***************** * 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 4.0.1.2 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Ute Becker : Parallelization Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Dagmar Lenk : GEPOL surface Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2 Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Georgi Stoychev : AutoAux 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, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, 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) Jiri Pittner, Ondrej Demel : Mk-CCSD 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: def2-SVP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad Warning: TCutStore was < 0. Adjusted to Thresh (uncritical) WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian calculation will be started on localhost INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = xantheneanion.inp | 1> # xanthene anion | 2> ! UKS NumFREQ O3LYP def2-SVP SlowConv TightSCF KeepDens KDIIS SOSCF | 3> | 4> %pal | 5> nprocs 28 | 6> end | 7> | 8> %scf | 9> MaxIter 200 | 10> SOSCFStart 0.00033 | 11> end | 12> | 13> * xyz -1 1 | 14> C -2.74113861249087 1.55988492472681 -0.52539328315104 | 15> C -2.90593524278309 0.14645944053130 -0.56562586150644 | 16> C -1.46253960232058 2.08736365871865 -0.24686368722395 newGTO "def2-TZVPP" end | 17> C -0.37512255604810 1.22308226518089 0.00088999503826 | 18> C -0.59063885734920 -0.18295012927906 -0.05252038809494 | 19> C -3.91214661484457 2.31546371169557 -0.77522737843852 | 20> C -5.14311976129821 1.71313252732129 -1.04109028413280 | 21> C -5.26882348853086 0.32922239070481 -1.06941689854565 | 22> C -4.12191312983725 -0.45240574625025 -0.82422231843006 | 23> C 0.94775039036670 1.62334545554832 0.30768450412320 | 24> C 1.96858143593907 0.70053924362825 0.54126623295175 | 25> C 1.72296868988177 -0.66609886959497 0.48105038248611 | 26> C 0.41587071962462 -1.09818338912818 0.17835501963115 | 27> H 1.16289968149810 2.69499589922973 0.36099401582459 | 28> H 2.97298147417361 1.06578858745746 0.77692321370407 | 29> H 2.51561147947882 -1.39466652046305 0.66392597616978 | 30> H 0.16880203368569 -2.16173658973527 0.11843376141636 | 31> H -4.16649475639741 -1.54504216723775 -0.83491874494935 | 32> H -6.01657170617290 2.34500270045903 -1.22987782173275 | 33> H -6.22738975680124 -0.15043498048788 -1.27876542176711 | 34> H -3.83456563246090 3.40694188420794 -0.75548011696982 | 35> H -1.31668338600244 3.16251678827545 -0.21117648735932 | 36> O -1.83416280131077 -0.68251108550909 -0.34794440904350 | 37> * | 38> | 39> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.741139 1.559885 -0.525393 C -2.905935 0.146459 -0.565626 C -1.462540 2.087364 -0.246864 C -0.375123 1.223082 0.000890 C -0.590639 -0.182950 -0.052520 C -3.912147 2.315464 -0.775227 C -5.143120 1.713133 -1.041090 C -5.268823 0.329222 -1.069417 C -4.121913 -0.452406 -0.824222 C 0.947750 1.623345 0.307685 C 1.968581 0.700539 0.541266 C 1.722969 -0.666099 0.481050 C 0.415871 -1.098183 0.178355 H 1.162900 2.694996 0.360994 H 2.972981 1.065789 0.776923 H 2.515611 -1.394667 0.663926 H 0.168802 -2.161737 0.118434 H -4.166495 -1.545042 -0.834919 H -6.016572 2.345003 -1.229878 H -6.227390 -0.150435 -1.278765 H -3.834566 3.406942 -0.755480 H -1.316683 3.162517 -0.211176 O -1.834163 -0.682511 -0.347944 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.180001 2.947755 -0.992849 1 C 6.0000 0 12.011 -5.491422 0.276768 -1.068878 2 C 6.0000 0 12.011 -2.763799 3.944546 -0.466505 3 C 6.0000 0 12.011 -0.708879 2.311291 0.001682 4 C 6.0000 0 12.011 -1.116146 -0.345726 -0.099249 5 C 6.0000 0 12.011 -7.392886 4.375592 -1.464967 6 C 6.0000 0 12.011 -9.719088 3.237351 -1.967376 7 C 6.0000 0 12.011 -9.956633 0.622140 -2.020905 8 C 6.0000 0 12.011 -7.789287 -0.854923 -1.557554 9 C 6.0000 0 12.011 1.790989 3.067678 0.581439 10 C 6.0000 0 12.011 3.720080 1.323827 1.022845 11 C 6.0000 0 12.011 3.255939 -1.258744 0.909053 12 C 6.0000 0 12.011 0.785882 -2.075266 0.337042 13 H 1.0000 0 1.008 2.197562 5.092804 0.682180 14 H 1.0000 0 1.008 5.618121 2.014049 1.468172 15 H 1.0000 0 1.008 4.753817 -2.635538 1.254638 16 H 1.0000 0 1.008 0.318990 -4.085090 0.223807 17 H 1.0000 0 1.008 -7.873534 -2.919707 -1.577768 18 H 1.0000 0 1.008 -11.369673 4.431413 -2.324132 19 H 1.0000 0 1.008 -11.768061 -0.284281 -2.416516 20 H 1.0000 0 1.008 -7.246279 6.438187 -1.427651 21 H 1.0000 0 1.008 -2.488171 5.976291 -0.399066 22 O 8.0000 0 15.999 -3.466065 -1.289759 -0.657520 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.423568821340 0.00000000 0.00000000 C 1 2 0 1.410896161817 118.79546387 0.00000000 C 3 1 2 1.410971313250 120.27022765 359.30611271 C 4 3 1 1.423456019490 118.80123867 0.77895404 C 1 2 3 1.415830540729 115.41233937 180.05554315 C 6 1 2 1.395987402373 122.18534580 0.06764439 C 7 6 1 1.389896071782 120.88033947 0.08856664 C 2 1 3 1.379896322655 122.56175890 179.68197309 C 4 3 1 1.415742322855 125.80315014 180.84852433 C 10 4 3 1.395789293699 122.19043830 179.93321843 C 11 10 4 1.389838588537 120.90405553 0.00000000 C 5 4 3 1.379861189528 122.57780457 180.08981079 H 10 4 3 1.094333493481 118.10739859 0.00000000 H 11 10 4 1.094422556671 119.11698906 180.14967809 H 12 11 10 1.092033377034 121.36598204 180.09203347 H 13 5 4 1.093516759487 118.10763928 180.00300148 H 9 2 1 1.093597861847 118.12311489 180.17161393 H 7 6 1 1.094449153711 119.17518174 180.15212502 H 8 7 6 1.092129703186 121.37184776 180.13875282 H 6 1 2 1.094410053058 118.06159914 180.03568512 H 3 1 2 1.085588257153 119.90181544 180.03837560 O 5 4 3 1.372293081069 120.32152706 0.37897754 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.690155205121 0.00000000 0.00000000 C 1 2 0 2.666207349234 118.79546387 0.00000000 C 3 1 2 2.666349364861 120.27022765 359.30611271 C 4 3 1 2.689942040519 118.80123867 0.77895404 C 1 2 3 2.675531974020 115.41233937 180.05554315 C 6 1 2 2.638033876889 122.18534580 0.06764439 C 7 6 1 2.626522930280 120.88033947 0.08856664 C 2 1 3 2.607626143023 122.56175890 179.68197309 C 4 3 1 2.675365266398 125.80315014 180.84852433 C 10 4 3 2.637659505751 122.19043830 179.93321843 C 11 10 4 2.626414302691 120.90405553 0.00000000 C 5 4 3 2.607559751035 122.57780457 180.08981079 H 10 4 3 2.067990601857 118.10739859 0.00000000 H 11 10 4 2.068158906894 119.11698906 180.14967809 H 12 11 10 2.063644011696 121.36598204 180.09203347 H 13 5 4 2.066447198284 118.10763928 180.00300148 H 9 2 1 2.066600459532 118.12311489 180.17161393 H 7 6 1 2.068209168016 119.17518174 180.15212502 H 8 7 6 2.063826041742 121.37184776 180.13875282 H 6 1 2 2.068135278490 118.06159914 180.03568512 H 3 1 2 2.051464500220 119.90181544 180.03837560 O 5 4 3 2.593258098695 120.32152706 0.37897754 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 2 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 4s1p contracted to 2s1p pattern {31/1} Group 4 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0C basis set group => 1 Atom 1C basis set group => 1 Atom 2C basis set group => 2 Atom 3C basis set group => 1 Atom 4C basis set group => 1 Atom 5C basis set group => 1 Atom 6C basis set group => 1 Atom 7C basis set group => 1 Atom 8C basis set group => 1 Atom 9C basis set group => 1 Atom 10C basis set group => 1 Atom 11C basis set group => 1 Atom 12C basis set group => 1 Atom 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22O basis set group => 4 ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 221 # of primitive gaussian functions ... 421 # of contracted shells ... 116 # of contracted basis functions ... 258 Highest angular momentum ... 3 Maximum contraction depth ... 6 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 ------------------------------ INTEGRAL EVALUATION ---------------------------- * One electron integrals Pre-screening matrix ... done Shell pair data ... done ( 0.002 sec) ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 General Settings: Integral files IntName .... xantheneanion Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 1 Number of Electrons NEL .... 96 Basis Dimension Dim .... 258 Nuclear Repulsion ENuc .... 789.2672885590 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 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 .... 0.000330 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 200 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.114e-04 Time for diagonalization ... 0.033 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.023 sec Total time needed ... 0.056 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-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30390 ( 0.0 sec) # of grid points (after weights+screening) ... 27729 ( 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 ... 27729 Total number of batches ... 445 Average number of points per batch ... 62 Average number of grid points per atom ... 1206 Average number of shells per batch ... 82.47 (71.10%) Average number of basis functions per batch ... 187.18 (72.55%) Average number of large shells per batch ... 67.06 (81.31%) Average number of large basis fcns per batch ... 150.35 (80.33%) Maximum spatial batch extension ... 5.75, 3.75, 18.49 au Average spatial batch extension ... 0.09, 0.07, 0.14 au Time for grid setup = 0.157 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 = 95.014811271 EX = -67.706403895 EC = -3.220616025 EX+EC = -70.927019919 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 ( 0.5 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -574.2836234363 0.000000000000 0.00819675 0.00034751 0.0935146 0.060456857 1 -574.3536827671 -0.070059330809 0.00785621 0.00032123 0.0853009 0.048076652 2 -574.3918076260 -0.038124858938 0.01056236 0.00042790 0.0672555 0.038447241 3 -574.4315476457 -0.039740019661 0.01828352 0.00067358 0.0389542 0.023549985 4 -574.4564737368 -0.024926091131 0.00123734 0.00004834 0.0025152 0.001749452 5 -574.4566417025 -0.000167965708 0.00167722 0.00007773 0.0012195 0.000902317 6 -574.4567102411 -0.000068538562 0.00084908 0.00001849 0.0005044 0.000452518 7 -574.4567142705 -0.000004029424 0.00045132 0.00000896 0.0004289 0.000375582 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 8 -574.45672070 -0.0000064270 0.000127 0.000127 0.000151 0.000003 *** Restarting incremental Fock matrix formation *** 9 -574.45672101 -0.0000003140 0.000049 0.000365 0.000141 0.000003 10 -574.45672096 0.0000000546 0.000086 0.000195 0.000115 0.000002 11 -574.45672114 -0.0000001810 0.000020 0.000148 0.000046 0.000001 12 -574.45672111 0.0000000230 0.000036 0.000094 0.000032 0.000001 13 -574.45672114 -0.0000000298 0.000005 0.000030 0.000013 0.000000 14 -574.45672114 0.0000000023 0.000013 0.000025 0.000009 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 15 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-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 117514 ( 0.0 sec) # of grid points (after weights+screening) ... 105370 ( 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 ... 0.4 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 105370 Total number of batches ... 1657 Average number of points per batch ... 63 Average number of grid points per atom ... 4581 Average number of shells per batch ... 81.38 (70.15%) Average number of basis functions per batch ... 184.10 (71.36%) Average number of large shells per batch ... 64.07 (78.73%) Average number of large basis fcns per batch ... 144.07 (78.25%) Maximum spatial batch extension ... 5.42, 3.60, 16.64 au Average spatial batch extension ... 0.06, 0.05, 0.07 au Final grid set up in 0.6 sec Final integration ... done ( 0.7 sec) Change in XC energy ... 0.000744562 Integrated number of electrons ... 96.000082050 Previous integrated no of electrons ... 96.014345231 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -574.45597658 Eh -15631.74183 eV Components: Nuclear Repulsion : 789.26728856 Eh 21477.05479 eV Electronic Energy : -1363.72326514 Eh -37108.79662 eV One Electron Energy: -2359.24799575 Eh -64198.40175 eV Two Electron Energy: 995.52473061 Eh 27089.60513 eV Virial components: Potential Energy : -1144.05016871 Eh -31131.18777 eV Kinetic Energy : 569.59419213 Eh 15499.44594 eV Virial Ratio : 2.00853552 DFT components: N(Alpha) : 48.000041024918 electrons N(Beta) : 48.000041024918 electrons N(Total) : 96.000082049836 electrons E(X) : -68.489609311325 Eh E(C) : -3.830839049587 Eh E(XC) : -72.320448360912 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -3.5739e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3705e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 9.3678e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9074e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.4547e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (xantheneanion.gbw) **** **** DENSITY FILE WAS UPDATED (xantheneanion.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (xantheneanion.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : -0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : -0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -18.838111 -512.6111 1 1.0000 -9.947286 -270.6794 2 1.0000 -9.947213 -270.6774 3 1.0000 -9.899629 -269.3826 4 1.0000 -9.899565 -269.3809 5 1.0000 -9.896838 -269.3066 6 1.0000 -9.896670 -269.3021 7 1.0000 -9.892887 -269.1991 8 1.0000 -9.892840 -269.1979 9 1.0000 -9.889120 -269.0966 10 1.0000 -9.889055 -269.0949 11 1.0000 -9.884297 -268.9654 12 1.0000 -9.884159 -268.9616 13 1.0000 -9.844322 -267.8776 14 1.0000 -0.888872 -24.1874 15 1.0000 -0.667984 -18.1768 16 1.0000 -0.661028 -17.9875 17 1.0000 -0.600266 -16.3341 18 1.0000 -0.578881 -15.7522 19 1.0000 -0.553851 -15.0711 20 1.0000 -0.538705 -14.6589 21 1.0000 -0.477890 -13.0040 22 1.0000 -0.458572 -12.4784 23 1.0000 -0.429253 -11.6806 24 1.0000 -0.413650 -11.2560 25 1.0000 -0.374048 -10.1784 26 1.0000 -0.372170 -10.1273 27 1.0000 -0.329472 -8.9654 28 1.0000 -0.309034 -8.4093 29 1.0000 -0.295679 -8.0458 30 1.0000 -0.278695 -7.5837 31 1.0000 -0.276407 -7.5214 32 1.0000 -0.263517 -7.1707 33 1.0000 -0.259132 -7.0513 34 1.0000 -0.240979 -6.5574 35 1.0000 -0.228446 -6.2163 36 1.0000 -0.215610 -5.8670 37 1.0000 -0.209020 -5.6877 38 1.0000 -0.200247 -5.4490 39 1.0000 -0.184080 -5.0091 40 1.0000 -0.179626 -4.8879 41 1.0000 -0.175346 -4.7714 42 1.0000 -0.146536 -3.9874 43 1.0000 -0.132361 -3.6017 44 1.0000 -0.097856 -2.6628 45 1.0000 -0.087251 -2.3742 46 1.0000 -0.063638 -1.7317 47 1.0000 0.031188 0.8487 48 0.0000 0.126629 3.4458 49 0.0000 0.136596 3.7170 50 0.0000 0.148522 4.0415 51 0.0000 0.181777 4.9464 52 0.0000 0.184266 5.0141 53 0.0000 0.190190 5.1753 54 0.0000 0.212326 5.7777 55 0.0000 0.223703 6.0873 56 0.0000 0.242673 6.6035 57 0.0000 0.244664 6.6576 58 0.0000 0.250506 6.8166 59 0.0000 0.259899 7.0722 60 0.0000 0.274173 7.4606 61 0.0000 0.284395 7.7388 62 0.0000 0.298005 8.1091 63 0.0000 0.309732 8.4282 64 0.0000 0.326604 8.8873 65 0.0000 0.348361 9.4794 66 0.0000 0.395880 10.7724 67 0.0000 0.398734 10.8501 68 0.0000 0.399081 10.8596 69 0.0000 0.404838 11.0162 70 0.0000 0.419449 11.4138 71 0.0000 0.423517 11.5245 72 0.0000 0.429327 11.6826 73 0.0000 0.440945 11.9987 74 0.0000 0.451199 12.2778 75 0.0000 0.460460 12.5298 76 0.0000 0.481908 13.1134 77 0.0000 0.503248 13.6941 78 0.0000 0.523347 14.2410 79 0.0000 0.536011 14.5856 80 0.0000 0.547424 14.8962 81 0.0000 0.563718 15.3396 82 0.0000 0.564183 15.3522 83 0.0000 0.568700 15.4751 84 0.0000 0.581795 15.8315 85 0.0000 0.605155 16.4671 86 0.0000 0.605862 16.4863 87 0.0000 0.616074 16.7642 88 0.0000 0.618702 16.8357 89 0.0000 0.619307 16.8522 90 0.0000 0.630304 17.1515 91 0.0000 0.640626 17.4323 92 0.0000 0.656739 17.8708 93 0.0000 0.680564 18.5191 94 0.0000 0.682623 18.5751 95 0.0000 0.689958 18.7747 96 0.0000 0.697136 18.9700 97 0.0000 0.704141 19.1606 98 0.0000 0.712504 19.3882 99 0.0000 0.724741 19.7212 100 0.0000 0.725012 19.7286 101 0.0000 0.749309 20.3897 102 0.0000 0.757701 20.6181 103 0.0000 0.762389 20.7457 104 0.0000 0.773438 21.0463 105 0.0000 0.779243 21.2043 106 0.0000 0.790883 21.5210 107 0.0000 0.794993 21.6328 108 0.0000 0.818240 22.2654 109 0.0000 0.823112 22.3980 110 0.0000 0.830283 22.5931 111 0.0000 0.840758 22.8782 112 0.0000 0.853485 23.2245 113 0.0000 0.854311 23.2470 114 0.0000 0.856691 23.3117 115 0.0000 0.876904 23.8618 116 0.0000 0.880878 23.9699 117 0.0000 0.886039 24.1103 118 0.0000 0.887932 24.1619 119 0.0000 0.891505 24.2591 120 0.0000 0.895041 24.3553 121 0.0000 0.908184 24.7129 122 0.0000 0.912863 24.8403 123 0.0000 0.951865 25.9016 124 0.0000 0.975917 26.5561 125 0.0000 0.982911 26.7464 126 0.0000 0.993348 27.0304 127 0.0000 0.996904 27.1271 128 0.0000 1.004694 27.3391 129 0.0000 1.042944 28.3799 130 0.0000 1.054487 28.6941 131 0.0000 1.105141 30.0724 132 0.0000 1.152640 31.3649 133 0.0000 1.175609 31.9900 134 0.0000 1.209761 32.9193 135 0.0000 1.248680 33.9783 136 0.0000 1.259201 34.2646 137 0.0000 1.285272 34.9740 138 0.0000 1.310985 35.6737 139 0.0000 1.325703 36.0742 140 0.0000 1.337217 36.3875 141 0.0000 1.371910 37.3316 142 0.0000 1.372219 37.3400 143 0.0000 1.381592 37.5950 144 0.0000 1.386026 37.7157 145 0.0000 1.387823 37.7646 146 0.0000 1.411787 38.4167 147 0.0000 1.416839 38.5542 148 0.0000 1.417913 38.5834 149 0.0000 1.422868 38.7182 150 0.0000 1.468163 39.9507 151 0.0000 1.480708 40.2921 152 0.0000 1.523180 41.4478 153 0.0000 1.530534 41.6479 154 0.0000 1.596298 43.4375 155 0.0000 1.640475 44.6396 156 0.0000 1.661130 45.2016 157 0.0000 1.694235 46.1025 158 0.0000 1.736595 47.2552 159 0.0000 1.762273 47.9539 160 0.0000 1.774034 48.2739 161 0.0000 1.786627 48.6166 162 0.0000 1.791698 48.7546 163 0.0000 1.796785 48.8930 164 0.0000 1.826105 49.6908 165 0.0000 1.828114 49.7455 166 0.0000 1.830173 49.8015 167 0.0000 1.842157 50.1276 168 0.0000 1.865688 50.7680 169 0.0000 1.873212 50.9727 170 0.0000 1.882875 51.2356 171 0.0000 1.890385 51.4400 172 0.0000 1.914462 52.0952 173 0.0000 1.922370 52.3103 174 0.0000 1.924866 52.3783 175 0.0000 1.927707 52.4556 176 0.0000 1.951434 53.1012 177 0.0000 1.951742 53.1096 178 0.0000 1.962990 53.4157 179 0.0000 1.980158 53.8828 180 0.0000 1.996223 54.3200 181 0.0000 2.014191 54.8089 182 0.0000 2.053627 55.8820 183 0.0000 2.057041 55.9749 184 0.0000 2.062882 56.1339 185 0.0000 2.064171 56.1689 186 0.0000 2.070530 56.3420 187 0.0000 2.106098 57.3098 188 0.0000 2.121495 57.7288 189 0.0000 2.129506 57.9468 190 0.0000 2.158100 58.7249 191 0.0000 2.168644 59.0118 192 0.0000 2.179774 59.3147 193 0.0000 2.190154 59.5971 194 0.0000 2.244087 61.0647 195 0.0000 2.254106 61.3373 196 0.0000 2.272235 61.8307 197 0.0000 2.280347 62.0514 198 0.0000 2.282362 62.1062 199 0.0000 2.282742 62.1166 200 0.0000 2.290905 62.3387 201 0.0000 2.335506 63.5524 202 0.0000 2.335520 63.5527 203 0.0000 2.354399 64.0665 204 0.0000 2.357940 64.1628 205 0.0000 2.386660 64.9443 206 0.0000 2.428920 66.0943 207 0.0000 2.433858 66.2287 208 0.0000 2.434232 66.2388 209 0.0000 2.445229 66.5381 210 0.0000 2.452530 66.7367 211 0.0000 2.473881 67.3177 212 0.0000 2.549909 69.3866 213 0.0000 2.571272 69.9679 214 0.0000 2.593584 70.5750 215 0.0000 2.595857 70.6369 216 0.0000 2.607104 70.9429 217 0.0000 2.621768 71.3419 218 0.0000 2.725298 74.1591 219 0.0000 2.726247 74.1849 220 0.0000 2.734545 74.4107 221 0.0000 2.739497 74.5455 222 0.0000 2.757808 75.0438 223 0.0000 2.774820 75.5067 224 0.0000 2.800081 76.1941 225 0.0000 2.834207 77.1227 226 0.0000 2.839549 77.2681 227 0.0000 2.899007 78.8860 228 0.0000 2.916772 79.3694 229 0.0000 2.921351 79.4940 230 0.0000 2.939914 79.9991 231 0.0000 2.957722 80.4837 232 0.0000 3.067736 83.4774 233 0.0000 3.073065 83.6223 234 0.0000 3.097382 84.2841 235 0.0000 3.117036 84.8189 236 0.0000 3.147962 85.6604 237 0.0000 3.161539 86.0299 238 0.0000 3.198380 87.0324 239 0.0000 3.218916 87.5912 240 0.0000 3.255398 88.5839 241 0.0000 3.282069 89.3096 242 0.0000 3.333085 90.6978 243 0.0000 3.356397 91.3322 244 0.0000 3.446526 93.7848 245 0.0000 3.453767 93.9818 246 0.0000 3.477146 94.6180 247 0.0000 3.538290 96.2818 248 0.0000 3.571546 97.1867 249 0.0000 3.636817 98.9628 250 0.0000 3.688658 100.3735 251 0.0000 3.740726 101.7903 252 0.0000 3.787424 103.0610 253 0.0000 3.928412 106.8975 254 0.0000 4.023169 109.4760 255 0.0000 4.164763 113.3290 256 0.0000 4.512708 122.7970 257 0.0000 22.304749 606.9431 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -18.838111 -512.6111 1 1.0000 -9.947286 -270.6794 2 1.0000 -9.947213 -270.6774 3 1.0000 -9.899629 -269.3826 4 1.0000 -9.899565 -269.3809 5 1.0000 -9.896838 -269.3066 6 1.0000 -9.896670 -269.3021 7 1.0000 -9.892887 -269.1991 8 1.0000 -9.892840 -269.1979 9 1.0000 -9.889120 -269.0966 10 1.0000 -9.889055 -269.0949 11 1.0000 -9.884297 -268.9654 12 1.0000 -9.884159 -268.9616 13 1.0000 -9.844322 -267.8776 14 1.0000 -0.888872 -24.1874 15 1.0000 -0.667984 -18.1768 16 1.0000 -0.661028 -17.9875 17 1.0000 -0.600266 -16.3341 18 1.0000 -0.578881 -15.7522 19 1.0000 -0.553851 -15.0711 20 1.0000 -0.538705 -14.6589 21 1.0000 -0.477890 -13.0040 22 1.0000 -0.458572 -12.4784 23 1.0000 -0.429253 -11.6806 24 1.0000 -0.413650 -11.2560 25 1.0000 -0.374048 -10.1784 26 1.0000 -0.372170 -10.1273 27 1.0000 -0.329472 -8.9654 28 1.0000 -0.309034 -8.4093 29 1.0000 -0.295679 -8.0458 30 1.0000 -0.278695 -7.5837 31 1.0000 -0.276407 -7.5214 32 1.0000 -0.263517 -7.1707 33 1.0000 -0.259132 -7.0513 34 1.0000 -0.240979 -6.5574 35 1.0000 -0.228446 -6.2163 36 1.0000 -0.215610 -5.8670 37 1.0000 -0.209020 -5.6877 38 1.0000 -0.200247 -5.4490 39 1.0000 -0.184080 -5.0091 40 1.0000 -0.179626 -4.8879 41 1.0000 -0.175346 -4.7714 42 1.0000 -0.146536 -3.9874 43 1.0000 -0.132361 -3.6017 44 1.0000 -0.097856 -2.6628 45 1.0000 -0.087251 -2.3742 46 1.0000 -0.063638 -1.7317 47 1.0000 0.031188 0.8487 48 0.0000 0.126629 3.4458 49 0.0000 0.136596 3.7170 50 0.0000 0.148522 4.0415 51 0.0000 0.181777 4.9464 52 0.0000 0.184266 5.0141 53 0.0000 0.190190 5.1753 54 0.0000 0.212326 5.7777 55 0.0000 0.223703 6.0873 56 0.0000 0.242673 6.6035 57 0.0000 0.244664 6.6576 58 0.0000 0.250506 6.8166 59 0.0000 0.259899 7.0722 60 0.0000 0.274173 7.4606 61 0.0000 0.284395 7.7388 62 0.0000 0.298005 8.1091 63 0.0000 0.309732 8.4282 64 0.0000 0.326604 8.8873 65 0.0000 0.348361 9.4794 66 0.0000 0.395880 10.7724 67 0.0000 0.398734 10.8501 68 0.0000 0.399081 10.8596 69 0.0000 0.404838 11.0162 70 0.0000 0.419449 11.4138 71 0.0000 0.423517 11.5245 72 0.0000 0.429327 11.6826 73 0.0000 0.440945 11.9987 74 0.0000 0.451199 12.2778 75 0.0000 0.460460 12.5298 76 0.0000 0.481908 13.1134 77 0.0000 0.503248 13.6941 78 0.0000 0.523347 14.2410 79 0.0000 0.536011 14.5856 80 0.0000 0.547424 14.8962 81 0.0000 0.563718 15.3396 82 0.0000 0.564183 15.3522 83 0.0000 0.568700 15.4751 84 0.0000 0.581795 15.8315 85 0.0000 0.605155 16.4671 86 0.0000 0.605862 16.4863 87 0.0000 0.616074 16.7642 88 0.0000 0.618702 16.8357 89 0.0000 0.619307 16.8522 90 0.0000 0.630304 17.1515 91 0.0000 0.640626 17.4323 92 0.0000 0.656739 17.8708 93 0.0000 0.680564 18.5191 94 0.0000 0.682623 18.5751 95 0.0000 0.689958 18.7747 96 0.0000 0.697136 18.9700 97 0.0000 0.704141 19.1606 98 0.0000 0.712504 19.3882 99 0.0000 0.724741 19.7212 100 0.0000 0.725012 19.7286 101 0.0000 0.749309 20.3897 102 0.0000 0.757701 20.6181 103 0.0000 0.762389 20.7457 104 0.0000 0.773438 21.0463 105 0.0000 0.779243 21.2043 106 0.0000 0.790883 21.5210 107 0.0000 0.794993 21.6328 108 0.0000 0.818240 22.2654 109 0.0000 0.823112 22.3980 110 0.0000 0.830283 22.5931 111 0.0000 0.840758 22.8782 112 0.0000 0.853485 23.2245 113 0.0000 0.854311 23.2470 114 0.0000 0.856691 23.3117 115 0.0000 0.876904 23.8618 116 0.0000 0.880878 23.9699 117 0.0000 0.886039 24.1103 118 0.0000 0.887932 24.1619 119 0.0000 0.891505 24.2591 120 0.0000 0.895041 24.3553 121 0.0000 0.908184 24.7129 122 0.0000 0.912863 24.8403 123 0.0000 0.951865 25.9016 124 0.0000 0.975917 26.5561 125 0.0000 0.982911 26.7464 126 0.0000 0.993348 27.0304 127 0.0000 0.996904 27.1271 128 0.0000 1.004694 27.3391 129 0.0000 1.042944 28.3799 130 0.0000 1.054487 28.6941 131 0.0000 1.105141 30.0724 132 0.0000 1.152640 31.3649 133 0.0000 1.175609 31.9900 134 0.0000 1.209761 32.9193 135 0.0000 1.248680 33.9783 136 0.0000 1.259201 34.2646 137 0.0000 1.285272 34.9740 138 0.0000 1.310985 35.6737 139 0.0000 1.325703 36.0742 140 0.0000 1.337217 36.3875 141 0.0000 1.371910 37.3316 142 0.0000 1.372219 37.3400 143 0.0000 1.381592 37.5950 144 0.0000 1.386026 37.7157 145 0.0000 1.387823 37.7646 146 0.0000 1.411787 38.4167 147 0.0000 1.416839 38.5542 148 0.0000 1.417913 38.5834 149 0.0000 1.422868 38.7182 150 0.0000 1.468163 39.9507 151 0.0000 1.480708 40.2921 152 0.0000 1.523180 41.4478 153 0.0000 1.530534 41.6479 154 0.0000 1.596298 43.4375 155 0.0000 1.640475 44.6396 156 0.0000 1.661130 45.2016 157 0.0000 1.694235 46.1025 158 0.0000 1.736595 47.2552 159 0.0000 1.762273 47.9539 160 0.0000 1.774034 48.2739 161 0.0000 1.786627 48.6166 162 0.0000 1.791698 48.7546 163 0.0000 1.796785 48.8930 164 0.0000 1.826105 49.6908 165 0.0000 1.828114 49.7455 166 0.0000 1.830173 49.8015 167 0.0000 1.842157 50.1276 168 0.0000 1.865688 50.7680 169 0.0000 1.873212 50.9727 170 0.0000 1.882875 51.2356 171 0.0000 1.890385 51.4400 172 0.0000 1.914462 52.0952 173 0.0000 1.922370 52.3103 174 0.0000 1.924866 52.3783 175 0.0000 1.927707 52.4556 176 0.0000 1.951434 53.1012 177 0.0000 1.951742 53.1096 178 0.0000 1.962990 53.4157 179 0.0000 1.980158 53.8828 180 0.0000 1.996223 54.3200 181 0.0000 2.014191 54.8089 182 0.0000 2.053627 55.8820 183 0.0000 2.057041 55.9749 184 0.0000 2.062882 56.1339 185 0.0000 2.064171 56.1689 186 0.0000 2.070530 56.3420 187 0.0000 2.106098 57.3098 188 0.0000 2.121495 57.7288 189 0.0000 2.129506 57.9468 190 0.0000 2.158100 58.7249 191 0.0000 2.168644 59.0118 192 0.0000 2.179774 59.3147 193 0.0000 2.190154 59.5971 194 0.0000 2.244087 61.0647 195 0.0000 2.254106 61.3373 196 0.0000 2.272235 61.8307 197 0.0000 2.280347 62.0514 198 0.0000 2.282362 62.1062 199 0.0000 2.282742 62.1166 200 0.0000 2.290905 62.3387 201 0.0000 2.335506 63.5524 202 0.0000 2.335520 63.5527 203 0.0000 2.354399 64.0665 204 0.0000 2.357940 64.1628 205 0.0000 2.386660 64.9443 206 0.0000 2.428920 66.0943 207 0.0000 2.433858 66.2287 208 0.0000 2.434232 66.2388 209 0.0000 2.445229 66.5381 210 0.0000 2.452530 66.7367 211 0.0000 2.473881 67.3177 212 0.0000 2.549909 69.3866 213 0.0000 2.571272 69.9679 214 0.0000 2.593584 70.5750 215 0.0000 2.595857 70.6369 216 0.0000 2.607104 70.9429 217 0.0000 2.621768 71.3419 218 0.0000 2.725298 74.1591 219 0.0000 2.726247 74.1849 220 0.0000 2.734545 74.4107 221 0.0000 2.739497 74.5455 222 0.0000 2.757808 75.0438 223 0.0000 2.774820 75.5067 224 0.0000 2.800081 76.1941 225 0.0000 2.834207 77.1227 226 0.0000 2.839549 77.2681 227 0.0000 2.899007 78.8860 228 0.0000 2.916772 79.3694 229 0.0000 2.921351 79.4940 230 0.0000 2.939914 79.9991 231 0.0000 2.957722 80.4837 232 0.0000 3.067736 83.4774 233 0.0000 3.073065 83.6223 234 0.0000 3.097382 84.2841 235 0.0000 3.117036 84.8189 236 0.0000 3.147962 85.6604 237 0.0000 3.161539 86.0299 238 0.0000 3.198380 87.0324 239 0.0000 3.218916 87.5912 240 0.0000 3.255398 88.5839 241 0.0000 3.282069 89.3096 242 0.0000 3.333085 90.6978 243 0.0000 3.356397 91.3322 244 0.0000 3.446526 93.7848 245 0.0000 3.453767 93.9818 246 0.0000 3.477146 94.6180 247 0.0000 3.538290 96.2818 248 0.0000 3.571546 97.1867 249 0.0000 3.636817 98.9628 250 0.0000 3.688658 100.3735 251 0.0000 3.740726 101.7903 252 0.0000 3.787424 103.0610 253 0.0000 3.928412 106.8975 254 0.0000 4.023169 109.4760 255 0.0000 4.164763 113.3290 256 0.0000 4.512708 122.7970 257 0.0000 22.304749 606.9431 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.134207 0.000000 1 C : 0.174331 0.000000 2 C : -0.315515 0.000000 3 C : 0.138490 0.000000 4 C : 0.175800 0.000000 5 C : -0.110456 0.000000 6 C : 0.005638 0.000000 7 C : -0.038320 0.000000 8 C : -0.102608 0.000000 9 C : -0.110508 0.000000 10 C : 0.004575 0.000000 11 C : -0.037076 0.000000 12 C : -0.103963 0.000000 13 H : -0.071998 0.000000 14 H : -0.067386 0.000000 15 H : -0.062780 0.000000 16 H : -0.059943 0.000000 17 H : -0.058585 0.000000 18 H : -0.063568 0.000000 19 H : -0.068169 0.000000 20 H : -0.070024 0.000000 21 H : 0.003978 0.000000 22 O : -0.296121 0.000000 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 2.998259 s : 2.998259 pz : 0.947439 p : 2.820084 px : 0.985849 py : 0.886796 dz2 : 0.004221 d : 0.047450 dxz : 0.011270 dyz : 0.005808 dx2y2 : 0.015064 dxy : 0.011087 1 C s : 2.990219 s : 2.990219 pz : 1.023622 p : 2.764206 px : 0.773788 py : 0.966795 dz2 : 0.006165 d : 0.071244 dxz : 0.013328 dyz : 0.009328 dx2y2 : 0.018571 dxy : 0.023852 2 C s : 3.198817 s : 3.198817 pz : 1.287291 p : 3.069667 px : 0.873393 py : 0.908984 dz2 : 0.006460 d : 0.041962 dxz : 0.014343 dyz : 0.006905 dx2y2 : 0.004294 dxy : 0.009960 f0 : 0.001399 f : 0.005070 f+1 : 0.000997 f-1 : 0.000310 f+2 : 0.000302 f-2 : 0.000604 f+3 : 0.001052 f-3 : 0.000407 3 C s : 2.997962 s : 2.997962 pz : 0.943839 p : 2.816071 px : 0.923516 py : 0.948715 dz2 : 0.004180 d : 0.047478 dxz : 0.009995 dyz : 0.007183 dx2y2 : 0.014143 dxy : 0.011977 4 C s : 2.989977 s : 2.989977 pz : 1.018148 p : 2.762960 px : 0.737585 py : 1.007227 dz2 : 0.006407 d : 0.071264 dxz : 0.014782 dyz : 0.008205 dx2y2 : 0.020959 dxy : 0.020911 5 C s : 3.249584 s : 3.249584 pz : 1.115864 p : 2.828691 px : 0.963435 py : 0.749391 dz2 : 0.003000 d : 0.032181 dxz : 0.006365 dyz : 0.002214 dx2y2 : 0.011608 dxy : 0.008994 6 C s : 3.148423 s : 3.148423 pz : 1.030921 p : 2.809694 px : 0.873281 py : 0.905492 dz2 : 0.002723 d : 0.036245 dxz : 0.004558 dyz : 0.007379 dx2y2 : 0.009510 dxy : 0.012075 7 C s : 3.145737 s : 3.145737 pz : 1.106304 p : 2.858950 px : 0.834861 py : 0.917785 dz2 : 0.002629 d : 0.033633 dxz : 0.003475 dyz : 0.006496 dx2y2 : 0.009880 dxy : 0.011153 8 C s : 3.256487 s : 3.256487 pz : 1.082944 p : 2.813297 px : 0.976346 py : 0.754007 dz2 : 0.003269 d : 0.032824 dxz : 0.008023 dyz : 0.002381 dx2y2 : 0.010899 dxy : 0.008252 9 C s : 3.248850 s : 3.248850 pz : 1.115160 p : 2.829464 px : 0.987006 py : 0.727297 dz2 : 0.003020 d : 0.032194 dxz : 0.006079 dyz : 0.002574 dx2y2 : 0.011506 dxy : 0.009015 10 C s : 3.148907 s : 3.148907 pz : 1.027537 p : 2.810276 px : 0.837993 py : 0.944746 dz2 : 0.002522 d : 0.036242 dxz : 0.003142 dyz : 0.009029 dx2y2 : 0.010923 dxy : 0.010627 11 C s : 3.146439 s : 3.146439 pz : 1.105890 p : 2.856989 px : 0.875413 py : 0.875686 dz2 : 0.002826 d : 0.033649 dxz : 0.004551 dyz : 0.005330 dx2y2 : 0.009266 dxy : 0.011676 12 C s : 3.258993 s : 3.258993 pz : 1.080226 p : 2.812164 px : 0.931252 py : 0.800687 dz2 : 0.003339 d : 0.032806 dxz : 0.007556 dyz : 0.002837 dx2y2 : 0.008906 dxy : 0.010168 13 H s : 1.048303 s : 1.048303 pz : 0.006079 p : 0.023695 px : 0.004069 py : 0.013547 14 H s : 1.043851 s : 1.043851 pz : 0.006085 p : 0.023535 px : 0.012561 py : 0.004889 15 H s : 1.038640 s : 1.038640 pz : 0.006827 p : 0.024140 px : 0.009148 py : 0.008165 16 H s : 1.036330 s : 1.036330 pz : 0.005658 p : 0.023613 px : 0.004290 py : 0.013665 17 H s : 1.034947 s : 1.034947 pz : 0.005645 p : 0.023638 px : 0.003705 py : 0.014288 18 H s : 1.040055 s : 1.040055 pz : 0.005924 p : 0.023513 px : 0.010369 py : 0.007220 19 H s : 1.043974 s : 1.043974 pz : 0.006946 p : 0.024195 px : 0.011719 py : 0.005530 20 H s : 1.046354 s : 1.046354 pz : 0.006069 p : 0.023670 px : 0.003681 py : 0.013920 21 H s : 0.963480 s : 0.963480 pz : 0.007942 p : 0.032543 px : 0.003018 py : 0.021582 22 O s : 3.715150 s : 3.715150 pz : 1.728110 p : 4.564328 px : 1.212898 py : 1.623319 dz2 : 0.002286 d : 0.016643 dxz : 0.003031 dyz : 0.002118 dx2y2 : 0.003004 dxy : 0.006203 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.220872 0.000000 1 C : 0.065571 0.000000 2 C : -1.008873 0.000000 3 C : 0.220749 0.000000 4 C : 0.065852 0.000000 5 C : -0.080408 0.000000 6 C : -0.068835 0.000000 7 C : -0.120574 0.000000 8 C : -0.094476 0.000000 9 C : -0.079887 0.000000 10 C : -0.068355 0.000000 11 C : -0.120962 0.000000 12 C : -0.094671 0.000000 13 H : 0.011932 0.000000 14 H : 0.006178 0.000000 15 H : 0.004294 0.000000 16 H : 0.014397 0.000000 17 H : 0.014628 0.000000 18 H : 0.006970 0.000000 19 H : 0.003160 0.000000 20 H : 0.012360 0.000000 21 H : 0.152302 0.000000 22 O : -0.062225 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.743277 s : 2.743277 pz : 0.896596 p : 2.912515 px : 1.015231 py : 1.000688 dz2 : 0.009849 d : 0.123336 dxz : 0.024572 dyz : 0.012585 dx2y2 : 0.043371 dxy : 0.032959 1 C s : 2.829057 s : 2.829057 pz : 1.012890 p : 2.939060 px : 0.927913 py : 0.998257 dz2 : 0.013328 d : 0.166312 dxz : 0.027222 dyz : 0.018524 dx2y2 : 0.048118 dxy : 0.059120 2 C s : 2.976321 s : 2.976321 pz : 1.302327 p : 3.592868 px : 1.156061 py : 1.134479 dz2 : 0.036512 d : 0.386049 dxz : 0.068586 dyz : 0.025640 dx2y2 : 0.144940 dxy : 0.110371 f0 : 0.005059 f : 0.053636 f+1 : 0.006696 f-1 : 0.005882 f+2 : 0.003510 f-2 : 0.006760 f+3 : 0.014579 f-3 : 0.011150 3 C s : 2.743247 s : 2.743247 pz : 0.897481 p : 2.912672 px : 1.011919 py : 1.003272 dz2 : 0.009642 d : 0.123331 dxz : 0.022262 dyz : 0.015413 dx2y2 : 0.046797 dxy : 0.029218 4 C s : 2.829022 s : 2.829022 pz : 1.008897 p : 2.938773 px : 0.880524 py : 1.049352 dz2 : 0.013733 d : 0.166353 dxz : 0.030354 dyz : 0.016457 dx2y2 : 0.051558 dxy : 0.054252 5 C s : 2.850000 s : 2.850000 pz : 1.090847 p : 3.144691 px : 1.036294 py : 1.017550 dz2 : 0.006814 d : 0.085716 dxz : 0.013907 dyz : 0.004338 dx2y2 : 0.033489 dxy : 0.027168 6 C s : 2.858589 s : 2.858589 pz : 1.015524 p : 3.114325 px : 1.040004 py : 1.058797 dz2 : 0.006571 d : 0.095920 dxz : 0.009900 dyz : 0.016395 dx2y2 : 0.028445 dxy : 0.034610 7 C s : 2.855081 s : 2.855081 pz : 1.091356 p : 3.175345 px : 1.026660 py : 1.057328 dz2 : 0.006242 d : 0.090148 dxz : 0.007325 dyz : 0.014500 dx2y2 : 0.029528 dxy : 0.032553 8 C s : 2.860447 s : 2.860447 pz : 1.059547 p : 3.144896 px : 1.058980 py : 1.026369 dz2 : 0.007691 d : 0.089133 dxz : 0.018046 dyz : 0.004688 dx2y2 : 0.032342 dxy : 0.026366 9 C s : 2.849932 s : 2.849932 pz : 1.089947 p : 3.144183 px : 1.033696 py : 1.020540 dz2 : 0.006843 d : 0.085772 dxz : 0.013222 dyz : 0.005304 dx2y2 : 0.032423 dxy : 0.027981 10 C s : 2.858536 s : 2.858536 pz : 1.015081 p : 3.113841 px : 1.028765 py : 1.069995 dz2 : 0.006120 d : 0.095978 dxz : 0.006634 dyz : 0.020254 dx2y2 : 0.031924 dxy : 0.031045 11 C s : 2.855203 s : 2.855203 pz : 1.090991 p : 3.175667 px : 1.036228 py : 1.048447 dz2 : 0.006660 d : 0.090092 dxz : 0.010013 dyz : 0.011750 dx2y2 : 0.028056 dxy : 0.033613 12 C s : 2.860476 s : 2.860476 pz : 1.059628 p : 3.145087 px : 1.058877 py : 1.026582 dz2 : 0.007839 d : 0.089107 dxz : 0.017167 dyz : 0.005660 dx2y2 : 0.028209 dxy : 0.030231 13 H s : 0.919222 s : 0.919222 pz : 0.018244 p : 0.068846 px : 0.012377 py : 0.038225 14 H s : 0.927203 s : 0.927203 pz : 0.017019 p : 0.066619 px : 0.034732 py : 0.014867 15 H s : 0.926190 s : 0.926190 pz : 0.019812 p : 0.069517 px : 0.026095 py : 0.023609 16 H s : 0.916306 s : 0.916306 pz : 0.017070 p : 0.069296 px : 0.013299 py : 0.038928 17 H s : 0.916096 s : 0.916096 pz : 0.017006 p : 0.069277 px : 0.011686 py : 0.040586 18 H s : 0.926356 s : 0.926356 pz : 0.016589 p : 0.066674 px : 0.029180 py : 0.020905 19 H s : 0.927430 s : 0.927430 pz : 0.020106 p : 0.069410 px : 0.032568 py : 0.016735 20 H s : 0.918737 s : 0.918737 pz : 0.018247 p : 0.068903 px : 0.011542 py : 0.039114 21 H s : 0.781989 s : 0.781989 pz : 0.021789 p : 0.065709 px : 0.012407 py : 0.031512 22 O s : 3.411589 s : 3.411589 pz : 1.717084 p : 4.618352 px : 1.268909 py : 1.632359 dz2 : 0.003823 d : 0.032284 dxz : 0.005968 dyz : 0.002726 dx2y2 : 0.006928 dxy : 0.012839 SPIN 0 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 1 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 8 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 14 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 15 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 16 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 17 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 18 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 19 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 20 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 21 H s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 22 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 ***************************** * 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 C 5.8658 6.0000 0.1342 3.7813 3.7813 -0.0000 1 C 5.8257 6.0000 0.1743 3.8810 3.8810 -0.0000 2 C 6.3155 6.0000 -0.3155 3.9692 3.9692 -0.0000 3 C 5.8615 6.0000 0.1385 3.7747 3.7747 -0.0000 4 C 5.8242 6.0000 0.1758 3.8767 3.8767 -0.0000 5 C 6.1105 6.0000 -0.1105 3.8004 3.8004 0.0000 6 C 5.9944 6.0000 0.0056 3.7830 3.7830 -0.0000 7 C 6.0383 6.0000 -0.0383 3.7398 3.7398 0.0000 8 C 6.1026 6.0000 -0.1026 3.8381 3.8381 0.0000 9 C 6.1105 6.0000 -0.1105 3.8001 3.8001 -0.0000 10 C 5.9954 6.0000 0.0046 3.7837 3.7837 -0.0000 11 C 6.0371 6.0000 -0.0371 3.7369 3.7369 -0.0000 12 C 6.1040 6.0000 -0.1040 3.8373 3.8373 -0.0000 13 H 1.0720 1.0000 -0.0720 0.9749 0.9749 -0.0000 14 H 1.0674 1.0000 -0.0674 0.9690 0.9690 0.0000 15 H 1.0628 1.0000 -0.0628 0.9725 0.9725 -0.0000 16 H 1.0599 1.0000 -0.0599 0.9909 0.9909 -0.0000 17 H 1.0586 1.0000 -0.0586 0.9912 0.9912 0.0000 18 H 1.0636 1.0000 -0.0636 0.9692 0.9692 0.0000 19 H 1.0682 1.0000 -0.0682 0.9724 0.9724 -0.0000 20 H 1.0700 1.0000 -0.0700 0.9745 0.9745 -0.0000 21 H 0.9960 1.0000 0.0040 0.9619 0.9619 -0.0000 22 O 8.2961 8.0000 -0.2961 2.2331 2.2331 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.1762 B( 0-C , 2-C ) : 1.2845 B( 0-C , 5-C ) : 1.2493 B( 1-C , 8-C ) : 1.4864 B( 1-C , 22-O ) : 1.0361 B( 2-C , 3-C ) : 1.2821 B( 2-C , 21-H ) : 0.9840 B( 3-C , 4-C ) : 1.1753 B( 3-C , 9-C ) : 1.2478 B( 4-C , 12-C ) : 1.4855 B( 4-C , 22-O ) : 1.0359 B( 5-C , 6-C ) : 1.3473 B( 5-C , 20-H ) : 0.9873 B( 6-C , 7-C ) : 1.3861 B( 6-C , 18-H ) : 0.9739 B( 7-C , 8-C ) : 1.2326 B( 7-C , 19-H ) : 0.9783 B( 8-C , 17-H ) : 0.9726 B( 9-C , 10-C ) : 1.3488 B( 9-C , 13-H ) : 0.9872 B( 10-C , 11-C ) : 1.3853 B( 10-C , 14-H ) : 0.9730 B( 11-C , 12-C ) : 1.2321 B( 11-C , 15-H ) : 0.9797 B( 12-C , 16-H ) : 0.9728 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 20 sec Total time .... 20.084 sec Sum of individual times .... 18.910 sec ( 94.2%) Fock matrix formation .... 16.959 sec ( 84.4%) XC integration .... 3.927 sec ( 23.2% of F) Basis function eval. .... 0.147 sec ( 3.8% of XC) Density eval. .... 0.215 sec ( 5.5% of XC) XC-Functional eval. .... 0.034 sec ( 0.9% of XC) XC-Potential eval. .... 0.364 sec ( 9.3% of XC) Diagonalization .... 0.427 sec ( 2.1%) Density matrix formation .... 0.065 sec ( 0.3%) Population analysis .... 0.095 sec ( 0.5%) Initial guess .... 0.333 sec ( 1.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.230 sec ( 1.1%) Grid generation .... 0.801 sec ( 4.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -574.455976583664 ------------------------- -------------------- ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 23 Basis set dimensions ... 258 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.001968083 -0.001584721 -0.000439441 2 C : -0.001535874 0.001974793 -0.000196512 3 C : 0.000371504 0.003008023 0.000039777 4 C : 0.001519842 -0.002112816 0.000324941 5 C : 0.001962590 0.001485467 0.000560901 6 C : 0.001165749 0.000694784 0.000239595 7 C : -0.001211984 0.000753367 -0.000249376 8 C : -0.000099832 -0.000898182 -0.000021225 9 C : -0.000094257 -0.000861154 0.000002864 10 C : -0.000923060 0.000999031 -0.000210051 11 C : 0.001364073 0.000402357 0.000334963 12 C : -0.000163837 -0.000877031 -0.000052537 13 C : -0.000141389 -0.000848048 -0.000010721 14 H : 0.000147063 -0.000033713 0.000023517 15 H : -0.000451358 -0.000104281 -0.000127793 16 H : -0.000310419 0.000115232 -0.000086498 17 H : 0.000417907 -0.000295385 0.000104040 18 H : -0.000489879 -0.000167399 -0.000095310 19 H : 0.000398731 -0.000216187 0.000094584 20 H : 0.000347374 0.000034582 0.000100871 21 H : -0.000146466 0.000016174 -0.000037180 22 H : 0.000041204 0.000303395 0.000009605 23 O : -0.000199599 -0.001788288 -0.000309016 Difference to translation invariance: : 0.0000000000 0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.0071530419 RMS gradient ... 0.0008611250 MAX gradient ... 0.0030080226 ------- TIMINGS ------- Total SCF gradient time ... 4.309 sec One electron gradient .... 0.029 sec ( 0.7%) Prescreening matrices .... 0.040 sec ( 0.9%) Two electron gradient .... 2.868 sec ( 66.6%) XC gradient .... 1.147 sec ( 26.6%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... xantheneanion.gbw Electron density file ... xantheneanion.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.149662, 1.128866 -0.532969) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.26744 -2.12526 -0.14019 Nuclear contribution : 0.24066 1.90155 0.13823 ----------------------------------------- Total Dipole Moment : -0.02678 -0.22371 -0.00197 ----------------------------------------- Magnitude (a.u.) : 0.22532 Magnitude (Debye) : 0.57271 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 23 Central differences ... used Number of displacements ... 138 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off The output will be reduced. Please look at the following files: SCF program output ... >xantheneanion.lastscf Integral program output ... >xantheneanion.lastint Gradient program output ... >xantheneanion.lastgrad Dipole moment program output ... >xantheneanion.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 51.45 cm**-1 7: 115.49 cm**-1 8: 226.44 cm**-1 9: 238.00 cm**-1 10: 275.02 cm**-1 11: 294.80 cm**-1 12: 398.48 cm**-1 13: 419.92 cm**-1 14: 448.68 cm**-1 15: 460.09 cm**-1 16: 534.23 cm**-1 17: 571.14 cm**-1 18: 576.69 cm**-1 19: 581.84 cm**-1 20: 613.80 cm**-1 21: 648.14 cm**-1 22: 667.86 cm**-1 23: 695.77 cm**-1 24: 699.44 cm**-1 25: 729.30 cm**-1 26: 740.29 cm**-1 27: 746.48 cm**-1 28: 819.60 cm**-1 29: 823.47 cm**-1 30: 840.93 cm**-1 31: 876.01 cm**-1 32: 877.32 cm**-1 33: 878.76 cm**-1 34: 892.16 cm**-1 35: 932.73 cm**-1 36: 934.21 cm**-1 37: 1044.45 cm**-1 38: 1047.23 cm**-1 39: 1086.75 cm**-1 40: 1105.24 cm**-1 41: 1131.84 cm**-1 42: 1138.32 cm**-1 43: 1186.49 cm**-1 44: 1199.99 cm**-1 45: 1228.21 cm**-1 46: 1270.38 cm**-1 47: 1281.44 cm**-1 48: 1286.53 cm**-1 49: 1377.10 cm**-1 50: 1421.96 cm**-1 51: 1441.10 cm**-1 52: 1483.89 cm**-1 53: 1494.27 cm**-1 54: 1527.09 cm**-1 55: 1544.87 cm**-1 56: 1576.32 cm**-1 57: 1618.35 cm**-1 58: 1618.88 cm**-1 59: 1684.77 cm**-1 60: 3148.02 cm**-1 61: 3148.09 cm**-1 62: 3155.80 cm**-1 63: 3166.59 cm**-1 64: 3167.91 cm**-1 65: 3174.93 cm**-1 66: 3175.96 cm**-1 67: 3195.44 cm**-1 68: 3195.66 cm**-1 ------------ NORMAL MODES ------------ These modes are the cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 39 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 40 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 41 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 42 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 43 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 44 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 45 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 46 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 47 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 48 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 49 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 50 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 51 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 52 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 53 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 54 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 55 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 56 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 57 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 58 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 59 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 60 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 61 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 62 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 63 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 64 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 65 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 66 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 67 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 68 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 7 8 9 10 11 0 0.027130 0.015070 -0.026755 -0.004768 -0.037035 -0.009825 1 0.000746 0.000676 0.028737 0.127937 -0.001594 -0.002461 2 -0.119311 -0.069031 0.111718 -0.022016 0.173949 0.051426 3 0.028289 -0.008153 0.006186 0.035004 -0.040702 -0.025915 4 0.000621 0.000141 0.027820 0.125211 -0.001497 -0.002373 5 -0.119938 0.038872 0.016315 0.010503 0.188504 0.122898 6 0.052650 -0.000316 -0.061112 0.033354 -0.000063 0.056448 7 0.001215 0.000022 0.032063 0.142417 -0.000725 -0.002689 8 -0.236697 0.001564 0.296257 -0.057787 0.001000 -0.254550 9 0.025468 -0.016248 -0.015591 0.048264 0.039098 -0.012947 10 0.000900 -0.000663 0.026569 0.120616 -0.000406 -0.002086 11 -0.118332 0.069866 0.113961 -0.012748 -0.172982 0.050428 12 0.025533 0.008538 -0.004700 -0.000897 0.042699 -0.028862 13 0.001095 -0.000198 0.029218 0.130557 -0.000142 -0.002205 14 -0.120602 -0.038150 0.014209 -0.000330 -0.188277 0.121169 15 -0.007821 0.045846 -0.004432 -0.117595 -0.030162 -0.034024 16 -0.000531 0.000939 -0.004486 -0.020758 -0.000603 -0.000212 17 0.041421 -0.213452 -0.106944 -0.003977 0.145167 0.174321 18 -0.042857 0.022652 0.020222 -0.068581 0.033572 0.020502 19 -0.002031 0.000501 -0.038983 -0.169562 0.001249 0.001930 20 0.207557 -0.105050 -0.162092 0.013154 -0.155530 -0.081260 21 -0.045160 -0.029603 -0.003645 0.042662 0.024837 0.030250 22 -0.002426 0.000271 -0.041213 -0.177072 0.001392 0.002032 23 0.225774 0.139182 0.066990 -0.007855 -0.121627 -0.136116 24 -0.009307 -0.040843 -0.002858 0.120827 -0.040502 -0.029040 25 -0.001158 0.000292 -0.007912 -0.029391 -0.000077 -0.000795 26 0.061704 0.192810 0.150261 0.000577 0.182318 0.133107 27 -0.011652 -0.048976 0.046838 0.098966 0.032507 -0.042841 28 -0.000269 -0.001174 -0.011650 -0.051414 0.000699 0.000878 29 0.043776 0.211801 -0.095578 0.042149 -0.146105 0.172994 30 -0.050224 -0.023796 0.039572 0.008593 -0.035980 0.016260 31 -0.001390 -0.000812 -0.041057 -0.180583 0.001020 0.003071 32 0.207494 0.103017 -0.158571 0.032526 0.155059 -0.081316 33 -0.054191 0.032133 -0.035688 -0.081602 -0.027866 0.030424 34 -0.001453 -0.000059 -0.037076 -0.159358 0.000769 0.002642 35 0.221291 -0.139858 0.059726 -0.033676 0.122147 -0.136217 36 -0.016575 0.044470 -0.062250 -0.112961 0.042283 -0.030339 37 -0.000117 0.000137 -0.000142 0.004186 0.000787 -0.001123 38 0.057665 -0.192945 0.138485 -0.053610 -0.181803 0.131310 39 -0.012292 -0.086770 0.113311 0.247704 0.024615 -0.056983 40 -0.000337 -0.001675 -0.018535 -0.083488 0.000935 0.001066 41 0.048826 0.375376 -0.221272 0.104245 -0.117423 0.224690 42 -0.078573 -0.045929 0.092015 0.031890 -0.093742 0.049984 43 -0.002185 -0.001415 -0.061940 -0.272995 0.001334 0.003550 44 0.329765 0.198163 -0.349199 0.076434 0.400696 -0.225783 45 -0.084280 0.059108 -0.057422 -0.147120 -0.074970 0.080223 46 -0.001964 -0.000009 -0.054426 -0.235697 0.000717 0.004557 47 0.349169 -0.256323 0.084459 -0.055402 0.325837 -0.343498 48 -0.016327 0.076190 -0.106656 -0.273965 0.046089 -0.026079 49 0.000162 0.000400 0.009060 0.045335 0.000381 -0.001702 50 0.052442 -0.330137 0.163619 -0.096476 -0.191426 0.122678 51 -0.008007 -0.070868 0.027653 0.290489 -0.044151 -0.029510 52 -0.001183 0.000112 -0.009335 -0.035231 -0.000178 -0.000748 53 0.058946 0.330808 0.190647 0.030684 0.190943 0.123071 54 -0.070126 0.043504 0.048964 -0.130956 0.088038 0.053166 55 -0.003348 0.000385 -0.057934 -0.249422 0.002703 0.003404 56 0.329189 -0.201440 -0.357861 0.033878 -0.402446 -0.227222 57 -0.073170 -0.054777 0.000517 0.088696 0.068966 0.074910 58 -0.003530 -0.000642 -0.063112 -0.268700 0.002166 0.004354 59 0.356280 0.256436 0.097985 -0.007779 -0.325212 -0.345259 60 -0.009471 0.081288 -0.011333 -0.281638 -0.023199 -0.043636 61 -0.000470 0.001506 -0.001141 -0.007902 -0.000467 -0.000489 62 0.044939 -0.379598 -0.251410 -0.013112 0.114345 0.227635 63 0.046120 0.000393 -0.074778 0.037868 -0.000671 0.102428 64 0.001158 -0.000150 0.031956 0.143189 -0.000760 -0.002069 65 -0.207228 0.002258 0.360015 -0.078149 0.001867 -0.462145 66 0.078383 -0.000715 0.076203 0.007682 -0.001447 0.032090 67 0.004338 0.000039 0.042815 0.163805 -0.001086 0.001795 68 -0.349943 0.001311 -0.316047 0.070244 -0.001189 -0.144271 12 13 14 15 16 17 0 -0.123524 -0.033527 0.026785 0.035207 -0.194624 -0.023267 1 0.015970 0.203872 -0.000139 -0.001964 -0.101119 -0.000849 2 -0.026594 -0.010792 -0.124581 -0.166109 -0.040636 0.105326 3 -0.115522 0.077437 0.032695 0.033429 0.133584 0.035030 4 0.019591 0.178690 -0.000337 -0.001749 -0.150012 -0.000008 5 -0.024255 0.013175 -0.153148 -0.157409 0.032644 -0.159292 6 -0.010080 0.025777 -0.015462 -0.001096 -0.272101 -0.000785 7 -0.087138 -0.003474 0.002183 -0.000234 0.037420 0.000474 8 -0.008572 0.006305 0.068831 -0.001674 -0.060757 -0.000375 9 0.122940 -0.087300 0.027257 -0.039307 -0.158281 0.023595 10 -0.019010 -0.186293 0.002357 0.002029 0.151104 0.001020 11 0.028170 -0.018671 -0.116983 0.172210 -0.035747 -0.104246 12 0.115871 0.026040 0.033778 -0.037960 0.170162 -0.035758 13 -0.013279 -0.193371 0.002449 0.001887 0.106693 -0.000320 14 0.026710 0.006556 -0.145821 0.164727 0.036343 0.158686 15 -0.208353 -0.132717 -0.019144 -0.019527 -0.086033 -0.027458 16 -0.010807 0.124512 -0.001350 -0.001125 0.091129 -0.000420 17 -0.045047 -0.024753 0.084977 0.097161 -0.019573 0.124092 18 -0.259870 -0.081204 0.007414 0.006696 -0.086607 0.040536 19 0.033315 -0.030556 0.000173 0.000673 0.171472 0.001078 20 -0.055955 -0.018149 -0.043016 -0.027799 -0.016705 -0.193611 21 -0.245964 0.075800 0.006318 0.012391 0.162758 -0.043871 22 0.030526 -0.042359 0.000388 0.000912 0.146680 0.000482 23 -0.052095 0.013927 -0.038231 -0.058220 0.033851 0.206551 24 -0.186267 0.150025 -0.024782 -0.026587 0.093513 0.021921 25 0.065067 0.105314 0.001014 -0.000908 -0.015820 0.001070 26 -0.039690 0.035569 0.110981 0.120627 0.019857 -0.098674 27 0.196886 -0.159221 -0.016621 0.025111 -0.106263 0.028099 28 -0.068572 -0.082830 -0.000849 0.000954 -0.062438 0.000629 29 0.044977 -0.037910 0.080971 -0.100883 -0.023697 -0.123707 30 0.257768 -0.070245 0.011517 -0.005971 -0.128077 -0.045618 31 -0.040276 0.051914 -0.001079 -0.001247 -0.141109 -0.001047 32 0.059407 -0.016262 -0.040216 0.029354 -0.031347 0.192099 33 0.243928 0.083305 0.009173 -0.014534 0.115448 0.047724 34 -0.039082 0.019756 -0.000851 -0.001138 -0.186010 -0.000151 35 0.056417 0.020340 -0.035006 0.060100 0.026858 -0.205397 36 0.195823 0.116936 -0.024171 0.027988 0.093319 -0.022189 37 0.010518 -0.143792 0.001877 0.002036 -0.012104 -0.000816 38 0.045062 0.025575 0.105366 -0.126300 0.021451 0.098236 39 0.226776 -0.287821 -0.073037 0.107248 0.113060 0.021052 40 -0.072150 -0.056359 -0.002034 0.001675 -0.107376 0.000490 41 0.049422 -0.072015 0.334637 -0.446362 0.028657 -0.092461 42 0.246118 -0.116861 0.008976 0.009106 -0.172958 -0.109551 43 -0.002552 0.184936 -0.001913 -0.001581 -0.007866 -0.001975 44 0.055959 -0.027730 -0.028081 -0.033763 -0.041509 0.465659 45 0.208755 0.178527 0.004286 -0.009563 0.159370 0.075185 46 -0.082351 0.127923 -0.002450 -0.002440 -0.132292 0.000815 47 0.048166 0.042514 -0.019658 0.032770 0.039993 -0.320369 48 0.240212 0.253610 -0.093664 0.100741 -0.152730 -0.016593 49 -0.002913 -0.179028 0.001431 0.003421 0.049271 -0.000471 50 0.052731 0.055677 0.400487 -0.452357 -0.033357 0.067694 51 -0.231851 0.290659 -0.092523 -0.095848 -0.160684 0.014464 52 0.064339 0.100886 0.000609 -0.001228 -0.005769 0.001134 53 -0.051259 0.072954 0.421885 0.431278 -0.038567 -0.068600 54 -0.238037 -0.162066 0.004781 -0.006493 -0.166382 0.100180 55 0.066910 -0.145960 0.000992 0.001408 0.054112 0.000658 56 -0.052776 -0.035435 -0.028276 0.035335 -0.033166 -0.470064 57 -0.223423 0.138632 0.003007 0.005974 0.191477 -0.067950 58 -0.020441 -0.172230 -0.000858 0.001591 0.083390 -0.002011 59 -0.047444 0.026932 -0.020368 -0.030481 0.038135 0.321978 60 -0.237613 -0.267811 -0.076647 -0.090112 0.140239 -0.019975 61 -0.005836 0.135473 -0.002322 -0.002439 0.072182 -0.000421 62 -0.054235 -0.045084 0.356503 0.435860 0.025208 0.092203 63 -0.007102 0.287126 -0.112462 -0.001383 -0.434371 -0.001077 64 -0.082354 -0.041472 0.001253 0.000306 0.060904 0.000585 65 -0.021666 0.070067 0.496381 -0.016643 -0.101588 -0.002761 66 0.013304 -0.013106 -0.014188 0.001884 0.228024 0.001801 67 0.086113 0.001847 -0.004047 -0.000139 -0.031133 -0.000782 68 -0.005079 -0.001714 0.064029 -0.001548 0.050457 0.000657 18 19 20 21 22 23 0 0.008754 -0.156889 0.106034 0.001151 0.111046 -0.015886 1 -0.002386 -0.038122 -0.064727 -0.000237 0.000382 -0.000350 2 -0.084518 -0.027184 0.023600 0.001627 0.022351 0.072101 3 -0.031529 -0.126139 0.162366 -0.006860 -0.090693 -0.001068 4 -0.000561 0.008163 -0.008626 0.000339 0.064596 0.000049 5 0.107470 -0.045522 0.034038 0.026913 -0.020258 0.005140 6 -0.018852 -0.047062 0.095462 0.025829 0.014020 0.001741 7 -0.022159 -0.364803 -0.014646 0.001609 0.119351 -0.000372 8 0.072185 -0.018718 0.021962 -0.113483 0.010840 -0.008034 9 0.027019 0.137549 0.119671 -0.001704 -0.106161 0.014039 10 -0.005093 -0.081384 0.031914 0.000264 0.031899 -0.000045 11 -0.079604 0.038859 0.027977 0.001514 -0.024344 -0.061088 12 -0.017196 0.129030 0.158892 -0.004619 0.104647 -0.000421 13 -0.002566 -0.029022 -0.037330 0.000673 0.036902 0.000047 14 0.111165 0.009566 0.035472 0.028724 0.022641 0.001158 15 0.027465 0.005086 -0.046754 -0.002791 0.165998 0.003011 16 0.011873 0.199495 -0.250810 -0.002055 -0.137656 0.000157 17 -0.123990 0.019694 -0.011148 0.021120 0.034583 -0.014762 18 -0.031845 0.103037 -0.208482 0.001237 0.169885 0.007266 19 0.000672 0.016607 0.032697 -0.001019 -0.097835 0.000268 20 0.178174 -0.005015 -0.043168 0.000715 0.032252 -0.034522 21 0.046463 0.110052 -0.165341 -0.011316 -0.204555 0.018910 22 -0.000195 -0.005331 0.051674 -0.000672 -0.061344 0.000284 23 -0.186111 0.050830 -0.036826 0.038276 -0.045371 -0.084003 24 -0.021457 -0.010806 0.012370 0.001792 -0.147902 0.004166 25 -0.013926 -0.220860 0.255019 -0.000278 -0.012377 -0.000047 26 0.092148 -0.015778 0.003560 -0.018928 -0.033364 -0.019296 27 0.030972 0.041487 0.021397 -0.007096 -0.195285 -0.003462 28 0.011956 0.193151 0.255364 -0.000991 -0.086472 -0.000416 29 -0.124054 0.027596 0.006053 0.019290 -0.045774 0.014869 30 -0.047010 -0.080790 -0.208815 -0.002338 -0.187513 -0.005698 31 0.002354 0.044081 0.026907 -0.000705 -0.047715 -0.000147 32 0.175853 -0.043800 -0.049089 -0.000560 -0.046404 0.025346 33 0.037011 -0.117889 -0.173607 -0.006990 0.180880 -0.016311 34 0.001913 0.028560 -0.003175 -0.001743 -0.115955 0.000097 35 -0.188943 -0.001018 -0.038681 0.039226 0.039025 0.070143 36 -0.023471 -0.043031 -0.055710 0.006031 0.139428 -0.003025 37 -0.014041 -0.214243 -0.250202 -0.000985 -0.053011 0.000334 38 0.091766 -0.024150 -0.014510 -0.018337 0.031168 0.012658 39 0.029548 0.004101 0.059806 0.039715 -0.125154 0.011722 40 0.012451 0.198399 0.244136 -0.000540 -0.104968 -0.000202 41 -0.130366 0.030144 0.016705 -0.178322 -0.010875 -0.051285 42 -0.099501 -0.013940 -0.132537 0.036002 -0.286926 0.058692 43 -0.008608 -0.129054 -0.192745 0.003002 0.225999 0.000864 44 0.416579 -0.056866 -0.033126 -0.169360 -0.048921 -0.250312 45 0.066006 -0.009088 -0.005332 0.039229 0.305901 0.118346 46 0.010741 0.157061 0.191832 0.000671 0.036200 0.001043 47 -0.278541 0.044220 0.000763 -0.151239 0.098924 -0.509292 48 -0.028343 -0.024835 -0.118857 0.023610 0.030033 0.046679 49 -0.014300 -0.216319 -0.230615 -0.000389 -0.029495 0.000903 50 0.117995 -0.010151 -0.028847 -0.101714 0.019699 -0.202571 51 -0.028713 -0.030185 -0.054759 0.020328 -0.041176 -0.052759 52 -0.013766 -0.217055 0.253788 -0.000269 -0.019678 -0.000306 53 0.118700 -0.014786 -0.005493 -0.100838 0.006776 0.244007 54 -0.089703 0.003997 -0.077074 0.040630 0.329333 -0.066789 55 -0.007444 -0.134584 0.223406 0.002156 0.139240 -0.000931 56 0.417945 -0.055631 -0.013808 -0.170470 0.090300 0.303719 57 0.060897 0.030303 -0.056276 0.029990 -0.298036 -0.137498 58 0.011145 0.152113 -0.181098 0.001801 0.121939 -0.002759 59 -0.277763 0.050573 -0.009614 -0.156197 -0.033255 0.637802 60 0.031584 0.036439 -0.006335 0.041079 0.085133 -0.012365 61 0.011543 0.194323 -0.250516 -0.001477 -0.134433 -0.000114 62 -0.128761 0.042342 -0.006067 -0.181826 0.043944 0.058972 63 -0.089395 -0.038177 0.108074 -0.189938 0.025588 -0.007399 64 -0.022887 -0.361174 -0.015957 -0.001118 0.115777 -0.000463 65 0.392098 -0.055460 0.015584 0.862488 -0.041870 0.033062 66 0.019567 0.044923 0.154871 0.000680 0.033132 0.000157 67 0.025475 0.370569 -0.020723 0.004113 0.247601 0.000230 68 -0.072005 0.027619 0.034627 0.002301 0.009150 -0.001408 24 25 26 27 28 29 0 -0.009004 -0.027991 0.007817 -0.027522 -0.029834 0.029084 1 -0.000760 -0.002664 -0.148123 0.001259 -0.000425 0.001107 2 0.039388 0.129435 -0.001037 0.127875 0.137315 -0.130700 3 -0.005017 0.036218 0.094140 0.028278 0.016476 -0.014732 4 -0.000364 0.001385 0.057598 0.000893 0.000480 -0.002131 5 0.028702 -0.166220 0.021205 -0.142136 -0.078612 0.071520 6 0.015272 -0.000477 -0.035713 0.012973 0.001993 -0.020966 7 -0.000967 -0.003744 -0.260427 0.001862 0.000266 0.000381 8 -0.068512 0.000047 -0.006991 -0.055730 -0.010447 0.103835 9 -0.012219 0.027973 -0.048113 -0.030570 0.024974 0.036177 10 -0.000809 -0.001483 -0.140765 0.000984 0.000480 -0.000782 11 0.053776 -0.126028 -0.004865 0.134984 -0.108062 -0.155953 12 -0.007860 -0.038023 -0.072982 0.035731 -0.014209 -0.019433 13 -0.000198 0.000570 0.081268 0.000739 -0.000247 0.000260 14 0.029060 0.159477 -0.027747 -0.147658 0.062430 0.085632 15 -0.001140 0.001706 0.027773 -0.002415 0.029239 -0.024972 16 -0.000450 -0.002582 -0.227576 0.002465 0.000235 0.001097 17 0.001494 -0.005613 0.005741 0.013561 -0.136686 0.112164 18 0.006832 -0.022998 -0.076825 -0.016449 0.003312 -0.003345 19 0.000867 0.000258 0.034475 -0.001323 -0.000015 0.000547 20 -0.039237 0.104178 -0.016793 0.087161 -0.015684 0.010347 21 0.012970 0.014677 0.048261 0.014374 -0.006786 0.004047 22 0.000762 0.000626 0.049505 -0.000850 -0.000122 0.000341 23 -0.052621 -0.063233 0.012375 -0.071220 0.031114 -0.020919 24 0.006832 -0.008156 0.123185 -0.008793 -0.010837 0.008656 25 0.000939 0.001789 0.194089 -0.002524 0.000095 -0.001865 26 -0.026395 0.045478 0.025496 0.031314 0.052095 -0.045097 27 0.001185 -0.003459 -0.087091 -0.002563 -0.025824 -0.032773 28 -0.000339 -0.002939 -0.210884 0.001847 -0.000485 -0.002002 29 -0.001748 0.007114 -0.020636 0.011240 0.112044 0.138460 30 0.012368 0.023974 0.081892 -0.022748 -0.003197 -0.003646 31 0.000521 0.000338 0.012064 -0.000642 -0.000040 0.000382 32 -0.045584 -0.099730 0.025391 0.089614 0.014361 0.014846 33 0.015157 -0.013440 -0.032402 0.017864 0.006031 0.005077 34 0.000961 0.000277 0.060990 -0.001047 0.000074 0.000572 35 -0.069970 0.060098 -0.010689 -0.072709 -0.027371 -0.028091 36 0.005872 0.009438 -0.067004 -0.006647 0.009865 0.012009 37 0.001297 0.003134 0.220385 -0.002179 -0.000225 0.001307 38 -0.030111 -0.043297 -0.011747 0.033531 -0.042333 -0.054981 39 -0.013599 -0.123061 -0.250229 0.129880 0.110336 0.125785 40 -0.000197 -0.004348 -0.177819 0.003371 0.001665 0.000802 41 0.056718 0.519424 -0.090932 -0.555987 -0.481925 -0.560696 42 -0.062787 -0.046264 0.035600 0.042814 0.053424 0.067751 43 -0.001385 0.001851 0.148148 0.000400 0.001011 0.002235 44 0.277319 0.196364 -0.006276 -0.190359 -0.228363 -0.292125 45 -0.149937 -0.035459 -0.202240 0.002005 -0.060668 -0.073645 46 -0.002276 -0.002325 -0.132857 0.001565 -0.000601 -0.001334 47 0.631911 0.144998 -0.060713 0.006448 0.258593 0.304940 48 -0.046502 0.058565 -0.093757 -0.063713 -0.021393 -0.029221 49 0.000491 0.003685 0.230945 -0.002618 -0.000588 0.001095 50 0.200663 -0.257517 -0.004733 0.277438 0.094480 0.120689 51 -0.032872 -0.056517 0.150747 -0.058924 0.025012 -0.024566 52 0.000814 0.001521 0.197672 -0.002885 0.000274 -0.001969 53 0.153723 0.270185 0.029529 0.267463 -0.111897 0.095196 54 -0.048884 0.045226 0.009835 0.042241 -0.060097 0.049318 55 -0.000632 0.001846 0.152506 -0.001682 0.000025 -0.000299 56 0.213345 -0.204894 -0.000053 -0.184449 0.276735 -0.235557 57 -0.107160 0.034139 0.165042 -0.004980 0.066899 -0.053376 58 -0.003672 -0.001548 -0.185680 0.002468 0.002050 -0.000621 59 0.506555 -0.147452 0.028180 0.009370 -0.310593 0.243523 60 -0.007990 0.120776 0.200308 0.115103 -0.123055 0.092754 61 -0.000701 -0.001019 -0.243553 0.004465 -0.001996 0.002994 62 0.041311 -0.547971 0.047847 -0.544723 0.573102 -0.441952 63 -0.062204 0.001667 -0.034598 0.030125 -0.005212 0.038046 64 -0.001947 -0.003929 -0.266619 0.002204 0.000412 0.000647 65 0.282958 -0.008591 -0.016474 -0.134562 0.015989 -0.149492 66 0.002547 0.000478 0.029038 -0.008405 0.000027 0.006480 67 -0.000498 0.004050 0.225724 -0.001575 -0.000195 0.000367 68 -0.012522 0.000954 0.012368 0.036214 0.001958 -0.018193 30 31 32 33 34 35 0 0.065583 -0.003131 0.003107 0.037994 0.064929 -0.000526 1 0.092962 -0.001442 -0.000884 -0.026537 -0.017064 0.000092 2 0.017615 0.016863 -0.001680 0.006304 0.013910 0.001589 3 0.026784 -0.012671 0.004451 -0.014201 -0.056482 0.002982 4 -0.104397 -0.002384 -0.004580 -0.076980 -0.016875 0.000287 5 0.006200 0.061355 -0.025156 -0.010291 -0.010401 -0.012936 6 0.180487 -0.000185 0.005248 0.043049 0.219013 -0.001207 7 -0.026504 0.011577 0.013465 0.285346 -0.036768 -0.000268 8 0.038362 -0.006214 -0.002150 0.010773 0.048688 0.005150 9 0.038048 -0.004332 -0.004740 -0.039941 0.068461 -0.000191 10 -0.108275 0.000226 -0.001348 -0.015858 -0.000851 -0.000057 11 0.011448 0.006925 0.014764 -0.011764 0.016023 0.000778 12 0.054377 -0.004126 -0.014966 -0.003564 -0.048781 -0.000030 13 0.093264 -0.004371 -0.003136 -0.076732 0.034573 0.000010 14 0.009751 0.013309 0.064092 -0.017502 -0.011764 -0.000714 15 -0.050251 0.007705 -0.003826 -0.022582 -0.036752 -0.015093 16 0.151589 -0.005762 -0.007106 -0.156106 -0.103236 -0.000412 17 -0.013961 -0.037523 0.010052 -0.001712 -0.010025 0.068353 18 -0.062144 -0.009184 -0.006370 -0.135012 -0.189402 0.025419 19 0.018248 0.003597 0.006497 0.118637 0.095680 0.000070 20 -0.013119 0.026505 -0.009670 -0.031767 -0.039718 -0.116658 21 -0.115896 -0.006506 0.010091 0.137368 0.195523 -0.011073 22 -0.012499 0.002931 0.005001 0.096344 0.072470 -0.000120 23 -0.022494 0.053962 -0.013933 0.025041 0.044345 0.051611 24 -0.075859 0.030687 -0.011080 -0.026586 0.006040 0.001504 25 -0.139363 -0.005408 -0.011551 -0.204963 -0.138470 0.000014 26 -0.020153 -0.145220 0.044592 0.007823 -0.004024 -0.005818 27 -0.088879 0.003046 0.006916 -0.022886 -0.007484 0.000467 28 -0.131562 -0.005345 -0.007994 -0.152264 0.114867 0.000425 29 -0.023209 -0.012228 -0.036857 0.002279 -0.001520 -0.001771 30 -0.064893 0.006314 -0.000715 0.155430 -0.214065 -0.000913 31 -0.000512 0.003172 0.002825 0.075298 -0.042995 0.000019 32 -0.016089 0.010336 0.027341 0.029424 -0.048346 0.003796 33 -0.107235 -0.008181 -0.016873 -0.096096 0.171923 0.000746 34 0.044135 0.005404 0.005993 0.125640 -0.127916 -0.000318 35 -0.024886 0.015866 0.051151 -0.033826 0.038085 -0.001746 36 -0.036916 0.008670 0.032068 -0.038026 0.042825 -0.000142 37 0.156748 -0.009475 -0.006678 -0.198224 0.139876 0.000050 38 -0.005042 -0.044192 -0.144610 0.025240 0.012077 0.000193 39 -0.237411 -0.017941 -0.050545 -0.182714 0.116379 -0.002330 40 -0.107629 -0.004166 -0.007111 -0.113214 0.082313 0.000315 41 -0.045364 0.053709 0.177075 -0.084351 0.028638 0.011957 42 -0.096383 0.017734 0.032886 0.149787 -0.269062 0.006152 43 0.059875 0.000006 0.003168 0.055080 0.134729 -0.000038 44 -0.012431 -0.033711 -0.117719 0.068089 -0.070901 -0.026005 45 -0.192124 0.015943 0.059037 -0.097946 0.258373 -0.002534 46 -0.043417 0.005565 0.007247 0.134441 -0.020290 -0.000381 47 -0.045307 -0.085876 -0.271176 0.036993 0.067436 0.012479 48 -0.192815 -0.046378 -0.183552 0.282439 -0.124465 0.000482 49 0.206612 -0.013763 -0.012078 -0.263840 0.175167 0.000035 50 -0.060173 0.258857 0.847934 -0.132878 -0.040198 -0.003121 51 -0.248876 -0.192913 0.039465 -0.298273 -0.169222 -0.027564 52 -0.142298 -0.006151 -0.010542 -0.191985 -0.124670 -0.000234 53 -0.026523 0.846562 -0.267141 -0.139435 -0.007649 0.132702 54 -0.107236 0.023972 -0.017961 -0.150158 -0.289688 -0.167601 55 -0.031725 0.004216 0.003981 0.094852 -0.058222 -0.000155 56 -0.019100 -0.124337 0.036567 -0.018867 -0.067800 0.774350 57 -0.171197 0.064424 -0.011542 0.123171 0.256271 0.076006 58 0.096069 0.003839 0.004964 0.103399 -0.057241 0.003605 59 -0.050369 -0.272112 0.082993 0.048313 0.042777 -0.354459 60 -0.204328 -0.033021 0.018579 0.157513 0.078192 0.093799 61 0.169564 -0.006813 -0.007323 -0.166656 -0.106282 0.001115 62 -0.026915 0.181132 -0.053615 0.017918 0.028350 -0.435878 63 0.530162 0.000084 0.011564 0.048712 0.410226 0.004977 64 -0.076824 0.012336 0.013052 0.287002 -0.064076 -0.000274 65 0.115931 -0.027797 -0.011928 0.012033 0.089375 -0.020831 66 0.235747 0.004506 0.003944 0.016758 -0.178791 -0.000286 67 -0.033605 0.005776 0.007422 0.158788 0.022481 -0.000095 68 0.052451 -0.019959 -0.010086 0.012092 -0.039943 0.000392 36 37 38 39 40 41 0 -0.000026 0.013471 -0.016352 0.021063 0.018102 0.006114 1 0.000003 -0.020166 0.005330 -0.054751 -0.021363 -0.025690 2 -0.000883 0.002841 -0.003669 0.004377 0.003924 0.001242 3 -0.000044 -0.004672 -0.014737 -0.000199 0.006507 0.010898 4 -0.000139 0.024565 0.000252 -0.039627 -0.030763 -0.003718 5 0.001514 -0.000804 -0.003154 -0.000282 0.000862 0.002389 6 0.000612 -0.009744 -0.002439 0.030075 0.003812 0.016632 7 0.000531 0.001775 -0.002290 -0.004117 0.032450 -0.001692 8 -0.005592 -0.002117 -0.000625 0.006684 0.001019 0.003695 9 0.000098 0.012558 0.023015 0.033692 -0.023820 0.012116 10 -0.000164 0.014679 0.006570 0.046882 -0.017433 0.022374 11 -0.001874 0.002930 0.005164 0.007981 -0.005414 0.002891 12 -0.003030 -0.014917 0.009693 0.009552 -0.015446 0.011709 13 -0.000511 -0.019613 -0.010876 0.037866 -0.029496 -0.000310 14 0.013260 -0.003675 0.001898 0.002410 -0.004005 0.002668 15 0.000649 0.045867 -0.037197 0.043337 0.044910 0.005712 16 0.000150 0.043548 -0.040528 0.104583 0.066484 0.008381 17 -0.002558 0.010104 -0.007922 0.009550 0.009738 0.001247 18 -0.000391 -0.078921 0.061451 -0.028447 -0.021853 -0.013463 19 -0.000093 0.098775 -0.072604 -0.018171 -0.007170 -0.034230 20 0.003669 -0.016867 0.013021 -0.006383 -0.004876 -0.002859 21 -0.000183 -0.089092 0.077422 -0.003683 -0.005372 -0.007769 22 -0.000082 -0.060354 0.049169 -0.061454 -0.052647 0.027530 23 -0.001542 -0.019224 0.016763 -0.000627 -0.001080 -0.001650 24 -0.000040 0.057396 -0.041878 -0.025725 -0.027129 0.001209 25 0.000137 -0.079962 0.062232 0.073587 0.039722 0.019718 26 0.000178 0.011910 -0.008836 -0.005435 -0.005530 0.000185 27 0.015896 0.023775 0.035272 0.012290 -0.025395 0.002218 28 -0.000638 -0.038087 -0.067607 -0.109544 0.078502 -0.008270 29 -0.068367 0.005729 0.008275 0.002609 -0.005757 0.000449 30 -0.026666 -0.072122 -0.107367 -0.020110 0.017800 -0.003406 31 -0.000205 -0.052887 -0.074221 0.025889 -0.015067 0.035913 32 0.115996 -0.017121 -0.025471 -0.004631 0.004137 -0.000614 33 0.011241 -0.047022 -0.081664 0.013950 -0.009882 -0.015438 34 0.001124 0.058563 0.095198 0.057336 -0.051806 -0.024629 35 -0.051215 -0.010782 -0.018601 0.003299 -0.002368 -0.003644 36 -0.001259 0.053782 0.078136 -0.044834 0.039045 -0.002295 37 -0.000424 0.042174 0.064185 -0.063933 0.033635 -0.018186 38 0.005438 0.012915 0.018633 -0.010549 0.009251 -0.000540 39 -0.099326 0.268410 0.374625 0.220796 -0.242653 0.157598 40 -0.002789 -0.094506 -0.146867 -0.160166 0.129522 -0.042039 41 0.438749 0.059367 0.083615 0.050298 -0.055408 0.036818 42 0.180982 -0.043062 -0.060731 -0.117329 0.073356 -0.151212 43 0.001130 -0.161956 -0.247923 0.289236 -0.160119 0.464877 44 -0.770113 -0.008260 -0.011541 -0.025882 0.015900 -0.033857 45 -0.082944 -0.010189 -0.022951 0.277492 -0.295193 -0.274853 46 -0.000011 0.113168 0.182339 0.359452 -0.380414 -0.324688 47 0.351685 -0.001617 -0.003968 0.065625 -0.069773 -0.065118 48 0.031576 0.422762 0.570782 -0.250213 0.368251 0.183274 49 -0.000501 -0.042528 -0.046699 -0.017580 -0.043999 -0.063209 50 -0.129139 0.095472 0.128925 -0.058023 0.084764 0.042351 51 0.001183 0.579426 -0.397203 -0.242205 -0.358700 0.187793 52 0.000113 -0.110615 0.084655 0.086648 0.056723 0.011351 53 -0.005208 0.126438 -0.085387 -0.052301 -0.078582 0.040899 54 0.005707 0.005124 -0.008409 -0.190567 -0.100604 -0.276170 55 0.000421 0.239198 -0.188657 -0.241566 -0.111704 -0.415696 56 -0.022853 0.001417 -0.001614 -0.039229 -0.020114 -0.061061 57 -0.002859 -0.064940 0.055847 0.178422 0.184159 -0.175607 58 0.000258 -0.137971 0.116542 -0.441558 -0.450614 0.382564 59 0.009867 -0.014181 0.011399 0.035490 0.037580 -0.036661 60 -0.003332 0.389893 -0.281666 0.267942 0.265272 0.172061 61 0.000071 0.024204 -0.027394 0.094234 0.054722 -0.003587 62 0.015830 0.082739 -0.060933 0.057120 0.056675 0.037061 63 -0.005472 -0.119117 -0.023639 -0.105924 0.003875 -0.025900 64 0.000454 0.017721 -0.000031 0.015442 0.033687 0.004532 65 0.021364 -0.026463 -0.004313 -0.023589 -0.000179 -0.005914 66 0.000752 -0.007678 -0.000524 -0.033170 0.005482 -0.005405 67 0.000288 -0.000110 0.006147 0.005094 0.036146 0.001220 68 -0.000365 -0.001702 -0.000142 -0.007357 0.001910 -0.001232 42 43 44 45 46 47 0 -0.011093 -0.095797 0.003720 0.023005 -0.062161 -0.006361 1 0.021062 0.031652 -0.067306 0.102080 0.072109 -0.022205 2 -0.002325 -0.020398 0.000899 0.005272 -0.013320 -0.001480 3 -0.002349 0.037075 0.232288 -0.039705 0.050176 -0.145184 4 -0.001898 -0.018702 -0.194463 0.133820 0.050283 0.020006 5 -0.000599 0.007714 0.047780 -0.007746 0.011201 -0.030314 6 -0.002351 -0.023473 0.007498 -0.056090 -0.003309 -0.022060 7 -0.016084 0.003210 0.057565 0.008071 -0.035919 -0.002471 8 -0.000631 -0.005030 0.001453 -0.012466 -0.000901 -0.004792 9 0.016045 -0.098801 -0.026312 -0.002261 0.079831 -0.003340 10 0.017113 -0.002854 -0.061991 -0.104277 0.053408 0.033281 11 0.003719 -0.022998 -0.006089 -0.000959 0.018392 -0.000747 12 0.001597 0.044735 -0.269911 -0.076421 -0.028974 -0.147125 13 -0.002888 0.009864 -0.119806 -0.117074 0.063591 0.028636 14 0.000347 0.010388 -0.063787 -0.018270 -0.006123 -0.034303 15 -0.015772 0.017018 -0.025477 0.014063 -0.026352 -0.013386 16 -0.008121 -0.025077 0.093728 -0.055894 -0.022702 -0.034249 17 -0.003428 0.003516 -0.005525 0.002987 -0.005704 -0.002915 18 0.017671 0.015140 0.009743 -0.016490 -0.003205 0.037067 19 0.029427 -0.023260 -0.024749 -0.000757 -0.030690 0.019854 20 0.003776 0.003268 0.002209 -0.003511 -0.000706 0.008058 21 0.003642 -0.016441 -0.121268 0.015647 -0.008681 0.045941 22 -0.016126 -0.010743 0.000450 -0.011819 -0.031127 0.034201 23 0.000775 -0.003517 -0.026215 0.003252 -0.001965 0.009870 24 0.007469 0.008323 0.102408 -0.020314 0.040803 -0.071949 25 -0.022387 0.003581 0.001023 -0.044647 -0.024404 0.043360 26 0.001627 0.001739 0.022374 -0.004154 0.008686 -0.015291 27 0.012752 0.022478 0.050086 0.029660 0.017880 -0.007450 28 -0.011819 0.017964 0.083282 0.049414 -0.031397 0.036185 29 0.002911 0.005462 0.012151 0.007090 0.003956 -0.001634 30 -0.009079 0.020757 -0.014368 -0.016049 -0.005873 0.034455 31 0.033482 0.017773 -0.020698 0.004028 -0.029233 -0.031365 32 -0.001978 0.004852 -0.003482 -0.003745 -0.001388 0.007973 33 -0.008313 -0.014937 0.115352 0.019227 -0.001018 0.036627 34 -0.014734 0.015266 -0.032797 0.006002 -0.031015 -0.046953 35 -0.001981 -0.003472 0.026547 0.004433 -0.000372 0.008272 36 -0.012559 0.008664 -0.097626 -0.009522 -0.042839 -0.084828 37 -0.019270 -0.005804 0.028490 0.048729 -0.012373 -0.026278 38 -0.002936 0.002021 -0.022142 -0.002192 -0.009914 -0.019755 39 0.277737 0.369837 0.350397 0.448726 -0.452546 -0.003917 40 -0.069382 -0.049884 0.022668 -0.039711 0.066120 0.042456 41 0.064099 0.083801 0.078217 0.102874 -0.103228 -0.000539 42 -0.173672 0.051602 -0.038152 -0.045722 -0.091139 -0.031461 43 0.508575 -0.065908 0.070688 0.092647 0.213652 0.178674 44 -0.038693 0.012415 -0.007919 -0.009569 -0.021261 -0.007348 45 -0.212672 -0.033302 0.337679 -0.002648 0.172652 0.266401 46 -0.251730 -0.004581 0.211922 -0.019176 0.166058 0.201616 47 -0.050350 -0.008032 0.077790 -0.001136 0.040754 0.062236 48 0.115112 -0.100234 0.217452 -0.346213 0.352178 0.409244 49 -0.050954 0.021455 -0.061694 0.129010 -0.109479 -0.154265 50 0.026718 -0.022816 0.050928 -0.078827 0.080585 0.094195 51 -0.119272 -0.101121 -0.224557 -0.375594 -0.375069 0.399955 52 -0.017306 0.007970 0.002676 -0.027328 -0.007017 0.029394 53 -0.026190 -0.021893 -0.051766 -0.081571 -0.080566 0.086082 54 0.299868 0.067205 0.055518 -0.063270 0.148969 -0.081153 55 0.437956 0.047649 0.055295 -0.071013 0.186558 -0.161605 56 0.066082 0.013823 0.012022 -0.014304 0.031301 -0.017495 57 0.134678 -0.027774 -0.272836 -0.005089 -0.131414 0.194866 58 -0.294165 0.011386 0.301950 0.031226 0.221196 -0.255903 59 0.028494 -0.005977 -0.055513 -0.000756 -0.027018 0.040738 60 -0.280952 0.380522 -0.320832 0.455178 0.442953 -0.006042 61 0.010786 -0.058277 0.118036 -0.089033 -0.059931 -0.041471 62 -0.060307 0.082035 -0.067373 0.096878 0.095118 -0.001273 63 -0.001717 0.767651 0.032306 -0.381891 -0.011350 0.469737 64 -0.017091 -0.110198 0.056213 0.055040 -0.029456 -0.073416 65 0.000252 0.168687 0.006769 -0.084345 -0.002240 0.103554 66 -0.000706 -0.030092 0.016795 0.121478 -0.008193 0.159032 67 -0.006980 0.002963 0.144141 -0.017155 -0.033701 -0.024264 68 -0.000094 -0.006677 0.007662 0.026986 -0.002230 0.035160 48 49 50 51 52 53 0 0.207273 0.007670 0.128090 0.034312 0.091885 0.120435 1 0.114594 -0.149288 -0.210021 -0.099416 0.060803 -0.008768 2 0.045281 0.000901 0.026917 0.006960 0.020175 0.025987 3 0.050224 -0.021211 -0.002448 0.066551 -0.095484 -0.149777 4 0.075677 0.073334 0.136858 0.128651 -0.135333 -0.049991 5 0.010931 -0.003998 -0.000041 0.014521 -0.021030 -0.031915 6 -0.027524 0.117458 0.003584 -0.133591 -0.001715 -0.216544 7 -0.204769 -0.017158 0.038819 0.018580 -0.027882 0.029771 8 -0.005336 0.026183 0.001247 -0.029656 -0.000185 -0.048197 9 -0.169896 0.046732 -0.175806 0.065341 -0.074103 0.114118 10 0.164909 0.142995 -0.160203 0.090323 0.084994 -0.022297 11 -0.038507 0.011286 -0.040768 0.015180 -0.016748 0.026189 12 -0.017575 -0.040191 0.039164 0.029393 0.058480 -0.129853 13 0.084060 -0.065962 0.123727 -0.145473 -0.159021 0.086572 14 -0.003347 -0.009723 0.009575 0.006239 0.012570 -0.029855 15 0.106362 -0.154786 -0.087323 0.023255 0.038499 0.111027 16 -0.007419 0.059126 0.077931 -0.019135 0.067885 0.049428 17 0.022833 -0.033145 -0.018653 0.005093 0.008603 0.024201 18 -0.100803 0.012630 -0.026130 0.046659 -0.142700 -0.137961 19 0.022132 0.006222 0.078476 0.146691 -0.173762 -0.061270 20 -0.021658 0.002644 -0.005634 0.010299 -0.031126 -0.029822 21 -0.031441 0.083930 0.100906 -0.035631 0.092741 0.047250 22 0.011240 -0.128652 -0.206382 -0.080383 0.023698 -0.051711 23 -0.006777 0.017850 0.021377 -0.007817 0.019959 0.009922 24 0.028761 -0.043179 -0.063787 -0.005690 -0.015747 0.116247 25 -0.094710 0.055157 0.038762 -0.047403 0.072901 0.059307 26 0.006168 -0.009039 -0.013520 -0.001086 -0.003420 0.024705 27 -0.102618 -0.165201 0.103372 0.023430 -0.021700 0.094877 28 0.021188 -0.013834 0.051326 0.010581 0.078192 -0.077094 29 -0.023531 -0.038100 0.023817 0.005602 -0.004786 0.021690 30 0.100378 0.010110 0.046738 0.005312 0.094306 -0.114206 31 -0.004884 -0.009669 0.060229 -0.154995 -0.209918 0.093153 32 0.023327 0.002312 0.011043 0.000843 0.021312 -0.026300 33 0.029493 0.115728 -0.150741 -0.008730 -0.083876 0.056383 34 0.004787 0.102124 -0.165351 0.090954 0.048068 0.037457 35 0.006538 0.027051 -0.035330 -0.001922 -0.019336 0.013381 36 -0.045968 -0.056388 0.071246 0.004570 0.032226 0.097509 37 -0.080521 -0.041417 0.020993 0.046938 0.067565 -0.088631 38 -0.010714 -0.013179 0.016435 0.001386 0.007774 0.022187 39 0.346365 0.246486 0.090079 -0.312191 -0.131066 -0.157633 40 -0.064537 -0.106488 0.068605 0.086748 0.119248 -0.035607 41 0.079149 0.055358 0.021978 -0.072397 -0.029130 -0.037044 42 0.180517 0.139068 -0.010716 -0.168070 -0.142162 -0.018490 43 -0.210304 -0.383510 0.262105 0.319511 0.477398 -0.231620 44 0.040642 0.031691 -0.002488 -0.038480 -0.032450 -0.004743 45 0.062527 -0.236074 0.305506 -0.072204 0.071912 -0.221034 46 0.026210 -0.312520 0.357754 0.039172 0.254609 -0.286224 47 0.014520 -0.055612 0.071920 -0.016273 0.017641 -0.051928 48 0.308655 -0.088023 0.179815 -0.193062 -0.138087 -0.213766 49 -0.172735 -0.044027 0.005579 0.102418 0.126116 -0.032044 50 0.071066 -0.020251 0.041519 -0.044700 -0.031696 -0.048959 51 -0.373787 -0.070139 -0.181989 -0.210585 0.170892 -0.191579 52 -0.083034 0.066372 0.054543 -0.045641 0.080857 0.092343 53 -0.082489 -0.015350 -0.040297 -0.044822 0.037514 -0.039659 54 -0.225624 0.232637 0.068651 -0.250183 0.262213 0.049950 55 -0.142030 0.324036 0.236572 -0.267661 0.413455 0.238318 56 -0.048068 0.049480 0.014476 -0.054575 0.057404 0.011122 57 -0.068833 -0.143570 -0.204884 -0.073521 0.000766 -0.138023 58 0.062631 0.363849 0.430811 -0.032963 0.257492 0.344759 59 -0.013834 -0.029224 -0.042045 -0.016719 0.000682 -0.028259 60 -0.345816 0.261148 -0.080019 -0.321031 0.158657 -0.136948 61 0.036732 0.032989 0.091394 0.001161 0.076524 0.081007 62 -0.074160 0.057267 -0.016098 -0.069623 0.033946 -0.030015 63 -0.047177 0.056159 0.013739 0.477642 -0.007649 0.443641 64 -0.225170 -0.008018 0.023087 -0.069140 -0.026981 -0.065303 65 -0.009591 0.012124 0.002495 0.106955 -0.002070 0.099294 66 -0.009737 0.040029 -0.001491 -0.015706 0.004945 0.029651 67 -0.031137 -0.005502 -0.010214 0.002159 0.039441 -0.003597 68 -0.002475 0.008846 -0.000588 -0.003459 0.001418 0.006570 54 55 56 57 58 59 0 -0.250911 0.163534 -0.150422 -0.094750 -0.055879 -0.182659 1 -0.170140 0.066047 0.091233 0.203885 0.158095 -0.073333 2 -0.054776 0.035672 -0.032045 -0.019760 -0.011513 -0.039934 3 -0.115905 0.157035 0.080239 -0.119819 0.126612 0.275595 4 0.167011 -0.030708 -0.006831 -0.235931 -0.097759 0.161656 5 -0.023433 0.032879 0.017038 -0.026304 0.025954 0.059505 6 0.296131 -0.015073 0.068391 0.126355 -0.068608 0.005266 7 -0.042963 -0.104021 -0.009725 -0.045447 -0.056611 0.039005 8 0.065862 -0.003159 0.015232 0.028017 -0.015433 0.001360 9 -0.196960 -0.138380 -0.169762 -0.032795 0.176771 0.155207 10 0.235883 0.108113 -0.045781 -0.021056 0.223766 -0.121508 11 -0.044672 -0.031414 -0.039291 -0.007608 0.041292 0.035120 12 -0.157470 -0.154917 0.080636 -0.138046 -0.058552 -0.220957 13 -0.129362 0.013097 -0.016717 0.137286 -0.241630 0.232113 14 -0.037249 -0.036057 0.018462 -0.031666 -0.014819 -0.049613 15 0.157639 -0.217382 0.227432 -0.015434 0.107804 0.213277 16 0.019870 0.003420 -0.028958 -0.128817 -0.048207 0.041762 17 0.033939 -0.046753 0.048775 -0.003400 0.023106 0.045797 18 -0.053760 0.089968 -0.111320 0.114818 -0.038375 -0.138761 19 -0.068627 -0.012498 0.050739 0.291058 0.089751 -0.140579 20 -0.011642 0.019259 -0.023959 0.025166 -0.008176 -0.030045 21 -0.084768 0.020207 0.136515 0.011832 0.116577 0.075720 22 0.083082 0.059095 -0.184685 -0.270695 -0.170968 0.059131 23 -0.018064 0.004472 0.029221 0.001989 0.024895 0.016500 24 0.184024 -0.181527 -0.214250 0.107198 -0.214182 -0.262043 25 -0.031935 -0.038279 0.064383 0.129051 0.060981 -0.059809 26 0.039133 -0.038652 -0.045413 0.022959 -0.045445 -0.055727 27 0.148546 0.208067 0.226417 -0.066575 -0.093797 -0.191781 28 -0.064232 -0.056553 -0.035521 0.075766 -0.110649 0.099080 29 0.034210 0.047866 0.052299 -0.015165 -0.021991 -0.044024 30 -0.034845 -0.088511 -0.120359 0.063971 0.015386 0.094847 31 0.081352 0.011554 -0.017804 -0.160201 0.293796 -0.173371 32 -0.007804 -0.020564 -0.028020 0.014386 0.004478 0.021579 33 -0.103163 -0.003406 0.180197 -0.051260 -0.170662 -0.055649 34 -0.055439 0.062740 0.139588 0.084800 -0.289539 0.078768 35 -0.024022 -0.000397 0.041978 -0.011625 -0.040150 -0.012752 36 0.186843 0.160373 -0.224291 0.199978 0.095858 0.233925 37 -0.021626 -0.085755 -0.001435 -0.106485 0.119089 -0.130577 38 0.043187 0.036735 -0.051753 0.045811 0.022409 0.053651 39 -0.326947 -0.374198 -0.308164 0.062895 0.104777 0.220966 40 0.045661 0.067961 0.072786 0.056903 -0.163410 0.013130 41 -0.075176 -0.085898 -0.071345 0.014901 0.023772 0.051072 42 -0.012863 -0.107398 -0.105417 -0.069087 0.212538 -0.025813 43 0.007426 0.011290 -0.099786 0.212406 -0.224141 0.181765 44 -0.003585 -0.024854 -0.023841 -0.016099 0.048621 -0.006188 45 -0.032747 -0.208962 -0.145814 -0.128563 0.276272 -0.113033 46 0.039283 -0.155940 -0.234294 0.015570 0.207639 0.028839 47 -0.008133 -0.048608 -0.034721 -0.029359 0.064329 -0.025987 48 -0.305472 -0.300875 0.201086 -0.260788 -0.026958 -0.270289 49 0.086192 0.008459 -0.111082 -0.006875 0.159869 -0.032201 50 -0.070159 -0.069059 0.045446 -0.059590 -0.005658 -0.061294 51 -0.310261 0.295290 0.219752 -0.119761 0.240372 0.252043 52 0.001676 -0.077544 0.051137 0.154894 0.038557 -0.106326 53 -0.066058 0.062619 0.046088 -0.024647 0.050639 0.052444 54 -0.011932 0.105030 -0.073639 -0.266485 -0.083763 0.074022 55 -0.001710 -0.023047 0.127781 -0.235748 0.038918 0.171536 56 -0.002046 0.022716 -0.016106 -0.059043 -0.018467 0.016811 57 -0.040328 0.162213 -0.078320 -0.230448 -0.043935 0.116049 58 -0.030839 -0.211852 0.264752 0.200044 0.171557 -0.001008 59 -0.009070 0.034440 -0.017033 -0.049068 -0.009121 0.024499 60 -0.323067 0.380324 -0.316825 -0.064801 -0.134417 -0.214626 61 0.046952 -0.040435 0.016773 -0.138827 -0.030985 0.075745 62 -0.070933 0.082844 -0.068946 -0.014675 -0.029365 -0.046382 63 -0.081955 -0.014948 -0.204503 -0.243661 0.101916 0.004713 64 0.011408 -0.113173 0.029251 0.010258 -0.075194 0.039855 65 -0.017763 -0.002968 -0.044686 -0.054456 0.023305 0.001211 66 0.109543 0.004012 0.044075 0.004027 0.005080 -0.004267 67 -0.015139 0.036477 -0.006256 0.018199 0.044729 -0.032658 68 0.024347 0.001898 0.009771 0.001282 0.002228 -0.001453 60 61 62 63 64 65 0 0.000509 -0.001822 0.002564 -0.002600 -0.000196 -0.000582 1 -0.000071 0.000107 -0.000431 0.000444 0.000348 0.000712 2 0.000108 -0.000411 0.000550 -0.000571 -0.000042 -0.000122 3 -0.000307 0.000211 0.000495 -0.000646 -0.000180 0.003414 4 0.000172 -0.000231 0.000910 0.000700 0.000290 0.000511 5 -0.000058 0.000058 0.000105 -0.000154 -0.000041 0.000727 6 -0.002187 0.001350 -0.011078 -0.000416 -0.002042 -0.000546 7 -0.011546 0.012591 -0.081245 -0.006527 -0.012812 -0.001356 8 -0.000513 0.000329 -0.002639 -0.000104 -0.000481 -0.000123 9 -0.001679 0.001112 -0.002522 -0.001052 0.002209 0.000074 10 0.000329 -0.000250 0.000229 0.000369 -0.000060 -0.000224 11 -0.000403 0.000256 -0.000588 -0.000241 0.000504 0.000018 12 -0.000008 -0.000437 -0.000191 -0.000219 0.000793 0.000725 13 0.000120 -0.000116 0.001002 -0.000136 0.000551 -0.000325 14 0.000007 -0.000100 -0.000043 -0.000052 0.000190 0.000162 15 -0.000514 -0.002053 0.000767 -0.005290 -0.001618 -0.003206 16 -0.010322 -0.049096 0.002398 -0.063335 -0.017919 -0.019279 17 -0.000148 -0.000602 0.000175 -0.001320 -0.000401 -0.000740 18 -0.011676 -0.047934 -0.010762 0.031103 0.008040 0.026533 19 0.008852 0.036259 0.007628 -0.019191 -0.004730 -0.018593 20 -0.002531 -0.010383 -0.002329 0.006724 0.001739 0.005736 21 0.004023 0.015768 0.004099 -0.028903 -0.008546 0.020904 22 0.001758 0.006766 0.001461 -0.013102 -0.003939 0.014442 23 0.000884 0.003459 0.000895 -0.006320 -0.001871 0.004581 24 0.000128 0.000100 -0.000371 0.001991 0.000587 -0.005025 25 -0.002314 -0.006617 -0.002147 0.020348 0.005474 -0.067996 26 0.000026 0.000006 -0.000079 0.000461 0.000131 -0.001142 27 0.011613 -0.002697 -0.000740 0.003385 -0.011051 0.000402 28 0.051307 -0.011275 -0.000372 0.017587 -0.059835 0.005821 29 0.002854 -0.000666 -0.000173 0.000837 -0.002744 0.000112 30 -0.052959 0.011073 0.015971 0.011656 -0.037939 0.010369 31 -0.020796 0.004292 0.005779 0.003553 -0.011060 0.003537 32 -0.012467 0.002603 0.003757 0.002735 -0.008901 0.002435 33 0.011870 -0.002495 -0.004230 -0.006885 0.024573 0.005257 34 -0.009712 0.001989 0.003075 0.005724 -0.020772 -0.006392 35 0.002752 -0.000574 -0.000981 -0.001592 0.005677 0.001215 36 0.001825 -0.000116 -0.000316 -0.000995 0.003444 0.004536 37 0.005546 -0.000660 -0.002408 -0.005553 0.019655 0.022441 38 0.000431 -0.000022 -0.000084 -0.000237 0.000840 0.001097 39 -0.125808 0.027393 0.005373 -0.040011 0.136983 -0.012232 40 -0.615297 0.135291 0.009874 -0.198901 0.674877 -0.062818 41 -0.031018 0.006749 0.001308 -0.009923 0.033912 -0.003035 42 0.635716 -0.132580 -0.181448 -0.129383 0.420650 -0.112665 43 0.233050 -0.048556 -0.066453 -0.046290 0.149910 -0.040891 44 0.149436 -0.031168 -0.042626 -0.030396 0.098764 -0.026469 45 -0.148628 0.030100 0.048476 0.081218 -0.288522 -0.070851 46 0.135370 -0.027424 -0.043616 -0.073757 0.262524 0.066652 47 -0.034350 0.006961 0.011218 0.018780 -0.066703 -0.016381 48 -0.016747 0.001980 0.006561 0.014755 -0.052297 -0.058290 49 -0.072562 0.009343 0.026362 0.065890 -0.234050 -0.259189 50 -0.004009 0.000461 0.001545 0.003552 -0.012551 -0.014071 51 0.000999 0.003654 0.000555 -0.012014 -0.003379 0.038170 52 0.028238 0.084038 0.023796 -0.245191 -0.066651 0.789550 53 0.000262 0.000930 0.000189 -0.002957 -0.000881 0.009169 54 0.140210 0.576850 0.120000 -0.335011 -0.085833 -0.287627 55 -0.101945 -0.419399 -0.087242 0.238339 0.060709 0.207289 56 0.030360 0.124927 0.025982 -0.072577 -0.018590 -0.062257 57 -0.051898 -0.199615 -0.047884 0.344470 0.100695 -0.263646 58 -0.025658 -0.098573 -0.023371 0.170386 0.049807 -0.135585 59 -0.011387 -0.043719 -0.010508 0.075470 0.022044 -0.057730 60 0.007820 0.039323 -0.005303 0.050151 0.013752 0.016297 61 0.124731 0.587342 -0.024212 0.719687 0.203802 0.215691 62 0.002103 0.010422 -0.001213 0.012996 0.003590 0.004130 63 0.020719 -0.018671 0.129461 0.013240 0.018942 0.002273 64 0.135694 -0.146450 0.950655 0.075210 0.150210 0.015163 65 0.005007 -0.004523 0.031289 0.003196 0.004565 0.000573 66 0.000419 0.000282 -0.000035 -0.000054 0.000018 -0.000024 67 -0.000024 -0.000078 -0.000109 -0.000059 -0.000143 -0.000067 68 0.000096 0.000065 -0.000006 -0.000008 0.000010 -0.000014 66 67 68 0 0.000571 -0.000294 0.000145 1 -0.000285 -0.000114 0.000139 2 0.000124 -0.000077 0.000038 3 -0.001618 -0.002992 0.000585 4 -0.000269 -0.000579 -0.000177 5 -0.000350 -0.000621 0.000112 6 0.000248 -0.000188 -0.000148 7 0.003197 -0.001464 -0.001132 8 0.000060 -0.000046 -0.000032 9 -0.000887 -0.000012 0.000266 10 -0.000505 0.000103 -0.000226 11 -0.000197 -0.000002 0.000065 12 0.003433 0.000270 0.002739 13 -0.001573 -0.000441 -0.001263 14 0.000775 0.000058 0.000623 15 0.000909 -0.002350 0.000280 16 0.007030 -0.010351 0.001507 17 0.000212 -0.000537 0.000061 18 -0.008422 0.020365 -0.003138 19 0.006004 -0.017953 0.002796 20 -0.001817 0.004401 -0.000673 21 -0.006941 0.063732 -0.010451 22 -0.004840 0.031763 -0.005205 23 -0.001520 0.013939 -0.002282 24 0.001782 0.000163 -0.000091 25 0.022770 0.042863 -0.007062 26 0.000402 0.000068 -0.000029 27 0.002042 -0.000073 -0.000503 28 0.018548 -0.002102 -0.010522 29 0.000533 -0.000021 -0.000154 30 0.029148 -0.004272 -0.024430 31 0.010171 -0.001984 -0.011698 32 0.006843 -0.001002 -0.005743 33 0.015727 -0.008527 -0.053226 34 -0.019266 0.007853 0.048836 35 0.003637 -0.001976 -0.012269 36 0.013435 0.001843 0.010965 37 0.067835 0.006545 0.040016 38 0.003263 0.000449 0.002626 39 -0.040036 0.004074 0.020158 40 -0.202225 0.022041 0.109299 41 -0.009957 0.000981 0.004997 42 -0.318278 0.045808 0.261609 43 -0.115314 0.017222 0.098255 44 -0.074792 0.010756 0.061442 45 -0.211146 0.095209 0.592966 46 0.198602 -0.087333 -0.543616 47 -0.048814 0.021990 0.136997 48 -0.175260 -0.016924 -0.102517 49 -0.781251 -0.072110 -0.441126 50 -0.042317 -0.004111 -0.024834 51 -0.012940 -0.019246 0.003356 52 -0.263879 -0.468253 0.077479 53 -0.003140 -0.004661 0.000735 54 0.092032 -0.225251 0.034719 55 -0.066232 0.166290 -0.025580 56 0.019926 -0.048731 0.007520 57 0.086882 -0.709687 0.116379 58 0.044715 -0.353482 0.058051 59 0.019032 -0.155278 0.025503 60 -0.005693 0.009859 -0.001380 61 -0.078542 0.112091 -0.016146 62 -0.001437 0.002464 -0.000313 63 -0.004611 0.003025 0.000989 64 -0.034412 0.017315 0.013531 65 -0.001106 0.000710 0.000228 66 0.000006 0.000433 -0.000549 67 0.000121 0.000070 0.000156 68 0.000001 0.000096 -0.000118 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 51.45 0.949149 ( -0.311218 0.035855 0.922500) 7: 115.49 0.027290 ( 0.138370 -0.037145 0.082246) 8: 226.44 0.952203 ( 0.224780 -0.250324 -0.915978) 9: 238.00 1.602874 ( -0.261758 -1.231734 0.131098) 10: 275.02 0.021830 ( 0.106289 -0.098199 0.029824) 11: 294.80 0.047194 ( 0.166243 -0.098902 -0.098870) 12: 398.48 0.135652 ( -0.187515 -0.313359 -0.047920) 13: 419.92 2.613347 ( 1.564534 -0.218904 0.343016) 14: 448.68 11.041452 ( -0.644714 -0.078483 3.258778) 15: 460.09 0.011786 ( 0.092398 0.049824 0.027688) 16: 534.23 2.191103 ( -1.443182 0.140685 -0.297551) 17: 571.14 0.006487 ( -0.017421 -0.056068 -0.055130) 18: 576.69 5.310955 ( -0.269089 -0.089091 2.287052) 19: 581.84 0.711186 ( 0.003761 -0.834074 -0.124472) 20: 613.80 3.025934 ( 1.699089 -0.122293 0.352245) 21: 648.14 1.657028 ( 0.050882 -0.014373 1.286170) 22: 667.86 1.707249 ( 0.175663 1.283820 0.167921) 23: 695.77 1.650380 ( -0.238172 0.004542 1.262392) 24: 699.44 127.467637 ( -2.585842 -0.146784 10.989063) 25: 729.30 0.004994 ( 0.020191 -0.047981 -0.047797) 26: 740.29 1.747318 ( -0.122744 -1.304403 -0.175458) 27: 746.48 5.186683 ( 0.562807 0.047846 -2.206273) 28: 819.60 0.198186 ( -0.073619 0.079100 0.431868) 29: 823.47 14.768080 ( 1.054174 0.005128 -3.695507) 30: 840.93 32.597176 ( 5.544664 -0.564342 1.239110) 31: 876.01 17.667498 ( -0.847959 -0.279096 4.107380) 32: 877.32 4.188671 ( -0.894726 -0.249571 1.823692) 33: 878.76 9.454288 ( -0.467435 -2.971405 -0.637608) 34: 892.16 30.889268 ( -5.350222 0.904108 -1.202905) 35: 932.73 0.090128 ( 0.176076 -0.054098 -0.237063) 36: 934.21 0.245851 ( -0.050542 -0.072113 0.487951) 37: 1044.45 42.008936 ( 6.291582 -0.472232 1.483891) 38: 1047.23 6.220514 ( 0.626965 -2.406664 0.188144) 39: 1086.75 0.205286 ( -0.382549 -0.233496 -0.066502) 40: 1105.24 15.817374 ( -0.565279 -3.934385 -0.135819) 41: 1131.84 0.440430 ( -0.639376 0.140082 -0.109567) 42: 1138.32 6.304334 ( 0.425928 2.473595 0.065174) 43: 1186.49 31.089129 ( -5.331646 0.893652 -1.365309) 44: 1199.99 0.399961 ( -0.055818 -0.608101 -0.164496) 45: 1228.21 30.324280 ( -5.349772 0.620936 -1.148326) 46: 1270.38 0.065957 ( 0.219460 -0.131380 0.023090) 47: 1281.44 135.191485 (-11.242877 1.616331 -2.485291) 48: 1286.53 1.088889 ( 0.338082 0.986509 0.037263) 49: 1377.10 145.962309 (-11.679086 1.711165 -2.575493) 50: 1421.96 21.476976 ( 0.357692 4.618882 0.122314) 51: 1441.10 0.194710 ( -0.382662 0.037725 -0.216464) 52: 1483.89 4.727881 ( -0.286186 -2.153390 -0.094283) 53: 1494.27 141.946245 ( 11.552020 -1.480402 2.511075) 54: 1527.09 907.609188 (-29.124032 4.132267 -6.505715) 55: 1544.87 7.821599 ( 0.648041 2.719932 0.060090) 56: 1576.32 444.114739 (-20.363664 2.977913 -4.535193) 57: 1618.35 4.853663 ( 2.036076 -0.738368 0.403570) 58: 1618.88 1.722853 ( -1.041027 -0.754837 -0.263322) 59: 1684.77 25.076380 ( -0.683900 -4.957359 -0.182360) 60: 3148.02 30.211084 ( -5.280361 0.935451 -1.205737) 61: 3148.09 10.325936 ( -3.123723 -0.283503 -0.698509) 62: 3155.80 8.994019 ( -0.071051 -2.997970 -0.033831) 63: 3166.59 20.717727 ( 1.745591 -4.185935 0.385475) 64: 3167.91 43.316554 ( -1.977778 -6.259961 -0.466734) 65: 3174.93 38.389211 ( 4.685491 -3.921999 1.026308) 66: 3175.96 47.186238 ( 3.326967 5.957054 0.794380) 67: 3195.44 31.312531 ( 4.993503 2.275793 1.094632) 68: 3195.66 51.318590 ( -6.344278 3.010589 -1.416009) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 63 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 181.21 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 51.45 E(vib) ... 0.52 freq. 115.49 E(vib) ... 0.44 freq. 226.44 E(vib) ... 0.33 freq. 238.00 E(vib) ... 0.32 freq. 275.02 E(vib) ... 0.28 freq. 294.80 E(vib) ... 0.27 freq. 398.48 E(vib) ... 0.20 freq. 419.92 E(vib) ... 0.18 freq. 448.68 E(vib) ... 0.17 freq. 460.09 E(vib) ... 0.16 freq. 534.23 E(vib) ... 0.13 freq. 571.14 E(vib) ... 0.11 freq. 576.69 E(vib) ... 0.11 freq. 581.84 E(vib) ... 0.11 freq. 613.80 E(vib) ... 0.10 freq. 648.14 E(vib) ... 0.08 freq. 667.86 E(vib) ... 0.08 freq. 695.77 E(vib) ... 0.07 freq. 699.44 E(vib) ... 0.07 freq. 729.30 E(vib) ... 0.06 freq. 740.29 E(vib) ... 0.06 freq. 746.48 E(vib) ... 0.06 freq. 819.60 E(vib) ... 0.05 freq. 823.47 E(vib) ... 0.05 freq. 840.93 E(vib) ... 0.04 freq. 876.01 E(vib) ... 0.04 freq. 877.32 E(vib) ... 0.04 freq. 878.76 E(vib) ... 0.04 freq. 892.16 E(vib) ... 0.03 freq. 932.73 E(vib) ... 0.03 freq. 934.21 E(vib) ... 0.03 freq. 1044.45 E(vib) ... 0.02 freq. 1047.23 E(vib) ... 0.02 freq. 1086.75 E(vib) ... 0.02 freq. 1105.24 E(vib) ... 0.02 freq. 1131.84 E(vib) ... 0.01 freq. 1138.32 E(vib) ... 0.01 freq. 1186.49 E(vib) ... 0.01 freq. 1199.99 E(vib) ... 0.01 freq. 1228.21 E(vib) ... 0.01 freq. 1270.38 E(vib) ... 0.01 freq. 1281.44 E(vib) ... 0.01 freq. 1286.53 E(vib) ... 0.01 freq. 1377.10 E(vib) ... 0.01 freq. 1421.96 E(vib) ... 0.00 freq. 1441.10 E(vib) ... 0.00 freq. 1483.89 E(vib) ... 0.00 freq. 1494.27 E(vib) ... 0.00 freq. 1527.09 E(vib) ... 0.00 freq. 1544.87 E(vib) ... 0.00 freq. 1576.32 E(vib) ... 0.00 freq. 1618.35 E(vib) ... 0.00 freq. 1618.88 E(vib) ... 0.00 freq. 1684.77 E(vib) ... 0.00 freq. 3148.02 E(vib) ... 0.00 freq. 3148.09 E(vib) ... 0.00 freq. 3155.80 E(vib) ... 0.00 freq. 3166.59 E(vib) ... 0.00 freq. 3167.91 E(vib) ... 0.00 freq. 3174.93 E(vib) ... 0.00 freq. 3175.96 E(vib) ... 0.00 freq. 3195.44 E(vib) ... 0.00 freq. 3195.66 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -574.45597659 Eh Zero point energy ... 0.17754311 Eh 111.41 kcal/mol Thermal vibrational correction ... 0.00705079 Eh 4.42 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -574.26855015 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.00988333 Eh 6.20 kcal/mol Non-thermal (ZPE) correction 0.17754311 Eh 111.41 kcal/mol ----------------------------------------------------------------------- Total correction 0.18742644 Eh 117.61 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -574.26855015 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -574.26760594 Eh Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.01118366 Eh 7.02 kcal/mol Rotational entropy ... 0.01374840 Eh 8.63 kcal/mol Translational entropy ... 0.01971323 Eh 12.37 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.04464529 Eh 28.02 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet correctly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 1410993.3333059 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 1410993.3333 T*S(rot)= 9.28 kcal/mol T*S(tot)= 28.67 kcal/mol sn= 2 qrot/sn= 705496.6667 T*S(rot)= 8.87 kcal/mol T*S(tot)= 28.26 kcal/mol sn= 3 qrot/sn= 470331.1111 T*S(rot)= 8.63 kcal/mol T*S(tot)= 28.02 kcal/mol sn= 4 qrot/sn= 352748.3333 T*S(rot)= 8.46 kcal/mol T*S(tot)= 27.84 kcal/mol sn= 5 qrot/sn= 282198.6667 T*S(rot)= 8.32 kcal/mol T*S(tot)= 27.71 kcal/mol sn= 6 qrot/sn= 235165.5556 T*S(rot)= 8.22 kcal/mol T*S(tot)= 27.60 kcal/mol sn= 7 qrot/sn= 201570.4762 T*S(rot)= 8.13 kcal/mol T*S(tot)= 27.51 kcal/mol sn= 8 qrot/sn= 176374.1667 T*S(rot)= 8.05 kcal/mol T*S(tot)= 27.43 kcal/mol sn= 9 qrot/sn= 156777.0370 T*S(rot)= 7.98 kcal/mol T*S(tot)= 27.36 kcal/mol sn=10 qrot/sn= 141099.3333 T*S(rot)= 7.91 kcal/mol T*S(tot)= 27.30 kcal/mol sn=11 qrot/sn= 128272.1212 T*S(rot)= 7.86 kcal/mol T*S(tot)= 27.25 kcal/mol sn=12 qrot/sn= 117582.7778 T*S(rot)= 7.81 kcal/mol T*S(tot)= 27.19 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -574.26760594 Eh Total entropy correction ... -0.04464529 Eh -28.02 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -574.31225123 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.14372536 Eh 90.19 kcal/mol Total Time for Numerical Frequencies : 1338.747 sec Time for Reference State(s) : 11.495 sec Time for Displacements : 1319.299 sec Timings for individual modules: Sum of individual times ... 52.733 sec (= 0.879 min) GTO integral calculation ... 7.864 sec (= 0.131 min) 14.9 % SCF iterations ... 31.285 sec (= 0.521 min) 59.3 % SCF Gradient evaluation ... 13.584 sec (= 0.226 min) 25.8 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 23 minutes 7 seconds 483 msec