***************** * 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 = 010_Freq_O.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMP)] Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 14000 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 0 3 | 12> Fe 0.00404794369141 0.00673089058360 0.07659651281950 newGTO "def2-TZVPP" end | 13> O -0.01416133291419 -0.00622287737622 1.68175162753236 newGTO "def2-TZVP" end | 14> N 1.95830721061875 0.00317420214539 -0.18855002790426 newGTO "def2-TZVP" end | 15> N -0.00563285405803 1.96184649854247 -0.18147537056731 newGTO "def2-TZVP" end | 16> N -1.94379479033939 0.01512493395910 -0.22878533810809 newGTO "def2-TZVP" end | 17> N 0.02192346076482 -1.94351798031308 -0.21146378115205 newGTO "def2-TZVP" end | 18> C 2.79019812305246 -1.05305247858952 0.07695862753865 | 19> C 2.77972868191276 1.06712721851272 -0.46158583965567 | 20> C 2.39015092404183 -2.36908862482988 0.30516633928972 | 21> C 1.07563703997016 -2.77218559285887 0.07532666567551 | 22> C -1.03771140123933 -2.76771447685217 -0.48938469425158 | 23> C -2.35478217384171 -2.36758175074712 -0.71112269724553 | 24> C -2.76035226982282 -1.04761659018281 -0.52080571242539 | 25> C -2.78012717155440 1.06963247595608 0.03022273553419 | 26> C -2.38479807660037 2.38267053103622 0.28437222374532 | 27> C -1.06403354234141 2.78755099012017 0.09719165090833 | 28> C 1.05973374723010 2.78853632201269 -0.42789008073174 | 29> C 2.37795812683504 2.38924823892888 -0.64496661324887 | 30> C 4.15156707468877 0.65823145806240 -0.41111771583681 | 31> C 4.15901059114901 -0.64662311758224 -0.02841503130964 | 32> C 0.66970938467897 -4.14213940406842 -0.01627812696663 | 33> C -0.63102631525088 -4.13918643000691 -0.41263050049573 | 34> C -4.13307527866012 -0.64017830391058 -0.48772070004165 | 35> C -4.14689143577164 0.66407325999154 -0.10287121207881 | 36> C -0.65264229742983 4.15791977981672 0.04150203283788 | 37> C 0.65539467876215 4.15929462859325 -0.33059593396004 | 38> H 5.00060675476539 1.30659968543538 -0.61884242504477 | 39> H 5.01559972699785 -1.29724663561222 0.13859677535575 | 40> H 1.31813573895620 -4.99667849845072 0.16838517867926 | 41> H -1.27695001867693 -4.99087106331798 -0.61715543500196 | 42> H -4.97849982820876 -1.28846442296353 -0.71017099527761 | 43> H -5.00628625425580 1.31428420693553 0.05143399360237 | 44> H -1.30214903183131 5.01044787997120 0.23139675090210 | 45> H 1.30745830056341 5.01317717761650 -0.50561783738719 | 46> C 3.39490916305069 3.41485888461954 -1.01786845119878 | 47> C 4.15039689639027 4.08009342513506 -0.03510778740703 | 48> C 5.08885574250423 5.03667760299836 -0.43534515994254 | 49> C 5.30134750371162 5.35382427718444 -1.77650353838369 | 50> C 4.53668218102272 4.68182136329708 -2.73162448042463 | 51> C 3.58962867928877 3.71968603300291 -2.38044885196569 | 52> C -3.41072494537792 3.38794988078420 0.68558025197636 | 53> C -3.70587503044937 3.54961917911953 2.05485070623967 | 54> C -4.08762536271035 4.16234295901727 -0.27422796204874 | 55> C -5.04479987792338 5.08746648088596 0.15487930986036 | 56> C -5.35164079009838 5.26819841690071 1.50315463300316 | 57> C -4.66888631432803 4.48460106933829 2.43488185172166 | 58> C -3.36904080746460 -3.40010690627501 -1.07222123165053 | 59> C -3.61696091029374 -3.68348505659291 -2.42882493922120 | 60> C -4.54844052640580 -4.67184301051610 -2.75642072240159 | 61> C -5.24105321218808 -5.38958424454708 -1.78198719089650 | 62> C -4.98236830027214 -5.08574855629688 -0.44454928319480 | 63> C -4.06241699643592 -4.10479206606207 -0.06886987794748 | 64> C 3.40241993978761 -3.37721383023339 0.73247639391573 | 65> C 4.13598671446296 -4.12385718709593 -0.20651039132658 | 66> C 5.07286695169586 -5.05551996131669 0.25269032095761 | 67> C 5.30427286705206 -5.26986346539347 1.61064712585287 | 68> C 4.56253875127666 -4.51633595617033 2.52231725947815 | 69> C 3.61845295397265 -3.57513099506654 2.11214619615645 | 70> C 2.85261140754551 -2.79522340576884 3.13648319271926 | 71> C 6.31480076067836 -6.26598550562698 2.09083706978116 | 72> H 4.72222785170016 -4.66604240694796 3.59595894966778 | 73> C 3.93519388887556 -3.93932767288998 -1.67903028786458 | 74> H 5.64008868778927 -5.63545272664715 -0.48298147813159 | 75> C -2.89625671710409 -2.95177837523180 -3.51961791747564 | 76> H -4.73349598485188 -4.88966153059763 -3.81373243288919 | 77> C -6.24669024299140 -6.43457130695342 -2.15465070279677 | 78> H -5.51243825421201 -5.63608679998462 0.33968016969604 | 79> C -3.82332203911836 -3.82715614672071 1.38342567367859 | 80> C -3.81219805119740 4.00425272020765 -1.73823270040711 | 81> H -5.57159576082982 5.68471751376352 -0.59684352919101 | 82> C -6.36560533472331 6.27507649049732 1.95278444768733 | 83> H -4.89512333145686 4.60157903280775 3.50048273644060 | 84> C -3.00970844963828 2.73465378941321 3.10120301119000 | 85> C 2.79868745775214 3.03041207625912 -3.44976759256944 | 86> C 6.32278575484445 6.36668737148228 -2.19460967394231 | 87> H 4.67997753190033 4.91531070426970 -3.79238959775847 | 88> C 3.95889406862138 3.79148144989305 1.42226593146573 | 89> H 5.67183458485732 5.55398387661003 0.33384943476528 | 90> H -6.06433581954308 -6.82973717922250 -3.16743107089862 | 91> H -7.27216920048533 -6.01936261708798 -2.14243082713889 | 92> H -6.23377032458252 -7.28082978875462 -1.44720684927405 | 93> H -3.07204971191073 -1.86262928139657 -3.46255964333570 | 94> H -3.22702012090092 -3.29777684405303 -4.51149096225894 | 95> H -1.80327176180893 -3.10001005635089 -3.45440864292209 | 96> H -4.46849633560693 -4.45537640537416 2.01642738158617 | 97> H -4.02580691353283 -2.77191176188561 1.63514417748818 | 98> H -2.77543863140442 -4.02453377937603 1.66887144853361 | 99> H -6.97670892853416 6.64294025777559 1.11320795806114 |100> H -5.87582507772007 7.15130922428988 2.41626508426038 |101> H -7.04310033126467 5.84995279096703 2.71355021015971 |102> H -4.02298395357061 2.97654089318742 -2.08202932533872 |103> H -2.75503168523995 4.20787329825720 -1.98163092471658 |104> H -4.43353966480976 4.69128718868753 -2.33295202690344 |105> H -3.19757375880142 1.65466780956673 2.96568198930172 |106> H -3.35089515740085 3.01499383244271 4.11023186117867 |107> H -1.91463348108338 2.86848958790135 3.05957790878353 |108> H 6.68835957926032 6.95632941452278 -1.33870770779440 |109> H 5.91252143284139 7.06439762920650 -2.94530029325516 |110> H 7.19850941689211 5.87731023813755 -2.65944000771818 |111> H 1.71480557674622 3.21235361805330 -3.33467052785480 |112> H 2.94122659309420 1.93551169505084 -3.41697104946105 |113> H 3.09705229478686 3.38279471294711 -4.44962460544012 |114> H 2.92756518651474 4.01365937854615 1.74676309899299 |115> H 4.64205925873093 4.39639011845687 2.03794741523849 |116> H 4.14206410454026 2.72883559969178 1.65759545767481 |117> H 1.76365500963688 -2.95029546756389 3.03563621919064 |118> H 3.02381130316039 -1.70887680346328 3.03128940952107 |119> H 3.14665602469846 -3.09001726480491 4.15642069480717 |120> H 4.16206230923530 -2.90640232780635 -1.99499026354653 |121> H 2.89192222219923 -4.13876764486337 -1.97817233616995 |122> H 4.58547844929612 -4.61644999688009 -2.25387313555951 |123> H 6.74022199043355 -6.84989094976431 1.25909011525709 |124> H 5.86819631277850 -6.97275190261974 2.81272311245603 |125> H 7.15075698073271 -5.76517474042481 2.61233665147447 |126> * |127> |128> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.004048 0.006731 0.076597 O -0.014161 -0.006223 1.681752 N 1.958307 0.003174 -0.188550 N -0.005633 1.961846 -0.181475 N -1.943795 0.015125 -0.228785 N 0.021923 -1.943518 -0.211464 C 2.790198 -1.053052 0.076959 C 2.779729 1.067127 -0.461586 C 2.390151 -2.369089 0.305166 C 1.075637 -2.772186 0.075327 C -1.037711 -2.767714 -0.489385 C -2.354782 -2.367582 -0.711123 C -2.760352 -1.047617 -0.520806 C -2.780127 1.069632 0.030223 C -2.384798 2.382671 0.284372 C -1.064034 2.787551 0.097192 C 1.059734 2.788536 -0.427890 C 2.377958 2.389248 -0.644967 C 4.151567 0.658231 -0.411118 C 4.159011 -0.646623 -0.028415 C 0.669709 -4.142139 -0.016278 C -0.631026 -4.139186 -0.412631 C -4.133075 -0.640178 -0.487721 C -4.146891 0.664073 -0.102871 C -0.652642 4.157920 0.041502 C 0.655395 4.159295 -0.330596 H 5.000607 1.306600 -0.618842 H 5.015600 -1.297247 0.138597 H 1.318136 -4.996678 0.168385 H -1.276950 -4.990871 -0.617155 H -4.978500 -1.288464 -0.710171 H -5.006286 1.314284 0.051434 H -1.302149 5.010448 0.231397 H 1.307458 5.013177 -0.505618 C 3.394909 3.414859 -1.017868 C 4.150397 4.080093 -0.035108 C 5.088856 5.036678 -0.435345 C 5.301348 5.353824 -1.776504 C 4.536682 4.681821 -2.731624 C 3.589629 3.719686 -2.380449 C -3.410725 3.387950 0.685580 C -3.705875 3.549619 2.054851 C -4.087625 4.162343 -0.274228 C -5.044800 5.087466 0.154879 C -5.351641 5.268198 1.503155 C -4.668886 4.484601 2.434882 C -3.369041 -3.400107 -1.072221 C -3.616961 -3.683485 -2.428825 C -4.548441 -4.671843 -2.756421 C -5.241053 -5.389584 -1.781987 C -4.982368 -5.085749 -0.444549 C -4.062417 -4.104792 -0.068870 C 3.402420 -3.377214 0.732476 C 4.135987 -4.123857 -0.206510 C 5.072867 -5.055520 0.252690 C 5.304273 -5.269863 1.610647 C 4.562539 -4.516336 2.522317 C 3.618453 -3.575131 2.112146 C 2.852611 -2.795223 3.136483 C 6.314801 -6.265986 2.090837 H 4.722228 -4.666042 3.595959 C 3.935194 -3.939328 -1.679030 H 5.640089 -5.635453 -0.482981 C -2.896257 -2.951778 -3.519618 H -4.733496 -4.889662 -3.813732 C -6.246690 -6.434571 -2.154651 H -5.512438 -5.636087 0.339680 C -3.823322 -3.827156 1.383426 C -3.812198 4.004253 -1.738233 H -5.571596 5.684718 -0.596844 C -6.365605 6.275076 1.952784 H -4.895123 4.601579 3.500483 C -3.009708 2.734654 3.101203 C 2.798687 3.030412 -3.449768 C 6.322786 6.366687 -2.194610 H 4.679978 4.915311 -3.792390 C 3.958894 3.791481 1.422266 H 5.671835 5.553984 0.333849 H -6.064336 -6.829737 -3.167431 H -7.272169 -6.019363 -2.142431 H -6.233770 -7.280830 -1.447207 H -3.072050 -1.862629 -3.462560 H -3.227020 -3.297777 -4.511491 H -1.803272 -3.100010 -3.454409 H -4.468496 -4.455376 2.016427 H -4.025807 -2.771912 1.635144 H -2.775439 -4.024534 1.668871 H -6.976709 6.642940 1.113208 H -5.875825 7.151309 2.416265 H -7.043100 5.849953 2.713550 H -4.022984 2.976541 -2.082029 H -2.755032 4.207873 -1.981631 H -4.433540 4.691287 -2.332952 H -3.197574 1.654668 2.965682 H -3.350895 3.014994 4.110232 H -1.914633 2.868490 3.059578 H 6.688360 6.956329 -1.338708 H 5.912521 7.064398 -2.945300 H 7.198509 5.877310 -2.659440 H 1.714806 3.212354 -3.334671 H 2.941227 1.935512 -3.416971 H 3.097052 3.382795 -4.449625 H 2.927565 4.013659 1.746763 H 4.642059 4.396390 2.037947 H 4.142064 2.728836 1.657595 H 1.763655 -2.950295 3.035636 H 3.023811 -1.708877 3.031289 H 3.146656 -3.090017 4.156421 H 4.162062 -2.906402 -1.994990 H 2.891922 -4.138768 -1.978172 H 4.585478 -4.616450 -2.253873 H 6.740222 -6.849891 1.259090 H 5.868196 -6.972752 2.812723 H 7.150757 -5.765175 2.612337 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.007650 0.012720 0.144746 1 O 8.0000 0 15.999 -0.026761 -0.011760 3.178050 2 N 7.0000 0 14.007 3.700664 0.005998 -0.356308 3 N 7.0000 0 14.007 -0.010645 3.707353 -0.342939 4 N 7.0000 0 14.007 -3.673240 0.028582 -0.432342 5 N 7.0000 0 14.007 0.041429 -3.672717 -0.399609 6 C 6.0000 0 12.011 5.272710 -1.989981 0.145431 7 C 6.0000 0 12.011 5.252926 2.016578 -0.872271 8 C 6.0000 0 12.011 4.516731 -4.476929 0.576681 9 C 6.0000 0 12.011 2.032659 -5.238672 0.142347 10 C 6.0000 0 12.011 -1.960990 -5.230222 -0.924803 11 C 6.0000 0 12.011 -4.449893 -4.474081 -1.343827 12 C 6.0000 0 12.011 -5.216310 -1.979708 -0.984180 13 C 6.0000 0 12.011 -5.253679 2.021312 0.057113 14 C 6.0000 0 12.011 -4.506615 4.502595 0.537386 15 C 6.0000 0 12.011 -2.010732 5.267708 0.183666 16 C 6.0000 0 12.011 2.002607 5.269570 -0.808595 17 C 6.0000 0 12.011 4.493690 4.515025 -1.218810 18 C 6.0000 0 12.011 7.845325 1.243877 -0.776900 19 C 6.0000 0 12.011 7.859391 -1.221941 -0.053697 20 C 6.0000 0 12.011 1.265567 -7.827509 -0.030761 21 C 6.0000 0 12.011 -1.192467 -7.821929 -0.779759 22 C 6.0000 0 12.011 -7.810380 -1.209762 -0.921659 23 C 6.0000 0 12.011 -7.836489 1.254917 -0.194398 24 C 6.0000 0 12.011 -1.233315 7.857330 0.078427 25 C 6.0000 0 12.011 1.238516 7.859928 -0.624736 26 H 1.0000 0 1.008 9.449777 2.469116 -1.169443 27 H 1.0000 0 1.008 9.478110 -2.451441 0.261910 28 H 1.0000 0 1.008 2.490916 -9.442354 0.318202 29 H 1.0000 0 1.008 -2.413086 -9.431379 -1.166255 30 H 1.0000 0 1.008 -9.408001 -2.434845 -1.342029 31 H 1.0000 0 1.008 -9.460510 2.483637 0.097196 32 H 1.0000 0 1.008 -2.460705 9.468374 0.437276 33 H 1.0000 0 1.008 2.470738 9.473532 -0.955479 34 C 6.0000 0 12.011 6.415449 6.453148 -1.923493 35 C 6.0000 0 12.011 7.843113 7.710259 -0.066344 36 C 6.0000 0 12.011 9.616544 9.517941 -0.822683 37 C 6.0000 0 12.011 10.018095 10.117262 -3.357105 38 C 6.0000 0 12.011 8.573087 8.847360 -5.162022 39 C 6.0000 0 12.011 6.783415 7.029188 -4.498396 40 C 6.0000 0 12.011 -6.445336 6.402297 1.295559 41 C 6.0000 0 12.011 -7.003089 6.707808 3.883105 42 C 6.0000 0 12.011 -7.724492 7.865688 -0.518216 43 C 6.0000 0 12.011 -9.533290 9.613918 0.292679 44 C 6.0000 0 12.011 -10.113135 9.955452 2.840551 45 C 6.0000 0 12.011 -8.822916 8.474668 4.601260 46 C 6.0000 0 12.011 -6.366564 -6.425271 -2.026204 47 C 6.0000 0 12.011 -6.835066 -6.960778 -4.589814 48 C 6.0000 0 12.011 -8.595307 -8.828504 -5.208880 49 C 6.0000 0 12.011 -9.904155 -10.184838 -3.367468 50 C 6.0000 0 12.011 -9.415312 -9.610672 -0.840076 51 C 6.0000 0 12.011 -7.676856 -7.756933 -0.130145 52 C 6.0000 0 12.011 6.429642 -6.382009 1.384180 53 C 6.0000 0 12.011 7.815882 -7.792961 -0.390248 54 C 6.0000 0 12.011 9.586329 -9.553548 0.477516 55 C 6.0000 0 12.011 10.023623 -9.958599 3.043682 56 C 6.0000 0 12.011 8.621949 -8.534638 4.766489 57 C 6.0000 0 12.011 6.837885 -6.756018 3.991378 58 C 6.0000 0 12.011 5.390654 -5.282207 5.927094 59 C 6.0000 0 12.011 11.933244 -11.840997 3.951109 60 H 1.0000 0 1.008 8.923717 -8.817542 6.795378 61 C 6.0000 0 12.011 7.436439 -7.444250 -3.172907 62 H 1.0000 0 1.008 10.658223 -10.649462 -0.912703 63 C 6.0000 0 12.011 -5.473132 -5.578053 -6.651114 64 H 1.0000 0 1.008 -8.945011 -9.240121 -7.206910 65 C 6.0000 0 12.011 -11.804534 -12.159578 -4.071700 66 H 1.0000 0 1.008 -10.416999 -10.650661 0.641902 67 C 6.0000 0 12.011 -7.225032 -7.232277 2.614296 68 C 6.0000 0 12.011 -7.204010 7.566941 -3.284784 69 H 1.0000 0 1.008 -10.528790 10.742559 -1.127871 70 C 6.0000 0 12.011 -12.029251 11.858176 3.690228 71 H 1.0000 0 1.008 -9.250442 8.695724 6.614954 72 C 6.0000 0 12.011 -5.687525 5.167747 5.860424 73 C 6.0000 0 12.011 5.288753 5.726649 -6.519116 74 C 6.0000 0 12.011 11.948333 12.031296 -4.147211 75 H 1.0000 0 1.008 8.843876 9.288591 -7.166578 76 C 6.0000 0 12.011 7.481226 7.164862 2.687693 77 H 1.0000 0 1.008 10.718214 10.495508 0.630884 78 H 1.0000 0 1.008 -11.459934 -12.906333 -5.985577 79 H 1.0000 0 1.008 -13.742408 -11.374947 -4.048608 80 H 1.0000 0 1.008 -11.780119 -13.758774 -2.734825 81 H 1.0000 0 1.008 -5.805333 -3.519859 -6.543289 82 H 1.0000 0 1.008 -6.098184 -6.231895 -8.525482 83 H 1.0000 0 1.008 -3.407690 -5.858170 -6.527886 84 H 1.0000 0 1.008 -8.444234 -8.419441 3.810496 85 H 1.0000 0 1.008 -7.607673 -5.238154 3.089975 86 H 1.0000 0 1.008 -5.244819 -7.605267 3.153710 87 H 1.0000 0 1.008 -13.184069 12.553338 2.103658 88 H 1.0000 0 1.008 -11.103700 13.514016 4.566079 89 H 1.0000 0 1.008 -13.309531 11.054809 5.127867 90 H 1.0000 0 1.008 -7.602338 5.624847 -3.934465 91 H 1.0000 0 1.008 -5.206255 7.951728 -3.744740 92 H 1.0000 0 1.008 -8.378176 8.865248 -4.408640 93 H 1.0000 0 1.008 -6.042539 3.126869 5.604327 94 H 1.0000 0 1.008 -6.332274 5.697513 7.767213 95 H 1.0000 0 1.008 -3.618133 5.420660 5.781764 96 H 1.0000 0 1.008 12.639168 13.145557 -2.529791 97 H 1.0000 0 1.008 11.173046 13.349777 -5.565811 98 H 1.0000 0 1.008 13.603211 11.106507 -5.025613 99 H 1.0000 0 1.008 3.240513 6.070469 -6.301614 100 H 1.0000 0 1.008 5.558113 3.657587 -6.457139 101 H 1.0000 0 1.008 5.852581 6.392556 -8.408572 102 H 1.0000 0 1.008 5.532296 7.584717 3.300904 103 H 1.0000 0 1.008 8.772221 8.307973 3.851162 104 H 1.0000 0 1.008 7.827367 5.156752 3.132401 105 H 1.0000 0 1.008 3.332825 -5.575250 5.736521 106 H 1.0000 0 1.008 5.714175 -3.229309 5.728307 107 H 1.0000 0 1.008 5.946318 -5.839286 7.854497 108 H 1.0000 0 1.008 7.865158 -5.492304 -3.769985 109 H 1.0000 0 1.008 5.464941 -7.821137 -3.738204 110 H 1.0000 0 1.008 8.665298 -8.723826 -4.259203 111 H 1.0000 0 1.008 12.737174 -12.944418 2.379335 112 H 1.0000 0 1.008 11.089284 -13.176591 5.315276 113 H 1.0000 0 1.008 13.512972 -10.894601 4.936601 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.605310661569 0.00000000 0.00000000 N 1 2 0 1.972167493004 98.37531473 0.00000000 N 1 2 3 1.972098338148 97.97801069 269.45760793 N 1 2 3 1.971654090188 98.26196619 180.00684077 N 1 2 3 1.971489012272 97.94482172 89.39885994 C 3 1 2 1.370456908261 125.22916985 69.94914098 C 3 1 2 1.371596809940 128.22897055 260.97099077 C 7 3 1 1.394298267714 125.80280343 14.26487698 C 6 1 2 1.370857789662 125.05605842 290.56105205 C 6 1 2 1.370899682552 128.12245605 97.65302814 C 11 6 1 1.394255844713 126.14715751 4.41911467 C 5 1 2 1.371663793884 128.15499642 261.79237592 C 5 1 2 1.370592277159 125.22819868 70.29557971 C 14 5 1 1.394613204356 125.86262073 14.05066250 C 4 1 2 1.371005190810 125.04829841 290.71972439 C 4 1 2 1.370818101994 128.13948940 97.94836413 C 8 3 1 1.393934029887 126.10844107 358.13084970 C 8 3 1 1.432369837134 110.18904589 172.67346281 C 19 8 3 1.359839039836 106.80310801 356.54369448 C 10 6 1 1.431761902068 110.30897458 169.13611927 C 21 10 6 1.359785749716 106.72482068 2.28639369 C 13 5 1 1.432295023435 110.19570904 172.21086604 C 23 13 5 1.359916231436 106.80381122 356.83398997 C 16 4 1 1.431871052059 110.28486850 168.84751240 C 25 16 4 1.359933644775 106.73558712 2.54559142 H 19 8 3 1.088301103292 124.77717861 178.12164477 H 20 19 8 1.088553560204 128.39023313 181.25154188 H 21 10 6 1.088482584703 124.85022718 180.26852298 H 22 21 10 1.088308133802 128.37577419 178.22251259 H 23 13 5 1.088348149714 124.77264330 178.25208594 H 24 23 13 1.088643112348 128.38567433 181.07540807 H 25 16 4 1.088449890227 124.84625630 180.50666500 H 26 25 16 1.088547215826 128.38544389 178.21032948 C 18 8 3 1.491684412790 119.24332279 183.67010748 C 35 18 8 1.406811014820 121.10439660 273.87960933 C 36 35 18 1.398552197654 118.93832700 180.19450071 C 37 36 35 1.394431983853 122.21271392 0.00000000 C 38 37 36 1.395907226832 117.71815081 0.14548177 C 39 38 37 1.394969193556 122.11934624 359.81595281 C 15 14 5 1.491335104202 119.25335479 186.18832048 C 41 15 14 1.410018479191 118.85134885 89.23377889 C 41 15 14 1.406808665850 121.23245250 269.68095310 C 43 41 15 1.398631343168 118.95159337 179.74376389 C 44 43 41 1.394511285388 122.20446772 359.97700942 C 42 41 15 1.394993024875 119.07170129 180.27239757 C 12 11 6 1.491717441148 118.82527963 176.82870523 C 47 12 11 1.407885355013 119.49203876 268.16142923 C 48 47 12 1.397077205266 119.06147647 178.67254993 C 49 48 47 1.394412248532 122.10351135 359.92217566 C 50 49 48 1.395698450979 117.74438753 0.37599286 C 51 50 49 1.396324121646 122.19932034 359.75197333 C 9 7 3 1.491173656149 119.35671355 186.84905109 C 53 9 7 1.406162401046 121.45022846 271.04704052 C 54 53 9 1.398787116737 118.93733795 179.98142076 C 55 54 53 1.394108503440 122.23226155 0.02315789 C 56 55 54 1.396107316149 117.70397461 0.00000000 C 57 56 55 1.394777786124 122.12684796 359.93337051 C 58 57 56 1.498010482141 119.75407325 180.02936054 C 56 55 54 1.498001376864 121.76609627 180.28523084 H 57 56 55 1.095727661927 119.25353183 179.85101938 C 54 53 9 1.497559262975 121.41453542 0.07696257 H 55 54 53 1.095114380408 118.62659260 179.89583407 C 48 47 12 1.498211775097 121.23389928 359.02591433 H 49 48 47 1.095261833319 118.66617729 180.22882183 C 50 49 48 1.497391696057 121.25714437 179.31297847 H 51 50 49 1.094925647392 119.15638781 180.07566617 C 52 51 50 1.497801879955 119.75335825 180.24533978 C 43 41 15 1.498052936805 121.34550972 0.35372019 H 44 43 41 1.095130095136 118.64229564 180.24578080 C 45 44 43 1.498030214348 121.75174757 179.16633985 H 46 42 41 1.095615022428 118.62484388 179.77650240 C 42 41 15 1.497888393951 121.24478227 0.04117975 C 40 39 38 1.498041779250 119.74258488 180.03343171 C 38 37 36 1.498012179276 121.74433071 180.86037079 H 39 38 37 1.095569926606 119.22532019 179.70397703 C 36 35 18 1.497968077683 121.32431702 359.64936313 H 37 36 35 1.095048143178 118.64177874 179.79464510 H 66 50 49 1.102330837984 111.57584805 23.23032308 H 66 50 49 1.106415235689 110.96653700 263.57986485 H 66 50 49 1.103085286004 111.58686455 144.40147403 H 64 48 47 1.104719227801 111.55234960 301.09050816 H 64 48 47 1.101331696940 110.96500387 180.65969938 H 64 48 47 1.104916735902 111.55287252 60.25675587 H 68 52 51 1.100727817603 110.99254997 358.28827625 H 68 52 51 1.103586444848 111.66105616 237.87542023 H 68 52 51 1.103855450871 111.66169483 118.59717813 H 71 45 44 1.101662396371 111.78712392 13.79553156 H 71 45 44 1.105659443227 111.01725150 253.77433191 H 71 45 44 1.103854236569 111.31102206 135.00596176 H 69 43 41 1.104001093908 111.55944194 59.82484449 H 69 43 41 1.103768436183 111.84703787 300.50836042 H 69 43 41 1.100805540954 110.99821309 180.01715807 H 73 42 41 1.104549246718 111.54428956 299.04904183 H 73 42 41 1.101425498792 110.94679696 178.62706160 H 73 42 41 1.104008087318 111.63607589 57.96143289 H 75 38 37 1.101766824548 111.79446975 347.27476002 H 75 38 37 1.103926095156 111.32926956 226.04952180 H 75 38 37 1.105644224020 110.98593746 107.28800513 H 74 40 39 1.105056555525 111.57776978 240.62055581 H 74 40 39 1.104626571794 111.51483315 121.45976511 H 74 40 39 1.101321544693 110.96444076 1.00255197 H 77 36 35 1.103766599776 111.51181035 299.54237949 H 77 36 35 1.100769214568 111.03525139 179.36742576 H 77 36 35 1.103697173555 111.82217993 58.82946507 H 59 58 57 1.104555789884 111.62282023 238.92744741 H 59 58 57 1.104773314587 111.56842540 120.04400012 H 59 58 57 1.101652469868 110.93479321 359.51110063 H 62 54 53 1.103736723547 111.66830978 60.46399547 H 62 54 53 1.103484498294 111.78035047 301.12306497 H 62 54 53 1.100821943237 111.00595354 180.71639746 H 60 56 55 1.101694960858 111.77237677 353.89676174 H 60 56 55 1.104578531120 111.23699586 232.97801021 H 60 56 55 1.105258358076 111.10995232 114.25872017 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.033597510230 0.00000000 0.00000000 N 1 2 0 3.726856452000 98.37531473 0.00000000 N 1 2 3 3.726725768260 97.97801069 269.45760793 N 1 2 3 3.725886261282 98.26196619 180.00684077 N 1 2 3 3.725574309228 97.94482172 89.39885994 C 3 1 2 2.589788234954 125.22916985 69.94914098 C 3 1 2 2.591942336947 128.22897055 260.97099077 C 7 3 1 2.634841874980 125.80280343 14.26487698 C 6 1 2 2.590545791013 125.05605842 290.56105205 C 6 1 2 2.590624957102 128.12245605 97.65302814 C 11 6 1 2.634761707126 126.14715751 4.41911467 C 5 1 2 2.592068918256 128.15499642 261.79237592 C 5 1 2 2.590044045099 125.22819868 70.29557971 C 14 5 1 2.635437018983 125.86262073 14.05066250 C 4 1 2 2.590824338816 125.04829841 290.71972439 C 4 1 2 2.590470792191 128.13948940 97.94836413 C 8 3 1 2.634153565240 126.10844107 358.13084970 C 8 3 1 2.706786714672 110.18904589 172.67346281 C 19 8 3 2.569723371505 106.80310801 356.54369448 C 10 6 1 2.705637883890 110.30897458 169.13611927 C 21 10 6 2.569622667772 106.72482068 2.28639369 C 13 5 1 2.706645337270 110.19570904 172.21086604 C 23 13 5 2.569869242489 106.80381122 356.83398997 C 16 4 1 2.705844147482 110.28486850 168.84751240 C 25 16 4 2.569902148929 106.73558712 2.54559142 H 19 8 3 2.056591036467 124.77717861 178.12164477 H 20 19 8 2.057068110891 128.39023313 181.25154188 H 21 10 6 2.056933986631 124.85022718 180.26852298 H 22 21 10 2.056604322206 128.37577419 178.22251259 H 23 13 5 2.056679941320 124.77264330 178.25208594 H 24 23 13 2.057237339918 128.38567433 181.07540807 H 25 16 4 2.056872203025 124.84625630 180.50666500 H 26 25 16 2.057056121753 128.38544389 178.21032948 C 18 8 3 2.818875018412 119.24332279 183.67010748 C 35 18 8 2.658487540193 121.10439660 273.87960933 C 36 35 18 2.642880637559 118.93832700 180.19450071 C 37 36 35 2.635094561862 122.21271392 0.00000000 C 38 37 36 2.637882367074 117.71815081 0.14548177 C 39 38 37 2.636109741078 122.11934624 359.81595281 C 15 14 5 2.818214920846 119.25335479 186.18832048 C 41 15 14 2.664548769439 118.85134885 89.23377889 C 41 15 14 2.658483101283 121.23245250 269.68095310 C 43 41 15 2.643030200907 118.95159337 179.74376389 C 44 43 41 2.635244420047 122.20446772 359.97700942 C 42 41 15 2.636154775745 119.07170129 180.27239757 C 12 11 6 2.818937432964 118.82527963 176.82870523 C 47 12 11 2.660517748932 119.49203876 268.16142923 C 48 47 12 2.640093305896 119.06147647 178.67254993 C 49 48 47 2.635057267511 122.10351135 359.92217566 C 50 49 48 2.637487837888 117.74438753 0.37599286 C 51 50 49 2.638670184099 122.19932034 359.75197333 C 9 7 3 2.817909828240 119.35671355 186.84905109 C 53 9 7 2.657261837793 121.45022846 271.04704052 C 54 53 9 2.643324570290 118.93733795 179.98142076 C 55 54 53 2.634483272472 122.23226155 0.02315789 C 56 55 54 2.638260481086 117.70397461 0.00000000 C 57 56 55 2.635748033451 122.12684796 359.93337051 C 58 57 56 2.830829556990 119.75407325 180.02936054 C 56 55 54 2.830812350509 121.76609627 180.28523084 H 57 56 55 2.070625198404 119.25353183 179.85101938 C 54 53 9 2.829976876339 121.41453542 0.07696257 H 55 54 53 2.069466264289 118.62659260 179.89583407 C 48 47 12 2.831209945549 121.23389928 359.02591433 H 49 48 47 2.069744909910 118.66617729 180.22882183 C 50 49 48 2.829660220756 121.25714437 179.31297847 H 51 50 49 2.069109610577 119.15638781 180.07566617 C 52 51 50 2.830435355987 119.75335825 180.24533978 C 43 41 15 2.830909784678 121.34550972 0.35372019 H 44 43 41 2.069495960822 118.64229564 180.24578080 C 45 44 43 2.830866845457 121.75174757 179.16633985 H 46 42 41 2.070412340600 118.62484388 179.77650240 C 42 41 15 2.830598843746 121.24478227 0.04117975 C 40 39 38 2.830888699954 119.74258488 180.03343171 C 38 37 36 2.830832764110 121.74433071 180.86037079 H 39 38 37 2.070327121845 119.22532019 179.70397703 C 36 35 18 2.830749424178 121.32431702 359.64936313 H 37 36 35 2.069341094065 118.64177874 179.79464510 H 66 50 49 2.083103392765 111.57584805 23.23032308 H 66 50 49 2.090821785849 110.96653700 263.57986485 H 66 50 49 2.084529092906 111.58686455 144.40147403 H 64 48 47 2.087616795421 111.55234960 301.09050816 H 64 48 47 2.081215289824 110.96500387 180.65969938 H 64 48 47 2.087990031641 111.55287252 60.25675587 H 68 52 51 2.080074123259 110.99254997 358.28827625 H 68 52 51 2.085476145871 111.66105616 237.87542023 H 68 52 51 2.085984493582 111.66169483 118.59717813 H 71 45 44 2.081840221180 111.78712392 13.79553156 H 71 45 44 2.089393545084 111.01725150 253.77433191 H 71 45 44 2.085982198884 111.31102206 135.00596176 H 69 43 41 2.086259719036 111.55944194 59.82484449 H 69 43 41 2.085820059652 111.84703787 300.50836042 H 69 43 41 2.080220999105 110.99821309 180.01715807 H 73 42 41 2.087295577726 111.54428956 299.04904183 H 73 42 41 2.081392549634 110.94679696 178.62706160 H 73 42 41 2.086272934665 111.63607589 57.96143289 H 75 38 37 2.082037561836 111.79446975 347.27476002 H 75 38 37 2.086117991934 111.32926956 226.04952180 H 75 38 37 2.089364784950 110.98593746 107.28800513 H 74 40 39 2.088254252437 111.57776978 240.62055581 H 74 40 39 2.087441700943 111.51483315 121.45976511 H 74 40 39 2.081196104857 110.96444076 1.00255197 H 77 36 35 2.085816589346 111.51181035 299.54237949 H 77 36 35 2.080152352186 111.03525139 179.36742576 H 77 36 35 2.085685392803 111.82217993 58.82946507 H 59 58 57 2.087307942517 111.62282023 238.92744741 H 59 58 57 2.087719004633 111.56842540 120.04400012 H 59 58 57 2.081821462809 110.93479321 359.51110063 H 62 54 53 2.085760131455 111.66830978 60.46399547 H 62 54 53 2.085283494803 111.78035047 301.12306497 H 62 54 53 2.080251994930 111.00595354 180.71639746 H 60 56 55 2.081901759143 111.77237677 353.89676174 H 60 56 55 2.087350917225 111.23699586 232.97801021 H 60 56 55 2.088635603991 111.10995232 114.25872017 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 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 N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6C basis set group => 4 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23C basis set group => 4 Atom 24C basis set group => 4 Atom 25C basis set group => 4 Atom 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36C basis set group => 4 Atom 37C basis set group => 4 Atom 38C basis set group => 4 Atom 39C basis set group => 4 Atom 40C basis set group => 4 Atom 41C basis set group => 4 Atom 42C basis set group => 4 Atom 43C basis set group => 4 Atom 44C basis set group => 4 Atom 45C basis set group => 4 Atom 46C basis set group => 4 Atom 47C basis set group => 4 Atom 48C basis set group => 4 Atom 49C basis set group => 4 Atom 50C basis set group => 4 Atom 51C basis set group => 4 Atom 52C basis set group => 4 Atom 53C basis set group => 4 Atom 54C basis set group => 4 Atom 55C basis set group => 4 Atom 56C basis set group => 4 Atom 57C basis set group => 4 Atom 58C basis set group => 4 Atom 59C basis set group => 4 Atom 60H basis set group => 5 Atom 61C basis set group => 4 Atom 62H basis set group => 5 Atom 63C basis set group => 4 Atom 64H basis set group => 5 Atom 65C basis set group => 4 Atom 66H basis set group => 5 Atom 67C basis set group => 4 Atom 68C basis set group => 4 Atom 69H basis set group => 5 Atom 70C basis set group => 4 Atom 71H basis set group => 5 Atom 72C basis set group => 4 Atom 73C basis set group => 4 Atom 74C basis set group => 4 Atom 75H basis set group => 5 Atom 76C basis set group => 4 Atom 77H basis set group => 5 Atom 78H basis set group => 5 Atom 79H basis set group => 5 Atom 80H basis set group => 5 Atom 81H basis set group => 5 Atom 82H basis set group => 5 Atom 83H basis set group => 5 Atom 84H basis set group => 5 Atom 85H basis set group => 5 Atom 86H basis set group => 5 Atom 87H basis set group => 5 Atom 88H basis set group => 5 Atom 89H basis set group => 5 Atom 90H basis set group => 5 Atom 91H basis set group => 5 Atom 92H basis set group => 5 Atom 93H basis set group => 5 Atom 94H basis set group => 5 Atom 95H basis set group => 5 Atom 96H basis set group => 5 Atom 97H basis set group => 5 Atom 98H basis set group => 5 Atom 99H basis set group => 5 Atom 100H basis set group => 5 Atom 101H basis set group => 5 Atom 102H basis set group => 5 Atom 103H basis set group => 5 Atom 104H basis set group => 5 Atom 105H basis set group => 5 Atom 106H basis set group => 5 Atom 107H basis set group => 5 Atom 108H basis set group => 5 Atom 109H basis set group => 5 Atom 110H basis set group => 5 Atom 111H basis set group => 5 Atom 112H basis set group => 5 Atom 113H basis set group => 5 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 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 N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6C basis set group => 4 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23C basis set group => 4 Atom 24C basis set group => 4 Atom 25C basis set group => 4 Atom 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36C basis set group => 4 Atom 37C basis set group => 4 Atom 38C basis set group => 4 Atom 39C basis set group => 4 Atom 40C basis set group => 4 Atom 41C basis set group => 4 Atom 42C basis set group => 4 Atom 43C basis set group => 4 Atom 44C basis set group => 4 Atom 45C basis set group => 4 Atom 46C basis set group => 4 Atom 47C basis set group => 4 Atom 48C basis set group => 4 Atom 49C basis set group => 4 Atom 50C basis set group => 4 Atom 51C basis set group => 4 Atom 52C basis set group => 4 Atom 53C basis set group => 4 Atom 54C basis set group => 4 Atom 55C basis set group => 4 Atom 56C basis set group => 4 Atom 57C basis set group => 4 Atom 58C basis set group => 4 Atom 59C basis set group => 4 Atom 60H basis set group => 5 Atom 61C basis set group => 4 Atom 62H basis set group => 5 Atom 63C basis set group => 4 Atom 64H basis set group => 5 Atom 65C basis set group => 4 Atom 66H basis set group => 5 Atom 67C basis set group => 4 Atom 68C basis set group => 4 Atom 69H basis set group => 5 Atom 70C basis set group => 4 Atom 71H basis set group => 5 Atom 72C basis set group => 4 Atom 73C basis set group => 4 Atom 74C basis set group => 4 Atom 75H basis set group => 5 Atom 76C basis set group => 4 Atom 77H basis set group => 5 Atom 78H basis set group => 5 Atom 79H basis set group => 5 Atom 80H basis set group => 5 Atom 81H basis set group => 5 Atom 82H basis set group => 5 Atom 83H basis set group => 5 Atom 84H basis set group => 5 Atom 85H basis set group => 5 Atom 86H basis set group => 5 Atom 87H basis set group => 5 Atom 88H basis set group => 5 Atom 89H basis set group => 5 Atom 90H basis set group => 5 Atom 91H basis set group => 5 Atom 92H basis set group => 5 Atom 93H basis set group => 5 Atom 94H basis set group => 5 Atom 95H basis set group => 5 Atom 96H basis set group => 5 Atom 97H basis set group => 5 Atom 98H basis set group => 5 Atom 99H basis set group => 5 Atom 100H basis set group => 5 Atom 101H basis set group => 5 Atom 102H basis set group => 5 Atom 103H basis set group => 5 Atom 104H basis set group => 5 Atom 105H basis set group => 5 Atom 106H basis set group => 5 Atom 107H basis set group => 5 Atom 108H basis set group => 5 Atom 109H basis set group => 5 Atom 110H basis set group => 5 Atom 111H basis set group => 5 Atom 112H basis set group => 5 Atom 113H basis set group => 5 ************************************************************ * 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 ... 1019 # of primitive gaussian functions ... 1893 # of contracted shells ... 513 # of contracted basis functions ... 1107 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1915 # of primitive gaussian functions ... 5209 # of contracted shells ... 1198 # of contracted aux-basis functions ... 3650 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.30 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 ( 0.017 sec) 66551 of 131841 pairs Determination of significant pairs ... done ( 0.002 sec) Creation of shell pair data ... done ( 0.012 sec) Storage of shell pair data ... done ( 0.009 sec) Shell pair data done in ( 0.041 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 4.135 sec ( 0.069 min) One electron matrix time ... 1.207 sec ( 0.020 min) = 29.2% Schwartz matrix evaluation time ... 0.991 sec ( 0.017 min) = 24.0% Two index repulsion integral time ... 0.503 sec ( 0.008 min) = 12.2% Cholesky decomposition of V ... 1.359 sec ( 0.023 min) = 32.9% 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 .... 3650 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 010_Freq_O Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 3 Number of Electrons NEL .... 450 Basis Dimension Dim .... 1107 Nuclear Repulsion ENuc .... 9870.9081992919 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 ... 1.211e-04 Time for diagonalization ... 0.583 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.240 sec Total time needed ... 0.829 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) ... 145460 ( 0.0 sec) # of grid points (after weights+screening) ... 124329 ( 0.5 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 0.4 sec Total number of grid points ... 124329 Total number of batches ... 2003 Average number of points per batch ... 62 Average number of grid points per atom ... 1091 Average number of shells per batch ... 237.87 (46.37%) Average number of basis functions per batch ... 522.76 (47.22%) Average number of large shells per batch ... 134.96 (56.74%) Average number of large basis fcns per batch ... 314.52 (60.16%) Maximum spatial batch extension ... 8.54, 8.77, 13.23 au Average spatial batch extension ... 0.12, 0.13, 0.15 au Time for grid setup = 1.053 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 ( 0.9 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.4 sec) promolecular density results # of electrons = 449.995979077 EX = -342.516658149 EC = -15.522976761 EX+EC = -358.039634910 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.9 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) ... 53030 ( 0.0 sec) # of grid points (after weights+screening) ... 46197 ( 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 ... 46197 Total number of batches ... 772 Average number of points per batch ... 59 Average number of grid points per atom ... 405 Average number of shells per batch ... 257.82 (50.26%) Average number of basis functions per batch ... 568.74 (51.38%) Average number of large shells per batch ... 145.36 (56.38%) Average number of large basis fcns per batch ... 341.20 (59.99%) Maximum spatial batch extension ... 6.89, 7.57, 11.66 au Average spatial batch extension ... 0.17, 0.17, 0.22 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 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) ... 66992 ( 0.0 sec) # of grid points (after weights+screening) ... 58143 ( 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 ... 58143 Total number of batches ... 967 Average number of points per batch ... 60 Average number of grid points per atom ... 510 Average number of shells per batch ... 251.76 (49.08%) Average number of basis functions per batch ... 553.82 (50.03%) Average number of large shells per batch ... 142.26 (56.51%) Average number of large basis fcns per batch ... 332.55 (60.05%) Maximum spatial batch extension ... 6.69, 7.02, 12.46 au Average spatial batch extension ... 0.16, 0.15, 0.20 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 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) ... 126856 ( 0.0 sec) # of grid points (after weights+screening) ... 108934 ( 0.5 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 0.4 sec Total number of grid points ... 108934 Total number of batches ... 1759 Average number of points per batch ... 61 Average number of grid points per atom ... 956 Average number of shells per batch ... 240.67 (46.91%) Average number of basis functions per batch ... 529.37 (47.82%) Average number of large shells per batch ... 137.14 (56.98%) Average number of large basis fcns per batch ... 319.86 (60.42%) Maximum spatial batch extension ... 8.61, 8.82, 12.62 au Average spatial batch extension ... 0.13, 0.13, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.2 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 sec) Time for X-Grid setup = 3.635 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 Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.6s) GEPOL surface points ... 4478 GEPOL Volume ... 6758.2129 GEPOL Surface-area ... 2831.2249 Calculating surface distance matrix ... done! ( 0.4s) Performing Cholesky decomposition & store ... done! ( 1.3s) Overall time for CPCM initialization ... 2.3s -------------- 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 -3713.4426661194 0.000000000000 0.13429927 0.00029160 0.4542635 0.146599430 1 -3714.6754730367 -1.232806917325 0.19681525 0.00047010 0.3555536 0.112643452 2 -3715.9320602517 -1.256587215060 0.06447646 0.00037359 0.1036713 0.035708709 3 -3715.9710453934 -0.038985141710 0.16562193 0.00053702 0.1020754 0.044734465 4 -3716.0109057586 -0.039860365175 0.01828354 0.00021251 0.0937387 0.027362399 5 -3716.1192460485 -0.108340289925 0.00390129 0.00003483 0.0851165 0.014962396 6 -3716.1365984824 -0.017352433854 0.08559874 0.00023448 0.0784661 0.013480089 7 -3716.1801711495 -0.043572667083 0.01614043 0.00014955 0.0803936 0.014955472 8 -3716.2058548529 -0.025683703430 0.07963304 0.00041640 0.0564028 0.012643704 9 -3716.0072542565 0.198600596445 0.09240001 0.00046708 0.2052750 0.056274185 10 -3716.2677535522 -0.260499295753 0.02288436 0.00015382 0.0397355 0.012513190 11 -3716.3022750690 -0.034521516764 0.01339355 0.00010150 0.0372635 0.008222151 12 -3716.3256542622 -0.023379193211 0.03846267 0.00026808 0.0401594 0.007912372 13 -3716.3469192592 -0.021264997035 0.02398704 0.00015771 0.0607380 0.015472066 14 -3716.3816152091 -0.034695949886 0.04449295 0.00036820 0.0313363 0.006202560 15 -3716.4164725620 -0.034857352928 0.01917306 0.00012500 0.0235973 0.005254604 16 -3716.4140798909 0.002392671167 0.01392213 0.00009194 0.0120840 0.005087831 17 -3716.4171832865 -0.003103395574 0.00962501 0.00007493 0.0152692 0.004573671 18 -3716.4214911125 -0.004307826026 0.00414646 0.00002612 0.0076373 0.002296384 19 -3716.4220398894 -0.000548776891 0.00238623 0.00001334 0.0055941 0.001176425 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 20 -3716.4081820794 0.013857809924 0.00062512 0.00000315 0.0026578 0.000829764 21 -3716.4082423430 -0.000060263531 0.00044037 0.00000415 0.0011792 0.000452590 22 -3716.4082634280 -0.000021085003 0.00066953 0.00000611 0.0011356 0.000329793 23 -3716.4082782200 -0.000014792063 0.00137760 0.00001014 0.0008833 0.000215106 24 -3716.4082944559 -0.000016235891 0.00076170 0.00000266 0.0004069 0.000151164 *** 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 25 -3716.40830072 -0.0000062665 0.000260 0.000260 0.000224 0.000001 *** Restarting incremental Fock matrix formation *** 26 -3716.42236880 -0.0140680813 0.000209 0.000936 0.002330 0.000020 27 -3716.42236198 0.0000068232 0.001114 0.001042 0.001681 0.000015 28 -3716.42236661 -0.0000046317 0.000449 0.000487 0.002153 0.000018 29 -3716.42236399 0.0000026184 0.000300 0.000401 0.000230 0.000002 30 -3716.42237087 -0.0000068714 0.000088 0.000223 0.000895 0.000008 31 -3716.42237003 0.0000008317 0.000090 0.000180 0.000189 0.000002 32 -3716.42237076 -0.0000007236 0.000024 0.000114 0.000353 0.000003 33 -3716.42237058 0.0000001789 0.000050 0.000094 0.000102 0.000001 34 -3716.42237065 -0.0000000730 0.000017 0.000062 0.000134 0.000001 35 -3716.42237073 -0.0000000772 0.000013 0.000023 0.000052 0.000000 36 -3716.42237058 0.0000001479 0.000005 0.000018 0.000042 0.000000 37 -3716.42237054 0.0000000387 0.000004 0.000010 0.000011 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 38 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) ... 565060 ( 0.0 sec) # of grid points (after weights+screening) ... 469701 ( 1.9 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.6 sec Reduced shell lists constructed in 2.7 sec Total number of grid points ... 469701 Total number of batches ... 7394 Average number of points per batch ... 63 Average number of grid points per atom ... 4120 Average number of shells per batch ... 220.96 (43.07%) Average number of basis functions per batch ... 481.15 (43.46%) Average number of large shells per batch ... 124.92 (56.53%) Average number of large basis fcns per batch ... 289.00 (60.06%) Maximum spatial batch extension ... 12.94, 10.73, 15.65 au Average spatial batch extension ... 0.09, 0.08, 0.09 au Final grid set up in 4.8 sec Final integration ... done ( 3.0 sec) Change in XC energy ... 0.000458323 Integrated number of electrons ... 450.001607199 Previous integrated no of electrons ... 450.006200662 Old exchange energy = -46.102460919 Eh New exchange energy = -46.101682839 Eh Exchange energy change after final integration = 0.000778080 Eh Total energy after final integration = -3716.421134156 Eh Final COS-X integration done in = 43.847 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3716.42113416 Eh -101128.96036 eV Components: Nuclear Repulsion : 9870.90819929 Eh 268601.06752 eV Electronic Energy : -13587.32933345 Eh -369730.02787 eV One Electron Energy: -24754.83510628 Eh -673613.30908 eV Two Electron Energy: 11167.50577283 Eh 303883.28121 eV CPCM Dielectric : -0.02743202 Eh -0.74646 eV Virial components: Potential Energy : -7410.89887829 Eh -201660.81072 eV Kinetic Energy : 3694.47774414 Eh 100531.85036 eV Virial Ratio : 2.00593951 DFT components: N(Alpha) : 226.000812641744 electrons N(Beta) : 224.000794557089 electrons N(Total) : 450.001607198833 electrons E(X) : -345.313164651857 Eh E(C) : -18.248782941944 Eh E(XC) : -363.561947593801 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.04938287 Charge-correction : -0.00054205 Eh -0.01475 eV Free-energy (cav+disp) : 0.01065099 Eh 0.28983 eV Corrected G(solv) : -3716.41102522 Eh -101128.68528 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.7325e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5846e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.9781e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.2046e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (010_Freq_O.gbw) **** **** DENSITY FILE WAS UPDATED (010_Freq_O.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (010_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 : 2.028526 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.028526 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.426090 -6950.4973 1 1.0000 -29.906036 -813.7846 2 1.0000 -25.823109 -702.6825 3 1.0000 -25.806314 -702.2255 4 1.0000 -25.804252 -702.1694 5 1.0000 -18.939494 -515.3698 6 1.0000 -14.185293 -386.0015 7 1.0000 -14.185247 -386.0002 8 1.0000 -14.185063 -385.9952 9 1.0000 -14.184987 -385.9931 10 1.0000 -10.090527 -274.5772 11 1.0000 -10.090416 -274.5742 12 1.0000 -10.090392 -274.5735 13 1.0000 -10.090280 -274.5705 14 1.0000 -10.089653 -274.5534 15 1.0000 -10.089600 -274.5520 16 1.0000 -10.089534 -274.5502 17 1.0000 -10.089477 -274.5486 18 1.0000 -10.074999 -274.1547 19 1.0000 -10.074890 -274.1517 20 1.0000 -10.074755 -274.1480 21 1.0000 -10.074715 -274.1469 22 1.0000 -10.058042 -273.6932 23 1.0000 -10.057978 -273.6915 24 1.0000 -10.057946 -273.6906 25 1.0000 -10.057945 -273.6906 26 1.0000 -10.057913 -273.6897 27 1.0000 -10.057852 -273.6881 28 1.0000 -10.057783 -273.6862 29 1.0000 -10.057684 -273.6835 30 1.0000 -10.056827 -273.6602 31 1.0000 -10.056722 -273.6573 32 1.0000 -10.056653 -273.6554 33 1.0000 -10.056626 -273.6547 34 1.0000 -10.054003 -273.5833 35 1.0000 -10.053887 -273.5802 36 1.0000 -10.053837 -273.5788 37 1.0000 -10.053823 -273.5784 38 1.0000 -10.050358 -273.4842 39 1.0000 -10.050302 -273.4826 40 1.0000 -10.050252 -273.4813 41 1.0000 -10.050223 -273.4805 42 1.0000 -10.049824 -273.4696 43 1.0000 -10.049788 -273.4686 44 1.0000 -10.049724 -273.4669 45 1.0000 -10.049686 -273.4659 46 1.0000 -10.037761 -273.1414 47 1.0000 -10.037691 -273.1395 48 1.0000 -10.037647 -273.1383 49 1.0000 -10.037409 -273.1318 50 1.0000 -10.037138 -273.1244 51 1.0000 -10.037075 -273.1227 52 1.0000 -10.036926 -273.1187 53 1.0000 -10.036833 -273.1161 54 1.0000 -10.032257 -272.9916 55 1.0000 -10.032176 -272.9894 56 1.0000 -10.031777 -272.9785 57 1.0000 -10.031594 -272.9735 58 1.0000 -10.031575 -272.9730 59 1.0000 -10.031486 -272.9706 60 1.0000 -10.031361 -272.9672 61 1.0000 -10.031174 -272.9621 62 1.0000 -10.031028 -272.9582 63 1.0000 -10.030976 -272.9567 64 1.0000 -10.030914 -272.9550 65 1.0000 -10.030754 -272.9507 66 1.0000 -3.447625 -93.8146 67 1.0000 -2.266371 -61.6711 68 1.0000 -2.225223 -60.5514 69 1.0000 -2.222228 -60.4699 70 1.0000 -0.953250 -25.9392 71 1.0000 -0.942767 -25.6540 72 1.0000 -0.942496 -25.6466 73 1.0000 -0.932408 -25.3721 74 1.0000 -0.876714 -23.8566 75 1.0000 -0.841490 -22.8981 76 1.0000 -0.836986 -22.7756 77 1.0000 -0.836711 -22.7681 78 1.0000 -0.834880 -22.7182 79 1.0000 -0.802002 -21.8236 80 1.0000 -0.785999 -21.3881 81 1.0000 -0.785712 -21.3803 82 1.0000 -0.771960 -21.0061 83 1.0000 -0.751269 -20.4431 84 1.0000 -0.751030 -20.4366 85 1.0000 -0.750813 -20.4307 86 1.0000 -0.749278 -20.3889 87 1.0000 -0.749156 -20.3856 88 1.0000 -0.748880 -20.3781 89 1.0000 -0.748640 -20.3715 90 1.0000 -0.743778 -20.2392 91 1.0000 -0.742750 -20.2112 92 1.0000 -0.734888 -19.9973 93 1.0000 -0.734861 -19.9966 94 1.0000 -0.717570 -19.5261 95 1.0000 -0.697651 -18.9840 96 1.0000 -0.666628 -18.1399 97 1.0000 -0.666488 -18.1361 98 1.0000 -0.666417 -18.1341 99 1.0000 -0.666190 -18.1280 100 1.0000 -0.660798 -17.9812 101 1.0000 -0.660458 -17.9720 102 1.0000 -0.655804 -17.8453 103 1.0000 -0.644713 -17.5435 104 1.0000 -0.644645 -17.5417 105 1.0000 -0.644451 -17.5364 106 1.0000 -0.644381 -17.5345 107 1.0000 -0.634712 -17.2714 108 1.0000 -0.625370 -17.0172 109 1.0000 -0.625212 -17.0129 110 1.0000 -0.578908 -15.7529 111 1.0000 -0.569278 -15.4909 112 1.0000 -0.567816 -15.4511 113 1.0000 -0.562582 -15.3086 114 1.0000 -0.562523 -15.3070 115 1.0000 -0.548392 -14.9225 116 1.0000 -0.548318 -14.9205 117 1.0000 -0.548259 -14.9189 118 1.0000 -0.548108 -14.9148 119 1.0000 -0.542803 -14.7704 120 1.0000 -0.536122 -14.5886 121 1.0000 -0.535989 -14.5850 122 1.0000 -0.532511 -14.4904 123 1.0000 -0.531666 -14.4674 124 1.0000 -0.520491 -14.1633 125 1.0000 -0.508662 -13.8414 126 1.0000 -0.508185 -13.8284 127 1.0000 -0.506434 -13.7808 128 1.0000 -0.493165 -13.4197 129 1.0000 -0.492735 -13.4080 130 1.0000 -0.477985 -13.0066 131 1.0000 -0.471101 -12.8193 132 1.0000 -0.469691 -12.7809 133 1.0000 -0.469424 -12.7737 134 1.0000 -0.468460 -12.7474 135 1.0000 -0.453917 -12.3517 136 1.0000 -0.453713 -12.3462 137 1.0000 -0.451197 -12.2777 138 1.0000 -0.437775 -11.9125 139 1.0000 -0.425807 -11.5868 140 1.0000 -0.420818 -11.4510 141 1.0000 -0.419990 -11.4285 142 1.0000 -0.415037 -11.2937 143 1.0000 -0.414111 -11.2685 144 1.0000 -0.413952 -11.2642 145 1.0000 -0.410979 -11.1833 146 1.0000 -0.408203 -11.1078 147 1.0000 -0.407586 -11.0910 148 1.0000 -0.407489 -11.0883 149 1.0000 -0.407096 -11.0776 150 1.0000 -0.406752 -11.0683 151 1.0000 -0.400930 -10.9099 152 1.0000 -0.399781 -10.8786 153 1.0000 -0.399378 -10.8676 154 1.0000 -0.395364 -10.7584 155 1.0000 -0.394769 -10.7422 156 1.0000 -0.392448 -10.6790 157 1.0000 -0.391289 -10.6475 158 1.0000 -0.390533 -10.6270 159 1.0000 -0.390474 -10.6253 160 1.0000 -0.389993 -10.6122 161 1.0000 -0.388830 -10.5806 162 1.0000 -0.388606 -10.5745 163 1.0000 -0.385641 -10.4938 164 1.0000 -0.385208 -10.4820 165 1.0000 -0.384646 -10.4667 166 1.0000 -0.384577 -10.4649 167 1.0000 -0.384452 -10.4615 168 1.0000 -0.384362 -10.4590 169 1.0000 -0.383360 -10.4318 170 1.0000 -0.382695 -10.4137 171 1.0000 -0.379484 -10.3263 172 1.0000 -0.378586 -10.3018 173 1.0000 -0.376461 -10.2440 174 1.0000 -0.376258 -10.2385 175 1.0000 -0.376047 -10.2328 176 1.0000 -0.371543 -10.1102 177 1.0000 -0.371481 -10.1085 178 1.0000 -0.370937 -10.0937 179 1.0000 -0.370389 -10.0788 180 1.0000 -0.368763 -10.0345 181 1.0000 -0.364162 -9.9094 182 1.0000 -0.363929 -9.9030 183 1.0000 -0.362638 -9.8679 184 1.0000 -0.361396 -9.8341 185 1.0000 -0.359095 -9.7715 186 1.0000 -0.357222 -9.7205 187 1.0000 -0.346268 -9.4224 188 1.0000 -0.343681 -9.3520 189 1.0000 -0.343610 -9.3501 190 1.0000 -0.343475 -9.3464 191 1.0000 -0.343440 -9.3455 192 1.0000 -0.331036 -9.0079 193 1.0000 -0.330604 -8.9962 194 1.0000 -0.330033 -8.9807 195 1.0000 -0.322087 -8.7644 196 1.0000 -0.322009 -8.7623 197 1.0000 -0.321592 -8.7510 198 1.0000 -0.320835 -8.7304 199 1.0000 -0.320608 -8.7242 200 1.0000 -0.320145 -8.7116 201 1.0000 -0.319887 -8.7046 202 1.0000 -0.317984 -8.6528 203 1.0000 -0.316991 -8.6258 204 1.0000 -0.316128 -8.6023 205 1.0000 -0.315844 -8.5945 206 1.0000 -0.305585 -8.3154 207 1.0000 -0.277709 -7.5568 208 1.0000 -0.276840 -7.5332 209 1.0000 -0.273192 -7.4339 210 1.0000 -0.258008 -7.0208 211 1.0000 -0.249634 -6.7929 212 1.0000 -0.248795 -6.7701 213 1.0000 -0.247502 -6.7349 214 1.0000 -0.233188 -6.3454 215 1.0000 -0.233087 -6.3426 216 1.0000 -0.232986 -6.3399 217 1.0000 -0.232891 -6.3373 218 1.0000 -0.231887 -6.3100 219 1.0000 -0.230353 -6.2682 220 1.0000 -0.230207 -6.2642 221 1.0000 -0.228478 -6.2172 222 1.0000 -0.219882 -5.9833 223 1.0000 -0.218050 -5.9334 224 1.0000 -0.205692 -5.5972 225 1.0000 -0.202683 -5.5153 226 0.0000 -0.106031 -2.8853 227 0.0000 -0.105950 -2.8830 228 0.0000 -0.099947 -2.7197 229 0.0000 -0.085516 -2.3270 230 0.0000 -0.053074 -1.4442 231 0.0000 -0.026029 -0.7083 232 0.0000 -0.024827 -0.6756 233 0.0000 -0.024758 -0.6737 234 0.0000 -0.023466 -0.6385 235 0.0000 -0.016642 -0.4528 236 0.0000 -0.016188 -0.4405 237 0.0000 -0.016025 -0.4361 238 0.0000 -0.015832 -0.4308 239 0.0000 0.017450 0.4748 240 0.0000 0.019083 0.5193 241 0.0000 0.034295 0.9332 242 0.0000 0.034696 0.9441 243 0.0000 0.051364 1.3977 244 0.0000 0.055641 1.5141 245 0.0000 0.058018 1.5787 246 0.0000 0.063163 1.7187 247 0.0000 0.064550 1.7565 248 0.0000 0.066789 1.8174 249 0.0000 0.068206 1.8560 250 0.0000 0.069263 1.8847 251 0.0000 0.070656 1.9227 252 0.0000 0.077936 2.1208 253 0.0000 0.080403 2.1879 254 0.0000 0.081047 2.2054 255 0.0000 0.082011 2.2316 256 0.0000 0.083651 2.2763 257 0.0000 0.083991 2.2855 258 0.0000 0.085929 2.3382 259 0.0000 0.087351 2.3769 260 0.0000 0.088570 2.4101 261 0.0000 0.089883 2.4458 262 0.0000 0.090830 2.4716 263 0.0000 0.092308 2.5118 264 0.0000 0.093393 2.5414 265 0.0000 0.096225 2.6184 266 0.0000 0.096618 2.6291 267 0.0000 0.098391 2.6773 268 0.0000 0.099560 2.7092 269 0.0000 0.100801 2.7429 270 0.0000 0.101402 2.7593 271 0.0000 0.101803 2.7702 272 0.0000 0.103310 2.8112 273 0.0000 0.104968 2.8563 274 0.0000 0.110738 3.0133 275 0.0000 0.115631 3.1465 276 0.0000 0.118947 3.2367 277 0.0000 0.119549 3.2531 278 0.0000 0.120262 3.2725 279 0.0000 0.124625 3.3912 280 0.0000 0.126979 3.4553 281 0.0000 0.128388 3.4936 282 0.0000 0.129928 3.5355 283 0.0000 0.131127 3.5681 284 0.0000 0.132982 3.6186 285 0.0000 0.135537 3.6882 286 0.0000 0.136547 3.7156 287 0.0000 0.139278 3.7899 288 0.0000 0.140837 3.8324 289 0.0000 0.145877 3.9695 290 0.0000 0.149703 4.0736 291 0.0000 0.150861 4.1051 292 0.0000 0.153257 4.1703 293 0.0000 0.153374 4.1735 294 0.0000 0.154561 4.2058 295 0.0000 0.158163 4.3038 296 0.0000 0.161452 4.3933 297 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0.0000 2.122254 57.7495 850 0.0000 2.123942 57.7954 851 0.0000 2.125493 57.8376 852 0.0000 2.138238 58.1844 853 0.0000 2.143370 58.3241 854 0.0000 2.145316 58.3770 855 0.0000 2.149525 58.4915 856 0.0000 2.158294 58.7302 857 0.0000 2.162612 58.8477 858 0.0000 2.167894 58.9914 859 0.0000 2.169815 59.0437 860 0.0000 2.175755 59.2053 861 0.0000 2.180448 59.3330 862 0.0000 2.182355 59.3849 863 0.0000 2.185981 59.4836 864 0.0000 2.189200 59.5712 865 0.0000 2.189861 59.5891 866 0.0000 2.190399 59.6038 867 0.0000 2.191450 59.6324 868 0.0000 2.196428 59.7678 869 0.0000 2.206479 60.0413 870 0.0000 2.212331 60.2006 871 0.0000 2.215738 60.2933 872 0.0000 2.216394 60.3111 873 0.0000 2.225221 60.5513 874 0.0000 2.231159 60.7129 875 0.0000 2.238754 60.9196 876 0.0000 2.240609 60.9701 877 0.0000 2.242195 61.0132 878 0.0000 2.252508 61.2939 879 0.0000 2.253554 61.3223 880 0.0000 2.267207 61.6938 881 0.0000 2.272997 61.8514 882 0.0000 2.274601 61.8951 883 0.0000 2.275858 61.9292 884 0.0000 2.276548 61.9480 885 0.0000 2.276695 61.9520 886 0.0000 2.283028 62.1243 887 0.0000 2.285406 62.1891 888 0.0000 2.286621 62.2221 889 0.0000 2.287703 62.2516 890 0.0000 2.290133 62.3177 891 0.0000 2.292055 62.3700 892 0.0000 2.293542 62.4104 893 0.0000 2.294564 62.4383 894 0.0000 2.299352 62.5685 895 0.0000 2.301497 62.6269 896 0.0000 2.302142 62.6445 897 0.0000 2.308485 62.8171 898 0.0000 2.311843 62.9084 899 0.0000 2.314882 62.9912 900 0.0000 2.320442 63.1424 901 0.0000 2.325367 63.2764 902 0.0000 2.330784 63.4239 903 0.0000 2.339821 63.6698 904 0.0000 2.341853 63.7251 905 0.0000 2.343450 63.7685 906 0.0000 2.348962 63.9185 907 0.0000 2.350395 63.9575 908 0.0000 2.353016 64.0288 909 0.0000 2.362593 64.2894 910 0.0000 2.363748 64.3209 911 0.0000 2.372380 64.5557 912 0.0000 2.383255 64.8517 913 0.0000 2.390138 65.0390 914 0.0000 2.399739 65.3002 915 0.0000 2.402821 65.3841 916 0.0000 2.416876 65.7665 917 0.0000 2.425524 66.0019 918 0.0000 2.434699 66.2515 919 0.0000 2.442069 66.4521 920 0.0000 2.444346 66.5140 921 0.0000 2.449402 66.6516 922 0.0000 2.451261 66.7022 923 0.0000 2.455881 66.8279 924 0.0000 2.459915 66.9377 925 0.0000 2.461410 66.9784 926 0.0000 2.495340 67.9017 927 0.0000 2.497017 67.9473 928 0.0000 2.504470 68.1501 929 0.0000 2.506820 68.2140 930 0.0000 2.520340 68.5819 931 0.0000 2.537588 69.0513 932 0.0000 2.539214 69.0955 933 0.0000 2.540138 69.1207 934 0.0000 2.540383 69.1273 935 0.0000 2.545228 69.2592 936 0.0000 2.546437 69.2921 937 0.0000 2.546705 69.2994 938 0.0000 2.551584 69.4321 939 0.0000 2.560458 69.6736 940 0.0000 2.574975 70.0686 941 0.0000 2.576971 70.1229 942 0.0000 2.579379 70.1885 943 0.0000 2.587957 70.4219 944 0.0000 2.592403 70.5429 945 0.0000 2.600905 70.7742 946 0.0000 2.606381 70.9232 947 0.0000 2.616618 71.2018 948 0.0000 2.624326 71.4115 949 0.0000 2.626808 71.4791 950 0.0000 2.633321 71.6563 951 0.0000 2.637165 71.7609 952 0.0000 2.646494 72.0148 953 0.0000 2.649914 72.1078 954 0.0000 2.654046 72.2203 955 0.0000 2.655260 72.2533 956 0.0000 2.661565 72.4249 957 0.0000 2.675416 72.8018 958 0.0000 2.677592 72.8610 959 0.0000 2.679240 72.9058 960 0.0000 2.680624 72.9435 961 0.0000 2.684858 73.0587 962 0.0000 2.727523 74.2197 963 0.0000 2.730211 74.2928 964 0.0000 2.743255 74.6478 965 0.0000 2.744639 74.6854 966 0.0000 2.755186 74.9724 967 0.0000 2.768290 75.3290 968 0.0000 2.768588 75.3371 969 0.0000 2.769475 75.3612 970 0.0000 2.770047 75.3768 971 0.0000 2.774510 75.4983 972 0.0000 2.777560 75.5813 973 0.0000 2.778337 75.6024 974 0.0000 2.790310 75.9282 975 0.0000 2.793295 76.0094 976 0.0000 2.794623 76.0456 977 0.0000 2.804225 76.3068 978 0.0000 2.807225 76.3885 979 0.0000 2.814879 76.5968 980 0.0000 2.815549 76.6150 981 0.0000 2.817358 76.6642 982 0.0000 2.818200 76.6871 983 0.0000 2.839375 77.2633 984 0.0000 2.840209 77.2860 985 0.0000 2.841739 77.3277 986 0.0000 2.854361 77.6711 987 0.0000 2.882396 78.4340 988 0.0000 2.893930 78.7478 989 0.0000 2.902091 78.9699 990 0.0000 2.907574 79.1191 991 0.0000 2.920070 79.4591 992 0.0000 2.941744 80.0489 993 0.0000 2.975867 80.9774 994 0.0000 2.991425 81.4008 995 0.0000 2.994317 81.4795 996 0.0000 3.029576 82.4389 997 0.0000 3.043051 82.8056 998 0.0000 3.072141 83.5972 999 0.0000 3.089421 84.0674 1000 0.0000 3.089536 84.0705 1001 0.0000 3.090514 84.0972 1002 0.0000 3.091075 84.1124 1003 0.0000 3.094091 84.1945 1004 0.0000 3.189234 86.7835 1005 0.0000 3.190607 86.8208 1006 0.0000 3.229984 87.8923 1007 0.0000 3.246380 88.3385 1008 0.0000 3.251136 88.4679 1009 0.0000 3.308277 90.0228 1010 0.0000 3.313459 90.1638 1011 0.0000 3.315370 90.2158 1012 0.0000 3.316968 90.2593 1013 0.0000 3.341156 90.9175 1014 0.0000 3.350081 91.1603 1015 0.0000 3.373360 91.7938 1016 0.0000 3.375301 91.8466 1017 0.0000 3.386267 92.1450 1018 0.0000 3.393464 92.3408 1019 0.0000 3.414075 92.9017 1020 0.0000 3.597553 97.8944 1021 0.0000 3.606844 98.1472 1022 0.0000 3.832781 104.2953 1023 0.0000 3.893987 105.9608 1024 0.0000 3.949303 107.4660 1025 0.0000 3.998893 108.8154 1026 0.0000 4.000335 108.8546 1027 0.0000 4.022392 109.4549 1028 0.0000 4.025591 109.5419 1029 0.0000 4.082806 111.0988 1030 0.0000 4.151202 112.9599 1031 0.0000 4.157296 113.1258 1032 0.0000 4.167755 113.4104 1033 0.0000 4.199883 114.2846 1034 0.0000 4.224264 114.9481 1035 0.0000 4.238023 115.3225 1036 0.0000 4.253363 115.7399 1037 0.0000 4.275601 116.3450 1038 0.0000 4.310045 117.2823 1039 0.0000 4.310741 117.3012 1040 0.0000 4.329204 117.8036 1041 0.0000 4.336799 118.0103 1042 0.0000 4.344622 118.2232 1043 0.0000 4.352074 118.4260 1044 0.0000 4.353687 118.4698 1045 0.0000 4.427919 120.4898 1046 0.0000 4.475281 121.7786 1047 0.0000 4.634116 126.1007 1048 0.0000 4.650972 126.5594 1049 0.0000 4.656766 126.7171 1050 0.0000 4.659653 126.7956 1051 0.0000 4.674220 127.1920 1052 0.0000 4.679273 127.3295 1053 0.0000 4.690069 127.6233 1054 0.0000 4.698007 127.8393 1055 0.0000 4.700679 127.9120 1056 0.0000 4.718073 128.3853 1057 0.0000 4.756679 129.4358 1058 0.0000 4.787495 130.2744 1059 0.0000 4.802592 130.6852 1060 0.0000 4.811067 130.9158 1061 0.0000 4.874487 132.6415 1062 0.0000 5.054828 137.5489 1063 0.0000 5.061245 137.7235 1064 0.0000 5.067163 137.8845 1065 0.0000 5.106672 138.9596 1066 0.0000 5.128918 139.5650 1067 0.0000 5.151908 140.1906 1068 0.0000 5.159211 140.3893 1069 0.0000 5.178627 140.9176 1070 0.0000 5.185312 141.0995 1071 0.0000 5.220407 142.0545 1072 0.0000 5.231500 142.3564 1073 0.0000 5.240201 142.5931 1074 0.0000 5.269099 143.3795 1075 0.0000 5.275773 143.5611 1076 0.0000 5.357405 145.7824 1077 0.0000 5.359724 145.8455 1078 0.0000 5.385130 146.5368 1079 0.0000 5.385599 146.5496 1080 0.0000 5.854523 159.3097 1081 0.0000 6.351459 172.8320 1082 0.0000 6.460863 175.8090 1083 0.0000 6.575464 178.9275 1084 0.0000 6.593069 179.4065 1085 0.0000 7.000417 190.4910 1086 0.0000 8.474028 230.5900 1087 0.0000 8.484665 230.8795 1088 0.0000 8.485882 230.9126 1089 0.0000 8.499730 231.2894 1090 0.0000 8.562697 233.0028 1091 0.0000 8.596723 233.9287 1092 0.0000 8.597375 233.9465 1093 0.0000 8.622314 234.6251 1094 0.0000 8.693295 236.5566 1095 0.0000 9.204388 250.4641 1096 0.0000 9.354652 254.5530 1097 0.0000 9.358030 254.6450 1098 0.0000 9.374902 255.1040 1099 0.0000 9.629056 262.0199 1100 0.0000 9.632602 262.1164 1101 0.0000 9.749015 265.2842 1102 0.0000 31.920604 868.6038 1103 0.0000 31.924463 868.7088 1104 0.0000 31.939151 869.1085 1105 0.0000 31.972742 870.0225 1106 0.0000 43.732757 1190.0288 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.141944 1.383972 1 O : -0.436522 0.684463 2 N : -0.330670 -0.016627 3 N : -0.330647 -0.016506 4 N : -0.329970 -0.016726 5 N : -0.331005 -0.016706 6 C : 0.241635 0.002995 7 C : 0.246171 0.004158 8 C : -0.078528 -0.010971 9 C : 0.243333 0.003093 10 C : 0.242606 0.004157 11 C : -0.082014 -0.010028 12 C : 0.242692 0.004148 13 C : 0.241303 0.003022 14 C : -0.077512 -0.010866 15 C : 0.244109 0.003067 16 C : 0.241042 0.004227 17 C : -0.086039 -0.010005 18 C : -0.119187 -0.000138 19 C : -0.120659 0.002419 20 C : -0.120727 0.002268 21 C : -0.117936 -0.000132 22 C : -0.117186 -0.000129 23 C : -0.120906 0.002377 24 C : -0.121581 0.002367 25 C : -0.118000 -0.000169 26 H : 0.097867 -0.000048 27 H : 0.098028 0.000002 28 H : 0.097545 0.000009 29 H : 0.098820 -0.000045 30 H : 0.097634 -0.000044 31 H : 0.098369 0.000001 32 H : 0.097189 0.000003 33 H : 0.098730 -0.000046 34 C : -0.121390 0.000808 35 C : -0.004746 -0.000220 36 C : -0.246392 0.000022 37 C : 0.065863 -0.000023 38 C : -0.249582 0.000025 39 C : -0.004244 -0.000234 40 C : -0.116734 0.001017 41 C : -0.005156 -0.000246 42 C : -0.007220 -0.000300 43 C : -0.248549 0.000042 44 C : 0.067430 -0.000025 45 C : -0.250772 0.000021 46 C : -0.127222 0.000807 47 C : -0.001606 -0.000228 48 C : -0.250876 0.000023 49 C : 0.064927 -0.000018 50 C : -0.239375 0.000019 51 C : -0.006248 -0.000217 52 C : -0.115696 0.001025 53 C : -0.005917 -0.000298 54 C : -0.250374 0.000042 55 C : 0.069486 -0.000022 56 C : -0.251034 0.000019 57 C : -0.005729 -0.000245 58 C : -0.237176 0.000250 59 C : -0.268689 0.000001 60 H : 0.066797 -0.000025 61 C : -0.226860 0.000029 62 H : 0.064100 -0.000026 63 C : -0.232216 0.000040 64 H : 0.064300 -0.000021 65 C : -0.269258 0.000001 66 H : 0.060424 -0.000020 67 C : -0.224151 0.000051 68 C : -0.227177 0.000029 69 H : 0.063334 -0.000027 70 C : -0.265819 0.000002 71 H : 0.066025 -0.000025 72 C : -0.234786 0.000225 73 C : -0.232484 0.000041 74 C : -0.264813 0.000001 75 H : 0.065830 -0.000022 76 C : -0.226589 0.000047 77 H : 0.062528 -0.000020 78 H : 0.126030 -0.000000 79 H : 0.140250 -0.000001 80 H : 0.133194 -0.000000 81 H : 0.138803 -0.000009 82 H : 0.124138 -0.000008 83 H : 0.139664 -0.000008 84 H : 0.124645 -0.000004 85 H : 0.137031 -0.000046 86 H : 0.137682 -0.000048 87 H : 0.124791 0.000000 88 H : 0.138210 -0.000001 89 H : 0.133284 -0.000001 90 H : 0.134765 0.000005 91 H : 0.137437 0.000005 92 H : 0.125775 0.000001 93 H : 0.141679 0.000034 94 H : 0.124077 0.000034 95 H : 0.142279 0.000086 96 H : 0.124470 0.000000 97 H : 0.133619 -0.000001 98 H : 0.137929 -0.000001 99 H : 0.139614 -0.000010 100 H : 0.139950 -0.000007 101 H : 0.124440 -0.000008 102 H : 0.135236 -0.000040 103 H : 0.125065 -0.000004 104 H : 0.138897 -0.000046 105 H : 0.142655 0.000078 106 H : 0.142769 0.000062 107 H : 0.125118 0.000038 108 H : 0.135103 0.000006 109 H : 0.135998 0.000006 110 H : 0.125976 0.000001 111 H : 0.124417 0.000000 112 H : 0.135711 -0.000001 113 H : 0.137209 -0.000001 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.726714 s : 6.726714 pz : 4.172623 p : 12.656261 px : 4.242489 py : 4.241149 dz2 : 0.911572 d : 6.458482 dxz : 1.393376 dyz : 1.393417 dx2y2 : 0.821333 dxy : 1.938784 f0 : 0.003330 f : 0.016407 f+1 : 0.003746 f-1 : 0.003756 f+2 : 0.001346 f-2 : 0.000058 f+3 : 0.002083 f-3 : 0.002087 g0 : 0.000084 g : 0.000192 g+1 : 0.000038 g-1 : 0.000038 g+2 : 0.000004 g-2 : 0.000006 g+3 : 0.000003 g-3 : 0.000003 g+4 : 0.000011 g-4 : 0.000004 1 O s : 3.891070 s : 3.891070 pz : 1.355358 p : 4.522471 px : 1.583559 py : 1.583553 dz2 : 0.008195 d : 0.021198 dxz : 0.006055 dyz : 0.006051 dx2y2 : 0.000365 dxy : 0.000532 f0 : 0.000687 f : 0.001783 f+1 : 0.000507 f-1 : 0.000507 f+2 : 0.000025 f-2 : 0.000055 f+3 : 0.000001 f-3 : 0.000001 2 N s : 3.623135 s : 3.623135 pz : 1.380008 p : 3.638806 px : 1.120810 py : 1.137989 dz2 : 0.006438 d : 0.064503 dxz : 0.011709 dyz : 0.012575 dx2y2 : 0.016011 dxy : 0.017769 f0 : 0.000737 f : 0.004225 f+1 : 0.000514 f-1 : 0.000621 f+2 : 0.000212 f-2 : 0.000646 f+3 : 0.000607 f-3 : 0.000888 3 N s : 3.619831 s : 3.619831 pz : 1.381012 p : 3.641964 px : 1.136459 py : 1.124492 dz2 : 0.006360 d : 0.064625 dxz : 0.012634 dyz : 0.011799 dx2y2 : 0.016039 dxy : 0.017794 f0 : 0.000744 f : 0.004227 f+1 : 0.000619 f-1 : 0.000515 f+2 : 0.000208 f-2 : 0.000644 f+3 : 0.000892 f-3 : 0.000607 4 N s : 3.622242 s : 3.622242 pz : 1.376548 p : 3.639012 px : 1.123333 py : 1.139131 dz2 : 0.006599 d : 0.064489 dxz : 0.011647 dyz : 0.012456 dx2y2 : 0.016024 dxy : 0.017763 f0 : 0.000732 f : 0.004228 f+1 : 0.000514 f-1 : 0.000626 f+2 : 0.000217 f-2 : 0.000648 f+3 : 0.000607 f-3 : 0.000884 5 N s : 3.619289 s : 3.619289 pz : 1.377319 p : 3.642829 px : 1.139135 py : 1.126375 dz2 : 0.006653 d : 0.064656 dxz : 0.012421 dyz : 0.011773 dx2y2 : 0.016036 dxy : 0.017773 f0 : 0.000726 f : 0.004231 f+1 : 0.000632 f-1 : 0.000515 f+2 : 0.000223 f-2 : 0.000647 f+3 : 0.000882 f-3 : 0.000607 6 C s : 2.994221 s : 2.994221 pz : 0.966592 p : 2.701972 px : 0.850311 py : 0.885069 dz2 : 0.004618 d : 0.062171 dxz : 0.009420 dyz : 0.010101 dx2y2 : 0.017596 dxy : 0.020437 7 C s : 2.991197 s : 2.991197 pz : 0.971724 p : 2.700662 px : 0.845359 py : 0.883579 dz2 : 0.004481 d : 0.061970 dxz : 0.009225 dyz : 0.010511 dx2y2 : 0.017314 dxy : 0.020439 8 C s : 3.168705 s : 3.168705 pz : 0.974788 p : 2.867636 px : 0.946805 py : 0.946043 dz2 : 0.003783 d : 0.042187 dxz : 0.006734 dyz : 0.006753 dx2y2 : 0.013929 dxy : 0.010989 9 C s : 2.993740 s : 2.993740 pz : 0.967538 p : 2.700788 px : 0.883970 py : 0.849280 dz2 : 0.004680 d : 0.062138 dxz : 0.010100 dyz : 0.009456 dx2y2 : 0.017554 dxy : 0.020349 10 C s : 2.991379 s : 2.991379 pz : 0.969863 p : 2.703997 px : 0.885430 py : 0.848704 dz2 : 0.004590 d : 0.062019 dxz : 0.010449 dyz : 0.009325 dx2y2 : 0.017264 dxy : 0.020391 11 C s : 3.189130 s : 3.189130 pz : 0.976401 p : 2.850729 px : 0.938123 py : 0.936206 dz2 : 0.003601 d : 0.042155 dxz : 0.006605 dyz : 0.006679 dx2y2 : 0.014026 dxy : 0.011245 12 C s : 2.992636 s : 2.992636 pz : 0.972221 p : 2.702727 px : 0.846025 py : 0.884481 dz2 : 0.004567 d : 0.061945 dxz : 0.009234 dyz : 0.010524 dx2y2 : 0.017263 dxy : 0.020357 13 C s : 2.994776 s : 2.994776 pz : 0.966003 p : 2.701810 px : 0.850464 py : 0.885343 dz2 : 0.004687 d : 0.062110 dxz : 0.009464 dyz : 0.010033 dx2y2 : 0.017549 dxy : 0.020379 14 C s : 3.169219 s : 3.169219 pz : 0.975342 p : 2.866145 px : 0.944608 py : 0.946195 dz2 : 0.003723 d : 0.042148 dxz : 0.006744 dyz : 0.006658 dx2y2 : 0.013971 dxy : 0.011052 15 C s : 2.993596 s : 2.993596 pz : 0.969969 p : 2.700203 px : 0.882020 py : 0.848214 dz2 : 0.004554 d : 0.062092 dxz : 0.010206 dyz : 0.009312 dx2y2 : 0.017586 dxy : 0.020434 16 C s : 2.992583 s : 2.992583 pz : 0.968722 p : 2.704337 px : 0.886542 py : 0.849072 dz2 : 0.004496 d : 0.062038 dxz : 0.010427 dyz : 0.009278 dx2y2 : 0.017362 dxy : 0.020475 17 C s : 3.189047 s : 3.189047 pz : 0.976871 p : 2.854828 px : 0.939786 py : 0.938171 dz2 : 0.003604 d : 0.042165 dxz : 0.006649 dyz : 0.006673 dx2y2 : 0.014031 dxy : 0.011207 18 C s : 3.332348 s : 3.332348 pz : 0.991833 p : 2.750030 px : 0.901629 py : 0.856568 dz2 : 0.003982 d : 0.036809 dxz : 0.004443 dyz : 0.005709 dx2y2 : 0.010182 dxy : 0.012492 19 C s : 3.335424 s : 3.335424 pz : 0.992838 p : 2.748369 px : 0.898247 py : 0.857284 dz2 : 0.004109 d : 0.036865 dxz : 0.004335 dyz : 0.005594 dx2y2 : 0.010186 dxy : 0.012642 20 C s : 3.336010 s : 3.336010 pz : 0.991116 p : 2.747858 px : 0.857481 py : 0.899260 dz2 : 0.004112 d : 0.036859 dxz : 0.005609 dyz : 0.004411 dx2y2 : 0.010169 dxy : 0.012557 21 C s : 3.332824 s : 3.332824 pz : 0.991812 p : 2.748304 px : 0.855576 py : 0.900916 dz2 : 0.004059 d : 0.036808 dxz : 0.005642 dyz : 0.004473 dx2y2 : 0.010171 dxy : 0.012463 22 C s : 3.332328 s : 3.332328 pz : 0.991286 p : 2.748069 px : 0.902801 py : 0.853982 dz2 : 0.003933 d : 0.036789 dxz : 0.004500 dyz : 0.005752 dx2y2 : 0.010183 dxy : 0.012421 23 C s : 3.336058 s : 3.336058 pz : 0.994819 p : 2.747997 px : 0.897219 py : 0.855958 dz2 : 0.004156 d : 0.036851 dxz : 0.004319 dyz : 0.005548 dx2y2 : 0.010164 dxy : 0.012663 24 C s : 3.336087 s : 3.336087 pz : 0.991205 p : 2.748643 px : 0.856216 py : 0.901223 dz2 : 0.003977 d : 0.036850 dxz : 0.005712 dyz : 0.004360 dx2y2 : 0.010209 dxy : 0.012592 25 C s : 3.333043 s : 3.333043 pz : 0.995147 p : 2.748159 px : 0.854283 py : 0.898729 dz2 : 0.004040 d : 0.036798 dxz : 0.005616 dyz : 0.004334 dx2y2 : 0.010205 dxy : 0.012603 26 H s : 0.902133 s : 0.902133 27 H s : 0.901972 s : 0.901972 28 H s : 0.902455 s : 0.902455 29 H s : 0.901180 s : 0.901180 30 H s : 0.902366 s : 0.902366 31 H s : 0.901631 s : 0.901631 32 H s : 0.902811 s : 0.902811 33 H s : 0.901270 s : 0.901270 34 C s : 3.119616 s : 3.119616 pz : 0.966626 p : 2.961639 px : 0.996946 py : 0.998068 dz2 : 0.010513 d : 0.040135 dxz : 0.009556 dyz : 0.009458 dx2y2 : 0.004801 dxy : 0.005807 35 C s : 3.048520 s : 3.048520 pz : 1.021890 p : 2.913175 px : 0.949123 py : 0.942163 dz2 : 0.010529 d : 0.043051 dxz : 0.010140 dyz : 0.009906 dx2y2 : 0.007322 dxy : 0.005155 36 C s : 3.376311 s : 3.376311 pz : 0.892148 p : 2.835208 px : 0.969182 py : 0.973878 dz2 : 0.007934 d : 0.034872 dxz : 0.009256 dyz : 0.008825 dx2y2 : 0.004085 dxy : 0.004772 37 C s : 2.994271 s : 2.994271 pz : 0.957060 p : 2.895993 px : 0.968869 py : 0.970064 dz2 : 0.010495 d : 0.043873 dxz : 0.010511 dyz : 0.010545 dx2y2 : 0.006591 dxy : 0.005731 38 C s : 3.383463 s : 3.383463 pz : 0.822787 p : 2.831268 px : 1.012084 py : 0.996397 dz2 : 0.010887 d : 0.034851 dxz : 0.006183 dyz : 0.006476 dx2y2 : 0.005992 dxy : 0.005314 39 C s : 3.041941 s : 3.041941 pz : 1.036430 p : 2.919141 px : 0.943109 py : 0.939601 dz2 : 0.011218 d : 0.043162 dxz : 0.009740 dyz : 0.009650 dx2y2 : 0.007243 dxy : 0.005311 40 C s : 3.117095 s : 3.117095 pz : 0.962609 p : 2.959545 px : 0.999176 py : 0.997760 dz2 : 0.010515 d : 0.040093 dxz : 0.009452 dyz : 0.009491 dx2y2 : 0.004829 dxy : 0.005807 41 C s : 3.043411 s : 3.043411 pz : 1.034552 p : 2.918594 px : 0.939462 py : 0.944580 dz2 : 0.011216 d : 0.043152 dxz : 0.009636 dyz : 0.009735 dx2y2 : 0.007236 dxy : 0.005329 42 C s : 3.049080 s : 3.049080 pz : 1.018363 p : 2.915100 px : 0.944432 py : 0.952304 dz2 : 0.010497 d : 0.043040 dxz : 0.009926 dyz : 0.010119 dx2y2 : 0.007334 dxy : 0.005164 43 C s : 3.377190 s : 3.377190 pz : 0.896221 p : 2.836490 px : 0.972816 py : 0.967452 dz2 : 0.007915 d : 0.034869 dxz : 0.008878 dyz : 0.009277 dx2y2 : 0.004002 dxy : 0.004798 44 C s : 2.994137 s : 2.994137 pz : 0.956055 p : 2.894561 px : 0.969914 py : 0.968592 dz2 : 0.010503 d : 0.043872 dxz : 0.010556 dyz : 0.010470 dx2y2 : 0.006596 dxy : 0.005746 45 C s : 3.382402 s : 3.382402 pz : 0.823086 p : 2.833513 px : 0.996427 py : 1.014001 dz2 : 0.010978 d : 0.034857 dxz : 0.006433 dyz : 0.006060 dx2y2 : 0.006036 dxy : 0.005350 46 C s : 3.120711 s : 3.120711 pz : 0.967974 p : 2.966367 px : 1.001112 py : 0.997281 dz2 : 0.010498 d : 0.040143 dxz : 0.009488 dyz : 0.009650 dx2y2 : 0.004743 dxy : 0.005763 47 C s : 3.042741 s : 3.042741 pz : 1.035899 p : 2.915781 px : 0.942211 py : 0.937670 dz2 : 0.011244 d : 0.043084 dxz : 0.009521 dyz : 0.009886 dx2y2 : 0.007162 dxy : 0.005271 48 C s : 3.381060 s : 3.381060 pz : 0.824532 p : 2.834927 px : 1.014401 py : 0.995994 dz2 : 0.010860 d : 0.034888 dxz : 0.006106 dyz : 0.006702 dx2y2 : 0.005955 dxy : 0.005265 49 C s : 2.991826 s : 2.991826 pz : 0.964123 p : 2.899347 px : 0.964666 py : 0.970559 dz2 : 0.010729 d : 0.043900 dxz : 0.010002 dyz : 0.010791 dx2y2 : 0.006821 dxy : 0.005557 50 C s : 3.382631 s : 3.382631 pz : 0.878488 p : 2.821898 px : 0.977857 py : 0.965553 dz2 : 0.007955 d : 0.034847 dxz : 0.008711 dyz : 0.009281 dx2y2 : 0.004141 dxy : 0.004759 51 C s : 3.045763 s : 3.045763 pz : 1.026348 p : 2.917340 px : 0.948380 py : 0.942612 dz2 : 0.010567 d : 0.043145 dxz : 0.009863 dyz : 0.010210 dx2y2 : 0.007359 dxy : 0.005147 52 C s : 3.117716 s : 3.117716 pz : 0.962289 p : 2.957865 px : 0.998763 py : 0.996814 dz2 : 0.010554 d : 0.040114 dxz : 0.009479 dyz : 0.009479 dx2y2 : 0.004833 dxy : 0.005770 53 C s : 3.049153 s : 3.049153 pz : 1.016200 p : 2.913700 px : 0.949019 py : 0.948482 dz2 : 0.010499 d : 0.043064 dxz : 0.010043 dyz : 0.010082 dx2y2 : 0.007305 dxy : 0.005135 54 C s : 3.374582 s : 3.374582 pz : 0.901756 p : 2.840895 px : 0.971215 py : 0.967924 dz2 : 0.007950 d : 0.034897 dxz : 0.009091 dyz : 0.009184 dx2y2 : 0.003867 dxy : 0.004806 55 C s : 2.995322 s : 2.995322 pz : 0.954411 p : 2.891306 px : 0.967868 py : 0.969027 dz2 : 0.010524 d : 0.043886 dxz : 0.010493 dyz : 0.010596 dx2y2 : 0.006537 dxy : 0.005736 56 C s : 3.382679 s : 3.382679 pz : 0.821602 p : 2.833514 px : 1.007928 py : 1.003985 dz2 : 0.011194 d : 0.034840 dxz : 0.006125 dyz : 0.006118 dx2y2 : 0.006050 dxy : 0.005354 57 C s : 3.043273 s : 3.043273 pz : 1.033268 p : 2.919300 px : 0.943134 py : 0.942898 dz2 : 0.011238 d : 0.043156 dxz : 0.009701 dyz : 0.009726 dx2y2 : 0.007199 dxy : 0.005292 58 C s : 3.013233 s : 3.013233 pz : 1.044092 p : 3.193905 px : 1.074902 py : 1.074911 dz2 : 0.009085 d : 0.030038 dxz : 0.004084 dyz : 0.004145 dx2y2 : 0.010244 dxy : 0.002479 59 C s : 3.069958 s : 3.069958 pz : 1.074387 p : 3.168843 px : 1.048194 py : 1.046262 dz2 : 0.002361 d : 0.029888 dxz : 0.007069 dyz : 0.008863 dx2y2 : 0.004007 dxy : 0.007589 60 H s : 0.933203 s : 0.933203 61 C s : 3.006065 s : 3.006065 pz : 1.022022 p : 3.190770 px : 1.084629 py : 1.084119 dz2 : 0.007083 d : 0.030025 dxz : 0.006236 dyz : 0.006458 dx2y2 : 0.006752 dxy : 0.003496 62 H s : 0.935900 s : 0.935900 63 C s : 3.009260 s : 3.009260 pz : 1.044484 p : 3.192895 px : 1.074657 py : 1.073754 dz2 : 0.008824 d : 0.030061 dxz : 0.004325 dyz : 0.004487 dx2y2 : 0.010153 dxy : 0.002272 64 H s : 0.935700 s : 0.935700 65 C s : 3.070750 s : 3.070750 pz : 1.070245 p : 3.168610 px : 1.055771 py : 1.042594 dz2 : 0.006644 d : 0.029898 dxz : 0.001863 dyz : 0.008212 dx2y2 : 0.007311 dxy : 0.005868 66 H s : 0.939576 s : 0.939576 67 C s : 3.002399 s : 3.002399 pz : 1.023315 p : 3.191729 px : 1.084698 py : 1.083717 dz2 : 0.007127 d : 0.030022 dxz : 0.006408 dyz : 0.006102 dx2y2 : 0.007294 dxy : 0.003091 68 C s : 3.005574 s : 3.005574 pz : 1.022996 p : 3.191586 px : 1.085530 py : 1.083060 dz2 : 0.007067 d : 0.030017 dxz : 0.005859 dyz : 0.006797 dx2y2 : 0.006967 dxy : 0.003326 69 H s : 0.936666 s : 0.936666 70 C s : 3.068589 s : 3.068589 pz : 1.071923 p : 3.167323 px : 1.044939 py : 1.050460 dz2 : 0.002773 d : 0.029907 dxz : 0.009034 dyz : 0.006317 dx2y2 : 0.004359 dxy : 0.007423 71 H s : 0.933975 s : 0.933975 72 C s : 3.011313 s : 3.011313 pz : 1.043493 p : 3.193422 px : 1.076769 py : 1.073161 dz2 : 0.008931 d : 0.030050 dxz : 0.004195 dyz : 0.004316 dx2y2 : 0.010204 dxy : 0.002404 73 C s : 3.010573 s : 3.010573 pz : 1.044440 p : 3.191840 px : 1.072271 py : 1.075129 dz2 : 0.008867 d : 0.030071 dxz : 0.004370 dyz : 0.004315 dx2y2 : 0.010186 dxy : 0.002332 74 C s : 3.067967 s : 3.067967 pz : 1.072651 p : 3.166946 px : 1.049206 py : 1.045089 dz2 : 0.002865 d : 0.029899 dxz : 0.006210 dyz : 0.008970 dx2y2 : 0.004443 dxy : 0.007412 75 H s : 0.934170 s : 0.934170 76 C s : 3.004575 s : 3.004575 pz : 1.023119 p : 3.192000 px : 1.083111 py : 1.085770 dz2 : 0.007087 d : 0.030015 dxz : 0.006755 dyz : 0.005838 dx2y2 : 0.007157 dxy : 0.003178 77 H s : 0.937472 s : 0.937472 78 H s : 0.873970 s : 0.873970 79 H s : 0.859750 s : 0.859750 80 H s : 0.866806 s : 0.866806 81 H s : 0.861197 s : 0.861197 82 H s : 0.875862 s : 0.875862 83 H s : 0.860336 s : 0.860336 84 H s : 0.875355 s : 0.875355 85 H s : 0.862969 s : 0.862969 86 H s : 0.862318 s : 0.862318 87 H s : 0.875209 s : 0.875209 88 H s : 0.861790 s : 0.861790 89 H s : 0.866716 s : 0.866716 90 H s : 0.865235 s : 0.865235 91 H s : 0.862563 s : 0.862563 92 H s : 0.874225 s : 0.874225 93 H s : 0.858321 s : 0.858321 94 H s : 0.875923 s : 0.875923 95 H s : 0.857721 s : 0.857721 96 H s : 0.875530 s : 0.875530 97 H s : 0.866381 s : 0.866381 98 H s : 0.862071 s : 0.862071 99 H s : 0.860386 s : 0.860386 100 H s : 0.860050 s : 0.860050 101 H s : 0.875560 s : 0.875560 102 H s : 0.864764 s : 0.864764 103 H s : 0.874935 s : 0.874935 104 H s : 0.861103 s : 0.861103 105 H s : 0.857345 s : 0.857345 106 H s : 0.857231 s : 0.857231 107 H s : 0.874882 s : 0.874882 108 H s : 0.864897 s : 0.864897 109 H s : 0.864002 s : 0.864002 110 H s : 0.874024 s : 0.874024 111 H s : 0.875583 s : 0.875583 112 H s : 0.864289 s : 0.864289 113 H s : 0.862791 s : 0.862791 SPIN 0 Fes : 0.022544 s : 0.022544 pz : -0.003028 p : -0.018167 px : -0.007662 py : -0.007478 dz2 : 0.067694 d : 1.378234 dxz : 0.612992 dyz : 0.613893 dx2y2 : 0.079423 dxy : 0.004232 f0 : -0.000084 f : 0.001370 f+1 : 0.000636 f-1 : 0.000634 f+2 : 0.000001 f-2 : 0.000004 f+3 : 0.000089 f-3 : 0.000090 g0 : -0.000006 g : -0.000008 g+1 : -0.000001 g-1 : -0.000001 g+2 : -0.000008 g-2 : 0.000005 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.015377 s : 0.015377 pz : -0.027492 p : 0.670413 px : 0.348979 py : 0.348926 dz2 : 0.000012 d : -0.001150 dxz : -0.000575 dyz : -0.000570 dx2y2 : 0.000013 dxy : -0.000031 f0 : -0.000088 f : -0.000177 f+1 : -0.000044 f-1 : -0.000044 f+2 : 0.000001 f-2 : -0.000002 f+3 : 0.000000 f-3 : 0.000000 2 N s : -0.000511 s : -0.000511 pz : -0.007240 p : -0.016462 px : -0.008594 py : -0.000628 dz2 : -0.000042 d : 0.000306 dxz : 0.000474 dyz : 0.000019 dx2y2 : 0.000247 dxy : -0.000392 f0 : 0.000010 f : 0.000040 f+1 : -0.000002 f-1 : 0.000002 f+2 : 0.000024 f-2 : -0.000000 f+3 : 0.000008 f-3 : -0.000002 3 N s : -0.000587 s : -0.000587 pz : -0.006895 p : -0.016229 px : -0.000570 py : -0.008763 dz2 : -0.000053 d : 0.000270 dxz : 0.000021 dyz : 0.000467 dx2y2 : 0.000233 dxy : -0.000397 f0 : 0.000010 f : 0.000040 f+1 : 0.000002 f-1 : -0.000002 f+2 : 0.000024 f-2 : -0.000000 f+3 : -0.000002 f-3 : 0.000008 4 N s : -0.000530 s : -0.000530 pz : -0.007428 p : -0.016535 px : -0.008466 py : -0.000640 dz2 : -0.000044 d : 0.000299 dxz : 0.000466 dyz : 0.000015 dx2y2 : 0.000252 dxy : -0.000390 f0 : 0.000010 f : 0.000040 f+1 : -0.000002 f-1 : 0.000002 f+2 : 0.000023 f-2 : -0.000000 f+3 : 0.000008 f-3 : -0.000002 5 N s : -0.000679 s : -0.000679 pz : -0.007078 p : -0.016342 px : -0.000614 py : -0.008650 dz2 : -0.000051 d : 0.000275 dxz : 0.000018 dyz : 0.000462 dx2y2 : 0.000241 dxy : -0.000395 f0 : 0.000010 f : 0.000040 f+1 : 0.000002 f-1 : -0.000002 f+2 : 0.000023 f-2 : -0.000000 f+3 : -0.000002 f-3 : 0.000008 6 C s : 0.000224 s : 0.000224 pz : 0.001389 p : 0.002901 px : 0.000056 py : 0.001457 dz2 : -0.000016 d : -0.000130 dxz : 0.000018 dyz : -0.000123 dx2y2 : 0.000000 dxy : -0.000009 7 C s : 0.000610 s : 0.000610 pz : 0.003487 p : 0.003686 px : 0.000102 py : 0.000097 dz2 : -0.000019 d : -0.000138 dxz : -0.000006 dyz : -0.000074 dx2y2 : -0.000040 dxy : 0.000001 8 C s : -0.001227 s : -0.001227 pz : -0.008305 p : -0.009759 px : -0.000721 py : -0.000732 dz2 : 0.000017 d : 0.000014 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000004 dxy : 0.000003 9 C s : 0.000241 s : 0.000241 pz : 0.001385 p : 0.002981 px : 0.001524 py : 0.000072 dz2 : -0.000018 d : -0.000130 dxz : -0.000124 dyz : 0.000019 dx2y2 : 0.000002 dxy : -0.000009 10 C s : 0.000609 s : 0.000609 pz : 0.003414 p : 0.003687 px : 0.000132 py : 0.000140 dz2 : -0.000021 d : -0.000138 dxz : -0.000070 dyz : -0.000005 dx2y2 : -0.000044 dxy : 0.000001 11 C s : -0.001751 s : -0.001751 pz : -0.006877 p : -0.008302 px : -0.000717 py : -0.000708 dz2 : 0.000016 d : 0.000025 dxz : 0.000015 dyz : 0.000014 dx2y2 : -0.000020 dxy : -0.000000 12 C s : 0.000609 s : 0.000609 pz : 0.003498 p : 0.003677 px : 0.000075 py : 0.000104 dz2 : -0.000020 d : -0.000138 dxz : -0.000007 dyz : -0.000073 dx2y2 : -0.000039 dxy : 0.000001 13 C s : 0.000244 s : 0.000244 pz : 0.001419 p : 0.002908 px : 0.000006 py : 0.001483 dz2 : -0.000016 d : -0.000130 dxz : 0.000014 dyz : -0.000123 dx2y2 : 0.000003 dxy : -0.000008 14 C s : -0.001218 s : -0.001218 pz : -0.008276 p : -0.009662 px : -0.000609 py : -0.000776 dz2 : 0.000017 d : 0.000014 dxz : -0.000002 dyz : -0.000001 dx2y2 : -0.000004 dxy : 0.000003 15 C s : 0.000232 s : 0.000232 pz : 0.001384 p : 0.002962 px : 0.001448 py : 0.000130 dz2 : -0.000015 d : -0.000128 dxz : -0.000125 dyz : 0.000022 dx2y2 : -0.000001 dxy : -0.000009 16 C s : 0.000612 s : 0.000612 pz : 0.003433 p : 0.003753 px : 0.000132 py : 0.000189 dz2 : -0.000020 d : -0.000137 dxz : -0.000072 dyz : -0.000003 dx2y2 : -0.000044 dxy : 0.000001 17 C s : -0.001764 s : -0.001764 pz : -0.006833 p : -0.008267 px : -0.000726 py : -0.000708 dz2 : 0.000016 d : 0.000026 dxz : 0.000015 dyz : 0.000014 dx2y2 : -0.000019 dxy : -0.000000 18 C s : -0.000070 s : -0.000070 pz : 0.000499 p : -0.000101 px : -0.000752 py : 0.000152 dz2 : 0.000008 d : 0.000033 dxz : 0.000013 dyz : 0.000018 dx2y2 : -0.000002 dxy : -0.000004 19 C s : 0.000364 s : 0.000364 pz : 0.002434 p : 0.002035 px : -0.000362 py : -0.000037 dz2 : -0.000008 d : 0.000019 dxz : -0.000001 dyz : 0.000002 dx2y2 : 0.000017 dxy : 0.000009 20 C s : 0.000338 s : 0.000338 pz : 0.002275 p : 0.001911 px : -0.000046 py : -0.000317 dz2 : -0.000008 d : 0.000019 dxz : 0.000002 dyz : -0.000001 dx2y2 : 0.000017 dxy : 0.000009 21 C s : -0.000070 s : -0.000070 pz : 0.000446 p : -0.000094 px : 0.000165 py : -0.000705 dz2 : 0.000009 d : 0.000032 dxz : 0.000017 dyz : 0.000012 dx2y2 : -0.000002 dxy : -0.000004 22 C s : -0.000065 s : -0.000065 pz : 0.000523 p : -0.000096 px : -0.000777 py : 0.000158 dz2 : 0.000008 d : 0.000033 dxz : 0.000013 dyz : 0.000018 dx2y2 : -0.000002 dxy : -0.000004 23 C s : 0.000355 s : 0.000355 pz : 0.002457 p : 0.002004 px : -0.000414 py : -0.000040 dz2 : -0.000008 d : 0.000019 dxz : -0.000001 dyz : 0.000002 dx2y2 : 0.000017 dxy : 0.000009 24 C s : 0.000351 s : 0.000351 pz : 0.002288 p : 0.001998 px : -0.000047 py : -0.000243 dz2 : -0.000008 d : 0.000019 dxz : 0.000003 dyz : -0.000001 dx2y2 : 0.000017 dxy : 0.000008 25 C s : -0.000072 s : -0.000072 pz : 0.000391 p : -0.000130 px : 0.000141 py : -0.000662 dz2 : 0.000009 d : 0.000033 dxz : 0.000018 dyz : 0.000011 dx2y2 : -0.000001 dxy : -0.000004 26 H s : -0.000048 s : -0.000048 27 H s : 0.000002 s : 0.000002 28 H s : 0.000009 s : 0.000009 29 H s : -0.000045 s : -0.000045 30 H s : -0.000044 s : -0.000044 31 H s : 0.000001 s : 0.000001 32 H s : 0.000003 s : 0.000003 33 H s : -0.000046 s : -0.000046 34 C s : 0.000316 s : 0.000316 pz : 0.000010 p : 0.000542 px : 0.000259 py : 0.000273 dz2 : -0.000010 d : -0.000051 dxz : -0.000019 dyz : -0.000020 dx2y2 : -0.000000 dxy : -0.000002 35 C s : -0.000042 s : -0.000042 pz : -0.000059 p : -0.000178 px : -0.000073 py : -0.000046 dz2 : 0.000001 d : -0.000000 dxz : -0.000001 dyz : -0.000001 dx2y2 : 0.000000 dxy : -0.000000 36 C s : 0.000006 s : 0.000006 pz : 0.000006 p : 0.000018 px : 0.000005 py : 0.000006 dz2 : -0.000000 d : -0.000002 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 37 C s : -0.000004 s : -0.000004 pz : -0.000001 p : -0.000019 px : -0.000008 py : -0.000010 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 38 C s : 0.000008 s : 0.000008 pz : -0.000000 p : 0.000019 px : 0.000012 py : 0.000008 dz2 : -0.000000 d : -0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 39 C s : -0.000054 s : -0.000054 pz : -0.000107 p : -0.000179 px : -0.000030 py : -0.000043 dz2 : -0.000001 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000001 40 C s : 0.000405 s : 0.000405 pz : -0.000012 p : 0.000678 px : 0.000355 py : 0.000335 dz2 : -0.000014 d : -0.000066 dxz : -0.000025 dyz : -0.000022 dx2y2 : -0.000000 dxy : -0.000004 41 C s : -0.000075 s : -0.000075 pz : -0.000063 p : -0.000170 px : -0.000065 py : -0.000042 dz2 : -0.000001 d : -0.000001 dxz : 0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000001 42 C s : -0.000078 s : -0.000078 pz : -0.000082 p : -0.000222 px : -0.000052 py : -0.000088 dz2 : 0.000002 d : -0.000000 dxz : -0.000001 dyz : -0.000001 dx2y2 : 0.000000 dxy : -0.000000 43 C s : 0.000018 s : 0.000018 pz : 0.000009 p : 0.000027 px : 0.000011 py : 0.000007 dz2 : -0.000000 d : -0.000002 dxz : -0.000001 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 44 C s : -0.000005 s : -0.000005 pz : -0.000001 p : -0.000020 px : -0.000010 py : -0.000009 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 45 C s : 0.000007 s : 0.000007 pz : -0.000002 p : 0.000015 px : 0.000007 py : 0.000011 dz2 : -0.000001 d : -0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 46 C s : 0.000318 s : 0.000318 pz : -0.000002 p : 0.000539 px : 0.000263 py : 0.000278 dz2 : -0.000009 d : -0.000051 dxz : -0.000019 dyz : -0.000021 dx2y2 : 0.000000 dxy : -0.000002 47 C s : -0.000053 s : -0.000053 pz : -0.000106 p : -0.000175 px : -0.000035 py : -0.000034 dz2 : -0.000001 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000001 48 C s : 0.000007 s : 0.000007 pz : -0.000000 p : 0.000018 px : 0.000011 py : 0.000007 dz2 : -0.000000 d : -0.000002 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 49 C s : -0.000004 s : -0.000004 pz : -0.000001 p : -0.000015 px : -0.000008 py : -0.000007 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 50 C s : 0.000005 s : 0.000005 pz : 0.000006 p : 0.000015 px : 0.000008 py : 0.000001 dz2 : -0.000000 d : -0.000002 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 51 C s : -0.000042 s : -0.000042 pz : -0.000061 p : -0.000174 px : -0.000054 py : -0.000059 dz2 : 0.000001 d : -0.000000 dxz : -0.000001 dyz : -0.000001 dx2y2 : 0.000000 dxy : -0.000000 52 C s : 0.000408 s : 0.000408 pz : -0.000003 p : 0.000684 px : 0.000346 py : 0.000341 dz2 : -0.000017 d : -0.000067 dxz : -0.000023 dyz : -0.000022 dx2y2 : -0.000000 dxy : -0.000005 53 C s : -0.000078 s : -0.000078 pz : -0.000081 p : -0.000220 px : -0.000065 py : -0.000073 dz2 : 0.000002 d : -0.000000 dxz : -0.000001 dyz : -0.000001 dx2y2 : 0.000000 dxy : -0.000000 54 C s : 0.000018 s : 0.000018 pz : 0.000009 p : 0.000027 px : 0.000009 py : 0.000009 dz2 : -0.000000 d : -0.000002 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 55 C s : -0.000005 s : -0.000005 pz : -0.000000 p : -0.000017 px : -0.000009 py : -0.000009 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 56 C s : 0.000007 s : 0.000007 pz : -0.000003 p : 0.000014 px : 0.000008 py : 0.000009 dz2 : -0.000001 d : -0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 57 C s : -0.000076 s : -0.000076 pz : -0.000064 p : -0.000167 px : -0.000054 py : -0.000050 dz2 : -0.000002 d : -0.000001 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000001 58 C s : 0.000018 s : 0.000018 pz : 0.000007 p : 0.000232 px : 0.000115 py : 0.000110 dz2 : 0.000001 d : -0.000000 dxz : -0.000001 dyz : -0.000001 dx2y2 : 0.000000 dxy : 0.000000 59 C s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000001 px : 0.000001 py : 0.000001 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 60 H s : -0.000025 s : -0.000025 61 C s : 0.000016 s : 0.000016 pz : 0.000002 p : 0.000015 px : 0.000006 py : 0.000007 dz2 : -0.000000 d : -0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000001 62 H s : -0.000026 s : -0.000026 63 C s : 0.000026 s : 0.000026 pz : 0.000012 p : 0.000016 px : 0.000002 py : 0.000002 dz2 : -0.000000 d : -0.000002 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 64 H s : -0.000021 s : -0.000021 65 C s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000001 px : 0.000001 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 66 H s : -0.000020 s : -0.000020 67 C s : 0.000040 s : 0.000040 pz : 0.000001 p : 0.000013 px : 0.000006 py : 0.000006 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000001 68 C s : 0.000016 s : 0.000016 pz : 0.000003 p : 0.000015 px : 0.000007 py : 0.000006 dz2 : -0.000000 d : -0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000001 69 H s : -0.000027 s : -0.000027 70 C s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000001 px : 0.000001 py : 0.000001 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 71 H s : -0.000025 s : -0.000025 72 C s : 0.000019 s : 0.000019 pz : 0.000005 p : 0.000206 px : 0.000111 py : 0.000090 dz2 : 0.000001 d : -0.000000 dxz : -0.000001 dyz : -0.000001 dx2y2 : 0.000000 dxy : 0.000000 73 C s : 0.000025 s : 0.000025 pz : 0.000012 p : 0.000018 px : 0.000004 py : 0.000002 dz2 : -0.000000 d : -0.000002 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 74 C s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000001 px : 0.000001 py : 0.000001 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 75 H s : -0.000022 s : -0.000022 76 C s : 0.000038 s : 0.000038 pz : 0.000000 p : 0.000010 px : 0.000006 py : 0.000004 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000001 77 H s : -0.000020 s : -0.000020 78 H s : -0.000000 s : -0.000000 79 H s : -0.000001 s : -0.000001 80 H s : -0.000000 s : -0.000000 81 H s : -0.000009 s : -0.000009 82 H s : -0.000008 s : -0.000008 83 H s : -0.000008 s : -0.000008 84 H s : -0.000004 s : -0.000004 85 H s : -0.000046 s : -0.000046 86 H s : -0.000048 s : -0.000048 87 H s : 0.000000 s : 0.000000 88 H s : -0.000001 s : -0.000001 89 H s : -0.000001 s : -0.000001 90 H s : 0.000005 s : 0.000005 91 H s : 0.000005 s : 0.000005 92 H s : 0.000001 s : 0.000001 93 H s : 0.000034 s : 0.000034 94 H s : 0.000034 s : 0.000034 95 H s : 0.000086 s : 0.000086 96 H s : 0.000000 s : 0.000000 97 H s : -0.000001 s : -0.000001 98 H s : -0.000001 s : -0.000001 99 H s : -0.000010 s : -0.000010 100 H s : -0.000007 s : -0.000007 101 H s : -0.000008 s : -0.000008 102 H s : -0.000040 s : -0.000040 103 H s : -0.000004 s : -0.000004 104 H s : -0.000046 s : -0.000046 105 H s : 0.000078 s : 0.000078 106 H s : 0.000062 s : 0.000062 107 H s : 0.000038 s : 0.000038 108 H s : 0.000006 s : 0.000006 109 H s : 0.000006 s : 0.000006 110 H s : 0.000001 s : 0.000001 111 H s : 0.000000 s : 0.000000 112 H s : -0.000001 s : -0.000001 113 H s : -0.000001 s : -0.000001 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.537361 1.388568 1 O : -0.122166 0.654284 2 N : -0.484570 -0.007347 3 N : -0.484766 -0.007233 4 N : -0.483717 -0.007425 5 N : -0.484218 -0.007370 6 C : 0.249422 0.000755 7 C : 0.245262 0.001374 8 C : 0.033191 -0.008657 9 C : 0.249395 0.000801 10 C : 0.245769 0.001335 11 C : 0.026432 -0.006505 12 C : 0.245089 0.001346 13 C : 0.249487 0.000752 14 C : 0.033076 -0.008560 15 C : 0.249305 0.000802 16 C : 0.245675 0.001395 17 C : 0.026185 -0.006474 18 C : -0.105471 0.000244 19 C : -0.105151 0.002277 20 C : -0.104848 0.002172 21 C : -0.105578 0.000249 22 C : -0.105318 0.000250 23 C : -0.105325 0.002235 24 C : -0.104576 0.002252 25 C : -0.106164 0.000230 26 H : 0.147720 -0.000044 27 H : 0.147833 0.000032 28 H : 0.147749 0.000034 29 H : 0.148009 -0.000041 30 H : 0.147770 -0.000041 31 H : 0.147898 0.000030 32 H : 0.147674 0.000031 33 H : 0.147970 -0.000043 34 C : -0.042838 0.000039 35 C : -0.039346 -0.000224 36 C : -0.141889 0.000008 37 C : -0.051062 -0.000017 38 C : -0.139546 0.000005 39 C : -0.037580 -0.000240 40 C : -0.042539 0.000041 41 C : -0.036859 -0.000294 42 C : -0.039644 -0.000307 43 C : -0.142397 0.000010 44 C : -0.051189 -0.000017 45 C : -0.139901 0.000007 46 C : -0.042972 0.000037 47 C : -0.037860 -0.000234 48 C : -0.141786 0.000005 49 C : -0.051363 -0.000014 50 C : -0.139369 0.000005 51 C : -0.039027 -0.000226 52 C : -0.042455 0.000040 53 C : -0.039884 -0.000304 54 C : -0.142742 0.000010 55 C : -0.051114 -0.000014 56 C : -0.139552 0.000007 57 C : -0.036786 -0.000297 58 C : -0.334718 0.000212 59 C : -0.330665 0.000000 60 H : 0.131984 -0.000017 61 C : -0.332048 -0.000014 62 H : 0.131612 -0.000020 63 C : -0.333985 -0.000021 64 H : 0.131672 -0.000016 65 C : -0.330681 0.000000 66 H : 0.131231 -0.000015 67 C : -0.332344 -0.000028 68 C : -0.332368 -0.000015 69 H : 0.131543 -0.000020 70 C : -0.330252 0.000000 71 H : 0.131891 -0.000017 72 C : -0.334249 0.000186 73 C : -0.333961 -0.000020 74 C : -0.330188 0.000000 75 H : 0.131953 -0.000017 76 C : -0.332405 -0.000029 77 H : 0.131323 -0.000014 78 H : 0.132274 -0.000000 79 H : 0.140819 -0.000001 80 H : 0.135360 -0.000000 81 H : 0.139009 -0.000005 82 H : 0.131915 -0.000007 83 H : 0.139335 -0.000005 84 H : 0.132283 -0.000003 85 H : 0.137141 -0.000023 86 H : 0.137435 -0.000024 87 H : 0.131220 -0.000000 88 H : 0.140223 -0.000001 89 H : 0.136460 -0.000001 90 H : 0.136862 0.000002 91 H : 0.136923 0.000002 92 H : 0.132630 -0.000002 93 H : 0.139986 0.000040 94 H : 0.131504 0.000009 95 H : 0.139893 0.000076 96 H : 0.131171 -0.000000 97 H : 0.136685 -0.000001 98 H : 0.140140 -0.000001 99 H : 0.139080 -0.000006 100 H : 0.139375 -0.000005 101 H : 0.131870 -0.000007 102 H : 0.137212 -0.000020 103 H : 0.132407 -0.000003 104 H : 0.137159 -0.000025 105 H : 0.139975 0.000071 106 H : 0.140292 0.000062 107 H : 0.131655 0.000011 108 H : 0.136774 0.000002 109 H : 0.136596 0.000002 110 H : 0.132718 -0.000002 111 H : 0.130850 -0.000000 112 H : 0.137936 -0.000001 113 H : 0.139512 -0.000001 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.265532 s : 6.265532 pz : 4.294315 p : 13.013132 px : 4.359540 py : 4.359277 dz2 : 1.142047 d : 7.214283 dxz : 1.506550 dyz : 1.505721 dx2y2 : 1.031331 dxy : 2.028634 f0 : 0.012687 f : 0.043969 f+1 : 0.008806 f-1 : 0.008844 f+2 : 0.002548 f-2 : 0.000129 f+3 : 0.005470 f-3 : 0.005485 g0 : 0.000217 g : 0.000445 g+1 : 0.000075 g-1 : 0.000075 g+2 : 0.000014 g-2 : 0.000009 g+3 : 0.000008 g-3 : 0.000008 g+4 : 0.000024 g-4 : 0.000015 1 O s : 3.624836 s : 3.624836 pz : 1.366651 p : 4.441693 px : 1.537381 py : 1.537660 dz2 : 0.023522 d : 0.051151 dxz : 0.012698 dyz : 0.012687 dx2y2 : 0.000772 dxy : 0.001473 f0 : 0.002000 f : 0.004487 f+1 : 0.001111 f-1 : 0.001111 f+2 : 0.000061 f-2 : 0.000197 f+3 : 0.000004 f-3 : 0.000004 2 N s : 3.199237 s : 3.199237 pz : 1.369423 p : 4.005122 px : 1.367739 py : 1.267960 dz2 : 0.025019 d : 0.256841 dxz : 0.029260 dyz : 0.045823 dx2y2 : 0.061959 dxy : 0.094781 f0 : 0.002107 f : 0.023370 f+1 : 0.001892 f-1 : 0.002385 f+2 : 0.001085 f-2 : 0.004149 f+3 : 0.004290 f-3 : 0.007462 3 N s : 3.199250 s : 3.199250 pz : 1.370377 p : 4.005266 px : 1.267503 py : 1.367386 dz2 : 0.024802 d : 0.256857 dxz : 0.045839 dyz : 0.029148 dx2y2 : 0.062057 dxy : 0.095010 f0 : 0.002102 f : 0.023393 f+1 : 0.002402 f-1 : 0.001882 f+2 : 0.001066 f-2 : 0.004152 f+3 : 0.007490 f-3 : 0.004299 4 N s : 3.199116 s : 3.199116 pz : 1.368046 p : 4.004481 px : 1.368210 py : 1.268225 dz2 : 0.025391 d : 0.256757 dxz : 0.029307 dyz : 0.045673 dx2y2 : 0.061880 dxy : 0.094505 f0 : 0.002114 f : 0.023363 f+1 : 0.001906 f-1 : 0.002379 f+2 : 0.001108 f-2 : 0.004147 f+3 : 0.004285 f-3 : 0.007424 5 N s : 3.199086 s : 3.199086 pz : 1.368340 p : 4.004789 px : 1.268631 py : 1.367818 dz2 : 0.025456 d : 0.256943 dxz : 0.045595 dyz : 0.029718 dx2y2 : 0.061814 dxy : 0.094361 f0 : 0.002122 f : 0.023400 f+1 : 0.002370 f-1 : 0.001920 f+2 : 0.001149 f-2 : 0.004147 f+3 : 0.007412 f-3 : 0.004280 6 C s : 2.749457 s : 2.749457 pz : 0.922615 p : 2.853089 px : 0.969655 py : 0.960818 dz2 : 0.010580 d : 0.148033 dxz : 0.018605 dyz : 0.020996 dx2y2 : 0.051337 dxy : 0.046514 7 C s : 2.751011 s : 2.751011 pz : 0.923418 p : 2.855890 px : 0.970982 py : 0.961489 dz2 : 0.010454 d : 0.147838 dxz : 0.018160 dyz : 0.021566 dx2y2 : 0.051084 dxy : 0.046574 8 C s : 2.835941 s : 2.835941 pz : 0.952258 p : 3.022782 px : 1.035269 py : 1.035255 dz2 : 0.008714 d : 0.108086 dxz : 0.014628 dyz : 0.014655 dx2y2 : 0.036338 dxy : 0.033751 9 C s : 2.749508 s : 2.749508 pz : 0.922623 p : 2.853129 px : 0.960560 py : 0.969945 dz2 : 0.010735 d : 0.147968 dxz : 0.021017 dyz : 0.018671 dx2y2 : 0.051206 dxy : 0.046339 10 C s : 2.750726 s : 2.750726 pz : 0.923568 p : 2.855596 px : 0.961217 py : 0.970811 dz2 : 0.010650 d : 0.147909 dxz : 0.021568 dyz : 0.018408 dx2y2 : 0.050890 dxy : 0.046392 11 C s : 2.836678 s : 2.836678 pz : 0.955127 p : 3.028767 px : 1.036618 py : 1.037022 dz2 : 0.008419 d : 0.108124 dxz : 0.014144 dyz : 0.014254 dx2y2 : 0.036803 dxy : 0.034504 12 C s : 2.751029 s : 2.751029 pz : 0.923471 p : 2.856099 px : 0.971422 py : 0.961206 dz2 : 0.010649 d : 0.147783 dxz : 0.018181 dyz : 0.021638 dx2y2 : 0.050933 dxy : 0.046382 13 C s : 2.749542 s : 2.749542 pz : 0.923632 p : 2.853089 px : 0.969077 py : 0.960380 dz2 : 0.010653 d : 0.147882 dxz : 0.018773 dyz : 0.020960 dx2y2 : 0.051163 dxy : 0.046334 14 C s : 2.836027 s : 2.836027 pz : 0.952029 p : 3.022897 px : 1.036175 py : 1.034692 dz2 : 0.008622 d : 0.108001 dxz : 0.014511 dyz : 0.014415 dx2y2 : 0.036487 dxy : 0.033966 15 C s : 2.749655 s : 2.749655 pz : 0.922141 p : 2.853179 px : 0.960910 py : 0.970128 dz2 : 0.010521 d : 0.147861 dxz : 0.021074 dyz : 0.018309 dx2y2 : 0.051369 dxy : 0.046587 16 C s : 2.750828 s : 2.750828 pz : 0.923703 p : 2.855538 px : 0.961116 py : 0.970719 dz2 : 0.010410 d : 0.147959 dxz : 0.021498 dyz : 0.018332 dx2y2 : 0.051144 dxy : 0.046575 17 C s : 2.836706 s : 2.836706 pz : 0.955026 p : 3.028970 px : 1.036649 py : 1.037294 dz2 : 0.008427 d : 0.108139 dxz : 0.014230 dyz : 0.014248 dx2y2 : 0.036860 dxy : 0.034374 18 C s : 2.898884 s : 2.898884 pz : 1.006091 p : 3.116366 px : 1.036720 py : 1.073555 dz2 : 0.007975 d : 0.090221 dxz : 0.008597 dyz : 0.012468 dx2y2 : 0.029711 dxy : 0.031470 19 C s : 2.898859 s : 2.898859 pz : 1.005164 p : 3.115992 px : 1.037335 py : 1.073493 dz2 : 0.008269 d : 0.090299 dxz : 0.008396 dyz : 0.012202 dx2y2 : 0.029650 dxy : 0.031782 20 C s : 2.898868 s : 2.898868 pz : 1.005289 p : 3.115688 px : 1.072990 py : 1.037409 dz2 : 0.008247 d : 0.090293 dxz : 0.012315 dyz : 0.008577 dx2y2 : 0.029571 dxy : 0.031583 21 C s : 2.898872 s : 2.898872 pz : 1.006380 p : 3.116495 px : 1.073318 py : 1.036798 dz2 : 0.008139 d : 0.090211 dxz : 0.012410 dyz : 0.008714 dx2y2 : 0.029590 dxy : 0.031357 22 C s : 2.898878 s : 2.898878 pz : 1.005817 p : 3.116244 px : 1.036727 py : 1.073700 dz2 : 0.007884 d : 0.090196 dxz : 0.008724 dyz : 0.012560 dx2y2 : 0.029727 dxy : 0.031302 23 C s : 2.898910 s : 2.898910 pz : 1.005186 p : 3.116155 px : 1.037293 py : 1.073676 dz2 : 0.008393 d : 0.090260 dxz : 0.008411 dyz : 0.012105 dx2y2 : 0.029556 dxy : 0.031795 24 C s : 2.899026 s : 2.899026 pz : 1.003923 p : 3.115290 px : 1.073761 py : 1.037606 dz2 : 0.007976 d : 0.090260 dxz : 0.012372 dyz : 0.008385 dx2y2 : 0.029795 dxy : 0.031733 25 C s : 2.898880 s : 2.898880 pz : 1.005940 p : 3.117093 px : 1.074442 py : 1.036712 dz2 : 0.008157 d : 0.090190 dxz : 0.012185 dyz : 0.008394 dx2y2 : 0.029771 dxy : 0.031683 26 H s : 0.852280 s : 0.852280 27 H s : 0.852167 s : 0.852167 28 H s : 0.852251 s : 0.852251 29 H s : 0.851991 s : 0.851991 30 H s : 0.852230 s : 0.852230 31 H s : 0.852102 s : 0.852102 32 H s : 0.852326 s : 0.852326 33 H s : 0.852030 s : 0.852030 34 C s : 2.844624 s : 2.844624 pz : 1.063905 p : 3.091689 px : 1.014733 py : 1.013051 dz2 : 0.031214 d : 0.106525 dxz : 0.025204 dyz : 0.024720 dx2y2 : 0.009692 dxy : 0.015696 35 C s : 2.855085 s : 2.855085 pz : 1.049506 p : 3.074028 px : 1.013207 py : 1.011315 dz2 : 0.029467 d : 0.110233 dxz : 0.025318 dyz : 0.024645 dx2y2 : 0.015257 dxy : 0.015546 36 C s : 2.898598 s : 2.898598 pz : 1.064662 p : 3.153905 px : 1.044563 py : 1.044680 dz2 : 0.022856 d : 0.089386 dxz : 0.023339 dyz : 0.022787 dx2y2 : 0.008251 dxy : 0.012153 37 C s : 2.854577 s : 2.854577 pz : 1.090923 p : 3.085021 px : 0.999390 py : 0.994709 dz2 : 0.031042 d : 0.111463 dxz : 0.027104 dyz : 0.026669 dx2y2 : 0.012255 dxy : 0.014393 38 C s : 2.897920 s : 2.897920 pz : 1.063290 p : 3.152192 px : 1.045674 py : 1.043228 dz2 : 0.027004 d : 0.089434 dxz : 0.016815 dyz : 0.017065 dx2y2 : 0.012790 dxy : 0.015761 39 C s : 2.854546 s : 2.854546 pz : 1.054929 p : 3.072592 px : 1.009483 py : 1.008181 dz2 : 0.030566 d : 0.110442 dxz : 0.025831 dyz : 0.025635 dx2y2 : 0.014049 dxy : 0.014361 40 C s : 2.844547 s : 2.844547 pz : 1.062900 p : 3.091512 px : 1.013255 py : 1.015356 dz2 : 0.031133 d : 0.106480 dxz : 0.024760 dyz : 0.025084 dx2y2 : 0.009825 dxy : 0.015679 41 C s : 2.854618 s : 2.854618 pz : 1.055301 p : 3.071814 px : 1.007905 py : 1.008608 dz2 : 0.030618 d : 0.110426 dxz : 0.025633 dyz : 0.025797 dx2y2 : 0.014032 dxy : 0.014347 42 C s : 2.855119 s : 2.855119 pz : 1.049228 p : 3.074296 px : 1.012003 py : 1.013066 dz2 : 0.029421 d : 0.110228 dxz : 0.024666 dyz : 0.025210 dx2y2 : 0.015318 dxy : 0.015614 43 C s : 2.898652 s : 2.898652 pz : 1.064776 p : 3.154393 px : 1.045029 py : 1.044589 dz2 : 0.022891 d : 0.089352 dxz : 0.022989 dyz : 0.023325 dx2y2 : 0.008054 dxy : 0.012094 44 C s : 2.854604 s : 2.854604 pz : 1.090180 p : 3.085106 px : 0.995293 py : 0.999633 dz2 : 0.030970 d : 0.111480 dxz : 0.026718 dyz : 0.027031 dx2y2 : 0.012315 dxy : 0.014446 45 C s : 2.897956 s : 2.897956 pz : 1.063081 p : 3.152493 px : 1.043479 py : 1.045933 dz2 : 0.027149 d : 0.089452 dxz : 0.016977 dyz : 0.016515 dx2y2 : 0.012903 dxy : 0.015908 46 C s : 2.844632 s : 2.844632 pz : 1.064959 p : 3.091798 px : 1.013671 py : 1.013168 dz2 : 0.031257 d : 0.106542 dxz : 0.024732 dyz : 0.025482 dx2y2 : 0.009529 dxy : 0.015543 47 C s : 2.854734 s : 2.854734 pz : 1.055518 p : 3.072817 px : 1.005949 py : 1.011351 dz2 : 0.030657 d : 0.110308 dxz : 0.025072 dyz : 0.026392 dx2y2 : 0.013907 dxy : 0.014281 48 C s : 2.898333 s : 2.898333 pz : 1.063323 p : 3.153953 px : 1.044918 py : 1.045713 dz2 : 0.027034 d : 0.089500 dxz : 0.016198 dyz : 0.017955 dx2y2 : 0.012723 dxy : 0.015590 49 C s : 2.854387 s : 2.854387 pz : 1.091702 p : 3.085428 px : 0.994121 py : 0.999606 dz2 : 0.031624 d : 0.111547 dxz : 0.025713 dyz : 0.027601 dx2y2 : 0.012478 dxy : 0.014131 50 C s : 2.898087 s : 2.898087 pz : 1.064601 p : 3.151876 px : 1.042503 py : 1.044772 dz2 : 0.022857 d : 0.089406 dxz : 0.022086 dyz : 0.023909 dx2y2 : 0.008355 dxy : 0.012198 51 C s : 2.854829 s : 2.854829 pz : 1.049601 p : 3.073793 px : 1.009174 py : 1.015018 dz2 : 0.029549 d : 0.110404 dxz : 0.024428 dyz : 0.025668 dx2y2 : 0.015276 dxy : 0.015484 52 C s : 2.844471 s : 2.844471 pz : 1.062246 p : 3.091453 px : 1.014603 py : 1.014603 dz2 : 0.031293 d : 0.106531 dxz : 0.024893 dyz : 0.024942 dx2y2 : 0.009794 dxy : 0.015608 53 C s : 2.854966 s : 2.854966 pz : 1.049820 p : 3.074597 px : 1.012505 py : 1.012272 dz2 : 0.029527 d : 0.110321 dxz : 0.024927 dyz : 0.025015 dx2y2 : 0.015254 dxy : 0.015599 54 C s : 2.898608 s : 2.898608 pz : 1.065001 p : 3.154725 px : 1.044683 py : 1.045041 dz2 : 0.023130 d : 0.089409 dxz : 0.023241 dyz : 0.023353 dx2y2 : 0.007710 dxy : 0.011975 55 C s : 2.854578 s : 2.854578 pz : 1.090426 p : 3.085048 px : 0.997389 py : 0.997233 dz2 : 0.031038 d : 0.111488 dxz : 0.026843 dyz : 0.026987 dx2y2 : 0.012208 dxy : 0.014411 56 C s : 2.897929 s : 2.897929 pz : 1.063330 p : 3.152213 px : 1.044540 py : 1.044343 dz2 : 0.027588 d : 0.089410 dxz : 0.016468 dyz : 0.016506 dx2y2 : 0.012890 dxy : 0.015958 57 C s : 2.854651 s : 2.854651 pz : 1.056112 p : 3.071723 px : 1.007852 py : 1.007759 dz2 : 0.030794 d : 0.110412 dxz : 0.025762 dyz : 0.025801 dx2y2 : 0.013847 dxy : 0.014209 58 C s : 2.943705 s : 2.943705 pz : 1.092469 p : 3.320537 px : 1.114288 py : 1.113779 dz2 : 0.021165 d : 0.070477 dxz : 0.009925 dyz : 0.010109 dx2y2 : 0.023372 dxy : 0.005905 59 C s : 2.945647 s : 2.945647 pz : 1.120508 p : 3.314705 px : 1.097043 py : 1.097154 dz2 : 0.005440 d : 0.070313 dxz : 0.016477 dyz : 0.020874 dx2y2 : 0.008342 dxy : 0.019179 60 H s : 0.868016 s : 0.868016 61 C s : 2.941782 s : 2.941782 pz : 1.059574 p : 3.319559 px : 1.129995 py : 1.129990 dz2 : 0.018590 d : 0.070707 dxz : 0.014086 dyz : 0.014594 dx2y2 : 0.015336 dxy : 0.008101 62 H s : 0.868388 s : 0.868388 63 C s : 2.943496 s : 2.943496 pz : 1.089079 p : 3.319977 px : 1.115738 py : 1.115159 dz2 : 0.020608 d : 0.070513 dxz : 0.010486 dyz : 0.010900 dx2y2 : 0.023202 dxy : 0.005316 64 H s : 0.868328 s : 0.868328 65 C s : 2.945487 s : 2.945487 pz : 1.121580 p : 3.314842 px : 1.099769 py : 1.093493 dz2 : 0.015698 d : 0.070353 dxz : 0.004088 dyz : 0.019335 dx2y2 : 0.016203 dxy : 0.015029 66 H s : 0.868769 s : 0.868769 67 C s : 2.941895 s : 2.941895 pz : 1.061125 p : 3.319782 px : 1.129794 py : 1.128863 dz2 : 0.018425 d : 0.070667 dxz : 0.014596 dyz : 0.013932 dx2y2 : 0.016617 dxy : 0.007096 68 C s : 2.941972 s : 2.941972 pz : 1.060357 p : 3.319765 px : 1.129494 py : 1.129914 dz2 : 0.018415 d : 0.070630 dxz : 0.013310 dyz : 0.015390 dx2y2 : 0.015836 dxy : 0.007680 69 H s : 0.868457 s : 0.868457 70 C s : 2.945563 s : 2.945563 pz : 1.120670 p : 3.314346 px : 1.095901 py : 1.097775 dz2 : 0.006429 d : 0.070343 dxz : 0.021334 dyz : 0.014628 dx2y2 : 0.009178 dxy : 0.018773 71 H s : 0.868109 s : 0.868109 72 C s : 2.943423 s : 2.943423 pz : 1.091046 p : 3.320295 px : 1.117251 py : 1.111998 dz2 : 0.020821 d : 0.070532 dxz : 0.010065 dyz : 0.010658 dx2y2 : 0.023305 dxy : 0.005682 73 C s : 2.943521 s : 2.943521 pz : 1.090482 p : 3.319893 px : 1.112541 py : 1.116870 dz2 : 0.020670 d : 0.070547 dxz : 0.010752 dyz : 0.010364 dx2y2 : 0.023282 dxy : 0.005479 74 C s : 2.945563 s : 2.945563 pz : 1.121508 p : 3.314296 px : 1.096763 py : 1.096024 dz2 : 0.006712 d : 0.070329 dxz : 0.014334 dyz : 0.021124 dx2y2 : 0.009370 dxy : 0.018790 75 H s : 0.868047 s : 0.868047 76 C s : 2.941947 s : 2.941947 pz : 1.060673 p : 3.319818 px : 1.129714 py : 1.129431 dz2 : 0.018388 d : 0.070640 dxz : 0.015360 dyz : 0.013290 dx2y2 : 0.016296 dxy : 0.007305 77 H s : 0.868677 s : 0.868677 78 H s : 0.867726 s : 0.867726 79 H s : 0.859181 s : 0.859181 80 H s : 0.864640 s : 0.864640 81 H s : 0.860991 s : 0.860991 82 H s : 0.868085 s : 0.868085 83 H s : 0.860665 s : 0.860665 84 H s : 0.867717 s : 0.867717 85 H s : 0.862859 s : 0.862859 86 H s : 0.862565 s : 0.862565 87 H s : 0.868780 s : 0.868780 88 H s : 0.859777 s : 0.859777 89 H s : 0.863540 s : 0.863540 90 H s : 0.863138 s : 0.863138 91 H s : 0.863077 s : 0.863077 92 H s : 0.867370 s : 0.867370 93 H s : 0.860014 s : 0.860014 94 H s : 0.868496 s : 0.868496 95 H s : 0.860107 s : 0.860107 96 H s : 0.868829 s : 0.868829 97 H s : 0.863315 s : 0.863315 98 H s : 0.859860 s : 0.859860 99 H s : 0.860920 s : 0.860920 100 H s : 0.860625 s : 0.860625 101 H s : 0.868130 s : 0.868130 102 H s : 0.862788 s : 0.862788 103 H s : 0.867593 s : 0.867593 104 H s : 0.862841 s : 0.862841 105 H s : 0.860025 s : 0.860025 106 H s : 0.859708 s : 0.859708 107 H s : 0.868345 s : 0.868345 108 H s : 0.863226 s : 0.863226 109 H s : 0.863404 s : 0.863404 110 H s : 0.867282 s : 0.867282 111 H s : 0.869150 s : 0.869150 112 H s : 0.862064 s : 0.862064 113 H s : 0.860488 s : 0.860488 SPIN 0 Fes : 0.001959 s : 0.001959 pz : 0.001823 p : 0.000791 px : -0.000565 py : -0.000468 dz2 : 0.062064 d : 1.381002 dxz : 0.620168 dyz : 0.621196 dx2y2 : 0.069682 dxy : 0.007892 f0 : -0.000238 f : 0.004801 f+1 : 0.002357 f-1 : 0.002362 f+2 : -0.000042 f-2 : 0.000002 f+3 : 0.000181 f-3 : 0.000179 g0 : -0.000005 g : 0.000016 g+1 : 0.000010 g-1 : 0.000010 g+2 : -0.000007 g-2 : 0.000007 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.008386 s : 0.008386 pz : -0.021542 p : 0.635115 px : 0.328410 py : 0.328247 dz2 : 0.000379 d : 0.009936 dxz : 0.004822 dyz : 0.004823 dx2y2 : 0.000027 dxy : -0.000115 f0 : -0.000014 f : 0.000846 f+1 : 0.000432 f-1 : 0.000432 f+2 : 0.000006 f-2 : -0.000010 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.001239 s : 0.001239 pz : -0.006539 p : -0.010408 px : -0.003390 py : -0.000478 dz2 : 0.000210 d : 0.001609 dxz : 0.001567 dyz : 0.000134 dx2y2 : 0.000826 dxy : -0.001128 f0 : 0.000030 f : 0.000212 f+1 : 0.000025 f-1 : 0.000003 f+2 : 0.000085 f-2 : 0.000003 f+3 : 0.000071 f-3 : -0.000004 3 N s : 0.001265 s : 0.001265 pz : -0.006231 p : -0.010236 px : -0.000469 py : -0.003536 dz2 : 0.000175 d : 0.001526 dxz : 0.000152 dyz : 0.001545 dx2y2 : 0.000795 dxy : -0.001140 f0 : 0.000031 f : 0.000212 f+1 : 0.000002 f-1 : 0.000023 f+2 : 0.000089 f-2 : 0.000003 f+3 : -0.000004 f-3 : 0.000068 4 N s : 0.001238 s : 0.001238 pz : -0.006694 p : -0.010476 px : -0.003274 py : -0.000508 dz2 : 0.000248 d : 0.001601 dxz : 0.001502 dyz : 0.000121 dx2y2 : 0.000850 dxy : -0.001120 f0 : 0.000028 f : 0.000212 f+1 : 0.000029 f-1 : 0.000003 f+2 : 0.000079 f-2 : 0.000002 f+3 : 0.000075 f-3 : -0.000003 5 N s : 0.001257 s : 0.001257 pz : -0.006401 p : -0.010375 px : -0.000522 py : -0.003451 dz2 : 0.000210 d : 0.001535 dxz : 0.000135 dyz : 0.001502 dx2y2 : 0.000820 dxy : -0.001133 f0 : 0.000030 f : 0.000211 f+1 : 0.000002 f-1 : 0.000027 f+2 : 0.000083 f-2 : 0.000002 f+3 : -0.000004 f-3 : 0.000072 6 C s : -0.000105 s : -0.000105 pz : 0.000884 p : 0.001154 px : -0.000223 py : 0.000493 dz2 : -0.000031 d : -0.000294 dxz : 0.000036 dyz : -0.000257 dx2y2 : -0.000020 dxy : -0.000022 7 C s : -0.000093 s : -0.000093 pz : 0.002412 p : 0.001793 px : -0.000620 py : 0.000000 dz2 : -0.000030 d : -0.000326 dxz : -0.000032 dyz : -0.000185 dx2y2 : -0.000095 dxy : 0.000017 8 C s : -0.000274 s : -0.000274 pz : -0.007116 p : -0.008442 px : -0.000670 py : -0.000656 dz2 : 0.000028 d : 0.000060 dxz : 0.000004 dyz : 0.000005 dx2y2 : 0.000004 dxy : 0.000019 9 C s : -0.000110 s : -0.000110 pz : 0.000916 p : 0.001203 px : 0.000487 py : -0.000200 dz2 : -0.000037 d : -0.000292 dxz : -0.000257 dyz : 0.000040 dx2y2 : -0.000017 dxy : -0.000023 10 C s : -0.000098 s : -0.000098 pz : 0.002323 p : 0.001757 px : 0.000021 py : -0.000587 dz2 : -0.000034 d : -0.000325 dxz : -0.000177 dyz : -0.000030 dx2y2 : -0.000103 dxy : 0.000018 11 C s : -0.000200 s : -0.000200 pz : -0.005723 p : -0.006383 px : -0.000345 py : -0.000315 dz2 : 0.000023 d : 0.000079 dxz : 0.000040 dyz : 0.000040 dx2y2 : -0.000034 dxy : 0.000010 12 C s : -0.000097 s : -0.000097 pz : 0.002403 p : 0.001768 px : -0.000637 py : 0.000002 dz2 : -0.000031 d : -0.000325 dxz : -0.000037 dyz : -0.000183 dx2y2 : -0.000093 dxy : 0.000018 13 C s : -0.000104 s : -0.000104 pz : 0.000913 p : 0.001149 px : -0.000263 py : 0.000499 dz2 : -0.000031 d : -0.000293 dxz : 0.000026 dyz : -0.000256 dx2y2 : -0.000014 dxy : -0.000019 14 C s : -0.000272 s : -0.000272 pz : -0.007095 p : -0.008347 px : -0.000571 py : -0.000682 dz2 : 0.000028 d : 0.000059 dxz : 0.000004 dyz : 0.000004 dx2y2 : 0.000004 dxy : 0.000019 15 C s : -0.000110 s : -0.000110 pz : 0.000892 p : 0.001198 px : 0.000465 py : -0.000159 dz2 : -0.000032 d : -0.000287 dxz : -0.000259 dyz : 0.000049 dx2y2 : -0.000021 dxy : -0.000023 16 C s : -0.000095 s : -0.000095 pz : 0.002343 p : 0.001812 px : 0.000019 py : -0.000549 dz2 : -0.000032 d : -0.000322 dxz : -0.000180 dyz : -0.000025 dx2y2 : -0.000103 dxy : 0.000018 17 C s : -0.000201 s : -0.000201 pz : -0.005694 p : -0.006353 px : -0.000349 py : -0.000310 dz2 : 0.000022 d : 0.000080 dxz : 0.000041 dyz : 0.000039 dx2y2 : -0.000032 dxy : 0.000010 18 C s : -0.000005 s : -0.000005 pz : 0.000544 p : 0.000152 px : -0.000525 py : 0.000133 dz2 : 0.000027 d : 0.000096 dxz : 0.000035 dyz : 0.000042 dx2y2 : -0.000000 dxy : -0.000008 19 C s : 0.000157 s : 0.000157 pz : 0.002320 p : 0.002057 px : -0.000218 py : -0.000045 dz2 : -0.000012 d : 0.000062 dxz : -0.000000 dyz : 0.000006 dx2y2 : 0.000046 dxy : 0.000022 20 C s : 0.000157 s : 0.000157 pz : 0.002183 p : 0.001953 px : -0.000049 py : -0.000181 dz2 : -0.000011 d : 0.000062 dxz : 0.000007 dyz : -0.000001 dx2y2 : 0.000047 dxy : 0.000021 21 C s : 0.000001 s : 0.000001 pz : 0.000499 p : 0.000155 px : 0.000148 py : -0.000492 dz2 : 0.000030 d : 0.000093 dxz : 0.000040 dyz : 0.000031 dx2y2 : 0.000001 dxy : -0.000008 22 C s : -0.000000 s : -0.000000 pz : 0.000563 p : 0.000154 px : -0.000546 py : 0.000138 dz2 : 0.000026 d : 0.000096 dxz : 0.000037 dyz : 0.000042 dx2y2 : -0.000001 dxy : -0.000008 23 C s : 0.000153 s : 0.000153 pz : 0.002333 p : 0.002019 px : -0.000265 py : -0.000049 dz2 : -0.000012 d : 0.000062 dxz : 0.000001 dyz : 0.000006 dx2y2 : 0.000046 dxy : 0.000022 24 C s : 0.000161 s : 0.000161 pz : 0.002203 p : 0.002030 px : -0.000052 py : -0.000121 dz2 : -0.000011 d : 0.000061 dxz : 0.000008 dyz : -0.000002 dx2y2 : 0.000047 dxy : 0.000020 25 C s : 0.000001 s : 0.000001 pz : 0.000459 p : 0.000133 px : 0.000128 py : -0.000455 dz2 : 0.000030 d : 0.000095 dxz : 0.000042 dyz : 0.000028 dx2y2 : 0.000003 dxy : -0.000008 26 H s : -0.000044 s : -0.000044 27 H s : 0.000032 s : 0.000032 28 H s : 0.000034 s : 0.000034 29 H s : -0.000041 s : -0.000041 30 H s : -0.000041 s : -0.000041 31 H s : 0.000030 s : 0.000030 32 H s : 0.000031 s : 0.000031 33 H s : -0.000043 s : -0.000043 34 C s : 0.000048 s : 0.000048 pz : -0.000027 p : 0.000134 px : 0.000078 py : 0.000083 dz2 : -0.000028 d : -0.000144 dxz : -0.000049 dyz : -0.000052 dx2y2 : -0.000002 dxy : -0.000012 35 C s : -0.000059 s : -0.000059 pz : -0.000033 p : -0.000167 px : -0.000081 py : -0.000054 dz2 : 0.000003 d : 0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000001 dxy : -0.000001 36 C s : -0.000002 s : -0.000002 pz : 0.000002 p : 0.000014 px : 0.000006 py : 0.000007 dz2 : -0.000000 d : -0.000004 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000001 37 C s : -0.000000 s : -0.000000 pz : -0.000003 p : -0.000018 px : -0.000007 py : -0.000008 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 38 C s : -0.000003 s : -0.000003 pz : -0.000003 p : 0.000013 px : 0.000010 py : 0.000007 dz2 : -0.000001 d : -0.000005 dxz : -0.000001 dyz : -0.000002 dx2y2 : -0.000001 dxy : -0.000000 39 C s : -0.000063 s : -0.000063 pz : -0.000101 p : -0.000179 px : -0.000030 py : -0.000048 dz2 : 0.000000 d : 0.000002 dxz : 0.000002 dyz : 0.000002 dx2y2 : 0.000000 dxy : -0.000002 40 C s : 0.000063 s : 0.000063 pz : -0.000032 p : 0.000166 px : 0.000103 py : 0.000096 dz2 : -0.000040 d : -0.000188 dxz : -0.000065 dyz : -0.000060 dx2y2 : -0.000003 dxy : -0.000021 41 C s : -0.000080 s : -0.000080 pz : -0.000110 p : -0.000217 px : -0.000066 py : -0.000041 dz2 : 0.000001 d : 0.000003 dxz : 0.000002 dyz : 0.000003 dx2y2 : 0.000001 dxy : -0.000004 42 C s : -0.000079 s : -0.000079 pz : -0.000046 p : -0.000230 px : -0.000075 py : -0.000110 dz2 : 0.000004 d : 0.000003 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000001 dxy : -0.000002 43 C s : -0.000004 s : -0.000004 pz : 0.000003 p : 0.000020 px : 0.000010 py : 0.000007 dz2 : -0.000001 d : -0.000006 dxz : -0.000002 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000001 44 C s : 0.000000 s : 0.000000 pz : -0.000002 p : -0.000018 px : -0.000008 py : -0.000007 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 45 C s : -0.000005 s : -0.000005 pz : -0.000003 p : 0.000016 px : 0.000008 py : 0.000011 dz2 : -0.000001 d : -0.000004 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000000 46 C s : 0.000049 s : 0.000049 pz : -0.000029 p : 0.000132 px : 0.000078 py : 0.000082 dz2 : -0.000026 d : -0.000144 dxz : -0.000051 dyz : -0.000055 dx2y2 : -0.000002 dxy : -0.000012 47 C s : -0.000062 s : -0.000062 pz : -0.000099 p : -0.000174 px : -0.000037 py : -0.000037 dz2 : 0.000000 d : 0.000002 dxz : 0.000002 dyz : 0.000002 dx2y2 : 0.000000 dxy : -0.000002 48 C s : -0.000003 s : -0.000003 pz : -0.000003 p : 0.000012 px : 0.000009 py : 0.000006 dz2 : -0.000001 d : -0.000005 dxz : -0.000001 dyz : -0.000002 dx2y2 : -0.000001 dxy : -0.000000 49 C s : -0.000000 s : -0.000000 pz : -0.000002 p : -0.000014 px : -0.000006 py : -0.000005 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 50 C s : -0.000003 s : -0.000003 pz : 0.000002 p : 0.000012 px : 0.000007 py : 0.000003 dz2 : -0.000000 d : -0.000004 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000001 51 C s : -0.000060 s : -0.000060 pz : -0.000036 p : -0.000168 px : -0.000063 py : -0.000069 dz2 : 0.000003 d : 0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000001 52 C s : 0.000063 s : 0.000063 pz : -0.000031 p : 0.000167 px : 0.000099 py : 0.000098 dz2 : -0.000045 d : -0.000190 dxz : -0.000060 dyz : -0.000059 dx2y2 : -0.000002 dxy : -0.000023 53 C s : -0.000079 s : -0.000079 pz : -0.000045 p : -0.000228 px : -0.000088 py : -0.000096 dz2 : 0.000004 d : 0.000003 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000001 dxy : -0.000001 54 C s : -0.000004 s : -0.000004 pz : 0.000003 p : 0.000020 px : 0.000009 py : 0.000008 dz2 : -0.000001 d : -0.000006 dxz : -0.000002 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000001 55 C s : 0.000000 s : 0.000000 pz : -0.000002 p : -0.000015 px : -0.000007 py : -0.000007 dz2 : -0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 56 C s : -0.000005 s : -0.000005 pz : -0.000004 p : 0.000016 px : 0.000009 py : 0.000010 dz2 : -0.000001 d : -0.000004 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000000 57 C s : -0.000082 s : -0.000082 pz : -0.000116 p : -0.000218 px : -0.000053 py : -0.000049 dz2 : 0.000001 d : 0.000003 dxz : 0.000003 dyz : 0.000003 dx2y2 : 0.000001 dxy : -0.000004 58 C s : 0.000030 s : 0.000030 pz : -0.000004 p : 0.000184 px : 0.000096 py : 0.000091 dz2 : 0.000002 d : -0.000002 dxz : -0.000002 dyz : -0.000002 dx2y2 : -0.000000 dxy : 0.000002 59 C s : 0.000000 s : 0.000000 pz : -0.000001 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 H s : -0.000017 s : -0.000017 61 C s : 0.000005 s : 0.000005 pz : 0.000003 p : -0.000015 px : -0.000009 py : -0.000009 dz2 : -0.000002 d : -0.000004 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000003 62 H s : -0.000020 s : -0.000020 63 C s : -0.000004 s : -0.000004 pz : -0.000006 p : -0.000013 px : -0.000003 py : -0.000004 dz2 : 0.000000 d : -0.000004 dxz : -0.000001 dyz : -0.000002 dx2y2 : -0.000000 dxy : -0.000001 64 H s : -0.000016 s : -0.000016 65 C s : 0.000000 s : 0.000000 pz : -0.000001 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 66 H s : -0.000015 s : -0.000015 67 C s : -0.000010 s : -0.000010 pz : -0.000000 p : -0.000014 px : -0.000007 py : -0.000007 dz2 : -0.000001 d : -0.000003 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000001 68 C s : 0.000005 s : 0.000005 pz : 0.000003 p : -0.000015 px : -0.000007 py : -0.000010 dz2 : -0.000002 d : -0.000005 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000003 69 H s : -0.000020 s : -0.000020 70 C s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : 0.000001 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 71 H s : -0.000017 s : -0.000017 72 C s : 0.000026 s : 0.000026 pz : -0.000004 p : 0.000162 px : 0.000093 py : 0.000073 dz2 : 0.000001 d : -0.000002 dxz : -0.000002 dyz : -0.000002 dx2y2 : -0.000001 dxy : 0.000001 73 C s : -0.000004 s : -0.000004 pz : -0.000006 p : -0.000012 px : -0.000001 py : -0.000004 dz2 : 0.000000 d : -0.000004 dxz : -0.000002 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000001 74 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 75 H s : -0.000017 s : -0.000017 76 C s : -0.000010 s : -0.000010 pz : -0.000001 p : -0.000016 px : -0.000008 py : -0.000008 dz2 : -0.000001 d : -0.000003 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000001 77 H s : -0.000014 s : -0.000014 78 H s : -0.000000 s : -0.000000 79 H s : -0.000001 s : -0.000001 80 H s : -0.000000 s : -0.000000 81 H s : -0.000005 s : -0.000005 82 H s : -0.000007 s : -0.000007 83 H s : -0.000005 s : -0.000005 84 H s : -0.000003 s : -0.000003 85 H s : -0.000023 s : -0.000023 86 H s : -0.000024 s : -0.000024 87 H s : -0.000000 s : -0.000000 88 H s : -0.000001 s : -0.000001 89 H s : -0.000001 s : -0.000001 90 H s : 0.000002 s : 0.000002 91 H s : 0.000002 s : 0.000002 92 H s : -0.000002 s : -0.000002 93 H s : 0.000040 s : 0.000040 94 H s : 0.000009 s : 0.000009 95 H s : 0.000076 s : 0.000076 96 H s : -0.000000 s : -0.000000 97 H s : -0.000001 s : -0.000001 98 H s : -0.000001 s : -0.000001 99 H s : -0.000006 s : -0.000006 100 H s : -0.000005 s : -0.000005 101 H s : -0.000007 s : -0.000007 102 H s : -0.000020 s : -0.000020 103 H s : -0.000003 s : -0.000003 104 H s : -0.000025 s : -0.000025 105 H s : 0.000071 s : 0.000071 106 H s : 0.000062 s : 0.000062 107 H s : 0.000011 s : 0.000011 108 H s : 0.000002 s : 0.000002 109 H s : 0.000002 s : 0.000002 110 H s : -0.000002 s : -0.000002 111 H s : -0.000000 s : -0.000000 112 H s : -0.000001 s : -0.000001 113 H s : -0.000001 s : -0.000001 ***************************** * 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 Fe 25.8581 26.0000 0.1419 5.9100 5.0571 0.8529 1 O 8.4365 8.0000 -0.4365 2.2870 2.0352 0.2518 2 N 7.3307 7.0000 -0.3307 3.1131 3.1129 0.0002 3 N 7.3306 7.0000 -0.3306 3.1135 3.1132 0.0002 4 N 7.3300 7.0000 -0.3300 3.1124 3.1122 0.0002 5 N 7.3310 7.0000 -0.3310 3.1158 3.1156 0.0002 6 C 5.7584 6.0000 0.2416 3.8935 3.8935 0.0000 7 C 5.7538 6.0000 0.2462 3.8731 3.8731 0.0000 8 C 6.0785 6.0000 -0.0785 3.7418 3.7417 0.0001 9 C 5.7567 6.0000 0.2433 3.8943 3.8943 0.0000 10 C 5.7574 6.0000 0.2426 3.8764 3.8764 0.0000 11 C 6.0820 6.0000 -0.0820 3.7263 3.7262 0.0001 12 C 5.7573 6.0000 0.2427 3.8765 3.8765 0.0000 13 C 5.7587 6.0000 0.2413 3.8926 3.8926 0.0000 14 C 6.0775 6.0000 -0.0775 3.7407 3.7406 0.0001 15 C 5.7559 6.0000 0.2441 3.8945 3.8945 0.0000 16 C 5.7590 6.0000 0.2410 3.8729 3.8729 0.0000 17 C 6.0860 6.0000 -0.0860 3.7296 3.7295 0.0001 18 C 6.1192 6.0000 -0.1192 3.6620 3.6620 0.0000 19 C 6.1207 6.0000 -0.1207 3.6659 3.6659 0.0000 20 C 6.1207 6.0000 -0.1207 3.6647 3.6647 0.0000 21 C 6.1179 6.0000 -0.1179 3.6605 3.6605 0.0000 22 C 6.1172 6.0000 -0.1172 3.6598 3.6598 0.0000 23 C 6.1209 6.0000 -0.1209 3.6640 3.6640 0.0000 24 C 6.1216 6.0000 -0.1216 3.6665 3.6665 0.0000 25 C 6.1180 6.0000 -0.1180 3.6598 3.6598 0.0000 26 H 0.9021 1.0000 0.0979 0.9660 0.9660 0.0000 27 H 0.9020 1.0000 0.0980 0.9661 0.9661 -0.0000 28 H 0.9025 1.0000 0.0975 0.9662 0.9662 0.0000 29 H 0.9012 1.0000 0.0988 0.9650 0.9650 0.0000 30 H 0.9024 1.0000 0.0976 0.9661 0.9661 0.0000 31 H 0.9016 1.0000 0.0984 0.9656 0.9656 -0.0000 32 H 0.9028 1.0000 0.0972 0.9666 0.9666 -0.0000 33 H 0.9013 1.0000 0.0987 0.9654 0.9654 0.0000 34 C 6.1214 6.0000 -0.1214 3.9520 3.9520 0.0000 35 C 6.0047 6.0000 -0.0047 4.0625 4.0625 0.0000 36 C 6.2464 6.0000 -0.2464 3.8406 3.8406 0.0000 37 C 5.9341 6.0000 0.0659 3.9062 3.9062 0.0000 38 C 6.2496 6.0000 -0.2496 3.8328 3.8328 0.0000 39 C 6.0042 6.0000 -0.0042 4.0886 4.0886 0.0000 40 C 6.1167 6.0000 -0.1167 3.9468 3.9468 0.0000 41 C 6.0052 6.0000 -0.0052 4.0899 4.0899 0.0000 42 C 6.0072 6.0000 -0.0072 4.0631 4.0631 0.0000 43 C 6.2485 6.0000 -0.2485 3.8400 3.8400 0.0000 44 C 5.9326 6.0000 0.0674 3.9060 3.9060 0.0000 45 C 6.2508 6.0000 -0.2508 3.8336 3.8336 0.0000 46 C 6.1272 6.0000 -0.1272 3.9573 3.9573 0.0000 47 C 6.0016 6.0000 -0.0016 4.0815 4.0815 0.0000 48 C 6.2509 6.0000 -0.2509 3.8404 3.8404 0.0000 49 C 5.9351 6.0000 0.0649 3.9022 3.9022 0.0000 50 C 6.2394 6.0000 -0.2394 3.8323 3.8323 0.0000 51 C 6.0062 6.0000 -0.0062 4.0682 4.0682 0.0000 52 C 6.1157 6.0000 -0.1157 3.9461 3.9461 0.0000 53 C 6.0059 6.0000 -0.0059 4.0602 4.0602 0.0000 54 C 6.2504 6.0000 -0.2504 3.8435 3.8435 0.0000 55 C 5.9305 6.0000 0.0695 3.9037 3.9037 0.0000 56 C 6.2510 6.0000 -0.2510 3.8331 3.8331 0.0000 57 C 6.0057 6.0000 -0.0057 4.0914 4.0914 0.0000 58 C 6.2372 6.0000 -0.2372 3.8835 3.8835 0.0000 59 C 6.2687 6.0000 -0.2687 3.8807 3.8807 0.0000 60 H 0.9332 1.0000 0.0668 0.9718 0.9718 0.0000 61 C 6.2269 6.0000 -0.2269 3.8819 3.8819 0.0000 62 H 0.9359 1.0000 0.0641 0.9739 0.9739 0.0000 63 C 6.2322 6.0000 -0.2322 3.8875 3.8875 0.0000 64 H 0.9357 1.0000 0.0643 0.9735 0.9735 0.0000 65 C 6.2693 6.0000 -0.2693 3.8799 3.8799 0.0000 66 H 0.9396 1.0000 0.0604 0.9734 0.9734 0.0000 67 C 6.2242 6.0000 -0.2242 3.8809 3.8809 0.0000 68 C 6.2272 6.0000 -0.2272 3.8821 3.8821 0.0000 69 H 0.9367 1.0000 0.0633 0.9739 0.9739 0.0000 70 C 6.2658 6.0000 -0.2658 3.8810 3.8810 0.0000 71 H 0.9340 1.0000 0.0660 0.9721 0.9721 0.0000 72 C 6.2348 6.0000 -0.2348 3.8846 3.8846 0.0000 73 C 6.2325 6.0000 -0.2325 3.8864 3.8864 0.0000 74 C 6.2648 6.0000 -0.2648 3.8813 3.8813 0.0000 75 H 0.9342 1.0000 0.0658 0.9721 0.9721 0.0000 76 C 6.2266 6.0000 -0.2266 3.8826 3.8826 0.0000 77 H 0.9375 1.0000 0.0625 0.9741 0.9741 0.0000 78 H 0.8740 1.0000 0.1260 0.9573 0.9573 0.0000 79 H 0.8598 1.0000 0.1402 0.9458 0.9458 0.0000 80 H 0.8668 1.0000 0.1332 0.9524 0.9524 0.0000 81 H 0.8612 1.0000 0.1388 0.9525 0.9525 -0.0000 82 H 0.8759 1.0000 0.1241 0.9603 0.9603 0.0000 83 H 0.8603 1.0000 0.1397 0.9519 0.9519 -0.0000 84 H 0.8754 1.0000 0.1246 0.9613 0.9613 0.0000 85 H 0.8630 1.0000 0.1370 0.9552 0.9552 0.0000 86 H 0.8623 1.0000 0.1377 0.9551 0.9551 0.0000 87 H 0.8752 1.0000 0.1248 0.9591 0.9591 0.0000 88 H 0.8618 1.0000 0.1382 0.9463 0.9463 0.0000 89 H 0.8667 1.0000 0.1333 0.9506 0.9506 0.0000 90 H 0.8652 1.0000 0.1348 0.9554 0.9554 0.0000 91 H 0.8626 1.0000 0.1374 0.9562 0.9562 0.0000 92 H 0.8742 1.0000 0.1258 0.9611 0.9611 0.0000 93 H 0.8583 1.0000 0.1417 0.9533 0.9533 0.0000 94 H 0.8759 1.0000 0.1241 0.9595 0.9595 0.0000 95 H 0.8577 1.0000 0.1423 0.9536 0.9536 0.0000 96 H 0.8755 1.0000 0.1245 0.9593 0.9593 0.0000 97 H 0.8664 1.0000 0.1336 0.9502 0.9502 0.0000 98 H 0.8621 1.0000 0.1379 0.9464 0.9464 0.0000 99 H 0.8604 1.0000 0.1396 0.9521 0.9521 -0.0000 100 H 0.8601 1.0000 0.1399 0.9518 0.9518 -0.0000 101 H 0.8756 1.0000 0.1244 0.9601 0.9601 0.0000 102 H 0.8648 1.0000 0.1352 0.9550 0.9550 0.0000 103 H 0.8749 1.0000 0.1251 0.9612 0.9612 0.0000 104 H 0.8611 1.0000 0.1389 0.9557 0.9557 0.0000 105 H 0.8573 1.0000 0.1427 0.9537 0.9537 0.0000 106 H 0.8572 1.0000 0.1428 0.9534 0.9534 0.0000 107 H 0.8749 1.0000 0.1251 0.9590 0.9590 0.0000 108 H 0.8649 1.0000 0.1351 0.9559 0.9559 0.0000 109 H 0.8640 1.0000 0.1360 0.9559 0.9559 0.0000 110 H 0.8740 1.0000 0.1260 0.9611 0.9611 0.0000 111 H 0.8756 1.0000 0.1244 0.9604 0.9604 0.0000 112 H 0.8643 1.0000 0.1357 0.9488 0.9488 0.0000 113 H 0.8628 1.0000 0.1372 0.9470 0.9470 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 2.0580 B( 0-Fe, 2-N ) : 0.6908 B( 0-Fe, 3-N ) : 0.6889 B( 0-Fe, 4-N ) : 0.6910 B( 0-Fe, 5-N ) : 0.6899 B( 2-N , 6-C ) : 1.1816 B( 2-N , 7-C ) : 1.1602 B( 3-N , 15-C ) : 1.1804 B( 3-N , 16-C ) : 1.1643 B( 4-N , 12-C ) : 1.1612 B( 4-N , 13-C ) : 1.1820 B( 5-N , 9-C ) : 1.1805 B( 5-N , 10-C ) : 1.1656 B( 6-C , 8-C ) : 1.2843 B( 6-C , 19-C ) : 1.1843 B( 7-C , 17-C ) : 1.2854 B( 7-C , 18-C ) : 1.1849 B( 8-C , 9-C ) : 1.2870 B( 8-C , 52-C ) : 1.0074 B( 9-C , 20-C ) : 1.1844 B( 10-C , 11-C ) : 1.2810 B( 10-C , 21-C ) : 1.1852 B( 11-C , 12-C ) : 1.2838 B( 11-C , 46-C ) : 1.0102 B( 12-C , 22-C ) : 1.1858 B( 13-C , 14-C ) : 1.2832 B( 13-C , 23-C ) : 1.1841 B( 14-C , 15-C ) : 1.2876 B( 14-C , 40-C ) : 1.0077 B( 15-C , 24-C ) : 1.1849 B( 16-C , 17-C ) : 1.2804 B( 16-C , 25-C ) : 1.1837 B( 17-C , 34-C ) : 1.0092 B( 18-C , 19-C ) : 1.4113 B( 18-C , 26-H ) : 0.9718 B( 19-C , 27-H ) : 0.9739 B( 20-C , 21-C ) : 1.4107 B( 20-C , 28-H ) : 0.9737 B( 21-C , 29-H ) : 0.9719 B( 22-C , 23-C ) : 1.4110 B( 22-C , 30-H ) : 0.9718 B( 23-C , 31-H ) : 0.9741 B( 24-C , 25-C ) : 1.4114 B( 24-C , 32-H ) : 0.9731 B( 25-C , 33-H ) : 0.9730 B( 34-C , 35-C ) : 1.4009 B( 34-C , 39-C ) : 1.3937 B( 35-C , 36-C ) : 1.3593 B( 35-C , 76-C ) : 1.1364 B( 36-C , 37-C ) : 1.3617 B( 36-C , 77-H ) : 0.9601 B( 37-C , 38-C ) : 1.3309 B( 37-C , 74-C ) : 1.0911 B( 38-C , 39-C ) : 1.3869 B( 38-C , 75-H ) : 0.9654 B( 39-C , 73-C ) : 1.1361 B( 40-C , 41-C ) : 1.3945 B( 40-C , 42-C ) : 1.3998 B( 41-C , 45-C ) : 1.3868 B( 41-C , 72-C ) : 1.1366 B( 42-C , 43-C ) : 1.3581 B( 42-C , 68-C ) : 1.1376 B( 43-C , 44-C ) : 1.3617 B( 43-C , 69-H ) : 0.9602 B( 44-C , 45-C ) : 1.3322 B( 44-C , 70-C ) : 1.0906 B( 45-C , 71-H ) : 0.9648 B( 46-C , 47-C ) : 1.4055 B( 46-C , 51-C ) : 1.3898 B( 47-C , 48-C ) : 1.3702 B( 47-C , 63-C ) : 1.1364 B( 48-C , 49-C ) : 1.3482 B( 48-C , 64-H ) : 0.9631 B( 49-C , 50-C ) : 1.3418 B( 49-C , 65-C ) : 1.0908 B( 50-C , 51-C ) : 1.3745 B( 50-C , 66-H ) : 0.9647 B( 51-C , 67-C ) : 1.1359 B( 52-C , 53-C ) : 1.4023 B( 52-C , 57-C ) : 1.3926 B( 53-C , 54-C ) : 1.3554 B( 53-C , 61-C ) : 1.1365 B( 54-C , 55-C ) : 1.3664 B( 54-C , 62-H ) : 0.9590 B( 55-C , 56-C ) : 1.3291 B( 55-C , 59-C ) : 1.0879 B( 56-C , 57-C ) : 1.3904 B( 56-C , 60-H ) : 0.9654 B( 57-C , 58-C ) : 1.1359 B( 58-C ,105-H ) : 0.9164 B( 58-C ,106-H ) : 0.9163 B( 58-C ,107-H ) : 0.9326 B( 59-C ,111-H ) : 0.9442 B( 59-C ,112-H ) : 0.9368 B( 59-C ,113-H ) : 0.9333 B( 61-C ,108-H ) : 0.9175 B( 61-C ,109-H ) : 0.9174 B( 61-C ,110-H ) : 0.9341 B( 63-C , 81-H ) : 0.9189 B( 63-C , 82-H ) : 0.9336 B( 63-C , 83-H ) : 0.9181 B( 65-C , 78-H ) : 0.9421 B( 65-C , 79-H ) : 0.9310 B( 65-C , 80-H ) : 0.9392 B( 67-C , 84-H ) : 0.9332 B( 67-C , 85-H ) : 0.9172 B( 67-C , 86-H ) : 0.9166 B( 68-C , 90-H ) : 0.9183 B( 68-C , 91-H ) : 0.9159 B( 68-C , 92-H ) : 0.9339 B( 70-C , 87-H ) : 0.9431 B( 70-C , 88-H ) : 0.9314 B( 70-C , 89-H ) : 0.9385 B( 72-C , 93-H ) : 0.9164 B( 72-C , 94-H ) : 0.9327 B( 72-C , 95-H ) : 0.9170 B( 73-C , 99-H ) : 0.9177 B( 73-C ,100-H ) : 0.9183 B( 73-C ,101-H ) : 0.9335 B( 74-C , 96-H ) : 0.9431 B( 74-C , 97-H ) : 0.9381 B( 74-C , 98-H ) : 0.9316 B( 76-C ,102-H ) : 0.9182 B( 76-C ,103-H ) : 0.9335 B( 76-C ,104-H ) : 0.9160 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 17 min 13 sec Total time .... 1033.879 sec Sum of individual times .... 1020.554 sec ( 98.7%) Fock matrix formation .... 971.502 sec ( 94.0%) Split-RI-J .... 121.444 sec ( 12.5% of F) Chain of spheres X .... 701.317 sec ( 72.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 36.103 sec ( 3.7% of F) Basis function eval. .... 4.336 sec ( 12.0% of XC) Density eval. .... 10.185 sec ( 28.2% of XC) XC-Functional eval. .... 0.470 sec ( 1.3% of XC) XC-Potential eval. .... 9.421 sec ( 26.1% of XC) Diagonalization .... 26.021 sec ( 2.5%) Density matrix formation .... 1.459 sec ( 0.1%) Population analysis .... 1.363 sec ( 0.1%) Initial guess .... 1.891 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 8.817 sec ( 0.9%) Grid generation .... 9.501 sec ( 0.9%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -3716.421134156474 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 010_Freq_O.gbw Electron density file ... 010_Freq_O.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.008276, 0.005469 -0.216191) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.06785 0.17875 0.95854 Nuclear contribution : -0.05911 -0.16956 -2.28786 ----------------------------------------- Total Dipole Moment : 0.00874 0.00919 -1.32932 ----------------------------------------- Magnitude (a.u.) : 1.32938 Magnitude (Debye) : 3.37900 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.001258 0.001253 0.000738 Rotational constants in MHz : 37.726128 37.557489 22.121572 Dipole components along the rotational axes: x,y,z [a.u.] : 0.013340 0.003398 -1.329305 x,y,z [Debye]: 0.033909 0.008638 -3.378824 ************************************************************ * 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 ... 114 Basis set dimensions ... 1107 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 ( 0.3 sec) Building xc-kernel on the final grid ... done ( 0.5 sec) done ( 2.6 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 2069.5 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 8.9 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 4.7 sec) IBatch 2 (of 2): done ( 490.1 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 123.1 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 13.3 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 31.8 sec) Calculating energy weighted overlap derivatives ... done ( 3.7 sec) Two electron integral derivatives (RI) ... done ( 1225.1 sec) Exchange-correlation integral derivatives ... done ( 532.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 50.9 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 2020.2 sec) XC Response fock operator R(S(x)) ... done ( 331.4 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 1.3 sec) Transforming and finalizing RHSs ... done ( 187.0 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.163244100018 CP-SCF ITERATION 2: 0.018115979608 CP-SCF ITERATION 3: 0.008582206068 CP-SCF ITERATION 4: 0.001780935558 CP-SCF ITERATION 5: 0.000349350802 CP-SCF ITERATION 6: 0.000063374964 CP-SCF ITERATION 7: 0.000016953775 CP-SCF ITERATION 8: 0.000008112424 CP-SCF ITERATION 9: 0.000002215117 CP-SCF ITERATION 10: 0.000000337567 CP-SCF ITERATION 11: 0.000000055217 CP-SCF ITERATION 12: 0.000000010904 CP-SCF ITERATION 13: 0.000000009787 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.010002792664 CP-SCF ITERATION 2: 0.001791808230 CP-SCF ITERATION 3: 0.000511098942 CP-SCF ITERATION 4: 0.000086638954 CP-SCF ITERATION 5: 0.000014924947 CP-SCF ITERATION 6: 0.000002277309 CP-SCF ITERATION 7: 0.000000195693 CP-SCF ITERATION 8: 0.000000033403 CP-SCF ITERATION 9: 0.000000009842 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001266679553 CP-SCF ITERATION 2: 0.000180095133 CP-SCF ITERATION 3: 0.000096662479 CP-SCF ITERATION 4: 0.000012277047 CP-SCF ITERATION 5: 0.000000781123 CP-SCF ITERATION 6: 0.000000146580 CP-SCF ITERATION 7: 0.000000015446 CP-SCF ITERATION 8: 0.000000009828 ... done ( 20901.5 sec) Forming perturbed density Hessian contributions ... done ( 36.9 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 ( 31.9 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 2.6 sec) 2nd integral derivative contribs (RI) ... done ( 1632.9 sec) Exchange-correlation Hessian ... done ( 158.2 sec) Dipol derivatives ... done ( 142.7 sec) Total SCF Hessian time: 0 days 8 hours 28 min 57 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 14286.5 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: -31.66 cm**-1 ***imaginary mode*** 7: -21.02 cm**-1 ***imaginary mode*** 8: -17.18 cm**-1 ***imaginary mode*** 9: 6.47 cm**-1 10: 7.83 cm**-1 11: 9.59 cm**-1 12: 16.69 cm**-1 13: 19.76 cm**-1 14: 22.30 cm**-1 15: 25.96 cm**-1 16: 27.49 cm**-1 17: 29.76 cm**-1 18: 30.15 cm**-1 19: 38.33 cm**-1 20: 39.80 cm**-1 21: 45.38 cm**-1 22: 58.89 cm**-1 23: 67.37 cm**-1 24: 70.76 cm**-1 25: 73.98 cm**-1 26: 75.74 cm**-1 27: 80.26 cm**-1 28: 84.71 cm**-1 29: 89.56 cm**-1 30: 94.56 cm**-1 31: 95.91 cm**-1 32: 103.05 cm**-1 33: 110.42 cm**-1 34: 112.09 cm**-1 35: 115.37 cm**-1 36: 121.66 cm**-1 37: 122.46 cm**-1 38: 125.63 cm**-1 39: 146.30 cm**-1 40: 148.64 cm**-1 41: 149.11 cm**-1 42: 150.49 cm**-1 43: 160.39 cm**-1 44: 185.00 cm**-1 45: 188.63 cm**-1 46: 191.18 cm**-1 47: 192.60 cm**-1 48: 195.26 cm**-1 49: 197.20 cm**-1 50: 228.85 cm**-1 51: 229.60 cm**-1 52: 229.89 cm**-1 53: 230.29 cm**-1 54: 236.29 cm**-1 55: 250.08 cm**-1 56: 266.93 cm**-1 57: 267.53 cm**-1 58: 275.70 cm**-1 59: 276.62 cm**-1 60: 276.81 cm**-1 61: 277.05 cm**-1 62: 281.74 cm**-1 63: 290.54 cm**-1 64: 291.71 cm**-1 65: 295.42 cm**-1 66: 298.37 cm**-1 67: 300.06 cm**-1 68: 309.13 cm**-1 69: 311.78 cm**-1 70: 315.58 cm**-1 71: 323.50 cm**-1 72: 329.03 cm**-1 73: 358.76 cm**-1 74: 359.61 cm**-1 75: 379.58 cm**-1 76: 388.34 cm**-1 77: 393.83 cm**-1 78: 400.95 cm**-1 79: 432.43 cm**-1 80: 433.67 cm**-1 81: 443.35 cm**-1 82: 462.17 cm**-1 83: 464.83 cm**-1 84: 482.98 cm**-1 85: 483.41 cm**-1 86: 484.89 cm**-1 87: 489.38 cm**-1 88: 501.24 cm**-1 89: 524.66 cm**-1 90: 524.79 cm**-1 91: 525.11 cm**-1 92: 525.72 cm**-1 93: 528.14 cm**-1 94: 528.32 cm**-1 95: 528.51 cm**-1 96: 528.73 cm**-1 97: 561.00 cm**-1 98: 574.87 cm**-1 99: 575.68 cm**-1 100: 577.93 cm**-1 101: 584.12 cm**-1 102: 585.42 cm**-1 103: 586.46 cm**-1 104: 588.40 cm**-1 105: 599.67 cm**-1 106: 601.54 cm**-1 107: 609.25 cm**-1 108: 610.02 cm**-1 109: 614.01 cm**-1 110: 616.05 cm**-1 111: 617.90 cm**-1 112: 627.43 cm**-1 113: 670.65 cm**-1 114: 684.95 cm**-1 115: 685.83 cm**-1 116: 692.78 cm**-1 117: 739.54 cm**-1 118: 743.09 cm**-1 119: 752.11 cm**-1 120: 752.29 cm**-1 121: 759.75 cm**-1 122: 760.23 cm**-1 123: 763.45 cm**-1 124: 780.72 cm**-1 125: 813.05 cm**-1 126: 827.15 cm**-1 127: 829.89 cm**-1 128: 832.43 cm**-1 129: 833.09 cm**-1 130: 840.23 cm**-1 131: 841.90 cm**-1 132: 857.90 cm**-1 133: 864.68 cm**-1 134: 872.71 cm**-1 135: 873.68 cm**-1 136: 876.41 cm**-1 137: 879.05 cm**-1 138: 880.36 cm**-1 139: 882.45 cm**-1 140: 883.53 cm**-1 141: 906.03 cm**-1 142: 906.11 cm**-1 143: 906.52 cm**-1 144: 906.98 cm**-1 145: 937.34 cm**-1 146: 940.52 cm**-1 147: 942.16 cm**-1 148: 942.38 cm**-1 149: 943.15 cm**-1 150: 952.54 cm**-1 151: 953.19 cm**-1 152: 953.32 cm**-1 153: 953.97 cm**-1 154: 976.78 cm**-1 155: 977.68 cm**-1 156: 977.86 cm**-1 157: 979.67 cm**-1 158: 1022.39 cm**-1 159: 1022.73 cm**-1 160: 1022.95 cm**-1 161: 1024.34 cm**-1 162: 1025.06 cm**-1 163: 1026.27 cm**-1 164: 1026.35 cm**-1 165: 1028.02 cm**-1 166: 1029.92 cm**-1 167: 1030.00 cm**-1 168: 1031.60 cm**-1 169: 1032.46 cm**-1 170: 1041.63 cm**-1 171: 1042.16 cm**-1 172: 1042.96 cm**-1 173: 1044.49 cm**-1 174: 1045.15 cm**-1 175: 1045.62 cm**-1 176: 1046.57 cm**-1 177: 1047.84 cm**-1 178: 1047.92 cm**-1 179: 1048.46 cm**-1 180: 1048.50 cm**-1 181: 1048.81 cm**-1 182: 1050.35 cm**-1 183: 1050.67 cm**-1 184: 1050.73 cm**-1 185: 1051.46 cm**-1 186: 1056.07 cm**-1 187: 1056.16 cm**-1 188: 1056.51 cm**-1 189: 1056.60 cm**-1 190: 1061.32 cm**-1 191: 1064.27 cm**-1 192: 1064.86 cm**-1 193: 1079.51 cm**-1 194: 1181.30 cm**-1 195: 1181.67 cm**-1 196: 1182.10 cm**-1 197: 1182.16 cm**-1 198: 1199.32 cm**-1 199: 1227.48 cm**-1 200: 1227.73 cm**-1 201: 1253.66 cm**-1 202: 1255.00 cm**-1 203: 1255.09 cm**-1 204: 1255.15 cm**-1 205: 1256.38 cm**-1 206: 1265.35 cm**-1 207: 1270.34 cm**-1 208: 1271.79 cm**-1 209: 1289.90 cm**-1 210: 1333.01 cm**-1 211: 1333.59 cm**-1 212: 1334.18 cm**-1 213: 1335.59 cm**-1 214: 1340.53 cm**-1 215: 1347.14 cm**-1 216: 1348.33 cm**-1 217: 1369.23 cm**-1 218: 1369.95 cm**-1 219: 1370.00 cm**-1 220: 1370.51 cm**-1 221: 1371.52 cm**-1 222: 1375.65 cm**-1 223: 1376.18 cm**-1 224: 1376.63 cm**-1 225: 1377.49 cm**-1 226: 1385.33 cm**-1 227: 1385.76 cm**-1 228: 1385.88 cm**-1 229: 1386.30 cm**-1 230: 1390.00 cm**-1 231: 1390.89 cm**-1 232: 1395.21 cm**-1 233: 1395.29 cm**-1 234: 1395.56 cm**-1 235: 1395.60 cm**-1 236: 1411.81 cm**-1 237: 1413.54 cm**-1 238: 1414.40 cm**-1 239: 1416.74 cm**-1 240: 1416.98 cm**-1 241: 1417.98 cm**-1 242: 1431.18 cm**-1 243: 1431.43 cm**-1 244: 1431.49 cm**-1 245: 1431.58 cm**-1 246: 1431.94 cm**-1 247: 1432.39 cm**-1 248: 1433.08 cm**-1 249: 1433.58 cm**-1 250: 1433.89 cm**-1 251: 1434.34 cm**-1 252: 1434.45 cm**-1 253: 1434.57 cm**-1 254: 1434.86 cm**-1 255: 1435.09 cm**-1 256: 1436.14 cm**-1 257: 1436.96 cm**-1 258: 1441.48 cm**-1 259: 1442.35 cm**-1 260: 1442.57 cm**-1 261: 1442.91 cm**-1 262: 1484.34 cm**-1 263: 1484.53 cm**-1 264: 1484.58 cm**-1 265: 1484.60 cm**-1 266: 1508.47 cm**-1 267: 1508.77 cm**-1 268: 1509.09 cm**-1 269: 1515.54 cm**-1 270: 1525.62 cm**-1 271: 1525.79 cm**-1 272: 1538.44 cm**-1 273: 1555.03 cm**-1 274: 1567.80 cm**-1 275: 1582.42 cm**-1 276: 1582.48 cm**-1 277: 1594.03 cm**-1 278: 1604.75 cm**-1 279: 1605.26 cm**-1 280: 1625.88 cm**-1 281: 1634.63 cm**-1 282: 1634.84 cm**-1 283: 1634.94 cm**-1 284: 1635.10 cm**-1 285: 1645.33 cm**-1 286: 1676.13 cm**-1 287: 1676.31 cm**-1 288: 1676.40 cm**-1 289: 1676.70 cm**-1 290: 3012.48 cm**-1 291: 3013.09 cm**-1 292: 3013.12 cm**-1 293: 3014.46 cm**-1 294: 3015.02 cm**-1 295: 3015.12 cm**-1 296: 3015.51 cm**-1 297: 3017.85 cm**-1 298: 3021.27 cm**-1 299: 3022.27 cm**-1 300: 3022.46 cm**-1 301: 3023.37 cm**-1 302: 3093.97 cm**-1 303: 3094.30 cm**-1 304: 3095.07 cm**-1 305: 3095.89 cm**-1 306: 3096.12 cm**-1 307: 3096.40 cm**-1 308: 3096.45 cm**-1 309: 3100.15 cm**-1 310: 3102.54 cm**-1 311: 3104.24 cm**-1 312: 3104.30 cm**-1 313: 3105.64 cm**-1 314: 3126.73 cm**-1 315: 3127.01 cm**-1 316: 3127.95 cm**-1 317: 3128.50 cm**-1 318: 3128.52 cm**-1 319: 3129.04 cm**-1 320: 3129.20 cm**-1 321: 3130.27 cm**-1 322: 3135.47 cm**-1 323: 3135.78 cm**-1 324: 3135.85 cm**-1 325: 3136.00 cm**-1 326: 3160.20 cm**-1 327: 3161.11 cm**-1 328: 3161.58 cm**-1 329: 3164.37 cm**-1 330: 3166.86 cm**-1 331: 3167.01 cm**-1 332: 3167.16 cm**-1 333: 3168.15 cm**-1 334: 3247.60 cm**-1 335: 3247.69 cm**-1 336: 3248.09 cm**-1 337: 3248.28 cm**-1 338: 3264.78 cm**-1 339: 3265.11 cm**-1 340: 3265.27 cm**-1 341: 3265.47 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 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( 0.182954 0.013008 -10.175190) 118: 743.09 0.739616 ( -0.103996 0.240128 -0.819231) 119: 752.11 32.541394 ( 1.483511 -5.504658 0.198325) 120: 752.29 37.964387 ( -5.935660 -1.634638 -0.245546) 121: 759.75 0.066980 ( -0.256002 -0.037084 -0.008237) 122: 760.23 1.198692 ( 0.605653 -0.911093 -0.042265) 123: 763.45 0.147670 ( -0.363609 -0.083853 -0.091799) 124: 780.72 0.052678 ( -0.109303 -0.064811 0.191130) 125: 813.05 0.007087 ( -0.039995 -0.073303 0.010671) 126: 827.15 0.042913 ( 0.069958 -0.174693 0.086612) 127: 829.89 9.764990 ( 2.138974 1.990823 1.107431) 128: 832.43 1.098141 ( 0.132411 0.104282 -1.034279) 129: 833.09 105.605733 ( -0.295636 -0.371483 10.265492) 130: 840.23 42.061853 ( 4.514924 4.647125 0.285558) 131: 841.90 45.660650 ( 4.713421 -4.838803 -0.174063) 132: 857.90 0.067470 ( 0.042045 -0.255880 0.015073) 133: 864.68 0.023357 ( -0.022458 -0.021192 0.149677) 134: 872.71 3.287158 ( 0.291167 1.788989 0.043567) 135: 873.68 2.235448 ( 1.411319 -0.484386 -0.094847) 136: 876.41 0.027183 ( 0.140279 0.085415 0.014466) 137: 879.05 0.205022 ( -0.236186 -0.181942 0.340787) 138: 880.36 0.493332 ( 0.324119 0.602741 -0.158056) 139: 882.45 19.525446 ( -4.388689 -0.511757 -0.054434) 140: 883.53 22.187840 ( 0.297418 -4.700128 -0.090459) 141: 906.03 0.025472 ( -0.007359 -0.135151 -0.084572) 142: 906.11 0.034740 ( 0.154660 0.100989 -0.024926) 143: 906.52 0.034887 ( 0.129155 -0.051938 -0.124531) 144: 906.98 0.012139 ( -0.010545 0.094782 0.055173) 145: 937.34 82.420299 ( -0.098621 -0.080725 9.077668) 146: 940.52 0.902080 ( 0.242231 0.288079 0.872018) 147: 942.16 0.311783 ( 0.224251 0.510568 -0.028530) 148: 942.38 1.414615 ( -1.130843 0.362900 -0.064133) 149: 943.15 0.591449 ( -0.013013 0.751825 -0.161365) 150: 952.54 4.857110 ( -0.506769 -0.731592 -2.016201) 151: 953.19 2.775367 ( 1.123981 -1.227379 0.074661) 152: 953.32 0.886248 ( -0.398024 -0.334966 0.784616) 153: 953.97 0.989795 ( -0.660677 -0.401290 -0.626313) 154: 976.78 0.764916 ( 0.797518 0.153332 -0.324607) 155: 977.68 10.038481 ( 1.549003 -2.763586 -0.040814) 156: 977.86 8.383345 ( 2.434346 1.532924 0.327791) 157: 979.67 0.266011 ( 0.073144 0.473888 -0.189976) 158: 1022.39 36.131283 ( -3.329613 3.672643 -3.399508) 159: 1022.73 44.693506 ( 4.936892 3.327631 -3.040967) 160: 1022.95 41.878434 ( -3.323358 4.601398 3.108193) 161: 1024.34 0.996538 ( 0.351440 0.838839 -0.411554) 162: 1025.06 96.297165 ( -7.122135 -6.748860 -0.158903) 163: 1026.27 172.889263 ( -7.649859 10.694265 0.040167) 164: 1026.35 102.585077 ( -8.828314 -4.597893 -1.872251) 165: 1028.02 3.074965 ( 0.000454 -1.048610 1.405483) 166: 1029.92 1.911725 ( 1.116381 0.483460 -0.657028) 167: 1030.00 3.936913 ( 1.671420 0.218109 -1.046756) 168: 1031.60 68.022864 ( -5.289402 -6.281921 0.763256) 169: 1032.46 64.373260 ( 5.708233 -5.637407 0.094719) 170: 1041.63 55.070210 ( -3.401569 -6.593440 -0.161504) 171: 1042.16 40.639453 ( -5.565927 3.105079 -0.135637) 172: 1042.96 6.529584 ( -2.271412 1.131517 0.299900) 173: 1044.49 40.889278 ( -6.341269 -0.810154 0.145723) 174: 1045.15 31.456319 ( -3.856076 -4.055165 -0.377677) 175: 1045.62 31.456256 ( 3.562067 -4.331867 -0.053516) 176: 1046.57 1.821835 ( -1.324069 -0.261977 0.006615) 177: 1047.84 1.417774 ( 0.111033 0.972800 -0.677574) 178: 1047.92 1.006151 ( -0.692259 -0.667239 -0.285869) 179: 1048.46 0.074878 ( -0.140621 -0.132387 0.193849) 180: 1048.50 0.288739 ( -0.013257 0.121533 -0.523252) 181: 1048.81 4.626710 ( 0.421759 -0.021588 -2.109114) 182: 1050.35 11.393353 ( 1.543453 2.790282 1.106993) 183: 1050.67 17.762662 ( 4.060273 -1.119294 0.154991) 184: 1050.73 0.955366 ( -0.752191 -0.266611 -0.564352) 185: 1051.46 3.783913 ( 0.724186 0.794821 1.621027) 186: 1056.07 0.840818 ( 0.034867 0.371713 -0.837515) 187: 1056.16 0.230973 ( -0.412576 0.131792 -0.208289) 188: 1056.51 0.475595 ( -0.194994 -0.284572 0.597153) 189: 1056.60 0.349299 ( 0.073493 0.119639 0.574094) 190: 1061.32 0.295890 ( 0.220129 -0.146263 -0.475437) 191: 1064.27 34.449571 ( 4.432388 -3.846939 -0.067582) 192: 1064.86 35.405673 ( -3.976432 -4.422622 -0.184608) 193: 1079.51 0.075720 ( 0.084110 0.117793 -0.234030) 194: 1181.30 0.017157 ( 0.096331 0.070919 -0.053365) 195: 1181.67 0.415366 ( -0.078438 -0.101012 0.631672) 196: 1182.10 0.041009 ( -0.150391 0.129266 -0.041005) 197: 1182.16 0.303729 ( 0.124076 -0.121154 -0.523121) 198: 1199.32 8.382608 ( 0.028338 -0.048491 -2.894728) 199: 1227.48 65.624454 ( -1.559004 -7.949438 -0.019874) 200: 1227.73 66.416194 ( -7.999545 1.556745 -0.003915) 201: 1253.66 0.108063 ( -0.213824 -0.076377 -0.237716) 202: 1255.00 0.592945 ( -0.490259 -0.258436 0.534604) 203: 1255.09 0.565245 ( 0.387136 -0.625756 0.154272) 204: 1255.15 0.219786 ( 0.234273 -0.209535 0.347847) 205: 1256.38 0.058279 ( -0.216744 -0.051239 -0.093141) 206: 1265.35 0.001882 ( 0.018731 0.038635 0.006194) 207: 1270.34 1.420159 ( 0.682063 0.977132 -0.012740) 208: 1271.79 2.644331 ( 1.274183 -1.010340 -0.000608) 209: 1289.90 0.747009 ( -0.088477 -0.028561 0.859281) 210: 1333.01 0.171545 ( -0.309012 0.268629 -0.062414) 211: 1333.59 0.258167 ( 0.449494 0.213089 -0.103514) 212: 1334.18 0.176704 ( -0.131265 0.130028 0.377579) 213: 1335.59 0.740497 ( -0.188914 -0.035966 -0.838758) 214: 1340.53 0.005836 ( -0.028627 -0.060912 -0.036137) 215: 1347.14 14.885221 ( 2.735098 -2.721091 -0.010986) 216: 1348.33 16.372493 ( -2.919828 -2.800930 -0.043490) 217: 1369.23 2.288329 ( 0.675439 0.639562 -1.192926) 218: 1369.95 2.541102 ( -0.843808 0.803664 -1.087757) 219: 1370.00 2.357879 ( 0.576818 0.637640 1.272232) 220: 1370.51 3.735792 ( 0.504578 -0.499686 -1.797639) 221: 1371.52 0.010647 ( -0.088007 -0.046105 -0.027858) 222: 1375.65 6.107921 ( 1.859386 -1.627429 -0.045614) 223: 1376.18 8.296083 ( 1.430536 2.453147 0.481372) 224: 1376.63 2.143057 ( 0.307929 0.201362 1.416930) 225: 1377.49 0.810522 ( -0.278114 -0.797211 0.312458) 226: 1385.33 0.684739 ( -0.228228 -0.247040 0.756057) 227: 1385.76 1.068964 ( 0.002605 0.369996 0.965433) 228: 1385.88 0.666486 ( 0.356251 -0.100811 0.727605) 229: 1386.30 0.907842 ( 0.019067 -0.144604 -0.941577) 230: 1390.00 75.472887 ( 6.775158 5.434382 -0.193964) 231: 1390.89 80.606769 ( 5.951539 -6.721167 0.108922) 232: 1395.21 1.716047 ( -1.113704 -0.538808 -0.430578) 233: 1395.29 1.190905 ( -0.384325 1.019812 0.056412) 234: 1395.56 1.571661 ( -1.136133 0.289644 -0.443812) 235: 1395.60 5.966872 ( -1.122113 2.059456 0.682916) 236: 1411.81 6.870818 ( 0.101044 -0.087515 2.617814) 237: 1413.54 1.074882 ( 0.016345 0.204410 -1.016283) 238: 1414.40 9.465791 ( -0.284900 -0.725757 2.976222) 239: 1416.74 6.141986 ( -0.654950 -0.370019 2.361379) 240: 1416.98 10.164088 ( 0.189105 -0.636414 3.118221) 241: 1417.98 11.188384 ( -0.109265 -0.735315 3.261251) 242: 1431.18 32.497573 ( 4.111322 3.943253 0.212981) 243: 1431.43 35.302186 ( -1.784842 -5.667077 -0.027596) 244: 1431.49 40.140657 ( -6.162706 1.467994 -0.081879) 245: 1431.58 24.055200 ( 3.200094 -3.699225 -0.361018) 246: 1431.94 2.888074 ( -1.470755 -0.711382 -0.467857) 247: 1432.39 10.962896 ( -0.105493 -3.307951 0.096042) 248: 1433.08 27.176738 ( -5.055668 -0.670395 1.080524) 249: 1433.58 25.569227 ( 0.440905 -4.958250 -0.889146) 250: 1433.89 58.054130 ( -1.230186 -7.511871 -0.335509) 251: 1434.34 37.975524 ( 6.081604 0.946752 0.305410) 252: 1434.45 5.045741 ( -1.194665 1.829908 0.519569) 253: 1434.57 89.099180 ( 8.915032 -3.044504 0.593615) 254: 1434.86 21.203494 ( -2.955927 -3.482820 -0.579618) 255: 1435.09 15.068907 ( 0.752235 -3.808279 0.007861) 256: 1436.14 19.895151 ( 0.089633 -3.984729 2.002261) 257: 1436.96 19.290670 ( 0.715810 0.126808 -4.331536) 258: 1441.48 4.432494 ( -0.633007 -1.538438 -1.290351) 259: 1442.35 1.356322 ( 0.181003 -1.098546 -0.341695) 260: 1442.57 5.156393 ( -1.909597 1.153404 0.423663) 261: 1442.91 3.296171 ( 0.957343 -1.469304 0.469906) 262: 1484.34 48.279077 ( -1.119597 1.681502 -6.648168) 263: 1484.53 72.708349 ( 1.187588 -1.680383 -8.274920) 264: 1484.58 13.438026 ( 2.110546 0.988039 2.829735) 265: 1484.60 28.624322 ( 0.717170 1.165877 -5.172110) 266: 1508.47 10.263542 ( -1.002927 -2.985493 -0.586949) 267: 1508.77 58.426129 ( -6.451850 -4.096108 0.147181) 268: 1509.09 62.743826 ( -4.760542 6.328545 -0.174867) 269: 1515.54 4.512270 ( 0.121771 0.094651 2.118604) 270: 1525.62 0.516675 ( 0.680766 0.228167 -0.034254) 271: 1525.79 0.998416 ( -0.427732 0.902965 -0.010725) 272: 1538.44 0.037255 ( 0.032536 -0.060559 0.180358) 273: 1555.03 0.077248 ( 0.049907 0.019792 0.272700) 274: 1567.80 0.003466 ( 0.034516 0.029841 -0.037210) 275: 1582.42 9.876165 ( -2.018756 2.403835 -0.149548) 276: 1582.48 6.770506 ( 2.027395 1.625661 -0.131922) 277: 1594.03 0.009817 ( -0.085741 -0.041457 -0.027332) 278: 1604.75 11.538050 ( 2.608511 2.174968 0.056895) 279: 1605.26 8.484616 ( 1.747149 -2.330084 0.052855) 280: 1625.88 0.220845 ( -0.049751 0.006300 0.467258) 281: 1634.63 41.857235 ( -0.584512 0.872277 -6.383942) 282: 1634.84 15.618807 ( 0.560612 0.816809 3.825878) 283: 1634.94 29.523749 ( 1.235392 0.709043 -5.243550) 284: 1635.10 9.697968 ( -0.542234 0.834759 2.950784) 285: 1645.33 0.047604 ( -0.080007 -0.016870 -0.202283) 286: 1676.13 39.152114 ( -4.440592 3.917896 2.020728) 287: 1676.31 40.435364 ( -2.910706 -5.334573 1.872295) 288: 1676.40 38.292019 ( -5.193089 2.883905 -1.734051) 289: 1676.70 37.258707 ( -3.996808 -4.419647 -1.323235) 290: 3012.48 45.206525 ( 5.106848 4.373363 -0.017933) 291: 3013.09 13.772406 ( 0.775619 1.052512 -3.473189) 292: 3013.12 28.081248 ( -3.197860 -2.763353 -3.196689) 293: 3014.46 36.954291 ( 4.119659 -4.126291 -1.719425) 294: 3015.02 22.290256 ( -2.468829 2.406764 -3.225310) 295: 3015.12 32.384503 ( 4.043118 3.298269 -2.271370) 296: 3015.51 37.666205 ( 3.835697 -4.435297 -1.811566) 297: 3017.85 21.393187 ( -1.906573 2.383843 -3.474976) 298: 3021.27 20.010361 ( 1.043677 -0.823078 -4.271258) 299: 3022.27 20.822839 ( -0.913296 -1.119148 -4.328538) 300: 3022.46 21.237624 ( -0.809972 -0.931200 4.440094) 301: 3023.37 22.313279 ( 0.636428 -0.764811 4.617716) 302: 3093.97 6.425087 ( 1.831055 -1.749240 0.111741) 303: 3094.30 6.390164 ( 1.780701 -1.754870 -0.373763) 304: 3095.07 9.422574 ( -1.797045 -2.465326 0.339661) 305: 3095.89 5.180572 ( 1.618253 1.595566 -0.126489) 306: 3096.12 9.998965 ( -1.288922 2.877135 -0.244412) 307: 3096.40 11.847066 ( 0.801884 -3.314148 -0.469542) 308: 3096.45 10.243719 ( -2.908282 -1.289186 0.351584) 309: 3100.15 5.142061 ( 1.491977 1.621524 0.535468) 310: 3102.54 6.670938 ( -1.793915 -1.857650 -0.044112) 311: 3104.24 5.719612 ( 1.759694 -1.616825 -0.094692) 312: 3104.30 6.161837 ( 1.753855 -1.754931 -0.077756) 313: 3105.64 6.264832 ( 1.674404 1.858405 0.086801) 314: 3126.73 12.931379 ( -0.273062 -0.299622 3.573100) 315: 3127.01 26.524369 ( 2.251336 -2.190006 4.081633) 316: 3127.95 14.620920 ( -1.724778 1.830933 2.879886) 317: 3128.50 19.813526 ( -2.801758 -3.132740 -1.466158) 318: 3128.52 29.032112 ( 0.789194 0.857230 -5.260650) 319: 3129.04 13.691333 ( -1.652245 -1.390696 -3.004560) 320: 3129.20 25.072866 ( 2.447298 -1.992077 -3.887831) 321: 3130.27 13.709068 ( 1.461896 -1.669415 2.963947) 322: 3135.47 27.568932 ( -3.541635 3.476749 1.714052) 323: 3135.78 25.696226 ( -2.653431 3.729902 -2.177925) 324: 3135.85 28.694418 ( 4.065284 3.218313 -1.345490) 325: 3136.00 21.796552 ( -3.051748 -3.017055 -1.838686) 326: 3160.20 24.210936 ( 1.036131 -0.985799 4.708032) 327: 3161.11 25.604846 ( 1.287172 -0.817803 -4.824856) 328: 3161.58 24.706550 ( 0.886440 1.266834 -4.723971) 329: 3164.37 26.041661 ( 0.815410 0.947060 4.947711) 330: 3166.86 29.159526 ( -3.421107 3.624102 2.078807) 331: 3167.01 24.688782 ( -3.222718 2.998088 -2.305285) 332: 3167.16 26.416661 ( -3.366249 -3.392958 -1.890201) 333: 3168.15 25.695160 ( -3.284628 -3.417083 1.797199) 334: 3247.60 0.048275 ( -0.049211 -0.214078 -0.004882) 335: 3247.69 0.357383 ( -0.477293 0.320688 0.163505) 336: 3248.09 0.171057 ( 0.375728 0.145695 0.093050) 337: 3248.28 0.134656 ( -0.095759 0.330579 -0.127296) 338: 3264.78 0.251354 ( -0.008955 -0.500282 0.031489) 339: 3265.11 0.382350 ( -0.495716 0.369597 -0.003779) 340: 3265.27 0.543089 ( -0.359414 -0.643079 -0.018979) 341: 3265.47 0.289051 ( -0.518486 0.141855 0.010011) The first frequency considered to be a vibration is 9 The total number of vibrations considered is 333 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 852.91 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 6.47 E(vib) ... 0.58 freq. 7.83 E(vib) ... 0.58 freq. 9.59 E(vib) ... 0.58 freq. 16.69 E(vib) ... 0.57 freq. 19.76 E(vib) ... 0.56 freq. 22.30 E(vib) ... 0.56 freq. 25.96 E(vib) ... 0.56 freq. 27.49 E(vib) ... 0.55 freq. 29.76 E(vib) ... 0.55 freq. 30.15 E(vib) ... 0.55 freq. 38.33 E(vib) ... 0.54 freq. 39.80 E(vib) ... 0.54 freq. 45.38 E(vib) ... 0.53 freq. 58.89 E(vib) ... 0.51 freq. 67.37 E(vib) ... 0.50 freq. 70.76 E(vib) ... 0.50 freq. 73.98 E(vib) ... 0.49 freq. 75.74 E(vib) ... 0.49 freq. 80.26 E(vib) ... 0.49 freq. 84.71 E(vib) ... 0.48 freq. 89.56 E(vib) ... 0.47 freq. 94.56 E(vib) ... 0.47 freq. 95.91 E(vib) ... 0.47 freq. 103.05 E(vib) ... 0.46 freq. 110.42 E(vib) ... 0.45 freq. 112.09 E(vib) ... 0.45 freq. 115.37 E(vib) ... 0.44 freq. 121.66 E(vib) ... 0.44 freq. 122.46 E(vib) ... 0.43 freq. 125.63 E(vib) ... 0.43 freq. 146.30 E(vib) ... 0.41 freq. 148.64 E(vib) ... 0.41 freq. 149.11 E(vib) ... 0.40 freq. 150.49 E(vib) ... 0.40 freq. 160.39 E(vib) ... 0.39 freq. 185.00 E(vib) ... 0.37 freq. 188.63 E(vib) ... 0.36 freq. 191.18 E(vib) ... 0.36 freq. 192.60 E(vib) ... 0.36 freq. 195.26 E(vib) ... 0.36 freq. 197.20 E(vib) ... 0.35 freq. 228.85 E(vib) ... 0.32 freq. 229.60 E(vib) ... 0.32 freq. 229.89 E(vib) ... 0.32 freq. 230.29 E(vib) ... 0.32 freq. 236.29 E(vib) ... 0.32 freq. 250.08 E(vib) ... 0.31 freq. 266.93 E(vib) ... 0.29 freq. 267.53 E(vib) ... 0.29 freq. 275.70 E(vib) ... 0.28 freq. 276.62 E(vib) ... 0.28 freq. 276.81 E(vib) ... 0.28 freq. 277.05 E(vib) ... 0.28 freq. 281.74 E(vib) ... 0.28 freq. 290.54 E(vib) ... 0.27 freq. 291.71 E(vib) ... 0.27 freq. 295.42 E(vib) ... 0.27 freq. 298.37 E(vib) ... 0.26 freq. 300.06 E(vib) ... 0.26 freq. 309.13 E(vib) ... 0.26 freq. 311.78 E(vib) ... 0.25 freq. 315.58 E(vib) ... 0.25 freq. 323.50 E(vib) ... 0.25 freq. 329.03 E(vib) ... 0.24 freq. 358.76 E(vib) ... 0.22 freq. 359.61 E(vib) ... 0.22 freq. 379.58 E(vib) ... 0.21 freq. 388.34 E(vib) ... 0.20 freq. 393.83 E(vib) ... 0.20 freq. 400.95 E(vib) ... 0.19 freq. 432.43 E(vib) ... 0.18 freq. 433.67 E(vib) ... 0.17 freq. 443.35 E(vib) ... 0.17 freq. 462.17 E(vib) ... 0.16 freq. 464.83 E(vib) ... 0.16 freq. 482.98 E(vib) ... 0.15 freq. 483.41 E(vib) ... 0.15 freq. 484.89 E(vib) ... 0.15 freq. 489.38 E(vib) ... 0.15 freq. 501.24 E(vib) ... 0.14 freq. 524.66 E(vib) ... 0.13 freq. 524.79 E(vib) ... 0.13 freq. 525.11 E(vib) ... 0.13 freq. 525.72 E(vib) ... 0.13 freq. 528.14 E(vib) ... 0.13 freq. 528.32 E(vib) ... 0.13 freq. 528.51 E(vib) ... 0.13 freq. 528.73 E(vib) ... 0.13 freq. 561.00 E(vib) ... 0.11 freq. 574.87 E(vib) ... 0.11 freq. 575.68 E(vib) ... 0.11 freq. 577.93 E(vib) ... 0.11 freq. 584.12 E(vib) ... 0.11 freq. 585.42 E(vib) ... 0.11 freq. 586.46 E(vib) ... 0.11 freq. 588.40 E(vib) ... 0.10 freq. 599.67 E(vib) ... 0.10 freq. 601.54 E(vib) ... 0.10 freq. 609.25 E(vib) ... 0.10 freq. 610.02 E(vib) ... 0.10 freq. 614.01 E(vib) ... 0.10 freq. 616.05 E(vib) ... 0.09 freq. 617.90 E(vib) ... 0.09 freq. 627.43 E(vib) ... 0.09 freq. 670.65 E(vib) ... 0.08 freq. 684.95 E(vib) ... 0.07 freq. 685.83 E(vib) ... 0.07 freq. 692.78 E(vib) ... 0.07 freq. 739.54 E(vib) ... 0.06 freq. 743.09 E(vib) ... 0.06 freq. 752.11 E(vib) ... 0.06 freq. 752.29 E(vib) ... 0.06 freq. 759.75 E(vib) ... 0.06 freq. 760.23 E(vib) ... 0.06 freq. 763.45 E(vib) ... 0.06 freq. 780.72 E(vib) ... 0.05 freq. 813.05 E(vib) ... 0.05 freq. 827.15 E(vib) ... 0.04 freq. 829.89 E(vib) ... 0.04 freq. 832.43 E(vib) ... 0.04 freq. 833.09 E(vib) ... 0.04 freq. 840.23 E(vib) ... 0.04 freq. 841.90 E(vib) ... 0.04 freq. 857.90 E(vib) ... 0.04 freq. 864.68 E(vib) ... 0.04 freq. 872.71 E(vib) ... 0.04 freq. 873.68 E(vib) ... 0.04 freq. 876.41 E(vib) ... 0.04 freq. 879.05 E(vib) ... 0.04 freq. 880.36 E(vib) ... 0.04 freq. 882.45 E(vib) ... 0.04 freq. 883.53 E(vib) ... 0.04 freq. 906.03 E(vib) ... 0.03 freq. 906.11 E(vib) ... 0.03 freq. 906.52 E(vib) ... 0.03 freq. 906.98 E(vib) ... 0.03 freq. 937.34 E(vib) ... 0.03 freq. 940.52 E(vib) ... 0.03 freq. 942.16 E(vib) ... 0.03 freq. 942.38 E(vib) ... 0.03 freq. 943.15 E(vib) ... 0.03 freq. 952.54 E(vib) ... 0.03 freq. 953.19 E(vib) ... 0.03 freq. 953.32 E(vib) ... 0.03 freq. 953.97 E(vib) ... 0.03 freq. 976.78 E(vib) ... 0.03 freq. 977.68 E(vib) ... 0.03 freq. 977.86 E(vib) ... 0.03 freq. 979.67 E(vib) ... 0.03 freq. 1022.39 E(vib) ... 0.02 freq. 1022.73 E(vib) ... 0.02 freq. 1022.95 E(vib) ... 0.02 freq. 1024.34 E(vib) ... 0.02 freq. 1025.06 E(vib) ... 0.02 freq. 1026.27 E(vib) ... 0.02 freq. 1026.35 E(vib) ... 0.02 freq. 1028.02 E(vib) ... 0.02 freq. 1029.92 E(vib) ... 0.02 freq. 1030.00 E(vib) ... 0.02 freq. 1031.60 E(vib) ... 0.02 freq. 1032.46 E(vib) ... 0.02 freq. 1041.63 E(vib) ... 0.02 freq. 1042.16 E(vib) ... 0.02 freq. 1042.96 E(vib) ... 0.02 freq. 1044.49 E(vib) ... 0.02 freq. 1045.15 E(vib) ... 0.02 freq. 1045.62 E(vib) ... 0.02 freq. 1046.57 E(vib) ... 0.02 freq. 1047.84 E(vib) ... 0.02 freq. 1047.92 E(vib) ... 0.02 freq. 1048.46 E(vib) ... 0.02 freq. 1048.50 E(vib) ... 0.02 freq. 1048.81 E(vib) ... 0.02 freq. 1050.35 E(vib) ... 0.02 freq. 1050.67 E(vib) ... 0.02 freq. 1050.73 E(vib) ... 0.02 freq. 1051.46 E(vib) ... 0.02 freq. 1056.07 E(vib) ... 0.02 freq. 1056.16 E(vib) ... 0.02 freq. 1056.51 E(vib) ... 0.02 freq. 1056.60 E(vib) ... 0.02 freq. 1061.32 E(vib) ... 0.02 freq. 1064.27 E(vib) ... 0.02 freq. 1064.86 E(vib) ... 0.02 freq. 1079.51 E(vib) ... 0.02 freq. 1181.30 E(vib) ... 0.01 freq. 1181.67 E(vib) ... 0.01 freq. 1182.10 E(vib) ... 0.01 freq. 1182.16 E(vib) ... 0.01 freq. 1199.32 E(vib) ... 0.01 freq. 1227.48 E(vib) ... 0.01 freq. 1227.73 E(vib) ... 0.01 freq. 1253.66 E(vib) ... 0.01 freq. 1255.00 E(vib) ... 0.01 freq. 1255.09 E(vib) ... 0.01 freq. 1255.15 E(vib) ... 0.01 freq. 1256.38 E(vib) ... 0.01 freq. 1265.35 E(vib) ... 0.01 freq. 1270.34 E(vib) ... 0.01 freq. 1271.79 E(vib) ... 0.01 freq. 1289.90 E(vib) ... 0.01 freq. 1333.01 E(vib) ... 0.01 freq. 1333.59 E(vib) ... 0.01 freq. 1334.18 E(vib) ... 0.01 freq. 1335.59 E(vib) ... 0.01 freq. 1340.53 E(vib) ... 0.01 freq. 1347.14 E(vib) ... 0.01 freq. 1348.33 E(vib) ... 0.01 freq. 1369.23 E(vib) ... 0.01 freq. 1369.95 E(vib) ... 0.01 freq. 1370.00 E(vib) ... 0.01 freq. 1370.51 E(vib) ... 0.01 freq. 1371.52 E(vib) ... 0.01 freq. 1375.65 E(vib) ... 0.01 freq. 1376.18 E(vib) ... 0.01 freq. 1376.63 E(vib) ... 0.01 freq. 1377.49 E(vib) ... 0.01 freq. 1385.33 E(vib) ... 0.00 freq. 1385.76 E(vib) ... 0.00 freq. 1385.88 E(vib) ... 0.00 freq. 1386.30 E(vib) ... 0.00 freq. 1390.00 E(vib) ... 0.00 freq. 1390.89 E(vib) ... 0.00 freq. 1395.21 E(vib) ... 0.00 freq. 1395.29 E(vib) ... 0.00 freq. 1395.56 E(vib) ... 0.00 freq. 1395.60 E(vib) ... 0.00 freq. 1411.81 E(vib) ... 0.00 freq. 1413.54 E(vib) ... 0.00 freq. 1414.40 E(vib) ... 0.00 freq. 1416.74 E(vib) ... 0.00 freq. 1416.98 E(vib) ... 0.00 freq. 1417.98 E(vib) ... 0.00 freq. 1431.18 E(vib) ... 0.00 freq. 1431.43 E(vib) ... 0.00 freq. 1431.49 E(vib) ... 0.00 freq. 1431.58 E(vib) ... 0.00 freq. 1431.94 E(vib) ... 0.00 freq. 1432.39 E(vib) ... 0.00 freq. 1433.08 E(vib) ... 0.00 freq. 1433.58 E(vib) ... 0.00 freq. 1433.89 E(vib) ... 0.00 freq. 1434.34 E(vib) ... 0.00 freq. 1434.45 E(vib) ... 0.00 freq. 1434.57 E(vib) ... 0.00 freq. 1434.86 E(vib) ... 0.00 freq. 1435.09 E(vib) ... 0.00 freq. 1436.14 E(vib) ... 0.00 freq. 1436.96 E(vib) ... 0.00 freq. 1441.48 E(vib) ... 0.00 freq. 1442.35 E(vib) ... 0.00 freq. 1442.57 E(vib) ... 0.00 freq. 1442.91 E(vib) ... 0.00 freq. 1484.34 E(vib) ... 0.00 freq. 1484.53 E(vib) ... 0.00 freq. 1484.58 E(vib) ... 0.00 freq. 1484.60 E(vib) ... 0.00 freq. 1508.47 E(vib) ... 0.00 freq. 1508.77 E(vib) ... 0.00 freq. 1509.09 E(vib) ... 0.00 freq. 1515.54 E(vib) ... 0.00 freq. 1525.62 E(vib) ... 0.00 freq. 1525.79 E(vib) ... 0.00 freq. 1538.44 E(vib) ... 0.00 freq. 1555.03 E(vib) ... 0.00 freq. 1567.80 E(vib) ... 0.00 freq. 1582.42 E(vib) ... 0.00 freq. 1582.48 E(vib) ... 0.00 freq. 1594.03 E(vib) ... 0.00 freq. 1604.75 E(vib) ... 0.00 freq. 1605.26 E(vib) ... 0.00 freq. 1625.88 E(vib) ... 0.00 freq. 1634.63 E(vib) ... 0.00 freq. 1634.84 E(vib) ... 0.00 freq. 1634.94 E(vib) ... 0.00 freq. 1635.10 E(vib) ... 0.00 freq. 1645.33 E(vib) ... 0.00 freq. 1676.13 E(vib) ... 0.00 freq. 1676.31 E(vib) ... 0.00 freq. 1676.40 E(vib) ... 0.00 freq. 1676.70 E(vib) ... 0.00 freq. 3012.48 E(vib) ... 0.00 freq. 3013.09 E(vib) ... 0.00 freq. 3013.12 E(vib) ... 0.00 freq. 3014.46 E(vib) ... 0.00 freq. 3015.02 E(vib) ... 0.00 freq. 3015.12 E(vib) ... 0.00 freq. 3015.51 E(vib) ... 0.00 freq. 3017.85 E(vib) ... 0.00 freq. 3021.27 E(vib) ... 0.00 freq. 3022.27 E(vib) ... 0.00 freq. 3022.46 E(vib) ... 0.00 freq. 3023.37 E(vib) ... 0.00 freq. 3093.97 E(vib) ... 0.00 freq. 3094.30 E(vib) ... 0.00 freq. 3095.07 E(vib) ... 0.00 freq. 3095.89 E(vib) ... 0.00 freq. 3096.12 E(vib) ... 0.00 freq. 3096.40 E(vib) ... 0.00 freq. 3096.45 E(vib) ... 0.00 freq. 3100.15 E(vib) ... 0.00 freq. 3102.54 E(vib) ... 0.00 freq. 3104.24 E(vib) ... 0.00 freq. 3104.30 E(vib) ... 0.00 freq. 3105.64 E(vib) ... 0.00 freq. 3126.73 E(vib) ... 0.00 freq. 3127.01 E(vib) ... 0.00 freq. 3127.95 E(vib) ... 0.00 freq. 3128.50 E(vib) ... 0.00 freq. 3128.52 E(vib) ... 0.00 freq. 3129.04 E(vib) ... 0.00 freq. 3129.20 E(vib) ... 0.00 freq. 3130.27 E(vib) ... 0.00 freq. 3135.47 E(vib) ... 0.00 freq. 3135.78 E(vib) ... 0.00 freq. 3135.85 E(vib) ... 0.00 freq. 3136.00 E(vib) ... 0.00 freq. 3160.20 E(vib) ... 0.00 freq. 3161.11 E(vib) ... 0.00 freq. 3161.58 E(vib) ... 0.00 freq. 3164.37 E(vib) ... 0.00 freq. 3166.86 E(vib) ... 0.00 freq. 3167.01 E(vib) ... 0.00 freq. 3167.16 E(vib) ... 0.00 freq. 3168.15 E(vib) ... 0.00 freq. 3247.60 E(vib) ... 0.00 freq. 3247.69 E(vib) ... 0.00 freq. 3248.09 E(vib) ... 0.00 freq. 3248.28 E(vib) ... 0.00 freq. 3264.78 E(vib) ... 0.00 freq. 3265.11 E(vib) ... 0.00 freq. 3265.27 E(vib) ... 0.00 freq. 3265.47 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 ... -3716.42113416 Eh Zero point energy ... 0.92520642 Eh 580.57 kcal/mol Thermal vibrational correction ... 0.05484038 Eh 34.41 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 -3715.43825481 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.05767293 Eh 36.19 kcal/mol Non-thermal (ZPE) correction 0.92520642 Eh 580.57 kcal/mol ----------------------------------------------------------------------- Total correction 0.98287935 Eh 616.76 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -3715.43825481 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -3715.43731060 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: 0.001258 0.001253 0.000738 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 ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.10095081 Eh 63.35 kcal/mol Rotational entropy ... 0.01922266 Eh 12.06 kcal/mol Translational entropy ... 0.02190700 Eh 13.75 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.14311775 Eh 89.81 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -3715.43731060 Eh Total entropy correction ... -0.14311775 Eh -89.81 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -3715.58042835 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.84070581 Eh 527.55 kcal/mol Timings for individual modules: Sum of individual times ... 31600.136 sec (= 526.669 min) GTO integral calculation ... 12.139 sec (= 0.202 min) 0.0 % SCF iterations ... 1040.460 sec (= 17.341 min) 3.3 % Analytical frequency calculation... 30547.537 sec (= 509.126 min) 96.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 8 hours 47 minutes 0 seconds 368 msec