----------------------------------------------------------------------- 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 04:07AM Process ID: 5971 Host: DESKTOP-586HRK8 PSIDATADIR: /home/lis1331/psi4/share/psi4 Memory: 500.0 MiB Threads: 4 ==> Input File <== -------------------------------------------------------------------------- memory 1200 mb set{ basis lanl2dz } molecule Mn2{ 0 1 Mn 0 0 0 Mn 0 0 4.1 } E,wfn = optimize('m06-L',return_wfn=True) -------------------------------------------------------------------------- Memory set to 1.118 GiB by Python driver. gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:07:38 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -2.050000000000 54.938045141000 MN 0.000000000000 0.000000000000 2.050000000000 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.03651 C = 0.03651 [cm^-1] Rotational constants: A = ************ B = 1094.47608 C = 1094.47608 [MHz] Nuclear repulsion = 29.040212666524390 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 458 Max Points = 255 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.5711568433E-03. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. WARNING: Atomic UHF is not converging! Try casting from a smaller basis or call Rob at CCMST. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -81.99258929967749 -8.19926e+01 1.19301e+00 Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 3, 0, 2, 2, 0, 4, 2, 2 ] @DF-RKS iter 1: -171.91243596376228 -8.99198e+01 5.94178e-01 Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] @DF-RKS iter 2: -201.97309514951945 -3.00607e+01 1.28139e-01 DIIS Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 3, 1, 1, 2, 1, 3, 2, 2 ] @DF-RKS iter 3: -192.24984318285593 9.72325e+00 1.39086e-01 DIIS Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 3, 1, 2, 2, 0, 3, 2, 2 ] @DF-RKS iter 4: -204.73675812527648 -1.24869e+01 1.09382e-01 DIIS @DF-RKS iter 5: -205.45819356789875 -7.21435e-01 1.10621e-01 DIIS @DF-RKS iter 6: -205.62314186266704 -1.64948e-01 1.29114e-01 DIIS Occupation by irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] @DF-RKS iter 7: -205.69714726699056 -7.40054e-02 9.95294e-02 DIIS @DF-RKS iter 8: -205.90356136753007 -2.06414e-01 1.06378e-01 DIIS @DF-RKS iter 9: -206.03238462474425 -1.28823e-01 9.97320e-02 DIIS @DF-RKS iter 10: -206.95644751314308 -9.24063e-01 5.65082e-02 DIIS @DF-RKS iter 11: -207.28334374044346 -3.26896e-01 3.78062e-02 DIIS @DF-RKS iter 12: -207.21200325318091 7.13405e-02 4.74068e-02 DIIS @DF-RKS iter 13: -207.43359625876116 -2.21593e-01 5.40248e-03 DIIS @DF-RKS iter 14: -207.44456403343554 -1.09678e-02 9.32811e-03 DIIS @DF-RKS iter 15: -207.45191711915390 -7.35309e-03 4.49604e-03 DIIS @DF-RKS iter 16: -207.45391744685190 -2.00033e-03 1.63668e-03 DIIS @DF-RKS iter 17: -207.45413033381598 -2.12887e-04 3.35330e-04 DIIS @DF-RKS iter 18: -207.45414615003332 -1.58162e-05 1.34208e-04 DIIS @DF-RKS iter 19: -207.45414972932042 -3.57929e-06 1.88643e-05 DIIS @DF-RKS iter 20: -207.45414993113326 -2.01813e-07 8.71032e-06 DIIS @DF-RKS iter 21: -207.45414995124327 -2.01100e-08 2.71407e-06 DIIS @DF-RKS iter 22: -207.45414995307257 -1.82931e-09 9.42503e-07 DIIS @DF-RKS iter 23: -207.45414995317921 -1.06638e-10 4.11687e-08 DIIS @DF-RKS iter 24: -207.45414995317984 -6.25278e-13 1.20268e-08 DIIS @DF-RKS iter 25: -207.45414995317981 2.84217e-14 5.99887e-10 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1B1u -2.983067 1Ag -2.983066 1B3g -1.917457 1B2g -1.917457 1B2u -1.917454 1B3u -1.917454 2Ag -1.916620 2B1u -1.916589 3Ag -0.130359 2B2u -0.111168 2B3u -0.111168 4Ag -0.111113 3B1u -0.110747 2B3g -0.108423 2B2g -0.108423 Virtual: 4B1u -0.095471 5Ag -0.052904 1B1g -0.049062 1Au -0.048708 5B1u -0.047769 6Ag -0.008876 3B3u -0.007563 3B2u -0.007563 3B2g 0.024213 3B3g 0.024213 6B1u 0.028939 4B3u 0.070872 4B2u 0.070872 7Ag 0.073377 4B2g 0.077029 4B3g 0.077029 7B1u 0.100775 8Ag 0.221773 8B1u 0.342939 5B2u 0.518324 5B3u 0.518324 9Ag 0.532539 9B1u 0.537122 10Ag 0.539712 5B3g 0.565320 5B2g 0.565320 2B1g 0.573554 2Au 0.578345 10B1u 0.697414 11B1u 3.020984 11Ag 3.021207 12Ag 29.421823 12B1u 31.438800 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.45414995317981 => Energetics <= Nuclear Repulsion Energy = 29.0402126665243898 One-Electron Energy = -421.5105516082208510 Two-Electron Energy = 208.1190742456778935 DFT Exchange-Correlation Energy = -23.1028852571612475 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.4541499531798081 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:07:42 2018 Module time: user time = 14.66 seconds = 0.24 minutes system time = 0.37 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes Total time: user time = 14.66 seconds = 0.24 minutes system time = 0.37 seconds = 0.01 minutes total time = 4 seconds = 0.07 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:07:42 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -2.050000000000 54.938045141000 MN 0.000000000000 0.000000000000 2.050000000000 54.938045141000 Nuclear repulsion = 29.040212666524390 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 458 Max Points = 255 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 -0.002914052791 2 0.000000000000 0.000000000000 0.002914052791 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:07:43 2018 Module time: user time = 3.42 seconds = 0.06 minutes system time = 0.06 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 18.08 seconds = 0.30 minutes system time = 0.43 seconds = 0.01 minutes total time = 5 seconds = 0.08 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.013966840771 2 0.000000000000 -0.000000000000 0.013966840771 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.016880893562 2 0.000000000000 -0.000000000000 0.016880893562 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Internal coordinates to be generated automatically. Detected frag 1 with atoms: 1 Detected frag 2 with atoms: 2 Unifying fragments since fragment_mode == SINGLE Increasing scaling to 2.200 to connect fragments. Connecting fragments 1 and 2 ---Fragment 1 Bond Connectivity--- 1 : 2 2 : 1 ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -3.8739385724 P 0.0000000000 0.0000000000 3.8739385724 0.0000000000 -0.0000000000 -0.0168808936 0.0000000000 -0.0000000000 0.0168808936 Previous optimization step data not found. Starting new optimization. ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 7.747877 4.100000 Current energy : -207.4541499532 Generating empirical Hessian (Schlegel '84) for each fragment. 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 0.75825 1.00000 1 1 0.58873 1.93297 1 2 0.51683 2.65912 1 3 0.50082 2.86759 1 4 0.50000 2.87881 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0932483034 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) = 4.100000 -0.139077 -0.264590 3.835410 --------------------------------------------------------------------------- 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 -207.45414995 -2.07e+02 1.69e-02 1.69e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.9177051373 P 0.0000000000 0.0000000000 1.9177051373 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.917705137301 MN 0.000000000000 0.000000000000 1.917705137301 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:07:56 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.917705137301 54.938045141000 MN 0.000000000000 0.000000000000 1.917705137301 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.04172 C = 0.04172 [cm^-1] Rotational constants: A = ************ B = 1250.69189 C = 1250.69189 [MHz] Nuclear repulsion = 31.043581627022665 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> 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: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 436 Max Points = 253 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.5501994984E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -207.47347425211376 -2.07473e+02 2.21829e-03 @DF-RKS iter 1: -207.46290532692711 1.05689e-02 1.38547e-03 @DF-RKS iter 2: -207.46250693979897 3.98387e-04 2.12023e-03 DIIS @DF-RKS iter 3: -207.46327185687912 -7.64917e-04 2.41017e-04 DIIS @DF-RKS iter 4: -207.46328917674208 -1.73199e-05 9.35344e-05 DIIS @DF-RKS iter 5: -207.46329067050050 -1.49376e-06 1.29728e-05 DIIS @DF-RKS iter 6: -207.46329078476143 -1.14261e-07 2.41856e-06 DIIS @DF-RKS iter 7: -207.46329078681492 -2.05350e-09 1.89795e-07 DIIS @DF-RKS iter 8: -207.46329078684610 -3.11786e-11 1.40535e-08 DIIS @DF-RKS iter 9: -207.46329078684613 -2.84217e-14 2.78912e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1B1u -2.982031 1Ag -2.982031 1B3u -1.916350 1B2u -1.916350 1B2g -1.916347 1B3g -1.916347 2Ag -1.915562 2B1u -1.915489 3Ag -0.132348 2B3u -0.110724 2B2u -0.110724 4Ag -0.109917 3B1u -0.109238 2B2g -0.106349 2B3g -0.106349 Virtual: 4B1u -0.091133 5Ag -0.053122 1B1g -0.047924 1Au -0.047256 5B1u -0.046172 3B3u -0.008563 3B2u -0.008563 6Ag -0.006747 3B2g 0.027055 3B3g 0.027055 6B1u 0.031639 4B3u 0.069828 4B2u 0.069828 7Ag 0.073287 4B2g 0.079381 4B3g 0.079381 7B1u 0.113806 8Ag 0.220045 8B1u 0.354635 5B3u 0.507912 5B2u 0.507912 9Ag 0.532010 10Ag 0.534302 9B1u 0.540818 2B1g 0.572886 2Au 0.582128 5B2g 0.583327 5B3g 0.583327 10B1u 0.741161 11Ag 3.001469 11B1u 3.048996 12Ag 29.472616 12B1u 31.606597 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.46329078684613 => Energetics <= Nuclear Repulsion Energy = 31.0435816270226645 One-Electron Energy = -425.5624473762447906 Two-Electron Energy = 210.1599553296053102 DFT Exchange-Correlation Energy = -23.1043803672293109 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.4632907868461302 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:07:58 2018 Module time: user time = 8.12 seconds = 0.14 minutes system time = 0.10 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 71.36 seconds = 1.19 minutes system time = 0.67 seconds = 0.01 minutes total time = 20 seconds = 0.33 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:07:58 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.917705137301 54.938045141000 MN 0.000000000000 0.000000000000 1.917705137301 54.938045141000 Nuclear repulsion = 31.043581627022665 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 436 Max Points = 253 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 -0.001608175410 2 0.000000000000 0.000000000000 0.001608175410 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:07:59 2018 Module time: user time = 3.32 seconds = 0.06 minutes system time = 0.04 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 74.75 seconds = 1.25 minutes system time = 0.71 seconds = 0.01 minutes total time = 21 seconds = 0.35 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 -0.018179239495 2 0.000000000000 0.000000000000 0.018179239495 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 -0.019787414905 2 0.000000000000 0.000000000000 0.019787414905 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -3.6239375131 P 0.0000000000 0.0000000000 3.6239375131 0.0000000000 0.0000000000 -0.0197874149 0.0000000000 0.0000000000 0.0197874149 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 7.247875 3.835410 Current energy : -207.4632907868 Energy change for the previous step: Projected : 0.0932483034 Actual : -0.0091408337 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 1.15762 1.00000 1 1 0.78609 1.99199 1 2 0.59621 3.30592 1 3 0.51804 4.29337 1 4 0.50087 4.57262 1 5 0.50000 4.58751 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0920857217 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) = 3.835410 -0.163023 -0.264590 3.570820 --------------------------------------------------------------------------- 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 -207.46329079 -9.14e-03 1.98e-02 1.98e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.7854102492 P 0.0000000000 0.0000000000 1.7854102492 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.785410249173 MN 0.000000000000 0.000000000000 1.785410249173 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:08:12 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.785410249173 54.938045141000 MN 0.000000000000 0.000000000000 1.785410249173 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.04813 C = 0.04813 [cm^-1] Rotational constants: A = ************ B = 1442.90571 C = 1442.90571 [MHz] Nuclear repulsion = 33.343841279033704 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> 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: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 436 Max Points = 252 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.5158215163E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -207.48532602021362 -2.07485e+02 4.10417e-03 @DF-RKS iter 1: -207.47327438658868 1.20516e-02 1.48845e-03 @DF-RKS iter 2: -207.47236404859794 9.10338e-04 4.12861e-03 DIIS @DF-RKS iter 3: -207.47386993708943 -1.50589e-03 3.10668e-04 DIIS @DF-RKS iter 4: -207.47389888279793 -2.89457e-05 7.70243e-05 DIIS @DF-RKS iter 5: -207.47390099264283 -2.10984e-06 1.22972e-05 DIIS @DF-RKS iter 6: -207.47390115064059 -1.57998e-07 4.21212e-06 DIIS @DF-RKS iter 7: -207.47390115406546 -3.42487e-09 4.24123e-07 DIIS @DF-RKS iter 8: -207.47390115412907 -6.36078e-11 1.21518e-08 DIIS @DF-RKS iter 9: -207.47390115412915 -8.52651e-14 1.46919e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -2.981193 1B1u -2.981190 1B3u -1.915389 1B2u -1.915389 1B2g -1.915376 1B3g -1.915376 2Ag -1.914758 2B1u -1.914624 3Ag -0.134867 2B3u -0.110793 2B2u -0.110793 4Ag -0.108864 3B1u -0.107661 2B2g -0.104088 2B3g -0.104088 Virtual: 4B1u -0.086589 5Ag -0.054045 1B1g -0.047000 1Au -0.045793 5B1u -0.044432 3B3u -0.009526 3B2u -0.009526 6Ag -0.004280 3B2g 0.029893 3B3g 0.029893 6B1u 0.034370 4B2u 0.068296 4B3u 0.068296 7Ag 0.073246 4B2g 0.082345 4B3g 0.082345 7B1u 0.129277 8Ag 0.218138 8B1u 0.363551 5B3u 0.495696 5B2u 0.495696 9Ag 0.530100 10Ag 0.538505 9B1u 0.545985 2B1g 0.570553 2Au 0.587308 5B2g 0.607827 5B3g 0.607827 10B1u 0.791634 11Ag 2.965620 11B1u 3.101217 12Ag 29.462466 12B1u 31.793071 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.47390115412915 => Energetics <= Nuclear Repulsion Energy = 33.3438412790337040 One-Electron Energy = -430.2055878261643898 Two-Electron Energy = 212.4935356862277729 DFT Exchange-Correlation Energy = -23.1056902932262425 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.4739011541291518 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:08:14 2018 Module time: user time = 8.56 seconds = 0.14 minutes system time = 0.09 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 128.94 seconds = 2.15 minutes system time = 0.98 seconds = 0.02 minutes total time = 36 seconds = 0.60 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:08:14 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.785410249173 54.938045141000 MN 0.000000000000 0.000000000000 1.785410249173 54.938045141000 Nuclear repulsion = 33.343841279033704 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 436 Max Points = 252 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000000000000 0.000000000000 0.001614865053 2 -0.000000000000 0.000000000000 -0.001614865053 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:08:15 2018 Module time: user time = 3.31 seconds = 0.06 minutes system time = 0.06 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 132.25 seconds = 2.20 minutes system time = 1.04 seconds = 0.02 minutes total time = 37 seconds = 0.62 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.024038573203 2 0.000000000000 -0.000000000000 0.024038573203 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.022423708150 2 0.000000000000 -0.000000000000 0.022423708150 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -3.3739364058 P 0.0000000000 0.0000000000 3.3739364058 0.0000000000 -0.0000000000 -0.0224237082 0.0000000000 -0.0000000000 0.0224237082 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 6.747873 3.570820 Current energy : -207.4739011541 Energy change for the previous step: Projected : 0.0920857217 Actual : -0.0106103673 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.00e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. 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 1.13120 1.00000 1 1 0.77285 1.99405 1 2 0.59025 3.28911 1 3 0.51626 4.23087 1 4 0.50072 4.48223 1 5 0.50000 4.49434 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0910309813 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) = 3.570820 -0.184743 -0.264589 3.306231 --------------------------------------------------------------------------- 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 -207.47390115 -1.06e-02 2.24e-02 2.24e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.6531155496 P 0.0000000000 0.0000000000 1.6531155496 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.653115549553 MN 0.000000000000 0.000000000000 1.653115549553 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:08:28 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.653115549553 54.938045141000 MN 0.000000000000 0.000000000000 1.653115549553 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.05614 C = 0.05614 [cm^-1] Rotational constants: A = ************ B = 1683.09092 C = 1683.09092 [MHz] Nuclear repulsion = 36.012265435693458 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> 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: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 432 Max Points = 254 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.4743459070E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -207.49844225526056 -2.07498e+02 6.12834e-03 @DF-RKS iter 1: -207.48461084548532 1.38314e-02 2.45654e-03 @DF-RKS iter 2: -207.48265279703011 1.95805e-03 5.52053e-03 DIIS @DF-RKS iter 3: -207.48552068285412 -2.86789e-03 4.28503e-04 DIIS @DF-RKS iter 4: -207.48556346998342 -4.27871e-05 1.30210e-04 DIIS @DF-RKS iter 5: -207.48556659292194 -3.12294e-06 2.07614e-05 DIIS @DF-RKS iter 6: -207.48556679582515 -2.02903e-07 5.66898e-06 DIIS @DF-RKS iter 7: -207.48556680073966 -4.91451e-09 7.28740e-07 DIIS @DF-RKS iter 8: -207.48556680088927 -1.49612e-10 2.46903e-08 DIIS @DF-RKS iter 9: -207.48556680088939 -1.13687e-13 1.51664e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -2.980434 1B1u -2.980417 1B3u -1.914438 1B2u -1.914438 1B2g -1.914409 1B3g -1.914409 2Ag -1.914135 2B1u -1.913883 3Ag -0.137916 2B3u -0.111476 2B2u -0.111476 4Ag -0.107891 3B1u -0.105819 2B3g -0.101343 2B2g -0.101343 Virtual: 4B1u -0.081655 5Ag -0.055938 1B1g -0.046262 1Au -0.044147 5B1u -0.042154 3B2u -0.010216 3B3u -0.010216 6Ag -0.001365 3B2g 0.032669 3B3g 0.032669 6B1u 0.037572 4B3u 0.066335 4B2u 0.066335 7Ag 0.073314 4B3g 0.086235 4B2g 0.086235 7B1u 0.147243 8Ag 0.219076 8B1u 0.372824 5B3u 0.484831 5B2u 0.484831 9Ag 0.526387 9B1u 0.553257 10Ag 0.556353 2B1g 0.566045 2Au 0.594503 5B2g 0.639239 5B3g 0.639239 10B1u 0.844177 11Ag 2.932355 11B1u 3.168874 12Ag 29.404001 12B1u 31.972540 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.48556680088939 => Energetics <= Nuclear Repulsion Energy = 36.0122654356934575 One-Electron Energy = -435.5848092177973285 Two-Electron Energy = 215.1944505447385723 DFT Exchange-Correlation Energy = -23.1074735635240884 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.4855668008893872 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:08:30 2018 Module time: user time = 8.07 seconds = 0.13 minutes system time = 0.08 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 185.86 seconds = 3.10 minutes system time = 1.26 seconds = 0.02 minutes total time = 52 seconds = 0.87 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:08:30 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.653115549553 54.938045141000 MN 0.000000000000 0.000000000000 1.653115549553 54.938045141000 Nuclear repulsion = 36.012265435693458 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 432 Max Points = 254 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 0.008266372865 2 0.000000000000 0.000000000000 -0.008266372865 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:08:31 2018 Module time: user time = 3.43 seconds = 0.06 minutes system time = 0.10 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 189.29 seconds = 3.15 minutes system time = 1.36 seconds = 0.02 minutes total time = 53 seconds = 0.88 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.032437649485 2 0.000000000000 -0.000000000000 0.032437649485 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.024171276620 2 0.000000000000 -0.000000000000 0.024171276620 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -3.1239356547 P 0.0000000000 0.0000000000 3.1239356547 0.0000000000 -0.0000000000 -0.0241712766 0.0000000000 -0.0000000000 0.0241712766 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 6.247871 3.306231 Current energy : -207.4855668009 Energy change for the previous step: Projected : 0.0910309813 Actual : -0.0116656468 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.00e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 3. Change in internal coordinate of 1.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. 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 1.10558 1.00000 1 1 0.76000 1.99588 1 2 0.58451 3.27096 1 3 0.51459 4.16707 1 4 0.50058 4.39236 1 5 0.50000 4.40213 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0903317987 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) = 3.306231 -0.199140 -0.264589 3.041642 --------------------------------------------------------------------------- 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 -207.48556680 -1.17e-02 2.42e-02 2.42e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.5208209820 P 0.0000000000 0.0000000000 1.5208209820 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.520820982023 MN 0.000000000000 0.000000000000 1.520820982023 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:08:44 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.520820982023 54.938045141000 MN 0.000000000000 0.000000000000 1.520820982023 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.06633 C = 0.06633 [cm^-1] Rotational constants: A = ************ B = 1988.64749 C = 1988.64749 [MHz] Nuclear repulsion = 39.144933341992839 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> 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: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 426 Max Points = 252 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.4341622905E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -207.51244636181596 -2.07512e+02 6.92560e-03 @DF-RKS iter 1: -207.49620201496441 1.62443e-02 3.16514e-03 @DF-RKS iter 2: -207.49207519170270 4.12682e-03 8.90456e-03 DIIS @DF-RKS iter 3: -207.49754218452557 -5.46699e-03 4.52281e-04 DIIS @DF-RKS iter 4: -207.49760018199666 -5.79975e-05 1.61618e-04 DIIS @DF-RKS iter 5: -207.49760477131235 -4.58932e-06 2.20327e-05 DIIS @DF-RKS iter 6: -207.49760501223167 -2.40919e-07 4.50233e-06 DIIS @DF-RKS iter 7: -207.49760501792531 -5.69364e-09 9.85227e-07 DIIS @DF-RKS iter 8: -207.49760501822101 -2.95699e-10 2.54996e-08 DIIS @DF-RKS iter 9: -207.49760501822124 -2.27374e-13 2.91607e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -2.979814 1B1u -2.979751 2Ag -1.913900 1B2u -1.913530 1B3u -1.913530 1B3g -1.913467 1B2g -1.913467 2B1u -1.913292 3Ag -0.141701 2B2u -0.113272 2B3u -0.113272 4Ag -0.107121 3B1u -0.103616 2B3g -0.097872 2B2g -0.097872 Virtual: 4B1u -0.076491 5Ag -0.059230 1B1g -0.045903 1Au -0.042267 5B1u -0.039261 3B2u -0.010547 3B3u -0.010547 6Ag 0.002138 3B3g 0.035200 3B2g 0.035200 6B1u 0.040856 4B2u 0.063980 4B3u 0.063980 7Ag 0.073633 4B3g 0.091350 4B2g 0.091350 7B1u 0.166858 8Ag 0.223237 8B1u 0.381690 5B2u 0.479713 5B3u 0.479713 9Ag 0.520595 2B1g 0.558925 9B1u 0.563030 10Ag 0.588178 2Au 0.604126 5B3g 0.676169 5B2g 0.676169 10B1u 0.880251 11Ag 2.923832 11B1u 3.210342 12Ag 29.335556 12B1u 32.144817 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.49760501822124 => Energetics <= Nuclear Repulsion Energy = 39.1449333419928394 One-Electron Energy = -441.8883656351166564 Two-Electron Energy = 218.3563644290825891 DFT Exchange-Correlation Energy = -23.1105371541799975 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.4976050182212362 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: 0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:08:47 2018 Module time: user time = 8.42 seconds = 0.14 minutes system time = 0.09 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 243.44 seconds = 4.06 minutes system time = 1.62 seconds = 0.03 minutes total time = 69 seconds = 1.15 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:08:47 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.520820982023 54.938045141000 MN 0.000000000000 0.000000000000 1.520820982023 54.938045141000 Nuclear repulsion = 39.144933341992839 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 426 Max Points = 252 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 0.021588414472 2 0.000000000000 0.000000000000 -0.021588414472 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:08:47 2018 Module time: user time = 3.35 seconds = 0.06 minutes system time = 0.08 seconds = 0.00 minutes total time = 0 seconds = 0.00 minutes Total time: user time = 246.79 seconds = 4.11 minutes system time = 1.70 seconds = 0.03 minutes total time = 69 seconds = 1.15 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.045227542405 2 0.000000000000 -0.000000000000 0.045227542405 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.023639127932 2 0.000000000000 -0.000000000000 0.023639127932 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -2.8739351532 P 0.0000000000 0.0000000000 2.8739351532 0.0000000000 -0.0000000000 -0.0236391279 0.0000000000 -0.0000000000 0.0236391279 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 5.747870 3.041642 Current energy : -207.4976050182 Energy change for the previous step: Projected : 0.0903317987 Actual : -0.0120382173 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.00e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 4. Change in internal coordinate of 1.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 3. Change in internal coordinate of 1.50e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. 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 1.07402 1.00000 1 1 0.74418 1.99779 1 2 0.57752 3.24578 1 3 0.51265 4.08389 1 4 0.50044 4.27853 1 5 0.50000 4.28588 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0905445294 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) = 3.041642 -0.194756 -0.264589 2.777053 --------------------------------------------------------------------------- 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 -207.49760502 -1.20e-02 2.36e-02 2.36e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.3885265251 P 0.0000000000 0.0000000000 1.3885265251 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.388526525110 MN 0.000000000000 0.000000000000 1.388526525110 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:09:00 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.388526525110 54.938045141000 MN 0.000000000000 0.000000000000 1.388526525110 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.07958 C = 0.07958 [cm^-1] Rotational constants: A = ************ B = 2385.64401 C = 2385.64401 [MHz] Nuclear repulsion = 42.874539945624051 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> 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: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 428 Max Points = 255 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.4047966135E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -207.52627892121359 -2.07526e+02 1.05955e-02 @DF-RKS iter 1: -207.50624658387579 2.00323e-02 4.11257e-03 @DF-RKS iter 2: -207.49802161061677 8.22497e-03 1.04166e-02 DIIS @DF-RKS iter 3: -207.50807283413863 -1.00512e-02 7.37309e-04 DIIS @DF-RKS iter 4: -207.50814488444789 -7.20503e-05 2.32016e-04 DIIS @DF-RKS iter 5: -207.50815112492802 -6.24048e-06 2.33273e-05 DIIS @DF-RKS iter 6: -207.50815138485893 -2.59931e-07 4.08283e-06 DIIS @DF-RKS iter 7: -207.50815139043357 -5.57463e-09 1.36292e-06 DIIS @DF-RKS iter 8: -207.50815139082181 -3.88241e-10 2.53416e-08 DIIS @DF-RKS iter 9: -207.50815139082209 -2.84217e-13 7.73894e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -2.979905 1B1u -2.979675 2Ag -1.915089 2B1u -1.913234 1B2u -1.913154 1B3u -1.913154 1B3g -1.912985 1B2g -1.912985 3Ag -0.146508 2B2u -0.117499 2B3u -0.117499 4Ag -0.107185 3B1u -0.101252 2B3g -0.093780 2B2g -0.093780 Virtual: 4B1u -0.071428 5Ag -0.064742 1B1g -0.046622 1Au -0.040446 5B1u -0.036152 3B3u -0.010797 3B2u -0.010797 6Ag 0.006185 3B3g 0.037184 3B2g 0.037184 6B1u 0.043755 4B3u 0.061162 4B2u 0.061162 7Ag 0.074311 4B3g 0.097841 4B2g 0.097841 7B1u 0.186881 8Ag 0.228980 8B1u 0.393635 5B2u 0.484480 5B3u 0.484480 9Ag 0.512640 2B1g 0.549064 9B1u 0.575289 2Au 0.615939 10Ag 0.631737 5B2g 0.714733 5B3g 0.714733 10B1u 0.858952 11Ag 2.954245 11B1u 3.150557 12Ag 29.271408 12B1u 32.345467 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.50815139082209 => Energetics <= Nuclear Repulsion Energy = 42.8745399456240506 One-Electron Energy = -449.3612206389123003 Two-Electron Energy = 222.0943954246472742 DFT Exchange-Correlation Energy = -23.1158661221811315 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.5081513908220927 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:09:03 2018 Module time: user time = 9.04 seconds = 0.15 minutes system time = 0.15 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 301.54 seconds = 5.03 minutes system time = 2.04 seconds = 0.03 minutes total time = 85 seconds = 1.42 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:09:03 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.388526525110 54.938045141000 MN 0.000000000000 0.000000000000 1.388526525110 54.938045141000 Nuclear repulsion = 42.874539945624051 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 428 Max Points = 255 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 0.048426252074 2 0.000000000000 0.000000000000 -0.048426252074 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:09:04 2018 Module time: user time = 3.48 seconds = 0.06 minutes system time = 0.03 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 305.02 seconds = 5.08 minutes system time = 2.07 seconds = 0.03 minutes total time = 86 seconds = 1.43 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.065879857808 2 0.000000000000 -0.000000000000 0.065879857808 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.017453605733 2 0.000000000000 -0.000000000000 0.017453605733 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -2.6239348607 P 0.0000000000 0.0000000000 2.6239348607 0.0000000000 -0.0000000000 -0.0174536057 0.0000000000 -0.0000000000 0.0174536057 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 5.247870 2.777053 Current energy : -207.5081513908 Energy change for the previous step: Projected : 0.0905445294 Actual : -0.0105463726 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.00e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 5. Change in internal coordinate of 1.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 4. Change in internal coordinate of 1.50e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 3. Change in internal coordinate of 2.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. 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 1.00658 1.00000 1 1 0.71040 1.99998 1 2 0.56291 3.17918 1 3 0.50889 3.88720 1 4 0.50023 4.02262 1 5 0.50000 4.02625 1 ------------------------------------------------ Norm of target step-size 0.50000 Projected energy change by RFO approximation: 0.0930186055 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) = 2.777053 -0.143795 -0.264589 2.512464 --------------------------------------------------------------------------- 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 -207.50815139 -1.05e-02 1.75e-02 1.75e-02 o 5.00e-01 5.00e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.2562321824 P 0.0000000000 0.0000000000 1.2562321824 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.256232182398 MN 0.000000000000 0.000000000000 1.256232182398 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:09:17 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.256232182398 54.938045141000 MN 0.000000000000 0.000000000000 1.256232182398 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.09722 C = 0.09722 [cm^-1] Rotational constants: A = ************ B = 2914.56784 C = 2914.56784 [MHz] Nuclear repulsion = 47.389675889971087 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> 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: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 428 Max Points = 256 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.3966188805E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -207.53597324569037 -2.07536e+02 1.28101e-02 @DF-RKS iter 1: -207.51091932548462 2.50539e-02 2.64043e-03 @DF-RKS iter 2: -207.49950985007703 1.14095e-02 9.15789e-03 DIIS @DF-RKS iter 3: -207.51267597034379 -1.31661e-02 7.80879e-04 DIIS @DF-RKS iter 4: -207.51276201814105 -8.60478e-05 2.49599e-04 DIIS @DF-RKS iter 5: -207.51277043889715 -8.42076e-06 2.53323e-05 DIIS @DF-RKS iter 6: -207.51277065800497 -2.19108e-07 3.62687e-06 DIIS @DF-RKS iter 7: -207.51277066253317 -4.52820e-09 1.12900e-06 DIIS @DF-RKS iter 8: -207.51277066284268 -3.09512e-10 8.51052e-08 DIIS @DF-RKS iter 9: -207.51277066284388 -1.19371e-12 8.60138e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -2.981668 1B1u -2.980833 2Ag -1.919798 1B3u -1.914119 1B2u -1.914119 2B1u -1.913981 1B2g -1.913568 1B3g -1.913568 3Ag -0.152437 2B2u -0.126386 2B3u -0.126386 4Ag -0.109226 3B1u -0.099107 2B3g -0.089230 2B2g -0.089230 Virtual: 5Ag -0.074496 4B1u -0.066903 1B1g -0.049631 1Au -0.039148 5B1u -0.032665 3B2u -0.011545 3B3u -0.011545 6Ag 0.010777 3B2g 0.038452 3B3g 0.038452 6B1u 0.045665 4B2u 0.057697 4B3u 0.057697 7Ag 0.075605 4B2g 0.105605 4B3g 0.105605 7B1u 0.208008 8Ag 0.233464 8B1u 0.413580 5B2u 0.501107 5B3u 0.501107 9Ag 0.502896 2B1g 0.536855 9B1u 0.588976 2Au 0.628928 10Ag 0.684829 5B3g 0.747338 5B2g 0.747338 10B1u 0.764621 11Ag 3.028453 11B1u 3.033181 12Ag 29.231249 12B1u 32.581063 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.51277066284388 => Energetics <= Nuclear Repulsion Energy = 47.3896758899710875 One-Electron Energy = -458.3433101292373522 Two-Electron Energy = 226.5679140314780398 DFT Exchange-Correlation Energy = -23.1270504550556772 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.5127706628438773 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:09:20 2018 Module time: user time = 8.85 seconds = 0.15 minutes system time = 0.11 seconds = 0.00 minutes total time = 3 seconds = 0.05 minutes Total time: user time = 360.85 seconds = 6.01 minutes system time = 2.43 seconds = 0.04 minutes total time = 102 seconds = 1.70 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:09:20 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.256232182398 54.938045141000 MN 0.000000000000 0.000000000000 1.256232182398 54.938045141000 Nuclear repulsion = 47.389675889971087 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 428 Max Points = 256 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 0.104249670703 2 0.000000000000 0.000000000000 -0.104249670703 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:09:21 2018 Module time: user time = 3.45 seconds = 0.06 minutes system time = 0.05 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 364.30 seconds = 6.07 minutes system time = 2.48 seconds = 0.04 minutes total time = 103 seconds = 1.72 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 -0.101996112056 2 0.000000000000 0.000000000000 0.101996112056 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 0.002253558647 2 0.000000000000 0.000000000000 -0.002253558647 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -2.3739347840 P 0.0000000000 0.0000000000 2.3739347840 0.0000000000 0.0000000000 0.0022535586 0.0000000000 0.0000000000 -0.0022535586 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.747870 2.512464 Current energy : -207.5127706628 Energy change for the previous step: Projected : 0.0930186055 Actual : -0.0046192720 Performing BFGS update. Previous computed or guess Hessian on step 1. Change in internal coordinate of 5.00e-01 exceeds limit of 5.00e-01. Skipping Hessian update for step 6. Change in internal coordinate of 1.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 5. Change in internal coordinate of 1.50e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 4. Change in internal coordinate of 2.00e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 3. Change in internal coordinate of 2.50e+00 exceeds limit of 5.00e-01. Skipping Hessian update for step 2. Steps to be used in Hessian update: 1 Taking RFO optimization step. Going to follow RFO solution 1. Using RFO vector 1. Norm of target step-size 0.31767 Projected energy change by RFO approximation: 0.0451817617 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) = 2.512464 0.018566 0.168104 2.680568 --------------------------------------------------------------------------- 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 -207.51277066 -4.62e-03 2.25e-03 2.25e-03 o 3.18e-01 3.18e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.3402840608 P 0.0000000000 0.0000000000 1.3402840608 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.340284060814 MN 0.000000000000 0.000000000000 1.340284060814 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:09:34 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.340284060814 54.938045141000 MN 0.000000000000 0.000000000000 1.340284060814 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.08541 C = 0.08541 [cm^-1] Rotational constants: A = ************ B = 2560.47354 C = 2560.47354 [MHz] Nuclear repulsion = 44.417775087339258 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> 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: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 426 Max Points = 255 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.3994628461E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -207.50116055635641 -2.07501e+02 8.69440e-03 @DF-RKS iter 1: -207.51047416944328 -9.31361e-03 1.57471e-03 @DF-RKS iter 2: -207.50862851754172 1.84565e-03 4.36097e-03 DIIS @DF-RKS iter 3: -207.51086285246063 -2.23433e-03 4.65026e-04 DIIS @DF-RKS iter 4: -207.51089447634837 -3.16239e-05 1.74620e-04 DIIS @DF-RKS iter 5: -207.51089710876786 -2.63242e-06 2.36206e-05 DIIS @DF-RKS iter 6: -207.51089722159307 -1.12825e-07 3.39215e-06 DIIS @DF-RKS iter 7: -207.51089722346074 -1.86768e-09 6.12193e-07 DIIS @DF-RKS iter 8: -207.51089722353672 -7.59712e-11 3.34194e-08 DIIS @DF-RKS iter 9: -207.51089722353686 -1.42109e-13 3.10972e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -2.980313 1B1u -2.979944 2Ag -1.916273 2B1u -1.913440 1B3u -1.913318 1B2u -1.913318 1B2g -1.913062 1B3g -1.913062 3Ag -0.148551 2B3u -0.120071 2B2u -0.120071 4Ag -0.107637 3B1u -0.100438 2B2g -0.092199 2B3g -0.092199 Virtual: 4B1u -0.069702 5Ag -0.067652 1B1g -0.047386 1Au -0.039899 5B1u -0.034999 3B3u -0.010985 3B2u -0.010985 6Ag 0.007790 3B2g 0.037725 3B3g 0.037725 6B1u 0.044601 4B3u 0.059978 4B2u 0.059978 7Ag 0.074687 4B2g 0.100531 4B3g 0.100531 7B1u 0.194224 8Ag 0.230925 8B1u 0.399845 5B3u 0.489151 5B2u 0.489151 9Ag 0.509249 2B1g 0.544845 9B1u 0.580205 2Au 0.620627 10Ag 0.650084 5B2g 0.727828 5B3g 0.727828 10B1u 0.829401 11Ag 2.976026 11B1u 3.102712 12Ag 29.251555 12B1u 32.428427 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.51089722353686 => Energetics <= Nuclear Repulsion Energy = 44.4177750873392583 One-Electron Energy = -452.4393166665780655 Two-Electron Energy = 223.6295311134872748 DFT Exchange-Correlation Energy = -23.1188867577852974 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.5108972235368583 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:09:36 2018 Module time: user time = 8.44 seconds = 0.14 minutes system time = 0.08 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 419.63 seconds = 6.99 minutes system time = 2.70 seconds = 0.04 minutes total time = 118 seconds = 1.97 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:09:36 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.340284060814 54.938045141000 MN 0.000000000000 0.000000000000 1.340284060814 54.938045141000 Nuclear repulsion = 44.417775087339258 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 426 Max Points = 255 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 0.064095618199 2 0.000000000000 0.000000000000 -0.064095618199 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:09:37 2018 Module time: user time = 3.28 seconds = 0.05 minutes system time = 0.09 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 422.91 seconds = 7.05 minutes system time = 2.79 seconds = 0.05 minutes total time = 119 seconds = 1.98 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.076672855511 2 0.000000000000 -0.000000000000 0.076672855511 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.012577237311 2 0.000000000000 -0.000000000000 0.012577237311 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -2.5327698152 P 0.0000000000 0.0000000000 2.5327698152 0.0000000000 -0.0000000000 -0.0125772373 0.0000000000 -0.0000000000 0.0125772373 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 5.065540 2.680568 Current energy : -207.5108972235 Energy change for the previous step: Projected : 0.0451817617 Actual : 0.0018734393 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 0.39638 Projected energy change by RFO approximation: 0.0635836798 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) = 2.680568 -0.103620 -0.209756 2.470812 --------------------------------------------------------------------------- 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 -207.51089722 1.87e-03 1.26e-02 1.26e-02 o 3.96e-01 3.96e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.2354059722 P 0.0000000000 0.0000000000 1.2354059722 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.235405972226 MN 0.000000000000 0.000000000000 1.235405972226 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:09:50 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.235405972226 54.938045141000 MN 0.000000000000 0.000000000000 1.235405972226 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.10052 C = 0.10052 [cm^-1] Rotational constants: A = ************ B = 3013.66244 C = 3013.66244 [MHz] Nuclear repulsion = 48.188560930371075 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> 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: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 428 Max Points = 256 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.3962961180E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -207.53103423199789 -2.07531e+02 1.19536e-02 @DF-RKS iter 1: -207.51144510968746 1.95891e-02 2.33947e-03 @DF-RKS iter 2: -207.50564060230954 5.80451e-03 8.47857e-03 DIIS @DF-RKS iter 3: -207.51232437059298 -6.68377e-03 6.47679e-04 DIIS @DF-RKS iter 4: -207.51237877007034 -5.43995e-05 1.66774e-04 DIIS @DF-RKS iter 5: -207.51238461191207 -5.84184e-06 1.23214e-05 DIIS @DF-RKS iter 6: -207.51238469905618 -8.71441e-08 4.87182e-06 DIIS @DF-RKS iter 7: -207.51238470222322 -3.16703e-09 9.34680e-07 DIIS @DF-RKS iter 8: -207.51238470237962 -1.56405e-10 5.49270e-08 DIIS @DF-RKS iter 9: -207.51238470237990 -2.84217e-13 3.34165e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -2.982155 1B1u -2.981132 2Ag -1.921042 1B2u -1.914437 1B3u -1.914437 2B1u -1.914128 1B3g -1.913768 1B2g -1.913768 3Ag -0.153455 2B2u -0.128387 2B3u -0.128387 4Ag -0.109817 3B1u -0.098796 2B3g -0.088424 2B2g -0.088424 Virtual: 5Ag -0.076642 4B1u -0.066246 1B1g -0.050407 1Au -0.039005 5B1u -0.031970 3B3u -0.011749 3B2u -0.011749 6Ag 0.011556 3B2g 0.038596 3B3g 0.038596 6B1u 0.045854 4B2u 0.057091 4B3u 0.057091 7Ag 0.075908 4B3g 0.106932 4B2g 0.106932 7B1u 0.211910 8Ag 0.233853 8B1u 0.417434 9Ag 0.501254 5B2u 0.504786 5B3u 0.504786 2B1g 0.534780 9B1u 0.591145 2Au 0.630961 10Ag 0.694001 10B1u 0.751248 5B2g 0.751265 5B3g 0.751265 11B1u 3.026988 11Ag 3.044602 12Ag 29.230388 12B1u 32.620536 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.51238470237990 => Energetics <= Nuclear Repulsion Energy = 48.1885609303710751 One-Electron Energy = -459.9250562275057064 Two-Electron Energy = 227.3540173139859064 DFT Exchange-Correlation Energy = -23.1299067192311867 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.5123847023799044 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: 0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:09:52 2018 Module time: user time = 8.39 seconds = 0.14 minutes system time = 0.06 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 477.83 seconds = 7.96 minutes system time = 3.06 seconds = 0.05 minutes total time = 134 seconds = 2.23 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:09:52 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.235405972226 54.938045141000 MN 0.000000000000 0.000000000000 1.235405972226 54.938045141000 Nuclear repulsion = 48.188560930371075 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 428 Max Points = 256 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 0.117482042175 2 0.000000000000 0.000000000000 -0.117482042175 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:09:53 2018 Module time: user time = 3.41 seconds = 0.06 minutes system time = 0.05 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 481.24 seconds = 8.02 minutes system time = 3.11 seconds = 0.05 minutes total time = 135 seconds = 2.25 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 -0.109836522153 2 0.000000000000 -0.000000000000 0.109836522153 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 -0.000000000000 0.007645520022 2 0.000000000000 -0.000000000000 -0.007645520022 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -2.3345789504 P 0.0000000000 0.0000000000 2.3345789504 0.0000000000 -0.0000000000 0.0076455200 0.0000000000 -0.0000000000 -0.0076455200 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.669158 2.470812 Current energy : -207.5123847024 Energy change for the previous step: Projected : 0.0635836798 Actual : -0.0014874788 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. Norm of target step-size 0.11025 Projected energy change by RFO approximation: 0.0051719869 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) = 2.470812 0.062989 0.058343 2.529155 --------------------------------------------------------------------------- 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 -207.51238470 -1.49e-03 7.65e-03 7.65e-03 o 1.10e-01 1.10e-01 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.2645774919 P 0.0000000000 0.0000000000 1.2645774919 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.264577491862 MN 0.000000000000 0.000000000000 1.264577491862 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:10:06 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.264577491862 54.938045141000 MN 0.000000000000 0.000000000000 1.264577491862 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.09594 C = 0.09594 [cm^-1] Rotational constants: A = ************ B = 2876.22663 C = 2876.22663 [MHz] Nuclear repulsion = 47.076937830601167 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> 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: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 430 Max Points = 256 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.3967187614E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -207.50924980864991 -2.07509e+02 3.01068e-03 @DF-RKS iter 1: -207.51277673988884 -3.52693e-03 3.78214e-04 @DF-RKS iter 2: -207.51264322646620 1.33513e-04 1.34063e-03 DIIS @DF-RKS iter 3: -207.51280656096836 -1.63335e-04 1.52620e-04 DIIS @DF-RKS iter 4: -207.51280962936471 -3.06840e-06 5.20840e-05 DIIS @DF-RKS iter 5: -207.51280997484582 -3.45481e-07 7.53583e-06 DIIS @DF-RKS iter 6: -207.51280998536765 -1.05218e-08 2.05690e-06 DIIS @DF-RKS iter 7: -207.51280998572034 -3.52685e-10 1.82351e-07 DIIS @DF-RKS iter 8: -207.51280998572648 -6.13909e-12 7.86029e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -2.981493 1B1u -2.980722 2Ag -1.919349 1B2u -1.914007 1B3u -1.914007 2B1u -1.913925 1B3g -1.913497 1B2g -1.913497 3Ag -0.152034 2B2u -0.125639 2B3u -0.125639 4Ag -0.109014 3B1u -0.099235 2B3g -0.089544 2B2g -0.089544 Virtual: 5Ag -0.073694 4B1u -0.067170 1B1g -0.049348 1Au -0.039211 5B1u -0.032930 3B2u -0.011472 3B3u -0.011472 6Ag 0.010469 3B2g 0.038391 3B3g 0.038391 6B1u 0.045582 4B3u 0.057936 4B2u 0.057936 7Ag 0.075494 4B3g 0.105080 4B2g 0.105080 7B1u 0.206519 8Ag 0.233277 8B1u 0.412068 5B3u 0.499712 5B2u 0.499712 9Ag 0.503547 2B1g 0.537677 9B1u 0.588103 2Au 0.628106 10Ag 0.681221 5B2g 0.745647 5B3g 0.745647 10B1u 0.770644 11Ag 3.022364 11B1u 3.037342 12Ag 29.232120 12B1u 32.565479 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.51280998572648 => Energetics <= Nuclear Repulsion Energy = 47.0769378306011674 One-Electron Energy = -457.7234688468176955 Two-Electron Energy = 226.2597347145902518 DFT Exchange-Correlation Energy = -23.1260136841002399 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.5128099857264772 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: 0.0000 Y: 0.0000 Z: 0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: 0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:10:08 2018 Module time: user time = 8.12 seconds = 0.14 minutes system time = 0.03 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 535.69 seconds = 8.93 minutes system time = 3.40 seconds = 0.06 minutes total time = 150 seconds = 2.50 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:10:08 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.264577491862 54.938045141000 MN 0.000000000000 0.000000000000 1.264577491862 54.938045141000 Nuclear repulsion = 47.076937830601167 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 430 Max Points = 256 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 0.099330991997 2 0.000000000000 0.000000000000 -0.099330991997 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:10:09 2018 Module time: user time = 3.27 seconds = 0.05 minutes system time = 0.05 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 538.96 seconds = 8.98 minutes system time = 3.45 seconds = 0.06 minutes total time = 151 seconds = 2.52 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000000000000 -0.000000000000 -0.099040630298 2 -0.000000000000 -0.000000000000 0.099040630298 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 -0.000000000000 -0.000000000000 0.000290361698 2 -0.000000000000 -0.000000000000 -0.000290361698 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -2.3897051334 P 0.0000000000 0.0000000000 2.3897051334 -0.0000000000 -0.0000000000 0.0002903617 -0.0000000000 -0.0000000000 -0.0002903617 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.779410 2.529155 Current energy : -207.5128099857 Energy change for the previous step: Projected : 0.0051719869 Actual : -0.0004252833 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 0.00646 Projected energy change by RFO approximation: 0.0000189667 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) = 2.529155 0.002392 0.003417 2.532572 --------------------------------------------------------------------------- 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 -207.51280999 -4.25e-04 2.90e-04 * 2.90e-04 o 6.46e-03 6.46e-03 o ~ --------------------------------------------------------------------------------------------- Writing optimization data to binary file. Structure for next step: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.2662857648 P 0.0000000000 0.0000000000 1.2662857648 -------------------------- OPTKING Finished Execution -------------------------- Structure for next step: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.266285764835 MN 0.000000000000 0.000000000000 1.266285764835 gradient() will perform analytic gradient computation. *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:10:22 2018 => Loading Basis Set <= Name: LANL2DZ Role: ORBITAL Keyword: BASIS atoms 1-2 entry MN line 452 (ECP: line 1853) file /home/lis1331/psi4/share/psi4/basis/lanl2dz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel Smith RKS Reference 4 Threads, 1144 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.266285764835 54.938045141000 MN 0.000000000000 0.000000000000 1.266285764835 54.938045141000 Running in d2h symmetry. Rotational constants: A = ************ B = 0.09568 C = 0.09568 [cm^-1] Rotational constants: A = ************ B = 2868.47156 C = 2868.47156 [MHz] Nuclear repulsion = 47.013429053381756 Charge = 0 Multiplicity = 1 Electrons = 30 Nalpha = 15 Nbeta = 15 ==> 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: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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 = 45300 Total Blocks = 428 Max Points = 256 Max Functions = 48 => Loading Basis Set <= Name: (LANL2DZ AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1-2 entry MN line 1857 file /home/lis1331/psi4/share/psi4/basis/def2-qzvpp-jkfit.gbs Reading orbitals from file 180, no projection. ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- Ag 12 12 0 0 0 0 B1g 2 2 0 0 0 0 B2g 5 5 0 0 0 0 B3g 5 5 0 0 0 0 Au 2 2 0 0 0 0 B1u 12 12 0 0 0 0 B2u 5 5 0 0 0 0 B3u 5 5 0 0 0 0 ------------------------------------------------------- Total 48 48 15 15 15 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): 858 Algorithm: Core Integral Cache: NONE Schwarz Cutoff: 1E-12 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 Spherical Harmonics?: false Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 3.3967395510E-03. Using Symmetric Orthogonalization. SCF Guess: Orbitals guess was supplied from a previous computation. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RKS iter 0: -207.51257139993342 -2.07513e+02 1.69640e-04 @DF-RKS iter 1: -207.51281022512276 -2.38825e-04 2.78613e-05 @DF-RKS iter 2: -207.51280946293420 7.62189e-07 6.65936e-05 DIIS @DF-RKS iter 3: -207.51281036852026 -9.05586e-07 7.85713e-06 DIIS @DF-RKS iter 4: -207.51281038091793 -1.23977e-08 3.61183e-06 DIIS @DF-RKS iter 5: -207.51281038221106 -1.29313e-09 4.33256e-07 DIIS @DF-RKS iter 6: -207.51281038224829 -3.72324e-11 1.02006e-07 DIIS @DF-RKS iter 7: -207.51281038224951 -1.22213e-12 9.83870e-09 DIIS ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1Ag -2.981458 1B1u -2.980700 2Ag -1.919260 1B2u -1.913985 1B3u -1.913985 2B1u -1.913913 1B3g -1.913483 1B2g -1.913483 3Ag -0.151952 2B2u -0.125489 2B3u -0.125489 4Ag -0.108973 3B1u -0.099261 2B3g -0.089608 2B2g -0.089608 Virtual: 5Ag -0.073534 4B1u -0.067225 1B1g -0.049292 1Au -0.039224 5B1u -0.032983 3B3u -0.011458 3B2u -0.011458 6Ag 0.010407 3B3g 0.038378 3B2g 0.038378 6B1u 0.045564 4B3u 0.057984 4B2u 0.057984 7Ag 0.075472 4B2g 0.104973 4B3g 0.104973 7B1u 0.206218 8Ag 0.233237 8B1u 0.411761 5B3u 0.499432 5B2u 0.499432 9Ag 0.503679 2B1g 0.537844 9B1u 0.587924 2Au 0.627938 10Ag 0.680488 5B2g 0.745293 5B3g 0.745293 10B1u 0.771913 11Ag 3.021144 11B1u 3.038300 12Ag 29.232334 12B1u 32.562303 Final Occupation by Irrep: Ag B1g B2g B3g Au B1u B2u B3u DOCC [ 4, 0, 2, 2, 0, 3, 2, 2 ] Energy converged. @DF-RKS Final Energy: -207.51281038224951 => Energetics <= Nuclear Repulsion Energy = 47.0134290533817563 One-Electron Energy = -457.5975560794266244 Two-Electron Energy = 226.1971253616766262 DFT Exchange-Correlation Energy = -23.1258087178812524 Empirical Dispersion Energy = 0.0000000000000000 VV10 Nonlocal Energy = 0.0000000000000000 Total Energy = -207.5128103822495120 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: 0.0000 Y: 0.0000 Z: -0.0000 Electronic Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: 0.0000 Dipole Moment: [e a0] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 Dipole Moment: [D] X: 0.0000 Y: 0.0000 Z: -0.0000 Total: 0.0000 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:10:24 2018 Module time: user time = 7.39 seconds = 0.12 minutes system time = 0.12 seconds = 0.00 minutes total time = 2 seconds = 0.03 minutes Total time: user time = 593.29 seconds = 9.89 minutes system time = 3.68 seconds = 0.06 minutes total time = 166 seconds = 2.77 minutes *** tstart() called on DESKTOP-586HRK8 *** at Mon Jul 9 04:10:24 2018 ------------------------------------------------------------ SCF GRAD Rob Parrish, Justin Turney, Andy Simmonett, and Alex Sokolov ------------------------------------------------------------ ==> Geometry <== Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- MN 0.000000000000 0.000000000000 -1.266285764835 54.938045141000 MN 0.000000000000 0.000000000000 1.266285764835 54.938045141000 Nuclear repulsion = 47.013429053381756 ==> Basis Set <== Basis Set: LANL2DZ Blend: LANL2DZ Number of shells: 16 Number of basis function: 48 Number of Cartesian functions: 48 Spherical Harmonics?: false Max angular momentum: 2 Core potential: LANL2DZ Number of shells: 6 Number of ECP primitives: 26 Number of ECP core electrons: 20 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): 858 Schwarz Cutoff: 0E+00 Fitting Condition: 1E-12 => Auxiliary Basis Set <= Basis Set: (LANL2DZ AUX) Blend: DEF2-QZVPP-JKFIT Number of shells: 116 Number of basis function: 754 Number of Cartesian functions: 754 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 = 45300 Total Blocks = 428 Max Points = 256 Max Functions = 48 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 0.098353425556 2 0.000000000000 0.000000000000 -0.098353425556 *** tstop() called on DESKTOP-586HRK8 at Mon Jul 9 04:10:25 2018 Module time: user time = 3.34 seconds = 0.06 minutes system time = 0.11 seconds = 0.00 minutes total time = 1 seconds = 0.02 minutes Total time: user time = 596.63 seconds = 9.94 minutes system time = 3.79 seconds = 0.06 minutes total time = 167 seconds = 2.78 minutes ==> Adding ECP gradient terms (computed numerically) <== -ECP Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 -0.098448520921 2 0.000000000000 0.000000000000 0.098448520921 -Total Gradient: Atom X Y Z ------ ----------------- ----------------- ----------------- 1 0.000000000000 0.000000000000 -0.000095095365 2 0.000000000000 0.000000000000 0.000095095365 ----------------------------------------- OPTKING 2.0: for geometry optimizations - R.A. King, Bethel University ----------------------------------------- Previous internal coordinate definitions found. ---Fragment 1 Geometry and Gradient--- P 0.0000000000 0.0000000000 -2.3929333015 P 0.0000000000 0.0000000000 2.3929333015 0.0000000000 0.0000000000 -0.0000950954 0.0000000000 0.0000000000 0.0000950954 ---Fragment 1 Intrafragment Coordinates--- - Coordinate - - BOHR/RAD - - ANG/DEG - R(1,2) = 4.785867 2.532572 Current energy : -207.5128103822 Energy change for the previous step: Projected : 0.0000189667 Actual : -0.0000003965 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 0.00143 Projected energy change by RFO approximation: 0.0000008915 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) = 2.532572 -0.000783 -0.000759 2.531813 --------------------------------------------------------------------------- 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 -207.51281038 -3.97e-07 * 9.51e-05 * 9.51e-05 o 1.43e-03 1.43e-03 o ~ --------------------------------------------------------------------------------------------- **** Optimization is complete! (in 11 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 -207.454149953180 -207.454149953180 0.01688089 0.01688089 0.50000212 0.50000212 ~ 2 -207.463290786846 -0.009140833666 0.01978741 0.01978741 0.50000221 0.50000221 ~ 3 -207.473901154129 -0.010610367283 0.02242371 0.02242371 0.50000150 0.50000150 ~ 4 -207.485566800889 -0.011665646760 0.02417128 0.02417128 0.50000100 0.50000100 ~ 5 -207.497605018221 -0.012038217332 0.02363913 0.02363913 0.50000058 0.50000058 ~ 6 -207.508151390822 -0.010546372601 0.01745361 0.01745361 0.50000015 0.50000015 ~ 7 -207.512770662844 -0.004619272022 0.00225356 0.00225356 0.31767006 0.31767006 ~ 8 -207.510897223537 0.001873439307 0.01257724 0.01257724 0.39638173 0.39638173 ~ 9 -207.512384702380 -0.001487478843 0.00764552 0.00764552 0.11025237 0.11025237 ~ 10 -207.512809985726 -0.000425283347 0.00029036 0.00029036 0.00645634 0.00645634 ~ 11 -207.512810382250 -0.000000396523 0.00009510 0.00009510 0.00143379 0.00143379 ~ --------------------------------------------------------------------------------------------------------------- ~ Writing optimization data to binary file. Final energy is -207.5128103822495 Final (previous) structure: Cartesian Geometry (in Angstrom) P 0.0000000000 0.0000000000 -1.2662857648 P 0.0000000000 0.0000000000 1.2662857648 Saving final (previous) structure. Removing binary optimization data file. -------------------------- OPTKING Finished Execution -------------------------- Final optimized geometry and variables: Molecular point group: d2h Full point group: D_inf_h Geometry (in Angstrom), charge = 0, multiplicity = 1: MN 0.000000000000 0.000000000000 -1.266285764835 MN 0.000000000000 0.000000000000 1.266285764835 Removing binary optimization data file. Cleaning optimization helper files. Psi4 stopped on: Monday, 09 July 2018 04:10AM Psi4 wall time for execution: 0:02:59.76 *** Psi4 exiting successfully. Buy a developer a beer!