***************** * 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 = tBufluorenecation.inp | 1> # tBufluorene 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 -2.58470018823081 2.07973295087866 -0.70249512362689 | 15> C -2.44107955353934 0.73911043761137 -0.21888911636552 | 16> C -1.30701437118574 2.84767589630917 -0.50445233553826 newGTO "def2-TZVPP" end | 17> C -0.36120798202033 1.74253950567105 -0.12456812736406 | 18> C -1.08426234479873 0.53335792113534 0.13382410511050 | 19> C -3.77492228165525 2.45593987733413 -1.29291325666314 | 20> C -4.82849642192527 1.53364452493221 -1.32911729899161 | 21> C -4.70611373344796 0.23238063891365 -0.79504064313696 | 22> C -3.51439789729966 -0.17947840774521 -0.24438759493571 | 23> C 1.01739886197411 1.73007321011554 -0.04682761137286 | 24> C 1.65727978094743 0.55204136281381 0.35864303300576 | 25> C 0.93888042926951 -0.62192408368880 0.67436766160105 | 26> C -0.43168119311238 -0.64627561790773 0.55717889083780 | 27> H 1.61331395755884 2.60706655339566 -0.29808668881091 | 28> H 2.74767641949270 0.53980326809500 0.43432106436481 | 29> H 1.48198232197216 -1.51400299082217 0.99170115072445 | 30> H -0.99894293516765 -1.55518596171201 0.76473511035333 | 31> H -3.39202546979526 -1.19227261137119 0.14283940535539 | 32> H -5.77618166206868 1.82972968911976 -1.78534359572661 | 33> H -5.55799164220893 -0.44856268046719 -0.84302664479680 | 34> H -3.90916719717686 3.44326017567665 -1.73330460780404 | 35> C -1.40772090443871 4.00735399331895 0.55878168967035 | 36> H -0.99204131984561 3.31697980507697 -1.44318744551090 | 37> C -0.04470653344834 4.67835209813553 0.70885912413012 | 38> H 0.69597269903910 4.02524114010951 1.18827944991915 | 39> H -0.14513618607230 5.56897337790798 1.34609552621562 | 40> H 0.35597440279773 5.01069515927402 -0.26055955392432 | 41> C -2.40115042502309 5.05600256094047 0.06611264969817 | 42> H -2.38526399410742 5.92290420353200 0.74265535038459 | 43> H -3.43331239651160 4.68391052028529 0.04857266994815 | 44> H -2.14328906300782 5.41743862462996 -0.94092507522664 | 45> C -1.86124732528718 3.46175850388574 1.90838554503771 | 46> H -1.16281226020073 2.71017379092212 2.30632487124166 | 47> H -2.85883669637879 3.00145915007121 1.85345362491105 | 48> H -1.91768689509714 4.27898341362254 2.64187379728559 | 49> * | 50> | 51> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -2.584700 2.079733 -0.702495 C -2.441080 0.739110 -0.218889 C -1.307014 2.847676 -0.504452 C -0.361208 1.742540 -0.124568 C -1.084262 0.533358 0.133824 C -3.774922 2.455940 -1.292913 C -4.828496 1.533645 -1.329117 C -4.706114 0.232381 -0.795041 C -3.514398 -0.179478 -0.244388 C 1.017399 1.730073 -0.046828 C 1.657280 0.552041 0.358643 C 0.938880 -0.621924 0.674368 C -0.431681 -0.646276 0.557179 H 1.613314 2.607067 -0.298087 H 2.747676 0.539803 0.434321 H 1.481982 -1.514003 0.991701 H -0.998943 -1.555186 0.764735 H -3.392025 -1.192273 0.142839 H -5.776182 1.829730 -1.785344 H -5.557992 -0.448563 -0.843027 H -3.909167 3.443260 -1.733305 C -1.407721 4.007354 0.558782 H -0.992041 3.316980 -1.443187 C -0.044707 4.678352 0.708859 H 0.695973 4.025241 1.188279 H -0.145136 5.568973 1.346096 H 0.355974 5.010695 -0.260560 C -2.401150 5.056003 0.066113 H -2.385264 5.922904 0.742655 H -3.433312 4.683911 0.048573 H -2.143289 5.417439 -0.940925 C -1.861247 3.461759 1.908386 H -1.162812 2.710174 2.306325 H -2.858837 3.001459 1.853454 H -1.917687 4.278983 2.641874 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -4.884375 3.930126 -1.327523 1 C 6.0000 0 12.011 -4.612972 1.396716 -0.413640 2 C 6.0000 0 12.011 -2.469899 5.381328 -0.953277 3 C 6.0000 0 12.011 -0.682584 3.292922 -0.235400 4 C 6.0000 0 12.011 -2.048959 1.007900 0.252891 5 C 6.0000 0 12.011 -7.133569 4.641054 -2.443252 6 C 6.0000 0 12.011 -9.124536 2.898168 -2.511668 7 C 6.0000 0 12.011 -8.893266 0.439136 -1.502409 8 C 6.0000 0 12.011 -6.641250 -0.339165 -0.461826 9 C 6.0000 0 12.011 1.922605 3.269365 -0.088491 10 C 6.0000 0 12.011 3.131805 1.043207 0.677737 11 C 6.0000 0 12.011 1.774227 -1.175266 1.274370 12 C 6.0000 0 12.011 -0.815759 -1.221284 1.052916 13 H 1.0000 0 1.008 3.048722 4.926642 -0.563302 14 H 1.0000 0 1.008 5.192356 1.020080 0.820748 15 H 1.0000 0 1.008 2.800541 -2.861051 1.874044 16 H 1.0000 0 1.008 -1.887729 -2.938876 1.445140 17 H 1.0000 0 1.008 -6.409999 -2.253069 0.269927 18 H 1.0000 0 1.008 -10.915401 3.457688 -3.373810 19 H 1.0000 0 1.008 -10.503082 -0.847661 -1.593089 20 H 1.0000 0 1.008 -7.387255 6.506819 -3.275471 21 C 6.0000 0 12.011 -2.660207 7.572802 1.055944 22 H 1.0000 0 1.008 -1.874686 6.268183 -2.727229 23 C 6.0000 0 12.011 -0.084483 8.840804 1.339550 24 H 1.0000 0 1.008 1.315198 7.606603 2.245523 25 H 1.0000 0 1.008 -0.274268 10.523835 2.543752 26 H 1.0000 0 1.008 0.672694 9.468842 -0.492386 27 C 6.0000 0 12.011 -4.537517 9.554460 0.124935 28 H 1.0000 0 1.008 -4.507496 11.192667 1.403415 29 H 1.0000 0 1.008 -6.488020 8.851308 0.091789 30 H 1.0000 0 1.008 -4.050229 10.237475 -1.778091 31 C 6.0000 0 12.011 -3.517248 6.541776 3.606326 32 H 1.0000 0 1.008 -2.197397 5.121486 4.358322 33 H 1.0000 0 1.008 -5.402418 5.671936 3.502520 34 H 1.0000 0 1.008 -3.623903 8.086107 4.992418 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 1.432400216437 0.00000000 0.00000000 C 1 2 0 1.503807953307 110.38301806 0.00000000 C 3 1 2 1.503392224045 101.09325537 10.85882894 C 2 1 3 1.416931068392 108.41881691 352.75449481 C 1 2 3 1.380852582648 119.06296315 177.72709055 C 6 1 2 1.400699082169 118.68515039 3.61022703 C 7 6 1 1.411914692120 122.13232124 359.32997419 C 8 7 6 1.375875462364 120.15556574 358.38963375 C 4 3 1 1.380853296574 130.46275892 166.56899060 C 10 4 3 1.400575976938 118.68662539 179.09360145 C 11 10 4 1.412081633325 122.11142551 0.71826422 C 12 11 10 1.375778094737 120.16508643 1.62718043 H 10 4 3 1.089661988554 121.71829919 358.69234152 H 11 10 4 1.093088177936 119.02590507 180.76747493 H 12 11 10 1.091542480039 119.42742577 180.37195168 H 13 12 11 1.091321896295 121.08865752 177.91554824 H 9 8 7 1.091179114383 121.13138807 182.05125578 H 7 6 1 1.092664711918 118.99561238 179.33806183 H 8 7 6 1.091642080537 119.38169621 179.69783769 H 6 1 2 1.089388640946 121.73464969 184.02717968 C 3 1 2 1.576534708430 114.21625292 247.70684954 H 3 1 2 1.095754438070 110.49451723 127.89581538 C 22 3 1 1.526620407478 109.42547635 177.99474694 H 24 22 3 1.097726513168 112.57273847 291.12653915 H 24 22 3 1.099710239678 109.35324112 172.48491162 H 24 22 3 1.100349806343 111.79330563 53.67435555 C 22 3 1 1.526200777647 109.22593079 296.16649287 H 28 22 3 1.099764003078 109.48912873 186.76579216 H 28 22 3 1.097323321996 112.60869740 67.98680308 H 28 22 3 1.100569620505 111.62397426 305.66966243 C 22 3 1 1.524726604648 110.65478774 57.09712777 H 32 22 3 1.100475728148 112.06635464 60.15441725 H 32 22 3 1.100035255929 112.04141850 298.65539987 H 32 22 3 1.099566730272 109.86299442 179.45799315 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000000000 0.00000000 0.00000000 C 1 0 0 2.706844123235 0.00000000 0.00000000 C 1 2 0 2.841785189762 110.38301806 0.00000000 C 3 1 2 2.840999575312 101.09325537 10.85882894 C 2 1 3 2.677611669906 108.41881691 352.75449481 C 1 2 3 2.609433212523 119.06296315 177.72709055 C 6 1 2 2.646937661334 118.68515039 3.61022703 C 7 6 1 2.668132092566 122.13232124 359.32997419 C 8 7 6 2.600027818250 120.15556574 358.38963375 C 4 3 1 2.609434561648 130.46275892 166.56899060 C 10 4 3 2.646705026162 118.68662539 179.09360145 C 11 10 4 2.668447565725 122.11142551 0.71826422 C 12 11 10 2.599843820101 120.16508643 1.62718043 H 10 4 3 2.059162736910 121.71829919 358.69234152 H 11 10 4 2.065637296526 119.02590507 180.76747493 H 12 11 10 2.062716350814 119.42742577 180.37195168 H 13 12 11 2.062299507950 121.08865752 177.91554824 H 9 8 7 2.062029689239 121.13138807 182.05125578 H 7 6 1 2.064837061724 118.99561238 179.33806183 H 8 7 6 2.062904568479 119.38169621 179.69783769 H 6 1 2 2.058646184793 121.73464969 184.02717968 C 3 1 2 2.979218839555 114.21625292 247.70684954 H 3 1 2 2.070675797981 110.49451723 127.89581538 C 22 3 1 2.884894480588 109.42547635 177.99474694 H 24 22 3 2.074402479831 112.57273847 291.12653915 H 24 22 3 2.078151179660 109.35324112 172.48491162 H 24 22 3 2.079359785501 111.79330563 53.67435555 C 22 3 1 2.884101495130 109.22593079 296.16649287 H 28 22 3 2.078252777763 109.48912873 186.76579216 H 28 22 3 2.073640558937 112.60869740 67.98680308 H 28 22 3 2.079775174067 111.62397426 305.66966243 C 22 3 1 2.881315711887 110.65478774 57.09712777 H 32 22 3 2.079597743227 112.06635464 60.15441725 H 32 22 3 2.078765371363 112.04141850 298.65539987 H 32 22 3 2.077879986185 109.86299442 179.45799315 --------------------- 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 13H basis set group => 3 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21C basis set group => 1 Atom 22H basis set group => 3 Atom 23C basis set group => 1 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27C basis set group => 1 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31C basis set group => 1 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H 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 ... 302 # of primitive gaussian functions ... 556 # of contracted shells ... 161 # of contracted basis functions ... 345 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 .... tBufluorenecation Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 2 Number of Electrons NEL .... 119 Basis Dimension Dim .... 345 Nuclear Repulsion ENuc .... 1176.6729408033 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 ... 2.392e-04 Time for diagonalization ... 0.032 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.025 sec Total time needed ... 0.058 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) ... 42444 ( 0.0 sec) # of grid points (after weights+screening) ... 37475 ( 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 ... 37475 Total number of batches ... 601 Average number of points per batch ... 62 Average number of grid points per atom ... 1071 Average number of shells per batch ... 117.65 (73.08%) Average number of basis functions per batch ... 252.09 (73.07%) Average number of large shells per batch ... 91.35 (77.64%) Average number of large basis fcns per batch ... 194.30 (77.08%) Maximum spatial batch extension ... 3.71, 4.12, 5.73 au Average spatial batch extension ... 0.07, 0.07, 0.08 au Time for grid setup = 0.135 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 = 119.990611509 EX = -80.846578739 EC = -3.983855698 EX+EC = -84.830434437 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.5 sec) ------------------ -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -656.3856110836 0.000000000000 0.00932398 0.00018420 0.0987693 0.045991788 1 -656.4230099165 -0.037398832856 0.00949170 0.00019083 0.0886146 0.038014027 2 -656.4452424819 -0.022232565454 0.01054253 0.00028826 0.0701751 0.030405178 3 -656.4695142164 -0.024271734457 0.01605827 0.00043269 0.0410287 0.018573780 4 -656.4846961901 -0.015181973700 0.00218585 0.00003688 0.0015724 0.001153551 5 -656.4847990487 -0.000102858610 0.00128534 0.00002526 0.0005975 0.000445331 6 -656.4848233242 -0.000024275511 0.00066264 0.00001041 0.0003713 0.000312406 *** 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 7 -656.48482885 -0.0000055307 0.000279 0.000279 0.000654 0.000008 *** Restarting incremental Fock matrix formation *** 8 -656.48483099 -0.0000021353 0.000308 0.001495 0.000894 0.000012 9 -656.48482381 0.0000071848 0.000675 0.001194 0.000504 0.000008 10 -656.48483294 -0.0000091380 0.000082 0.000328 0.000239 0.000003 11 -656.48483278 0.0000001613 0.000080 0.000164 0.000138 0.000002 12 -656.48483319 -0.0000004112 0.000018 0.000125 0.000052 0.000001 13 -656.48483319 0.0000000035 0.000028 0.000082 0.000033 0.000000 14 -656.48483321 -0.0000000213 0.000006 0.000018 0.000011 0.000000 15 -656.48483320 0.0000000070 0.000006 0.000012 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 16 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) ... 166696 ( 0.0 sec) # of grid points (after weights+screening) ... 144016 ( 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 ... 144016 Total number of batches ... 2266 Average number of points per batch ... 63 Average number of grid points per atom ... 4115 Average number of shells per batch ... 115.26 (71.59%) Average number of basis functions per batch ... 245.67 (71.21%) Average number of large shells per batch ... 87.91 (76.28%) Average number of large basis fcns per batch ... 185.09 (75.34%) Maximum spatial batch extension ... 3.87, 3.67, 6.58 au Average spatial batch extension ... 0.04, 0.04, 0.05 au Final grid set up in 0.8 sec Final integration ... done ( 1.1 sec) Change in XC energy ... 0.000132110 Integrated number of electrons ... 118.999887710 Previous integrated no of electrons ... 118.999622345 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -656.48470110 Eh -17863.85690 eV Components: Nuclear Repulsion : 1176.67294080 Eh 32018.89853 eV Electronic Energy : -1833.15764190 Eh -49882.75543 eV One Electron Energy: -3205.67430204 Eh -87230.83249 eV Two Electron Energy: 1372.51666013 Eh 37348.07706 eV Virial components: Potential Energy : -1306.80946702 Eh -35560.09344 eV Kinetic Energy : 650.32476592 Eh 17696.23654 eV Virial Ratio : 2.00947209 DFT components: N(Alpha) : 59.999944379265 electrons N(Beta) : 58.999943331207 electrons N(Total) : 118.999887710472 electrons E(X) : -81.550604866010 Eh E(C) : -4.662659551015 Eh E(XC) : -86.213264417025 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -6.3064e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.8031e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.8046e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 4.4653e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0037e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (tBufluorenecation.gbw) **** **** DENSITY FILE WAS UPDATED (tBufluorenecation.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (tBufluorenecation.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 : 0.760034 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.010034 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.234345 -278.4907 1 1.0000 -10.234118 -278.4845 2 1.0000 -10.230568 -278.3879 3 1.0000 -10.230430 -278.3842 4 1.0000 -10.227560 -278.3061 5 1.0000 -10.227180 -278.2957 6 1.0000 -10.218627 -278.0630 7 1.0000 -10.218465 -278.0586 8 1.0000 -10.211262 -277.8626 9 1.0000 -10.211232 -277.8617 10 1.0000 -10.208193 -277.7791 11 1.0000 -10.208141 -277.7776 12 1.0000 -10.197826 -277.4969 13 1.0000 -10.195448 -277.4323 14 1.0000 -10.151696 -276.2417 15 1.0000 -10.150278 -276.2031 16 1.0000 -10.150193 -276.2008 17 1.0000 -1.031590 -28.0710 18 1.0000 -0.980288 -26.6750 19 1.0000 -0.944942 -25.7132 20 1.0000 -0.916192 -24.9308 21 1.0000 -0.887671 -24.1548 22 1.0000 -0.877792 -23.8859 23 1.0000 -0.847962 -23.0742 24 1.0000 -0.814461 -22.1626 25 1.0000 -0.776916 -21.1410 26 1.0000 -0.769762 -20.9463 27 1.0000 -0.768521 -20.9125 28 1.0000 -0.725606 -19.7447 29 1.0000 -0.718400 -19.5487 30 1.0000 -0.709667 -19.3110 31 1.0000 -0.663430 -18.0529 32 1.0000 -0.631669 -17.1886 33 1.0000 -0.629902 -17.1405 34 1.0000 -0.625815 -17.0293 35 1.0000 -0.593769 -16.1573 36 1.0000 -0.587137 -15.9768 37 1.0000 -0.577138 -15.7047 38 1.0000 -0.573489 -15.6054 39 1.0000 -0.564804 -15.3691 40 1.0000 -0.558494 -15.1974 41 1.0000 -0.554550 -15.0901 42 1.0000 -0.534929 -14.5562 43 1.0000 -0.531783 -14.4706 44 1.0000 -0.516091 -14.0435 45 1.0000 -0.508897 -13.8478 46 1.0000 -0.502574 -13.6757 47 1.0000 -0.497532 -13.5385 48 1.0000 -0.487671 -13.2702 49 1.0000 -0.481614 -13.1054 50 1.0000 -0.469955 -12.7881 51 1.0000 -0.468610 -12.7515 52 1.0000 -0.460041 -12.5184 53 1.0000 -0.451251 -12.2792 54 1.0000 -0.442888 -12.0516 55 1.0000 -0.432307 -11.7637 56 1.0000 -0.430029 -11.7017 57 1.0000 -0.409735 -11.1495 58 1.0000 -0.398213 -10.8359 59 1.0000 -0.380935 -10.3658 60 0.0000 -0.227235 -6.1834 61 0.0000 -0.192575 -5.2402 62 0.0000 -0.173318 -4.7162 63 0.0000 -0.150703 -4.1008 64 0.0000 -0.078147 -2.1265 65 0.0000 -0.072727 -1.9790 66 0.0000 -0.070718 -1.9243 67 0.0000 -0.059583 -1.6213 68 0.0000 -0.050797 -1.3823 69 0.0000 -0.031514 -0.8575 70 0.0000 -0.022379 -0.6090 71 0.0000 -0.021315 -0.5800 72 0.0000 -0.016126 -0.4388 73 0.0000 -0.009840 -0.2678 74 0.0000 -0.008237 -0.2241 75 0.0000 -0.006170 -0.1679 76 0.0000 0.001984 0.0540 77 0.0000 0.012446 0.3387 78 0.0000 0.015963 0.4344 79 0.0000 0.025605 0.6967 80 0.0000 0.036475 0.9925 81 0.0000 0.039764 1.0820 82 0.0000 0.043356 1.1798 83 0.0000 0.056734 1.5438 84 0.0000 0.058623 1.5952 85 0.0000 0.070451 1.9171 86 0.0000 0.077270 2.1026 87 0.0000 0.080339 2.1861 88 0.0000 0.083965 2.2848 89 0.0000 0.085617 2.3298 90 0.0000 0.105552 2.8722 91 0.0000 0.107404 2.9226 92 0.0000 0.116579 3.1723 93 0.0000 0.121800 3.3143 94 0.0000 0.134140 3.6501 95 0.0000 0.141914 3.8617 96 0.0000 0.153698 4.1823 97 0.0000 0.171840 4.6760 98 0.0000 0.179783 4.8922 99 0.0000 0.192258 5.2316 100 0.0000 0.193561 5.2671 101 0.0000 0.203649 5.5416 102 0.0000 0.221996 6.0408 103 0.0000 0.222914 6.0658 104 0.0000 0.243017 6.6128 105 0.0000 0.251841 6.8529 106 0.0000 0.267445 7.2776 107 0.0000 0.273755 7.4493 108 0.0000 0.282629 7.6907 109 0.0000 0.286624 7.7994 110 0.0000 0.299037 8.1372 111 0.0000 0.303099 8.2477 112 0.0000 0.303943 8.2707 113 0.0000 0.321563 8.7502 114 0.0000 0.324495 8.8300 115 0.0000 0.330369 8.9898 116 0.0000 0.331453 9.0193 117 0.0000 0.339131 9.2282 118 0.0000 0.350434 9.5358 119 0.0000 0.355379 9.6704 120 0.0000 0.363129 9.8812 121 0.0000 0.373892 10.1741 122 0.0000 0.393907 10.7187 123 0.0000 0.399332 10.8664 124 0.0000 0.408602 11.1186 125 0.0000 0.412781 11.2323 126 0.0000 0.426940 11.6176 127 0.0000 0.442154 12.0316 128 0.0000 0.458516 12.4769 129 0.0000 0.461839 12.5673 130 0.0000 0.466491 12.6939 131 0.0000 0.477504 12.9935 132 0.0000 0.484768 13.1912 133 0.0000 0.489451 13.3186 134 0.0000 0.495538 13.4843 135 0.0000 0.499505 13.5922 136 0.0000 0.502752 13.6806 137 0.0000 0.504951 13.7404 138 0.0000 0.510076 13.8799 139 0.0000 0.515033 14.0148 140 0.0000 0.525278 14.2935 141 0.0000 0.528920 14.3926 142 0.0000 0.529581 14.4106 143 0.0000 0.536870 14.6090 144 0.0000 0.539682 14.6855 145 0.0000 0.542609 14.7651 146 0.0000 0.548823 14.9342 147 0.0000 0.556030 15.1303 148 0.0000 0.558067 15.1858 149 0.0000 0.563817 15.3423 150 0.0000 0.568619 15.4729 151 0.0000 0.576805 15.6957 152 0.0000 0.581119 15.8130 153 0.0000 0.581320 15.8185 154 0.0000 0.593126 16.1398 155 0.0000 0.598736 16.2924 156 0.0000 0.603771 16.4294 157 0.0000 0.607344 16.5267 158 0.0000 0.611397 16.6370 159 0.0000 0.629142 17.1198 160 0.0000 0.635571 17.2948 161 0.0000 0.644820 17.5464 162 0.0000 0.665155 18.0998 163 0.0000 0.672392 18.2967 164 0.0000 0.678091 18.4518 165 0.0000 0.685404 18.6508 166 0.0000 0.696133 18.9427 167 0.0000 0.717199 19.5160 168 0.0000 0.728145 19.8138 169 0.0000 0.748263 20.3613 170 0.0000 0.756822 20.5942 171 0.0000 0.768488 20.9116 172 0.0000 0.778564 21.1858 173 0.0000 0.802187 21.8286 174 0.0000 0.807095 21.9622 175 0.0000 0.827865 22.5274 176 0.0000 0.858552 23.3624 177 0.0000 0.881966 23.9995 178 0.0000 0.884600 24.0712 179 0.0000 0.911058 24.7912 180 0.0000 0.912449 24.8290 181 0.0000 0.963466 26.2172 182 0.0000 0.997862 27.1532 183 0.0000 0.999592 27.2003 184 0.0000 1.010881 27.5075 185 0.0000 1.025090 27.8941 186 0.0000 1.032703 28.1013 187 0.0000 1.047081 28.4925 188 0.0000 1.057522 28.7766 189 0.0000 1.064274 28.9604 190 0.0000 1.073172 29.2025 191 0.0000 1.079940 29.3867 192 0.0000 1.092215 29.7207 193 0.0000 1.097923 29.8760 194 0.0000 1.103872 30.0379 195 0.0000 1.112558 30.2742 196 0.0000 1.128880 30.7184 197 0.0000 1.139772 31.0148 198 0.0000 1.180977 32.1360 199 0.0000 1.191648 32.4264 200 0.0000 1.208966 32.8976 201 0.0000 1.218747 33.1638 202 0.0000 1.243999 33.8509 203 0.0000 1.266113 34.4527 204 0.0000 1.330322 36.1999 205 0.0000 1.346690 36.6453 206 0.0000 1.356252 36.9055 207 0.0000 1.384888 37.6847 208 0.0000 1.406189 38.2644 209 0.0000 1.406760 38.2799 210 0.0000 1.418521 38.5999 211 0.0000 1.437682 39.1213 212 0.0000 1.456801 39.6416 213 0.0000 1.463103 39.8131 214 0.0000 1.477959 40.2173 215 0.0000 1.479341 40.2549 216 0.0000 1.485608 40.4255 217 0.0000 1.512183 41.1486 218 0.0000 1.520533 41.3758 219 0.0000 1.521449 41.4007 220 0.0000 1.533207 41.7207 221 0.0000 1.550944 42.2033 222 0.0000 1.553181 42.2642 223 0.0000 1.557858 42.3915 224 0.0000 1.568938 42.6930 225 0.0000 1.574076 42.8328 226 0.0000 1.586994 43.1843 227 0.0000 1.594067 43.3768 228 0.0000 1.597234 43.4630 229 0.0000 1.605896 43.6987 230 0.0000 1.626575 44.2614 231 0.0000 1.640610 44.6433 232 0.0000 1.643256 44.7153 233 0.0000 1.656476 45.0750 234 0.0000 1.657853 45.1125 235 0.0000 1.670469 45.4558 236 0.0000 1.682761 45.7903 237 0.0000 1.685039 45.8522 238 0.0000 1.696226 46.1567 239 0.0000 1.706804 46.4445 240 0.0000 1.713311 46.6216 241 0.0000 1.720556 46.8187 242 0.0000 1.726438 46.9788 243 0.0000 1.738696 47.3123 244 0.0000 1.740264 47.3550 245 0.0000 1.761134 47.9229 246 0.0000 1.764746 48.0212 247 0.0000 1.771894 48.2157 248 0.0000 1.779234 48.4154 249 0.0000 1.792619 48.7796 250 0.0000 1.793446 48.8021 251 0.0000 1.805398 49.1274 252 0.0000 1.810292 49.2606 253 0.0000 1.823608 49.6229 254 0.0000 1.837742 50.0075 255 0.0000 1.850319 50.3498 256 0.0000 1.855639 50.4945 257 0.0000 1.862256 50.6746 258 0.0000 1.864135 50.7257 259 0.0000 1.885346 51.3029 260 0.0000 1.892930 51.5092 261 0.0000 1.902021 51.7566 262 0.0000 1.920776 52.2670 263 0.0000 1.941275 52.8248 264 0.0000 1.947449 52.9928 265 0.0000 1.954524 53.1853 266 0.0000 1.958046 53.2811 267 0.0000 1.981385 53.9162 268 0.0000 2.000363 54.4326 269 0.0000 2.009755 54.6882 270 0.0000 2.021348 55.0037 271 0.0000 2.027672 55.1757 272 0.0000 2.051465 55.8232 273 0.0000 2.053816 55.8872 274 0.0000 2.070365 56.3375 275 0.0000 2.088763 56.8381 276 0.0000 2.117427 57.6181 277 0.0000 2.117580 57.6223 278 0.0000 2.122507 57.7564 279 0.0000 2.125356 57.8339 280 0.0000 2.159505 58.7631 281 0.0000 2.175309 59.1932 282 0.0000 2.181277 59.3556 283 0.0000 2.203464 59.9593 284 0.0000 2.208727 60.1025 285 0.0000 2.215538 60.2879 286 0.0000 2.240636 60.9708 287 0.0000 2.250068 61.2275 288 0.0000 2.268655 61.7332 289 0.0000 2.285784 62.1993 290 0.0000 2.314691 62.9859 291 0.0000 2.316605 63.0380 292 0.0000 2.338011 63.6205 293 0.0000 2.344771 63.8045 294 0.0000 2.376239 64.6607 295 0.0000 2.386110 64.9294 296 0.0000 2.399954 65.3061 297 0.0000 2.419417 65.8357 298 0.0000 2.430196 66.1290 299 0.0000 2.465367 67.0860 300 0.0000 2.467189 67.1356 301 0.0000 2.486024 67.6482 302 0.0000 2.488635 67.7192 303 0.0000 2.497001 67.9469 304 0.0000 2.500306 68.0368 305 0.0000 2.532091 68.9017 306 0.0000 2.539143 69.0936 307 0.0000 2.539996 69.1168 308 0.0000 2.564763 69.7907 309 0.0000 2.569725 69.9258 310 0.0000 2.593848 70.5822 311 0.0000 2.596861 70.6642 312 0.0000 2.633222 71.6536 313 0.0000 2.674083 72.7655 314 0.0000 2.716888 73.9303 315 0.0000 2.744622 74.6849 316 0.0000 2.755064 74.9691 317 0.0000 2.762830 75.1804 318 0.0000 2.792262 75.9813 319 0.0000 2.797548 76.1251 320 0.0000 2.803777 76.2947 321 0.0000 2.809525 76.4511 322 0.0000 2.837725 77.2184 323 0.0000 2.852852 77.6300 324 0.0000 2.877572 78.3027 325 0.0000 2.886469 78.5448 326 0.0000 2.906411 79.0875 327 0.0000 2.910848 79.2082 328 0.0000 3.036142 82.6176 329 0.0000 3.047634 82.9303 330 0.0000 3.102963 84.4359 331 0.0000 3.186617 86.7123 332 0.0000 3.224307 87.7378 333 0.0000 3.239228 88.1439 334 0.0000 3.280250 89.2601 335 0.0000 3.291467 89.5654 336 0.0000 3.359817 91.4253 337 0.0000 3.431720 93.3819 338 0.0000 3.443691 93.7076 339 0.0000 3.516755 95.6958 340 0.0000 3.572618 97.2159 341 0.0000 3.638394 99.0057 342 0.0000 3.663400 99.6862 343 0.0000 4.095845 111.4536 344 0.0000 21.967376 597.7627 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -10.232823 -278.4493 1 1.0000 -10.232584 -278.4428 2 1.0000 -10.228600 -278.3344 3 1.0000 -10.228455 -278.3304 4 1.0000 -10.224384 -278.2196 5 1.0000 -10.223989 -278.2089 6 1.0000 -10.217658 -278.0366 7 1.0000 -10.217491 -278.0321 8 1.0000 -10.211436 -277.8673 9 1.0000 -10.211399 -277.8663 10 1.0000 -10.209049 -277.8023 11 1.0000 -10.208993 -277.8008 12 1.0000 -10.198039 -277.5027 13 1.0000 -10.195449 -277.4323 14 1.0000 -10.151628 -276.2398 15 1.0000 -10.150290 -276.2034 16 1.0000 -10.150205 -276.2011 17 1.0000 -1.026039 -27.9199 18 1.0000 -0.975203 -26.5366 19 1.0000 -0.941986 -25.6327 20 1.0000 -0.912233 -24.8231 21 1.0000 -0.885777 -24.1032 22 1.0000 -0.875763 -23.8307 23 1.0000 -0.838802 -22.8250 24 1.0000 -0.813374 -22.1330 25 1.0000 -0.774904 -21.0862 26 1.0000 -0.769651 -20.9433 27 1.0000 -0.765989 -20.8436 28 1.0000 -0.722279 -19.6542 29 1.0000 -0.714518 -19.4430 30 1.0000 -0.706510 -19.2251 31 1.0000 -0.662303 -18.0222 32 1.0000 -0.630570 -17.1587 33 1.0000 -0.626889 -17.0585 34 1.0000 -0.623512 -16.9666 35 1.0000 -0.591205 -16.0875 36 1.0000 -0.583249 -15.8710 37 1.0000 -0.573942 -15.6178 38 1.0000 -0.571953 -15.5636 39 1.0000 -0.563244 -15.3266 40 1.0000 -0.557300 -15.1649 41 1.0000 -0.551959 -15.0196 42 1.0000 -0.529999 -14.4220 43 1.0000 -0.527749 -14.3608 44 1.0000 -0.514823 -14.0091 45 1.0000 -0.500605 -13.6222 46 1.0000 -0.498022 -13.5519 47 1.0000 -0.495075 -13.4717 48 1.0000 -0.486010 -13.2250 49 1.0000 -0.479873 -13.0580 50 1.0000 -0.469229 -12.7684 51 1.0000 -0.467738 -12.7278 52 1.0000 -0.459811 -12.5121 53 1.0000 -0.444291 -12.0898 54 1.0000 -0.433320 -11.7912 55 1.0000 -0.429406 -11.6847 56 1.0000 -0.428835 -11.6692 57 1.0000 -0.405028 -11.0214 58 1.0000 -0.395252 -10.7554 59 0.0000 -0.338545 -9.2123 60 0.0000 -0.210894 -5.7387 61 0.0000 -0.186473 -5.0742 62 0.0000 -0.163930 -4.4608 63 0.0000 -0.136561 -3.7160 64 0.0000 -0.077419 -2.1067 65 0.0000 -0.071937 -1.9575 66 0.0000 -0.068767 -1.8712 67 0.0000 -0.053529 -1.4566 68 0.0000 -0.049945 -1.3591 69 0.0000 -0.031557 -0.8587 70 0.0000 -0.022078 -0.6008 71 0.0000 -0.020689 -0.5630 72 0.0000 -0.012941 -0.3521 73 0.0000 -0.008859 -0.2411 74 0.0000 -0.005605 -0.1525 75 0.0000 -0.004480 -0.1219 76 0.0000 0.008497 0.2312 77 0.0000 0.013573 0.3693 78 0.0000 0.016416 0.4467 79 0.0000 0.026873 0.7313 80 0.0000 0.037290 1.0147 81 0.0000 0.040504 1.1022 82 0.0000 0.044228 1.2035 83 0.0000 0.057280 1.5587 84 0.0000 0.060169 1.6373 85 0.0000 0.072389 1.9698 86 0.0000 0.079095 2.1523 87 0.0000 0.082375 2.2415 88 0.0000 0.086021 2.3408 89 0.0000 0.088384 2.4051 90 0.0000 0.107085 2.9139 91 0.0000 0.108647 2.9564 92 0.0000 0.118427 3.2226 93 0.0000 0.123823 3.3694 94 0.0000 0.136063 3.7025 95 0.0000 0.143354 3.9009 96 0.0000 0.155868 4.2414 97 0.0000 0.172980 4.7070 98 0.0000 0.182485 4.9657 99 0.0000 0.195192 5.3114 100 0.0000 0.195913 5.3311 101 0.0000 0.206277 5.6131 102 0.0000 0.224520 6.1095 103 0.0000 0.226348 6.1593 104 0.0000 0.245885 6.6909 105 0.0000 0.254330 6.9207 106 0.0000 0.271782 7.3956 107 0.0000 0.274117 7.4591 108 0.0000 0.284173 7.7327 109 0.0000 0.289451 7.8764 110 0.0000 0.301227 8.1968 111 0.0000 0.306703 8.3458 112 0.0000 0.307621 8.3708 113 0.0000 0.325590 8.8598 114 0.0000 0.327719 8.9177 115 0.0000 0.333279 9.0690 116 0.0000 0.334646 9.1062 117 0.0000 0.342644 9.3238 118 0.0000 0.352913 9.6032 119 0.0000 0.357206 9.7201 120 0.0000 0.370553 10.0833 121 0.0000 0.375176 10.2091 122 0.0000 0.395578 10.7642 123 0.0000 0.406652 11.0656 124 0.0000 0.410677 11.1751 125 0.0000 0.413571 11.2538 126 0.0000 0.430642 11.7184 127 0.0000 0.444943 12.1075 128 0.0000 0.462247 12.5784 129 0.0000 0.464519 12.6402 130 0.0000 0.467628 12.7248 131 0.0000 0.479341 13.0435 132 0.0000 0.486599 13.2410 133 0.0000 0.492796 13.4097 134 0.0000 0.498176 13.5561 135 0.0000 0.501026 13.6336 136 0.0000 0.503621 13.7042 137 0.0000 0.506070 13.7709 138 0.0000 0.511131 13.9086 139 0.0000 0.516992 14.0681 140 0.0000 0.527089 14.3428 141 0.0000 0.530384 14.4325 142 0.0000 0.531746 14.4695 143 0.0000 0.538531 14.6542 144 0.0000 0.541317 14.7300 145 0.0000 0.544146 14.8070 146 0.0000 0.551216 14.9993 147 0.0000 0.557795 15.1784 148 0.0000 0.560911 15.2632 149 0.0000 0.566927 15.4269 150 0.0000 0.569553 15.4983 151 0.0000 0.578239 15.7347 152 0.0000 0.582729 15.8569 153 0.0000 0.584656 15.9093 154 0.0000 0.594957 16.1896 155 0.0000 0.600157 16.3311 156 0.0000 0.604556 16.4508 157 0.0000 0.608782 16.5658 158 0.0000 0.612589 16.6694 159 0.0000 0.631970 17.1968 160 0.0000 0.637663 17.3517 161 0.0000 0.648082 17.6352 162 0.0000 0.667699 18.1690 163 0.0000 0.673375 18.3235 164 0.0000 0.679931 18.5019 165 0.0000 0.687070 18.6961 166 0.0000 0.697741 18.9865 167 0.0000 0.720399 19.6030 168 0.0000 0.729668 19.8553 169 0.0000 0.750911 20.4333 170 0.0000 0.758441 20.6382 171 0.0000 0.770093 20.9553 172 0.0000 0.780871 21.2486 173 0.0000 0.804839 21.9008 174 0.0000 0.808192 21.9920 175 0.0000 0.831293 22.6206 176 0.0000 0.859364 23.3845 177 0.0000 0.883060 24.0293 178 0.0000 0.887081 24.1387 179 0.0000 0.913109 24.8470 180 0.0000 0.914813 24.8933 181 0.0000 0.966022 26.2868 182 0.0000 1.000462 27.2240 183 0.0000 1.002747 27.2861 184 0.0000 1.011997 27.5378 185 0.0000 1.029796 28.0222 186 0.0000 1.036812 28.2131 187 0.0000 1.051735 28.6192 188 0.0000 1.060064 28.8458 189 0.0000 1.065978 29.0067 190 0.0000 1.075642 29.2697 191 0.0000 1.082085 29.4450 192 0.0000 1.096197 29.8290 193 0.0000 1.101432 29.9715 194 0.0000 1.106248 30.1026 195 0.0000 1.114865 30.3370 196 0.0000 1.132637 30.8206 197 0.0000 1.141969 31.0745 198 0.0000 1.182207 32.1695 199 0.0000 1.193632 32.4804 200 0.0000 1.213603 33.0238 201 0.0000 1.221358 33.2348 202 0.0000 1.245611 33.8948 203 0.0000 1.268439 34.5160 204 0.0000 1.331560 36.2336 205 0.0000 1.347774 36.6748 206 0.0000 1.357938 36.9514 207 0.0000 1.387168 37.7468 208 0.0000 1.408029 38.3144 209 0.0000 1.408822 38.3360 210 0.0000 1.419243 38.6196 211 0.0000 1.439218 39.1631 212 0.0000 1.458804 39.6961 213 0.0000 1.464026 39.8382 214 0.0000 1.479582 40.2615 215 0.0000 1.481182 40.3050 216 0.0000 1.487981 40.4900 217 0.0000 1.514619 41.2149 218 0.0000 1.522323 41.4245 219 0.0000 1.522840 41.4386 220 0.0000 1.536112 41.7997 221 0.0000 1.553508 42.2731 222 0.0000 1.556810 42.3629 223 0.0000 1.561107 42.4799 224 0.0000 1.571863 42.7726 225 0.0000 1.576329 42.8941 226 0.0000 1.588911 43.2365 227 0.0000 1.595667 43.4203 228 0.0000 1.604093 43.6496 229 0.0000 1.608284 43.7636 230 0.0000 1.629020 44.3279 231 0.0000 1.643621 44.7252 232 0.0000 1.644370 44.7456 233 0.0000 1.657623 45.1062 234 0.0000 1.660611 45.1875 235 0.0000 1.671081 45.4724 236 0.0000 1.683589 45.8128 237 0.0000 1.685860 45.8746 238 0.0000 1.698346 46.2144 239 0.0000 1.707360 46.4596 240 0.0000 1.714506 46.6541 241 0.0000 1.721619 46.8476 242 0.0000 1.727339 47.0033 243 0.0000 1.739774 47.3416 244 0.0000 1.742774 47.4233 245 0.0000 1.764203 48.0064 246 0.0000 1.767273 48.0899 247 0.0000 1.773224 48.2519 248 0.0000 1.780748 48.4566 249 0.0000 1.794120 48.8205 250 0.0000 1.795925 48.8696 251 0.0000 1.806832 49.1664 252 0.0000 1.814139 49.3652 253 0.0000 1.826090 49.6904 254 0.0000 1.838483 50.0277 255 0.0000 1.852078 50.3976 256 0.0000 1.857110 50.5345 257 0.0000 1.863347 50.7042 258 0.0000 1.865627 50.7663 259 0.0000 1.887563 51.3632 260 0.0000 1.898040 51.6483 261 0.0000 1.904997 51.8376 262 0.0000 1.923167 52.3320 263 0.0000 1.944920 52.9240 264 0.0000 1.948677 53.0262 265 0.0000 1.960002 53.3344 266 0.0000 1.960917 53.3593 267 0.0000 1.983056 53.9617 268 0.0000 2.003422 54.5159 269 0.0000 2.013146 54.7805 270 0.0000 2.026219 55.1362 271 0.0000 2.029178 55.2167 272 0.0000 2.052310 55.8462 273 0.0000 2.057081 55.9760 274 0.0000 2.072111 56.3850 275 0.0000 2.094280 56.9883 276 0.0000 2.120078 57.6903 277 0.0000 2.121401 57.7263 278 0.0000 2.126996 57.8785 279 0.0000 2.128443 57.9179 280 0.0000 2.161600 58.8201 281 0.0000 2.180801 59.3426 282 0.0000 2.184185 59.4347 283 0.0000 2.205912 60.0259 284 0.0000 2.210847 60.1602 285 0.0000 2.218652 60.3726 286 0.0000 2.242653 61.0257 287 0.0000 2.250909 61.2503 288 0.0000 2.270752 61.7903 289 0.0000 2.288549 62.2746 290 0.0000 2.317084 63.0511 291 0.0000 2.318124 63.0794 292 0.0000 2.341150 63.7059 293 0.0000 2.346248 63.8446 294 0.0000 2.380357 64.7728 295 0.0000 2.388513 64.9948 296 0.0000 2.405123 65.4467 297 0.0000 2.422909 65.9307 298 0.0000 2.433233 66.2116 299 0.0000 2.469531 67.1994 300 0.0000 2.472437 67.2784 301 0.0000 2.486906 67.6722 302 0.0000 2.489371 67.7392 303 0.0000 2.500251 68.0353 304 0.0000 2.502639 68.1003 305 0.0000 2.532634 68.9165 306 0.0000 2.541408 69.1552 307 0.0000 2.541808 69.1661 308 0.0000 2.565664 69.8153 309 0.0000 2.571252 69.9673 310 0.0000 2.594692 70.6052 311 0.0000 2.598791 70.7167 312 0.0000 2.635326 71.7109 313 0.0000 2.676962 72.8438 314 0.0000 2.718796 73.9822 315 0.0000 2.745047 74.6965 316 0.0000 2.755181 74.9723 317 0.0000 2.763513 75.1990 318 0.0000 2.794011 76.0289 319 0.0000 2.797761 76.1309 320 0.0000 2.803989 76.3004 321 0.0000 2.809841 76.4597 322 0.0000 2.840269 77.2876 323 0.0000 2.854757 77.6819 324 0.0000 2.878253 78.3213 325 0.0000 2.887924 78.5844 326 0.0000 2.906838 79.0991 327 0.0000 2.911592 79.2285 328 0.0000 3.037722 82.6606 329 0.0000 3.049311 82.9760 330 0.0000 3.103422 84.4484 331 0.0000 3.187516 86.7367 332 0.0000 3.225648 87.7743 333 0.0000 3.239953 88.1636 334 0.0000 3.281871 89.3043 335 0.0000 3.291521 89.5669 336 0.0000 3.359981 91.4297 337 0.0000 3.432463 93.4021 338 0.0000 3.445290 93.7511 339 0.0000 3.517253 95.7093 340 0.0000 3.573816 97.2485 341 0.0000 3.639584 99.0381 342 0.0000 3.664725 99.7223 343 0.0000 4.095912 111.4554 344 0.0000 21.967203 597.7580 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : 0.171293 0.160241 1 C : 0.053684 0.123926 2 C : -0.369172 -0.029224 3 C : 0.178012 0.160877 4 C : 0.055762 0.123543 5 C : -0.034071 -0.080959 6 C : 0.066800 0.273158 7 C : 0.035488 -0.022190 8 C : 0.010360 0.074656 9 C : -0.036304 -0.081125 10 C : 0.062960 0.272811 11 C : 0.038817 -0.021536 12 C : 0.004426 0.074056 13 H : 0.036067 0.002348 14 H : 0.065956 -0.013252 15 H : 0.052893 -0.000285 16 H : 0.033453 -0.004400 17 H : 0.035547 -0.004394 18 H : 0.059675 -0.013157 19 H : 0.056285 -0.000245 20 H : 0.034619 0.002352 21 C : -0.290284 -0.000520 22 H : 0.122405 0.000278 23 C : 0.049388 -0.000419 24 H : 0.040069 0.000061 25 H : 0.049933 -0.000070 26 H : 0.037792 0.000003 27 C : 0.052552 -0.000407 28 H : 0.050690 -0.000075 29 H : 0.038808 0.000053 30 H : 0.036014 0.000008 31 C : 0.084309 0.004418 32 H : 0.035228 -0.000105 33 H : 0.033566 -0.000044 34 H : 0.046983 -0.000383 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.024748 s : 3.024748 pz : 0.889672 p : 2.759434 px : 0.901257 py : 0.968505 dz2 : 0.004915 d : 0.044525 dxz : 0.007160 dyz : 0.006711 dx2y2 : 0.013840 dxy : 0.011899 1 C s : 3.094510 s : 3.094510 pz : 0.935146 p : 2.808188 px : 0.902334 py : 0.970709 dz2 : 0.003985 d : 0.043617 dxz : 0.007214 dyz : 0.006512 dx2y2 : 0.014494 dxy : 0.011412 2 C s : 3.365732 s : 3.365732 pz : 1.031172 p : 2.900698 px : 0.927870 py : 0.941656 dz2 : 0.016939 d : 0.099516 dxz : 0.015117 dyz : 0.013485 dx2y2 : 0.025145 dxy : 0.028831 f0 : 0.000611 f : 0.003226 f+1 : -0.000143 f-1 : 0.000310 f+2 : 0.000111 f-2 : 0.000815 f+3 : 0.001053 f-3 : 0.000470 3 C s : 3.020694 s : 3.020694 pz : 0.892440 p : 2.756794 px : 0.866434 py : 0.997920 dz2 : 0.003471 d : 0.044500 dxz : 0.007827 dyz : 0.005417 dx2y2 : 0.012450 dxy : 0.015335 4 C s : 3.094712 s : 3.094712 pz : 0.919233 p : 2.805902 px : 0.960757 py : 0.925912 dz2 : 0.004392 d : 0.043623 dxz : 0.006388 dyz : 0.007059 dx2y2 : 0.013109 dxy : 0.012675 5 C s : 3.282132 s : 3.282132 pz : 0.944279 p : 2.718889 px : 0.969133 py : 0.805477 dz2 : 0.003399 d : 0.033050 dxz : 0.005622 dyz : 0.004486 dx2y2 : 0.010267 dxy : 0.009276 6 C s : 3.180813 s : 3.180813 pz : 0.861531 p : 2.718459 px : 0.915696 py : 0.941232 dz2 : 0.003114 d : 0.033928 dxz : 0.004677 dyz : 0.006186 dx2y2 : 0.010385 dxy : 0.009566 7 C s : 3.173293 s : 3.173293 pz : 0.937010 p : 2.758001 px : 0.909861 py : 0.911130 dz2 : 0.003863 d : 0.033219 dxz : 0.004892 dyz : 0.004956 dx2y2 : 0.009157 dxy : 0.010350 8 C s : 3.242181 s : 3.242181 pz : 0.906686 p : 2.714322 px : 0.950131 py : 0.857505 dz2 : 0.003521 d : 0.033137 dxz : 0.005744 dyz : 0.003952 dx2y2 : 0.009834 dxy : 0.010086 9 C s : 3.282523 s : 3.282523 pz : 0.943015 p : 2.720713 px : 0.961476 py : 0.816221 dz2 : 0.002742 d : 0.033068 dxz : 0.005104 dyz : 0.003611 dx2y2 : 0.010362 dxy : 0.011249 10 C s : 3.181941 s : 3.181941 pz : 0.859709 p : 2.721143 px : 0.911308 py : 0.950127 dz2 : 0.003267 d : 0.033956 dxz : 0.003085 dyz : 0.006338 dx2y2 : 0.011781 dxy : 0.009485 11 C s : 3.172499 s : 3.172499 pz : 0.925054 p : 2.755481 px : 0.941966 py : 0.888461 dz2 : 0.002623 d : 0.033203 dxz : 0.005654 dyz : 0.003411 dx2y2 : 0.010136 dxy : 0.011380 12 C s : 3.242393 s : 3.242393 pz : 0.924459 p : 2.720040 px : 0.901956 py : 0.893625 dz2 : 0.002783 d : 0.033141 dxz : 0.005844 dyz : 0.003388 dx2y2 : 0.009365 dxy : 0.011761 13 H s : 0.939735 s : 0.939735 pz : 0.005093 p : 0.024198 px : 0.007331 py : 0.011774 14 H s : 0.910324 s : 0.910324 pz : 0.003778 p : 0.023720 px : 0.016617 py : 0.003324 15 H s : 0.923018 s : 0.923018 pz : 0.005277 p : 0.024089 px : 0.006622 py : 0.012190 16 H s : 0.942481 s : 0.942481 pz : 0.004887 p : 0.024067 px : 0.006533 py : 0.012647 17 H s : 0.940484 s : 0.940484 pz : 0.005829 p : 0.023970 px : 0.003505 py : 0.014636 18 H s : 0.916559 s : 0.916559 pz : 0.006007 p : 0.023767 px : 0.013486 py : 0.004274 19 H s : 0.919676 s : 0.919676 pz : 0.004055 p : 0.024040 px : 0.011476 py : 0.008508 20 H s : 0.941113 s : 0.941113 pz : 0.006454 p : 0.024268 px : 0.003607 py : 0.014208 21 C s : 3.221137 s : 3.221137 pz : 1.001620 p : 3.015909 px : 1.047702 py : 0.966586 dz2 : 0.010294 d : 0.053238 dxz : 0.008552 dyz : 0.013669 dx2y2 : 0.009747 dxy : 0.010977 22 H s : 0.844971 s : 0.844971 pz : 0.019270 p : 0.032623 px : 0.005477 py : 0.007876 23 C s : 2.994689 s : 2.994689 pz : 0.994026 p : 2.930413 px : 0.945895 py : 0.990492 dz2 : 0.003733 d : 0.025510 dxz : 0.005093 dyz : 0.005939 dx2y2 : 0.004353 dxy : 0.006392 24 H s : 0.935314 s : 0.935314 pz : 0.007547 p : 0.024617 px : 0.008816 py : 0.008255 25 H s : 0.925720 s : 0.925720 pz : 0.008573 p : 0.024348 px : 0.004203 py : 0.011571 26 H s : 0.937952 s : 0.937952 pz : 0.012008 p : 0.024256 px : 0.005842 py : 0.006406 27 C s : 2.996761 s : 2.996761 pz : 0.993157 p : 2.925176 px : 0.967328 py : 0.964691 dz2 : 0.005663 d : 0.025511 dxz : 0.001993 dyz : 0.006534 dx2y2 : 0.006255 dxy : 0.005065 28 H s : 0.924989 s : 0.924989 pz : 0.008634 p : 0.024321 px : 0.004803 py : 0.010884 29 H s : 0.936487 s : 0.936487 pz : 0.005588 p : 0.024705 px : 0.013230 py : 0.005888 30 H s : 0.939637 s : 0.939637 pz : 0.012832 p : 0.024349 px : 0.005218 py : 0.006299 31 C s : 2.990616 s : 2.990616 pz : 0.939538 p : 2.899600 px : 0.992445 py : 0.967618 dz2 : 0.005625 d : 0.025474 dxz : 0.003450 dyz : 0.007279 dx2y2 : 0.003155 dxy : 0.005966 32 H s : 0.940248 s : 0.940248 pz : 0.006195 p : 0.024525 px : 0.008880 py : 0.009450 33 H s : 0.941904 s : 0.941904 pz : 0.004508 p : 0.024530 px : 0.013051 py : 0.006971 34 H s : 0.928691 s : 0.928691 pz : 0.008926 p : 0.024326 px : 0.005289 py : 0.010111 SPIN 0 C s : 0.016268 s : 0.016268 pz : 0.106699 p : 0.143920 px : 0.025242 py : 0.011979 dz2 : -0.000122 d : 0.000053 dxz : -0.000222 dyz : 0.000309 dx2y2 : 0.000139 dxy : -0.000051 1 C s : 0.012266 s : 0.012266 pz : 0.097454 p : 0.109855 px : 0.007568 py : 0.004834 dz2 : 0.000299 d : 0.001805 dxz : 0.000818 dyz : 0.000276 dx2y2 : 0.000127 dxy : 0.000286 2 C s : -0.009265 s : -0.009265 pz : -0.007722 p : -0.022082 px : -0.008296 py : -0.006063 dz2 : 0.000427 d : 0.001954 dxz : 0.002075 dyz : -0.000169 dx2y2 : -0.000370 dxy : -0.000009 f0 : -0.000004 f : 0.000168 f+1 : -0.000004 f-1 : 0.000025 f+2 : -0.000002 f-2 : 0.000127 f+3 : 0.000035 f-3 : -0.000009 3 C s : 0.016370 s : 0.016370 pz : 0.126265 p : 0.144455 px : 0.009976 py : 0.008214 dz2 : -0.000188 d : 0.000052 dxz : -0.000217 dyz : 0.000338 dx2y2 : 0.000139 dxy : -0.000021 4 C s : 0.012253 s : 0.012253 pz : 0.106497 p : 0.109483 px : -0.000543 py : 0.003529 dz2 : -0.000043 d : 0.001807 dxz : 0.001448 dyz : 0.000211 dx2y2 : 0.000011 dxy : 0.000181 5 C s : -0.014262 s : -0.014262 pz : -0.040070 p : -0.069085 px : -0.015859 py : -0.013156 dz2 : 0.000380 d : 0.002387 dxz : 0.001300 dyz : 0.000265 dx2y2 : 0.000356 dxy : 0.000087 6 C s : 0.032127 s : 0.032127 pz : 0.177270 p : 0.241686 px : 0.030382 py : 0.034034 dz2 : -0.000236 d : -0.000655 dxz : -0.000209 dyz : -0.000185 dx2y2 : -0.000017 dxy : -0.000008 7 C s : -0.007727 s : -0.007727 pz : -0.004626 p : -0.016319 px : -0.002936 py : -0.008757 dz2 : 0.000872 d : 0.001855 dxz : 0.000120 dyz : 0.000573 dx2y2 : 0.000047 dxy : 0.000243 8 C s : 0.005163 s : 0.005163 pz : 0.057049 p : 0.068963 px : 0.006673 py : 0.005242 dz2 : -0.000165 d : 0.000530 dxz : 0.000441 dyz : 0.000211 dx2y2 : 0.000065 dxy : -0.000022 9 C s : -0.014179 s : -0.014179 pz : -0.045770 p : -0.069332 px : -0.009379 py : -0.014183 dz2 : 0.000337 d : 0.002386 dxz : 0.001384 dyz : 0.000507 dx2y2 : 0.000030 dxy : 0.000128 10 C s : 0.032061 s : 0.032061 pz : 0.200529 p : 0.241402 px : 0.011979 py : 0.028895 dz2 : -0.000429 d : -0.000652 dxz : -0.000040 dyz : -0.000197 dx2y2 : 0.000016 dxy : -0.000003 11 C s : -0.007598 s : -0.007598 pz : -0.002266 p : -0.015781 px : -0.005921 py : -0.007595 dz2 : 0.000060 d : 0.001844 dxz : 0.001088 dyz : 0.000510 dx2y2 : 0.000106 dxy : 0.000080 12 C s : 0.005084 s : 0.005084 pz : 0.064198 p : 0.068441 px : 0.001974 py : 0.002269 dz2 : 0.000057 d : 0.000531 dxz : 0.000089 dyz : 0.000355 dx2y2 : -0.000034 dxy : 0.000065 13 H s : 0.002579 s : 0.002579 pz : -0.000191 p : -0.000231 px : -0.000005 py : -0.000036 14 H s : -0.014386 s : -0.014386 pz : 0.000998 p : 0.001134 px : 0.000078 py : 0.000057 15 H s : -0.000283 s : -0.000283 pz : 0.000013 p : -0.000002 px : -0.000012 py : -0.000003 16 H s : -0.004757 s : -0.004757 pz : 0.000326 p : 0.000357 px : -0.000002 py : 0.000034 17 H s : -0.004755 s : -0.004755 pz : 0.000296 p : 0.000361 px : 0.000014 py : 0.000052 18 H s : -0.014297 s : -0.014297 pz : 0.000868 p : 0.001139 px : 0.000174 py : 0.000097 19 H s : -0.000241 s : -0.000241 pz : 0.000006 p : -0.000004 px : -0.000000 py : -0.000009 20 H s : 0.002582 s : 0.002582 pz : -0.000163 p : -0.000231 px : -0.000028 py : -0.000039 21 C s : 0.000497 s : 0.000497 pz : -0.000348 p : -0.000990 px : -0.000534 py : -0.000108 dz2 : -0.000006 d : -0.000027 dxz : 0.000001 dyz : -0.000012 dx2y2 : -0.000006 dxy : -0.000004 22 H s : 0.000299 s : 0.000299 pz : -0.000007 p : -0.000021 px : 0.000021 py : -0.000035 23 C s : 0.000002 s : 0.000002 pz : -0.000105 p : -0.000418 px : -0.000196 py : -0.000117 dz2 : 0.000000 d : -0.000003 dxz : -0.000001 dyz : -0.000002 dx2y2 : -0.000001 dxy : 0.000000 24 H s : 0.000082 s : 0.000082 pz : -0.000000 p : -0.000021 px : -0.000005 py : -0.000015 25 H s : -0.000069 s : -0.000069 pz : -0.000000 p : -0.000001 px : -0.000001 py : 0.000000 26 H s : 0.000004 s : 0.000004 pz : 0.000000 p : -0.000001 px : -0.000001 py : -0.000000 27 C s : 0.000004 s : 0.000004 pz : -0.000012 p : -0.000408 px : -0.000337 py : -0.000058 dz2 : 0.000001 d : -0.000003 dxz : -0.000001 dyz : -0.000002 dx2y2 : -0.000001 dxy : 0.000000 28 H s : -0.000074 s : -0.000074 pz : 0.000001 p : -0.000001 px : -0.000002 py : 0.000000 29 H s : 0.000074 s : 0.000074 pz : -0.000001 p : -0.000020 px : -0.000010 py : -0.000009 30 H s : 0.000009 s : 0.000009 pz : -0.000000 p : -0.000001 px : -0.000001 py : -0.000000 31 C s : 0.000406 s : 0.000406 pz : 0.000253 p : 0.004008 px : 0.003497 py : 0.000258 dz2 : 0.000002 d : 0.000004 dxz : 0.000011 dyz : -0.000006 dx2y2 : 0.000001 dxy : -0.000004 32 H s : -0.000190 s : -0.000190 pz : -0.000003 p : 0.000086 px : 0.000010 py : 0.000079 33 H s : -0.000132 s : -0.000132 pz : 0.000008 p : 0.000088 px : 0.000017 py : 0.000062 34 H s : -0.000415 s : -0.000415 pz : 0.000003 p : 0.000032 px : 0.000028 py : 0.000001 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : 0.275875 0.126721 1 C : 0.060170 0.116094 2 C : -0.995670 0.008950 3 C : 0.276458 0.127211 4 C : 0.059892 0.115748 5 C : 0.012098 -0.041774 6 C : 0.078994 0.220210 7 C : 0.011784 0.002192 8 C : 0.026575 0.073781 9 C : 0.012364 -0.041934 10 C : 0.077148 0.219835 11 C : 0.013171 0.002630 12 C : 0.025442 0.073264 13 H : 0.057298 -0.000141 14 H : 0.060823 -0.001605 15 H : 0.058779 -0.000334 16 H : 0.053238 -0.001003 17 H : 0.053605 -0.001002 18 H : 0.059785 -0.001594 19 H : 0.059248 -0.000328 20 H : 0.056948 -0.000141 21 C : 0.142966 -0.000300 22 H : 0.198401 -0.000076 23 C : -0.025736 -0.000408 24 H : 0.032363 -0.000142 25 H : 0.044932 -0.000044 26 H : 0.038055 -0.000003 27 C : -0.024672 -0.000407 28 H : 0.044840 -0.000049 29 H : 0.031902 -0.000139 30 H : 0.038055 -0.000002 31 C : -0.030359 0.003518 32 H : 0.034378 0.000659 33 H : 0.034545 0.000739 34 H : 0.046306 -0.000123 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.771110 s : 2.771110 pz : 0.870870 p : 2.839688 px : 0.988548 py : 0.980269 dz2 : 0.010139 d : 0.113327 dxz : 0.018808 dyz : 0.016142 dx2y2 : 0.039998 dxy : 0.028240 1 C s : 2.840776 s : 2.840776 pz : 0.912595 p : 2.986684 px : 1.038076 py : 1.036013 dz2 : 0.009260 d : 0.112370 dxz : 0.015155 dyz : 0.014867 dx2y2 : 0.041494 dxy : 0.031594 2 C s : 2.968497 s : 2.968497 pz : 1.172980 p : 3.443805 px : 1.122428 py : 1.148396 dz2 : 0.094800 d : 0.524992 dxz : 0.075438 dyz : 0.108364 dx2y2 : 0.097432 dxy : 0.148958 f0 : 0.006063 f : 0.058376 f+1 : 0.005932 f-1 : 0.008552 f+2 : 0.005711 f-2 : 0.008957 f+3 : 0.012665 f-3 : 0.010496 3 C s : 2.770902 s : 2.770902 pz : 0.837543 p : 2.839240 px : 1.027655 py : 0.974042 dz2 : 0.008529 d : 0.113400 dxz : 0.017149 dyz : 0.011370 dx2y2 : 0.036334 dxy : 0.040018 4 C s : 2.840793 s : 2.840793 pz : 0.909067 p : 2.986959 px : 1.038781 py : 1.039111 dz2 : 0.009556 d : 0.112356 dxz : 0.014500 dyz : 0.014938 dx2y2 : 0.036679 dxy : 0.036683 5 C s : 2.855415 s : 2.855415 pz : 0.973210 p : 3.043906 px : 1.031524 py : 1.039172 dz2 : 0.007768 d : 0.088582 dxz : 0.014211 dyz : 0.010584 dx2y2 : 0.028321 dxy : 0.027698 6 C s : 2.877587 s : 2.877587 pz : 0.878930 p : 2.955826 px : 1.038385 py : 1.038511 dz2 : 0.006995 d : 0.087593 dxz : 0.010607 dyz : 0.014601 dx2y2 : 0.028484 dxy : 0.026906 7 C s : 2.865645 s : 2.865645 pz : 0.947569 p : 3.034224 px : 1.048609 py : 1.038047 dz2 : 0.008597 d : 0.088347 dxz : 0.011850 dyz : 0.012656 dx2y2 : 0.026454 dxy : 0.028791 8 C s : 2.863096 s : 2.863096 pz : 0.942976 p : 3.021709 px : 1.044227 py : 1.034506 dz2 : 0.007734 d : 0.088620 dxz : 0.014210 dyz : 0.009137 dx2y2 : 0.028507 dxy : 0.029031 9 C s : 2.855411 s : 2.855411 pz : 0.957047 p : 3.043634 px : 1.045584 py : 1.041003 dz2 : 0.006554 d : 0.088590 dxz : 0.011410 dyz : 0.007828 dx2y2 : 0.030113 dxy : 0.032686 10 C s : 2.877717 s : 2.877717 pz : 0.853317 p : 2.957588 px : 1.059144 py : 1.045128 dz2 : 0.007375 d : 0.087546 dxz : 0.006097 dyz : 0.014391 dx2y2 : 0.032591 dxy : 0.027092 11 C s : 2.865524 s : 2.865524 pz : 0.929102 p : 3.032921 px : 1.064024 py : 1.039794 dz2 : 0.006314 d : 0.088384 dxz : 0.012458 dyz : 0.007282 dx2y2 : 0.029625 dxy : 0.032705 12 C s : 2.862978 s : 2.862978 pz : 0.926404 p : 3.022954 px : 1.064828 py : 1.031722 dz2 : 0.006682 d : 0.088627 dxz : 0.012592 dyz : 0.007514 dx2y2 : 0.028457 dxy : 0.033382 13 H s : 0.871722 s : 0.871722 pz : 0.014940 p : 0.070980 px : 0.021338 py : 0.034702 14 H s : 0.869520 s : 0.869520 pz : 0.011551 p : 0.069657 px : 0.047198 py : 0.010908 15 H s : 0.871475 s : 0.871475 pz : 0.015501 p : 0.069746 px : 0.019267 py : 0.034978 16 H s : 0.876418 s : 0.876418 pz : 0.014161 p : 0.070344 px : 0.020036 py : 0.036148 17 H s : 0.876051 s : 0.876051 pz : 0.016954 p : 0.070344 px : 0.011566 py : 0.041823 18 H s : 0.870595 s : 0.870595 pz : 0.017675 p : 0.069621 px : 0.038319 py : 0.013627 19 H s : 0.870968 s : 0.870968 pz : 0.012319 p : 0.069784 px : 0.032459 py : 0.025005 20 H s : 0.871949 s : 0.871949 pz : 0.018500 p : 0.071103 px : 0.011575 py : 0.041028 21 C s : 2.780866 s : 2.780866 pz : 0.977868 p : 2.954997 px : 1.020119 py : 0.957010 dz2 : 0.025573 d : 0.121171 dxz : 0.018013 dyz : 0.029389 dx2y2 : 0.019644 dxy : 0.028554 22 H s : 0.737467 s : 0.737467 pz : 0.031506 p : 0.064132 px : 0.014895 py : 0.017730 23 C s : 2.837750 s : 2.837750 pz : 1.061990 p : 3.118971 px : 1.009255 py : 1.047726 dz2 : 0.010798 d : 0.069016 dxz : 0.012952 dyz : 0.015928 dx2y2 : 0.011897 dxy : 0.017441 24 H s : 0.899382 s : 0.899382 pz : 0.018905 p : 0.068256 px : 0.026284 py : 0.023066 25 H s : 0.887696 s : 0.887696 pz : 0.022412 p : 0.067371 px : 0.012626 py : 0.032334 26 H s : 0.894985 s : 0.894985 pz : 0.034380 p : 0.066960 px : 0.016533 py : 0.016047 27 C s : 2.837671 s : 2.837671 pz : 1.060443 p : 3.117861 px : 1.032828 py : 1.024590 dz2 : 0.015435 d : 0.069140 dxz : 0.005462 dyz : 0.018037 dx2y2 : 0.015578 dxy : 0.014627 28 H s : 0.887831 s : 0.887831 pz : 0.023291 p : 0.067329 px : 0.012522 py : 0.031516 29 H s : 0.899811 s : 0.899811 pz : 0.013114 p : 0.068287 px : 0.038917 py : 0.016256 30 H s : 0.895063 s : 0.895063 pz : 0.036453 p : 0.066882 px : 0.013975 py : 0.016454 31 C s : 2.836478 s : 2.836478 pz : 1.009054 p : 3.124990 px : 1.054257 py : 1.061679 dz2 : 0.015092 d : 0.068891 dxz : 0.008834 dyz : 0.020184 dx2y2 : 0.008425 dxy : 0.016355 32 H s : 0.898419 s : 0.898419 pz : 0.017463 p : 0.067203 px : 0.023810 py : 0.025930 33 H s : 0.898249 s : 0.898249 pz : 0.013115 p : 0.067206 px : 0.036371 py : 0.017720 34 H s : 0.886160 s : 0.886160 pz : 0.026467 p : 0.067534 px : 0.012647 py : 0.028420 SPIN 0 C s : 0.003256 s : 0.003256 pz : 0.091108 p : 0.123181 px : 0.020200 py : 0.011874 dz2 : -0.000095 d : 0.000284 dxz : -0.000426 dyz : 0.000838 dx2y2 : 0.000211 dxy : -0.000244 1 C s : 0.001930 s : 0.001930 pz : 0.094721 p : 0.109694 px : 0.007234 py : 0.007739 dz2 : 0.000899 d : 0.004470 dxz : 0.001878 dyz : 0.000602 dx2y2 : 0.000428 dxy : 0.000664 2 C s : -0.001144 s : -0.001144 pz : -0.001509 p : -0.006871 px : -0.003313 py : -0.002050 dz2 : 0.002227 d : 0.014697 dxz : 0.008922 dyz : 0.001194 dx2y2 : 0.000588 dxy : 0.001766 f0 : 0.000098 f : 0.002268 f+1 : 0.000079 f-1 : 0.000263 f+2 : 0.000047 f-2 : 0.001186 f+3 : 0.000523 f-3 : 0.000072 3 C s : 0.003270 s : 0.003270 pz : 0.112358 p : 0.123661 px : 0.002800 py : 0.008502 dz2 : -0.000072 d : 0.000280 dxz : -0.000527 dyz : 0.000877 dx2y2 : 0.000198 dxy : -0.000196 4 C s : 0.001917 s : 0.001917 pz : 0.099378 p : 0.109356 px : 0.002861 py : 0.007117 dz2 : 0.000197 d : 0.004475 dxz : 0.003286 dyz : 0.000502 dx2y2 : 0.000129 dxy : 0.000360 5 C s : -0.002666 s : -0.002666 pz : -0.030892 p : -0.044997 px : -0.007441 py : -0.006664 dz2 : 0.000965 d : 0.005888 dxz : 0.002926 dyz : 0.000616 dx2y2 : 0.000913 dxy : 0.000469 6 C s : 0.006732 s : 0.006732 pz : 0.163154 p : 0.215090 px : 0.024060 py : 0.027876 dz2 : -0.000293 d : -0.001612 dxz : -0.000399 dyz : -0.000399 dx2y2 : -0.000295 dxy : -0.000225 7 C s : -0.001276 s : -0.001276 pz : 0.001278 p : -0.001051 px : 0.000172 py : -0.002501 dz2 : 0.001946 d : 0.004519 dxz : 0.000396 dyz : 0.001313 dx2y2 : 0.000261 dxy : 0.000604 8 C s : 0.001471 s : 0.001471 pz : 0.056294 p : 0.070941 px : 0.007177 py : 0.007470 dz2 : -0.000140 d : 0.001369 dxz : 0.001044 dyz : 0.000406 dx2y2 : 0.000063 dxy : -0.000004 9 C s : -0.002673 s : -0.002673 pz : -0.035346 p : -0.045152 px : -0.003272 py : -0.006535 dz2 : 0.000712 d : 0.005891 dxz : 0.003215 dyz : 0.001181 dx2y2 : 0.000312 dxy : 0.000470 10 C s : 0.006711 s : 0.006711 pz : 0.185711 p : 0.214731 px : 0.005699 py : 0.023321 dz2 : -0.000536 d : -0.001606 dxz : -0.000144 dyz : -0.000451 dx2y2 : -0.000258 dxy : -0.000218 11 C s : -0.001259 s : -0.001259 pz : 0.003292 p : -0.000613 px : -0.001807 py : -0.002098 dz2 : 0.000200 d : 0.004502 dxz : 0.002508 dyz : 0.001118 dx2y2 : 0.000378 dxy : 0.000297 12 C s : 0.001453 s : 0.001453 pz : 0.063835 p : 0.070438 px : 0.001336 py : 0.005267 dz2 : 0.000269 d : 0.001373 dxz : 0.000375 dyz : 0.000740 dx2y2 : -0.000085 dxy : 0.000074 13 H s : 0.001046 s : 0.001046 pz : -0.000819 p : -0.001186 px : -0.000154 py : -0.000214 14 H s : -0.006616 s : -0.006616 pz : 0.003666 p : 0.005012 px : 0.000897 py : 0.000449 15 H s : -0.000208 s : -0.000208 pz : -0.000031 p : -0.000127 px : -0.000086 py : -0.000009 16 H s : -0.002472 s : -0.002472 pz : 0.001147 p : 0.001469 px : 0.000044 py : 0.000278 17 H s : -0.002483 s : -0.002483 pz : 0.001042 p : 0.001480 px : 0.000085 py : 0.000353 18 H s : -0.006618 s : -0.006618 pz : 0.003319 p : 0.005024 px : 0.001082 py : 0.000622 19 H s : -0.000190 s : -0.000190 pz : -0.000066 p : -0.000138 px : -0.000038 py : -0.000034 20 H s : 0.001043 s : 0.001043 pz : -0.000736 p : -0.001184 px : -0.000208 py : -0.000239 21 C s : 0.000071 s : 0.000071 pz : -0.000255 p : -0.000278 px : 0.000096 py : -0.000120 dz2 : -0.000012 d : -0.000093 dxz : -0.000002 dyz : -0.000022 dx2y2 : -0.000014 dxy : -0.000043 22 H s : 0.000019 s : 0.000019 pz : -0.000013 p : -0.000096 px : -0.000013 py : -0.000070 23 C s : -0.000083 s : -0.000083 pz : -0.000064 p : -0.000320 px : -0.000148 py : -0.000108 dz2 : 0.000001 d : -0.000004 dxz : -0.000002 dyz : -0.000004 dx2y2 : -0.000003 dxy : 0.000003 24 H s : -0.000071 s : -0.000071 pz : -0.000002 p : -0.000071 px : -0.000020 py : -0.000049 25 H s : -0.000034 s : -0.000034 pz : -0.000003 p : -0.000010 px : -0.000004 py : -0.000003 26 H s : 0.000005 s : 0.000005 pz : -0.000000 p : -0.000008 px : -0.000005 py : -0.000003 27 C s : -0.000082 s : -0.000082 pz : -0.000007 p : -0.000321 px : -0.000247 py : -0.000067 dz2 : 0.000001 d : -0.000005 dxz : -0.000001 dyz : -0.000004 dx2y2 : -0.000002 dxy : 0.000002 28 H s : -0.000039 s : -0.000039 pz : 0.000001 p : -0.000010 px : -0.000009 py : -0.000002 29 H s : -0.000070 s : -0.000070 pz : -0.000003 p : -0.000070 px : -0.000037 py : -0.000030 30 H s : 0.000007 s : 0.000007 pz : -0.000002 p : -0.000009 px : -0.000006 py : -0.000001 31 C s : 0.000068 s : 0.000068 pz : 0.000272 p : 0.003457 px : 0.003088 py : 0.000098 dz2 : 0.000005 d : -0.000007 dxz : 0.000011 dyz : -0.000015 dx2y2 : 0.000002 dxy : -0.000010 32 H s : 0.000441 s : 0.000441 pz : 0.000012 p : 0.000218 px : 0.000012 py : 0.000195 33 H s : 0.000519 s : 0.000519 pz : 0.000027 p : 0.000220 px : 0.000035 py : 0.000157 34 H s : -0.000246 s : -0.000246 pz : 0.000018 p : 0.000123 px : 0.000093 py : 0.000012 ***************************** * 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 5.8287 6.0000 0.1713 3.7526 3.7341 0.0185 1 C 5.9463 6.0000 0.0537 3.8044 3.7899 0.0146 2 C 6.3692 6.0000 -0.3692 4.2391 4.2389 0.0003 3 C 5.8220 6.0000 0.1780 3.7472 3.7285 0.0187 4 C 5.9442 6.0000 0.0558 3.8044 3.7899 0.0145 5 C 6.0341 6.0000 -0.0341 3.8217 3.8189 0.0028 6 C 5.9332 6.0000 0.0668 3.7947 3.7442 0.0505 7 C 5.9645 6.0000 0.0355 3.8206 3.8202 0.0004 8 C 5.9896 6.0000 0.0104 3.8062 3.8008 0.0054 9 C 6.0363 6.0000 -0.0363 3.8248 3.8220 0.0028 10 C 5.9370 6.0000 0.0630 3.7920 3.7417 0.0503 11 C 5.9612 6.0000 0.0388 3.8213 3.8209 0.0004 12 C 5.9956 6.0000 0.0044 3.8119 3.8066 0.0053 13 H 0.9639 1.0000 0.0361 0.9959 0.9959 0.0000 14 H 0.9340 1.0000 0.0660 0.9805 0.9803 0.0002 15 H 0.9471 1.0000 0.0529 0.9831 0.9831 0.0000 16 H 0.9665 1.0000 0.0335 0.9894 0.9894 0.0000 17 H 0.9645 1.0000 0.0355 0.9885 0.9884 0.0000 18 H 0.9403 1.0000 0.0597 0.9813 0.9811 0.0002 19 H 0.9437 1.0000 0.0563 0.9826 0.9826 0.0000 20 H 0.9654 1.0000 0.0346 0.9960 0.9960 0.0000 21 C 6.2903 6.0000 -0.2903 4.2405 4.2405 0.0000 22 H 0.8776 1.0000 0.1224 0.9648 0.9648 0.0000 23 C 5.9506 6.0000 0.0494 3.8913 3.8913 0.0000 24 H 0.9599 1.0000 0.0401 0.9979 0.9979 0.0000 25 H 0.9501 1.0000 0.0499 0.9965 0.9965 0.0000 26 H 0.9622 1.0000 0.0378 0.9936 0.9936 0.0000 27 C 5.9474 6.0000 0.0526 3.8917 3.8917 0.0000 28 H 0.9493 1.0000 0.0507 0.9963 0.9963 0.0000 29 H 0.9612 1.0000 0.0388 0.9980 0.9980 0.0000 30 H 0.9640 1.0000 0.0360 0.9945 0.9945 0.0000 31 C 5.9157 6.0000 0.0843 3.8830 3.8830 0.0000 32 H 0.9648 1.0000 0.0352 0.9918 0.9918 0.0000 33 H 0.9664 1.0000 0.0336 0.9925 0.9925 0.0000 34 H 0.9530 1.0000 0.0470 0.9922 0.9922 0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-C ) : 1.1945 B( 0-C , 2-C ) : 0.9983 B( 0-C , 5-C ) : 1.4046 B( 1-C , 4-C ) : 1.2243 B( 1-C , 8-C ) : 1.2257 B( 2-C , 3-C ) : 0.9959 B( 2-C , 21-C ) : 0.9974 B( 2-C , 22-H ) : 0.9450 B( 3-C , 4-C ) : 1.1942 B( 3-C , 9-C ) : 1.4038 B( 4-C , 12-C ) : 1.2265 B( 5-C , 6-C ) : 1.3025 B( 5-C , 20-H ) : 0.9960 B( 6-C , 7-C ) : 1.2653 B( 6-C , 18-H ) : 0.9753 B( 7-C , 8-C ) : 1.4665 B( 7-C , 19-H ) : 0.9795 B( 8-C , 17-H ) : 0.9833 B( 9-C , 10-C ) : 1.3016 B( 9-C , 13-H ) : 0.9970 B( 10-C , 11-C ) : 1.2636 B( 10-C , 14-H ) : 0.9768 B( 11-C , 12-C ) : 1.4688 B( 11-C , 15-H ) : 0.9780 B( 12-C , 16-H ) : 0.9843 B( 21-C , 23-C ) : 1.0490 B( 21-C , 27-C ) : 1.0450 B( 21-C , 31-C ) : 1.0104 B( 23-C , 24-H ) : 0.9488 B( 23-C , 25-H ) : 0.9456 B( 23-C , 26-H ) : 0.9511 B( 27-C , 28-H ) : 0.9469 B( 27-C , 29-H ) : 0.9504 B( 27-C , 30-H ) : 0.9505 B( 31-C , 32-H ) : 0.9424 B( 31-C , 33-H ) : 0.9416 B( 31-C , 34-H ) : 0.9492 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 39 sec Total time .... 39.977 sec Sum of individual times .... 38.893 sec ( 97.3%) Fock matrix formation .... 35.829 sec ( 89.6%) XC integration .... 5.995 sec ( 16.7% of F) Basis function eval. .... 0.261 sec ( 4.3% of XC) Density eval. .... 0.511 sec ( 8.5% of XC) XC-Functional eval. .... 0.052 sec ( 0.9% of XC) XC-Potential eval. .... 0.720 sec ( 12.0% of XC) Diagonalization .... 0.786 sec ( 2.0%) Density matrix formation .... 0.075 sec ( 0.2%) Population analysis .... 0.154 sec ( 0.4%) Initial guess .... 0.382 sec ( 1.0%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.685 sec ( 1.7%) Grid generation .... 0.982 sec ( 2.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -656.484701100806 ------------------------- -------------------- ************************************************************ * 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 ... 35 Basis set dimensions ... 345 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 : -0.000430013 -0.000249705 0.000181690 2 C : 0.000213743 0.000395536 -0.000080102 3 C : 0.000114316 0.000598055 -0.000069801 4 C : 0.000242178 -0.000298593 0.000342489 5 C : -0.000069583 0.000409782 -0.000140790 6 C : 0.000771007 0.000446794 0.000231959 7 C : -0.000365352 -0.000359007 -0.000005529 8 C : 0.000020174 0.000537233 -0.000224931 9 C : 0.000259935 -0.000617277 0.000199372 10 C : -0.000579339 0.000605081 -0.000122371 11 C : 0.000208633 -0.000403412 0.000133467 12 C : 0.000216556 0.000479713 -0.000166124 13 C : -0.000489697 -0.000482430 0.000006106 14 H : 0.000086768 -0.000186132 0.000040179 15 H : -0.000255246 0.000082700 -0.000008884 16 H : -0.000100540 0.000118205 -0.000048950 17 H : -0.000208782 0.000132408 -0.000090267 18 H : 0.000266419 0.000076263 0.000053350 19 H : 0.000252128 0.000029449 0.000117039 20 H : 0.000134523 0.000086941 0.000006410 21 H : -0.000182657 -0.000160311 -0.000025158 22 C : 0.000084311 -0.000943612 -0.000943877 23 H : -0.000078734 -0.000212538 0.000227641 24 C : 0.000249330 0.000482602 0.000400075 25 H : 0.000014845 -0.000362898 -0.000369338 26 H : -0.000435990 0.000278326 0.000347677 27 H : -0.000144186 -0.000561652 -0.000168288 28 C : -0.000271551 0.000537166 0.000248192 29 H : 0.000265473 0.000151564 0.000556550 30 H : 0.000076301 -0.000352527 -0.000369382 31 H : 0.000043271 -0.000585171 -0.000116626 32 C : -0.000103727 0.000121692 0.000508640 33 H : 0.000065976 -0.000161030 -0.000354356 34 H : 0.000060087 -0.000146207 -0.000346891 35 H : 0.000069423 0.000512990 0.000050831 Difference to translation invariance: : -0.0000000000 0.0000000000 0.0000000000 Norm of the cartesian gradient ... 0.0033329799 RMS gradient ... 0.0003252655 MAX gradient ... 0.0009438767 ------- TIMINGS ------- Total SCF gradient time ... 9.325 sec One electron gradient .... 0.076 sec ( 0.8%) Prescreening matrices .... 0.049 sec ( 0.5%) Two electron gradient .... 6.899 sec ( 74.0%) XC gradient .... 1.967 sec ( 21.1%) *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... tBufluorenecation.gbw Electron density file ... tBufluorenecation.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-3.008182, 3.491532 0.014313) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.88810 -14.42449 -5.00950 Nuclear contribution : 0.82160 13.49951 4.70972 ----------------------------------------- Total Dipole Moment : -0.06650 -0.92499 -0.29978 ----------------------------------------- Magnitude (a.u.) : 0.97462 Magnitude (Debye) : 2.47729 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 35 Central differences ... used Number of displacements ... 210 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 ... >tBufluorenecation.lastscf Integral program output ... >tBufluorenecation.lastint Gradient program output ... >tBufluorenecation.lastgrad Dipole moment program output ... >tBufluorenecation.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: 43.20 cm**-1 7: 69.02 cm**-1 8: 99.01 cm**-1 9: 102.20 cm**-1 10: 164.32 cm**-1 11: 214.56 cm**-1 12: 246.11 cm**-1 13: 258.27 cm**-1 14: 275.50 cm**-1 15: 282.58 cm**-1 16: 291.31 cm**-1 17: 307.50 cm**-1 18: 351.25 cm**-1 19: 387.05 cm**-1 20: 395.17 cm**-1 21: 402.45 cm**-1 22: 434.75 cm**-1 23: 439.70 cm**-1 24: 469.34 cm**-1 25: 500.52 cm**-1 26: 516.64 cm**-1 27: 535.38 cm**-1 28: 590.22 cm**-1 29: 614.28 cm**-1 30: 642.46 cm**-1 31: 686.27 cm**-1 32: 746.13 cm**-1 33: 758.43 cm**-1 34: 774.32 cm**-1 35: 799.78 cm**-1 36: 830.29 cm**-1 37: 851.60 cm**-1 38: 855.09 cm**-1 39: 892.97 cm**-1 40: 904.32 cm**-1 41: 921.25 cm**-1 42: 938.37 cm**-1 43: 944.73 cm**-1 44: 945.46 cm**-1 45: 990.67 cm**-1 46: 993.64 cm**-1 47: 1007.40 cm**-1 48: 1020.77 cm**-1 49: 1026.93 cm**-1 50: 1028.48 cm**-1 51: 1030.72 cm**-1 52: 1033.22 cm**-1 53: 1036.86 cm**-1 54: 1124.90 cm**-1 55: 1126.70 cm**-1 56: 1154.49 cm**-1 57: 1160.42 cm**-1 58: 1168.66 cm**-1 59: 1182.20 cm**-1 60: 1189.90 cm**-1 61: 1204.43 cm**-1 62: 1205.82 cm**-1 63: 1244.47 cm**-1 64: 1259.68 cm**-1 65: 1289.73 cm**-1 66: 1317.63 cm**-1 67: 1366.40 cm**-1 68: 1369.63 cm**-1 69: 1372.55 cm**-1 70: 1398.20 cm**-1 71: 1419.07 cm**-1 72: 1431.00 cm**-1 73: 1433.31 cm**-1 74: 1435.76 cm**-1 75: 1439.94 cm**-1 76: 1445.58 cm**-1 77: 1461.25 cm**-1 78: 1467.81 cm**-1 79: 1477.52 cm**-1 80: 1490.53 cm**-1 81: 1497.71 cm**-1 82: 1528.44 cm**-1 83: 1551.32 cm**-1 84: 1592.95 cm**-1 85: 1638.35 cm**-1 86: 1677.56 cm**-1 87: 3041.54 cm**-1 88: 3044.41 cm**-1 89: 3047.51 cm**-1 90: 3052.56 cm**-1 91: 3133.66 cm**-1 92: 3139.38 cm**-1 93: 3140.70 cm**-1 94: 3144.26 cm**-1 95: 3158.56 cm**-1 96: 3158.72 cm**-1 97: 3206.67 cm**-1 98: 3208.93 cm**-1 99: 3215.65 cm**-1 100: 3218.74 cm**-1 101: 3227.45 cm**-1 102: 3229.41 cm**-1 103: 3235.88 cm**-1 104: 3238.68 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 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59 0.000002 -0.002264 -0.023454 -0.002727 0.021031 0.020297 60 -0.004540 -0.001448 -0.023202 0.006656 -0.017034 -0.011318 61 0.032564 0.009668 0.160018 -0.046757 0.115725 0.080028 62 -0.016769 -0.004295 -0.071189 0.020727 -0.051600 -0.035492 63 -0.000566 -0.000004 -0.000009 -0.000028 0.000011 0.000019 64 -0.001569 -0.000031 0.000041 -0.000015 -0.000029 -0.000005 65 0.000301 -0.000022 0.000015 -0.000016 -0.000034 0.000006 66 0.002459 -0.000351 0.000200 0.000131 0.000513 0.000118 67 0.002682 -0.000478 0.000415 0.000572 0.000772 -0.000070 68 -0.008051 0.000744 -0.000608 -0.000832 -0.000966 0.000103 69 0.018802 0.000533 -0.000017 -0.000387 -0.000026 0.000293 70 -0.034788 -0.000804 0.000009 0.000491 -0.000008 -0.000444 71 0.019894 0.000591 -0.000060 -0.000357 -0.000029 0.000319 72 -0.275127 -0.008078 0.000261 0.005551 0.000214 -0.004427 73 0.249114 0.007125 -0.000276 -0.004765 -0.000263 0.003872 74 -0.175781 -0.005129 0.000153 0.003564 0.000170 -0.002775 75 -0.012053 -0.000448 -0.000002 0.000285 0.000078 -0.000274 76 0.125566 0.002244 0.000056 -0.001093 0.000401 0.001334 77 0.099204 0.001687 0.000053 -0.000799 0.000297 0.000967 78 0.068057 0.001435 -0.000099 -0.000594 0.000031 0.000763 79 0.047871 0.001067 -0.000090 -0.000389 0.000002 0.000612 80 -0.157740 -0.003270 0.000231 0.001400 -0.000033 -0.001683 81 -0.064441 0.000222 0.000872 -0.000517 0.000686 0.000327 82 -0.049586 0.000173 0.000503 -0.000319 0.000344 0.000193 83 0.004261 0.000011 -0.000117 0.000028 -0.000174 -0.000029 84 -0.004164 -0.000030 -0.000135 0.000032 -0.000161 -0.000053 85 0.247695 -0.000818 -0.002144 0.001440 -0.000678 -0.000887 86 0.204589 -0.000738 -0.001848 0.001185 -0.000735 -0.000747 87 0.708884 -0.002670 -0.010272 0.006192 -0.007869 -0.003909 88 0.266395 -0.001014 -0.003765 0.002350 -0.002944 -0.001386 89 0.017114 -0.000032 -0.000233 0.000120 -0.000110 -0.000111 90 0.062314 -0.000137 -0.000596 0.000243 -0.000580 -0.000193 91 0.086143 -0.000208 -0.000855 0.000364 -0.000771 -0.000319 92 -0.269325 0.000688 0.002616 -0.001276 0.002609 0.000860 93 -0.002576 0.000063 0.000052 -0.000117 0.000071 0.000036 94 -0.002846 0.000063 -0.000068 -0.000050 -0.000110 0.000007 95 -0.002009 0.000036 -0.000009 -0.000039 0.000002 0.000013 96 0.002016 -0.000051 -0.000450 0.000214 -0.000983 -0.000094 97 -0.000925 0.000094 0.000463 -0.000245 0.000976 0.000129 98 -0.000025 -0.000089 -0.000257 0.000106 -0.000596 -0.000103 99 0.033183 -0.000761 -0.000209 0.001230 0.000165 -0.000412 100 0.016698 -0.000332 -0.000080 0.000488 -0.000068 -0.000166 101 0.000142 0.000011 0.000026 -0.000057 -0.000009 -0.000028 102 -0.002265 0.000055 -0.000036 -0.000087 -0.000012 0.000053 103 0.022915 -0.000430 0.000353 0.000314 0.000391 -0.000080 104 0.020810 -0.000375 0.000307 0.000309 0.000441 -0.000053 102 103 104 0 0.000254 0.000162 0.003864 1 -0.000515 -0.000035 -0.001101 2 0.000297 0.000062 0.001930 3 -0.001803 0.000118 0.000408 4 -0.001346 0.000014 -0.000279 5 -0.000109 0.000017 0.000218 6 -0.000003 0.000225 0.000004 7 0.000003 0.000322 0.000287 8 0.000007 -0.000319 -0.000242 9 -0.000412 -0.004396 -0.000075 10 -0.000292 0.000178 0.000008 11 0.000074 -0.000254 -0.000015 12 0.000853 -0.000557 -0.000076 13 -0.001187 -0.000089 0.000041 14 0.000465 -0.000044 -0.000036 15 -0.001732 -0.000138 -0.010283 16 0.008085 0.000988 0.077912 17 -0.003839 -0.000425 -0.034677 18 0.010040 0.000148 -0.021636 19 -0.005595 -0.000079 0.003413 20 0.005777 0.000087 -0.009091 21 0.038045 0.000219 -0.005181 22 0.027437 0.000203 -0.005134 23 0.003150 0.000011 0.000086 24 -0.008682 0.000152 0.000842 25 0.049558 -0.001436 -0.004058 26 -0.019920 0.000541 0.001697 27 0.004836 0.046669 -0.000524 28 0.006326 0.069188 -0.000762 29 -0.001792 -0.019934 0.000227 30 -0.008005 0.022429 -0.000470 31 -0.001700 -0.003304 0.000049 32 0.000001 0.002525 -0.000049 33 -0.019354 0.003869 -0.000182 34 0.028242 -0.007791 0.000332 35 -0.010263 0.002714 -0.000111 36 0.022027 -0.003514 -0.000413 37 0.031368 -0.004743 -0.000730 38 -0.006956 0.001045 0.000153 39 -0.051668 -0.522000 0.005897 40 -0.076048 -0.774892 0.008756 41 0.021415 0.219357 -0.002526 42 0.084062 -0.234906 0.005126 43 0.000678 0.004869 -0.000088 44 0.005287 -0.017122 0.000362 45 0.193557 -0.045580 0.002260 46 -0.316324 0.076527 -0.003773 47 0.112546 -0.027192 0.001369 48 -0.224150 0.033183 0.005066 49 -0.356362 0.052567 0.007982 50 0.081149 -0.011955 -0.001829 51 0.068658 -0.002020 -0.005451 52 -0.551774 0.016040 0.043263 53 0.211356 -0.006178 -0.016613 54 -0.116244 -0.002178 0.214496 55 0.038456 0.000744 -0.064483 56 -0.056791 -0.001126 0.102100 57 -0.397467 -0.003036 0.056325 58 -0.315858 -0.002436 0.045936 59 -0.023136 -0.000157 0.002728 60 0.013448 0.001413 0.117217 61 -0.096392 -0.010899 -0.872226 62 0.042643 0.004795 0.383970 63 0.000002 0.000025 -0.000035 64 -0.000002 -0.000083 -0.000064 65 -0.000007 -0.000014 -0.000026 66 0.000180 -0.000737 -0.001966 67 0.000310 -0.002928 -0.001807 68 -0.000584 0.004183 0.002258 69 0.000180 0.002054 -0.000024 70 -0.000254 -0.002907 -0.000013 71 0.000148 0.002098 -0.000053 72 -0.002484 -0.030146 0.000764 73 0.002212 0.026645 -0.000552 74 -0.001557 -0.018760 0.000454 75 -0.000267 -0.001807 -0.000101 76 0.000916 0.008732 0.000437 77 0.000633 0.006215 0.000310 78 0.000251 0.004370 0.000112 79 0.000231 0.003668 0.000075 80 -0.000609 -0.010136 -0.000160 81 -0.000257 -0.000054 -0.003045 82 -0.000128 -0.000066 -0.001688 83 0.000026 -0.000044 0.000077 84 0.000118 0.000043 0.001009 85 0.000571 0.000607 0.008424 86 0.000446 0.000548 0.007155 87 0.003005 0.000131 0.036623 88 0.001065 0.000155 0.013047 89 0.000126 0.000007 0.001063 90 0.000133 -0.000027 0.001262 91 0.000159 0.000084 0.001858 92 -0.000410 -0.000116 -0.004999 93 -0.000003 0.000150 -0.000163 94 0.000079 -0.000041 -0.000002 95 0.000014 0.000044 -0.000042 96 0.000446 -0.000889 0.000720 97 -0.000410 0.001228 -0.000598 98 0.000195 -0.000602 0.000353 99 -0.000463 -0.000954 0.001508 100 -0.000199 -0.000291 0.000864 101 -0.000043 -0.000133 -0.000002 102 0.000074 0.000081 -0.000117 103 -0.000365 -0.000027 0.000083 104 -0.000318 0.000082 0.000107 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 43.20 0.103472 ( 0.252845 -0.052414 0.191817) 7: 69.02 0.328352 ( 0.060168 -0.568063 -0.045128) 8: 99.01 2.494473 ( -0.175094 0.737159 1.385789) 9: 102.20 0.678698 ( -0.529071 0.529735 0.343748) 10: 164.32 0.366571 ( 0.593479 0.001548 0.119800) 11: 214.56 1.157202 ( 0.200842 1.037910 -0.199013) 12: 246.11 0.078364 ( 0.154104 0.051493 -0.227956) 13: 258.27 0.684940 ( 0.372660 0.009099 -0.738906) 14: 275.50 0.048899 ( -0.112879 -0.179320 0.063262) 15: 282.58 0.055589 ( 0.096956 -0.127099 -0.173305) 16: 291.31 0.160990 ( -0.189121 -0.291774 -0.200228) 17: 307.50 0.042223 ( -0.128124 -0.086407 0.135428) 18: 351.25 0.361566 ( 0.394883 0.265315 0.367753) 19: 387.05 0.814729 ( 0.222356 0.793568 -0.368153) 20: 395.17 0.585003 ( 0.186981 -0.009268 0.741589) 21: 402.45 0.049136 ( 0.119375 -0.021457 0.185541) 22: 434.75 0.135863 ( 0.063679 0.083122 -0.353410) 23: 439.70 3.064048 ( -0.027642 1.380431 1.075962) 24: 469.34 0.053334 ( 0.133340 0.127768 -0.138673) 25: 500.52 1.380195 ( -1.092477 0.155218 -0.403231) 26: 516.64 0.049485 ( 0.221703 -0.009993 -0.015272) 27: 535.38 10.985075 ( 0.348820 -1.688386 -2.830681) 28: 590.22 0.004902 ( -0.069149 0.009554 0.005368) 29: 614.28 22.314147 ( -4.531381 0.651605 -1.164535) 30: 642.46 1.921024 ( 0.022740 1.193763 0.703872) 31: 686.27 10.788136 ( 1.012254 0.484777 -3.086822) 32: 746.13 1.720829 ( 1.297547 -0.068542 0.180284) 33: 758.43 3.462721 ( -0.104494 0.852159 1.650948) 34: 774.32 68.671061 ( -1.405408 2.099942 7.892156) 35: 799.78 0.156869 ( 0.097316 0.383061 -0.025747) 36: 830.29 1.360862 ( -1.100967 0.099549 -0.372590) 37: 851.60 0.132247 ( 0.027968 -0.310574 -0.187106) 38: 855.09 2.302048 ( 1.465987 -0.146250 0.362684) 39: 892.97 0.654438 ( 0.253162 -0.281618 0.714870) 40: 904.32 1.636725 ( -1.228631 0.157231 -0.320110) 41: 921.25 0.262495 ( -0.200826 0.460717 0.099521) 42: 938.37 1.041109 ( -1.006593 -0.128765 0.106303) 43: 944.73 0.758761 ( 0.821763 -0.259215 0.127567) 44: 945.46 0.836886 ( -0.021092 -0.585417 0.702658) 45: 990.67 1.321530 ( -0.458685 -0.443288 0.956365) 46: 993.64 0.227361 ( -0.077264 0.079421 -0.463771) 47: 1007.40 36.869191 ( 5.814263 -0.862639 1.522954) 48: 1020.77 2.523086 ( 0.503888 1.124316 1.002545) 49: 1026.93 0.366198 ( 0.492957 -0.037522 0.348975) 50: 1028.48 2.265388 ( -0.596784 -0.312841 -1.345870) 51: 1030.72 2.688797 ( -1.574198 0.433195 -0.151783) 52: 1033.22 2.731503 ( -1.647030 0.102711 -0.090810) 53: 1036.86 0.893876 ( 0.027521 0.919388 0.218734) 54: 1124.90 7.568164 ( 2.615581 -0.375680 0.765353) 55: 1126.70 5.811258 ( -0.547568 -2.102561 1.044349) 56: 1154.49 25.390936 ( 4.615679 0.919608 1.800213) 57: 1160.42 22.322627 ( -1.892455 4.157690 1.206173) 58: 1168.66 5.551130 ( 0.571409 2.213771 -0.569071) 59: 1182.20 4.726463 ( -2.046759 0.691666 -0.242562) 60: 1189.90 4.412456 ( -0.623924 -0.729191 1.868544) 61: 1204.43 6.112317 ( 2.249050 0.377223 0.954880) 62: 1205.82 64.060490 ( 0.466809 7.641105 2.335828) 63: 1244.47 0.313894 ( 0.541087 0.028038 0.142592) 64: 1259.68 0.306099 ( 0.310870 -0.197029 -0.413084) 65: 1289.73 2.197622 ( 0.156653 -1.450907 -0.260675) 66: 1317.63 0.544743 ( 0.676806 -0.012235 0.294154) 67: 1366.40 1.240815 ( 0.460983 0.342000 -0.954644) 68: 1369.63 15.826606 ( 3.816072 0.811429 -0.778320) 69: 1372.55 10.138937 ( -0.897930 2.028591 -2.284180) 70: 1398.20 12.250090 ( 0.482409 2.628477 2.260195) 71: 1419.07 1.168289 ( -0.264820 0.002669 1.047928) 72: 1431.00 1.225083 ( -0.663158 -0.803695 0.373336) 73: 1433.31 7.335088 ( -2.652249 -0.153253 -0.526477) 74: 1435.76 5.788073 ( 0.195411 -2.277781 0.749400) 75: 1439.94 8.944654 ( -2.805073 0.490589 -0.914079) 76: 1445.58 3.250524 ( -1.762259 0.324350 -0.199412) 77: 1461.25 11.003685 ( -3.274411 0.374704 -0.376184) 78: 1467.81 4.893433 ( 0.518899 -1.201338 1.783526) 79: 1477.52 7.780427 ( -0.139246 -0.068639 2.785018) 80: 1490.53 108.990979 ( 1.517572 10.303636 0.723216) 81: 1497.71 9.733002 ( -2.895177 0.858862 -0.783141) 82: 1528.44 1.735074 ( -0.201646 -0.525590 1.190869) 83: 1551.32 49.115526 ( 6.703087 -1.080909 1.736603) 84: 1592.95 9.011541 ( -0.354966 -2.980347 0.055432) 85: 1638.35 305.005871 ( 16.717212 -2.553334 4.361326) 86: 1677.56 3.248688 ( -0.354904 0.399049 1.721479) 87: 3041.54 10.138439 ( -0.667576 -2.406013 1.975825) 88: 3044.41 0.724753 ( 0.027110 0.841308 0.127350) 89: 3047.51 3.551819 ( -1.724544 0.426782 -0.628988) 90: 3052.56 2.878222 ( -1.095678 -0.826512 0.997291) 91: 3133.66 4.145356 ( 1.727866 -0.964114 0.479916) 92: 3139.38 0.094937 ( 0.116293 -0.099176 0.267539) 93: 3140.70 6.689711 ( -0.806707 -2.452948 -0.148256) 94: 3144.26 13.630369 ( -0.499361 1.484548 3.343220) 95: 3158.56 4.999173 ( 1.667206 -1.049566 1.057359) 96: 3158.72 9.105320 ( -0.985724 -2.668228 1.007090) 97: 3206.67 0.217995 ( 0.292770 0.361201 0.042600) 98: 3208.93 0.411961 ( -0.321410 -0.549091 -0.084595) 99: 3215.65 2.181544 ( -1.421568 0.235880 -0.324112) 100: 3218.74 0.829177 ( 0.796304 0.333963 0.289041) 101: 3227.45 1.611462 ( 1.098975 -0.540233 0.334462) 102: 3229.41 3.456983 ( -0.485341 -1.769616 0.299812) 103: 3235.88 0.559197 ( -0.653388 -0.219424 0.290058) 104: 3238.68 0.435153 ( 0.425166 -0.242106 0.442461) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 99 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 222.33 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. 43.20 E(vib) ... 0.53 freq. 69.02 E(vib) ... 0.50 freq. 99.01 E(vib) ... 0.46 freq. 102.20 E(vib) ... 0.46 freq. 164.32 E(vib) ... 0.39 freq. 214.56 E(vib) ... 0.34 freq. 246.11 E(vib) ... 0.31 freq. 258.27 E(vib) ... 0.30 freq. 275.50 E(vib) ... 0.28 freq. 282.58 E(vib) ... 0.28 freq. 291.31 E(vib) ... 0.27 freq. 307.50 E(vib) ... 0.26 freq. 351.25 E(vib) ... 0.23 freq. 387.05 E(vib) ... 0.20 freq. 395.17 E(vib) ... 0.20 freq. 402.45 E(vib) ... 0.19 freq. 434.75 E(vib) ... 0.17 freq. 439.70 E(vib) ... 0.17 freq. 469.34 E(vib) ... 0.16 freq. 500.52 E(vib) ... 0.14 freq. 516.64 E(vib) ... 0.13 freq. 535.38 E(vib) ... 0.13 freq. 590.22 E(vib) ... 0.10 freq. 614.28 E(vib) ... 0.10 freq. 642.46 E(vib) ... 0.09 freq. 686.27 E(vib) ... 0.07 freq. 746.13 E(vib) ... 0.06 freq. 758.43 E(vib) ... 0.06 freq. 774.32 E(vib) ... 0.05 freq. 799.78 E(vib) ... 0.05 freq. 830.29 E(vib) ... 0.04 freq. 851.60 E(vib) ... 0.04 freq. 855.09 E(vib) ... 0.04 freq. 892.97 E(vib) ... 0.03 freq. 904.32 E(vib) ... 0.03 freq. 921.25 E(vib) ... 0.03 freq. 938.37 E(vib) ... 0.03 freq. 944.73 E(vib) ... 0.03 freq. 945.46 E(vib) ... 0.03 freq. 990.67 E(vib) ... 0.02 freq. 993.64 E(vib) ... 0.02 freq. 1007.40 E(vib) ... 0.02 freq. 1020.77 E(vib) ... 0.02 freq. 1026.93 E(vib) ... 0.02 freq. 1028.48 E(vib) ... 0.02 freq. 1030.72 E(vib) ... 0.02 freq. 1033.22 E(vib) ... 0.02 freq. 1036.86 E(vib) ... 0.02 freq. 1124.90 E(vib) ... 0.01 freq. 1126.70 E(vib) ... 0.01 freq. 1154.49 E(vib) ... 0.01 freq. 1160.42 E(vib) ... 0.01 freq. 1168.66 E(vib) ... 0.01 freq. 1182.20 E(vib) ... 0.01 freq. 1189.90 E(vib) ... 0.01 freq. 1204.43 E(vib) ... 0.01 freq. 1205.82 E(vib) ... 0.01 freq. 1244.47 E(vib) ... 0.01 freq. 1259.68 E(vib) ... 0.01 freq. 1289.73 E(vib) ... 0.01 freq. 1317.63 E(vib) ... 0.01 freq. 1366.40 E(vib) ... 0.01 freq. 1369.63 E(vib) ... 0.01 freq. 1372.55 E(vib) ... 0.01 freq. 1398.20 E(vib) ... 0.00 freq. 1419.07 E(vib) ... 0.00 freq. 1431.00 E(vib) ... 0.00 freq. 1433.31 E(vib) ... 0.00 freq. 1435.76 E(vib) ... 0.00 freq. 1439.94 E(vib) ... 0.00 freq. 1445.58 E(vib) ... 0.00 freq. 1461.25 E(vib) ... 0.00 freq. 1467.81 E(vib) ... 0.00 freq. 1477.52 E(vib) ... 0.00 freq. 1490.53 E(vib) ... 0.00 freq. 1497.71 E(vib) ... 0.00 freq. 1528.44 E(vib) ... 0.00 freq. 1551.32 E(vib) ... 0.00 freq. 1592.95 E(vib) ... 0.00 freq. 1638.35 E(vib) ... 0.00 freq. 1677.56 E(vib) ... 0.00 freq. 3041.54 E(vib) ... 0.00 freq. 3044.41 E(vib) ... 0.00 freq. 3047.51 E(vib) ... 0.00 freq. 3052.56 E(vib) ... 0.00 freq. 3133.66 E(vib) ... 0.00 freq. 3139.38 E(vib) ... 0.00 freq. 3140.70 E(vib) ... 0.00 freq. 3144.26 E(vib) ... 0.00 freq. 3158.56 E(vib) ... 0.00 freq. 3158.72 E(vib) ... 0.00 freq. 3206.67 E(vib) ... 0.00 freq. 3208.93 E(vib) ... 0.00 freq. 3215.65 E(vib) ... 0.00 freq. 3218.74 E(vib) ... 0.00 freq. 3227.45 E(vib) ... 0.00 freq. 3229.41 E(vib) ... 0.00 freq. 3235.88 E(vib) ... 0.00 freq. 3238.68 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 ... -656.48470110 Eh Zero point energy ... 0.29984599 Eh 188.16 kcal/mol Thermal vibrational correction ... 0.01177384 Eh 7.39 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 -656.17024873 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01460638 Eh 9.17 kcal/mol Non-thermal (ZPE) correction 0.29984599 Eh 188.16 kcal/mol ----------------------------------------------------------------------- Total correction 0.31445237 Eh 197.32 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -656.17024873 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -656.16930452 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 ... 0.01953714 Eh 12.26 kcal/mol Rotational entropy ... 0.01438276 Eh 9.03 kcal/mol Translational entropy ... 0.02000284 Eh 12.55 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.05457719 Eh 34.25 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 = 2762548.9322557 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= 2762548.9323 T*S(rot)= 9.68 kcal/mol T*S(tot)= 34.90 kcal/mol sn= 2 qrot/sn= 1381274.4661 T*S(rot)= 9.27 kcal/mol T*S(tot)= 34.49 kcal/mol sn= 3 qrot/sn= 920849.6441 T*S(rot)= 9.03 kcal/mol T*S(tot)= 34.25 kcal/mol sn= 4 qrot/sn= 690637.2331 T*S(rot)= 8.85 kcal/mol T*S(tot)= 34.08 kcal/mol sn= 5 qrot/sn= 552509.7865 T*S(rot)= 8.72 kcal/mol T*S(tot)= 33.94 kcal/mol sn= 6 qrot/sn= 460424.8220 T*S(rot)= 8.61 kcal/mol T*S(tot)= 33.84 kcal/mol sn= 7 qrot/sn= 394649.8475 T*S(rot)= 8.52 kcal/mol T*S(tot)= 33.75 kcal/mol sn= 8 qrot/sn= 345318.6165 T*S(rot)= 8.44 kcal/mol T*S(tot)= 33.67 kcal/mol sn= 9 qrot/sn= 306949.8814 T*S(rot)= 8.37 kcal/mol T*S(tot)= 33.60 kcal/mol sn=10 qrot/sn= 276254.8932 T*S(rot)= 8.31 kcal/mol T*S(tot)= 33.53 kcal/mol sn=11 qrot/sn= 251140.8120 T*S(rot)= 8.26 kcal/mol T*S(tot)= 33.48 kcal/mol sn=12 qrot/sn= 230212.4110 T*S(rot)= 8.20 kcal/mol T*S(tot)= 33.43 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -656.16930452 Eh Total entropy correction ... -0.05457719 Eh -34.25 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -656.22388171 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.26081939 Eh 163.67 kcal/mol Total Time for Numerical Frequencies : 4260.933 sec Time for Reference State(s) : 20.260 sec Time for Displacements : 4222.904 sec Timings for individual modules: Sum of individual times ... 71.834 sec (= 1.197 min) GTO integral calculation ... 2.451 sec (= 0.041 min) 3.4 % SCF iterations ... 49.481 sec (= 0.825 min) 68.9 % SCF Gradient evaluation ... 19.902 sec (= 0.332 min) 27.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 11 minutes 54 seconds 0 msec