***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Chemical Energy Conversion # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 3.0.3 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmytro Bykov : SCF Hessian Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Extrapolation schemes; parallel MDCI Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CIS Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD Barbara Sandhoefer : DKH picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF convergence, NEVPT2 Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, T. Risthaus : VdW corrections, initial TS optimization, DFT functionals, gCP Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Your calculation utilizes the basis: cc-VDZ Cite in your paper: H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). Your calculation utilizes polarization functions from the basis: cc-pVDZ Cite in your paper: H : T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). He : D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 100, 2975 (1994). Li - Ne: T.H. Dunning, Jr. J. Chem. Phys. 90, 1007 (1989). Na - Mg: D.E. Woon and T.H. Dunning, Jr. (to be published) Al - Ar: D.E. Woon and T.H. Dunning, Jr. J. Chem. Phys. 98, 1358 (1993). XCFun DFT library Copyright 2009-2010 Ulf Ekstrom and contributors. See http://admol.org/xcfun for more information. This is free soft- ware; see the source code for copying conditions. There is ABSOLUTELY NO WARRANTY; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. For details see the documentation. Scientific users of this library should cite U. Ekstrom, L. Visscher, R. Bast, A. J. Thorvald- sen and K. Ruud; J.Chem.Theor.Comp. 2010, DOI: 10.1021/ct100117s XCFun Version 0.99 ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: The RI method has been chosen with no auxiliary basis (AUX or GTOAUX in BASIS block) Your calculation utilizes aux bases from the TurboMole library Cite in your paper: The Ahlrichs auxiliary basis sets were obtained from the TurboMole basis set library under ftp.chemie.uni-karlsruhe.de/pub/jbasen H - Ba; Hf - At: 1) K. Eichkorn, O. Treutler, H. Ohm, M. Haser and R. Ahlrichs, Chem. Phys. Letters 240, 283 (1995). 2) K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs, Theor. Chem. Acc. 97, 119 (1997) Rb-I : uncontracted bases constructed by FN 'by inspection' (01/2002) Standard SV/J expansion basis used (GTOAUX=VDZ_J) Now building the actual basis set INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = qm_mo6zx.inp | 1> !RKS RIJCOSX M062X cc-pVDZ PMODEL | 2> % output | 3> Print[P_hirshfeld] 1 | 4> end | 5> *xyz 0 1 | 6> O 0.00000 0.00000 0.00000 | 7> H 0.00000 -0.94570 0.00000 | 8> C -1.33503 0.45942 0.00000 | 9> H -1.35881 1.54961 0.00000 | 10> H -1.86232 0.10342 -0.88556 | 11> H -1.86232 0.10342 0.88556 | 12> * | 13> | 14> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- O 0.000000 0.000000 0.000000 H 0.000000 -0.945700 0.000000 C -1.335030 0.459420 0.000000 H -1.358810 1.549610 0.000000 H -1.862320 0.103420 -0.885560 H -1.862320 0.103420 0.885560 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 O 8.0000 0 15.999 0.000000000000000 0.000000000000000 0.000000000000000 1 H 1.0000 0 1.008 0.000000000000000 -1.787114004849328 0.000000000000000 2 C 6.0000 0 12.011 -2.522841080568889 0.868177980446101 0.000000000000000 3 H 1.0000 0 1.008 -2.567778768033536 2.928338514385711 0.000000000000000 4 H 1.0000 0 1.008 -3.519274773724225 0.195435476770136 -1.673465875155304 5 H 1.0000 0 1.008 -3.519274773724225 0.195435476770136 1.673465875155304 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- O 0 0 0 0.000000 0.000 0.000 H 1 0 0 0.945700 0.000 0.000 C 1 2 0 1.411868 108.990 0.000 H 3 1 2 1.090449 110.239 180.000 H 3 1 2 1.090407 110.550 299.851 H 3 1 2 1.090407 110.550 60.149 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- O 0 0 0 0.000000 0.000 0.000 H 1 0 0 1.787114 0.000 0.000 C 1 2 0 2.668044 108.990 0.000 H 3 1 2 2.060651 110.239 180.000 H 3 1 2 2.060570 110.550 299.851 H 3 1 2 2.060570 110.550 60.149 --------------------- BASIS SET INFORMATION --------------------- There are 3 groups of distinct atoms Group 1 Type O : 17s4p1d contracted to 3s2p1d pattern {881/31/1} Group 2 Type H : 4s1p contracted to 2s1p pattern {31/1} Group 3 Type C : 17s4p1d contracted to 3s2p1d pattern {881/31/1} Atom 0O basis set group => 1 Atom 1H basis set group => 2 Atom 2C basis set group => 3 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 3 groups of distinct atoms Group 1 Type O : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1} Group 2 Type H : 4s2p contracted to 2s1p pattern {31/2} Group 3 Type C : 8s3p3d1f contracted to 6s3p3d1f pattern {311111/111/111/1} Atom 0O basis set group => 1 Atom 1H basis set group => 2 Atom 2C basis set group => 3 Atom 3H basis set group => 2 Atom 4H basis set group => 2 Atom 5H basis set group => 2 ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 64 # of primitive gaussian functions ... 96 # of contracted shells ... 24 # of contracted basis functions ... 48 Highest angular momentum ... 2 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 54 # of primitive gaussian functions ... 118 # of contracted shells ... 38 # of contracted aux-basis functions ... 94 Highest angular momentum ... 3 Maximum contraction depth ... 3 Ratio of auxiliary to basis functions ... 1.96 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 1.000e-10 Primitive cut-off TCut ... 1.000e-11 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.000 sec) 300 of 300 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.000 sec) Storage of shell pair data ... done ( 0.037 sec) Shell pair data done in ( 0.037 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.253 sec ( 0.004 min) One electron matrix time ... 0.019 sec ( 0.000 min) = 7.7% Schwartz matrix evaluation time ... 0.123 sec ( 0.002 min) = 48.7% Two index repulsion integral time ... 0.032 sec ( 0.001 min) = 12.6% Cholesky decomposition of V ... 0.013 sec ( 0.000 min) = 5.1% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... M062X Correlation Functional Correlation .... M062X Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.540000 Scaling of DF-GGA-X ScalDFX .... 0.460000 Scaling of DF-GGA-C ScalDFC .... 1.000000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 94 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... qm_mo6zx Hartree-Fock type HFTyp .... RHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 18 Basis Dimension Dim .... 48 Nuclear Repulsion ENuc .... 40.5361786632 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.641e-02 Time for diagonalization ... 0.001 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.008 sec Total time needed ... 0.009 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 6548 ( 0.0 sec) # of grid points (after weights+screening) ... 6363 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 6363 Total number of batches ... 103 Average number of points per batch ... 61 Average number of grid points per atom ... 1060 Average number of shells per batch ... 22.29 (92.87%) Average number of basis functions per batch ... 44.08 (91.83%) Average number of large shells per batch ... 20.51 (92.02%) Average number of large basis fcns per batch ... 40.30 (91.43%) Maximum spatial batch extension ... 21.66, 20.39, 25.60 au Average spatial batch extension ... 5.54, 4.86, 4.86 au Time for grid setup = 0.141 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.0 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.1 sec) promolecular density results # of electrons = 17.999550825 EX = -14.434405205 EC = -0.575571075 EX+EC = -15.009976280 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.4 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 2440 ( 0.0 sec) # of grid points (after weights+screening) ... 2357 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 2357 Total number of batches ... 39 Average number of points per batch ... 60 Average number of grid points per atom ... 393 Average number of shells per batch ... 23.30 (97.08%) Average number of basis functions per batch ... 46.55 (96.98%) Average number of large shells per batch ... 21.82 (93.67%) Average number of large basis fcns per batch ... 43.48 (93.39%) Maximum spatial batch extension ... 18.03, 15.62, 20.72 au Average spatial batch extension ... 6.97, 5.91, 6.94 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 3180 ( 0.0 sec) # of grid points (after weights+screening) ... 3068 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 3068 Total number of batches ... 50 Average number of points per batch ... 61 Average number of grid points per atom ... 511 Average number of shells per batch ... 23.20 (96.65%) Average number of basis functions per batch ... 46.22 (96.28%) Average number of large shells per batch ... 21.45 (92.48%) Average number of large basis fcns per batch ... 42.71 (92.41%) Maximum spatial batch extension ... 19.47, 17.74, 22.67 au Average spatial batch extension ... 6.34, 5.60, 6.34 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 5562 ( 0.0 sec) # of grid points (after weights+screening) ... 5408 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 5408 Total number of batches ... 87 Average number of points per batch ... 62 Average number of grid points per atom ... 901 Average number of shells per batch ... 22.36 (93.18%) Average number of basis functions per batch ... 44.36 (92.42%) Average number of large shells per batch ... 20.90 (93.45%) Average number of large basis fcns per batch ... 41.22 (92.90%) Maximum spatial batch extension ... 21.07, 21.17, 24.28 au Average spatial batch extension ... 5.40, 5.04, 4.82 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 0.463 sec -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Damp *** Starting incremental Fock matrix formation *** 0 -115.5792715300 0.000000000000 0.06727076 0.00357422 0.2474615 0.7000 1 -115.6167282107 -0.037456680681 0.04095432 0.00243447 0.1272058 0.7000 ***Turning on DIIS*** 2 -115.6338451785 -0.017116967817 0.05955968 0.00422257 0.0521012 0.0000 3 -115.6610819730 -0.027236794472 0.03100749 0.00171696 0.0583161 0.0000 4 -115.6657685299 -0.004686556903 0.00492149 0.00030553 0.0061378 0.0000 *** Initiating the SOSCF procedure *** *** Shutting down DIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 5 -115.66585563 -0.0000870959 0.000420 0.000420 0.001236 0.000089 *** Restarting incremental Fock matrix formation *** 6 -115.66585482 0.0000008104 0.000106 0.000204 0.000438 0.000036 7 -115.66585497 -0.0000001569 0.000065 0.000042 0.000134 0.000010 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 8 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 26000 ( 0.0 sec) # of grid points (after weights+screening) ... 25190 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 25190 Total number of batches ... 397 Average number of points per batch ... 63 Average number of grid points per atom ... 4198 Average number of shells per batch ... 20.58 (85.74%) Average number of basis functions per batch ... 40.55 (84.47%) Average number of large shells per batch ... 18.41 (89.47%) Average number of large basis fcns per batch ... 35.92 (88.60%) Maximum spatial batch extension ... 17.63, 20.64, 20.64 au Average spatial batch extension ... 3.28, 3.18, 3.34 au Final grid set up in 0.6 sec Final integration ... done ( 0.9 sec) Change in XC energy ... -0.002487185 Integrated number of electrons ... 18.000019825 Previous integrated no of electrons ... 17.998829152 Old exchange energy = -8.027204352 Eh New exchange energy = -8.027448770 Eh Exchange energy change after final integration = -0.000244418 Eh Total energy after final integration = -115.668586689 Eh Final COS-X integration done in = 0.797 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -115.66858669 Eh -3147.50226 eV Components: Nuclear Repulsion : 40.53617866 Eh 1103.04550 eV Electronic Energy : -156.20476535 Eh -4250.54776 eV One Electron Energy: -237.42318418 Eh -6460.61329 eV Two Electron Energy: 81.21841883 Eh 2210.06553 eV Virial components: Potential Energy : -230.70330743 Eh -6277.75615 eV Kinetic Energy : 115.03472074 Eh 3130.25389 eV Virial Ratio : 2.00551021 DFT components: N(Alpha) : 9.000009912602 electrons N(Beta) : 9.000009912602 electrons N(Total) : 18.000019825204 electrons E(XC) : -7.462936732785 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.1325e-07 Tolerance : 1.0000e-06 Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-05 Last RMS-Density change ... 5.9793e-17 Tolerance : 1.0000e-06 Last Orbital Gradient ... 2.9675e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 1.6266e-05 Tolerance : 5.0000e-05 **** THE GBW FILE WAS UPDATED (qm_mo6zx.gbw) **** **** DENSITY FILE WAS UPDATED (qm_mo6zx.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (qm_mo6zx.en.tmp) **** ---------------- ORBITAL ENERGIES ---------------- NO OCC E(Eh) E(eV) 0 2.0000 -19.618268 -533.8402 1 2.0000 -10.584703 -288.0244 2 2.0000 -1.133147 -30.8345 3 2.0000 -0.769419 -20.9369 4 2.0000 -0.575513 -15.6605 5 2.0000 -0.506864 -13.7925 6 2.0000 -0.492605 -13.4045 7 2.0000 -0.394235 -10.7277 8 2.0000 -0.334280 -9.0962 9 0.0000 0.099933 2.7193 10 0.0000 0.142333 3.8731 11 0.0000 0.183385 4.9902 12 0.0000 0.186299 5.0694 13 0.0000 0.245608 6.6833 14 0.0000 0.498864 13.5748 15 0.0000 0.505858 13.7651 16 0.0000 0.553753 15.0684 17 0.0000 0.639265 17.3953 18 0.0000 0.692608 18.8468 19 0.0000 0.728808 19.8319 20 0.0000 0.734365 19.9831 21 0.0000 0.936675 25.4882 22 0.0000 0.969346 26.3773 23 0.0000 0.997595 27.1459 24 0.0000 1.080887 29.4124 25 0.0000 1.137977 30.9659 26 0.0000 1.257575 34.2204 27 0.0000 1.401700 38.1422 28 0.0000 1.457550 39.6619 29 0.0000 1.471946 40.0537 30 0.0000 1.655177 45.0397 31 0.0000 1.685170 45.8558 32 0.0000 1.703276 46.3485 33 0.0000 1.729889 47.0727 34 0.0000 1.785744 48.5926 35 0.0000 1.917934 52.1896 36 0.0000 2.050243 55.7900 37 0.0000 2.108547 57.3765 38 0.0000 2.121453 57.7277 39 0.0000 2.270515 61.7839 40 0.0000 2.453864 66.7730 41 0.0000 2.455782 66.8252 42 0.0000 2.471415 67.2506 43 0.0000 3.011059 81.9351 44 0.0000 3.095588 84.2352 45 0.0000 3.129567 85.1598 46 0.0000 3.278190 89.2041 47 0.0000 3.737887 101.7131 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ----------------------- MULLIKEN ATOMIC CHARGES ----------------------- 0 O : -0.309993 1 H : 0.146561 2 C : 0.075094 3 H : 0.049558 4 H : 0.019390 5 H : 0.019390 Sum of atomic charges: -0.0000000 -------------------------------- MULLIKEN REDUCED ORBITAL CHARGES -------------------------------- 0 O s : 3.703911 s : 3.703911 pz : 1.910535 p : 4.592000 px : 1.430223 py : 1.251242 dz2 : 0.002412 d : 0.014083 dxz : 0.001961 dyz : 0.000484 dx2y2 : 0.007296 dxy : 0.001931 1 H s : 0.770626 s : 0.770626 pz : 0.025015 p : 0.082812 px : 0.016862 py : 0.040936 2 C s : 3.040485 s : 3.040485 pz : 1.010445 p : 2.794775 px : 0.756110 py : 1.028220 dz2 : 0.010832 d : 0.089647 dxz : 0.029496 dyz : 0.004788 dx2y2 : 0.025979 dxy : 0.018552 3 H s : 0.923552 s : 0.923552 pz : 0.005841 p : 0.026890 px : 0.002263 py : 0.018785 4 H s : 0.954332 s : 0.954332 pz : 0.014005 p : 0.026278 px : 0.005975 py : 0.006297 5 H s : 0.954332 s : 0.954332 pz : 0.014005 p : 0.026278 px : 0.005975 py : 0.006297 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ---------------------- LOEWDIN ATOMIC CHARGES ---------------------- 0 O : -0.045726 1 H : 0.034098 2 C : -0.033906 3 H : 0.027950 4 H : 0.008792 5 H : 0.008792 ------------------------------- LOEWDIN REDUCED ORBITAL CHARGES ------------------------------- 0 O s : 3.384224 s : 3.384224 pz : 1.840792 p : 4.635508 px : 1.451171 py : 1.343545 dz2 : 0.004125 d : 0.025994 dxz : 0.002830 dyz : 0.000285 dx2y2 : 0.015284 dxy : 0.003470 1 H s : 0.749639 s : 0.749639 pz : 0.066831 p : 0.216264 px : 0.044615 py : 0.104818 2 C s : 2.811491 s : 2.811491 pz : 1.073530 p : 2.976805 px : 0.846203 py : 1.057072 dz2 : 0.034934 d : 0.245610 dxz : 0.086706 dyz : 0.012851 dx2y2 : 0.072942 dxy : 0.038177 3 H s : 0.896549 s : 0.896549 pz : 0.015829 p : 0.075501 px : 0.010383 py : 0.049288 4 H s : 0.914502 s : 0.914502 pz : 0.037637 p : 0.076706 px : 0.020287 py : 0.018783 5 H s : 0.914502 s : 0.914502 pz : 0.037637 p : 0.076706 px : 0.020287 py : 0.018783 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 O 8.3100 8.0000 -0.3100 2.0983 2.0983 0.0000 1 H 0.8534 1.0000 0.1466 1.0406 1.0406 0.0000 2 C 5.9249 6.0000 0.0751 4.0232 4.0232 -0.0000 3 H 0.9504 1.0000 0.0496 0.9766 0.9766 -0.0000 4 H 0.9806 1.0000 0.0194 0.9672 0.9672 0.0000 5 H 0.9806 1.0000 0.0194 0.9672 0.9672 -0.0000 Mayer bond orders larger than 0.1 B( 0-O , 1-H ) : 1.0145 B( 0-O , 2-C ) : 1.0676 B( 2-C , 3-H ) : 0.9828 B( 2-C , 4-H ) : 0.9777 B( 2-C , 5-H ) : 0.9777 ------------------ HIRSHFELD ANALYSIS ------------------ Total integrated alpha density = 8.999414602 Total integrated beta density = 8.999414602 ATOM CHARGE SPIN 0 O -0.257927 0.000000 1 H 0.162409 0.000000 2 C 0.017367 0.000000 3 H 0.039540 0.000000 4 H 0.019891 0.000000 5 H 0.019891 0.000000 TOTAL 0.001171 0.000000 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 10 sec Total time .... 10.877 sec Sum of individual times .... 10.178 sec ( 93.6%) Fock matrix formation .... 8.452 sec ( 77.7%) Coulomb formation .... 5.200 sec ( 61.5% of F) Split-RI-J .... 1.239 sec ( 14.7% of F) Chain of spheres X .... 4.550 sec ( 53.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 3.193 sec ( 37.8% of F) Basis function eval. .... 0.578 sec ( 18.1% of XC) Density eval. .... 0.315 sec ( 9.8% of XC) XC-Functional eval. .... 0.670 sec ( 21.0% of XC) XC-Potential eval. .... 0.421 sec ( 13.2% of XC) Diagonalization .... 0.008 sec ( 0.1%) Density matrix formation .... 0.000 sec ( 0.0%) Population analysis .... 0.088 sec ( 0.8%) Initial guess .... 0.372 sec ( 3.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.025 sec ( 0.2%) SOSCF solution .... 0.006 sec ( 0.1%) Grid generation .... 1.227 sec ( 11.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -115.668586689033 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... qm_mo6zx.gbw Electron density file ... qm_mo6zx.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.78046 -0.41188 -0.00000 Nuclear contribution : -2.28128 0.01572 0.00000 ----------------------------------------- Total Dipole Moment : -0.50082 -0.39616 -0.00000 ----------------------------------------- Magnitude (a.u.) : 0.63856 Magnitude (Debye) : 1.62310 Timings for individual modules: Sum of individual times ... 11.596 sec (= 0.193 min) GTO integral calculation ... 0.292 sec (= 0.005 min) 2.5 % SCF iterations ... 11.304 sec (= 0.188 min) 97.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 0 minutes 12 seconds 487 msec