***************** * 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 = Phfluorenecation.inp | 1> # Phfluorene cation | 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 2 | 14> C -2.88533884379945 1.28959950491620 0.29033350514963 | 15> C -2.35815887683654 0.05432313251970 -0.19947521331399 | 16> C -1.80034099231753 2.09908876589941 0.94515553871670 newGTO "def2-TZVPP" end | 17> C -0.59526722971023 1.22279025436590 0.74511950075420 | 18> C -0.96360373361135 0.01408584415728 0.07669040950172 | 19> C -4.22479004702750 1.58554841280692 0.13565884128160 | 20> C -5.04094892155287 0.63903157263708 -0.48787342227335 | 21> C -4.52781299861015 -0.58731173930908 -0.96880808654895 | 22> C -3.19152292759546 -0.89118040037054 -0.83242755267200 | 23> C 0.71639191742544 1.44176969751563 1.11538256076456 | 24> C 1.65542702894498 0.44631237081496 0.83565684970132 | 25> C 1.29772961264644 -0.75248398324760 0.17761626950681 | 26> C -0.00518760737023 -0.98120849591248 -0.20570006188577 | 27> C -1.65224409593647 3.48302478989627 0.37137435763101 | 28> H -2.01145686320276 2.18354640326026 2.01830522073981 | 29> C -1.83792806925098 4.61133395443995 1.17318672613340 | 30> C -1.70547783788809 5.88575719026523 0.63166800349057 | 31> C -1.38394839184688 6.04404220506734 -0.71690432437897 | 32> C -1.19692791889152 4.92272733450194 -1.52298058749175 | 33> C -1.33126987602616 3.64925010013497 -0.98396298902698 | 34> H -2.08855562490372 4.49001548175855 2.22970860230530 | 35> H -1.85337677091264 6.76303973458237 1.26541223289421 | 36> H -1.27850375266051 7.04582847058311 -1.13967428264043 | 37> H -0.94342450342816 5.04274659858486 -2.57860449059307 | 38> H -1.18362066987913 2.77538721027457 -1.62281293032947 | 39> H 1.01812064771890 2.36044730918412 1.62139169425093 | 40> H 2.69530689273064 0.59227252092023 1.13777280956802 | 41> H 2.06794425058997 -1.49895756813007 -0.02607545979649 | 42> H -0.28758604415892 -1.90202951933778 -0.71865088542945 | 43> H -2.78743030756962 -1.83286047364514 -1.20744123924153 | 44> H -6.10773079042899 0.84593479946715 -0.60376834044776 | 45> H -5.20456422845500 -1.29459482962053 -1.45210869715227 | 46> H -4.64392242618550 2.52619335101923 0.49683544083246 | 47> * | 48> | 49> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.885339 1.289600 0.290334 C -2.358159 0.054323 -0.199475 C -1.800341 2.099089 0.945156 C -0.595267 1.222790 0.745120 C -0.963604 0.014086 0.076690 C -4.224790 1.585548 0.135659 C -5.040949 0.639032 -0.487873 C -4.527813 -0.587312 -0.968808 C -3.191523 -0.891180 -0.832428 C 0.716392 1.441770 1.115383 C 1.655427 0.446312 0.835657 C 1.297730 -0.752484 0.177616 C -0.005188 -0.981208 -0.205700 C -1.652244 3.483025 0.371374 H -2.011457 2.183546 2.018305 C -1.837928 4.611334 1.173187 C -1.705478 5.885757 0.631668 C -1.383948 6.044042 -0.716904 C -1.196928 4.922727 -1.522981 C -1.331270 3.649250 -0.983963 H -2.088556 4.490015 2.229709 H -1.853377 6.763040 1.265412 H -1.278504 7.045828 -1.139674 H -0.943425 5.042747 -2.578604 H -1.183621 2.775387 -1.622813 H 1.018121 2.360447 1.621392 H 2.695307 0.592273 1.137773 H 2.067944 -1.498958 -0.026075 H -0.287586 -1.902030 -0.718651 H -2.787430 -1.832860 -1.207441 H -6.107731 0.845935 -0.603768 H -5.204564 -1.294595 -1.452109 H -4.643922 2.526193 0.496835 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -5.452500 2.436990 0.548651 1 C 6.0000 0 12.011 -4.456274 0.102656 -0.376954 2 C 6.0000 0 12.011 -3.402151 3.966703 1.786085 3 C 6.0000 0 12.011 -1.124892 2.310739 1.408072 4 C 6.0000 0 12.011 -1.820947 0.026618 0.144924 5 C 6.0000 0 12.011 -7.983696 2.996252 0.256358 6 C 6.0000 0 12.011 -9.526013 1.207595 -0.921947 7 C 6.0000 0 12.011 -8.556327 -1.109858 -1.830782 8 C 6.0000 0 12.011 -6.031104 -1.684087 -1.573060 9 C 6.0000 0 12.011 1.353785 2.724550 2.107768 10 C 6.0000 0 12.011 3.128304 0.843408 1.579163 11 C 6.0000 0 12.011 2.452354 -1.421989 0.335646 12 C 6.0000 0 12.011 -0.009803 -1.854215 -0.388717 13 C 6.0000 0 12.011 -3.122289 6.581963 0.701796 14 H 1.0000 0 1.008 -3.801103 4.126305 3.814044 15 C 6.0000 0 12.011 -3.473181 8.714158 2.217002 16 C 6.0000 0 12.011 -3.222886 11.122469 1.193680 17 C 6.0000 0 12.011 -2.615283 11.421585 -1.354753 18 C 6.0000 0 12.011 -2.261866 9.302606 -2.878016 19 C 6.0000 0 12.011 -2.515735 6.896083 -1.859421 20 H 1.0000 0 1.008 -3.946798 8.484900 4.213539 21 H 1.0000 0 1.008 -3.502375 12.780293 2.391283 22 H 1.0000 0 1.008 -2.416022 13.314686 -2.153672 23 H 1.0000 0 1.008 -1.782814 9.529410 -4.872856 24 H 1.0000 0 1.008 -2.236719 5.244722 -3.066672 25 H 1.0000 0 1.008 1.923969 4.460599 3.063986 26 H 1.0000 0 1.008 5.093392 1.119233 2.150079 27 H 1.0000 0 1.008 3.907848 -2.832619 -0.049275 28 H 1.0000 0 1.008 -0.543459 -3.594315 -1.358053 29 H 1.0000 0 1.008 -5.267480 -3.463604 -2.281733 30 H 1.0000 0 1.008 -11.541938 1.598585 -1.140957 31 H 1.0000 0 1.008 -9.835201 -2.446430 -2.744088 32 H 1.0000 0 1.008 -8.775742 4.773814 0.938883 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.429594003363 0.00000000 0.00000000 C 1 2 0 1.503756994003 110.38135969 0.00000000 C 3 1 2 1.503368308541 101.92575386 1.58951047 C 2 1 3 1.422206222070 108.63320030 358.90627420 C 1 2 3 1.380449033305 120.30919801 180.46811345 C 6 1 2 1.396711108600 118.14637750 1.03788277 C 7 6 1 1.413691814177 121.84604179 359.26196584 C 8 7 6 1.377173542836 120.65825799 0.16500890 C 4 3 1 1.380397206747 129.30956085 178.85133249 C 10 4 3 1.396770812760 118.16671730 178.65313934 C 11 10 4 1.413533708591 121.83820531 0.78409924 C 12 11 10 1.377257998642 120.65061095 359.63118752 C 3 1 2 1.505468848234 113.56983592 124.62542319 H 3 1 2 1.096974586522 109.18295161 246.13189946 C 14 3 1 1.396589840656 120.71634398 119.22544372 C 16 14 3 1.391021270424 120.26633426 180.32911388 C 17 16 14 1.395379035989 120.13933452 359.90232785 C 18 17 16 1.393586250725 119.91181448 0.08359837 C 19 18 17 1.389363882988 120.00873999 0.03180978 H 16 14 3 1.092598196180 119.73281414 0.30591388 H 17 16 14 1.092305133768 119.80624172 179.93611235 H 18 17 16 1.092441637488 120.01832122 180.11904984 H 19 18 17 1.092250168323 120.11620151 180.10830638 H 20 19 18 1.092504409993 119.55269667 179.96243581 H 10 4 3 1.091354215659 121.37286987 359.21514010 H 11 10 4 1.092670375608 119.29038198 181.15712973 H 12 11 10 1.091761751490 119.22203021 179.56531858 H 13 12 11 1.091228107069 121.05011420 179.68043432 H 9 8 7 1.091186267819 121.04504771 180.42558767 H 7 6 1 1.092823925934 119.30503013 178.88857245 H 8 7 6 1.091705581714 119.18348008 180.18358053 H 6 1 2 1.091298944885 121.35694028 180.42389523 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.701541149052 0.00000000 0.00000000 C 1 2 0 2.841688890634 110.38135969 0.00000000 C 3 1 2 2.840954381558 101.92575386 1.58951047 C 2 1 3 2.687580265672 108.63320030 358.90627420 C 1 2 3 2.608670614783 120.30919801 180.46811345 C 6 1 2 2.639401483459 118.14637750 1.03788277 C 7 6 1 2.671490366561 121.84604179 359.26196584 C 8 7 6 2.602480834843 120.65825799 0.16500890 C 4 3 1 2.608572676782 129.30956085 178.85133249 C 10 4 3 2.639514307971 118.16671730 178.65313934 C 11 10 4 2.671191590303 121.83820531 0.78409924 C 12 11 10 2.602640433185 120.65061095 359.63118752 C 3 1 2 2.844923826312 113.56983592 124.62542319 H 3 1 2 2.072981544398 109.18295161 246.13189946 C 14 3 1 2.639172320256 120.71634398 119.22544372 C 16 14 3 2.628649247561 120.26633426 180.32911388 C 17 16 14 2.636884231034 120.13933452 359.90232785 C 18 17 16 2.633496357868 119.91181448 0.08359837 C 19 18 17 2.625517239209 120.00873999 0.03180978 H 16 14 3 2.064711365197 119.73281414 0.30591388 H 17 16 14 2.064157557498 119.80624172 179.93611235 H 18 17 16 2.064415512145 120.01832122 180.11904984 H 19 18 17 2.064053687860 120.11620151 180.10830638 H 20 19 18 2.064534134987 119.55269667 179.96243581 H 10 4 3 2.062360582696 121.37286987 359.21514010 H 11 10 4 2.064847764548 119.29038198 181.15712973 H 12 11 10 2.063130713806 119.22203021 179.56531858 H 13 12 11 2.062122271997 121.05011420 179.68043432 H 9 8 7 2.062043207273 121.04504771 180.42558767 H 7 6 1 2.065137932612 119.30503013 178.88857245 H 8 7 6 2.063024568314 119.18348008 180.18358053 H 6 1 2 2.062256136069 121.35694028 180.42389523 --------------------- BASIS SET INFORMATION --------------------- There are 3 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} 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 13C basis set group => 1 Atom 14H basis set group => 3 Atom 15C basis set group => 1 Atom 16C basis set group => 1 Atom 17C basis set group => 1 Atom 18C basis set group => 1 Atom 19C basis set group => 1 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 ************************************************************ * 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 ... 306 # of primitive gaussian functions ... 576 # of contracted shells ... 161 # of contracted basis functions ... 353 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 ( 0.004 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 .... Phfluorenecation Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 127 Basis Dimension Dim .... 353 Nuclear Repulsion ENuc .... 1276.3164679904 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 ... 2.327e-04 Time for diagonalization ... 0.047 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.048 sec Total time needed ... 0.096 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) ... 42580 ( 0.0 sec) # of grid points (after weights+screening) ... 38020 ( 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 ... 38020 Total number of batches ... 609 Average number of points per batch ... 62 Average number of grid points per atom ... 1152 Average number of shells per batch ... 110.17 (68.43%) Average number of basis functions per batch ... 242.00 (68.56%) Average number of large shells per batch ... 85.39 (77.51%) Average number of large basis fcns per batch ... 188.52 (77.90%) Maximum spatial batch extension ... 4.10, 6.62, 7.98 au Average spatial batch extension ... 0.07, 0.08, 0.08 au Time for grid setup = 0.218 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 = 127.988223930 EX = -88.746857668 EC = -4.292879544 EX+EC = -93.039737212 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 ( 0.7 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 -730.0238490442 0.000000000000 0.00856591 0.00017640 0.0988611 0.041566480 1 -730.0520756376 -0.028226593473 0.01427088 0.00019764 0.0886490 0.035043071 2 -730.0713067941 -0.019231156484 0.01774715 0.00028165 0.0703574 0.027854528 3 -730.0908522022 -0.019545408050 0.02513074 0.00042209 0.0411295 0.016915920 4 -730.1032240503 -0.012371848097 0.00213470 0.00005234 0.0037252 0.001116914 5 -730.1034455444 -0.000221494139 0.00209112 0.00004189 0.0039581 0.000739128 6 -730.1036378969 -0.000192352545 0.00133476 0.00002753 0.0034679 0.000620186 7 -730.1037585946 -0.000120697666 0.00170763 0.00003361 0.0028091 0.000546796 8 -730.1038444904 -0.000085895810 0.00238851 0.00005662 0.0020657 0.000621936 9 -730.1040028318 -0.000158341419 0.00102510 0.00002632 0.0013552 0.000304353 10 -730.1040367672 -0.000033935371 0.00126475 0.00002271 0.0010213 0.000299409 11 -730.1040572632 -0.000020495972 0.00038926 0.00000691 0.0004630 0.000175817 12 -730.1040606146 -0.000003351390 0.00032602 0.00000589 0.0003790 0.000121165 *** 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 13 -730.10406339 -0.0000027802 0.000265 0.000265 0.000365 0.000007 *** Restarting incremental Fock matrix formation *** 14 -730.10406544 -0.0000020433 0.000325 0.004875 0.000340 0.000007 15 -730.10406641 -0.0000009728 0.000181 0.002622 0.000218 0.000006 16 -730.10406737 -0.0000009625 0.000091 0.001447 0.000121 0.000003 17 -730.10406757 -0.0000001923 0.000086 0.000867 0.000093 0.000002 18 -730.10406771 -0.0000001429 0.000049 0.000617 0.000059 0.000001 19 -730.10406779 -0.0000000826 0.000019 0.000167 0.000033 0.000001 20 -730.10406780 -0.0000000116 0.000013 0.000203 0.000022 0.000000 21 -730.10406782 -0.0000000128 0.000005 0.000023 0.000010 0.000000 22 -730.10406781 0.0000000024 0.000007 0.000057 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 23 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) ... 165544 ( 0.0 sec) # of grid points (after weights+screening) ... 144746 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.5 sec Reduced shell lists constructed in 0.6 sec Total number of grid points ... 144746 Total number of batches ... 2278 Average number of points per batch ... 63 Average number of grid points per atom ... 4386 Average number of shells per batch ... 108.40 (67.33%) Average number of basis functions per batch ... 236.54 (67.01%) Average number of large shells per batch ... 82.52 (76.13%) Average number of large basis fcns per batch ... 180.81 (76.44%) Maximum spatial batch extension ... 3.73, 4.05, 5.58 au Average spatial batch extension ... 0.04, 0.05, 0.05 au Final grid set up in 0.8 sec Final integration ... done ( 1.0 sec) Change in XC energy ... 0.000151340 Integrated number of electrons ... 126.999877650 Previous integrated no of electrons ... 126.998027394 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -730.10391647 Eh -19867.13759 eV Components: Nuclear Repulsion : 1276.31646799 Eh 34730.33675 eV Electronic Energy : -2006.42038446 Eh -54597.47434 eV One Electron Energy: -3503.20280927 Eh -95326.99477 eV Two Electron Energy: 1496.78242480 Eh 40729.52043 eV Virial components: Potential Energy : -1453.65595162 Eh -39555.98943 eV Kinetic Energy : 723.55203514 Eh 19688.85184 eV Virial Ratio : 2.00905516 DFT components: N(Alpha) : 63.999938464713 electrons N(Beta) : 62.999939185323 electrons N(Total) : 126.999877650035 electrons E(X) : -89.336653863827 Eh E(C) : -5.029306110654 Eh E(XC) : -94.365959974481 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -9.7089e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9422e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 7.9119e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9615e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0981e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (Phfluorenecation.gbw) **** **** DENSITY FILE WAS UPDATED (Phfluorenecation.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (Phfluorenecation.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 : 0.756847 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.006847 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.225551 -278.2514 1 1.0000 -10.225255 -278.2433 2 1.0000 -10.225161 -278.2408 3 1.0000 -10.224963 -278.2354 4 1.0000 -10.215100 -277.9670 5 1.0000 -10.214771 -277.9580 6 1.0000 -10.207380 -277.7569 7 1.0000 -10.207251 -277.7534 8 1.0000 -10.203524 -277.6520 9 1.0000 -10.203515 -277.6518 10 1.0000 -10.202777 -277.6317 11 1.0000 -10.200477 -277.5691 12 1.0000 -10.200378 -277.5664 13 1.0000 -10.198711 -277.5210 14 1.0000 -10.180370 -277.0220 15 1.0000 -10.175470 -276.8886 16 1.0000 -10.174563 -276.8639 17 1.0000 -10.174119 -276.8518 18 1.0000 -10.170753 -276.7602 19 1.0000 -1.025994 -27.9187 20 1.0000 -0.971524 -26.4365 21 1.0000 -0.957972 -26.0677 22 1.0000 -0.927632 -25.2422 23 1.0000 -0.900003 -24.4903 24 1.0000 -0.869330 -23.6557 25 1.0000 -0.854986 -23.2653 26 1.0000 -0.839216 -22.8362 27 1.0000 -0.838874 -22.8269 28 1.0000 -0.802573 -21.8391 29 1.0000 -0.765040 -20.8178 30 1.0000 -0.726253 -19.7623 31 1.0000 -0.712064 -19.3763 32 1.0000 -0.705578 -19.1998 33 1.0000 -0.703000 -19.1296 34 1.0000 -0.684411 -18.6238 35 1.0000 -0.647188 -17.6109 36 1.0000 -0.623187 -16.9578 37 1.0000 -0.622565 -16.9408 38 1.0000 -0.614894 -16.7321 39 1.0000 -0.591359 -16.0917 40 1.0000 -0.575562 -15.6618 41 1.0000 -0.570075 -15.5125 42 1.0000 -0.564709 -15.3665 43 1.0000 -0.559246 -15.2179 44 1.0000 -0.553381 -15.0583 45 1.0000 -0.549115 -14.9422 46 1.0000 -0.545300 -14.8384 47 1.0000 -0.527227 -14.3466 48 1.0000 -0.522997 -14.2315 49 1.0000 -0.511142 -13.9089 50 1.0000 -0.505135 -13.7454 51 1.0000 -0.494008 -13.4426 52 1.0000 -0.490344 -13.3429 53 1.0000 -0.479402 -13.0452 54 1.0000 -0.476371 -12.9627 55 1.0000 -0.466808 -12.7025 56 1.0000 -0.453178 -12.3316 57 1.0000 -0.447037 -12.1645 58 1.0000 -0.438949 -11.9444 59 1.0000 -0.407555 -11.0901 60 1.0000 -0.396300 -10.7839 61 1.0000 -0.376849 -10.2546 62 1.0000 -0.372279 -10.1302 63 1.0000 -0.365314 -9.9407 64 0.0000 -0.215774 -5.8715 65 0.0000 -0.185723 -5.0538 66 0.0000 -0.168297 -4.5796 67 0.0000 -0.154568 -4.2060 68 0.0000 -0.146153 -3.9770 69 0.0000 -0.136064 -3.7025 70 0.0000 -0.070907 -1.9295 71 0.0000 -0.065213 -1.7745 72 0.0000 -0.063238 -1.7208 73 0.0000 -0.049026 -1.3341 74 0.0000 -0.044773 -1.2183 75 0.0000 -0.026257 -0.7145 76 0.0000 -0.020768 -0.5651 77 0.0000 -0.017472 -0.4754 78 0.0000 -0.008680 -0.2362 79 0.0000 -0.004900 -0.1333 80 0.0000 -0.000843 -0.0229 81 0.0000 0.000973 0.0265 82 0.0000 0.007621 0.2074 83 0.0000 0.011381 0.3097 84 0.0000 0.018035 0.4908 85 0.0000 0.040041 1.0896 86 0.0000 0.044093 1.1998 87 0.0000 0.052926 1.4402 88 0.0000 0.066796 1.8176 89 0.0000 0.082526 2.2457 90 0.0000 0.088881 2.4186 91 0.0000 0.089894 2.4461 92 0.0000 0.105247 2.8639 93 0.0000 0.119569 3.2536 94 0.0000 0.124825 3.3967 95 0.0000 0.130083 3.5397 96 0.0000 0.146675 3.9912 97 0.0000 0.148076 4.0294 98 0.0000 0.157038 4.2732 99 0.0000 0.168793 4.5931 100 0.0000 0.174376 4.7450 101 0.0000 0.183491 4.9930 102 0.0000 0.194064 5.2808 103 0.0000 0.196146 5.3374 104 0.0000 0.200757 5.4629 105 0.0000 0.205054 5.5798 106 0.0000 0.221732 6.0336 107 0.0000 0.222973 6.0674 108 0.0000 0.228167 6.2088 109 0.0000 0.240197 6.5361 110 0.0000 0.256544 6.9809 111 0.0000 0.262612 7.1460 112 0.0000 0.278033 7.5657 113 0.0000 0.293509 7.9868 114 0.0000 0.293974 7.9994 115 0.0000 0.296779 8.0758 116 0.0000 0.310459 8.4480 117 0.0000 0.316659 8.6167 118 0.0000 0.321265 8.7421 119 0.0000 0.324944 8.8422 120 0.0000 0.330966 9.0060 121 0.0000 0.332451 9.0465 122 0.0000 0.337316 9.1788 123 0.0000 0.341511 9.2930 124 0.0000 0.350110 9.5270 125 0.0000 0.358722 9.7613 126 0.0000 0.359857 9.7922 127 0.0000 0.370482 10.0813 128 0.0000 0.373747 10.1702 129 0.0000 0.384666 10.4673 130 0.0000 0.386918 10.5286 131 0.0000 0.409038 11.1305 132 0.0000 0.415652 11.3105 133 0.0000 0.421469 11.4687 134 0.0000 0.424580 11.5534 135 0.0000 0.433565 11.7979 136 0.0000 0.447171 12.1681 137 0.0000 0.449228 12.2241 138 0.0000 0.470873 12.8131 139 0.0000 0.475162 12.9298 140 0.0000 0.476369 12.9627 141 0.0000 0.491961 13.3869 142 0.0000 0.497165 13.5286 143 0.0000 0.498585 13.5672 144 0.0000 0.501693 13.6517 145 0.0000 0.503339 13.6965 146 0.0000 0.512375 13.9424 147 0.0000 0.513372 13.9696 148 0.0000 0.518015 14.0959 149 0.0000 0.522976 14.2309 150 0.0000 0.529675 14.4132 151 0.0000 0.530440 14.4340 152 0.0000 0.540940 14.7197 153 0.0000 0.546194 14.8627 154 0.0000 0.548265 14.9190 155 0.0000 0.558899 15.2084 156 0.0000 0.560909 15.2631 157 0.0000 0.566941 15.4272 158 0.0000 0.583886 15.8883 159 0.0000 0.585866 15.9422 160 0.0000 0.594710 16.1829 161 0.0000 0.597726 16.2649 162 0.0000 0.601276 16.3616 163 0.0000 0.609827 16.5942 164 0.0000 0.612986 16.6802 165 0.0000 0.618318 16.8253 166 0.0000 0.619725 16.8636 167 0.0000 0.640352 17.4249 168 0.0000 0.648169 17.6376 169 0.0000 0.658324 17.9139 170 0.0000 0.669798 18.2261 171 0.0000 0.675800 18.3895 172 0.0000 0.677230 18.4284 173 0.0000 0.706883 19.2353 174 0.0000 0.713649 19.4194 175 0.0000 0.745846 20.2955 176 0.0000 0.750207 20.4142 177 0.0000 0.757607 20.6155 178 0.0000 0.768350 20.9079 179 0.0000 0.771369 20.9900 180 0.0000 0.796301 21.6685 181 0.0000 0.799250 21.7487 182 0.0000 0.808703 22.0059 183 0.0000 0.855845 23.2887 184 0.0000 0.879357 23.9285 185 0.0000 0.904773 24.6201 186 0.0000 0.908260 24.7150 187 0.0000 0.930377 25.3168 188 0.0000 0.936846 25.4929 189 0.0000 0.943105 25.6632 190 0.0000 0.951562 25.8933 191 0.0000 1.004606 27.3367 192 0.0000 1.031232 28.0612 193 0.0000 1.033536 28.1239 194 0.0000 1.054083 28.6830 195 0.0000 1.056551 28.7502 196 0.0000 1.064309 28.9613 197 0.0000 1.069840 29.1118 198 0.0000 1.076709 29.2987 199 0.0000 1.085428 29.5360 200 0.0000 1.090755 29.6810 201 0.0000 1.099935 29.9307 202 0.0000 1.102845 30.0099 203 0.0000 1.116046 30.3691 204 0.0000 1.116328 30.3768 205 0.0000 1.129758 30.7423 206 0.0000 1.133987 30.8574 207 0.0000 1.150342 31.3024 208 0.0000 1.154263 31.4091 209 0.0000 1.173463 31.9316 210 0.0000 1.191982 32.4355 211 0.0000 1.193311 32.4716 212 0.0000 1.253945 34.1216 213 0.0000 1.262091 34.3432 214 0.0000 1.311247 35.6808 215 0.0000 1.334551 36.3150 216 0.0000 1.336808 36.3764 217 0.0000 1.368136 37.2289 218 0.0000 1.392070 37.8802 219 0.0000 1.407739 38.3065 220 0.0000 1.455859 39.6159 221 0.0000 1.465018 39.8652 222 0.0000 1.490854 40.5682 223 0.0000 1.515443 41.2373 224 0.0000 1.516293 41.2604 225 0.0000 1.520152 41.3654 226 0.0000 1.521774 41.4096 227 0.0000 1.525126 41.5008 228 0.0000 1.536247 41.8034 229 0.0000 1.548938 42.1487 230 0.0000 1.552557 42.2472 231 0.0000 1.553717 42.2788 232 0.0000 1.575344 42.8673 233 0.0000 1.577460 42.9249 234 0.0000 1.578342 42.9489 235 0.0000 1.591941 43.3189 236 0.0000 1.599266 43.5182 237 0.0000 1.601520 43.5796 238 0.0000 1.606799 43.7232 239 0.0000 1.611192 43.8428 240 0.0000 1.614672 43.9375 241 0.0000 1.617164 44.0053 242 0.0000 1.626766 44.2666 243 0.0000 1.634634 44.4807 244 0.0000 1.635395 44.5014 245 0.0000 1.661412 45.2093 246 0.0000 1.669638 45.4332 247 0.0000 1.694054 46.0975 248 0.0000 1.696942 46.1761 249 0.0000 1.722203 46.8635 250 0.0000 1.733327 47.1662 251 0.0000 1.746525 47.5254 252 0.0000 1.765263 48.0352 253 0.0000 1.768588 48.1257 254 0.0000 1.770485 48.1774 255 0.0000 1.778656 48.3997 256 0.0000 1.790266 48.7156 257 0.0000 1.797548 48.9138 258 0.0000 1.798026 48.9268 259 0.0000 1.802317 49.0435 260 0.0000 1.823502 49.6200 261 0.0000 1.837918 50.0123 262 0.0000 1.844056 50.1793 263 0.0000 1.849452 50.3262 264 0.0000 1.868941 50.8565 265 0.0000 1.876934 51.0740 266 0.0000 1.892915 51.5088 267 0.0000 1.894769 51.5593 268 0.0000 1.900737 51.7217 269 0.0000 1.927291 52.4442 270 0.0000 1.929188 52.4959 271 0.0000 1.933348 52.6091 272 0.0000 1.947524 52.9948 273 0.0000 1.960682 53.3529 274 0.0000 1.967899 53.5493 275 0.0000 1.970689 53.6252 276 0.0000 1.995864 54.3102 277 0.0000 2.000459 54.4352 278 0.0000 2.004222 54.5376 279 0.0000 2.024283 55.0835 280 0.0000 2.040185 55.5163 281 0.0000 2.046801 55.6963 282 0.0000 2.055218 55.9253 283 0.0000 2.073958 56.4353 284 0.0000 2.087137 56.7939 285 0.0000 2.100109 57.1469 286 0.0000 2.124262 57.8041 287 0.0000 2.129306 57.9414 288 0.0000 2.137358 58.1605 289 0.0000 2.146593 58.4118 290 0.0000 2.155231 58.6468 291 0.0000 2.178407 59.2775 292 0.0000 2.182833 59.3979 293 0.0000 2.201554 59.9073 294 0.0000 2.202342 59.9288 295 0.0000 2.208570 60.0983 296 0.0000 2.213990 60.2457 297 0.0000 2.268634 61.7327 298 0.0000 2.273954 61.8774 299 0.0000 2.287984 62.2592 300 0.0000 2.300695 62.6051 301 0.0000 2.312288 62.9206 302 0.0000 2.359607 64.2082 303 0.0000 2.380964 64.7893 304 0.0000 2.391469 65.0752 305 0.0000 2.413106 65.6640 306 0.0000 2.423999 65.9604 307 0.0000 2.440637 66.4131 308 0.0000 2.466032 67.1042 309 0.0000 2.469130 67.1885 310 0.0000 2.478764 67.4506 311 0.0000 2.484856 67.6164 312 0.0000 2.514455 68.4218 313 0.0000 2.518203 68.5238 314 0.0000 2.544671 69.2440 315 0.0000 2.551906 69.4409 316 0.0000 2.569176 69.9108 317 0.0000 2.570387 69.9438 318 0.0000 2.579444 70.1902 319 0.0000 2.580844 70.2283 320 0.0000 2.588353 70.4327 321 0.0000 2.634507 71.6886 322 0.0000 2.672735 72.7288 323 0.0000 2.678552 72.8871 324 0.0000 2.718240 73.9671 325 0.0000 2.733004 74.3688 326 0.0000 2.767452 75.3062 327 0.0000 2.791699 75.9660 328 0.0000 2.823568 76.8332 329 0.0000 2.838889 77.2501 330 0.0000 2.859682 77.8159 331 0.0000 2.886438 78.5440 332 0.0000 2.896929 78.8295 333 0.0000 2.946200 80.1702 334 0.0000 2.996794 81.5469 335 0.0000 3.016604 82.0860 336 0.0000 3.059130 83.2432 337 0.0000 3.070788 83.5604 338 0.0000 3.198538 87.0367 339 0.0000 3.200516 87.0905 340 0.0000 3.219587 87.6094 341 0.0000 3.246028 88.3289 342 0.0000 3.317209 90.2658 343 0.0000 3.379661 91.9652 344 0.0000 3.433163 93.4211 345 0.0000 3.463108 94.2360 346 0.0000 3.527705 95.9937 347 0.0000 3.573455 97.2387 348 0.0000 3.591264 97.7233 349 0.0000 3.640990 99.0764 350 0.0000 3.693142 100.4955 351 0.0000 4.088155 111.2444 352 0.0000 21.964591 597.6869 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.224096 -278.2118 1 1.0000 -10.223748 -278.2023 2 1.0000 -10.223320 -278.1907 3 1.0000 -10.223042 -278.1831 4 1.0000 -10.212653 -277.9004 5 1.0000 -10.212333 -277.8917 6 1.0000 -10.206879 -277.7433 7 1.0000 -10.206750 -277.7398 8 1.0000 -10.203411 -277.6489 9 1.0000 -10.203406 -277.6488 10 1.0000 -10.202978 -277.6371 11 1.0000 -10.201253 -277.5902 12 1.0000 -10.201151 -277.5874 13 1.0000 -10.197988 -277.5013 14 1.0000 -10.179724 -277.0044 15 1.0000 -10.175560 -276.8911 16 1.0000 -10.173917 -276.8464 17 1.0000 -10.173615 -276.8381 18 1.0000 -10.170994 -276.7668 19 1.0000 -1.021061 -27.7845 20 1.0000 -0.967261 -26.3205 21 1.0000 -0.955851 -26.0100 22 1.0000 -0.924450 -25.1556 23 1.0000 -0.896669 -24.3996 24 1.0000 -0.867605 -23.6087 25 1.0000 -0.853090 -23.2138 26 1.0000 -0.837942 -22.8016 27 1.0000 -0.831512 -22.6266 28 1.0000 -0.800861 -21.7925 29 1.0000 -0.761612 -20.7245 30 1.0000 -0.723405 -19.6848 31 1.0000 -0.708711 -19.2850 32 1.0000 -0.704360 -19.1666 33 1.0000 -0.700295 -19.0560 34 1.0000 -0.682778 -18.5793 35 1.0000 -0.646206 -17.5842 36 1.0000 -0.621309 -16.9067 37 1.0000 -0.620600 -16.8874 38 1.0000 -0.612871 -16.6771 39 1.0000 -0.588711 -16.0197 40 1.0000 -0.573665 -15.6102 41 1.0000 -0.567050 -15.4302 42 1.0000 -0.563624 -15.3370 43 1.0000 -0.557652 -15.1745 44 1.0000 -0.550665 -14.9844 45 1.0000 -0.547565 -14.9000 46 1.0000 -0.541530 -14.7358 47 1.0000 -0.526130 -14.3167 48 1.0000 -0.521936 -14.2026 49 1.0000 -0.506186 -13.7740 50 1.0000 -0.496328 -13.5058 51 1.0000 -0.490257 -13.3406 52 1.0000 -0.488982 -13.3059 53 1.0000 -0.476244 -12.9593 54 1.0000 -0.474656 -12.9161 55 1.0000 -0.463975 -12.6254 56 1.0000 -0.452135 -12.3032 57 1.0000 -0.446139 -12.1400 58 1.0000 -0.424896 -11.5620 59 1.0000 -0.402828 -10.9615 60 1.0000 -0.392334 -10.6759 61 1.0000 -0.371136 -10.0991 62 1.0000 -0.363936 -9.9032 63 0.0000 -0.332845 -9.0572 64 0.0000 -0.202542 -5.5115 65 0.0000 -0.180268 -4.9053 66 0.0000 -0.161130 -4.3846 67 0.0000 -0.149367 -4.0645 68 0.0000 -0.141096 -3.8394 69 0.0000 -0.126326 -3.4375 70 0.0000 -0.070359 -1.9146 71 0.0000 -0.062755 -1.7076 72 0.0000 -0.062241 -1.6937 73 0.0000 -0.048545 -1.3210 74 0.0000 -0.042022 -1.1435 75 0.0000 -0.024173 -0.6578 76 0.0000 -0.020555 -0.5593 77 0.0000 -0.016623 -0.4523 78 0.0000 -0.007999 -0.2177 79 0.0000 -0.002424 -0.0660 80 0.0000 -0.000018 -0.0005 81 0.0000 0.004472 0.1217 82 0.0000 0.008313 0.2262 83 0.0000 0.018692 0.5086 84 0.0000 0.020292 0.5522 85 0.0000 0.040775 1.1095 86 0.0000 0.045269 1.2318 87 0.0000 0.054266 1.4767 88 0.0000 0.068569 1.8659 89 0.0000 0.084634 2.3030 90 0.0000 0.091923 2.5014 91 0.0000 0.092571 2.5190 92 0.0000 0.107763 2.9324 93 0.0000 0.121434 3.3044 94 0.0000 0.125992 3.4284 95 0.0000 0.132737 3.6119 96 0.0000 0.148248 4.0340 97 0.0000 0.149366 4.0645 98 0.0000 0.158030 4.3002 99 0.0000 0.170374 4.6361 100 0.0000 0.176798 4.8109 101 0.0000 0.184737 5.0269 102 0.0000 0.196727 5.3532 103 0.0000 0.197674 5.3790 104 0.0000 0.201950 5.4953 105 0.0000 0.207655 5.6506 106 0.0000 0.223249 6.0749 107 0.0000 0.225317 6.1312 108 0.0000 0.230009 6.2589 109 0.0000 0.242703 6.6043 110 0.0000 0.257660 7.0113 111 0.0000 0.265841 7.2339 112 0.0000 0.279099 7.5947 113 0.0000 0.295011 8.0277 114 0.0000 0.297537 8.0964 115 0.0000 0.298968 8.1353 116 0.0000 0.313032 8.5180 117 0.0000 0.320068 8.7095 118 0.0000 0.324390 8.8271 119 0.0000 0.326666 8.8890 120 0.0000 0.332582 9.0500 121 0.0000 0.334817 9.1108 122 0.0000 0.340971 9.2783 123 0.0000 0.343204 9.3391 124 0.0000 0.351816 9.5734 125 0.0000 0.361399 9.8342 126 0.0000 0.361456 9.8357 127 0.0000 0.375765 10.2251 128 0.0000 0.376032 10.2324 129 0.0000 0.387001 10.5308 130 0.0000 0.388655 10.5758 131 0.0000 0.411855 11.2071 132 0.0000 0.418681 11.3929 133 0.0000 0.424711 11.5570 134 0.0000 0.426152 11.5962 135 0.0000 0.435024 11.8376 136 0.0000 0.448873 12.2144 137 0.0000 0.453015 12.3272 138 0.0000 0.475127 12.9289 139 0.0000 0.477507 12.9936 140 0.0000 0.478146 13.0110 141 0.0000 0.493763 13.4360 142 0.0000 0.499474 13.5914 143 0.0000 0.500533 13.6202 144 0.0000 0.504195 13.7198 145 0.0000 0.504694 13.7334 146 0.0000 0.514013 13.9870 147 0.0000 0.514856 14.0099 148 0.0000 0.519882 14.1467 149 0.0000 0.524461 14.2713 150 0.0000 0.531541 14.4640 151 0.0000 0.532853 14.4997 152 0.0000 0.542488 14.7619 153 0.0000 0.548095 14.9144 154 0.0000 0.551626 15.0105 155 0.0000 0.560778 15.2596 156 0.0000 0.563459 15.3325 157 0.0000 0.569451 15.4956 158 0.0000 0.586427 15.9575 159 0.0000 0.588025 16.0010 160 0.0000 0.596587 16.2340 161 0.0000 0.599748 16.3200 162 0.0000 0.602778 16.4024 163 0.0000 0.611192 16.6314 164 0.0000 0.615469 16.7478 165 0.0000 0.620993 16.8981 166 0.0000 0.621195 16.9036 167 0.0000 0.642230 17.4760 168 0.0000 0.649817 17.6824 169 0.0000 0.660766 17.9804 170 0.0000 0.671337 18.2680 171 0.0000 0.677920 18.4471 172 0.0000 0.680750 18.5242 173 0.0000 0.709284 19.3006 174 0.0000 0.714816 19.4511 175 0.0000 0.748306 20.3624 176 0.0000 0.753655 20.5080 177 0.0000 0.759117 20.6566 178 0.0000 0.769569 20.9410 179 0.0000 0.772351 21.0167 180 0.0000 0.798562 21.7300 181 0.0000 0.801827 21.8188 182 0.0000 0.809697 22.0330 183 0.0000 0.857218 23.3261 184 0.0000 0.881204 23.9788 185 0.0000 0.907341 24.6900 186 0.0000 0.910208 24.7680 187 0.0000 0.931362 25.3436 188 0.0000 0.938098 25.5269 189 0.0000 0.946356 25.7517 190 0.0000 0.952532 25.9197 191 0.0000 1.007957 27.4279 192 0.0000 1.034298 28.1447 193 0.0000 1.035972 28.1902 194 0.0000 1.055821 28.7303 195 0.0000 1.058393 28.8003 196 0.0000 1.068661 29.0798 197 0.0000 1.074832 29.2477 198 0.0000 1.080007 29.3885 199 0.0000 1.087104 29.5816 200 0.0000 1.092764 29.7356 201 0.0000 1.102483 30.0001 202 0.0000 1.105388 30.0791 203 0.0000 1.117513 30.4091 204 0.0000 1.118877 30.4462 205 0.0000 1.132585 30.8192 206 0.0000 1.136831 30.9347 207 0.0000 1.152274 31.3550 208 0.0000 1.155600 31.4455 209 0.0000 1.174751 31.9666 210 0.0000 1.195308 32.5260 211 0.0000 1.196623 32.5618 212 0.0000 1.255688 34.1690 213 0.0000 1.265210 34.4281 214 0.0000 1.313402 35.7395 215 0.0000 1.337449 36.3938 216 0.0000 1.338784 36.4302 217 0.0000 1.369798 37.2741 218 0.0000 1.393696 37.9244 219 0.0000 1.409230 38.3471 220 0.0000 1.458475 39.6871 221 0.0000 1.466889 39.9161 222 0.0000 1.492090 40.6018 223 0.0000 1.517152 41.2838 224 0.0000 1.518961 41.3330 225 0.0000 1.521333 41.3976 226 0.0000 1.523455 41.4553 227 0.0000 1.526334 41.5337 228 0.0000 1.538355 41.8608 229 0.0000 1.551432 42.2166 230 0.0000 1.554847 42.3095 231 0.0000 1.555693 42.3326 232 0.0000 1.576720 42.9047 233 0.0000 1.579408 42.9779 234 0.0000 1.580072 42.9959 235 0.0000 1.593886 43.3718 236 0.0000 1.600277 43.5457 237 0.0000 1.606799 43.7232 238 0.0000 1.609319 43.7918 239 0.0000 1.614720 43.9388 240 0.0000 1.616941 43.9992 241 0.0000 1.620189 44.0876 242 0.0000 1.628900 44.3246 243 0.0000 1.636111 44.5208 244 0.0000 1.636419 44.5292 245 0.0000 1.662411 45.2365 246 0.0000 1.671644 45.4878 247 0.0000 1.695166 46.1278 248 0.0000 1.698065 46.2067 249 0.0000 1.725371 46.9497 250 0.0000 1.734916 47.2095 251 0.0000 1.748994 47.5926 252 0.0000 1.766751 48.0757 253 0.0000 1.770998 48.1913 254 0.0000 1.772640 48.2360 255 0.0000 1.781235 48.4699 256 0.0000 1.793140 48.7938 257 0.0000 1.798788 48.9475 258 0.0000 1.801688 49.0264 259 0.0000 1.803128 49.0656 260 0.0000 1.824510 49.6474 261 0.0000 1.838716 50.0340 262 0.0000 1.845659 50.2229 263 0.0000 1.851417 50.3796 264 0.0000 1.872275 50.9472 265 0.0000 1.878600 51.1193 266 0.0000 1.895446 51.5777 267 0.0000 1.897652 51.6377 268 0.0000 1.903512 51.7972 269 0.0000 1.931278 52.5528 270 0.0000 1.932320 52.5811 271 0.0000 1.936043 52.6824 272 0.0000 1.948080 53.0100 273 0.0000 1.961479 53.3745 274 0.0000 1.970018 53.6069 275 0.0000 1.975214 53.7483 276 0.0000 1.997317 54.3498 277 0.0000 2.002001 54.4772 278 0.0000 2.006736 54.6061 279 0.0000 2.027969 55.1838 280 0.0000 2.044010 55.6204 281 0.0000 2.048454 55.7413 282 0.0000 2.057467 55.9865 283 0.0000 2.076369 56.5009 284 0.0000 2.089692 56.8634 285 0.0000 2.105148 57.2840 286 0.0000 2.127410 57.8898 287 0.0000 2.134063 58.0708 288 0.0000 2.138279 58.1855 289 0.0000 2.148289 58.4579 290 0.0000 2.157573 58.7106 291 0.0000 2.180764 59.3416 292 0.0000 2.184440 59.4416 293 0.0000 2.205966 60.0274 294 0.0000 2.207528 60.0699 295 0.0000 2.210898 60.1616 296 0.0000 2.216194 60.3057 297 0.0000 2.270875 61.7936 298 0.0000 2.276789 61.9546 299 0.0000 2.290610 62.3307 300 0.0000 2.303538 62.6824 301 0.0000 2.314212 62.9729 302 0.0000 2.362290 64.2812 303 0.0000 2.383678 64.8632 304 0.0000 2.395663 65.1893 305 0.0000 2.416339 65.7519 306 0.0000 2.427404 66.0530 307 0.0000 2.443787 66.4988 308 0.0000 2.470385 67.2226 309 0.0000 2.470732 67.2320 310 0.0000 2.484491 67.6064 311 0.0000 2.488091 67.7044 312 0.0000 2.517524 68.5053 313 0.0000 2.522130 68.6306 314 0.0000 2.546527 69.2945 315 0.0000 2.553342 69.4800 316 0.0000 2.570290 69.9412 317 0.0000 2.571243 69.9671 318 0.0000 2.581006 70.2327 319 0.0000 2.581199 70.2380 320 0.0000 2.588806 70.4450 321 0.0000 2.635885 71.7261 322 0.0000 2.674109 72.7662 323 0.0000 2.680894 72.9508 324 0.0000 2.719484 74.0009 325 0.0000 2.734490 74.4093 326 0.0000 2.768880 75.3450 327 0.0000 2.793179 76.0063 328 0.0000 2.824414 76.8562 329 0.0000 2.841255 77.3145 330 0.0000 2.861447 77.8639 331 0.0000 2.887069 78.5611 332 0.0000 2.898269 78.8659 333 0.0000 2.946828 80.1873 334 0.0000 2.996944 81.5510 335 0.0000 3.017329 82.1057 336 0.0000 3.060789 83.2883 337 0.0000 3.072154 83.5976 338 0.0000 3.199155 87.0534 339 0.0000 3.202522 87.1451 340 0.0000 3.219890 87.6177 341 0.0000 3.247458 88.3678 342 0.0000 3.317825 90.2826 343 0.0000 3.380703 91.9936 344 0.0000 3.434704 93.4630 345 0.0000 3.463701 94.2521 346 0.0000 3.529008 96.0292 347 0.0000 3.573960 97.2524 348 0.0000 3.592098 97.7459 349 0.0000 3.642449 99.1161 350 0.0000 3.694007 100.5190 351 0.0000 4.088348 111.2496 352 0.0000 21.964436 597.6827 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.139149 0.158033 1 C : 0.049021 0.109572 2 C : -0.288970 -0.033043 3 C : 0.134705 0.156742 4 C : 0.050569 0.108030 5 C : -0.011765 -0.072235 6 C : 0.052390 0.209594 7 C : 0.040990 0.005227 8 C : -0.003702 0.034867 9 C : -0.014046 -0.071868 10 C : 0.054599 0.208535 11 C : 0.039882 0.004412 12 C : -0.004408 0.035708 13 C : 0.111282 0.060193 14 H : 0.090956 0.000441 15 C : -0.017740 -0.012040 16 C : 0.015081 0.032930 17 C : 0.042428 0.067599 18 C : 0.007079 -0.024558 19 C : 0.036661 0.051830 20 H : 0.011242 0.000089 21 H : 0.037625 -0.001786 22 H : 0.037824 -0.003300 23 H : 0.035035 0.000638 24 H : 0.018332 -0.002540 25 H : 0.028548 0.002275 26 H : 0.057074 -0.010097 27 H : 0.053186 -0.001160 28 H : 0.029614 -0.002532 29 H : 0.028315 -0.002505 30 H : 0.059114 -0.010142 31 H : 0.052457 -0.001191 32 H : 0.027473 0.002280 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.036185 s : 3.036185 pz : 0.931072 p : 2.780086 px : 0.873989 py : 0.975026 dz2 : 0.004979 d : 0.044580 dxz : 0.008940 dyz : 0.005194 dx2y2 : 0.012471 dxy : 0.012995 1 C s : 3.088134 s : 3.088134 pz : 0.925900 p : 2.819326 px : 0.934254 py : 0.959172 dz2 : 0.005638 d : 0.043518 dxz : 0.007521 dyz : 0.006399 dx2y2 : 0.012907 dxy : 0.011053 2 C s : 3.325147 s : 3.325147 pz : 1.002608 p : 2.849252 px : 0.914265 py : 0.932378 dz2 : 0.009888 d : 0.111185 dxz : 0.017050 dyz : 0.023389 dx2y2 : 0.029779 dxy : 0.031080 f0 : -0.000170 f : 0.003386 f+1 : 0.000210 f-1 : 0.000787 f+2 : 0.000250 f-2 : 0.000465 f+3 : 0.001315 f-3 : 0.000529 3 C s : 3.043224 s : 3.043224 pz : 0.918975 p : 2.777488 px : 0.877749 py : 0.980765 dz2 : 0.005196 d : 0.044583 dxz : 0.008238 dyz : 0.005471 dx2y2 : 0.012571 dxy : 0.013108 4 C s : 3.088253 s : 3.088253 pz : 0.949581 p : 2.817650 px : 0.920064 py : 0.948005 dz2 : 0.004892 d : 0.043527 dxz : 0.007289 dyz : 0.006656 dx2y2 : 0.013608 dxy : 0.011082 5 C s : 3.286336 s : 3.286336 pz : 0.930826 p : 2.692263 px : 0.960068 py : 0.801369 dz2 : 0.003460 d : 0.033167 dxz : 0.006234 dyz : 0.003919 dx2y2 : 0.010171 dxy : 0.009382 6 C s : 3.176858 s : 3.176858 pz : 0.884739 p : 2.737036 px : 0.910759 py : 0.941538 dz2 : 0.004454 d : 0.033716 dxz : 0.004024 dyz : 0.005946 dx2y2 : 0.010498 dxy : 0.008793 7 C s : 3.169246 s : 3.169246 pz : 0.915904 p : 2.756424 px : 0.934210 py : 0.906310 dz2 : 0.003026 d : 0.033339 dxz : 0.006152 dyz : 0.004203 dx2y2 : 0.009273 dxy : 0.010685 8 C s : 3.243665 s : 3.243665 pz : 0.936287 p : 2.727039 px : 0.919789 py : 0.870964 dz2 : 0.003261 d : 0.032997 dxz : 0.006727 dyz : 0.003731 dx2y2 : 0.008860 dxy : 0.010419 9 C s : 3.284791 s : 3.284791 pz : 0.923834 p : 2.696079 px : 0.965816 py : 0.806430 dz2 : 0.003182 d : 0.033176 dxz : 0.006035 dyz : 0.004039 dx2y2 : 0.010510 dxy : 0.009410 10 C s : 3.175977 s : 3.175977 pz : 0.881952 p : 2.735717 px : 0.911137 py : 0.942628 dz2 : 0.003844 d : 0.033707 dxz : 0.004541 dyz : 0.005869 dx2y2 : 0.010662 dxy : 0.008792 11 C s : 3.170909 s : 3.170909 pz : 0.926928 p : 2.755865 px : 0.924898 py : 0.904038 dz2 : 0.003820 d : 0.033343 dxz : 0.005957 dyz : 0.004244 dx2y2 : 0.008793 dxy : 0.010530 12 C s : 3.242939 s : 3.242939 pz : 0.915091 p : 2.728451 px : 0.935930 py : 0.877429 dz2 : 0.003150 d : 0.033019 dxz : 0.006365 dyz : 0.003861 dx2y2 : 0.009165 dxy : 0.010478 13 C s : 2.964520 s : 2.964520 pz : 0.933950 p : 2.879935 px : 0.968677 py : 0.977309 dz2 : 0.011288 d : 0.044263 dxz : 0.006437 dyz : 0.013934 dx2y2 : 0.006460 dxy : 0.006143 14 H s : 0.876341 s : 0.876341 pz : 0.023608 p : 0.032703 px : 0.005001 py : 0.004094 15 C s : 3.238529 s : 3.238529 pz : 0.804902 p : 2.745847 px : 0.975849 py : 0.965096 dz2 : 0.008256 d : 0.033364 dxz : 0.002776 dyz : 0.010163 dx2y2 : 0.005729 dxy : 0.006441 16 C s : 3.178919 s : 3.178919 pz : 0.920223 p : 2.772263 px : 0.935536 py : 0.916504 dz2 : 0.008288 d : 0.033737 dxz : 0.004768 dyz : 0.011840 dx2y2 : 0.004468 dxy : 0.004373 17 C s : 3.172965 s : 3.172965 pz : 0.943075 p : 2.750767 px : 0.926386 py : 0.881305 dz2 : 0.009287 d : 0.033840 dxz : 0.005464 dyz : 0.010985 dx2y2 : 0.004488 dxy : 0.003616 18 C s : 3.169968 s : 3.169968 pz : 0.882064 p : 2.789377 px : 0.953500 py : 0.953814 dz2 : 0.008535 d : 0.033576 dxz : 0.002939 dyz : 0.010140 dx2y2 : 0.005816 dxy : 0.006145 19 C s : 3.245488 s : 3.245488 pz : 0.911616 p : 2.684326 px : 0.960677 py : 0.812033 dz2 : 0.008332 d : 0.033525 dxz : 0.004938 dyz : 0.011332 dx2y2 : 0.004545 dxy : 0.004378 20 H s : 0.964834 s : 0.964834 pz : 0.015034 p : 0.023925 px : 0.005441 py : 0.003450 21 H s : 0.938485 s : 0.938485 pz : 0.007627 p : 0.023891 px : 0.004593 py : 0.011671 22 H s : 0.938309 s : 0.938309 pz : 0.005296 p : 0.023866 px : 0.004398 py : 0.014172 23 H s : 0.941118 s : 0.941118 pz : 0.015203 p : 0.023847 px : 0.005163 py : 0.003481 24 H s : 0.957641 s : 0.957641 pz : 0.008049 p : 0.024027 px : 0.005075 py : 0.010903 25 H s : 0.947379 s : 0.947379 pz : 0.006999 p : 0.024073 px : 0.004415 py : 0.012659 26 H s : 0.919144 s : 0.919144 pz : 0.004791 p : 0.023782 px : 0.015364 py : 0.003627 27 H s : 0.922837 s : 0.922837 pz : 0.004458 p : 0.023977 px : 0.009971 py : 0.009548 28 H s : 0.946385 s : 0.946385 pz : 0.007112 p : 0.024001 px : 0.004026 py : 0.012863 29 H s : 0.947691 s : 0.947691 pz : 0.005894 p : 0.023994 px : 0.004869 py : 0.013231 30 H s : 0.917131 s : 0.917131 pz : 0.003938 p : 0.023755 px : 0.015975 py : 0.003842 31 H s : 0.923559 s : 0.923559 pz : 0.006630 p : 0.023984 px : 0.008446 py : 0.008909 32 H s : 0.948464 s : 0.948464 pz : 0.005547 p : 0.024063 px : 0.005412 py : 0.013104 SPIN 0 C s : 0.015343 s : 0.015343 pz : 0.085764 p : 0.142564 px : 0.019998 py : 0.036801 dz2 : 0.000157 d : 0.000126 dxz : -0.000218 dyz : 0.000105 dx2y2 : 0.000090 dxy : -0.000007 1 C s : 0.011753 s : 0.011753 pz : 0.080394 p : 0.096285 px : 0.003046 py : 0.012845 dz2 : 0.000025 d : 0.001534 dxz : 0.001079 dyz : 0.000061 dx2y2 : 0.000238 dxy : 0.000131 2 C s : -0.010924 s : -0.010924 pz : -0.008624 p : -0.022286 px : -0.006478 py : -0.007184 dz2 : 0.000070 d : -0.000161 dxz : 0.001479 dyz : -0.000387 dx2y2 : -0.000447 dxy : -0.000876 f0 : 0.000021 f : 0.000328 f+1 : 0.000070 f-1 : 0.000005 f+2 : -0.000006 f-2 : 0.000116 f+3 : 0.000111 f-3 : 0.000012 3 C s : 0.015326 s : 0.015326 pz : 0.094188 p : 0.141298 px : 0.010285 py : 0.036826 dz2 : 0.000133 d : 0.000118 dxz : -0.000193 dyz : 0.000055 dx2y2 : 0.000076 dxy : 0.000047 4 C s : 0.011582 s : 0.011582 pz : 0.080546 p : 0.094906 px : 0.000843 py : 0.013517 dz2 : 0.000342 d : 0.001541 dxz : 0.000971 dyz : -0.000001 dx2y2 : 0.000036 dxy : 0.000193 5 C s : -0.012669 s : -0.012669 pz : -0.037026 p : -0.061537 px : -0.009982 py : -0.014528 dz2 : 0.000490 d : 0.001971 dxz : 0.000880 dyz : 0.000070 dx2y2 : 0.000029 dxy : 0.000501 6 C s : 0.024397 s : 0.024397 pz : 0.139843 p : 0.185644 px : 0.012536 py : 0.033265 dz2 : -0.000247 d : -0.000447 dxz : -0.000067 dyz : -0.000158 dx2y2 : 0.000063 dxy : -0.000038 7 C s : -0.002828 s : -0.002828 pz : 0.011215 p : 0.006779 px : -0.001775 py : -0.002661 dz2 : 0.000125 d : 0.001276 dxz : 0.000475 dyz : 0.000379 dx2y2 : 0.000249 dxy : 0.000049 8 C s : 0.000110 s : 0.000110 pz : 0.026222 p : 0.034141 px : 0.001369 py : 0.006550 dz2 : 0.000314 d : 0.000616 dxz : 0.000164 dyz : 0.000002 dx2y2 : -0.000053 dxy : 0.000189 9 C s : -0.012640 s : -0.012640 pz : -0.035872 p : -0.061188 px : -0.010755 py : -0.014560 dz2 : 0.000063 d : 0.001960 dxz : 0.001183 dyz : 0.000235 dx2y2 : 0.000139 dxy : 0.000340 10 C s : 0.024327 s : 0.024327 pz : 0.134853 p : 0.184658 px : 0.015897 py : 0.033908 dz2 : -0.000147 d : -0.000450 dxz : -0.000122 dyz : -0.000197 dx2y2 : 0.000019 dxy : -0.000003 11 C s : -0.002927 s : -0.002927 pz : 0.010211 p : 0.006062 px : -0.001498 py : -0.002651 dz2 : 0.000626 d : 0.001276 dxz : 0.000180 dyz : 0.000190 dx2y2 : 0.000056 dxy : 0.000223 12 C s : 0.000290 s : 0.000290 pz : 0.028823 p : 0.034814 px : -0.000263 py : 0.006255 dz2 : -0.000058 d : 0.000604 dxz : 0.000405 dyz : 0.000145 dx2y2 : 0.000059 dxy : 0.000052 13 C s : 0.006090 s : 0.006090 pz : 0.003578 p : 0.053894 px : 0.047247 py : 0.003069 dz2 : -0.000004 d : 0.000210 dxz : 0.000118 dyz : 0.000016 dx2y2 : -0.000059 dxy : 0.000139 14 H s : 0.000479 s : 0.000479 pz : -0.000023 p : -0.000038 px : -0.000000 py : -0.000015 15 C s : -0.003463 s : -0.003463 pz : -0.002039 p : -0.009065 px : -0.004158 py : -0.002868 dz2 : -0.000005 d : 0.000488 dxz : 0.000026 dyz : 0.000026 dx2y2 : -0.000002 dxy : 0.000443 16 C s : 0.003006 s : 0.003006 pz : 0.000409 p : 0.029661 px : 0.028195 py : 0.001057 dz2 : 0.000038 d : 0.000262 dxz : 0.000252 dyz : -0.000000 dx2y2 : -0.000019 dxy : -0.000008 17 C s : 0.007527 s : 0.007527 pz : 0.003690 p : 0.060074 px : 0.053631 py : 0.002752 dz2 : 0.000006 d : -0.000002 dxz : 0.000106 dyz : -0.000001 dx2y2 : -0.000071 dxy : -0.000042 18 C s : -0.004936 s : -0.004936 pz : -0.003096 p : -0.020263 px : -0.013713 py : -0.003453 dz2 : 0.000004 d : 0.000641 dxz : 0.000022 dyz : 0.000030 dx2y2 : 0.000013 dxy : 0.000572 19 C s : 0.005774 s : 0.005774 pz : 0.002108 p : 0.045982 px : 0.041719 py : 0.002155 dz2 : 0.000022 d : 0.000074 dxz : 0.000169 dyz : -0.000003 dx2y2 : -0.000055 dxy : -0.000057 20 H s : 0.000107 s : 0.000107 pz : -0.000001 p : -0.000018 px : -0.000014 py : -0.000004 21 H s : -0.001921 s : -0.001921 pz : 0.000002 p : 0.000135 px : 0.000128 py : 0.000005 22 H s : -0.003564 s : -0.003564 pz : 0.000004 p : 0.000264 px : 0.000244 py : 0.000016 23 H s : 0.000709 s : 0.000709 pz : -0.000007 p : -0.000071 px : -0.000060 py : -0.000004 24 H s : -0.002636 s : -0.002636 pz : 0.000007 p : 0.000097 px : 0.000085 py : 0.000005 25 H s : 0.002482 s : 0.002482 pz : -0.000157 p : -0.000207 px : -0.000012 py : -0.000038 26 H s : -0.010975 s : -0.010975 pz : 0.000691 p : 0.000877 px : 0.000080 py : 0.000106 27 H s : -0.001238 s : -0.001238 pz : 0.000071 p : 0.000077 px : 0.000004 py : 0.000003 28 H s : -0.002728 s : -0.002728 pz : 0.000163 p : 0.000196 px : -0.000011 py : 0.000043 29 H s : -0.002698 s : -0.002698 pz : 0.000149 p : 0.000193 px : 0.000002 py : 0.000042 30 H s : -0.011022 s : -0.011022 pz : 0.000682 p : 0.000880 px : 0.000095 py : 0.000103 31 H s : -0.001274 s : -0.001274 pz : 0.000084 p : 0.000083 px : -0.000002 py : 0.000001 32 H s : 0.002488 s : 0.002488 pz : -0.000162 p : -0.000207 px : -0.000007 py : -0.000038 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.269176 0.126483 1 C : 0.051019 0.101878 2 C : -0.997633 0.007681 3 C : 0.268270 0.125488 4 C : 0.050479 0.100785 5 C : 0.015134 -0.038934 6 C : 0.061223 0.169690 7 C : 0.016030 0.018350 8 C : 0.014454 0.041028 9 C : 0.015442 -0.038724 10 C : 0.061267 0.168847 11 C : 0.015303 0.017619 12 C : 0.014605 0.041524 13 C : 0.213046 0.048385 14 H : 0.205256 -0.000116 15 C : 0.001033 -0.002443 16 C : 0.007546 0.030296 17 C : 0.015356 0.056431 18 C : -0.008198 -0.012416 19 C : 0.020709 0.044494 20 H : 0.046799 -0.000147 21 H : 0.050161 -0.000311 22 H : 0.049992 -0.000482 23 H : 0.048780 -0.000068 24 H : 0.044775 -0.000751 25 H : 0.057923 -0.000014 26 H : 0.057799 -0.001210 27 H : 0.057667 -0.000365 28 H : 0.051584 -0.000707 29 H : 0.051512 -0.000699 30 H : 0.058120 -0.001209 31 H : 0.057592 -0.000367 32 H : 0.057779 -0.000017 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.771947 s : 2.771947 pz : 0.881518 p : 2.845644 px : 1.009273 py : 0.954853 dz2 : 0.011653 d : 0.113233 dxz : 0.020288 dyz : 0.012454 dx2y2 : 0.035906 dxy : 0.032932 1 C s : 2.839987 s : 2.839987 pz : 0.935280 p : 2.996780 px : 1.037019 py : 1.024481 dz2 : 0.012082 d : 0.112214 dxz : 0.017774 dyz : 0.015183 dx2y2 : 0.036457 dxy : 0.030717 2 C s : 2.951438 s : 2.951438 pz : 1.170065 p : 3.446261 px : 1.129589 py : 1.146607 dz2 : 0.107319 d : 0.538236 dxz : 0.077022 dyz : 0.086001 dx2y2 : 0.113964 dxy : 0.153929 f0 : 0.007632 f : 0.061698 f+1 : 0.005501 f-1 : 0.007466 f+2 : 0.008185 f-2 : 0.009915 f+3 : 0.013001 f-3 : 0.009998 3 C s : 2.771775 s : 2.771775 pz : 0.884123 p : 2.846708 px : 1.010177 py : 0.952409 dz2 : 0.010657 d : 0.113247 dxz : 0.019675 dyz : 0.014797 dx2y2 : 0.036645 dxy : 0.031475 4 C s : 2.839987 s : 2.839987 pz : 0.933470 p : 2.997339 px : 1.038985 py : 1.024884 dz2 : 0.011133 d : 0.112195 dxz : 0.016233 dyz : 0.016026 dx2y2 : 0.037978 dxy : 0.030825 5 C s : 2.853815 s : 2.853815 pz : 0.970713 p : 3.042146 px : 1.038738 py : 1.032695 dz2 : 0.007828 d : 0.088906 dxz : 0.015444 dyz : 0.009533 dx2y2 : 0.028430 dxy : 0.027671 6 C s : 2.875077 s : 2.875077 pz : 0.896156 p : 2.976260 px : 1.052141 py : 1.027962 dz2 : 0.009567 d : 0.087440 dxz : 0.009359 dyz : 0.015131 dx2y2 : 0.028766 dxy : 0.024618 7 C s : 2.866372 s : 2.866372 pz : 0.942956 p : 3.029277 px : 1.059529 py : 1.026792 dz2 : 0.006959 d : 0.088322 dxz : 0.014364 dyz : 0.010210 dx2y2 : 0.026699 dxy : 0.030090 8 C s : 2.861619 s : 2.861619 pz : 0.956270 p : 3.035413 px : 1.056979 py : 1.022163 dz2 : 0.007557 d : 0.088514 dxz : 0.016205 dyz : 0.009172 dx2y2 : 0.026207 dxy : 0.029373 9 C s : 2.853858 s : 2.853858 pz : 0.969906 p : 3.041782 px : 1.039793 py : 1.032083 dz2 : 0.007222 d : 0.088919 dxz : 0.014849 dyz : 0.009527 dx2y2 : 0.029285 dxy : 0.028036 10 C s : 2.874968 s : 2.874968 pz : 0.898695 p : 2.976318 px : 1.049821 py : 1.027802 dz2 : 0.008397 d : 0.087446 dxz : 0.010341 dyz : 0.014745 dx2y2 : 0.029090 dxy : 0.024874 11 C s : 2.866454 s : 2.866454 pz : 0.944186 p : 3.029916 px : 1.059206 py : 1.026523 dz2 : 0.008548 d : 0.088327 dxz : 0.014324 dyz : 0.010855 dx2y2 : 0.025482 dxy : 0.029117 12 C s : 2.861645 s : 2.861645 pz : 0.958835 p : 3.035220 px : 1.055487 py : 1.020897 dz2 : 0.007139 d : 0.088530 dxz : 0.015368 dyz : 0.009331 dx2y2 : 0.027035 dxy : 0.029658 13 C s : 2.767693 s : 2.767693 pz : 1.030076 p : 2.906010 px : 0.905262 py : 0.970673 dz2 : 0.031246 d : 0.113251 dxz : 0.014395 dyz : 0.038183 dx2y2 : 0.015296 dxy : 0.014131 14 H s : 0.731332 s : 0.731332 pz : 0.036058 p : 0.063412 px : 0.014237 py : 0.013117 15 C s : 2.855691 s : 2.855691 pz : 1.034284 p : 3.054606 px : 0.973211 py : 1.047110 dz2 : 0.022915 d : 0.088670 dxz : 0.005450 dyz : 0.030161 dx2y2 : 0.016240 dxy : 0.013905 16 C s : 2.865111 s : 2.865111 pz : 1.054348 p : 3.038060 px : 0.928974 py : 1.054737 dz2 : 0.023831 d : 0.089283 dxz : 0.010334 dyz : 0.033732 dx2y2 : 0.012339 dxy : 0.009046 17 C s : 2.867677 s : 2.867677 pz : 1.055975 p : 3.027864 px : 0.917167 py : 1.054723 dz2 : 0.026515 d : 0.089102 dxz : 0.012040 dyz : 0.031685 dx2y2 : 0.011797 dxy : 0.007064 18 C s : 2.861945 s : 2.861945 pz : 1.044282 p : 3.056852 px : 0.949297 py : 1.063272 dz2 : 0.023349 d : 0.089402 dxz : 0.005592 dyz : 0.030004 dx2y2 : 0.016899 dxy : 0.013558 19 C s : 2.855919 s : 2.855919 pz : 1.031793 p : 3.034503 px : 0.950201 py : 1.052509 dz2 : 0.024017 d : 0.088870 dxz : 0.010701 dyz : 0.032792 dx2y2 : 0.012483 dxy : 0.008875 20 H s : 0.883864 s : 0.883864 pz : 0.042313 p : 0.069337 px : 0.015879 py : 0.011146 21 H s : 0.880769 s : 0.880769 pz : 0.022552 p : 0.069071 px : 0.013538 py : 0.032981 22 H s : 0.881006 s : 0.881006 pz : 0.016176 p : 0.069003 px : 0.013017 py : 0.039809 23 H s : 0.882242 s : 0.882242 pz : 0.042614 p : 0.068978 px : 0.015043 py : 0.011321 24 H s : 0.885504 s : 0.885504 pz : 0.023250 p : 0.069721 px : 0.014611 py : 0.031860 25 H s : 0.872177 s : 0.872177 pz : 0.020159 p : 0.069900 px : 0.013517 py : 0.036224 26 H s : 0.872662 s : 0.872662 pz : 0.014350 p : 0.069540 px : 0.043446 py : 0.011743 27 H s : 0.872765 s : 0.872765 pz : 0.013456 p : 0.069568 px : 0.028239 py : 0.027873 28 H s : 0.878202 s : 0.878202 pz : 0.020423 p : 0.070214 px : 0.013210 py : 0.036580 29 H s : 0.878280 s : 0.878280 pz : 0.017071 p : 0.070208 px : 0.015504 py : 0.037633 30 H s : 0.872338 s : 0.872338 pz : 0.011971 p : 0.069542 px : 0.045186 py : 0.012385 31 H s : 0.872843 s : 0.872843 pz : 0.019219 p : 0.069566 px : 0.024197 py : 0.026149 32 H s : 0.872302 s : 0.872302 pz : 0.016523 p : 0.069919 px : 0.015964 py : 0.037433 SPIN 0 C s : 0.003540 s : 0.003540 pz : 0.077644 p : 0.122615 px : 0.011563 py : 0.033407 dz2 : 0.000521 d : 0.000329 dxz : -0.000441 dyz : 0.000368 dx2y2 : 0.000059 dxy : -0.000178 1 C s : 0.001696 s : 0.001696 pz : 0.077733 p : 0.096435 px : 0.004496 py : 0.014206 dz2 : 0.000211 d : 0.003747 dxz : 0.002412 dyz : 0.000246 dx2y2 : 0.000632 dxy : 0.000246 2 C s : -0.001291 s : -0.001291 pz : -0.001701 p : -0.005784 px : -0.001808 py : -0.002275 dz2 : 0.001447 d : 0.011111 dxz : 0.007901 dyz : 0.000540 dx2y2 : 0.000682 dxy : 0.000541 f0 : 0.000169 f : 0.003646 f+1 : 0.000515 f-1 : 0.000192 f+2 : 0.000088 f-2 : 0.001409 f+3 : 0.001055 f-3 : 0.000217 3 C s : 0.003471 s : 0.003471 pz : 0.084497 p : 0.121700 px : 0.003852 py : 0.033351 dz2 : 0.000508 d : 0.000317 dxz : -0.000450 dyz : 0.000328 dx2y2 : 0.000055 dxy : -0.000124 4 C s : 0.001662 s : 0.001662 pz : 0.077659 p : 0.095362 px : 0.003075 py : 0.014628 dz2 : 0.000848 d : 0.003761 dxz : 0.002222 dyz : 0.000140 dx2y2 : 0.000189 dxy : 0.000362 5 C s : -0.002447 s : -0.002447 pz : -0.028606 p : -0.041457 px : -0.004479 py : -0.008372 dz2 : 0.001134 d : 0.004971 dxz : 0.002023 dyz : 0.000201 dx2y2 : 0.000256 dxy : 0.001356 6 C s : 0.005119 s : 0.005119 pz : 0.128673 p : 0.165683 px : 0.007818 py : 0.029191 dz2 : -0.000392 d : -0.001112 dxz : -0.000178 dyz : -0.000266 dx2y2 : -0.000065 dxy : -0.000211 7 C s : -0.000430 s : -0.000430 pz : 0.013964 p : 0.015676 px : 0.000262 py : 0.001449 dz2 : 0.000319 d : 0.003104 dxz : 0.001114 dyz : 0.000870 dx2y2 : 0.000618 dxy : 0.000184 8 C s : 0.000528 s : 0.000528 pz : 0.028597 p : 0.038917 px : 0.001776 py : 0.008544 dz2 : 0.000668 d : 0.001583 dxz : 0.000516 dyz : 0.000096 dx2y2 : -0.000105 dxy : 0.000407 9 C s : -0.002431 s : -0.002431 pz : -0.028009 p : -0.041232 px : -0.004737 py : -0.008487 dz2 : 0.000191 d : 0.004939 dxz : 0.002740 dyz : 0.000532 dx2y2 : 0.000453 dxy : 0.001023 10 C s : 0.005099 s : 0.005099 pz : 0.124587 p : 0.164866 px : 0.010720 py : 0.029560 dz2 : -0.000204 d : -0.001117 dxz : -0.000278 dyz : -0.000333 dx2y2 : -0.000150 dxy : -0.000153 11 C s : -0.000453 s : -0.000453 pz : 0.013295 p : 0.014968 px : 0.000201 py : 0.001472 dz2 : 0.001377 d : 0.003104 dxz : 0.000502 dyz : 0.000491 dx2y2 : 0.000204 dxy : 0.000530 12 C s : 0.000550 s : 0.000550 pz : 0.030218 p : 0.039422 px : 0.000616 py : 0.008588 dz2 : -0.000045 d : 0.001552 dxz : 0.000990 dyz : 0.000352 dx2y2 : 0.000089 dxy : 0.000165 13 C s : 0.001180 s : 0.001180 pz : 0.002718 p : 0.046661 px : 0.042744 py : 0.001199 dz2 : 0.000026 d : 0.000543 dxz : 0.000302 dyz : 0.000003 dx2y2 : -0.000065 dxy : 0.000276 14 H s : 0.000084 s : 0.000084 pz : -0.000046 p : -0.000200 px : -0.000098 py : -0.000056 15 C s : -0.000481 s : -0.000481 pz : -0.000430 p : -0.003198 px : -0.001902 py : -0.000867 dz2 : 0.000006 d : 0.001236 dxz : 0.000074 dyz : 0.000113 dx2y2 : 0.000026 dxy : 0.001018 16 C s : 0.000611 s : 0.000611 pz : 0.001302 p : 0.029058 px : 0.027141 py : 0.000615 dz2 : 0.000115 d : 0.000628 dxz : 0.000525 dyz : -0.000016 dx2y2 : -0.000009 dxy : 0.000013 17 C s : 0.001525 s : 0.001525 pz : 0.003446 p : 0.054939 px : 0.050266 py : 0.001228 dz2 : 0.000005 d : -0.000033 dxz : 0.000200 dyz : -0.000055 dx2y2 : -0.000085 dxy : -0.000099 18 C s : -0.000806 s : -0.000806 pz : -0.001200 p : -0.013190 px : -0.010743 py : -0.001247 dz2 : 0.000028 d : 0.001580 dxz : 0.000068 dyz : 0.000141 dx2y2 : 0.000057 dxy : 0.001286 19 C s : 0.001099 s : 0.001099 pz : 0.002259 p : 0.043200 px : 0.039967 py : 0.000974 dz2 : 0.000071 d : 0.000194 dxz : 0.000372 dyz : -0.000049 dx2y2 : -0.000068 dxy : -0.000132 20 H s : -0.000029 s : -0.000029 pz : -0.000017 p : -0.000118 px : -0.000073 py : -0.000028 21 H s : -0.000903 s : -0.000903 pz : 0.000060 p : 0.000592 px : 0.000467 py : 0.000065 22 H s : -0.001652 s : -0.001652 pz : 0.000089 p : 0.001170 px : 0.000900 py : 0.000180 23 H s : 0.000277 s : 0.000277 pz : -0.000062 p : -0.000345 px : -0.000246 py : -0.000037 24 H s : -0.001396 s : -0.001396 pz : 0.000072 p : 0.000645 px : 0.000469 py : 0.000105 25 H s : 0.001040 s : 0.001040 pz : -0.000684 p : -0.001054 px : -0.000144 py : -0.000226 26 H s : -0.005043 s : -0.005043 pz : 0.002539 p : 0.003833 px : 0.000743 py : 0.000550 27 H s : -0.000626 s : -0.000626 pz : 0.000212 p : 0.000262 px : -0.000000 py : 0.000050 28 H s : -0.001481 s : -0.001481 pz : 0.000544 p : 0.000774 px : -0.000028 py : 0.000259 29 H s : -0.001460 s : -0.001460 pz : 0.000487 p : 0.000761 px : 0.000018 py : 0.000257 30 H s : -0.005062 s : -0.005062 pz : 0.002560 p : 0.003853 px : 0.000742 py : 0.000551 31 H s : -0.000644 s : -0.000644 pz : 0.000248 p : 0.000277 px : -0.000019 py : 0.000048 32 H s : 0.001045 s : 0.001045 pz : -0.000686 p : -0.001061 px : -0.000145 py : -0.000230 ***************************** * 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 5.8609 6.0000 0.1391 3.7995 3.7814 0.0181 1 C 5.9510 6.0000 0.0490 3.8070 3.7958 0.0112 2 C 6.2890 6.0000 -0.2890 4.2946 4.2943 0.0003 3 C 5.8653 6.0000 0.1347 3.8022 3.7844 0.0177 4 C 5.9494 6.0000 0.0506 3.8049 3.7940 0.0109 5 C 6.0118 6.0000 -0.0118 3.7989 3.7967 0.0023 6 C 5.9476 6.0000 0.0524 3.7962 3.7662 0.0300 7 C 5.9590 6.0000 0.0410 3.8234 3.8230 0.0005 8 C 6.0037 6.0000 -0.0037 3.8166 3.8150 0.0017 9 C 6.0140 6.0000 -0.0140 3.7987 3.7964 0.0022 10 C 5.9454 6.0000 0.0546 3.7990 3.7694 0.0296 11 C 5.9601 6.0000 0.0399 3.8215 3.8210 0.0005 12 C 6.0044 6.0000 -0.0044 3.8165 3.8148 0.0017 13 C 5.8887 6.0000 0.1113 3.8037 3.8011 0.0026 14 H 0.9090 1.0000 0.0910 0.9676 0.9676 0.0000 15 C 6.0177 6.0000 -0.0177 3.8264 3.8264 0.0001 16 C 5.9849 6.0000 0.0151 3.8319 3.8309 0.0009 17 C 5.9576 6.0000 0.0424 3.8206 3.8173 0.0033 18 C 5.9929 6.0000 0.0071 3.8189 3.8186 0.0002 19 C 5.9633 6.0000 0.0367 3.7786 3.7765 0.0020 20 H 0.9888 1.0000 0.0112 0.9852 0.9852 0.0000 21 H 0.9624 1.0000 0.0376 0.9818 0.9818 0.0000 22 H 0.9622 1.0000 0.0378 0.9820 0.9820 0.0000 23 H 0.9650 1.0000 0.0350 0.9817 0.9817 0.0000 24 H 0.9817 1.0000 0.0183 0.9856 0.9856 0.0000 25 H 0.9715 1.0000 0.0285 0.9892 0.9892 0.0000 26 H 0.9429 1.0000 0.0571 0.9814 0.9813 0.0001 27 H 0.9468 1.0000 0.0532 0.9821 0.9821 0.0000 28 H 0.9704 1.0000 0.0296 0.9890 0.9889 0.0000 29 H 0.9717 1.0000 0.0283 0.9890 0.9890 0.0000 30 H 0.9409 1.0000 0.0591 0.9812 0.9811 0.0001 31 H 0.9475 1.0000 0.0525 0.9821 0.9821 0.0000 32 H 0.9725 1.0000 0.0275 0.9894 0.9894 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.2003 B( 0-C , 2-C ) : 1.0096 B( 0-C , 5-C ) : 1.3874 B( 1-C , 4-C ) : 1.1977 B( 1-C , 8-C ) : 1.2456 B( 2-C , 3-C ) : 1.0120 B( 2-C , 13-C ) : 1.0582 B( 2-C , 14-H ) : 0.9307 B( 3-C , 4-C ) : 1.1997 B( 3-C , 9-C ) : 1.3858 B( 4-C , 12-C ) : 1.2482 B( 5-C , 6-C ) : 1.3232 B( 5-C , 32-H ) : 1.0010 B( 6-C , 7-C ) : 1.2698 B( 6-C , 30-H ) : 0.9761 B( 7-C , 8-C ) : 1.4609 B( 7-C , 31-H ) : 0.9769 B( 8-C , 29-H ) : 0.9842 B( 9-C , 10-C ) : 1.3248 B( 9-C , 25-H ) : 1.0014 B( 10-C , 11-C ) : 1.2714 B( 10-C , 26-H ) : 0.9756 B( 11-C , 12-C ) : 1.4579 B( 11-C , 27-H ) : 0.9777 B( 12-C , 28-H ) : 0.9844 B( 13-C , 15-C ) : 1.3423 B( 13-C , 19-C ) : 1.2469 B( 15-C , 16-C ) : 1.3653 B( 15-C , 20-H ) : 0.9887 B( 16-C , 17-C ) : 1.3414 B( 16-C , 21-H ) : 0.9803 B( 17-C , 18-C ) : 1.3696 B( 17-C , 22-H ) : 0.9874 B( 18-C , 19-C ) : 1.3707 B( 18-C , 23-H ) : 0.9808 B( 19-C , 24-H ) : 0.9802 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 52 sec Total time .... 52.653 sec Sum of individual times .... 50.613 sec ( 96.1%) Fock matrix formation .... 46.931 sec ( 89.1%) XC integration .... 7.639 sec ( 16.3% of F) Basis function eval. .... 0.325 sec ( 4.3% of XC) Density eval. .... 0.492 sec ( 6.4% of XC) XC-Functional eval. .... 0.084 sec ( 1.1% of XC) XC-Potential eval. .... 0.818 sec ( 10.7% of XC) Diagonalization .... 1.237 sec ( 2.3%) Density matrix formation .... 0.096 sec ( 0.2%) Population analysis .... 0.187 sec ( 0.4%) Initial guess .... 0.456 sec ( 0.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.700 sec ( 1.3%) Grid generation .... 1.007 sec ( 1.9%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -730.103916474533 ------------------------- -------------------- ************************************************************ * 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 ... 33 Basis set dimensions ... 353 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 : -0.000440994 0.000917414 0.000842011 2 C : 0.002513912 0.000315562 0.000908486 3 C : 0.000028488 -0.000336127 -0.000482884 4 C : 0.000132665 0.000901294 0.000833104 5 C : -0.002660685 0.000523405 -0.000104037 6 C : 0.001828276 0.000833984 0.000866273 7 C : -0.000436283 -0.000201600 -0.000219712 8 C : 0.000828691 -0.000887223 -0.000186936 9 C : -0.001052926 -0.001325110 -0.000990961 10 C : -0.001953374 0.000968058 0.000100082 11 C : 0.000501826 -0.000285167 -0.000071347 12 C : -0.000690422 -0.000796357 -0.000491032 13 C : 0.001275656 -0.001412828 -0.000534876 14 C : 0.000636008 0.001185968 -0.002379502 15 H : 0.000024072 -0.000183858 -0.000310033 16 C : -0.000030268 -0.001370684 0.000129157 17 C : 0.000663119 0.001355431 -0.002759323 18 C : -0.000500492 0.000614094 0.002053812 19 C : -0.000079681 0.000714612 0.000157549 20 C : -0.000661449 -0.001341456 0.002941093 21 H : 0.000016966 -0.000367931 -0.000084436 22 H : -0.000033557 0.000122235 0.000115933 23 H : 0.000025312 0.000175122 -0.000063461 24 H : 0.000061569 -0.000064318 -0.000247431 25 H : 0.000025203 -0.000050003 -0.000078129 26 H : 0.000026682 -0.000159658 0.000065230 27 H : -0.000107126 0.000066026 -0.000113935 28 H : -0.000139612 0.000069751 -0.000021406 29 H : -0.000138669 0.000030584 0.000002542 30 H : 0.000118344 0.000030535 0.000029385 31 H : 0.000136169 0.000030384 -0.000049753 32 H : 0.000122897 0.000065886 0.000062099 33 H : -0.000040318 -0.000138024 0.000082440 Difference to translation invariance: : 0.0000000000 0.0000000000 -0.0000000000 Norm of the cartesian gradient ... 0.0086691788 RMS gradient ... 0.0008712853 MAX gradient ... 0.0029410927 ------- TIMINGS ------- Total SCF gradient time ... 9.151 sec One electron gradient .... 0.073 sec ( 0.8%) Prescreening matrices .... 0.053 sec ( 0.6%) Two electron gradient .... 6.885 sec ( 75.2%) XC gradient .... 1.785 sec ( 19.5%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... Phfluorenecation.gbw Electron density file ... Phfluorenecation.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.084328, 3.422078 0.049743) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.24845 -3.35722 0.86808 Nuclear contribution : 0.22646 2.57489 -0.88961 ----------------------------------------- Total Dipole Moment : -0.02199 -0.78233 -0.02152 ----------------------------------------- Magnitude (a.u.) : 0.78293 Magnitude (Debye) : 1.99006 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 33 Central differences ... used Number of displacements ... 198 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 ... >Phfluorenecation.lastscf Integral program output ... >Phfluorenecation.lastint Gradient program output ... >Phfluorenecation.lastgrad Dipole moment program output ... >Phfluorenecation.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: 25.72 cm**-1 7: 48.47 cm**-1 8: 57.61 cm**-1 9: 88.33 cm**-1 10: 132.68 cm**-1 11: 195.57 cm**-1 12: 216.70 cm**-1 13: 223.44 cm**-1 14: 269.16 cm**-1 15: 307.71 cm**-1 16: 406.88 cm**-1 17: 407.50 cm**-1 18: 422.69 cm**-1 19: 442.57 cm**-1 20: 465.97 cm**-1 21: 475.42 cm**-1 22: 510.81 cm**-1 23: 515.17 cm**-1 24: 600.64 cm**-1 25: 602.51 cm**-1 26: 615.18 cm**-1 27: 616.49 cm**-1 28: 651.01 cm**-1 29: 707.44 cm**-1 30: 718.29 cm**-1 31: 749.28 cm**-1 32: 759.95 cm**-1 33: 772.86 cm**-1 34: 776.88 cm**-1 35: 828.90 cm**-1 36: 830.52 cm**-1 37: 853.29 cm**-1 38: 863.85 cm**-1 39: 887.70 cm**-1 40: 902.86 cm**-1 41: 905.67 cm**-1 42: 952.72 cm**-1 43: 994.32 cm**-1 44: 994.39 cm**-1 45: 1003.89 cm**-1 46: 1007.24 cm**-1 47: 1009.76 cm**-1 48: 1028.41 cm**-1 49: 1029.59 cm**-1 50: 1031.01 cm**-1 51: 1032.13 cm**-1 52: 1032.96 cm**-1 53: 1050.41 cm**-1 54: 1102.95 cm**-1 55: 1120.12 cm**-1 56: 1127.67 cm**-1 57: 1157.02 cm**-1 58: 1166.63 cm**-1 59: 1167.48 cm**-1 60: 1172.84 cm**-1 61: 1179.55 cm**-1 62: 1182.97 cm**-1 63: 1194.59 cm**-1 64: 1204.78 cm**-1 65: 1251.81 cm**-1 66: 1272.90 cm**-1 67: 1303.47 cm**-1 68: 1333.97 cm**-1 69: 1361.62 cm**-1 70: 1417.19 cm**-1 71: 1423.84 cm**-1 72: 1425.00 cm**-1 73: 1452.14 cm**-1 74: 1477.38 cm**-1 75: 1496.72 cm**-1 76: 1509.01 cm**-1 77: 1514.72 cm**-1 78: 1530.50 cm**-1 79: 1559.04 cm**-1 80: 1595.43 cm**-1 81: 1607.71 cm**-1 82: 1635.53 cm**-1 83: 1642.84 cm**-1 84: 1666.99 cm**-1 85: 3031.72 cm**-1 86: 3191.49 cm**-1 87: 3194.23 cm**-1 88: 3204.49 cm**-1 89: 3205.55 cm**-1 90: 3206.51 cm**-1 91: 3212.76 cm**-1 92: 3213.20 cm**-1 93: 3215.54 cm**-1 94: 3220.91 cm**-1 95: 3221.14 cm**-1 96: 3221.26 cm**-1 97: 3226.16 cm**-1 98: 3227.66 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 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0.000646 -0.001367 0.012622 -0.016748 -0.006076 0.000488 24 -0.000676 -0.001237 0.016288 -0.011466 0.010225 -0.008686 25 0.001305 0.003256 -0.040272 0.030161 -0.021904 0.019742 26 0.000496 0.001334 -0.016221 0.012316 -0.008525 0.007794 27 -0.013361 0.000151 -0.008099 -0.008932 0.012361 0.011685 28 -0.032107 0.000416 -0.021863 -0.024438 0.040424 0.039136 29 -0.018245 0.000220 -0.012220 -0.013651 0.022024 0.021275 30 0.059933 0.000625 0.016107 0.013570 0.028571 0.034082 31 0.008484 0.000095 0.003853 0.004059 0.001361 0.002565 32 0.017458 0.000179 0.005463 0.004989 0.007010 0.008822 33 -0.027009 0.000332 0.015661 0.024623 -0.012639 -0.004829 34 0.024289 -0.000322 -0.018060 -0.026162 0.009142 0.001333 35 0.006272 -0.000092 -0.005541 -0.007646 0.001813 -0.000377 36 -0.004449 -0.000100 0.010805 0.008941 0.007284 0.006983 37 -0.018827 -0.000088 0.037637 0.033549 0.020694 0.021461 38 -0.010189 -0.000063 0.020756 0.018371 0.011680 0.012002 39 0.000023 0.000428 0.000028 -0.000026 -0.000014 0.000016 40 0.000189 -0.000771 -0.000039 0.000064 -0.000011 0.000023 41 -0.000073 -0.001868 -0.000083 0.000083 0.000007 -0.000027 42 -0.000539 0.000289 -0.000615 -0.000094 0.001101 0.000205 43 0.000119 0.000116 0.000029 0.000381 -0.000071 -0.000420 44 0.002225 -0.001176 -0.000228 0.000605 0.000024 -0.001941 45 0.000448 -0.004154 -0.000208 0.000258 -0.000053 0.000270 46 0.000230 -0.004549 -0.000224 0.000201 -0.000087 0.000408 47 -0.001901 0.017446 0.000900 -0.001094 0.000239 -0.001173 48 0.000163 -0.007749 -0.000345 0.000172 -0.000185 0.000947 49 -0.001147 0.047476 0.002184 -0.001162 0.000933 -0.005041 50 -0.000668 0.033087 0.001517 -0.000701 0.000749 -0.004037 51 0.000245 0.001240 0.000064 0.000081 0.000163 -0.000827 52 0.002528 -0.000550 -0.000012 0.001369 0.001586 -0.007685 53 -0.000989 -0.005235 -0.000243 -0.000327 -0.000661 0.003297 54 -0.000145 -0.014003 -0.000656 0.000877 0.000307 -0.001109 55 -0.000211 -0.007821 -0.000367 0.000425 0.000084 -0.000214 56 0.000610 0.058202 0.002742 -0.003646 -0.001285 0.004640 57 -0.000219 -0.002799 -0.000103 0.000173 0.000033 -0.000126 58 0.001230 0.021003 0.000966 -0.001300 -0.000433 0.001135 59 0.000968 0.012100 0.000571 -0.000717 -0.000238 0.000531 60 -0.005068 0.044522 0.002332 -0.002978 0.000532 -0.002789 61 -0.002359 0.023376 0.001209 -0.001395 0.000329 -0.001658 62 0.021238 -0.186839 -0.009741 0.012435 -0.002441 0.011846 63 -0.001992 0.088446 0.004030 -0.002093 0.001804 -0.009723 64 0.012019 -0.525495 -0.024133 0.012574 -0.010472 0.056954 65 0.008525 -0.377901 -0.017371 0.008996 -0.007612 0.041395 66 -0.003034 -0.002704 -0.000127 -0.001407 -0.001832 0.008885 67 -0.028927 -0.015997 -0.000907 -0.013807 -0.017208 0.084049 68 0.012131 0.011102 0.000586 0.005609 0.007244 -0.035495 69 0.001778 0.156986 0.007388 -0.009704 -0.003304 0.011845 70 0.000928 0.074694 0.003521 -0.004526 -0.001514 0.005320 71 -0.007269 -0.651232 -0.030696 0.040235 0.013825 -0.049249 72 0.002400 0.035198 0.001462 -0.002148 -0.000649 0.001632 73 -0.014112 -0.210742 -0.009691 0.012688 0.004238 -0.010066 74 -0.010406 -0.151412 -0.006997 0.009113 0.003051 -0.007073 75 0.128038 -0.001426 0.084007 0.093759 -0.146746 -0.140716 76 0.380966 -0.004366 0.251785 0.280831 -0.444911 -0.427494 77 0.210259 -0.002364 0.138833 0.154865 -0.245064 -0.235443 78 -0.691759 -0.006868 -0.188606 -0.159862 -0.308280 -0.370072 79 -0.097383 -0.000982 -0.027568 -0.024115 -0.041440 -0.050442 80 -0.201367 -0.001963 -0.055515 -0.047396 -0.088581 -0.106728 81 0.305011 -0.003527 -0.200474 -0.296548 0.123686 0.035305 82 -0.293870 0.003448 0.196448 0.289242 -0.117590 -0.031670 83 -0.080572 0.000963 0.054156 0.079631 -0.031729 -0.008065 84 0.065405 0.000429 -0.130989 -0.116294 -0.072451 -0.074751 85 0.215278 0.001149 -0.426027 -0.382431 -0.232898 -0.243109 86 0.119722 0.000655 -0.237093 -0.212628 -0.129704 -0.135226 87 0.006276 0.015635 -0.194457 0.146220 -0.105650 0.095506 88 -0.014455 -0.036816 0.456103 -0.344783 0.245821 -0.223412 89 -0.005728 -0.014669 0.181617 -0.137447 0.097653 -0.088860 90 0.052637 0.027180 -0.225123 0.174886 -0.293808 0.355815 91 -0.010315 -0.005422 0.045135 -0.035841 0.055377 -0.067869 92 0.005735 0.002921 -0.024003 0.018313 -0.033246 0.039800 93 -0.010946 0.021365 -0.199011 0.264048 0.102379 -0.015807 94 -0.011200 0.022595 -0.210456 0.277700 0.104373 -0.013742 95 -0.007702 0.015360 -0.143012 0.189073 0.071770 -0.009945 96 -0.016876 -0.008996 0.115188 -0.118360 -0.211886 0.204032 97 0.037347 0.019878 -0.255428 0.262405 0.473865 -0.456907 98 0.014270 0.007623 -0.097607 0.100274 0.181533 -0.175146 96 97 98 0 -0.000430 -0.000978 0.000445 1 0.000071 -0.000072 0.000136 2 -0.000074 -0.000271 0.000152 3 -0.000114 -0.001291 0.000934 4 0.000088 -0.001304 0.000743 5 0.000012 -0.000907 0.000547 6 0.000004 0.000027 -0.000005 7 -0.000030 -0.000039 0.000097 8 0.000024 -0.000042 0.000128 9 0.000285 -0.000658 -0.000888 10 0.000012 0.000004 0.000205 11 0.000053 -0.000109 -0.000082 12 0.000121 -0.000670 -0.001588 13 0.000042 0.000691 0.001335 14 0.000032 0.000193 0.000297 15 0.003179 0.005892 -0.002251 16 -0.007636 -0.015872 0.006207 17 -0.002971 -0.006305 0.002478 18 0.004830 0.028936 -0.011487 19 -0.000590 -0.006960 0.003066 20 0.000700 0.002541 -0.000865 21 -0.000371 0.036241 -0.018806 22 0.000163 0.035831 -0.017737 23 0.000006 0.024890 -0.012495 24 0.000723 -0.018545 0.013676 25 -0.001513 0.036064 -0.027946 26 -0.000587 0.013639 -0.010727 27 -0.001429 0.002630 0.003113 28 -0.004899 0.010541 0.012849 29 -0.002665 0.005599 0.006790 30 -0.003284 0.020366 0.024742 31 -0.000244 0.003614 0.004987 32 -0.000855 0.006281 0.007912 33 0.000131 0.025163 0.040253 34 0.000214 -0.023973 -0.036842 35 0.000127 -0.006488 -0.009631 36 -0.000294 -0.006096 -0.015392 37 -0.000740 -0.013647 -0.039506 38 -0.000424 -0.007962 -0.022597 39 0.000068 -0.000001 -0.000001 40 0.000801 0.000013 -0.000052 41 -0.000309 -0.000003 0.000015 42 -0.000215 0.000137 0.000313 43 -0.000542 0.000084 -0.000289 44 0.000923 0.000580 -0.001295 45 0.002533 0.000002 0.000006 46 0.003277 -0.000014 0.000030 47 -0.010601 -0.000005 0.000012 48 0.006567 -0.000083 0.000156 49 -0.035138 0.000412 -0.000891 50 -0.027968 0.000314 -0.000645 51 -0.006088 0.000063 -0.000144 52 -0.057919 0.000663 -0.001387 53 0.024330 -0.000275 0.000569 54 -0.010292 0.000076 -0.000175 55 -0.002614 0.000025 -0.000046 56 0.042836 -0.000342 0.000723 57 -0.001390 -0.000022 0.000029 58 0.011855 0.000070 -0.000197 59 0.006025 0.000062 -0.000190 60 -0.025988 -0.000080 0.000129 61 -0.014165 -0.000043 0.000075 62 0.108960 0.000267 -0.000489 63 -0.067149 0.000789 -0.001716 64 0.394020 -0.004707 0.010080 65 0.286238 -0.003394 0.007294 66 0.066569 -0.000792 0.001663 67 0.631262 -0.007427 0.015595 68 -0.266118 0.003145 -0.006600 69 0.110827 -0.000892 0.001908 70 0.050227 -0.000421 0.000909 71 -0.459987 0.003721 -0.007911 72 0.018418 0.000225 -0.000482 73 -0.110679 -0.001058 0.002865 74 -0.078725 -0.000756 0.002093 75 0.017611 -0.035764 -0.043391 76 0.053506 -0.110043 -0.133644 77 0.029507 -0.060528 -0.073474 78 0.034901 -0.223506 -0.269577 79 0.004770 -0.032318 -0.039628 80 0.010039 -0.065359 -0.079048 81 -0.000062 -0.273403 -0.425290 82 -0.000141 0.265165 0.411433 83 -0.000065 0.072784 0.112622 84 0.002619 0.047639 0.137600 85 0.008846 0.149875 0.441300 86 0.004884 0.083665 0.245911 87 -0.007402 0.172450 -0.134431 88 0.017549 -0.398682 0.311950 89 0.006990 -0.158174 0.123828 90 -0.051768 -0.314234 0.123254 91 0.009844 0.062785 -0.024904 92 -0.005765 -0.033816 0.013122 93 0.001635 -0.383667 0.192677 94 0.001328 -0.400332 0.200496 95 0.000987 -0.273285 0.136981 96 -0.037443 -0.073836 0.028704 97 0.083821 0.166750 -0.064882 98 0.032180 0.064029 -0.024910 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 25.72 0.173618 ( 0.341843 0.234486 0.042160) 7: 48.47 1.360709 ( -0.025836 1.166018 -0.021050) 8: 57.61 0.004124 ( -0.016354 0.019566 -0.058942) 9: 88.33 3.212269 ( 0.333654 1.256207 -1.234054) 10: 132.68 0.165795 ( -0.372604 -0.047663 -0.157129) 11: 195.57 8.684255 ( 0.048558 -2.869978 -0.667175) 12: 216.70 1.973260 ( 1.386219 0.144709 0.175263) 13: 223.44 2.335541 ( 0.012361 1.296803 0.808511) 14: 269.16 0.136836 ( 0.322479 0.149581 0.102315) 15: 307.71 5.318243 ( -0.014323 2.303792 0.102857) 16: 406.88 1.980886 ( -0.050798 0.977125 1.011698) 17: 407.50 0.149988 ( 0.234070 0.075888 -0.299065) 18: 422.69 11.683583 ( -0.234738 -3.291625 0.890892) 19: 442.57 4.618760 ( -0.040661 2.045047 0.659461) 20: 465.97 0.991319 ( 0.981196 -0.081175 0.148272) 21: 475.42 1.439973 ( 1.190362 0.043686 0.145263) 22: 510.81 0.015060 ( 0.072449 -0.065245 0.074528) 23: 515.17 0.931728 ( -0.962840 0.066802 -0.014325) 24: 600.64 10.141595 ( -0.071798 3.066229 0.857134) 25: 602.51 1.148126 ( -1.052461 -0.062713 -0.191101) 26: 615.18 8.054986 ( -1.144566 -2.041513 1.605360) 27: 616.49 26.066640 ( 4.933110 -0.310366 1.278570) 28: 651.01 5.424504 ( -0.244257 -1.630487 1.645101) 29: 707.44 26.729293 ( -5.061544 0.418062 -0.967102) 30: 718.29 7.178518 ( 0.635426 -1.276245 -2.268469) 31: 749.28 2.704337 ( 1.535559 0.415530 0.416812) 32: 759.95 54.431454 ( -0.090233 -7.376485 -0.103811) 33: 772.86 67.915549 ( 1.637239 3.150428 -7.437056) 34: 776.88 7.117257 ( 2.577573 0.087837 0.682392) 35: 828.90 1.721269 ( -1.286030 0.087460 -0.244432) 36: 830.52 57.632755 ( -0.300241 -7.474444 1.294332) 37: 853.29 0.731327 ( 0.780502 0.187851 0.294712) 38: 863.85 7.049522 ( 2.591445 -0.119321 0.565418) 39: 887.70 27.179797 ( 0.048865 5.209744 0.189668) 40: 902.86 0.979751 ( -0.040694 0.844303 -0.515022) 41: 905.67 0.200275 ( 0.392600 0.165868 0.136484) 42: 952.72 0.421696 ( 0.490688 -0.415427 -0.091336) 43: 994.32 2.400803 ( -0.182564 -1.202907 0.959421) 44: 994.39 0.230463 ( 0.280561 -0.334068 0.200369) 45: 1003.89 1.162618 ( -0.809091 0.700038 -0.133931) 46: 1007.24 35.264121 ( 0.185107 5.930257 -0.248805) 47: 1009.76 28.408839 ( -5.232159 0.066926 -1.014335) 48: 1028.41 0.900580 ( 0.689038 -0.652155 0.022384) 49: 1029.59 5.436959 ( 0.084473 -2.322222 -0.192633) 50: 1031.01 0.627724 ( -0.052524 -0.729504 0.304613) 51: 1032.13 9.639488 ( -0.372950 2.963819 -0.846269) 52: 1032.96 7.725739 ( 1.086897 2.549239 -0.213949) 53: 1050.41 12.001045 ( 0.147490 3.455558 -0.195994) 54: 1102.95 8.822714 ( -0.693450 -1.088342 2.675323) 55: 1120.12 21.669519 ( -0.165142 4.510288 1.139979) 56: 1127.67 10.913255 ( -3.234303 -0.209865 -0.639135) 57: 1157.02 21.994786 ( -4.580490 0.463204 -0.894056) 58: 1166.63 55.072530 ( 0.497415 7.386388 -0.516119) 59: 1167.48 4.616331 ( -0.126416 -2.095310 0.458285) 60: 1172.84 96.774712 ( -0.009848 9.805706 0.789147) 61: 1179.55 1.104299 ( 0.157641 1.036756 0.067712) 62: 1182.97 4.244937 ( 0.107413 2.015664 -0.412913) 63: 1194.59 2.659989 ( -0.053436 -1.048591 1.248035) 64: 1204.78 4.883071 ( 2.104360 0.527255 0.420404) 65: 1251.81 14.296092 ( 0.117460 3.769588 -0.269256) 66: 1272.90 41.496160 ( -0.507358 -6.222744 1.586253) 67: 1303.47 0.865834 ( 0.903035 -0.160886 0.156454) 68: 1333.97 1.016843 ( -0.200607 0.176986 0.972253) 69: 1361.62 13.933701 ( -0.153734 -3.628854 0.861095) 70: 1417.19 1.841347 ( -0.010009 -1.278590 0.454371) 71: 1423.84 2.802866 ( -0.178429 -1.597558 0.467801) 72: 1425.00 0.258602 ( 0.050423 0.468546 -0.191113) 73: 1452.14 20.960960 ( -4.491625 -0.036248 -0.885974) 74: 1477.38 12.140656 ( -0.859917 -0.269745 3.365774) 75: 1496.72 11.142971 ( 0.381535 -1.852367 -2.750662) 76: 1509.01 3.935450 ( -1.902869 -0.102681 -0.551359) 77: 1514.72 2.519171 ( 0.486664 0.427044 -1.449124) 78: 1530.50 49.511685 ( -0.186657 -7.033708 0.061580) 79: 1559.04 84.260731 ( 9.005939 -0.180181 1.766727) 80: 1595.43 55.043092 ( 0.144283 7.243563 -1.597832) 81: 1607.71 4.007045 ( 0.205413 -1.786863 -0.878618) 82: 1635.53 676.236429 ( -0.755667 -25.933444 1.766878) 83: 1642.84 195.757891 (-13.734036 0.076263 -2.669892) 84: 1666.99 29.608965 ( -0.420096 -5.291240 1.198024) 85: 3031.72 1.686647 ( -0.198100 -1.241362 0.326226) 86: 3191.49 1.958192 ( 0.128783 1.382789 0.171761) 87: 3194.23 0.271057 ( 0.030996 0.417178 -0.309934) 88: 3204.49 1.835993 ( -0.141269 -1.340337 0.139763) 89: 3205.55 0.635438 ( -0.138604 -0.782124 -0.067143) 90: 3206.51 0.801225 ( 0.010270 0.894513 -0.031077) 91: 3212.76 0.664494 ( -0.075897 -0.633188 0.507747) 92: 3213.20 0.040498 ( -0.082598 0.163194 0.083923) 93: 3215.54 0.141340 ( 0.021646 0.354651 0.122859) 94: 3220.91 0.408392 ( -0.618212 0.119022 -0.109725) 95: 3221.14 3.605533 ( 0.100230 -1.736886 -0.760733) 96: 3221.26 2.872928 ( -0.155388 -1.659782 0.306439) 97: 3226.16 1.520750 ( -1.087352 -0.343686 -0.469356) 98: 3227.66 1.300278 ( -0.408853 0.788010 0.715652) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 93 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 242.32 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (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. 25.72 E(vib) ... 0.56 freq. 48.47 E(vib) ... 0.53 freq. 57.61 E(vib) ... 0.51 freq. 88.33 E(vib) ... 0.48 freq. 132.68 E(vib) ... 0.42 freq. 195.57 E(vib) ... 0.36 freq. 216.70 E(vib) ... 0.34 freq. 223.44 E(vib) ... 0.33 freq. 269.16 E(vib) ... 0.29 freq. 307.71 E(vib) ... 0.26 freq. 406.88 E(vib) ... 0.19 freq. 407.50 E(vib) ... 0.19 freq. 422.69 E(vib) ... 0.18 freq. 442.57 E(vib) ... 0.17 freq. 465.97 E(vib) ... 0.16 freq. 475.42 E(vib) ... 0.15 freq. 510.81 E(vib) ... 0.14 freq. 515.17 E(vib) ... 0.13 freq. 600.64 E(vib) ... 0.10 freq. 602.51 E(vib) ... 0.10 freq. 615.18 E(vib) ... 0.10 freq. 616.49 E(vib) ... 0.09 freq. 651.01 E(vib) ... 0.08 freq. 707.44 E(vib) ... 0.07 freq. 718.29 E(vib) ... 0.07 freq. 749.28 E(vib) ... 0.06 freq. 759.95 E(vib) ... 0.06 freq. 772.86 E(vib) ... 0.05 freq. 776.88 E(vib) ... 0.05 freq. 828.90 E(vib) ... 0.04 freq. 830.52 E(vib) ... 0.04 freq. 853.29 E(vib) ... 0.04 freq. 863.85 E(vib) ... 0.04 freq. 887.70 E(vib) ... 0.04 freq. 902.86 E(vib) ... 0.03 freq. 905.67 E(vib) ... 0.03 freq. 952.72 E(vib) ... 0.03 freq. 994.32 E(vib) ... 0.02 freq. 994.39 E(vib) ... 0.02 freq. 1003.89 E(vib) ... 0.02 freq. 1007.24 E(vib) ... 0.02 freq. 1009.76 E(vib) ... 0.02 freq. 1028.41 E(vib) ... 0.02 freq. 1029.59 E(vib) ... 0.02 freq. 1031.01 E(vib) ... 0.02 freq. 1032.13 E(vib) ... 0.02 freq. 1032.96 E(vib) ... 0.02 freq. 1050.41 E(vib) ... 0.02 freq. 1102.95 E(vib) ... 0.02 freq. 1120.12 E(vib) ... 0.01 freq. 1127.67 E(vib) ... 0.01 freq. 1157.02 E(vib) ... 0.01 freq. 1166.63 E(vib) ... 0.01 freq. 1167.48 E(vib) ... 0.01 freq. 1172.84 E(vib) ... 0.01 freq. 1179.55 E(vib) ... 0.01 freq. 1182.97 E(vib) ... 0.01 freq. 1194.59 E(vib) ... 0.01 freq. 1204.78 E(vib) ... 0.01 freq. 1251.81 E(vib) ... 0.01 freq. 1272.90 E(vib) ... 0.01 freq. 1303.47 E(vib) ... 0.01 freq. 1333.97 E(vib) ... 0.01 freq. 1361.62 E(vib) ... 0.01 freq. 1417.19 E(vib) ... 0.00 freq. 1423.84 E(vib) ... 0.00 freq. 1425.00 E(vib) ... 0.00 freq. 1452.14 E(vib) ... 0.00 freq. 1477.38 E(vib) ... 0.00 freq. 1496.72 E(vib) ... 0.00 freq. 1509.01 E(vib) ... 0.00 freq. 1514.72 E(vib) ... 0.00 freq. 1530.50 E(vib) ... 0.00 freq. 1559.04 E(vib) ... 0.00 freq. 1595.43 E(vib) ... 0.00 freq. 1607.71 E(vib) ... 0.00 freq. 1635.53 E(vib) ... 0.00 freq. 1642.84 E(vib) ... 0.00 freq. 1666.99 E(vib) ... 0.00 freq. 3031.72 E(vib) ... 0.00 freq. 3191.49 E(vib) ... 0.00 freq. 3194.23 E(vib) ... 0.00 freq. 3204.49 E(vib) ... 0.00 freq. 3205.55 E(vib) ... 0.00 freq. 3206.51 E(vib) ... 0.00 freq. 3212.76 E(vib) ... 0.00 freq. 3213.20 E(vib) ... 0.00 freq. 3215.54 E(vib) ... 0.00 freq. 3220.91 E(vib) ... 0.00 freq. 3221.14 E(vib) ... 0.00 freq. 3221.26 E(vib) ... 0.00 freq. 3226.16 E(vib) ... 0.00 freq. 3227.66 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 ... -730.10391648 Eh Zero point energy ... 0.26898230 Eh 168.79 kcal/mol Thermal vibrational correction ... 0.01107832 Eh 6.95 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 -729.82102331 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01391086 Eh 8.73 kcal/mol Non-thermal (ZPE) correction 0.26898230 Eh 168.79 kcal/mol ----------------------------------------------------------------------- Total correction 0.28289316 Eh 177.52 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -729.82102331 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -729.82007910 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 ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.01877678 Eh 11.78 kcal/mol Rotational entropy ... 0.01476504 Eh 9.27 kcal/mol Translational entropy ... 0.02012477 Eh 12.63 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.05432105 Eh 34.09 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 = 4141393.3134571 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= 4141393.3135 T*S(rot)= 9.92 kcal/mol T*S(tot)= 34.74 kcal/mol sn= 2 qrot/sn= 2070696.6567 T*S(rot)= 9.51 kcal/mol T*S(tot)= 34.33 kcal/mol sn= 3 qrot/sn= 1380464.4378 T*S(rot)= 9.27 kcal/mol T*S(tot)= 34.09 kcal/mol sn= 4 qrot/sn= 1035348.3284 T*S(rot)= 9.09 kcal/mol T*S(tot)= 33.92 kcal/mol sn= 5 qrot/sn= 828278.6627 T*S(rot)= 8.96 kcal/mol T*S(tot)= 33.78 kcal/mol sn= 6 qrot/sn= 690232.2189 T*S(rot)= 8.85 kcal/mol T*S(tot)= 33.68 kcal/mol sn= 7 qrot/sn= 591627.6162 T*S(rot)= 8.76 kcal/mol T*S(tot)= 33.58 kcal/mol sn= 8 qrot/sn= 517674.1642 T*S(rot)= 8.68 kcal/mol T*S(tot)= 33.51 kcal/mol sn= 9 qrot/sn= 460154.8126 T*S(rot)= 8.61 kcal/mol T*S(tot)= 33.44 kcal/mol sn=10 qrot/sn= 414139.3313 T*S(rot)= 8.55 kcal/mol T*S(tot)= 33.37 kcal/mol sn=11 qrot/sn= 376490.3012 T*S(rot)= 8.50 kcal/mol T*S(tot)= 33.32 kcal/mol sn=12 qrot/sn= 345116.1095 T*S(rot)= 8.44 kcal/mol T*S(tot)= 33.27 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -729.82007910 Eh Total entropy correction ... -0.05432105 Eh -34.09 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -729.87440015 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.22951632 Eh 144.02 kcal/mol Total Time for Numerical Frequencies : 3982.397 sec Time for Reference State(s) : 19.718 sec Time for Displacements : 3946.805 sec Timings for individual modules: Sum of individual times ... 96.968 sec (= 1.616 min) GTO integral calculation ... 7.063 sec (= 0.118 min) 7.3 % SCF iterations ... 66.271 sec (= 1.105 min) 68.3 % SCF Gradient evaluation ... 23.634 sec (= 0.394 min) 24.4 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 7 minutes 46 seconds 810 msec