***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED 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 Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) 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 Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD 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, DLPNO-MP2 Gradient 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 Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR 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 Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel 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 ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 012_Freq_O.inp | 1> #Calculationg Frequencies for [CoIII(O)(PhBtBuIm3)] Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 0 1 | 12> Co -0.01149826826613 -0.00058995922643 -0.00952553944489 newGTO "def2-TZVPP" end | 13> O -0.08552185247248 0.00103212567464 1.64344419120054 newGTO "def2-TZVP" end | 14> C 1.1102581300445 9.767438193e-05 -1.55620230440887 newGTO "def2-TZVP" end | 15> C -1.04629467151385 1.33633931487196 -0.84164194723357 newGTO "def2-TZVP" end | 16> C -1.03461757306499 -1.35144289111583 -0.83294339457846 newGTO "def2-TZVP" end | 17> N -1.66484729021723 2.45579115825577 -0.35844168277828 | 18> C -2.49163431483686 2.96614314508311 -1.33828153477288 | 19> C -2.36481500863345 2.17334248655161 -2.42999281695162 | 20> N -1.45224448691716 1.20218722515646 -2.12190534952622 | 21> B -0.94382131991259 -0.01325056019859 -2.95204278954052 | 22> N 0.5939204982648 -0.00588436162896 -2.79162118831891 | 23> N 2.46491110012252 0.00510885119983 -1.71094124684365 | 24> C 2.76742262101967 0.00206643959498 -3.05913865959396 | 25> C 1.58873577003432 -0.00472465358308 -3.73254922492712 | 26> N -1.44160200761658 -1.22775147744608 -2.11400083478817 | 27> N -1.64464133165744 -2.47274622617776 -0.34316520639446 | 28> C -2.46803050324422 -2.9944356476549 -1.31973830937859 | 29> C -2.34728526668632 -2.20718522715344 -2.41609045172987 | 30> C -1.54833587511835 3.07681578340011 0.9931366329695 | 31> C -2.19341582439689 4.4609517668854 0.98310234673359 | 32> C -2.27627081276913 2.19746202635911 2.00467944424511 | 33> C -0.07585310047133 3.24327389271733 1.34987861021211 | 34> C 3.47262835269827 0.01126814819149 -0.62117552233656 | 35> C 4.88106428586364 0.01674142989999 -1.20413170642912 | 36> C 3.28162870539403 1.27241722231658 0.21465532762399 | 37> C 3.29262343816567 -1.24905096284233 0.21843566038413 | 38> C -1.52512714632711 -3.08541647904532 1.01212505053625 | 39> C -0.0521036859891 -3.23928291773777 1.37229727267204 | 40> C -2.26163950489793 -2.20633577034042 2.01770003810166 | 41> C -2.15964611199059 -4.47453953041993 1.00871764155593 | 42> H -2.03492317186582 4.91855272474789 1.97256215894285 | 43> H -1.73817622897596 5.12529267775353 0.23007566375524 | 44> H -3.34505931805469 2.11401559020317 1.74243016329435 | 45> H -2.2036838108663 2.65141057470588 3.00768020541602 | 46> H -1.81785516741176 1.19629387306717 2.0338608891489 | 47> H 0.43483743026583 3.87699900328766 0.60592842791223 | 48> H 0.42324803118953 2.26718087504303 1.40089873517418 | 49> H 0.00830717583909 3.73224284447951 2.33463418158382 | 50> H 5.07464087291418 0.91309263394336 -1.81622602055087 | 51> H 5.08342337528134 -0.88038561574017 -1.81227512213705 | 52> H 5.60036275889749 0.02206317430679 -0.36924947705639 | 53> H 3.41666118223731 2.17236046875111 -0.40889776238243 | 54> H 4.01896362564075 1.30124275216466 1.03352096391478 | 55> H 3.4354241777534 -2.14953517008371 -0.40258881874703 | 56> H 4.03013710488071 -1.26898134503065 1.03740975278765 | 57> H 2.28590307321632 -1.28515822916163 0.6638846764137 | 58> H 0.03343709213347 -3.72352821261967 2.35926249417143 | 59> H 0.46435024786584 -3.87280432637084 0.63214246316952 | 60> H -2.18728986352168 -2.65392514206919 3.02340091442415 | 61> H -1.81098362223119 -1.20148203689938 2.0418414336961 | 62> H -1.69921941912208 -5.13914122107352 0.2591249100416 | 63> H -3.24790250209172 -4.44373557768824 0.84041329239848 | 64> H -1.99776250877418 -4.92590216998181 2.0004871460024 | 65> H -3.28130542670623 4.42094719547726 0.8148983565635 | 66> H -3.33058738208367 -2.13285876282408 1.75304015768314 | 67> H 2.2747076634744 1.30103601896352 0.66005783238166 | 68> C -1.2952876332291 -0.01997068209224 -4.52431261949819 | 69> C -1.35826750089037 1.16930038705762 -5.27031325856235 | 70> C -1.52677622572949 1.17218622226331 -6.65413798992188 | 71> C -1.62032005857764 -0.0300390080391 -7.34998695622999 | 72> C -1.5185816252993 -1.22713644950782 -6.6465316955603 | 73> C -1.3499851148353 -1.21431729540694 -5.26275972377441 | 74> H -1.24592227013205 2.13572381866834 -4.77156399209765 | 75> H -1.57885832581184 2.12426980671483 -7.19179861245705 | 76> H -1.75939653643179 -0.03400413317474 -8.43587792941993 | 77> H -1.56410375990013 -2.18294177458074 -7.17820670186452 | 78> H -1.23077901509708 -2.17685919864577 -4.75815274661656 | 79> H -3.10132722342252 3.85061517256427 -1.19909454161727 | 80> H -2.86819162961045 2.23578240092886 -3.3891005008844 | 81> H 3.7821557115851 0.00527038644177 -3.44041806929564 | 82> H 1.38865141699244 -0.00881343793894 -4.80113012856119 | 83> H -3.07040088729462 -3.88302675566917 -1.1756881205624 | 84> H -2.85025017500937 -2.2793324844854 -3.37469054148443 | 85> H 0.44046300393324 -2.25965975060705 1.4206253499669 | 86> * | 87> | 88> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Co -0.011498 -0.000590 -0.009526 O -0.085522 0.001032 1.643444 C 1.110258 0.000098 -1.556202 C -1.046295 1.336339 -0.841642 C -1.034618 -1.351443 -0.832943 N -1.664847 2.455791 -0.358442 C -2.491634 2.966143 -1.338282 C -2.364815 2.173342 -2.429993 N -1.452244 1.202187 -2.121905 B -0.943821 -0.013251 -2.952043 N 0.593920 -0.005884 -2.791621 N 2.464911 0.005109 -1.710941 C 2.767423 0.002066 -3.059139 C 1.588736 -0.004725 -3.732549 N -1.441602 -1.227751 -2.114001 N -1.644641 -2.472746 -0.343165 C -2.468031 -2.994436 -1.319738 C -2.347285 -2.207185 -2.416090 C -1.548336 3.076816 0.993137 C -2.193416 4.460952 0.983102 C -2.276271 2.197462 2.004679 C -0.075853 3.243274 1.349879 C 3.472628 0.011268 -0.621176 C 4.881064 0.016741 -1.204132 C 3.281629 1.272417 0.214655 C 3.292623 -1.249051 0.218436 C -1.525127 -3.085416 1.012125 C -0.052104 -3.239283 1.372297 C -2.261640 -2.206336 2.017700 C -2.159646 -4.474540 1.008718 H -2.034923 4.918553 1.972562 H -1.738176 5.125293 0.230076 H -3.345059 2.114016 1.742430 H -2.203684 2.651411 3.007680 H -1.817855 1.196294 2.033861 H 0.434837 3.876999 0.605928 H 0.423248 2.267181 1.400899 H 0.008307 3.732243 2.334634 H 5.074641 0.913093 -1.816226 H 5.083423 -0.880386 -1.812275 H 5.600363 0.022063 -0.369249 H 3.416661 2.172360 -0.408898 H 4.018964 1.301243 1.033521 H 3.435424 -2.149535 -0.402589 H 4.030137 -1.268981 1.037410 H 2.285903 -1.285158 0.663885 H 0.033437 -3.723528 2.359262 H 0.464350 -3.872804 0.632142 H -2.187290 -2.653925 3.023401 H -1.810984 -1.201482 2.041841 H -1.699219 -5.139141 0.259125 H -3.247903 -4.443736 0.840413 H -1.997763 -4.925902 2.000487 H -3.281305 4.420947 0.814898 H -3.330587 -2.132859 1.753040 H 2.274708 1.301036 0.660058 C -1.295288 -0.019971 -4.524313 C -1.358268 1.169300 -5.270313 C -1.526776 1.172186 -6.654138 C -1.620320 -0.030039 -7.349987 C -1.518582 -1.227136 -6.646532 C -1.349985 -1.214317 -5.262760 H -1.245922 2.135724 -4.771564 H -1.578858 2.124270 -7.191799 H -1.759397 -0.034004 -8.435878 H -1.564104 -2.182942 -7.178207 H -1.230779 -2.176859 -4.758153 H -3.101327 3.850615 -1.199095 H -2.868192 2.235782 -3.389101 H 3.782156 0.005270 -3.440418 H 1.388651 -0.008813 -4.801130 H -3.070401 -3.883027 -1.175688 H -2.850250 -2.279332 -3.374691 H 0.440463 -2.259660 1.420625 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Co 27.0000 0 58.930 -0.021729 -0.001115 -0.018001 1 O 8.0000 0 15.999 -0.161613 0.001950 3.105659 2 C 6.0000 0 12.011 2.098084 0.000185 -2.940796 3 C 6.0000 0 12.011 -1.977210 2.525315 -1.590473 4 C 6.0000 0 12.011 -1.955144 -2.553857 -1.574035 5 N 7.0000 0 14.007 -3.146105 4.640773 -0.677357 6 C 6.0000 0 12.011 -4.708506 5.605198 -2.528986 7 C 6.0000 0 12.011 -4.468853 4.107022 -4.592021 8 N 7.0000 0 14.007 -2.744344 2.271805 -4.009820 9 B 5.0000 0 10.810 -1.783564 -0.025040 -5.578552 10 N 7.0000 0 14.007 1.122347 -0.011120 -5.275400 11 N 7.0000 0 14.007 4.658007 0.009654 -3.233210 12 C 6.0000 0 12.011 5.229671 0.003905 -5.780934 13 C 6.0000 0 12.011 3.002276 -0.008928 -7.053496 14 N 7.0000 0 14.007 -2.724233 -2.320114 -3.994883 15 N 7.0000 0 14.007 -3.107922 -4.672813 -0.648488 16 C 6.0000 0 12.011 -4.663902 -5.658663 -2.493944 17 C 6.0000 0 12.011 -4.435726 -4.170976 -4.565749 18 C 6.0000 0 12.011 -2.925931 5.814339 1.876756 19 C 6.0000 0 12.011 -4.144955 8.429977 1.857794 20 C 6.0000 0 12.011 -4.301528 4.152601 3.788295 21 C 6.0000 0 12.011 -0.143342 6.128899 2.550901 22 C 6.0000 0 12.011 6.562317 0.021294 -1.173852 23 C 6.0000 0 12.011 9.223875 0.031637 -2.275479 24 C 6.0000 0 12.011 6.201380 2.404520 0.405640 25 C 6.0000 0 12.011 6.222157 -2.360364 0.412784 26 C 6.0000 0 12.011 -2.882073 -5.830592 1.912639 27 C 6.0000 0 12.011 -0.098462 -6.121358 2.593266 28 C 6.0000 0 12.011 -4.273879 -4.169370 3.812900 29 C 6.0000 0 12.011 -4.081140 -8.455654 1.906200 30 H 1.0000 0 1.008 -3.845447 9.294718 3.727602 31 H 1.0000 0 1.008 -3.284677 9.685400 0.434780 32 H 1.0000 0 1.008 -6.321246 3.994911 3.292716 33 H 1.0000 0 1.008 -4.164359 5.010440 5.683692 34 H 1.0000 0 1.008 -3.435248 2.260668 3.843440 35 H 1.0000 0 1.008 0.821724 7.326466 1.145039 36 H 1.0000 0 1.008 0.799823 4.284351 2.647315 37 H 1.0000 0 1.008 0.015698 7.052917 4.411819 38 H 1.0000 0 1.008 9.589681 1.725495 -3.432170 39 H 1.0000 0 1.008 9.606278 -1.663688 -3.424704 40 H 1.0000 0 1.008 10.583152 0.041693 -0.697780 41 H 1.0000 0 1.008 6.456554 4.105166 -0.772705 42 H 1.0000 0 1.008 7.594741 2.458992 1.953072 43 H 1.0000 0 1.008 6.492011 -4.062033 -0.760783 44 H 1.0000 0 1.008 7.615855 -2.398027 1.960420 45 H 1.0000 0 1.008 4.319731 -2.428597 1.254560 46 H 1.0000 0 1.008 0.063187 -7.036449 4.458360 47 H 1.0000 0 1.008 0.877495 -7.318540 1.194576 48 H 1.0000 0 1.008 -4.133379 -5.015192 5.713400 49 H 1.0000 0 1.008 -3.422263 -2.270472 3.858521 50 H 1.0000 0 1.008 -3.211059 -9.711569 0.489675 51 H 1.0000 0 1.008 -6.137646 -8.397443 1.588151 52 H 1.0000 0 1.008 -3.775224 -9.308606 3.780373 53 H 1.0000 0 1.008 -6.200769 8.354379 1.539935 54 H 1.0000 0 1.008 -6.293898 -4.030519 3.312766 55 H 1.0000 0 1.008 4.298575 2.458602 1.247329 56 C 6.0000 0 12.011 -2.447739 -0.037739 -8.549712 57 C 6.0000 0 12.011 -2.566754 2.209657 -9.959449 58 C 6.0000 0 12.011 -2.885189 2.215111 -12.574498 59 C 6.0000 0 12.011 -3.061961 -0.056765 -13.889462 60 C 6.0000 0 12.011 -2.869703 -2.318952 -12.560125 61 C 6.0000 0 12.011 -2.551102 -2.294727 -9.945175 62 H 1.0000 0 1.008 -2.354452 4.035933 -9.016949 63 H 1.0000 0 1.008 -2.983610 4.014288 -13.590530 64 H 1.0000 0 1.008 -3.324778 -0.064258 -15.941499 65 H 1.0000 0 1.008 -2.955728 -4.125162 -13.564845 66 H 1.0000 0 1.008 -2.325835 -4.113668 -8.991606 67 H 1.0000 0 1.008 -5.860659 7.276608 -2.265960 68 H 1.0000 0 1.008 -5.420097 4.225016 -6.404472 69 H 1.0000 0 1.008 7.147238 0.009960 -6.501448 70 H 1.0000 0 1.008 2.624171 -0.016655 -9.072821 71 H 1.0000 0 1.008 -5.802217 -7.337857 -2.221729 72 H 1.0000 0 1.008 -5.386192 -4.307314 -6.377241 73 H 1.0000 0 1.008 0.832354 -4.270138 2.684593 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.654627164230 0.00000000 0.00000000 C 1 2 0 1.910640443744 146.61182704 0.00000000 C 1 2 3 1.884303902301 114.57588066 231.44125505 C 1 2 3 1.884036549433 114.39471942 128.23126327 N 4 1 2 1.367209664730 132.32358900 13.37471739 C 6 4 1 1.379899297085 108.84096179 190.69514899 C 7 6 4 1.355156649333 107.43346265 359.03321700 N 4 1 2 1.349765318509 120.89809189 202.56080480 B 9 4 1 1.557212668883 119.01390813 354.34012358 N 3 1 2 1.338992215612 121.36507170 179.82100377 N 3 1 2 1.363471276390 132.46847327 359.86675439 C 12 3 1 1.381723105506 109.16253718 179.95805565 C 13 12 3 1.357508969081 107.09401765 0.00000000 N 5 1 2 1.349831123104 120.85137323 157.57268310 N 5 1 2 1.367235469438 132.35786900 346.83787489 C 16 5 1 1.379791508105 108.83210678 169.19668638 C 17 16 5 1.355112783782 107.44525373 0.99098768 C 6 4 1 1.491982050322 128.72948468 9.50237837 C 19 6 4 1.527108787428 109.77526181 168.45151336 C 19 6 4 1.525244623829 108.87731701 287.67949023 C 19 6 4 1.524197710967 109.44650722 49.96072310 C 12 3 1 1.484291525405 126.24378503 0.02436303 C 23 12 3 1.524322684741 110.27563934 180.04467516 C 23 12 3 1.524988872806 108.71169087 299.25161100 C 23 12 3 1.525041956486 108.70216423 60.82790604 C 16 5 1 1.492132755413 128.78349215 350.47998946 C 27 16 5 1.524203734827 109.48056566 310.02644384 C 27 16 5 1.525258798487 108.87434335 72.34619838 C 27 16 5 1.527183283068 109.76579349 191.55042434 H 20 19 6 1.101612126622 108.04868853 183.57348630 H 20 19 6 1.102561164004 112.09882159 302.07040361 H 21 19 6 1.103651603586 110.37626111 299.36834317 H 21 19 6 1.103335254717 109.52923339 180.45021160 H 21 19 6 1.101514471898 110.05741028 60.86165509 H 22 19 6 1.102666861611 110.62693098 59.10883735 H 22 19 6 1.097480100926 110.67641305 297.70271908 H 22 19 6 1.102686321328 109.34051584 178.17349905 H 24 23 12 1.102532006531 112.17664393 61.39824773 H 24 23 12 1.102553650013 112.18539608 298.51016325 H 24 23 12 1.102019487666 108.26264932 179.95398818 H 25 23 12 1.103154600526 110.45757944 299.77175973 H 25 23 12 1.102286090851 110.18251129 179.95350254 H 26 23 12 1.103147887818 110.44922314 60.21610764 H 26 23 12 1.102289523108 110.18267935 180.04390034 H 26 23 12 1.101460146245 110.95428165 299.71112412 H 28 27 16 1.102683580537 109.31769325 181.90998378 H 28 27 16 1.102680000281 110.61091969 300.93770029 H 29 27 16 1.103312452342 109.54835205 179.53853900 H 29 27 16 1.101546438955 110.03872661 299.12984173 H 30 27 16 1.102532271575 112.10527155 57.86099908 H 30 27 16 1.101624803663 112.66532414 294.46857922 H 30 27 16 1.101608498212 108.03665223 176.35329051 H 20 19 6 1.101542888341 112.66050062 65.44158540 H 29 27 16 1.103672635828 110.36255595 60.61473062 H 25 23 12 1.101404744600 110.95505404 60.28779945 C 10 9 4 1.611088497765 116.88982788 188.02241255 C 57 10 9 1.405293240976 121.62158348 34.04180329 C 58 57 10 1.394049642414 122.28466074 173.36302227 C 59 58 57 1.392229053336 120.16404274 359.08236979 C 60 59 58 1.392207706106 119.01596083 358.83999669 C 61 60 59 1.394063837833 120.16428610 1.15331517 H 58 57 10 1.093319043482 120.08528498 355.10137960 H 59 58 57 1.094648181817 119.67774173 179.46680723 H 60 59 58 1.094768100816 120.49210890 179.58993442 H 61 60 59 1.094675475429 120.15394146 181.54935985 H 62 61 60 1.093309293431 117.59534949 182.63291083 H 7 6 4 1.083230921475 123.22874426 179.48342127 H 8 7 6 1.084976642529 129.42399221 178.43732991 H 13 12 3 1.084005303781 123.23937308 179.98161859 H 14 13 12 1.087159424418 130.34620264 179.99541764 H 17 16 5 1.083141123640 123.22475207 180.45939250 H 18 17 16 1.084939195449 129.41232593 181.52249429 H 28 27 16 1.097551409573 110.73340840 62.39154216 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.126792194142 0.00000000 0.00000000 C 1 2 0 3.610587179070 146.61182704 0.00000000 C 1 2 3 3.560818328428 114.57588066 231.44125505 C 1 2 3 3.560313104726 114.39471942 128.23126327 N 4 1 2 2.583651833989 132.32358900 13.37471739 C 6 4 1 2.607631763880 108.84096179 190.69514899 C 7 6 4 2.560874935801 107.43346265 359.03321700 N 4 1 2 2.550686797048 120.89809189 202.56080480 B 9 4 1 2.942705476461 119.01390813 354.34012358 N 3 1 2 2.530328582958 121.36507170 179.82100377 N 3 1 2 2.576587303845 132.46847327 359.86675439 C 12 3 1 2.611078262318 109.16253718 179.95805565 C 13 12 3 2.565320175904 107.09401765 0.00000000 N 5 1 2 2.550811149709 120.85137323 157.57268310 N 5 1 2 2.583700597821 132.35786900 346.83787489 C 16 5 1 2.607428072229 108.83210678 169.19668638 C 17 16 5 2.560792041924 107.44525373 0.99098768 C 6 4 1 2.819437471835 128.72948468 9.50237837 C 19 6 4 2.885817384944 109.77526181 168.45151336 C 19 6 4 2.882294626272 108.87731701 287.67949023 C 19 6 4 2.880316247677 109.44650722 49.96072310 C 12 3 1 2.804904485915 126.24378503 0.02436303 C 23 12 3 2.880552413884 110.27563934 180.04467516 C 23 12 3 2.881811326881 108.71169087 299.25161100 C 23 12 3 2.881911640498 108.70216423 60.82790604 C 16 5 1 2.819722263183 128.78349215 350.47998946 C 27 16 5 2.880327631123 109.48056566 310.02644384 C 27 16 5 2.882321412494 108.87434335 72.34619838 C 27 16 5 2.885958161302 109.76579349 191.55042434 H 20 19 6 2.081745225122 108.04868853 183.57348630 H 20 19 6 2.083538645865 112.09882159 302.07040361 H 21 19 6 2.085599278040 110.37626111 299.36834317 H 21 19 6 2.085001465315 109.52923339 180.45021160 H 21 19 6 2.081560684438 110.05741028 60.86165509 H 22 19 6 2.083738385396 110.62693098 59.10883735 H 22 19 6 2.073936828179 110.67641305 297.70271908 H 22 19 6 2.083775158931 109.34051584 178.17349905 H 24 23 12 2.083483546225 112.17664393 61.39824773 H 24 23 12 2.083524446481 112.18539608 298.51016325 H 24 23 12 2.082515025932 108.26264932 179.95398818 H 25 23 12 2.084660078370 110.45757944 299.77175973 H 25 23 12 2.083018832940 110.18251129 179.95350254 H 26 23 12 2.084647393190 110.44922314 60.21610764 H 26 23 12 2.083025318965 110.18267935 180.04390034 H 26 23 12 2.081458023832 110.95428165 299.71112412 H 28 27 16 2.083769979587 109.31769325 181.90998378 H 28 27 16 2.083763213884 110.61091969 300.93770029 H 29 27 16 2.084958375072 109.54835205 179.53853900 H 29 27 16 2.081621093421 110.03872661 299.12984173 H 30 27 16 2.083484047087 112.10527155 57.86099908 H 30 27 16 2.081769181258 112.66532414 294.46857922 H 30 27 16 2.081738368421 108.03665223 176.35329051 H 20 19 6 2.081614383734 112.66050062 65.44158540 H 29 27 16 2.085639023219 110.36255595 60.61473062 H 25 23 12 2.081353329895 110.95505404 60.28779945 C 10 9 4 3.044516038286 116.88982788 188.02241255 C 57 10 9 2.655619363294 121.62158348 34.04180329 C 58 57 10 2.634372041253 122.28466074 173.36302227 C 59 58 57 2.630931626493 120.16404274 359.08236979 C 60 59 58 2.630891286075 119.01596083 358.83999669 C 61 60 59 2.634398866707 120.16428610 1.15331517 H 58 57 10 2.066073569181 120.08528498 355.10137960 H 59 58 57 2.068585276630 119.67774173 179.46680723 H 60 59 58 2.068811890696 120.49210890 179.58993442 H 61 60 59 2.068636854080 120.15394146 181.54935985 H 62 61 60 2.066055144255 117.59534949 182.63291083 H 7 6 4 2.047009781383 123.22874426 179.48342127 H 8 7 6 2.050308716080 129.42399221 178.43732991 H 13 12 3 2.048473151865 123.23937308 179.98161859 H 14 13 12 2.054433576062 130.34620264 179.99541764 H 17 16 5 2.046840088068 123.22475207 180.45939250 H 18 17 16 2.050237951356 129.41232593 181.52249429 H 28 27 16 2.074071581992 110.73340840 62.39154216 --------------------- BASIS SET INFORMATION --------------------- There are 7 groups of distinct atoms Group 1 Type Co : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 Type H : 4s contracted to 2s pattern {31} Atom 0Co basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 3 Atom 3C basis set group => 3 Atom 4C basis set group => 3 Atom 5N basis set group => 4 Atom 6C basis set group => 5 Atom 7C basis set group => 5 Atom 8N basis set group => 4 Atom 9B basis set group => 6 Atom 10N basis set group => 4 Atom 11N basis set group => 4 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14N basis set group => 4 Atom 15N basis set group => 4 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28C basis set group => 5 Atom 29C basis set group => 5 Atom 30H basis set group => 7 Atom 31H basis set group => 7 Atom 32H basis set group => 7 Atom 33H basis set group => 7 Atom 34H basis set group => 7 Atom 35H basis set group => 7 Atom 36H basis set group => 7 Atom 37H basis set group => 7 Atom 38H basis set group => 7 Atom 39H basis set group => 7 Atom 40H basis set group => 7 Atom 41H basis set group => 7 Atom 42H basis set group => 7 Atom 43H basis set group => 7 Atom 44H basis set group => 7 Atom 45H basis set group => 7 Atom 46H basis set group => 7 Atom 47H basis set group => 7 Atom 48H basis set group => 7 Atom 49H basis set group => 7 Atom 50H basis set group => 7 Atom 51H basis set group => 7 Atom 52H basis set group => 7 Atom 53H basis set group => 7 Atom 54H basis set group => 7 Atom 55H basis set group => 7 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60C basis set group => 5 Atom 61C basis set group => 5 Atom 62H basis set group => 7 Atom 63H basis set group => 7 Atom 64H basis set group => 7 Atom 65H basis set group => 7 Atom 66H basis set group => 7 Atom 67H basis set group => 7 Atom 68H basis set group => 7 Atom 69H basis set group => 7 Atom 70H basis set group => 7 Atom 71H basis set group => 7 Atom 72H basis set group => 7 Atom 73H basis set group => 7 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 6 groups of distinct atoms Group 1 Type Co : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type B : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 6 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Co basis set group => 1 Atom 1O basis set group => 2 Atom 2C basis set group => 3 Atom 3C basis set group => 3 Atom 4C basis set group => 3 Atom 5N basis set group => 4 Atom 6C basis set group => 3 Atom 7C basis set group => 3 Atom 8N basis set group => 4 Atom 9B basis set group => 5 Atom 10N basis set group => 4 Atom 11N basis set group => 4 Atom 12C basis set group => 3 Atom 13C basis set group => 3 Atom 14N basis set group => 4 Atom 15N basis set group => 4 Atom 16C basis set group => 3 Atom 17C basis set group => 3 Atom 18C basis set group => 3 Atom 19C basis set group => 3 Atom 20C basis set group => 3 Atom 21C basis set group => 3 Atom 22C basis set group => 3 Atom 23C basis set group => 3 Atom 24C basis set group => 3 Atom 25C basis set group => 3 Atom 26C basis set group => 3 Atom 27C basis set group => 3 Atom 28C basis set group => 3 Atom 29C basis set group => 3 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54H basis set group => 6 Atom 55H basis set group => 6 Atom 56C basis set group => 3 Atom 57C basis set group => 3 Atom 58C basis set group => 3 Atom 59C basis set group => 3 Atom 60C basis set group => 3 Atom 61C basis set group => 3 Atom 62H basis set group => 6 Atom 63H basis set group => 6 Atom 64H basis set group => 6 Atom 65H basis set group => 6 Atom 66H basis set group => 6 Atom 67H basis set group => 6 Atom 68H basis set group => 6 Atom 69H basis set group => 6 Atom 70H basis set group => 6 Atom 71H basis set group => 6 Atom 72H basis set group => 6 Atom 73H basis set group => 6 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 643 # of primitive gaussian functions ... 1191 # of contracted shells ... 324 # of contracted basis functions ... 698 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1179 # of primitive gaussian functions ... 3165 # of contracted shells ... 738 # of contracted aux-basis functions ... 2222 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.18 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.009 sec) 39155 of 52650 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.008 sec) Storage of shell pair data ... done ( 0.004 sec) Shell pair data done in ( 0.021 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.576 sec ( 0.026 min) One electron matrix time ... 0.556 sec ( 0.009 min) = 35.3% Schwartz matrix evaluation time ... 0.531 sec ( 0.009 min) = 33.7% Two index repulsion integral time ... 0.165 sec ( 0.003 min) = 10.5% Cholesky decomposition of V ... 0.274 sec ( 0.005 min) = 17.4% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 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 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 2222 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 012_Freq_O Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 282 Basis Dimension Dim .... 698 Nuclear Repulsion ENuc .... 5024.5128222715 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # 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 .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency 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 ... 5.961e-05 Time for diagonalization ... 0.088 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.078 sec Total time needed ... 0.168 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) ... 91402 ( 0.0 sec) # of grid points (after weights+screening) ... 78530 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 78530 Total number of batches ... 1268 Average number of points per batch ... 61 Average number of grid points per atom ... 1061 Average number of shells per batch ... 207.26 (63.97%) Average number of basis functions per batch ... 453.23 (64.93%) Average number of large shells per batch ... 136.49 (65.86%) Average number of large basis fcns per batch ... 304.89 (67.27%) Maximum spatial batch extension ... 7.40, 6.54, 16.75 au Average spatial batch extension ... 0.12, 0.13, 0.13 au Time for grid setup = 0.433 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 ( 0.3 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 281.977728307 EX = -227.079260998 EC = -9.876933482 EX+EC = -236.956194480 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.4 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-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) ... 33428 ( 0.0 sec) # of grid points (after weights+screening) ... 29139 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 29139 Total number of batches ... 496 Average number of points per batch ... 58 Average number of grid points per atom ... 394 Average number of shells per batch ... 215.50 (66.51%) Average number of basis functions per batch ... 474.69 (68.01%) Average number of large shells per batch ... 142.88 (66.30%) Average number of large basis fcns per batch ... 321.50 (67.73%) Maximum spatial batch extension ... 6.49, 5.46, 9.62 au Average spatial batch extension ... 0.15, 0.16, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-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) ... 42556 ( 0.0 sec) # of grid points (after weights+screening) ... 36975 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 36975 Total number of batches ... 609 Average number of points per batch ... 60 Average number of grid points per atom ... 500 Average number of shells per batch ... 215.20 (66.42%) Average number of basis functions per batch ... 474.65 (68.00%) Average number of large shells per batch ... 143.05 (66.47%) Average number of large basis fcns per batch ... 323.10 (68.07%) Maximum spatial batch extension ... 6.90, 5.17, 8.97 au Average spatial batch extension ... 0.14, 0.15, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-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) ... 79336 ( 0.0 sec) # of grid points (after weights+screening) ... 68441 ( 0.2 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 0.2 sec Total number of grid points ... 68441 Total number of batches ... 1106 Average number of points per batch ... 61 Average number of grid points per atom ... 925 Average number of shells per batch ... 208.25 (64.28%) Average number of basis functions per batch ... 456.51 (65.40%) Average number of large shells per batch ... 137.28 (65.92%) Average number of large basis fcns per batch ... 307.00 (67.25%) Maximum spatial batch extension ... 7.11, 5.51, 15.67 au Average spatial batch extension ... 0.12, 0.13, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.576 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Co used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for B used is 3.8692 Bohr (= 2.0475 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.3s) GEPOL surface points ... 2417 GEPOL Volume ... 4085.4962 GEPOL Surface-area ... 1723.6210 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.4s) Overall time for CPCM initialization ... 0.8s -------------- 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 -2858.1639383749 0.000000000000 0.03966323 0.00031182 0.2887895 0.121546662 1 -2858.7004097007 -0.536471325743 0.03863650 0.00035877 0.1699116 0.076126341 2 -2858.9760551135 -0.275645412795 0.04906183 0.00041861 0.0887084 0.035158010 3 -2859.0595683972 -0.083513283698 0.04385525 0.00040869 0.0540283 0.017310982 4 -2859.0536967979 0.005871599280 0.01597872 0.00017405 0.0493321 0.012302683 5 -2859.0745645436 -0.020867745715 0.01039618 0.00008107 0.0082395 0.004550444 6 -2859.0766193698 -0.002054826136 0.00920158 0.00011612 0.0097923 0.002578066 7 -2859.0791117765 -0.002492406742 0.01225512 0.00008819 0.0143383 0.005543979 8 -2859.0794567839 -0.000345007371 0.00525208 0.00005099 0.0087920 0.004429721 9 -2859.0809474627 -0.001490678811 0.00143568 0.00001952 0.0011377 0.000773222 10 -2859.0809444943 0.000002968391 0.00061689 0.00000935 0.0015036 0.000887407 11 -2859.0810167266 -0.000072232285 0.00069872 0.00000510 0.0004543 0.000252324 *** 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 12 -2859.08102535 -0.0000086218 0.000206 0.000206 0.000233 0.000002 *** Restarting incremental Fock matrix formation *** 13 -2859.08103176 -0.0000064082 0.000085 0.000376 0.000887 0.000005 14 -2859.08102910 0.0000026540 0.000633 0.000466 0.000260 0.000002 15 -2859.08103018 -0.0000010732 0.000330 0.000677 0.000629 0.000005 16 -2859.08102530 0.0000048783 0.000412 0.000583 0.000342 0.000004 17 -2859.08103182 -0.0000065268 0.000091 0.000408 0.000195 0.000002 18 -2859.08103114 0.0000006862 0.000284 0.000320 0.000132 0.000001 19 -2859.08103198 -0.0000008449 0.000019 0.000065 0.000054 0.000001 20 -2859.08103195 0.0000000283 0.000037 0.000046 0.000027 0.000000 21 -2859.08103202 -0.0000000626 0.000003 0.000010 0.000013 0.000000 22 -2859.08103208 -0.0000000606 0.000004 0.000006 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 23 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 355948 ( 0.0 sec) # of grid points (after weights+screening) ... 297200 ( 0.7 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.0 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 297200 Total number of batches ... 4680 Average number of points per batch ... 63 Average number of grid points per atom ... 4016 Average number of shells per batch ... 197.36 (60.91%) Average number of basis functions per batch ... 427.55 (61.25%) Average number of large shells per batch ... 128.59 (65.15%) Average number of large basis fcns per batch ... 287.20 (67.17%) Maximum spatial batch extension ... 8.58, 7.43, 14.74 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 2.2 sec Final integration ... done ( 1.9 sec) Change in XC energy ... -0.000344539 Integrated number of electrons ... 281.999948073 Previous integrated no of electrons ... 282.002634527 Old exchange energy = -30.495821070 Eh New exchange energy = -30.496576265 Eh Exchange energy change after final integration = -0.000755195 Eh Total energy after final integration = -2859.082131794 Eh Final COS-X integration done in = 18.413 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2859.08213179 Eh -77799.58006 eV Components: Nuclear Repulsion : 5024.51282227 Eh 136723.94481 eV Electronic Energy : -7883.59495407 Eh -214523.52487 eV One Electron Energy: -13935.65575193 Eh -379208.47160 eV Two Electron Energy: 6052.06079787 Eh 164684.94673 eV CPCM Dielectric : -0.02778475 Eh -0.75606 eV Virial components: Potential Energy : -5704.50651453 Eh -155227.51387 eV Kinetic Energy : 2845.42438273 Eh 77427.93381 eV Virial Ratio : 2.00479990 DFT components: N(Alpha) : 140.999974036306 electrons N(Beta) : 140.999974036306 electrons N(Total) : 281.999948072612 electrons E(X) : -228.874361589422 Eh E(C) : -11.592721405723 Eh E(XC) : -240.467082995144 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03870257 Charge-correction : -0.00050240 Eh -0.01367 eV Free-energy (cav+disp) : 0.00730777 Eh 0.19885 eV Corrected G(solv) : -2859.07532642 Eh -77799.39488 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.8215e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8866e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8036e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 3.6104e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.1697e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (012_Freq_O.gbw) **** **** DENSITY FILE WAS UPDATED (012_Freq_O.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (012_Freq_O.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -276.794563 -7531.9630 1 1.0000 -32.651919 -888.5039 2 1.0000 -28.353253 -771.5312 3 1.0000 -28.344643 -771.2970 4 1.0000 -28.338022 -771.1168 5 1.0000 -18.874558 -513.6028 6 1.0000 -14.226098 -387.1118 7 1.0000 -14.226080 -387.1113 8 1.0000 -14.222640 -387.0177 9 1.0000 -14.194379 -386.2487 10 1.0000 -14.194339 -386.2476 11 1.0000 -14.189015 -386.1027 12 1.0000 -10.101252 -274.8690 13 1.0000 -10.098573 -274.7962 14 1.0000 -10.098569 -274.7960 15 1.0000 -10.090297 -274.5709 16 1.0000 -10.090203 -274.5684 17 1.0000 -10.074919 -274.1525 18 1.0000 -10.066250 -273.9166 19 1.0000 -10.066179 -273.9146 20 1.0000 -10.065812 -273.9047 21 1.0000 -10.064770 -273.8763 22 1.0000 -10.064735 -273.8754 23 1.0000 -10.063538 -273.8428 24 1.0000 -10.044350 -273.3207 25 1.0000 -10.043459 -273.2964 26 1.0000 -10.043409 -273.2950 27 1.0000 -10.042644 -273.2742 28 1.0000 -10.042597 -273.2730 29 1.0000 -10.034730 -273.0589 30 1.0000 -10.032269 -272.9919 31 1.0000 -10.029809 -272.9250 32 1.0000 -10.029808 -272.9250 33 1.0000 -10.027567 -272.8640 34 1.0000 -10.027551 -272.8635 35 1.0000 -10.020106 -272.6609 36 1.0000 -10.020023 -272.6587 37 1.0000 -10.017107 -272.5794 38 1.0000 -10.017054 -272.5779 39 1.0000 -6.651890 -181.0071 40 1.0000 -3.641704 -99.0958 41 1.0000 -2.355145 -64.0868 42 1.0000 -2.339187 -63.6525 43 1.0000 -2.328081 -63.3503 44 1.0000 -0.999101 -27.1869 45 1.0000 -0.990040 -26.9404 46 1.0000 -0.989612 -26.9287 47 1.0000 -0.888175 -24.1685 48 1.0000 -0.868467 -23.6322 49 1.0000 -0.867701 -23.6113 50 1.0000 -0.815270 -22.1846 51 1.0000 -0.805561 -21.9204 52 1.0000 -0.777155 -21.1475 53 1.0000 -0.766793 -20.8655 54 1.0000 -0.765398 -20.8275 55 1.0000 -0.729691 -19.8559 56 1.0000 -0.717272 -19.5180 57 1.0000 -0.715426 -19.4677 58 1.0000 -0.708514 -19.2797 59 1.0000 -0.706997 -19.2384 60 1.0000 -0.661102 -17.9895 61 1.0000 -0.657586 -17.8938 62 1.0000 -0.654867 -17.8198 63 1.0000 -0.653650 -17.7867 64 1.0000 -0.650925 -17.7126 65 1.0000 -0.649810 -17.6822 66 1.0000 -0.628623 -17.1057 67 1.0000 -0.608017 -16.5450 68 1.0000 -0.607782 -16.5386 69 1.0000 -0.599912 -16.3244 70 1.0000 -0.574279 -15.6269 71 1.0000 -0.571578 -15.5534 72 1.0000 -0.567872 -15.4526 73 1.0000 -0.567601 -15.4452 74 1.0000 -0.538462 -14.6523 75 1.0000 -0.523058 -14.2331 76 1.0000 -0.521046 -14.1784 77 1.0000 -0.519105 -14.1256 78 1.0000 -0.494377 -13.4527 79 1.0000 -0.491294 -13.3688 80 1.0000 -0.485435 -13.2094 81 1.0000 -0.463696 -12.6178 82 1.0000 -0.454742 -12.3742 83 1.0000 -0.454598 -12.3702 84 1.0000 -0.441287 -12.0080 85 1.0000 -0.440299 -11.9812 86 1.0000 -0.439904 -11.9704 87 1.0000 -0.436700 -11.8832 88 1.0000 -0.429175 -11.6785 89 1.0000 -0.429146 -11.6776 90 1.0000 -0.422943 -11.5089 91 1.0000 -0.420751 -11.4492 92 1.0000 -0.417464 -11.3598 93 1.0000 -0.416685 -11.3386 94 1.0000 -0.415469 -11.3055 95 1.0000 -0.404560 -11.0086 96 1.0000 -0.404147 -10.9974 97 1.0000 -0.400560 -10.8998 98 1.0000 -0.400297 -10.8926 99 1.0000 -0.392747 -10.6872 100 1.0000 -0.386832 -10.5262 101 1.0000 -0.385429 -10.4881 102 1.0000 -0.375113 -10.2074 103 1.0000 -0.368127 -10.0172 104 1.0000 -0.367902 -10.0111 105 1.0000 -0.361207 -9.8289 106 1.0000 -0.360810 -9.8181 107 1.0000 -0.359342 -9.7782 108 1.0000 -0.355288 -9.6679 109 1.0000 -0.354584 -9.6487 110 1.0000 -0.352191 -9.5836 111 1.0000 -0.351023 -9.5518 112 1.0000 -0.350698 -9.5430 113 1.0000 -0.347904 -9.4669 114 1.0000 -0.347119 -9.4456 115 1.0000 -0.344176 -9.3655 116 1.0000 -0.337822 -9.1926 117 1.0000 -0.329403 -8.9635 118 1.0000 -0.328883 -8.9494 119 1.0000 -0.326119 -8.8742 120 1.0000 -0.322905 -8.7867 121 1.0000 -0.320725 -8.7274 122 1.0000 -0.320346 -8.7170 123 1.0000 -0.316433 -8.6106 124 1.0000 -0.314900 -8.5689 125 1.0000 -0.308418 -8.3925 126 1.0000 -0.295986 -8.0542 127 1.0000 -0.290141 -7.8951 128 1.0000 -0.282899 -7.6981 129 1.0000 -0.278692 -7.5836 130 1.0000 -0.267369 -7.2755 131 1.0000 -0.264544 -7.1986 132 1.0000 -0.254351 -6.9212 133 1.0000 -0.245014 -6.6672 134 1.0000 -0.244915 -6.6645 135 1.0000 -0.242175 -6.5899 136 1.0000 -0.237171 -6.4538 137 1.0000 -0.212759 -5.7895 138 1.0000 -0.194670 -5.2973 139 1.0000 -0.181078 -4.9274 140 1.0000 -0.163078 -4.4376 141 0.0000 -0.072365 -1.9692 142 0.0000 -0.052449 -1.4272 143 0.0000 -0.024981 -0.6798 144 0.0000 -0.021641 -0.5889 145 0.0000 0.001319 0.0359 146 0.0000 0.011253 0.3062 147 0.0000 0.019518 0.5311 148 0.0000 0.022933 0.6240 149 0.0000 0.031238 0.8500 150 0.0000 0.034631 0.9424 151 0.0000 0.046179 1.2566 152 0.0000 0.056182 1.5288 153 0.0000 0.057408 1.5622 154 0.0000 0.061903 1.6845 155 0.0000 0.073635 2.0037 156 0.0000 0.081829 2.2267 157 0.0000 0.083617 2.2753 158 0.0000 0.084690 2.3045 159 0.0000 0.089279 2.4294 160 0.0000 0.093814 2.5528 161 0.0000 0.094363 2.5677 162 0.0000 0.097459 2.6520 163 0.0000 0.098966 2.6930 164 0.0000 0.102737 2.7956 165 0.0000 0.103770 2.8237 166 0.0000 0.107717 2.9311 167 0.0000 0.110055 2.9948 168 0.0000 0.112974 3.0742 169 0.0000 0.113752 3.0954 170 0.0000 0.119898 3.2626 171 0.0000 0.125112 3.4045 172 0.0000 0.127448 3.4680 173 0.0000 0.129680 3.5288 174 0.0000 0.134568 3.6618 175 0.0000 0.136589 3.7168 176 0.0000 0.144734 3.9384 177 0.0000 0.147036 4.0010 178 0.0000 0.147689 4.0188 179 0.0000 0.149643 4.0720 180 0.0000 0.154459 4.2030 181 0.0000 0.157473 4.2851 182 0.0000 0.158037 4.3004 183 0.0000 0.159927 4.3518 184 0.0000 0.161760 4.4017 185 0.0000 0.164052 4.4641 186 0.0000 0.165957 4.5159 187 0.0000 0.169019 4.5992 188 0.0000 0.171668 4.6713 189 0.0000 0.172798 4.7021 190 0.0000 0.174871 4.7585 191 0.0000 0.178376 4.8539 192 0.0000 0.179153 4.8750 193 0.0000 0.180111 4.9011 194 0.0000 0.183163 4.9841 195 0.0000 0.188323 5.1245 196 0.0000 0.189767 5.1638 197 0.0000 0.198970 5.4142 198 0.0000 0.199284 5.4228 199 0.0000 0.205214 5.5842 200 0.0000 0.212823 5.7912 201 0.0000 0.214556 5.8384 202 0.0000 0.224431 6.1071 203 0.0000 0.225776 6.1437 204 0.0000 0.234111 6.3705 205 0.0000 0.236077 6.4240 206 0.0000 0.240521 6.5449 207 0.0000 0.241828 6.5805 208 0.0000 0.245695 6.6857 209 0.0000 0.251773 6.8511 210 0.0000 0.256427 6.9777 211 0.0000 0.257291 7.0012 212 0.0000 0.267683 7.2840 213 0.0000 0.270497 7.3606 214 0.0000 0.277649 7.5552 215 0.0000 0.278012 7.5651 216 0.0000 0.284828 7.7506 217 0.0000 0.286319 7.7911 218 0.0000 0.294989 8.0271 219 0.0000 0.296560 8.0698 220 0.0000 0.299060 8.1378 221 0.0000 0.302119 8.2211 222 0.0000 0.307741 8.3741 223 0.0000 0.313166 8.5217 224 0.0000 0.317483 8.6391 225 0.0000 0.325183 8.8487 226 0.0000 0.336716 9.1625 227 0.0000 0.350951 9.5499 228 0.0000 0.355699 9.6791 229 0.0000 0.358303 9.7499 230 0.0000 0.368552 10.0288 231 0.0000 0.371411 10.1066 232 0.0000 0.373979 10.1765 233 0.0000 0.378366 10.2959 234 0.0000 0.383050 10.4233 235 0.0000 0.383949 10.4478 236 0.0000 0.386537 10.5182 237 0.0000 0.390936 10.6379 238 0.0000 0.398775 10.8512 239 0.0000 0.403582 10.9820 240 0.0000 0.404742 11.0136 241 0.0000 0.408474 11.1151 242 0.0000 0.412064 11.2128 243 0.0000 0.416833 11.3426 244 0.0000 0.416878 11.3438 245 0.0000 0.428961 11.6726 246 0.0000 0.436111 11.8672 247 0.0000 0.441390 12.0108 248 0.0000 0.445814 12.1312 249 0.0000 0.449194 12.2232 250 0.0000 0.451420 12.2838 251 0.0000 0.451996 12.2994 252 0.0000 0.458160 12.4672 253 0.0000 0.463168 12.6035 254 0.0000 0.465798 12.6750 255 0.0000 0.467467 12.7204 256 0.0000 0.470729 12.8092 257 0.0000 0.475554 12.9405 258 0.0000 0.479736 13.0543 259 0.0000 0.483126 13.1465 260 0.0000 0.484239 13.1768 261 0.0000 0.491029 13.3616 262 0.0000 0.494669 13.4606 263 0.0000 0.504783 13.7358 264 0.0000 0.506214 13.7748 265 0.0000 0.515038 14.0149 266 0.0000 0.515906 14.0385 267 0.0000 0.526074 14.3152 268 0.0000 0.528027 14.3684 269 0.0000 0.528721 14.3872 270 0.0000 0.535487 14.5713 271 0.0000 0.540747 14.7145 272 0.0000 0.543326 14.7847 273 0.0000 0.544651 14.8207 274 0.0000 0.553132 15.0515 275 0.0000 0.554810 15.0971 276 0.0000 0.562077 15.2949 277 0.0000 0.563087 15.3224 278 0.0000 0.571187 15.5428 279 0.0000 0.575054 15.6480 280 0.0000 0.580104 15.7854 281 0.0000 0.581268 15.8171 282 0.0000 0.585679 15.9371 283 0.0000 0.587661 15.9911 284 0.0000 0.595273 16.1982 285 0.0000 0.610587 16.6149 286 0.0000 0.615171 16.7396 287 0.0000 0.617408 16.8005 288 0.0000 0.628498 17.1023 289 0.0000 0.633605 17.2413 290 0.0000 0.633831 17.2474 291 0.0000 0.636205 17.3120 292 0.0000 0.644130 17.5277 293 0.0000 0.644535 17.5387 294 0.0000 0.648008 17.6332 295 0.0000 0.648612 17.6496 296 0.0000 0.650691 17.7062 297 0.0000 0.656343 17.8600 298 0.0000 0.657703 17.8970 299 0.0000 0.660765 17.9803 300 0.0000 0.662108 18.0169 301 0.0000 0.666863 18.1463 302 0.0000 0.668105 18.1801 303 0.0000 0.671518 18.2729 304 0.0000 0.673782 18.3345 305 0.0000 0.675624 18.3847 306 0.0000 0.678195 18.4546 307 0.0000 0.680305 18.5120 308 0.0000 0.682091 18.5606 309 0.0000 0.682862 18.5816 310 0.0000 0.685725 18.6595 311 0.0000 0.686541 18.6817 312 0.0000 0.690076 18.7779 313 0.0000 0.690384 18.7863 314 0.0000 0.695355 18.9216 315 0.0000 0.700622 19.0649 316 0.0000 0.700701 19.0670 317 0.0000 0.701403 19.0861 318 0.0000 0.701818 19.0974 319 0.0000 0.706992 19.2382 320 0.0000 0.710366 19.3300 321 0.0000 0.711498 19.3609 322 0.0000 0.713065 19.4035 323 0.0000 0.714956 19.4549 324 0.0000 0.716534 19.4979 325 0.0000 0.718508 19.5516 326 0.0000 0.720559 19.6074 327 0.0000 0.723177 19.6787 328 0.0000 0.724240 19.7076 329 0.0000 0.728943 19.8356 330 0.0000 0.732756 19.9393 331 0.0000 0.736207 20.0332 332 0.0000 0.736862 20.0510 333 0.0000 0.737958 20.0809 334 0.0000 0.744469 20.2580 335 0.0000 0.745806 20.2944 336 0.0000 0.748413 20.3654 337 0.0000 0.752893 20.4873 338 0.0000 0.756899 20.5963 339 0.0000 0.761000 20.7079 340 0.0000 0.764289 20.7974 341 0.0000 0.768379 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241 0.0000 0.408474 11.1151 242 0.0000 0.412064 11.2128 243 0.0000 0.416833 11.3426 244 0.0000 0.416878 11.3438 245 0.0000 0.428961 11.6726 246 0.0000 0.436111 11.8672 247 0.0000 0.441390 12.0108 248 0.0000 0.445814 12.1312 249 0.0000 0.449194 12.2232 250 0.0000 0.451420 12.2838 251 0.0000 0.451996 12.2994 252 0.0000 0.458160 12.4672 253 0.0000 0.463168 12.6035 254 0.0000 0.465798 12.6750 255 0.0000 0.467467 12.7204 256 0.0000 0.470729 12.8092 257 0.0000 0.475554 12.9405 258 0.0000 0.479736 13.0543 259 0.0000 0.483126 13.1465 260 0.0000 0.484239 13.1768 261 0.0000 0.491029 13.3616 262 0.0000 0.494669 13.4606 263 0.0000 0.504783 13.7358 264 0.0000 0.506214 13.7748 265 0.0000 0.515038 14.0149 266 0.0000 0.515906 14.0385 267 0.0000 0.526074 14.3152 268 0.0000 0.528027 14.3684 269 0.0000 0.528721 14.3872 270 0.0000 0.535487 14.5713 271 0.0000 0.540747 14.7145 272 0.0000 0.543326 14.7847 273 0.0000 0.544651 14.8207 274 0.0000 0.553132 15.0515 275 0.0000 0.554810 15.0971 276 0.0000 0.562077 15.2949 277 0.0000 0.563087 15.3224 278 0.0000 0.571187 15.5428 279 0.0000 0.575054 15.6480 280 0.0000 0.580104 15.7854 281 0.0000 0.581268 15.8171 282 0.0000 0.585679 15.9371 283 0.0000 0.587661 15.9911 284 0.0000 0.595273 16.1982 285 0.0000 0.610587 16.6149 286 0.0000 0.615171 16.7396 287 0.0000 0.617408 16.8005 288 0.0000 0.628498 17.1023 289 0.0000 0.633605 17.2413 290 0.0000 0.633831 17.2474 291 0.0000 0.636205 17.3120 292 0.0000 0.644130 17.5277 293 0.0000 0.644535 17.5387 294 0.0000 0.648008 17.6332 295 0.0000 0.648612 17.6496 296 0.0000 0.650691 17.7062 297 0.0000 0.656343 17.8600 298 0.0000 0.657703 17.8970 299 0.0000 0.660765 17.9803 300 0.0000 0.662108 18.0169 301 0.0000 0.666863 18.1463 302 0.0000 0.668105 18.1801 303 0.0000 0.671518 18.2729 304 0.0000 0.673782 18.3345 305 0.0000 0.675624 18.3847 306 0.0000 0.678195 18.4546 307 0.0000 0.680305 18.5120 308 0.0000 0.682091 18.5606 309 0.0000 0.682862 18.5816 310 0.0000 0.685725 18.6595 311 0.0000 0.686541 18.6817 312 0.0000 0.690076 18.7779 313 0.0000 0.690384 18.7863 314 0.0000 0.695355 18.9216 315 0.0000 0.700622 19.0649 316 0.0000 0.700701 19.0670 317 0.0000 0.701403 19.0861 318 0.0000 0.701818 19.0974 319 0.0000 0.706992 19.2382 320 0.0000 0.710366 19.3300 321 0.0000 0.711498 19.3609 322 0.0000 0.713065 19.4035 323 0.0000 0.714956 19.4549 324 0.0000 0.716534 19.4979 325 0.0000 0.718508 19.5516 326 0.0000 0.720559 19.6074 327 0.0000 0.723177 19.6787 328 0.0000 0.724240 19.7076 329 0.0000 0.728943 19.8356 330 0.0000 0.732756 19.9393 331 0.0000 0.736207 20.0332 332 0.0000 0.736862 20.0510 333 0.0000 0.737958 20.0809 334 0.0000 0.744469 20.2580 335 0.0000 0.745806 20.2944 336 0.0000 0.748413 20.3654 337 0.0000 0.752893 20.4873 338 0.0000 0.756899 20.5963 339 0.0000 0.761000 20.7079 340 0.0000 0.764289 20.7974 341 0.0000 0.768379 20.9087 342 0.0000 0.771464 20.9926 343 0.0000 0.781562 21.2674 344 0.0000 0.783681 21.3250 345 0.0000 0.790286 21.5048 346 0.0000 0.799155 21.7461 347 0.0000 0.801184 21.8013 348 0.0000 0.802851 21.8467 349 0.0000 0.815271 22.1847 350 0.0000 0.819445 22.2982 351 0.0000 0.829437 22.5701 352 0.0000 0.834335 22.7034 353 0.0000 0.847117 23.0512 354 0.0000 0.853200 23.2167 355 0.0000 0.855907 23.2904 356 0.0000 0.857401 23.3311 357 0.0000 0.865407 23.5489 358 0.0000 0.869159 23.6510 359 0.0000 0.873718 23.7751 360 0.0000 0.883880 24.0516 361 0.0000 0.885781 24.1033 362 0.0000 0.890425 24.2297 363 0.0000 0.893358 24.3095 364 0.0000 0.902486 24.5579 365 0.0000 0.904539 24.6138 366 0.0000 0.907741 24.7009 367 0.0000 0.910329 24.7713 368 0.0000 0.918583 24.9959 369 0.0000 0.926953 25.2237 370 0.0000 0.947352 25.7788 371 0.0000 0.951298 25.8861 372 0.0000 0.955727 26.0067 373 0.0000 0.956178 26.0189 374 0.0000 0.970854 26.4183 375 0.0000 0.977555 26.6006 376 0.0000 0.984232 26.7823 377 0.0000 0.985218 26.8091 378 0.0000 1.005133 27.3511 379 0.0000 1.010148 27.4875 380 0.0000 1.016139 27.6505 381 0.0000 1.017443 27.6860 382 0.0000 1.022650 27.8277 383 0.0000 1.027108 27.9490 384 0.0000 1.032014 28.0825 385 0.0000 1.036228 28.1972 386 0.0000 1.044339 28.4179 387 0.0000 1.057037 28.7634 388 0.0000 1.057475 28.7754 389 0.0000 1.065045 28.9814 390 0.0000 1.065986 29.0070 391 0.0000 1.079731 29.3810 392 0.0000 1.087590 29.5948 393 0.0000 1.091133 29.6913 394 0.0000 1.097713 29.8703 395 0.0000 1.101882 29.9837 396 0.0000 1.118098 30.4250 397 0.0000 1.124094 30.5882 398 0.0000 1.126590 30.6561 399 0.0000 1.135307 30.8933 400 0.0000 1.147208 31.2171 401 0.0000 1.154434 31.4137 402 0.0000 1.154819 31.4242 403 0.0000 1.170040 31.8384 404 0.0000 1.174370 31.9562 405 0.0000 1.191273 32.4162 406 0.0000 1.205640 32.8071 407 0.0000 1.207100 32.8469 408 0.0000 1.210994 32.9528 409 0.0000 1.220764 33.2187 410 0.0000 1.233955 33.5776 411 0.0000 1.236007 33.6335 412 0.0000 1.245929 33.9035 413 0.0000 1.254619 34.1399 414 0.0000 1.254817 34.1453 415 0.0000 1.263092 34.3705 416 0.0000 1.263187 34.3731 417 0.0000 1.270110 34.5614 418 0.0000 1.284602 34.9558 419 0.0000 1.311077 35.6762 420 0.0000 1.317929 35.8627 421 0.0000 1.326867 36.1059 422 0.0000 1.328543 36.1515 423 0.0000 1.349485 36.7214 424 0.0000 1.351966 36.7889 425 0.0000 1.354725 36.8639 426 0.0000 1.370513 37.2936 427 0.0000 1.372577 37.3497 428 0.0000 1.390693 37.8427 429 0.0000 1.406128 38.2627 430 0.0000 1.410072 38.3700 431 0.0000 1.418962 38.6119 432 0.0000 1.434695 39.0400 433 0.0000 1.435354 39.0580 434 0.0000 1.446674 39.3660 435 0.0000 1.448856 39.4254 436 0.0000 1.454101 39.5681 437 0.0000 1.462990 39.8100 438 0.0000 1.471094 40.0305 439 0.0000 1.484940 40.4073 440 0.0000 1.492955 40.6254 441 0.0000 1.497683 40.7540 442 0.0000 1.498925 40.7878 443 0.0000 1.524809 41.4922 444 0.0000 1.532563 41.7032 445 0.0000 1.545821 42.0639 446 0.0000 1.547836 42.1188 447 0.0000 1.560756 42.4703 448 0.0000 1.563171 42.5360 449 0.0000 1.588692 43.2305 450 0.0000 1.596622 43.4463 451 0.0000 1.620474 44.0953 452 0.0000 1.631138 44.3855 453 0.0000 1.636347 44.5273 454 0.0000 1.645703 44.7818 455 0.0000 1.652677 44.9716 456 0.0000 1.657986 45.1161 457 0.0000 1.671497 45.4837 458 0.0000 1.691274 46.0219 459 0.0000 1.698794 46.2265 460 0.0000 1.702583 46.3296 461 0.0000 1.710393 46.5422 462 0.0000 1.710682 46.5500 463 0.0000 1.717708 46.7412 464 0.0000 1.721688 46.8495 465 0.0000 1.736936 47.2644 466 0.0000 1.740031 47.3487 467 0.0000 1.748496 47.5790 468 0.0000 1.757414 47.8217 469 0.0000 1.758671 47.8559 470 0.0000 1.770118 48.1674 471 0.0000 1.772040 48.2197 472 0.0000 1.800012 48.9808 473 0.0000 1.801363 49.0176 474 0.0000 1.807483 49.1841 475 0.0000 1.813229 49.3405 476 0.0000 1.814914 49.3863 477 0.0000 1.832590 49.8673 478 0.0000 1.834144 49.9096 479 0.0000 1.836912 49.9849 480 0.0000 1.843940 50.1761 481 0.0000 1.849271 50.3212 482 0.0000 1.852197 50.4008 483 0.0000 1.858461 50.5713 484 0.0000 1.861568 50.6558 485 0.0000 1.867948 50.8294 486 0.0000 1.882534 51.2263 487 0.0000 1.904769 51.8314 488 0.0000 1.907315 51.9007 489 0.0000 1.918320 52.2001 490 0.0000 1.924364 52.3646 491 0.0000 1.927349 52.4458 492 0.0000 1.945581 52.9420 493 0.0000 1.947182 52.9855 494 0.0000 1.962386 53.3992 495 0.0000 1.967516 53.5388 496 0.0000 1.984946 54.0131 497 0.0000 1.987610 54.0856 498 0.0000 1.994969 54.2859 499 0.0000 2.000732 54.4427 500 0.0000 2.003003 54.5045 501 0.0000 2.004273 54.5390 502 0.0000 2.008074 54.6425 503 0.0000 2.023263 55.0558 504 0.0000 2.029247 55.2186 505 0.0000 2.036942 55.4280 506 0.0000 2.047986 55.7285 507 0.0000 2.048850 55.7520 508 0.0000 2.052419 55.8492 509 0.0000 2.057645 55.9914 510 0.0000 2.065935 56.2169 511 0.0000 2.084268 56.7158 512 0.0000 2.084426 56.7201 513 0.0000 2.089863 56.8681 514 0.0000 2.095063 57.0096 515 0.0000 2.103185 57.2306 516 0.0000 2.112372 57.4806 517 0.0000 2.114495 57.5383 518 0.0000 2.119480 57.6740 519 0.0000 2.122349 57.7521 520 0.0000 2.127263 57.8858 521 0.0000 2.128793 57.9274 522 0.0000 2.133040 58.0430 523 0.0000 2.134941 58.0947 524 0.0000 2.139816 58.2274 525 0.0000 2.141758 58.2802 526 0.0000 2.147271 58.4302 527 0.0000 2.149718 58.4968 528 0.0000 2.155187 58.6456 529 0.0000 2.156991 58.6947 530 0.0000 2.162860 58.8544 531 0.0000 2.167087 58.9694 532 0.0000 2.178630 59.2835 533 0.0000 2.184221 59.4357 534 0.0000 2.187148 59.5153 535 0.0000 2.198235 59.8170 536 0.0000 2.199778 59.8590 537 0.0000 2.204030 59.9747 538 0.0000 2.216013 60.3008 539 0.0000 2.219381 60.3924 540 0.0000 2.225197 60.5507 541 0.0000 2.228909 60.6517 542 0.0000 2.231578 60.7243 543 0.0000 2.238395 60.9098 544 0.0000 2.247920 61.1690 545 0.0000 2.255847 61.3847 546 0.0000 2.273098 61.8542 547 0.0000 2.282541 62.1111 548 0.0000 2.282679 62.1149 549 0.0000 2.295805 62.4720 550 0.0000 2.299022 62.5596 551 0.0000 2.311848 62.9086 552 0.0000 2.320047 63.1317 553 0.0000 2.322702 63.2039 554 0.0000 2.333528 63.4985 555 0.0000 2.344293 63.7914 556 0.0000 2.354371 64.0657 557 0.0000 2.362771 64.2943 558 0.0000 2.390052 65.0366 559 0.0000 2.414617 65.7051 560 0.0000 2.417653 65.7877 561 0.0000 2.423174 65.9379 562 0.0000 2.423254 65.9401 563 0.0000 2.431691 66.1697 564 0.0000 2.433314 66.2138 565 0.0000 2.439462 66.3811 566 0.0000 2.442210 66.4559 567 0.0000 2.447872 66.6100 568 0.0000 2.460996 66.9671 569 0.0000 2.469969 67.2113 570 0.0000 2.484178 67.5979 571 0.0000 2.513144 68.3861 572 0.0000 2.537702 69.0544 573 0.0000 2.586038 70.3697 574 0.0000 2.601183 70.7818 575 0.0000 2.605213 70.8914 576 0.0000 2.608657 70.9852 577 0.0000 2.613346 71.1128 578 0.0000 2.622050 71.3496 579 0.0000 2.631260 71.6002 580 0.0000 2.642850 71.9156 581 0.0000 2.642984 71.9192 582 0.0000 2.648883 72.0798 583 0.0000 2.659555 72.3702 584 0.0000 2.663271 72.4713 585 0.0000 2.667239 72.5793 586 0.0000 2.674751 72.7837 587 0.0000 2.693719 73.2998 588 0.0000 2.705786 73.6282 589 0.0000 2.707676 73.6796 590 0.0000 2.717437 73.9452 591 0.0000 2.724766 74.1446 592 0.0000 2.731244 74.3209 593 0.0000 2.737805 74.4995 594 0.0000 2.755542 74.9821 595 0.0000 2.768790 75.3426 596 0.0000 2.783340 75.7385 597 0.0000 2.787899 75.8626 598 0.0000 2.800568 76.2073 599 0.0000 2.816042 76.6284 600 0.0000 2.819680 76.7274 601 0.0000 2.840195 77.2856 602 0.0000 2.857948 77.7687 603 0.0000 2.895426 78.7885 604 0.0000 2.900742 78.9332 605 0.0000 2.934713 79.8576 606 0.0000 2.944369 80.1203 607 0.0000 2.962499 80.6137 608 0.0000 2.971354 80.8547 609 0.0000 2.995352 81.5077 610 0.0000 3.041637 82.7671 611 0.0000 3.068305 83.4928 612 0.0000 3.075356 83.6847 613 0.0000 3.102045 84.4109 614 0.0000 3.105591 84.5074 615 0.0000 3.118909 84.8698 616 0.0000 3.121770 84.9477 617 0.0000 3.179997 86.5321 618 0.0000 3.183152 86.6180 619 0.0000 3.198104 87.0248 620 0.0000 3.207276 87.2744 621 0.0000 3.221214 87.6537 622 0.0000 3.228679 87.8568 623 0.0000 3.259538 88.6965 624 0.0000 3.294485 89.6475 625 0.0000 3.313102 90.1541 626 0.0000 3.350079 91.1603 627 0.0000 3.359012 91.4034 628 0.0000 3.360290 91.4381 629 0.0000 3.368787 91.6693 630 0.0000 3.376019 91.8662 631 0.0000 3.383281 92.0638 632 0.0000 3.402881 92.5971 633 0.0000 3.409025 92.7643 634 0.0000 3.429526 93.3222 635 0.0000 3.510018 95.5124 636 0.0000 3.519777 95.7780 637 0.0000 3.522632 95.8557 638 0.0000 3.532554 96.1257 639 0.0000 3.543402 96.4209 640 0.0000 3.572546 97.2139 641 0.0000 3.591437 97.7280 642 0.0000 3.636809 98.9626 643 0.0000 3.666813 99.7791 644 0.0000 3.689062 100.3845 645 0.0000 3.707722 100.8923 646 0.0000 3.714439 101.0750 647 0.0000 3.789729 103.1238 648 0.0000 3.842185 104.5512 649 0.0000 3.859339 105.0179 650 0.0000 3.868611 105.2703 651 0.0000 3.917614 106.6037 652 0.0000 3.975979 108.1919 653 0.0000 3.997769 108.7848 654 0.0000 4.020745 109.4100 655 0.0000 4.027278 109.5878 656 0.0000 4.068054 110.6974 657 0.0000 4.072758 110.8254 658 0.0000 4.103595 111.6645 659 0.0000 4.146987 112.8453 660 0.0000 4.174253 113.5872 661 0.0000 4.212236 114.6208 662 0.0000 4.272095 116.2496 663 0.0000 4.543954 123.6473 664 0.0000 4.549510 123.7985 665 0.0000 4.613770 125.5471 666 0.0000 5.150962 140.1648 667 0.0000 5.156318 140.3105 668 0.0000 5.172565 140.7527 669 0.0000 5.211565 141.8139 670 0.0000 5.338146 145.2583 671 0.0000 5.338967 145.2807 672 0.0000 5.750457 156.4779 673 0.0000 6.310602 171.7202 674 0.0000 6.382863 173.6865 675 0.0000 6.545457 178.1110 676 0.0000 6.579109 179.0266 677 0.0000 7.010309 190.7602 678 0.0000 9.947511 270.6855 679 0.0000 9.951918 270.8054 680 0.0000 9.954476 270.8751 681 0.0000 9.959036 270.9991 682 0.0000 9.969965 271.2966 683 0.0000 9.979343 271.5517 684 0.0000 9.998826 272.0819 685 0.0000 10.033386 273.0223 686 0.0000 10.090275 274.5703 687 0.0000 10.558746 287.3181 688 0.0000 10.565807 287.5102 689 0.0000 10.660005 290.0735 690 0.0000 10.762098 292.8516 691 0.0000 10.856677 295.4252 692 0.0000 10.885688 296.2146 693 0.0000 11.051364 300.7229 694 0.0000 22.274597 606.1226 695 0.0000 22.358004 608.3922 696 0.0000 22.386876 609.1779 697 0.0000 43.895468 1194.4564 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Co: 0.370701 0.000000 1 O : -0.801147 0.000000 2 C : -0.135715 0.000000 3 C : -0.183369 0.000000 4 C : -0.181865 0.000000 5 N : -0.084013 0.000000 6 C : -0.049460 0.000000 7 C : -0.058913 0.000000 8 N : -0.024301 0.000000 9 B : 0.149153 0.000000 10 N : -0.014693 0.000000 11 N : -0.089686 0.000000 12 C : -0.048190 0.000000 13 C : -0.064908 0.000000 14 N : -0.024664 0.000000 15 N : -0.084263 0.000000 16 C : -0.049156 0.000000 17 C : -0.058978 0.000000 18 C : -0.156706 0.000000 19 C : -0.280441 0.000000 20 C : -0.294026 0.000000 21 C : -0.290003 0.000000 22 C : -0.154146 0.000000 23 C : -0.288444 0.000000 24 C : -0.270426 0.000000 25 C : -0.269996 0.000000 26 C : -0.155696 0.000000 27 C : -0.290922 0.000000 28 C : -0.293534 0.000000 29 C : -0.281031 0.000000 30 H : 0.134495 0.000000 31 H : 0.131314 0.000000 32 H : 0.111434 0.000000 33 H : 0.114966 0.000000 34 H : 0.210250 0.000000 35 H : 0.120907 0.000000 36 H : 0.191278 0.000000 37 H : 0.116192 0.000000 38 H : 0.137877 0.000000 39 H : 0.137976 0.000000 40 H : 0.138196 0.000000 41 H : 0.121137 0.000000 42 H : 0.127139 0.000000 43 H : 0.121071 0.000000 44 H : 0.127188 0.000000 45 H : 0.169778 0.000000 46 H : 0.116111 0.000000 47 H : 0.120765 0.000000 48 H : 0.115021 0.000000 49 H : 0.208858 0.000000 50 H : 0.131416 0.000000 51 H : 0.139854 0.000000 52 H : 0.134476 0.000000 53 H : 0.139894 0.000000 54 H : 0.111472 0.000000 55 H : 0.170065 0.000000 56 C : 0.106945 0.000000 57 C : -0.187751 0.000000 58 C : -0.071993 0.000000 59 C : -0.110130 0.000000 60 C : -0.072418 0.000000 61 C : -0.187721 0.000000 62 H : 0.105716 0.000000 63 H : 0.086835 0.000000 64 H : 0.097918 0.000000 65 H : 0.086767 0.000000 66 H : 0.105711 0.000000 67 H : 0.119162 0.000000 68 H : 0.118560 0.000000 69 H : 0.114889 0.000000 70 H : 0.117226 0.000000 71 H : 0.119057 0.000000 72 H : 0.118452 0.000000 73 H : 0.192485 0.000000 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Cos : 6.743645 s : 6.743645 pz : 4.194897 p : 12.307754 px : 4.052137 py : 4.060720 dz2 : 1.674105 d : 7.569750 dxz : 1.260561 dyz : 1.253311 dx2y2 : 1.833150 dxy : 1.548624 f0 : 0.002492 f : 0.008079 f+1 : 0.001941 f-1 : 0.001284 f+2 : 0.000568 f-2 : 0.000923 f+3 : 0.000546 f-3 : 0.000326 g0 : 0.000025 g : 0.000072 g+1 : 0.000015 g-1 : 0.000013 g+2 : 0.000004 g-2 : 0.000002 g+3 : 0.000005 g-3 : 0.000002 g+4 : 0.000003 g-4 : 0.000002 1 O s : 3.916582 s : 3.916582 pz : 1.730352 p : 4.867389 px : 1.611203 py : 1.525834 dz2 : 0.005813 d : 0.016114 dxz : 0.004080 dyz : 0.004473 dx2y2 : 0.000734 dxy : 0.001014 f0 : 0.000440 f : 0.001061 f+1 : 0.000280 f-1 : 0.000272 f+2 : 0.000034 f-2 : 0.000023 f+3 : 0.000002 f-3 : 0.000010 2 C s : 3.339081 s : 3.339081 pz : 0.949862 p : 2.597958 px : 0.778194 py : 0.869903 dz2 : 0.043001 d : 0.184300 dxz : 0.054426 dyz : 0.033818 dx2y2 : 0.019106 dxy : 0.033950 f0 : 0.002738 f : 0.014376 f+1 : 0.001249 f-1 : 0.002874 f+2 : 0.002246 f-2 : 0.001385 f+3 : 0.000593 f-3 : 0.003292 3 C s : 3.355596 s : 3.355596 pz : 0.830614 p : 2.631218 px : 0.933273 py : 0.867331 dz2 : 0.035007 d : 0.181782 dxz : 0.036203 dyz : 0.048395 dx2y2 : 0.035768 dxy : 0.026410 f0 : 0.001869 f : 0.014773 f+1 : 0.001770 f-1 : 0.003360 f+2 : 0.001640 f-2 : 0.002009 f+3 : 0.001135 f-3 : 0.002990 4 C s : 3.354948 s : 3.354948 pz : 0.828862 p : 2.630440 px : 0.932610 py : 0.868968 dz2 : 0.035033 d : 0.181699 dxz : 0.035920 dyz : 0.048582 dx2y2 : 0.035566 dxy : 0.026597 f0 : 0.001850 f : 0.014778 f+1 : 0.001760 f-1 : 0.003401 f+2 : 0.001635 f-2 : 0.002004 f+3 : 0.001146 f-3 : 0.002983 5 N s : 3.350254 s : 3.350254 pz : 1.108645 p : 3.701971 px : 1.310558 py : 1.282767 dz2 : 0.006891 d : 0.031788 dxz : 0.006213 dyz : 0.008049 dx2y2 : 0.006335 dxy : 0.004301 6 C s : 3.235982 s : 3.235982 pz : 0.876183 p : 2.764748 px : 0.974323 py : 0.914241 dz2 : 0.010634 d : 0.048730 dxz : 0.011697 dyz : 0.011605 dx2y2 : 0.006435 dxy : 0.008359 7 C s : 3.233952 s : 3.233952 pz : 0.889614 p : 2.774014 px : 0.951765 py : 0.932634 dz2 : 0.011134 d : 0.050947 dxz : 0.010059 dyz : 0.009300 dx2y2 : 0.010937 dxy : 0.009517 8 N s : 3.352939 s : 3.352939 pz : 1.215601 p : 3.642896 px : 1.238326 py : 1.188969 dz2 : 0.008455 d : 0.028466 dxz : 0.004926 dyz : 0.005820 dx2y2 : 0.005036 dxy : 0.004230 9 B s : 2.661890 s : 2.661890 pz : 0.815795 p : 2.038392 px : 0.624560 py : 0.598038 dz2 : 0.024944 d : 0.150564 dxz : 0.021405 dyz : 0.036002 dx2y2 : 0.041388 dxy : 0.026824 10 N s : 3.342312 s : 3.342312 pz : 1.138108 p : 3.643142 px : 1.104521 py : 1.400512 dz2 : 0.007452 d : 0.029240 dxz : 0.010334 dyz : 0.005415 dx2y2 : 0.002873 dxy : 0.003166 11 N s : 3.350685 s : 3.350685 pz : 1.059226 p : 3.706846 px : 1.191789 py : 1.455831 dz2 : 0.008403 d : 0.032155 dxz : 0.008775 dyz : 0.005565 dx2y2 : 0.005109 dxy : 0.004302 12 C s : 3.247086 s : 3.247086 pz : 0.812861 p : 2.752659 px : 0.839931 py : 1.099867 dz2 : 0.014487 d : 0.048445 dxz : 0.012084 dyz : 0.010671 dx2y2 : 0.006912 dxy : 0.004291 13 C s : 3.255692 s : 3.255692 pz : 0.827180 p : 2.758596 px : 0.849439 py : 1.081977 dz2 : 0.013211 d : 0.050620 dxz : 0.016426 dyz : 0.004956 dx2y2 : 0.005699 dxy : 0.010329 14 N s : 3.352917 s : 3.352917 pz : 1.215509 p : 3.643279 px : 1.240809 py : 1.186960 dz2 : 0.008468 d : 0.028468 dxz : 0.004915 dyz : 0.005815 dx2y2 : 0.005046 dxy : 0.004224 15 N s : 3.350440 s : 3.350440 pz : 1.108187 p : 3.702035 px : 1.312001 py : 1.281848 dz2 : 0.006885 d : 0.031787 dxz : 0.006193 dyz : 0.008102 dx2y2 : 0.006332 dxy : 0.004276 16 C s : 3.235798 s : 3.235798 pz : 0.876115 p : 2.764618 px : 0.975907 py : 0.912597 dz2 : 0.010588 d : 0.048739 dxz : 0.011656 dyz : 0.011711 dx2y2 : 0.006467 dxy : 0.008317 17 C s : 3.234083 s : 3.234083 pz : 0.889169 p : 2.773946 px : 0.953138 py : 0.931638 dz2 : 0.011162 d : 0.050949 dxz : 0.010004 dyz : 0.009342 dx2y2 : 0.010889 dxy : 0.009552 18 C s : 3.160375 s : 3.160375 pz : 0.867051 p : 2.933568 px : 1.059638 py : 1.006880 dz2 : 0.015645 d : 0.062762 dxz : 0.010250 dyz : 0.014340 dx2y2 : 0.011555 dxy : 0.010973 19 C s : 3.109246 s : 3.109246 pz : 1.072067 p : 3.141366 px : 1.054887 py : 1.014412 dz2 : 0.006256 d : 0.029829 dxz : 0.002547 dyz : 0.007652 dx2y2 : 0.008660 dxy : 0.004713 20 C s : 3.114178 s : 3.114178 pz : 0.999047 p : 3.150830 px : 1.044441 py : 1.107342 dz2 : 0.007643 d : 0.029018 dxz : 0.003025 dyz : 0.005634 dx2y2 : 0.008416 dxy : 0.004299 21 C s : 3.117007 s : 3.117007 pz : 1.031736 p : 3.143796 px : 0.990226 py : 1.121834 dz2 : 0.006040 d : 0.029200 dxz : 0.004316 dyz : 0.006068 dx2y2 : 0.005130 dxy : 0.007646 22 C s : 3.162451 s : 3.162451 pz : 0.926606 p : 2.928492 px : 0.948200 py : 1.053686 dz2 : 0.008600 d : 0.063203 dxz : 0.017732 dyz : 0.013498 dx2y2 : 0.013945 dxy : 0.009429 23 C s : 3.116558 s : 3.116558 pz : 1.058310 p : 3.142219 px : 1.015641 py : 1.068268 dz2 : 0.001884 d : 0.029667 dxz : 0.007942 dyz : 0.008814 dx2y2 : 0.007690 dxy : 0.003338 24 C s : 3.105262 s : 3.105262 pz : 1.028412 p : 3.135899 px : 1.110366 py : 0.997121 dz2 : 0.002401 d : 0.029265 dxz : 0.008528 dyz : 0.007629 dx2y2 : 0.009047 dxy : 0.001660 25 C s : 3.105077 s : 3.105077 pz : 1.028065 p : 3.135657 px : 1.110447 py : 0.997145 dz2 : 0.002409 d : 0.029262 dxz : 0.008537 dyz : 0.007612 dx2y2 : 0.009020 dxy : 0.001684 26 C s : 3.160070 s : 3.160070 pz : 0.865850 p : 2.932879 px : 1.059726 py : 1.007304 dz2 : 0.015728 d : 0.062748 dxz : 0.010293 dyz : 0.014205 dx2y2 : 0.011588 dxy : 0.010933 27 C s : 3.117764 s : 3.117764 pz : 1.031695 p : 3.143961 px : 0.989861 py : 1.122405 dz2 : 0.006073 d : 0.029197 dxz : 0.004344 dyz : 0.005986 dx2y2 : 0.005182 dxy : 0.007612 28 C s : 3.114091 s : 3.114091 pz : 0.999546 p : 3.150422 px : 1.043266 py : 1.107610 dz2 : 0.007690 d : 0.029020 dxz : 0.003050 dyz : 0.005539 dx2y2 : 0.008518 dxy : 0.004223 29 C s : 3.109715 s : 3.109715 pz : 1.072373 p : 3.141483 px : 1.055343 py : 1.013767 dz2 : 0.006294 d : 0.029832 dxz : 0.002575 dyz : 0.007567 dx2y2 : 0.008666 dxy : 0.004729 30 H s : 0.865505 s : 0.865505 31 H s : 0.868686 s : 0.868686 32 H s : 0.888566 s : 0.888566 33 H s : 0.885034 s : 0.885034 34 H s : 0.789750 s : 0.789750 35 H s : 0.879093 s : 0.879093 36 H s : 0.808722 s : 0.808722 37 H s : 0.883808 s : 0.883808 38 H s : 0.862123 s : 0.862123 39 H s : 0.862024 s : 0.862024 40 H s : 0.861804 s : 0.861804 41 H s : 0.878863 s : 0.878863 42 H s : 0.872861 s : 0.872861 43 H s : 0.878929 s : 0.878929 44 H s : 0.872812 s : 0.872812 45 H s : 0.830222 s : 0.830222 46 H s : 0.883889 s : 0.883889 47 H s : 0.879235 s : 0.879235 48 H s : 0.884979 s : 0.884979 49 H s : 0.791142 s : 0.791142 50 H s : 0.868584 s : 0.868584 51 H s : 0.860146 s : 0.860146 52 H s : 0.865524 s : 0.865524 53 H s : 0.860106 s : 0.860106 54 H s : 0.888528 s : 0.888528 55 H s : 0.829935 s : 0.829935 56 C s : 3.060561 s : 3.060561 pz : 0.961421 p : 2.799869 px : 0.953199 py : 0.885249 dz2 : 0.006644 d : 0.032625 dxz : 0.003546 dyz : 0.010992 dx2y2 : 0.005354 dxy : 0.006089 57 C s : 3.254328 s : 3.254328 pz : 0.962431 p : 2.897036 px : 0.987423 py : 0.947182 dz2 : 0.009509 d : 0.036387 dxz : 0.005506 dyz : 0.012638 dx2y2 : 0.005603 dxy : 0.003131 58 C s : 3.203368 s : 3.203368 pz : 0.957572 p : 2.832737 px : 0.993504 py : 0.881660 dz2 : 0.008518 d : 0.035889 dxz : 0.005389 dyz : 0.013130 dx2y2 : 0.005476 dxy : 0.003376 59 C s : 3.218864 s : 3.218864 pz : 0.885936 p : 2.855232 px : 0.990753 py : 0.978544 dz2 : 0.011862 d : 0.036034 dxz : 0.002478 dyz : 0.009633 dx2y2 : 0.005469 dxy : 0.006592 60 C s : 3.203424 s : 3.203424 pz : 0.958205 p : 2.833104 px : 0.993722 py : 0.881177 dz2 : 0.008554 d : 0.035890 dxz : 0.005413 dyz : 0.013076 dx2y2 : 0.005503 dxy : 0.003344 61 C s : 3.254121 s : 3.254121 pz : 0.962356 p : 2.897210 px : 0.987180 py : 0.947674 dz2 : 0.009456 d : 0.036389 dxz : 0.005486 dyz : 0.012710 dx2y2 : 0.005562 dxy : 0.003176 62 H s : 0.894284 s : 0.894284 63 H s : 0.913165 s : 0.913165 64 H s : 0.902082 s : 0.902082 65 H s : 0.913233 s : 0.913233 66 H s : 0.894289 s : 0.894289 67 H s : 0.880838 s : 0.880838 68 H s : 0.881440 s : 0.881440 69 H s : 0.885111 s : 0.885111 70 H s : 0.882774 s : 0.882774 71 H s : 0.880943 s : 0.880943 72 H s : 0.881548 s : 0.881548 73 H s : 0.807515 s : 0.807515 SPIN 0 Cos : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 8 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 B s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 14 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 15 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 19 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 20 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 21 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 22 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 23 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 24 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 25 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 26 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 27 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 28 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 29 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 30 H s : 0.000000 s : 0.000000 31 H s : 0.000000 s : 0.000000 32 H s : 0.000000 s : 0.000000 33 H s : 0.000000 s : 0.000000 34 H s : 0.000000 s : 0.000000 35 H s : 0.000000 s : 0.000000 36 H s : 0.000000 s : 0.000000 37 H s : 0.000000 s : 0.000000 38 H s : 0.000000 s : 0.000000 39 H s : 0.000000 s : 0.000000 40 H s : 0.000000 s : 0.000000 41 H s : 0.000000 s : 0.000000 42 H s : 0.000000 s : 0.000000 43 H s : 0.000000 s : 0.000000 44 H s : 0.000000 s : 0.000000 45 H s : 0.000000 s : 0.000000 46 H s : 0.000000 s : 0.000000 47 H s : 0.000000 s : 0.000000 48 H s : 0.000000 s : 0.000000 49 H s : 0.000000 s : 0.000000 50 H s : 0.000000 s : 0.000000 51 H s : 0.000000 s : 0.000000 52 H s : 0.000000 s : 0.000000 53 H s : 0.000000 s : 0.000000 54 H s : 0.000000 s : 0.000000 55 H s : 0.000000 s : 0.000000 56 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 57 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 58 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 59 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 60 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 61 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 62 H s : 0.000000 s : 0.000000 63 H s : 0.000000 s : 0.000000 64 H s : 0.000000 s : 0.000000 65 H s : 0.000000 s : 0.000000 66 H s : 0.000000 s : 0.000000 67 H s : 0.000000 s : 0.000000 68 H s : 0.000000 s : 0.000000 69 H s : 0.000000 s : 0.000000 70 H s : 0.000000 s : 0.000000 71 H s : 0.000000 s : 0.000000 72 H s : 0.000000 s : 0.000000 73 H s : 0.000000 s : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Co: -0.754657 0.000000 1 O : -0.388559 0.000000 2 C : -0.811638 0.000000 3 C : -0.768700 0.000000 4 C : -0.768352 0.000000 5 N : 0.411122 0.000000 6 C : -0.090787 0.000000 7 C : -0.081271 0.000000 8 N : 0.443677 0.000000 9 B : -0.151562 0.000000 10 N : 0.450101 0.000000 11 N : 0.406300 0.000000 12 C : -0.093653 0.000000 13 C : -0.081756 0.000000 14 N : 0.443714 0.000000 15 N : 0.411163 0.000000 16 C : -0.090703 0.000000 17 C : -0.081282 0.000000 18 C : -0.002024 0.000000 19 C : -0.331488 0.000000 20 C : -0.331534 0.000000 21 C : -0.320581 0.000000 22 C : -0.006576 0.000000 23 C : -0.331448 0.000000 24 C : -0.312817 0.000000 25 C : -0.312871 0.000000 26 C : -0.001903 0.000000 27 C : -0.320779 0.000000 28 C : -0.331488 0.000000 29 C : -0.331497 0.000000 30 H : 0.137011 0.000000 31 H : 0.128764 0.000000 32 H : 0.122058 0.000000 33 H : 0.127099 0.000000 34 H : 0.163137 0.000000 35 H : 0.126600 0.000000 36 H : 0.162995 0.000000 37 H : 0.129520 0.000000 38 H : 0.130658 0.000000 39 H : 0.130663 0.000000 40 H : 0.138725 0.000000 41 H : 0.128919 0.000000 42 H : 0.132990 0.000000 43 H : 0.128904 0.000000 44 H : 0.132986 0.000000 45 H : 0.156358 0.000000 46 H : 0.129461 0.000000 47 H : 0.126520 0.000000 48 H : 0.127106 0.000000 49 H : 0.162726 0.000000 50 H : 0.128789 0.000000 51 H : 0.128755 0.000000 52 H : 0.136985 0.000000 53 H : 0.128789 0.000000 54 H : 0.122062 0.000000 55 H : 0.156461 0.000000 56 C : -0.063570 0.000000 57 C : -0.124831 0.000000 58 C : -0.136974 0.000000 59 C : -0.138051 0.000000 60 C : -0.137007 0.000000 61 C : -0.124886 0.000000 62 H : 0.133302 0.000000 63 H : 0.133833 0.000000 64 H : 0.135700 0.000000 65 H : 0.133808 0.000000 66 H : 0.133310 0.000000 67 H : 0.152121 0.000000 68 H : 0.148490 0.000000 69 H : 0.150046 0.000000 70 H : 0.147938 0.000000 71 H : 0.152109 0.000000 72 H : 0.148485 0.000000 73 H : 0.162987 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Cos : 6.313930 s : 6.313930 pz : 4.442668 p : 13.114413 px : 4.321314 py : 4.350431 dz2 : 1.823663 d : 8.304081 dxz : 1.468584 dyz : 1.430164 dx2y2 : 1.900652 dxy : 1.681018 f0 : 0.008488 f : 0.022065 f+1 : 0.004725 f-1 : 0.002550 f+2 : 0.001402 f-2 : 0.002583 f+3 : 0.001486 f-3 : 0.000832 g0 : 0.000077 g : 0.000168 g+1 : 0.000026 g-1 : 0.000026 g+2 : 0.000007 g-2 : 0.000005 g+3 : 0.000012 g-3 : 0.000005 g+4 : 0.000005 g-4 : 0.000005 1 O s : 3.633130 s : 3.633130 pz : 1.690049 p : 4.713775 px : 1.561433 py : 1.462294 dz2 : 0.020460 d : 0.038546 dxz : 0.008053 dyz : 0.007438 dx2y2 : 0.001274 dxy : 0.001321 f0 : 0.001635 f : 0.003108 f+1 : 0.000682 f-1 : 0.000593 f+2 : 0.000117 f-2 : 0.000064 f+3 : 0.000003 f-3 : 0.000013 2 C s : 2.967183 s : 2.967183 pz : 1.143173 p : 3.082792 px : 1.033110 py : 0.906508 dz2 : 0.166615 d : 0.649950 dxz : 0.162817 dyz : 0.096930 dx2y2 : 0.104067 dxy : 0.119522 f0 : 0.024720 f : 0.111712 f+1 : 0.021863 f-1 : 0.015052 f+2 : 0.015253 f-2 : 0.009459 f+3 : 0.011207 f-3 : 0.014158 3 C s : 2.957022 s : 2.957022 pz : 1.028950 p : 3.055277 px : 1.007614 py : 1.018713 dz2 : 0.165521 d : 0.646515 dxz : 0.128011 dyz : 0.145088 dx2y2 : 0.110156 dxy : 0.097739 f0 : 0.020220 f : 0.109886 f+1 : 0.018018 f-1 : 0.023224 f+2 : 0.011045 f-2 : 0.012648 f+3 : 0.011156 f-3 : 0.013575 4 C s : 2.956937 s : 2.956937 pz : 1.028442 p : 3.055013 px : 1.006336 py : 1.020235 dz2 : 0.165376 d : 0.646519 dxz : 0.127942 dyz : 0.145971 dx2y2 : 0.109854 dxy : 0.097377 f0 : 0.020176 f : 0.109884 f+1 : 0.017942 f-1 : 0.023374 f+2 : 0.011133 f-2 : 0.012663 f+3 : 0.011104 f-3 : 0.013491 5 N s : 2.940243 s : 2.940243 pz : 1.145828 p : 3.576595 px : 1.234937 py : 1.195830 dz2 : 0.015558 d : 0.072039 dxz : 0.013989 dyz : 0.019990 dx2y2 : 0.013032 dxy : 0.009470 6 C s : 2.882794 s : 2.882794 pz : 0.996522 p : 3.091924 px : 1.025564 py : 1.069838 dz2 : 0.028131 d : 0.116069 dxz : 0.028901 dyz : 0.030742 dx2y2 : 0.011916 dxy : 0.016379 7 C s : 2.875435 s : 2.875435 pz : 1.079910 p : 3.086250 px : 1.007993 py : 0.998348 dz2 : 0.026595 d : 0.119586 dxz : 0.021263 dyz : 0.024590 dx2y2 : 0.023666 dxy : 0.023472 8 N s : 2.927654 s : 2.927654 pz : 1.173396 p : 3.563986 px : 1.196745 py : 1.193844 dz2 : 0.017237 d : 0.064683 dxz : 0.011369 dyz : 0.015266 dx2y2 : 0.010204 dxy : 0.010607 9 B s : 2.603483 s : 2.603483 pz : 0.810918 p : 2.189142 px : 0.701656 py : 0.676568 dz2 : 0.069337 d : 0.358937 dxz : 0.047518 dyz : 0.077050 dx2y2 : 0.098324 dxy : 0.066708 10 N s : 2.921576 s : 2.921576 pz : 1.129108 p : 3.561619 px : 1.173748 py : 1.258764 dz2 : 0.018061 d : 0.066704 dxz : 0.026330 dyz : 0.011104 dx2y2 : 0.006239 dxy : 0.004970 11 N s : 2.937395 s : 2.937395 pz : 1.119981 p : 3.583022 px : 1.139669 py : 1.323372 dz2 : 0.020399 d : 0.073283 dxz : 0.025458 dyz : 0.009992 dx2y2 : 0.009306 dxy : 0.008128 12 C s : 2.884161 s : 2.884161 pz : 0.918905 p : 3.094062 px : 1.085047 py : 1.090110 dz2 : 0.038206 d : 0.115431 dxz : 0.032882 dyz : 0.022435 dx2y2 : 0.014961 dxy : 0.006948 13 C s : 2.877699 s : 2.877699 pz : 1.021374 p : 3.085509 px : 0.993889 py : 1.070246 dz2 : 0.028729 d : 0.118547 dxz : 0.044089 dyz : 0.007153 dx2y2 : 0.016057 dxy : 0.022518 14 N s : 2.927660 s : 2.927660 pz : 1.173552 p : 3.563949 px : 1.197557 py : 1.192840 dz2 : 0.017272 d : 0.064677 dxz : 0.011279 dyz : 0.015299 dx2y2 : 0.010216 dxy : 0.010611 15 N s : 2.940259 s : 2.940259 pz : 1.145449 p : 3.576549 px : 1.235981 py : 1.195119 dz2 : 0.015593 d : 0.072029 dxz : 0.013882 dyz : 0.020098 dx2y2 : 0.012992 dxy : 0.009464 16 C s : 2.882746 s : 2.882746 pz : 0.997145 p : 3.091857 px : 1.025898 py : 1.068813 dz2 : 0.028073 d : 0.116101 dxz : 0.028781 dyz : 0.031009 dx2y2 : 0.011957 dxy : 0.016281 17 C s : 2.875407 s : 2.875407 pz : 1.080192 p : 3.086277 px : 1.008946 py : 0.997140 dz2 : 0.026726 d : 0.119597 dxz : 0.021119 dyz : 0.024697 dx2y2 : 0.023543 dxy : 0.023513 18 C s : 2.841606 s : 2.841606 pz : 0.904802 p : 3.016192 px : 1.080585 py : 1.030804 dz2 : 0.036934 d : 0.144227 dxz : 0.022793 dyz : 0.032393 dx2y2 : 0.027554 dxy : 0.024551 19 C s : 2.960930 s : 2.960930 pz : 1.131159 p : 3.300309 px : 1.108573 py : 1.060577 dz2 : 0.015075 d : 0.070249 dxz : 0.005785 dyz : 0.017284 dx2y2 : 0.020277 dxy : 0.011828 20 C s : 2.959146 s : 2.959146 pz : 1.079216 p : 3.303342 px : 1.096884 py : 1.127242 dz2 : 0.017694 d : 0.069046 dxz : 0.007831 dyz : 0.014285 dx2y2 : 0.018895 dxy : 0.010341 21 C s : 2.955173 s : 2.955173 pz : 1.113202 p : 3.295794 px : 1.052500 py : 1.130092 dz2 : 0.014427 d : 0.069614 dxz : 0.010345 dyz : 0.013923 dx2y2 : 0.013817 dxy : 0.017102 22 C s : 2.839226 s : 2.839226 pz : 0.969373 p : 3.021983 px : 0.973314 py : 1.079296 dz2 : 0.017450 d : 0.145367 dxz : 0.041275 dyz : 0.035063 dx2y2 : 0.034566 dxy : 0.017014 23 C s : 2.959323 s : 2.959323 pz : 1.118912 p : 3.302187 px : 1.059997 py : 1.123277 dz2 : 0.004383 d : 0.069939 dxz : 0.019384 dyz : 0.020001 dx2y2 : 0.019007 dxy : 0.007164 24 C s : 2.955968 s : 2.955968 pz : 1.101217 p : 3.287129 px : 1.122167 py : 1.063745 dz2 : 0.005262 d : 0.069720 dxz : 0.019594 dyz : 0.019450 dx2y2 : 0.021637 dxy : 0.003777 25 C s : 2.956009 s : 2.956009 pz : 1.100972 p : 3.287147 px : 1.122267 py : 1.063909 dz2 : 0.005277 d : 0.069714 dxz : 0.019608 dyz : 0.019431 dx2y2 : 0.021581 dxy : 0.003817 26 C s : 2.841679 s : 2.841679 pz : 0.903709 p : 3.016035 px : 1.080650 py : 1.031675 dz2 : 0.037124 d : 0.144190 dxz : 0.022934 dyz : 0.032030 dx2y2 : 0.027711 dxy : 0.024390 27 C s : 2.955226 s : 2.955226 pz : 1.113023 p : 3.295945 px : 1.052229 py : 1.130693 dz2 : 0.014503 d : 0.069607 dxz : 0.010426 dyz : 0.013731 dx2y2 : 0.013948 dxy : 0.016999 28 C s : 2.959170 s : 2.959170 pz : 1.079650 p : 3.303263 px : 1.096264 py : 1.127349 dz2 : 0.017797 d : 0.069055 dxz : 0.007904 dyz : 0.014041 dx2y2 : 0.019121 dxy : 0.010192 29 C s : 2.960990 s : 2.960990 pz : 1.131244 p : 3.300257 px : 1.108976 py : 1.060037 dz2 : 0.015160 d : 0.070250 dxz : 0.005848 dyz : 0.017088 dx2y2 : 0.020330 dxy : 0.011824 30 H s : 0.862989 s : 0.862989 31 H s : 0.871236 s : 0.871236 32 H s : 0.877942 s : 0.877942 33 H s : 0.872901 s : 0.872901 34 H s : 0.836863 s : 0.836863 35 H s : 0.873400 s : 0.873400 36 H s : 0.837005 s : 0.837005 37 H s : 0.870480 s : 0.870480 38 H s : 0.869342 s : 0.869342 39 H s : 0.869337 s : 0.869337 40 H s : 0.861275 s : 0.861275 41 H s : 0.871081 s : 0.871081 42 H s : 0.867010 s : 0.867010 43 H s : 0.871096 s : 0.871096 44 H s : 0.867014 s : 0.867014 45 H s : 0.843642 s : 0.843642 46 H s : 0.870539 s : 0.870539 47 H s : 0.873480 s : 0.873480 48 H s : 0.872894 s : 0.872894 49 H s : 0.837274 s : 0.837274 50 H s : 0.871211 s : 0.871211 51 H s : 0.871245 s : 0.871245 52 H s : 0.863015 s : 0.863015 53 H s : 0.871211 s : 0.871211 54 H s : 0.877938 s : 0.877938 55 H s : 0.843539 s : 0.843539 56 C s : 2.874387 s : 2.874387 pz : 1.109448 p : 3.102771 px : 0.925024 py : 1.068299 dz2 : 0.017958 d : 0.086411 dxz : 0.006843 dyz : 0.032425 dx2y2 : 0.016373 dxy : 0.012811 57 C s : 2.896471 s : 2.896471 pz : 1.076021 p : 3.136244 px : 0.985499 py : 1.074724 dz2 : 0.027655 d : 0.092115 dxz : 0.011532 dyz : 0.034319 dx2y2 : 0.012633 dxy : 0.005976 58 C s : 2.901110 s : 2.901110 pz : 1.084041 p : 3.144537 px : 0.986226 py : 1.074270 dz2 : 0.025469 d : 0.091327 dxz : 0.011446 dyz : 0.035608 dx2y2 : 0.012434 dxy : 0.006370 59 C s : 2.901901 s : 2.901901 pz : 1.069955 p : 3.145000 px : 0.984002 py : 1.091043 dz2 : 0.027731 d : 0.091151 dxz : 0.003966 dyz : 0.028671 dx2y2 : 0.016469 dxy : 0.014314 60 C s : 2.901108 s : 2.901108 pz : 1.084124 p : 3.144572 px : 0.986303 py : 1.074146 dz2 : 0.025569 d : 0.091326 dxz : 0.011512 dyz : 0.035495 dx2y2 : 0.012451 dxy : 0.006299 61 C s : 2.896460 s : 2.896460 pz : 1.076009 p : 3.136308 px : 0.985564 py : 1.074736 dz2 : 0.027513 d : 0.092118 dxz : 0.011484 dyz : 0.034472 dx2y2 : 0.012578 dxy : 0.006072 62 H s : 0.866698 s : 0.866698 63 H s : 0.866167 s : 0.866167 64 H s : 0.864300 s : 0.864300 65 H s : 0.866192 s : 0.866192 66 H s : 0.866690 s : 0.866690 67 H s : 0.847879 s : 0.847879 68 H s : 0.851510 s : 0.851510 69 H s : 0.849954 s : 0.849954 70 H s : 0.852062 s : 0.852062 71 H s : 0.847891 s : 0.847891 72 H s : 0.851515 s : 0.851515 73 H s : 0.837013 s : 0.837013 SPIN 0 Cos : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 2 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 3 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 4 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 5 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 7 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 8 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 9 B s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 10 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 11 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 14 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 15 N s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 16 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 17 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 19 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 20 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 21 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 22 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 23 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 24 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 25 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 26 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 27 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 28 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 29 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 30 H s : 0.000000 s : 0.000000 31 H s : 0.000000 s : 0.000000 32 H s : 0.000000 s : 0.000000 33 H s : 0.000000 s : 0.000000 34 H s : 0.000000 s : 0.000000 35 H s : 0.000000 s : 0.000000 36 H s : 0.000000 s : 0.000000 37 H s : 0.000000 s : 0.000000 38 H s : 0.000000 s : 0.000000 39 H s : 0.000000 s : 0.000000 40 H s : 0.000000 s : 0.000000 41 H s : 0.000000 s : 0.000000 42 H s : 0.000000 s : 0.000000 43 H s : 0.000000 s : 0.000000 44 H s : 0.000000 s : 0.000000 45 H s : 0.000000 s : 0.000000 46 H s : 0.000000 s : 0.000000 47 H s : 0.000000 s : 0.000000 48 H s : 0.000000 s : 0.000000 49 H s : 0.000000 s : 0.000000 50 H s : 0.000000 s : 0.000000 51 H s : 0.000000 s : 0.000000 52 H s : 0.000000 s : 0.000000 53 H s : 0.000000 s : 0.000000 54 H s : 0.000000 s : 0.000000 55 H s : 0.000000 s : 0.000000 56 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 57 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 58 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 59 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 60 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 61 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 62 H s : 0.000000 s : 0.000000 63 H s : 0.000000 s : 0.000000 64 H s : 0.000000 s : 0.000000 65 H s : 0.000000 s : 0.000000 66 H s : 0.000000 s : 0.000000 67 H s : 0.000000 s : 0.000000 68 H s : 0.000000 s : 0.000000 69 H s : 0.000000 s : 0.000000 70 H s : 0.000000 s : 0.000000 71 H s : 0.000000 s : 0.000000 72 H s : 0.000000 s : 0.000000 73 H s : 0.000000 s : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Co 26.6293 27.0000 0.3707 4.1262 4.1262 0.0000 1 O 8.8011 8.0000 -0.8011 2.0607 2.0607 -0.0000 2 C 6.1357 6.0000 -0.1357 3.9162 3.9162 -0.0000 3 C 6.1834 6.0000 -0.1834 3.9594 3.9594 0.0000 4 C 6.1819 6.0000 -0.1819 3.9580 3.9580 -0.0000 5 N 7.0840 7.0000 -0.0840 3.3867 3.3867 -0.0000 6 C 6.0495 6.0000 -0.0495 3.7292 3.7292 -0.0000 7 C 6.0589 6.0000 -0.0589 3.7423 3.7423 0.0000 8 N 7.0243 7.0000 -0.0243 3.4923 3.4923 0.0000 9 B 4.8508 5.0000 0.1492 3.7419 3.7419 0.0000 10 N 7.0147 7.0000 -0.0147 3.4900 3.4900 -0.0000 11 N 7.0897 7.0000 -0.0897 3.3792 3.3792 0.0000 12 C 6.0482 6.0000 -0.0482 3.7062 3.7062 0.0000 13 C 6.0649 6.0000 -0.0649 3.7255 3.7255 0.0000 14 N 7.0247 7.0000 -0.0247 3.4923 3.4923 0.0000 15 N 7.0843 7.0000 -0.0843 3.3866 3.3866 0.0000 16 C 6.0492 6.0000 -0.0492 3.7291 3.7291 -0.0000 17 C 6.0590 6.0000 -0.0590 3.7425 3.7425 -0.0000 18 C 6.1567 6.0000 -0.1567 4.3078 4.3078 0.0000 19 C 6.2804 6.0000 -0.2804 3.9215 3.9215 -0.0000 20 C 6.2940 6.0000 -0.2940 3.8109 3.8109 0.0000 21 C 6.2900 6.0000 -0.2900 3.8411 3.8411 0.0000 22 C 6.1541 6.0000 -0.1541 4.2807 4.2807 0.0000 23 C 6.2884 6.0000 -0.2884 3.9241 3.9241 -0.0000 24 C 6.2704 6.0000 -0.2704 3.8380 3.8380 0.0000 25 C 6.2700 6.0000 -0.2700 3.8380 3.8380 0.0000 26 C 6.1557 6.0000 -0.1557 4.3069 4.3069 0.0000 27 C 6.2909 6.0000 -0.2909 3.8409 3.8409 0.0000 28 C 6.2935 6.0000 -0.2935 3.8111 3.8111 0.0000 29 C 6.2810 6.0000 -0.2810 3.9215 3.9215 -0.0000 30 H 0.8655 1.0000 0.1345 0.9566 0.9566 -0.0000 31 H 0.8687 1.0000 0.1313 0.9537 0.9537 0.0000 32 H 0.8886 1.0000 0.1114 0.9581 0.9581 -0.0000 33 H 0.8850 1.0000 0.1150 0.9579 0.9579 0.0000 34 H 0.7898 1.0000 0.2102 0.9903 0.9903 0.0000 35 H 0.8791 1.0000 0.1209 0.9530 0.9530 -0.0000 36 H 0.8087 1.0000 0.1913 0.9937 0.9937 -0.0000 37 H 0.8838 1.0000 0.1162 0.9580 0.9580 -0.0000 38 H 0.8621 1.0000 0.1379 0.9523 0.9523 -0.0000 39 H 0.8620 1.0000 0.1380 0.9522 0.9522 -0.0000 40 H 0.8618 1.0000 0.1382 0.9570 0.9570 -0.0000 41 H 0.8789 1.0000 0.1211 0.9578 0.9578 0.0000 42 H 0.8729 1.0000 0.1271 0.9562 0.9562 0.0000 43 H 0.8789 1.0000 0.1211 0.9579 0.9579 0.0000 44 H 0.8728 1.0000 0.1272 0.9562 0.9562 0.0000 45 H 0.8302 1.0000 0.1698 1.0150 1.0150 0.0000 46 H 0.8839 1.0000 0.1161 0.9580 0.9580 0.0000 47 H 0.8792 1.0000 0.1208 0.9530 0.9530 0.0000 48 H 0.8850 1.0000 0.1150 0.9578 0.9578 -0.0000 49 H 0.7911 1.0000 0.2089 0.9912 0.9912 -0.0000 50 H 0.8686 1.0000 0.1314 0.9536 0.9536 0.0000 51 H 0.8601 1.0000 0.1399 0.9493 0.9493 0.0000 52 H 0.8655 1.0000 0.1345 0.9566 0.9566 0.0000 53 H 0.8601 1.0000 0.1399 0.9493 0.9493 -0.0000 54 H 0.8885 1.0000 0.1115 0.9581 0.9581 -0.0000 55 H 0.8299 1.0000 0.1701 1.0150 1.0150 0.0000 56 C 5.8931 6.0000 0.1069 3.7019 3.7019 -0.0000 57 C 6.1878 6.0000 -0.1878 3.8657 3.8657 0.0000 58 C 6.0720 6.0000 -0.0720 3.7880 3.7880 0.0000 59 C 6.1101 6.0000 -0.1101 3.7963 3.7963 0.0000 60 C 6.0724 6.0000 -0.0724 3.7886 3.7886 0.0000 61 C 6.1877 6.0000 -0.1877 3.8657 3.8657 -0.0000 62 H 0.8943 1.0000 0.1057 0.9532 0.9532 0.0000 63 H 0.9132 1.0000 0.0868 0.9507 0.9507 0.0000 64 H 0.9021 1.0000 0.0979 0.9479 0.9479 -0.0000 65 H 0.9132 1.0000 0.0868 0.9508 0.9508 0.0000 66 H 0.8943 1.0000 0.1057 0.9532 0.9532 0.0000 67 H 0.8808 1.0000 0.1192 0.9803 0.9803 -0.0000 68 H 0.8814 1.0000 0.1186 0.9765 0.9765 0.0000 69 H 0.8851 1.0000 0.1149 0.9804 0.9804 0.0000 70 H 0.8828 1.0000 0.1172 0.9662 0.9662 0.0000 71 H 0.8809 1.0000 0.1191 0.9803 0.9803 -0.0000 72 H 0.8815 1.0000 0.1185 0.9766 0.9766 0.0000 73 H 0.8075 1.0000 0.1925 0.9923 0.9923 -0.0000 Mayer bond orders larger than 0.1 B( 0-Co, 1-O ) : 1.4218 B( 0-Co, 2-C ) : 0.7964 B( 0-Co, 3-C ) : 0.8130 B( 0-Co, 4-C ) : 0.8130 B( 1-O , 3-C ) : 0.1212 B( 1-O , 4-C ) : 0.1219 B( 2-C , 10-N ) : 1.4699 B( 2-C , 11-N ) : 1.3201 B( 3-C , 5-N ) : 1.3177 B( 3-C , 8-N ) : 1.4779 B( 4-C , 14-N ) : 1.4782 B( 4-C , 15-N ) : 1.3176 B( 5-N , 6-C ) : 1.1236 B( 5-N , 18-C ) : 0.8766 B( 6-C , 7-C ) : 1.4866 B( 6-C , 67-H ) : 0.9562 B( 7-C , 8-N ) : 1.1423 B( 7-C , 68-H ) : 0.9568 B( 8-N , 9-B ) : 0.8273 B( 9-B , 10-N ) : 0.8457 B( 9-B , 14-N ) : 0.8270 B( 9-B , 56-C ) : 0.9677 B( 10-N , 13-C ) : 1.1318 B( 11-N , 12-C ) : 1.1124 B( 11-N , 22-C ) : 0.8808 B( 12-C , 13-C ) : 1.4737 B( 12-C , 69-H ) : 0.9634 B( 13-C , 70-H ) : 0.9708 B( 14-N , 17-C ) : 1.1424 B( 15-N , 16-C ) : 1.1237 B( 15-N , 26-C ) : 0.8764 B( 16-C , 17-C ) : 1.4867 B( 16-C , 71-H ) : 0.9561 B( 17-C , 72-H ) : 0.9568 B( 18-C , 19-C ) : 1.1095 B( 18-C , 20-C ) : 1.0908 B( 18-C , 21-C ) : 1.1030 B( 19-C , 30-H ) : 0.9323 B( 19-C , 31-H ) : 0.9306 B( 19-C , 53-H ) : 0.9236 B( 20-C , 32-H ) : 0.9296 B( 20-C , 33-H ) : 0.9362 B( 20-C , 34-H ) : 0.8912 B( 21-C , 35-H ) : 0.9283 B( 21-C , 36-H ) : 0.9070 B( 21-C , 37-H ) : 0.9269 B( 22-C , 23-C ) : 1.1055 B( 22-C , 24-C ) : 1.0866 B( 22-C , 25-C ) : 1.0867 B( 23-C , 38-H ) : 0.9286 B( 23-C , 39-H ) : 0.9285 B( 23-C , 40-H ) : 0.9332 B( 24-C , 41-H ) : 0.9300 B( 24-C , 42-H ) : 0.9290 B( 24-C , 55-H ) : 0.9059 B( 25-C , 43-H ) : 0.9300 B( 25-C , 44-H ) : 0.9291 B( 25-C , 45-H ) : 0.9060 B( 26-C , 27-C ) : 1.1028 B( 26-C , 28-C ) : 1.0910 B( 26-C , 29-C ) : 1.1091 B( 27-C , 46-H ) : 0.9272 B( 27-C , 47-H ) : 0.9284 B( 27-C , 73-H ) : 0.9065 B( 28-C , 48-H ) : 0.9362 B( 28-C , 49-H ) : 0.8913 B( 28-C , 54-H ) : 0.9297 B( 29-C , 50-H ) : 0.9307 B( 29-C , 51-H ) : 0.9236 B( 29-C , 52-H ) : 0.9323 B( 56-C , 57-C ) : 1.3470 B( 56-C , 61-C ) : 1.3469 B( 57-C , 58-C ) : 1.3777 B( 57-C , 62-H ) : 0.9413 B( 58-C , 59-C ) : 1.3664 B( 58-C , 63-H ) : 0.9676 B( 59-C , 60-C ) : 1.3667 B( 59-C , 64-H ) : 0.9663 B( 60-C , 61-C ) : 1.3778 B( 60-C , 65-H ) : 0.9676 B( 61-C , 66-H ) : 0.9412 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 4 min 41 sec Total time .... 281.148 sec Sum of individual times .... 277.772 sec ( 98.8%) Fock matrix formation .... 263.052 sec ( 93.6%) Split-RI-J .... 31.942 sec ( 12.1% of F) Chain of spheres X .... 187.342 sec ( 71.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 15.092 sec ( 5.7% of F) Basis function eval. .... 1.755 sec ( 11.6% of XC) Density eval. .... 3.604 sec ( 23.9% of XC) XC-Functional eval. .... 0.152 sec ( 1.0% of XC) XC-Potential eval. .... 3.862 sec ( 25.6% of XC) Diagonalization .... 5.637 sec ( 2.0%) Density matrix formation .... 0.314 sec ( 0.1%) Population analysis .... 0.328 sec ( 0.1%) Initial guess .... 0.950 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 3.249 sec ( 1.2%) Grid generation .... 4.241 sec ( 1.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2859.082131793740 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 012_Freq_O.gbw Electron density file ... 012_Freq_O.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.737176, -0.011978 -2.443344) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -7.04215 -0.07671 -21.86845 Nuclear contribution : 7.16995 0.07563 20.21433 ----------------------------------------- Total Dipole Moment : 0.12780 -0.00108 -1.65411 ----------------------------------------- Magnitude (a.u.) : 1.65904 Magnitude (Debye) : 4.21695 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004132 0.003213 0.003165 Rotational constants in MHz : 123.871963 96.324592 94.875566 Dipole components along the rotational axes: x,y,z [a.u.] : -1.620723 0.005587 -0.354476 x,y,z [Debye]: -4.119550 0.014202 -0.901007 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 74 Basis set dimensions ... 698 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.3 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 531.5 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.5 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 4): done ( 0.4 sec) IBatch 2 (of 4): done ( 23.8 sec) IBatch 3 (of 4): done ( 23.3 sec) IBatch 4 (of 4): done ( 23.1 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 11.2 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 2.8 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 2.8 sec) Calculating energy weighted overlap derivatives ... done ( 0.4 sec) Two electron integral derivatives (RI) ... done ( 217.3 sec) Exchange-correlation integral derivatives ... done ( 269.4 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 5.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 556.6 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 54.0 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.4 sec) Transforming and finalizing RHSs ... done ( 30.4 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.268357845233 CP-SCF ITERATION 2: 0.016727119936 CP-SCF ITERATION 3: 0.008537307226 CP-SCF ITERATION 4: 0.002669385700 CP-SCF ITERATION 5: 0.000260396251 CP-SCF ITERATION 6: 0.000034223060 CP-SCF ITERATION 7: 0.000007297212 CP-SCF ITERATION 8: 0.000001500282 CP-SCF ITERATION 9: 0.000000309436 CP-SCF ITERATION 10: 0.000000058099 CP-SCF ITERATION 11: 0.000000009898 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.017043713834 CP-SCF ITERATION 2: 0.003030700724 CP-SCF ITERATION 3: 0.000176454320 CP-SCF ITERATION 4: 0.000045439226 CP-SCF ITERATION 5: 0.000004466394 CP-SCF ITERATION 6: 0.000000684656 CP-SCF ITERATION 7: 0.000000137196 CP-SCF ITERATION 8: 0.000000062775 CP-SCF ITERATION 9: 0.000000009933 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.010649390965 CP-SCF ITERATION 2: 0.001776786280 CP-SCF ITERATION 3: 0.000128166005 CP-SCF ITERATION 4: 0.000041482117 CP-SCF ITERATION 5: 0.000005093134 CP-SCF ITERATION 6: 0.000000333277 CP-SCF ITERATION 7: 0.000000082869 CP-SCF ITERATION 8: 0.000000011530 CP-SCF ITERATION 9: 0.000000009427 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.007634524614 CP-SCF ITERATION 2: 0.003024013527 CP-SCF ITERATION 3: 0.000386978974 CP-SCF ITERATION 4: 0.000048282599 CP-SCF ITERATION 5: 0.000015587740 CP-SCF ITERATION 6: 0.000003037036 CP-SCF ITERATION 7: 0.000000163601 CP-SCF ITERATION 8: 0.000000018999 CP-SCF ITERATION 9: 0.000000009305 ... done ( 5547.0 sec) Forming perturbed density Hessian contributions ... done ( 8.4 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 8.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.6 sec) 2nd integral derivative contribs (RI) ... done ( 761.4 sec) Exchange-correlation Hessian ... done ( 96.7 sec) Dipol derivatives ... done ( 29.0 sec) Total SCF Hessian time: 0 days 2 hours 19 min 52 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2899.5 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 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: 17.53 cm**-1 7: 25.85 cm**-1 8: 32.83 cm**-1 9: 34.56 cm**-1 10: 45.32 cm**-1 11: 52.48 cm**-1 12: 66.83 cm**-1 13: 67.58 cm**-1 14: 75.84 cm**-1 15: 84.20 cm**-1 16: 84.46 cm**-1 17: 107.13 cm**-1 18: 123.44 cm**-1 19: 139.09 cm**-1 20: 145.78 cm**-1 21: 178.12 cm**-1 22: 184.44 cm**-1 23: 187.17 cm**-1 24: 189.79 cm**-1 25: 201.09 cm**-1 26: 207.96 cm**-1 27: 231.54 cm**-1 28: 235.14 cm**-1 29: 241.94 cm**-1 30: 244.20 cm**-1 31: 246.77 cm**-1 32: 249.37 cm**-1 33: 260.60 cm**-1 34: 273.57 cm**-1 35: 275.99 cm**-1 36: 295.48 cm**-1 37: 300.94 cm**-1 38: 301.56 cm**-1 39: 330.38 cm**-1 40: 337.73 cm**-1 41: 352.44 cm**-1 42: 354.08 cm**-1 43: 355.61 cm**-1 44: 357.31 cm**-1 45: 358.74 cm**-1 46: 361.19 cm**-1 47: 363.69 cm**-1 48: 377.47 cm**-1 49: 378.21 cm**-1 50: 394.76 cm**-1 51: 396.38 cm**-1 52: 407.66 cm**-1 53: 417.54 cm**-1 54: 424.18 cm**-1 55: 424.52 cm**-1 56: 439.61 cm**-1 57: 463.59 cm**-1 58: 469.39 cm**-1 59: 474.32 cm**-1 60: 494.71 cm**-1 61: 508.41 cm**-1 62: 522.52 cm**-1 63: 532.98 cm**-1 64: 599.71 cm**-1 65: 604.38 cm**-1 66: 611.81 cm**-1 67: 627.86 cm**-1 68: 651.38 cm**-1 69: 655.86 cm**-1 70: 659.08 cm**-1 71: 665.19 cm**-1 72: 689.11 cm**-1 73: 697.15 cm**-1 74: 698.91 cm**-1 75: 726.69 cm**-1 76: 733.55 cm**-1 77: 745.37 cm**-1 78: 758.34 cm**-1 79: 768.73 cm**-1 80: 822.20 cm**-1 81: 827.75 cm**-1 82: 830.77 cm**-1 83: 841.18 cm**-1 84: 843.15 cm**-1 85: 845.64 cm**-1 86: 848.05 cm**-1 87: 848.64 cm**-1 88: 851.76 cm**-1 89: 874.65 cm**-1 90: 902.63 cm**-1 91: 940.33 cm**-1 92: 940.90 cm**-1 93: 942.78 cm**-1 94: 943.79 cm**-1 95: 944.87 cm**-1 96: 945.27 cm**-1 97: 947.83 cm**-1 98: 958.57 cm**-1 99: 967.37 cm**-1 100: 967.71 cm**-1 101: 1001.35 cm**-1 102: 1005.82 cm**-1 103: 1006.89 cm**-1 104: 1008.57 cm**-1 105: 1021.16 cm**-1 106: 1023.34 cm**-1 107: 1040.66 cm**-1 108: 1040.95 cm**-1 109: 1041.72 cm**-1 110: 1045.09 cm**-1 111: 1051.48 cm**-1 112: 1053.39 cm**-1 113: 1054.36 cm**-1 114: 1057.33 cm**-1 115: 1058.13 cm**-1 116: 1069.49 cm**-1 117: 1097.44 cm**-1 118: 1118.39 cm**-1 119: 1124.03 cm**-1 120: 1133.61 cm**-1 121: 1147.50 cm**-1 122: 1172.96 cm**-1 123: 1176.34 cm**-1 124: 1177.34 cm**-1 125: 1192.77 cm**-1 126: 1216.96 cm**-1 127: 1219.73 cm**-1 128: 1224.45 cm**-1 129: 1230.88 cm**-1 130: 1246.81 cm**-1 131: 1247.13 cm**-1 132: 1251.97 cm**-1 133: 1258.61 cm**-1 134: 1259.70 cm**-1 135: 1259.84 cm**-1 136: 1300.52 cm**-1 137: 1312.08 cm**-1 138: 1318.37 cm**-1 139: 1326.38 cm**-1 140: 1331.47 cm**-1 141: 1333.52 cm**-1 142: 1348.81 cm**-1 143: 1369.49 cm**-1 144: 1370.15 cm**-1 145: 1371.07 cm**-1 146: 1371.86 cm**-1 147: 1374.05 cm**-1 148: 1377.52 cm**-1 149: 1383.03 cm**-1 150: 1392.54 cm**-1 151: 1392.90 cm**-1 152: 1396.31 cm**-1 153: 1397.42 cm**-1 154: 1398.99 cm**-1 155: 1419.82 cm**-1 156: 1427.70 cm**-1 157: 1428.19 cm**-1 158: 1428.64 cm**-1 159: 1438.25 cm**-1 160: 1442.02 cm**-1 161: 1442.56 cm**-1 162: 1445.20 cm**-1 163: 1446.99 cm**-1 164: 1448.06 cm**-1 165: 1453.35 cm**-1 166: 1454.81 cm**-1 167: 1455.87 cm**-1 168: 1457.14 cm**-1 169: 1459.68 cm**-1 170: 1459.73 cm**-1 171: 1461.37 cm**-1 172: 1468.60 cm**-1 173: 1470.95 cm**-1 174: 1472.29 cm**-1 175: 1475.85 cm**-1 176: 1485.22 cm**-1 177: 1486.52 cm**-1 178: 1524.61 cm**-1 179: 1612.62 cm**-1 180: 1622.07 cm**-1 181: 1625.65 cm**-1 182: 1638.05 cm**-1 183: 1669.43 cm**-1 184: 3013.82 cm**-1 185: 3017.31 cm**-1 186: 3024.98 cm**-1 187: 3025.90 cm**-1 188: 3030.17 cm**-1 189: 3030.41 cm**-1 190: 3031.82 cm**-1 191: 3034.85 cm**-1 192: 3035.44 cm**-1 193: 3113.66 cm**-1 194: 3113.72 cm**-1 195: 3118.54 cm**-1 196: 3118.66 cm**-1 197: 3122.89 cm**-1 198: 3123.40 cm**-1 199: 3125.56 cm**-1 200: 3129.20 cm**-1 201: 3130.20 cm**-1 202: 3130.34 cm**-1 203: 3130.94 cm**-1 204: 3132.22 cm**-1 205: 3132.65 cm**-1 206: 3133.90 cm**-1 207: 3136.32 cm**-1 208: 3136.76 cm**-1 209: 3167.84 cm**-1 210: 3170.21 cm**-1 211: 3170.94 cm**-1 212: 3175.26 cm**-1 213: 3185.38 cm**-1 214: 3190.53 cm**-1 215: 3196.94 cm**-1 216: 3276.55 cm**-1 217: 3296.72 cm**-1 218: 3297.21 cm**-1 219: 3312.49 cm**-1 220: 3322.47 cm**-1 221: 3323.63 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 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-0.000103 -0.000096 195 0.000008 -0.000035 -0.000182 0.000002 0.000024 0.000053 196 0.000107 -0.000163 -0.001250 -0.000007 0.000036 0.000271 197 0.000038 -0.000095 -0.000764 0.000003 0.000019 0.000166 198 0.000132 -0.000208 0.001076 -0.000035 0.000033 -0.000146 199 0.001008 0.003786 -0.028019 -0.000232 -0.000119 0.009033 200 -0.000554 -0.002077 0.015457 0.000124 0.000071 -0.005038 201 0.000540 0.217755 0.028844 0.000186 0.510943 0.002576 202 -0.000869 -0.317410 -0.042065 -0.000278 -0.750631 -0.003790 203 -0.000154 -0.051876 -0.006840 -0.000048 -0.131197 -0.000665 204 -0.001265 -0.414432 -0.054807 0.000112 0.174151 0.000919 205 0.000116 0.048821 0.006475 -0.000005 -0.017638 -0.000093 206 -0.002502 -0.805573 -0.106549 0.000217 0.343722 0.001816 207 0.257954 -0.000555 -0.000703 0.901815 -0.000327 -0.000289 208 0.000810 0.000030 -0.000027 0.002879 -0.000008 0.000005 209 -0.097302 0.000240 0.000306 -0.325314 0.000111 0.000097 210 0.179661 -0.000420 -0.000533 -0.053926 0.000039 0.000038 211 0.003624 -0.000020 -0.000003 -0.001025 0.000002 -0.000001 212 0.940018 -0.002362 -0.002999 -0.262550 0.000240 0.000232 213 0.000497 -0.027591 0.208693 0.000163 -0.002605 0.507589 214 0.000817 -0.040863 0.309240 0.000248 -0.003885 0.758156 215 -0.000150 0.006899 -0.051946 -0.000044 0.000695 -0.136177 216 -0.001238 0.055127 -0.416346 0.000102 -0.000821 0.168528 217 -0.000137 0.007543 -0.057116 0.000005 -0.000099 0.020285 218 -0.002450 0.107182 -0.809607 0.000196 -0.001619 0.332871 219 -0.000041 0.000008 0.000200 0.000014 -0.000004 0.000039 220 -0.000147 0.000055 0.000368 0.000051 0.000007 0.000004 221 -0.000009 -0.000013 0.000020 -0.000013 -0.000001 0.000042 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 17.53 1.847802 ( 0.045005 1.358500 0.015984) 7: 25.85 0.071722 ( 0.003123 0.267787 -0.001473) 8: 32.83 4.989690 ( -2.226632 -0.025409 -0.176502) 9: 34.56 1.807567 ( 0.127541 1.338017 0.031800) 10: 45.32 4.768197 ( 0.077937 -2.182225 -0.004272) 11: 52.48 0.052229 ( 0.026691 0.002818 0.226955) 12: 66.83 5.780979 ( 0.074509 2.398071 0.157114) 13: 67.58 1.054637 ( 0.630032 -0.436668 0.683387) 14: 75.84 5.217907 ( 0.029268 -2.284071 -0.008498) 15: 84.20 0.885005 ( 0.453668 0.301091 0.767160) 16: 84.46 1.283193 ( -0.230553 1.084642 -0.231496) 17: 107.13 2.748306 ( -1.542199 -0.031870 0.607381) 18: 123.44 0.238821 ( 0.040715 0.483982 0.054082) 19: 139.09 12.922045 ( 2.753398 0.045987 2.310569) 20: 145.78 18.519662 ( 4.284555 0.055933 0.398901) 21: 178.12 4.770247 ( 0.005487 -2.183984 -0.020798) 22: 184.44 10.759477 ( 0.005112 3.280155 -0.005673) 23: 187.17 17.353528 ( -0.066237 -4.165184 -0.019461) 24: 189.79 1.712264 ( -1.151444 0.404405 -0.472119) 25: 201.09 3.401288 ( 0.026388 -1.843859 -0.027843) 26: 207.96 1.116214 ( -0.759080 0.045207 -0.733463) 27: 231.54 2.004589 ( -0.012330 1.414058 -0.069845) 28: 235.14 4.641260 ( -0.330666 -0.022455 -2.128712) 29: 241.94 12.210659 ( 1.085115 -0.011419 -3.321604) 30: 244.20 0.026457 ( -0.020816 0.145615 0.069425) 31: 246.77 0.517999 ( 0.018952 0.717645 -0.051241) 32: 249.37 2.992623 ( -0.515199 0.002985 1.651419) 33: 260.60 0.844512 ( -0.859932 -0.001989 -0.324075) 34: 273.57 0.040514 ( -0.070704 -0.015043 0.187852) 35: 275.99 1.200615 ( -0.001935 -1.095344 -0.028840) 36: 295.48 0.485961 ( 0.695738 -0.018579 -0.039543) 37: 300.94 1.015641 ( -0.084209 -1.000808 0.083272) 38: 301.56 1.489007 ( 0.957172 -0.066831 -0.753898) 39: 330.38 0.744834 ( -0.019351 0.862034 0.036830) 40: 337.73 0.063125 ( 0.044122 0.011185 0.247088) 41: 352.44 0.006687 ( -0.015486 0.059555 0.053850) 42: 354.08 1.804588 ( -0.420348 -0.003495 1.275886) 43: 355.61 0.069417 ( -0.072145 -0.252797 -0.017489) 44: 357.31 1.326256 ( 1.150942 0.021827 0.033337) 45: 358.74 1.215016 ( -0.384431 -0.043401 -1.032155) 46: 361.19 0.238428 ( -0.070585 0.477209 -0.075616) 47: 363.69 0.001823 ( 0.036691 0.020477 -0.007580) 48: 377.47 5.266650 ( -2.137749 -0.049316 0.833216) 49: 378.21 10.790293 ( -0.023413 3.284755 0.011423) 50: 394.76 9.063250 ( 2.949441 -0.072336 -0.599013) 51: 396.38 7.926948 ( 0.059071 2.814695 -0.030862) 52: 407.66 3.658263 ( 1.794395 0.013345 -0.661991) 53: 417.54 5.919733 ( -0.013422 2.433009 -0.004568) 54: 424.18 1.070552 ( 0.011299 -1.033793 -0.041190) 55: 424.52 0.665888 ( -0.018927 -0.813067 0.066721) 56: 439.61 0.136348 ( 0.368807 -0.015515 -0.009406) 57: 463.59 0.052797 ( -0.006844 -0.227385 0.032337) 58: 469.39 1.047607 ( 0.984508 -0.013674 -0.279578) 59: 474.32 0.290651 ( 0.000589 0.538344 0.028932) 60: 494.71 3.874866 ( 1.872893 0.008354 -0.605861) 61: 508.41 4.490058 ( 0.651621 -0.021740 -2.016179) 62: 522.52 0.082052 ( 0.000840 -0.286446 -0.000120) 63: 532.98 1.001269 ( -0.133718 0.016238 0.991527) 64: 599.71 0.257055 ( 0.013264 -0.005076 0.506807) 65: 604.38 5.772891 ( -0.012106 2.402649 0.004676) 66: 611.81 0.700333 ( -0.800097 -0.017239 -0.244705) 67: 627.86 0.228596 ( -0.003530 0.478101 0.001656) 68: 651.38 0.087119 ( 0.055241 0.284229 -0.057282) 69: 655.86 14.879059 ( 0.098161 3.854292 -0.117717) 70: 659.08 18.508033 ( -1.161013 0.081072 4.141679) 71: 665.19 13.622442 ( 3.670620 -0.014505 0.385724) 72: 689.11 5.172757 ( 0.108879 2.271137 -0.053262) 73: 697.15 157.980667 ( 11.081916 0.223986 -5.926352) 74: 698.91 128.761638 ( 0.314959 -11.342437 -0.107487) 75: 726.69 68.269365 ( -8.231232 -0.042147 0.717228) 76: 733.55 0.002249 ( 0.007354 -0.044952 -0.013188) 77: 745.37 29.044887 ( 5.329785 0.015329 -0.798776) 78: 758.34 2.294211 ( -0.026970 -1.514274 0.021428) 79: 768.73 22.235777 ( -4.606377 -0.002952 1.008492) 80: 822.20 78.626923 ( 0.025863 -8.867070 -0.036362) 81: 827.75 312.417617 ( 1.731539 0.032088 -17.590292) 82: 830.77 46.371491 ( 3.668318 -0.000057 -5.737154) 83: 841.18 0.039025 ( -0.004210 -0.187098 0.063256) 84: 843.15 0.388058 ( -0.008395 0.616192 0.091079) 85: 845.64 4.956153 ( 1.200988 -0.041638 -1.874046) 86: 848.05 15.951833 ( 0.012055 3.993613 0.052399) 87: 848.64 30.849935 ( -0.098858 0.116820 -5.552163) 88: 851.76 40.952305 ( 3.800664 -0.013804 -5.148501) 89: 874.65 3.486757 ( 0.009363 -1.867238 0.009599) 90: 902.63 99.366609 ( 2.653751 0.034588 9.608487) 91: 940.33 9.226703 ( 3.009189 0.000522 -0.414110) 92: 940.90 0.046563 ( 0.212024 -0.020769 -0.034313) 93: 942.78 24.259084 ( -0.071890 4.924817 -0.009860) 94: 943.79 0.915493 ( -0.728510 -0.216094 -0.581437) 95: 944.87 0.855332 ( 0.541611 -0.715275 -0.224435) 96: 945.27 6.409897 ( -2.273199 -0.300892 1.073279) 97: 947.83 0.810022 ( 0.252340 -0.003667 -0.863906) 98: 958.57 0.822524 ( -0.019066 0.906689 -0.008728) 99: 967.37 0.047339 ( 0.188903 -0.091871 -0.056695) 100: 967.71 1.944780 ( -1.351865 0.021486 0.341729) 101: 1001.35 4.410624 ( 0.013037 -2.100023 0.018888) 102: 1005.82 3.319222 ( -0.013351 1.821781 0.012525) 103: 1006.89 3.777207 ( -1.631197 -0.023746 -1.056333) 104: 1008.57 7.444315 ( -2.704259 -0.007585 0.362273) 105: 1021.16 1.424915 ( -0.776013 0.008548 0.906998) 106: 1023.34 4.500964 ( 2.078069 0.019020 -0.426883) 107: 1040.66 10.991904 ( -3.308764 0.126252 -0.167467) 108: 1040.95 22.020724 ( -1.297957 0.285448 4.500506) 109: 1041.72 25.741111 ( -0.163186 -5.062147 0.298581) 110: 1045.09 2.656692 ( 0.006006 1.629875 0.012798) 111: 1051.48 6.543029 ( -0.239086 -0.175047 -2.540714) 112: 1053.39 2.349592 ( -0.121403 -1.527782 -0.027101) 113: 1054.36 3.961185 ( -1.890467 0.496620 0.375083) 114: 1057.33 98.825103 ( 0.050445 9.940657 -0.076796) 115: 1058.13 84.276399 ( -8.754035 -0.030938 2.764475) 116: 1069.49 3.674646 ( -1.796670 -0.009355 0.668232) 117: 1097.44 14.134609 ( 0.005500 -3.759547 0.019663) 118: 1118.39 22.960396 ( 4.784246 0.046784 -0.263057) 119: 1124.03 28.780188 ( 0.036534 -5.364461 0.037624) 120: 1133.61 38.172021 ( 2.281457 0.017393 5.741661) 121: 1147.50 0.977349 ( -0.003789 0.988541 -0.011040) 122: 1172.96 73.116992 ( -8.018814 0.010722 -2.969092) 123: 1176.34 94.009519 ( 0.768521 9.581383 -1.271221) 124: 1177.34 92.974943 ( -4.918515 1.498733 8.157018) 125: 1192.77 1.696041 ( -0.911975 0.013710 0.929599) 126: 1216.96 97.694850 ( -0.015397 -9.883246 0.126724) 127: 1219.73 79.886135 ( 8.188480 -0.063827 -3.582018) 128: 1224.45 32.674918 ( -5.355955 -0.017899 1.997084) 129: 1230.88 528.521672 ( 5.687656 0.105606 22.274674) 130: 1246.81 0.870360 ( 0.101540 0.911222 -0.172407) 131: 1247.13 7.964550 ( 1.762812 -0.070161 -2.202753) 132: 1251.97 0.020053 ( -0.028352 0.013538 0.138080) 133: 1258.61 2.271686 ( -0.022025 1.506970 0.015566) 134: 1259.70 32.378057 ( 0.249681 5.684664 -0.017539) 135: 1259.84 15.146512 ( -3.864395 0.364858 -0.282562) 136: 1300.52 34.561953 ( 0.015975 5.878917 -0.005918) 137: 1312.08 21.871757 ( -4.655087 -0.028666 -0.448440) 138: 1318.37 24.735888 ( -0.035980 4.973191 -0.044318) 139: 1326.38 27.276416 ( -2.336757 -0.024745 -4.670693) 140: 1331.47 12.111518 ( 0.042690 -3.479669 -0.040005) 141: 1333.52 38.991648 ( 3.423620 -0.008884 -5.222106) 142: 1348.81 15.619760 ( -3.725699 -0.029965 -1.318344) 143: 1369.49 23.831598 ( -0.585198 -4.846049 0.070366) 144: 1370.15 52.098411 ( -6.854366 0.007389 2.261862) 145: 1371.07 25.413248 ( -1.047338 4.928020 0.175923) 146: 1371.86 32.109747 ( 0.286394 5.659285 -0.014828) 147: 1374.05 4.658830 ( 1.504765 0.126779 -1.542219) 148: 1377.52 24.768114 ( 0.386923 0.044051 -4.961498) 149: 1383.03 60.631005 ( 0.058110 7.786356 -0.016796) 150: 1392.54 172.125549 (-11.220916 -0.274617 -6.792729) 151: 1392.90 34.838017 ( 0.468128 -5.875776 0.306801) 152: 1396.31 52.748587 ( -5.986841 0.042181 -4.111514) 153: 1397.42 102.514155 ( -0.047249 10.124817 -0.000496) 154: 1398.99 96.571790 ( -8.766657 -0.044196 4.440220) 155: 1419.82 210.479727 ( 3.850763 -0.014293 -13.987535) 156: 1427.70 0.004115 ( -0.000646 -0.058342 0.026656) 157: 1428.19 2.796273 ( -1.597074 0.048813 0.493199) 158: 1428.64 1.051295 ( 0.086622 1.021256 -0.028796) 159: 1438.25 43.775530 ( 0.054607 -6.616079 0.006406) 160: 1442.02 2.752937 ( -0.353292 1.600554 -0.257582) 161: 1442.56 21.588585 ( -4.339072 -0.205895 -1.648831) 162: 1445.20 11.505608 ( -2.932181 0.071272 1.703773) 163: 1446.99 12.908834 ( 0.054948 3.592460 0.006486) 164: 1448.06 1.811997 ( -1.345649 0.007330 0.034238) 165: 1453.35 13.935182 ( -3.070485 0.021894 -2.122928) 166: 1454.81 1.886010 ( 0.080187 -1.354730 0.210442) 167: 1455.87 4.669417 ( -1.590778 -0.086764 -1.459902) 168: 1457.14 0.846200 ( 0.209143 -0.881040 0.161945) 169: 1459.68 94.299749 ( -1.144651 0.136385 -9.642143) 170: 1459.73 7.335005 ( -0.104090 -2.586949 -0.794900) 171: 1461.37 30.860598 ( -0.028275 5.555141 -0.014240) 172: 1468.60 134.364084 ( 3.963244 0.041772 10.892889) 173: 1470.95 0.320917 ( -0.129937 -0.549930 -0.040118) 174: 1472.29 40.845581 ( 2.779260 0.025041 -5.755056) 175: 1475.85 5.710871 ( 1.056352 -0.002164 2.143592) 176: 1485.22 0.468996 ( 0.048047 0.682471 -0.030362) 177: 1486.52 18.362860 ( 1.935568 0.026326 3.823054) 178: 1524.61 1.446486 ( -0.139676 -0.000040 -1.194561) 179: 1612.62 2.818414 ( 0.179782 -0.004517 -1.669153) 180: 1622.07 0.425982 ( 0.039482 -0.649890 0.045445) 181: 1625.65 5.214243 ( 1.400895 0.020735 1.803138) 182: 1638.05 0.141954 ( 0.001083 -0.376755 -0.002847) 183: 1669.43 1.466304 ( -0.224788 -0.004508 -1.189855) 184: 3013.82 13.096300 ( -0.008116 -3.618862 -0.008506) 185: 3017.31 146.317440 ( 9.313541 -0.001696 -7.718510) 186: 3024.98 20.663390 ( 0.016232 -4.544504 0.103013) 187: 3025.90 7.171677 ( 0.884067 -0.166495 -2.522376) 188: 3030.17 19.627541 ( 2.910352 -0.569686 3.291330) 189: 3030.41 4.395267 ( 0.647030 1.820102 0.814770) 190: 3031.82 33.439850 ( -5.724992 -0.059210 -0.812901) 191: 3034.85 98.900861 ( 0.241847 -9.931733 0.450615) 192: 3035.44 17.771192 ( -1.757872 -1.209488 -3.635686) 193: 3113.66 15.633224 ( -2.519045 -2.172933 -2.136820) 194: 3113.72 26.145282 ( 3.713617 -1.433951 3.209067) 195: 3118.54 17.108518 ( -0.968396 -0.264142 4.012600) 196: 3118.66 25.276117 ( -1.157690 0.240634 4.886509) 197: 3122.89 1.216588 ( 0.018965 -1.102072 0.040821) 198: 3123.40 9.469865 ( -1.015484 0.067547 -2.904151) 199: 3125.56 29.659889 ( -0.009994 -5.445029 -0.107001) 200: 3129.20 23.474198 ( -0.016022 4.835400 -0.304718) 201: 3130.20 22.964075 ( -2.000565 0.117802 -4.352923) 202: 3130.34 50.811879 ( -3.090716 0.417492 6.409763) 203: 3130.94 2.493542 ( -0.742683 -1.268638 0.576646) 204: 3132.22 28.658827 ( 3.123653 -1.031090 4.223562) 205: 3132.65 21.866938 ( 3.023660 1.241187 3.344230) 206: 3133.90 0.072146 ( -0.225383 0.093316 -0.112431) 207: 3136.32 37.139848 ( 5.701824 0.026154 -2.151365) 208: 3136.76 10.062313 ( 1.401801 0.031068 2.845400) 209: 3167.84 2.427605 ( 0.267718 0.050080 1.534087) 210: 3170.21 8.751812 ( 0.409926 -2.238419 1.890304) 211: 3170.94 8.511152 ( 0.407359 2.149988 1.929446) 212: 3175.26 1.543683 ( -0.007168 1.242337 -0.015152) 213: 3185.38 17.671906 ( -0.740524 -0.056972 -4.137667) 214: 3190.53 43.190934 ( 0.025372 -6.571849 0.032954) 215: 3196.94 10.566857 ( 0.278149 -0.032158 3.238589) 216: 3276.55 9.669355 ( 2.875702 0.017963 1.182949) 217: 3296.72 10.695195 ( 0.409691 -2.472303 -2.101206) 218: 3297.21 11.074899 ( 0.455101 1.824084 -2.745997) 219: 3312.49 4.975879 ( 2.220739 0.006882 -0.210114) 220: 3322.47 6.414503 ( 1.234864 -2.129238 -0.596622) 221: 3323.63 5.906732 ( 1.140342 2.048002 -0.641904) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 216 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 532.38 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 17.53 E(vib) ... 0.57 freq. 25.85 E(vib) ... 0.56 freq. 32.83 E(vib) ... 0.55 freq. 34.56 E(vib) ... 0.54 freq. 45.32 E(vib) ... 0.53 freq. 52.48 E(vib) ... 0.52 freq. 66.83 E(vib) ... 0.50 freq. 67.58 E(vib) ... 0.50 freq. 75.84 E(vib) ... 0.49 freq. 84.20 E(vib) ... 0.48 freq. 84.46 E(vib) ... 0.48 freq. 107.13 E(vib) ... 0.45 freq. 123.44 E(vib) ... 0.43 freq. 139.09 E(vib) ... 0.42 freq. 145.78 E(vib) ... 0.41 freq. 178.12 E(vib) ... 0.37 freq. 184.44 E(vib) ... 0.37 freq. 187.17 E(vib) ... 0.36 freq. 189.79 E(vib) ... 0.36 freq. 201.09 E(vib) ... 0.35 freq. 207.96 E(vib) ... 0.34 freq. 231.54 E(vib) ... 0.32 freq. 235.14 E(vib) ... 0.32 freq. 241.94 E(vib) ... 0.31 freq. 244.20 E(vib) ... 0.31 freq. 246.77 E(vib) ... 0.31 freq. 249.37 E(vib) ... 0.31 freq. 260.60 E(vib) ... 0.30 freq. 273.57 E(vib) ... 0.29 freq. 275.99 E(vib) ... 0.28 freq. 295.48 E(vib) ... 0.27 freq. 300.94 E(vib) ... 0.26 freq. 301.56 E(vib) ... 0.26 freq. 330.38 E(vib) ... 0.24 freq. 337.73 E(vib) ... 0.24 freq. 352.44 E(vib) ... 0.23 freq. 354.08 E(vib) ... 0.22 freq. 355.61 E(vib) ... 0.22 freq. 357.31 E(vib) ... 0.22 freq. 358.74 E(vib) ... 0.22 freq. 361.19 E(vib) ... 0.22 freq. 363.69 E(vib) ... 0.22 freq. 377.47 E(vib) ... 0.21 freq. 378.21 E(vib) ... 0.21 freq. 394.76 E(vib) ... 0.20 freq. 396.38 E(vib) ... 0.20 freq. 407.66 E(vib) ... 0.19 freq. 417.54 E(vib) ... 0.18 freq. 424.18 E(vib) ... 0.18 freq. 424.52 E(vib) ... 0.18 freq. 439.61 E(vib) ... 0.17 freq. 463.59 E(vib) ... 0.16 freq. 469.39 E(vib) ... 0.16 freq. 474.32 E(vib) ... 0.15 freq. 494.71 E(vib) ... 0.14 freq. 508.41 E(vib) ... 0.14 freq. 522.52 E(vib) ... 0.13 freq. 532.98 E(vib) ... 0.13 freq. 599.71 E(vib) ... 0.10 freq. 604.38 E(vib) ... 0.10 freq. 611.81 E(vib) ... 0.10 freq. 627.86 E(vib) ... 0.09 freq. 651.38 E(vib) ... 0.08 freq. 655.86 E(vib) ... 0.08 freq. 659.08 E(vib) ... 0.08 freq. 665.19 E(vib) ... 0.08 freq. 689.11 E(vib) ... 0.07 freq. 697.15 E(vib) ... 0.07 freq. 698.91 E(vib) ... 0.07 freq. 726.69 E(vib) ... 0.06 freq. 733.55 E(vib) ... 0.06 freq. 745.37 E(vib) ... 0.06 freq. 758.34 E(vib) ... 0.06 freq. 768.73 E(vib) ... 0.06 freq. 822.20 E(vib) ... 0.05 freq. 827.75 E(vib) ... 0.04 freq. 830.77 E(vib) ... 0.04 freq. 841.18 E(vib) ... 0.04 freq. 843.15 E(vib) ... 0.04 freq. 845.64 E(vib) ... 0.04 freq. 848.05 E(vib) ... 0.04 freq. 848.64 E(vib) ... 0.04 freq. 851.76 E(vib) ... 0.04 freq. 874.65 E(vib) ... 0.04 freq. 902.63 E(vib) ... 0.03 freq. 940.33 E(vib) ... 0.03 freq. 940.90 E(vib) ... 0.03 freq. 942.78 E(vib) ... 0.03 freq. 943.79 E(vib) ... 0.03 freq. 944.87 E(vib) ... 0.03 freq. 945.27 E(vib) ... 0.03 freq. 947.83 E(vib) ... 0.03 freq. 958.57 E(vib) ... 0.03 freq. 967.37 E(vib) ... 0.03 freq. 967.71 E(vib) ... 0.03 freq. 1001.35 E(vib) ... 0.02 freq. 1005.82 E(vib) ... 0.02 freq. 1006.89 E(vib) ... 0.02 freq. 1008.57 E(vib) ... 0.02 freq. 1021.16 E(vib) ... 0.02 freq. 1023.34 E(vib) ... 0.02 freq. 1040.66 E(vib) ... 0.02 freq. 1040.95 E(vib) ... 0.02 freq. 1041.72 E(vib) ... 0.02 freq. 1045.09 E(vib) ... 0.02 freq. 1051.48 E(vib) ... 0.02 freq. 1053.39 E(vib) ... 0.02 freq. 1054.36 E(vib) ... 0.02 freq. 1057.33 E(vib) ... 0.02 freq. 1058.13 E(vib) ... 0.02 freq. 1069.49 E(vib) ... 0.02 freq. 1097.44 E(vib) ... 0.02 freq. 1118.39 E(vib) ... 0.01 freq. 1124.03 E(vib) ... 0.01 freq. 1133.61 E(vib) ... 0.01 freq. 1147.50 E(vib) ... 0.01 freq. 1172.96 E(vib) ... 0.01 freq. 1176.34 E(vib) ... 0.01 freq. 1177.34 E(vib) ... 0.01 freq. 1192.77 E(vib) ... 0.01 freq. 1216.96 E(vib) ... 0.01 freq. 1219.73 E(vib) ... 0.01 freq. 1224.45 E(vib) ... 0.01 freq. 1230.88 E(vib) ... 0.01 freq. 1246.81 E(vib) ... 0.01 freq. 1247.13 E(vib) ... 0.01 freq. 1251.97 E(vib) ... 0.01 freq. 1258.61 E(vib) ... 0.01 freq. 1259.70 E(vib) ... 0.01 freq. 1259.84 E(vib) ... 0.01 freq. 1300.52 E(vib) ... 0.01 freq. 1312.08 E(vib) ... 0.01 freq. 1318.37 E(vib) ... 0.01 freq. 1326.38 E(vib) ... 0.01 freq. 1331.47 E(vib) ... 0.01 freq. 1333.52 E(vib) ... 0.01 freq. 1348.81 E(vib) ... 0.01 freq. 1369.49 E(vib) ... 0.01 freq. 1370.15 E(vib) ... 0.01 freq. 1371.07 E(vib) ... 0.01 freq. 1371.86 E(vib) ... 0.01 freq. 1374.05 E(vib) ... 0.01 freq. 1377.52 E(vib) ... 0.01 freq. 1383.03 E(vib) ... 0.01 freq. 1392.54 E(vib) ... 0.00 freq. 1392.90 E(vib) ... 0.00 freq. 1396.31 E(vib) ... 0.00 freq. 1397.42 E(vib) ... 0.00 freq. 1398.99 E(vib) ... 0.00 freq. 1419.82 E(vib) ... 0.00 freq. 1427.70 E(vib) ... 0.00 freq. 1428.19 E(vib) ... 0.00 freq. 1428.64 E(vib) ... 0.00 freq. 1438.25 E(vib) ... 0.00 freq. 1442.02 E(vib) ... 0.00 freq. 1442.56 E(vib) ... 0.00 freq. 1445.20 E(vib) ... 0.00 freq. 1446.99 E(vib) ... 0.00 freq. 1448.06 E(vib) ... 0.00 freq. 1453.35 E(vib) ... 0.00 freq. 1454.81 E(vib) ... 0.00 freq. 1455.87 E(vib) ... 0.00 freq. 1457.14 E(vib) ... 0.00 freq. 1459.68 E(vib) ... 0.00 freq. 1459.73 E(vib) ... 0.00 freq. 1461.37 E(vib) ... 0.00 freq. 1468.60 E(vib) ... 0.00 freq. 1470.95 E(vib) ... 0.00 freq. 1472.29 E(vib) ... 0.00 freq. 1475.85 E(vib) ... 0.00 freq. 1485.22 E(vib) ... 0.00 freq. 1486.52 E(vib) ... 0.00 freq. 1524.61 E(vib) ... 0.00 freq. 1612.62 E(vib) ... 0.00 freq. 1622.07 E(vib) ... 0.00 freq. 1625.65 E(vib) ... 0.00 freq. 1638.05 E(vib) ... 0.00 freq. 1669.43 E(vib) ... 0.00 freq. 3013.82 E(vib) ... 0.00 freq. 3017.31 E(vib) ... 0.00 freq. 3024.98 E(vib) ... 0.00 freq. 3025.90 E(vib) ... 0.00 freq. 3030.17 E(vib) ... 0.00 freq. 3030.41 E(vib) ... 0.00 freq. 3031.82 E(vib) ... 0.00 freq. 3034.85 E(vib) ... 0.00 freq. 3035.44 E(vib) ... 0.00 freq. 3113.66 E(vib) ... 0.00 freq. 3113.72 E(vib) ... 0.00 freq. 3118.54 E(vib) ... 0.00 freq. 3118.66 E(vib) ... 0.00 freq. 3122.89 E(vib) ... 0.00 freq. 3123.40 E(vib) ... 0.00 freq. 3125.56 E(vib) ... 0.00 freq. 3129.20 E(vib) ... 0.00 freq. 3130.20 E(vib) ... 0.00 freq. 3130.34 E(vib) ... 0.00 freq. 3130.94 E(vib) ... 0.00 freq. 3132.22 E(vib) ... 0.00 freq. 3132.65 E(vib) ... 0.00 freq. 3133.90 E(vib) ... 0.00 freq. 3136.32 E(vib) ... 0.00 freq. 3136.76 E(vib) ... 0.00 freq. 3167.84 E(vib) ... 0.00 freq. 3170.21 E(vib) ... 0.00 freq. 3170.94 E(vib) ... 0.00 freq. 3175.26 E(vib) ... 0.00 freq. 3185.38 E(vib) ... 0.00 freq. 3190.53 E(vib) ... 0.00 freq. 3196.94 E(vib) ... 0.00 freq. 3276.55 E(vib) ... 0.00 freq. 3296.72 E(vib) ... 0.00 freq. 3297.21 E(vib) ... 0.00 freq. 3312.49 E(vib) ... 0.00 freq. 3322.47 E(vib) ... 0.00 freq. 3323.63 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 ... -2859.08213179 Eh Zero point energy ... 0.62221023 Eh 390.44 kcal/mol Thermal vibrational correction ... 0.03277463 Eh 20.57 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 -2858.42431438 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03560718 Eh 22.34 kcal/mol Non-thermal (ZPE) correction 0.62221023 Eh 390.44 kcal/mol ----------------------------------------------------------------------- Total correction 0.65781741 Eh 412.79 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2858.42431438 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2858.42337018 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.004132 0.003213 0.003165 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00000000 Eh 0.00 kcal/mol Vibrational entropy ... 0.05716175 Eh 35.87 kcal/mol Rotational entropy ... 0.01752938 Eh 11.00 kcal/mol Translational entropy ... 0.02123952 Eh 13.33 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09593065 Eh 60.20 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2858.42337018 Eh Total entropy correction ... -0.09593065 Eh -60.20 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2858.51930083 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.56283097 Eh 353.18 kcal/mol Timings for individual modules: Sum of individual times ... 8678.217 sec (= 144.637 min) GTO integral calculation ... 2.440 sec (= 0.041 min) 0.0 % SCF iterations ... 281.753 sec (= 4.696 min) 3.2 % Analytical frequency calculation... 8394.024 sec (= 139.900 min) 96.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 24 minutes 49 seconds 596 msec