***************** * 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 = 022_Freq_O.inp | 1> #Calculationg Frequencies for [FeIV(O)(BnTPEN)]2+ Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 2 3 | 12> Fe 0.05452239480925 0.00500848267305 -0.01511868142991 newGTO "def2-TZVPP" end | 13> O 0.09441505162797 -0.00728303965439 1.60344003719373 newGTO "def2-TZVP" end | 14> N 2.1153334345639 -0.0201256311406 -0.31070017183346 newGTO "def2-TZVP" end | 15> N 0.29165869048352 1.97929904692828 -0.0562861096599 newGTO "def2-TZVP" end | 16> N -1.89429906988247 0.13540229423049 -0.2179717218597 newGTO "def2-TZVP" end | 17> N -0.16141223920664 -1.94865035596253 -0.15464430760166 newGTO "def2-TZVP" end | 18> N -0.08363417613784 -0.11460308960195 -2.10559481638961 newGTO "def2-TZVP" end | 19> C -0.26693220304056 -2.74125713767906 0.91904589831488 | 20> C -0.42092407262743 -4.11032417773392 0.80700799599825 | 21> C -0.46904851259755 -4.67741909085468 -0.46370051976313 | 22> C -0.39310831482599 -3.84565326830503 -1.56999165531672 | 23> C -0.25425209000788 -2.47464784866666 -1.38025949768522 | 24> H -0.22838952909484 -2.23882937717982 1.88548578232227 | 25> H -0.50157223021675 -4.71705275741027 1.710907814247 | 26> H -0.58165470676895 -5.75752349677628 -0.59191223677946 | 27> H -0.45499230861614 -4.24410851950764 -2.58524707875601 | 28> C -0.25897576634861 -1.52347908368379 -2.52556271664717 | 29> C -2.76015372585929 -0.07022645005603 0.77624125207029 | 30> C -4.12919685356544 -0.00716947546044 0.56891725794185 | 31> C -4.6044553156726 0.25872189234311 -0.71074922525352 | 32> C -3.69314574482914 0.46123399863222 -1.74046607064569 | 33> C -2.33612888129315 0.40258737128409 -1.46104683713203 | 34> H -2.32805590602462 -0.28169076826892 1.7550223592678 | 35> H -4.80677065881372 -0.17346483152303 1.40881721532335 | 36> H -5.67883910921739 0.30602389342518 -0.9094460944046 | 37> H -4.02466065349809 0.6695795854891 -2.75961750304007 | 38> C -1.26525534571164 0.67784661140226 -2.46482784734706 | 39> C -0.67855746147418 2.89943982628268 -0.03984900867299 | 40> C -0.40839090504157 4.25598952629879 -0.08844047637422 | 41> C 0.91670765301496 4.67338945175288 -0.16258218332576 | 42> C 1.92051224852495 3.71625677951273 -0.14990011753271 | 43> C 1.5727399757778 2.37278396396085 -0.07361322714328 | 44> H -1.23638301153284 4.96732493018702 -0.07573582220949 | 45> H 1.16715598835759 5.73621508339369 -0.2216564607114 | 46> H 2.97486668851626 3.99750801007179 -0.18543152742037 | 47> C 2.9534601422065 -1.10798663803746 0.33057589212681 | 48> C 2.57993653275487 1.30508197063701 0.1304852952245 | 49> C 3.41725796150413 -0.90468234410132 1.74260478429242 | 50> H 2.37903719326782 -2.03724423955208 0.23443881543014 | 51> H 3.84683677511387 -1.21059730863532 -0.30565142230683 | 52> H 3.54565769633933 1.56012999045927 -0.33352162544516 | 53> H 2.74722447164559 1.24730514344781 1.21676003796559 | 54> C 2.29676961677017 -0.18984244348966 -1.78233547406155 | 55> C 1.19226456168356 0.43936337797438 -2.58321716531536 | 56> H -1.70453276864434 2.53932300844871 0.01272271966889 | 57> H -0.99730523873705 1.74509754838529 -2.42965974963425 | 58> H -1.60456205098489 0.46664295111045 -3.49139400660933 | 59> H -1.21628718279971 -1.62661931548724 -3.05920941105281 | 60> H 0.5151397924876 -1.79813092564143 -3.25894564690887 | 61> H 2.32587199067595 -1.27039263773953 -1.98169930095017 | 62> H 3.27497102535213 0.22014582945441 -2.08156774451808 | 63> H 1.16973684819025 1.52986973233288 -2.46453105260342 | 64> H 1.34019013638607 0.22796472238758 -3.65596079188187 | 65> C 2.68993641316515 -1.37559157498026 2.83989024539306 | 66> C 4.6530173193952 -0.28754037789889 1.98175601037512 | 67> C 5.12981317281377 -0.11438026595406 3.27705102623079 | 68> C 4.38448084446391 -0.57275470489344 4.36128469175956 | 69> C 3.16673751388137 -1.21086297895226 4.13796744710823 | 70> H 2.58207080985845 -1.59097586869732 4.98020910536725 | 71> H 1.74038170364184 -1.88663775179753 2.68135137827316 | 72> H 5.2544354070866 0.06484178324703 1.13803103566676 | 73> H 6.09389216794022 0.37548520598312 3.43974161281386 | 74> H 4.76000372031814 -0.43956369663976 5.38050481044904 | 75> * | 76> | 77> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.054522 0.005008 -0.015119 O 0.094415 -0.007283 1.603440 N 2.115333 -0.020126 -0.310700 N 0.291659 1.979299 -0.056286 N -1.894299 0.135402 -0.217972 N -0.161412 -1.948650 -0.154644 N -0.083634 -0.114603 -2.105595 C -0.266932 -2.741257 0.919046 C -0.420924 -4.110324 0.807008 C -0.469049 -4.677419 -0.463701 C -0.393108 -3.845653 -1.569992 C -0.254252 -2.474648 -1.380259 H -0.228390 -2.238829 1.885486 H -0.501572 -4.717053 1.710908 H -0.581655 -5.757523 -0.591912 H -0.454992 -4.244109 -2.585247 C -0.258976 -1.523479 -2.525563 C -2.760154 -0.070226 0.776241 C -4.129197 -0.007169 0.568917 C -4.604455 0.258722 -0.710749 C -3.693146 0.461234 -1.740466 C -2.336129 0.402587 -1.461047 H -2.328056 -0.281691 1.755022 H -4.806771 -0.173465 1.408817 H -5.678839 0.306024 -0.909446 H -4.024661 0.669580 -2.759618 C -1.265255 0.677847 -2.464828 C -0.678557 2.899440 -0.039849 C -0.408391 4.255990 -0.088440 C 0.916708 4.673389 -0.162582 C 1.920512 3.716257 -0.149900 C 1.572740 2.372784 -0.073613 H -1.236383 4.967325 -0.075736 H 1.167156 5.736215 -0.221656 H 2.974867 3.997508 -0.185432 C 2.953460 -1.107987 0.330576 C 2.579937 1.305082 0.130485 C 3.417258 -0.904682 1.742605 H 2.379037 -2.037244 0.234439 H 3.846837 -1.210597 -0.305651 H 3.545658 1.560130 -0.333522 H 2.747224 1.247305 1.216760 C 2.296770 -0.189842 -1.782335 C 1.192265 0.439363 -2.583217 H -1.704533 2.539323 0.012723 H -0.997305 1.745098 -2.429660 H -1.604562 0.466643 -3.491394 H -1.216287 -1.626619 -3.059209 H 0.515140 -1.798131 -3.258946 H 2.325872 -1.270393 -1.981699 H 3.274971 0.220146 -2.081568 H 1.169737 1.529870 -2.464531 H 1.340190 0.227965 -3.655961 C 2.689936 -1.375592 2.839890 C 4.653017 -0.287540 1.981756 C 5.129813 -0.114380 3.277051 C 4.384481 -0.572755 4.361285 C 3.166738 -1.210863 4.137967 H 2.582071 -1.590976 4.980209 H 1.740382 -1.886638 2.681351 H 5.254435 0.064842 1.138031 H 6.093892 0.375485 3.439742 H 4.760004 -0.439564 5.380505 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.103032 0.009465 -0.028570 1 O 8.0000 0 15.999 0.178419 -0.013763 3.030063 2 N 7.0000 0 14.007 3.997401 -0.038032 -0.587138 3 N 7.0000 0 14.007 0.551155 3.740333 -0.106365 4 N 7.0000 0 14.007 -3.579706 0.255873 -0.411907 5 N 7.0000 0 14.007 -0.305025 -3.682416 -0.292235 6 N 7.0000 0 14.007 -0.158046 -0.216568 -3.978998 7 C 6.0000 0 12.011 -0.504429 -5.180225 1.736745 8 C 6.0000 0 12.011 -0.795431 -7.767387 1.525024 9 C 6.0000 0 12.011 -0.886373 -8.839041 -0.876267 10 C 6.0000 0 12.011 -0.742867 -7.267231 -2.966854 11 C 6.0000 0 12.011 -0.480467 -4.676407 -2.608312 12 H 1.0000 0 1.008 -0.431594 -4.230774 3.563052 13 H 1.0000 0 1.008 -0.947834 -8.913938 3.233147 14 H 1.0000 0 1.008 -1.099168 -10.880143 -1.118552 15 H 1.0000 0 1.008 -0.859811 -8.020203 -4.885409 16 C 6.0000 0 12.011 -0.489393 -2.878958 -4.772622 17 C 6.0000 0 12.011 -5.215935 -0.132709 1.466883 18 C 6.0000 0 12.011 -7.803051 -0.013548 1.075098 19 C 6.0000 0 12.011 -8.701160 0.488914 -1.343121 20 C 6.0000 0 12.011 -6.979034 0.871606 -3.289004 21 C 6.0000 0 12.011 -4.414644 0.760780 -2.760978 22 H 1.0000 0 1.008 -4.399388 -0.532318 3.316512 23 H 1.0000 0 1.008 -9.083480 -0.327801 2.662279 24 H 1.0000 0 1.008 -10.731451 0.578301 -1.718604 25 H 1.0000 0 1.008 -7.605506 1.265322 -5.214921 26 C 6.0000 0 12.011 -2.390986 1.280944 -4.657850 27 C 6.0000 0 12.011 -1.282288 5.479147 -0.075304 28 C 6.0000 0 12.011 -0.771747 8.042655 -0.167128 29 C 6.0000 0 12.011 1.732326 8.831426 -0.307236 30 C 6.0000 0 12.011 3.629242 7.022708 -0.283270 31 C 6.0000 0 12.011 2.972048 4.483912 -0.139109 32 H 1.0000 0 1.008 -2.336425 9.386884 -0.143120 33 H 1.0000 0 1.008 2.205605 10.839876 -0.418870 34 H 1.0000 0 1.008 5.621683 7.554195 -0.350415 35 C 6.0000 0 12.011 5.581231 -2.093791 0.624698 36 C 6.0000 0 12.011 4.875373 2.466248 0.246581 37 C 6.0000 0 12.011 6.457682 -1.709602 3.293046 38 H 1.0000 0 1.008 4.495729 -3.849834 0.443025 39 H 1.0000 0 1.008 7.269468 -2.287697 -0.577597 40 H 1.0000 0 1.008 6.700322 2.948218 -0.630265 41 H 1.0000 0 1.008 5.191502 2.357065 2.299343 42 C 6.0000 0 12.011 4.340266 -0.358750 -3.368126 43 C 6.0000 0 12.011 2.253054 0.830276 -4.881573 44 H 1.0000 0 1.008 -3.221100 4.798625 0.024042 45 H 1.0000 0 1.008 -1.884634 3.297756 -4.591392 46 H 1.0000 0 1.008 -3.032183 0.881827 -6.597778 47 H 1.0000 0 1.008 -2.298450 -3.073865 -5.781068 48 H 1.0000 0 1.008 0.973473 -3.397975 -6.158515 49 H 1.0000 0 1.008 4.395261 -2.400694 -3.744869 50 H 1.0000 0 1.008 6.188798 0.416015 -3.933593 51 H 1.0000 0 1.008 2.210482 2.891035 -4.657289 52 H 1.0000 0 1.008 2.532592 0.430791 -6.908765 53 C 6.0000 0 12.011 5.083243 -2.599491 5.366615 54 C 6.0000 0 12.011 8.792928 -0.543373 3.744976 55 C 6.0000 0 12.011 9.693942 -0.216147 6.192729 56 C 6.0000 0 12.011 8.285468 -1.082350 8.241634 57 C 6.0000 0 12.011 5.984267 -2.288199 7.819625 58 H 1.0000 0 1.008 4.879407 -3.006509 9.411231 59 H 1.0000 0 1.008 3.288845 -3.565229 5.067020 60 H 1.0000 0 1.008 9.929444 0.122533 2.150567 61 H 1.0000 0 1.008 11.515787 0.709564 6.500170 62 H 1.0000 0 1.008 8.995103 -0.830655 10.167681 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.619096918415 0.00000000 0.00000000 N 1 2 0 2.082052420743 96.74438660 0.00000000 N 1 2 3 1.988907140110 91.44915118 276.12922287 N 1 2 3 1.963684547820 97.36699682 183.03491311 N 1 2 3 1.970501972672 93.78179863 95.45443061 N 1 2 3 2.098448149742 175.60488432 121.83729977 C 6 1 2 1.338719773318 122.60543993 2.35895253 C 8 6 1 1.382248366835 122.01831326 179.85925185 C 9 8 6 1.392340739273 118.76620392 359.90958326 C 10 9 8 1.386175087716 118.82136892 358.46990943 C 6 1 2 1.336946219708 117.55434015 179.78672320 H 8 6 1 1.089919832664 115.81386509 0.13004594 H 9 8 6 1.091631153893 119.44677329 179.92187172 H 10 9 8 1.093500766821 120.85531183 179.49219285 H 11 10 9 1.092400929477 121.31597250 181.73034080 C 7 1 2 1.480557083400 110.15830653 333.43841963 C 5 1 2 1.334333879988 123.83401830 346.61757067 C 18 5 1 1.386087481404 121.49778072 182.08561527 C 19 18 5 1.390724679256 118.93783343 0.89574230 C 20 19 18 1.389896783502 119.04451966 359.60437369 C 5 1 2 1.346045017769 115.74324170 169.06581892 H 18 5 1 1.090613652762 116.19859226 2.52595293 H 19 18 5 1.091875608948 119.40257636 180.47777311 H 20 19 18 1.093626289437 120.74168691 179.43509087 H 21 20 19 1.091778210253 121.35163705 179.81939887 C 7 1 2 1.467396840510 105.43310857 92.58983385 C 4 1 2 1.337254132033 126.60298258 270.30465526 C 28 4 1 1.384044142201 122.16490957 180.81959506 C 29 28 4 1.391260536004 118.80594981 0.28181727 C 30 29 28 1.387042700507 118.80116503 358.33717207 C 4 1 2 1.340261119508 113.93268490 88.83000333 H 29 28 4 1.091664047898 119.35372912 179.79911653 H 30 29 28 1.093532103871 120.83753925 178.83271732 H 31 30 29 1.091800357624 121.38746478 181.27050504 C 3 1 2 1.515629551902 119.73208007 54.53919692 C 3 1 2 1.471963261430 105.01047280 290.18578898 C 36 3 1 1.500088879176 118.16207124 274.74385777 H 36 3 1 1.096687627247 106.34658936 40.31598772 H 36 3 1 1.101560689920 105.72169268 154.03109408 H 37 3 1 1.101348846025 111.03744876 202.65341432 H 37 3 1 1.100598125101 107.24983776 85.90690651 C 3 1 2 1.492458826022 105.17017154 172.90207348 C 7 1 2 1.470686759499 104.17827874 213.55503542 H 28 4 1 1.088610692594 117.17804683 0.74910861 H 27 7 1 1.100935337527 108.64535904 78.10995873 H 27 7 1 1.101623395588 111.87702263 195.88267036 H 17 7 1 1.100845970122 109.24744724 119.16552901 H 17 7 1 1.101153511152 110.06024417 234.40810425 H 43 3 1 1.099173146475 107.08882132 270.81204260 H 43 3 1 1.102047336273 109.47146355 155.10370522 H 44 7 1 1.097177287462 108.74991337 285.27022080 H 44 7 1 1.103335966773 111.09408165 167.32307480 C 38 36 3 1.398137161207 122.15847147 92.68283857 C 38 36 3 1.401841184300 119.52466345 269.17197322 C 55 38 36 1.391081553435 121.05066199 181.68272485 C 56 55 38 1.393265964352 120.01999306 0.83794289 C 54 38 36 1.392651866622 120.90259693 177.87062249 H 58 54 38 1.093477011487 119.58782530 180.23330913 H 54 38 36 1.089934362063 119.79991402 358.39228547 H 55 38 36 1.094417076184 119.64703827 1.69312207 H 56 55 38 1.093565140448 119.76573947 180.38198227 H 57 56 55 1.094334009940 120.07739383 179.82647833 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.059649760081 0.00000000 0.00000000 N 1 2 0 3.934508871672 96.74438660 0.00000000 N 1 2 3 3.758489800608 91.44915118 276.12922287 N 1 2 3 3.710826008793 97.36699682 183.03491311 N 1 2 3 3.723709074702 93.78179863 95.45443061 N 1 2 3 3.965492309245 175.60488432 121.83729977 C 6 1 2 2.529813741635 122.60543993 2.35895253 C 8 6 1 2.612070862379 122.01831326 179.85925185 C 9 8 6 2.631142682327 118.76620392 359.90958326 C 10 9 8 2.619491289447 118.82136892 358.46990943 C 6 1 2 2.526462211029 117.55434015 179.78672320 H 8 6 1 2.059649991665 115.81386509 0.13004594 H 9 8 6 2.062883920113 119.44677329 179.92187172 H 10 9 8 2.066416976524 120.85531183 179.49219285 H 11 10 9 2.064338585152 121.31597250 181.73034080 C 7 1 2 2.797847413262 110.15830653 333.43841963 C 5 1 2 2.521525604390 123.83401830 346.61757067 C 18 5 1 2.619325737511 121.49778072 182.08561527 C 19 18 5 2.628088771479 118.93783343 0.89574230 C 20 19 18 2.626524275237 119.04451966 359.60437369 C 5 1 2 2.543656447513 115.74324170 169.06581892 H 18 5 1 2.060961121635 116.19859226 2.52595293 H 19 18 5 2.063345873221 119.40257636 180.47777311 H 20 19 18 2.066654179893 120.74168691 179.43509087 H 21 20 19 2.063161816362 121.35163705 179.81939887 C 7 1 2 2.772978158344 105.43310857 92.58983385 C 4 1 2 2.527044080997 126.60298258 270.30465526 C 28 4 1 2.615464386018 122.16490957 180.81959506 C 29 28 4 2.629101393980 118.80594981 0.28181727 C 30 29 28 2.621130840012 118.80116503 358.33717207 C 4 1 2 2.532726463812 113.93268490 88.83000333 H 29 28 4 2.062946080776 119.35372912 179.79911653 H 30 29 28 2.066476194968 120.83753925 178.83271732 H 31 30 29 2.063203668828 121.38746478 181.27050504 C 3 1 2 2.864124773573 119.73208007 54.53919692 C 3 1 2 2.781607443297 105.01047280 290.18578898 C 36 3 1 2.834757158184 118.16207124 274.74385777 H 36 3 1 2.072439269956 106.34658936 40.31598772 H 36 3 1 2.081648023842 105.72169268 154.03109408 H 37 3 1 2.081247696897 111.03744876 202.65341432 H 37 3 1 2.079829039948 107.24983776 85.90690651 C 3 1 2 2.820338447336 105.17017154 172.90207348 C 7 1 2 2.779195204238 104.17827874 213.55503542 H 28 4 1 2.057176075462 117.17804683 0.74910861 H 27 7 1 2.080466279082 108.64535904 78.10995873 H 27 7 1 2.081766520381 111.87702263 195.88267036 H 17 7 1 2.080297399162 109.24744724 119.16552901 H 17 7 1 2.080878567483 110.06024417 234.40810425 H 43 3 1 2.077136220599 107.08882132 270.81204260 H 43 3 1 2.082567652173 109.47146355 155.10370522 H 44 7 1 2.073364593662 108.74991337 285.27022080 H 44 7 1 2.085002810905 111.09408165 167.32307480 C 38 36 3 2.642096332339 122.15847147 92.68283857 C 38 36 3 2.649095921579 119.52466345 269.17197322 C 55 38 36 2.628763165941 121.05066199 181.68272485 C 56 55 38 2.632891104339 120.01999306 0.83794289 C 54 38 36 2.631730627810 120.90259693 177.87062249 H 58 54 38 2.066372085449 119.58782530 180.23330913 H 54 38 36 2.059677448249 119.79991402 358.39228547 H 55 38 36 2.068148550274 119.64703827 1.69312207 H 56 55 38 2.066538625050 119.76573947 180.38198227 H 57 56 55 2.067991577822 120.07739383 179.82647833 --------------------- 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 6N basis set group => 3 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 12H basis set group => 5 Atom 13H basis set group => 5 Atom 14H basis set group => 5 Atom 15H basis set group => 5 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 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26C basis set group => 4 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29C basis set group => 4 Atom 30C basis set group => 4 Atom 31C basis set group => 4 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35C basis set group => 4 Atom 36C basis set group => 4 Atom 37C basis set group => 4 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42C basis set group => 4 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52H basis set group => 5 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 58H basis set group => 5 Atom 59H basis set group => 5 Atom 60H basis set group => 5 Atom 61H basis set group => 5 Atom 62H 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 6N basis set group => 3 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 12H basis set group => 5 Atom 13H basis set group => 5 Atom 14H basis set group => 5 Atom 15H basis set group => 5 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 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26C basis set group => 4 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29C basis set group => 4 Atom 30C basis set group => 4 Atom 31C basis set group => 4 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35C basis set group => 4 Atom 36C basis set group => 4 Atom 37C basis set group => 4 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42C basis set group => 4 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52H basis set group => 5 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 58H basis set group => 5 Atom 59H basis set group => 5 Atom 60H basis set group => 5 Atom 61H basis set group => 5 Atom 62H 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 ... 599 # of primitive gaussian functions ... 1151 # of contracted shells ... 304 # of contracted basis functions ... 686 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1059 # of primitive gaussian functions ... 2881 # of contracted shells ... 663 # of contracted aux-basis functions ... 2025 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.95 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 ( 0.008 sec) 35994 of 46360 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.006 sec) Storage of shell pair data ... done ( 0.004 sec) Shell pair data done in ( 0.017 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.651 sec ( 0.028 min) One electron matrix time ... 0.525 sec ( 0.009 min) = 31.8% Schwartz matrix evaluation time ... 0.534 sec ( 0.009 min) = 32.3% Two index repulsion integral time ... 0.127 sec ( 0.002 min) = 7.7% Cholesky decomposition of V ... 0.418 sec ( 0.007 min) = 25.3% 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 .... 2025 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 022_Freq_O Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 3 Number of Electrons NEL .... 258 Basis Dimension Dim .... 686 Nuclear Repulsion ENuc .... 4550.6283253324 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 ... 1.326e-04 Time for diagonalization ... 0.087 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.076 sec Total time needed ... 0.165 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) ... 80876 ( 0.0 sec) # of grid points (after weights+screening) ... 69663 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 69663 Total number of batches ... 1118 Average number of points per batch ... 62 Average number of grid points per atom ... 1106 Average number of shells per batch ... 206.52 (67.93%) Average number of basis functions per batch ... 475.73 (69.35%) Average number of large shells per batch ... 145.41 (70.41%) Average number of large basis fcns per batch ... 333.83 (70.17%) Maximum spatial batch extension ... 9.44, 11.60, 16.75 au Average spatial batch extension ... 0.11, 0.12, 0.12 au Time for grid setup = 0.407 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.3 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 259.972732050 EX = -212.410488136 EC = -9.182633238 EX+EC = -221.593121374 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.3 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) ... 29416 ( 0.0 sec) # of grid points (after weights+screening) ... 25735 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 25735 Total number of batches ... 435 Average number of points per batch ... 59 Average number of grid points per atom ... 408 Average number of shells per batch ... 212.48 (69.90%) Average number of basis functions per batch ... 493.72 (71.97%) Average number of large shells per batch ... 151.72 (71.41%) Average number of large basis fcns per batch ... 350.21 (70.93%) Maximum spatial batch extension ... 5.81, 8.23, 14.80 au Average spatial batch extension ... 0.16, 0.16, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 37196 ( 0.0 sec) # of grid points (after weights+screening) ... 32460 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 32460 Total number of batches ... 529 Average number of points per batch ... 61 Average number of grid points per atom ... 515 Average number of shells per batch ... 210.83 (69.35%) Average number of basis functions per batch ... 488.49 (71.21%) Average number of large shells per batch ... 149.31 (70.82%) Average number of large basis fcns per batch ... 343.14 (70.25%) Maximum spatial batch extension ... 6.83, 9.00, 16.49 au Average spatial batch extension ... 0.15, 0.15, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 70388 ( 0.0 sec) # of grid points (after weights+screening) ... 60868 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 60868 Total number of batches ... 985 Average number of points per batch ... 61 Average number of grid points per atom ... 966 Average number of shells per batch ... 207.13 (68.13%) Average number of basis functions per batch ... 477.67 (69.63%) Average number of large shells per batch ... 145.98 (70.48%) Average number of large basis fcns per batch ... 335.41 (70.22%) Maximum spatial batch extension ... 8.60, 10.92, 15.65 au Average spatial batch extension ... 0.13, 0.13, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.349 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! ( 0.2s) GEPOL surface points ... 1876 GEPOL Volume ... 3588.5270 GEPOL Surface-area ... 1523.2257 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.3s) Overall time for CPCM initialization ... 0.6s -------------- 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 -2653.7892143346 0.000000000000 0.10332049 0.00042512 0.3531097 0.145163235 1 -2654.5880803733 -0.798866038682 0.07894583 0.00053148 0.2040130 0.090971064 2 -2654.9045194078 -0.316439034510 0.07965784 0.00036209 0.0938603 0.037446292 3 -2654.9663142729 -0.061794865065 0.05802020 0.00042595 0.0585725 0.023989407 4 -2655.0147290442 -0.048414771280 0.02074046 0.00016673 0.0255724 0.016859200 5 -2655.0376009575 -0.022871913393 0.01672720 0.00017519 0.0247823 0.013649901 6 -2655.0644791082 -0.026878150646 0.02126598 0.00031633 0.0151109 0.006872851 7 -2655.0890718615 -0.024592753261 0.01242466 0.00011740 0.0145774 0.004363804 8 -2655.0870838409 0.001988020603 0.00785922 0.00007218 0.0120078 0.006764432 9 -2655.0912478471 -0.004164006294 0.00217468 0.00003024 0.0015974 0.000914860 10 -2655.0912316744 0.000016172704 0.00207157 0.00001760 0.0023489 0.001396317 11 -2655.0914089286 -0.000177254206 0.00081994 0.00000896 0.0007608 0.000450407 12 -2655.0914215949 -0.000012666296 0.00118003 0.00000489 0.0011039 0.000338337 13 -2655.0914317692 -0.000010174265 0.00043400 0.00000389 0.0007041 0.000272783 14 -2655.0914359431 -0.000004173865 0.00030586 0.00000293 0.0008134 0.000214361 *** 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 15 -2655.09143764 -0.0000016920 0.000243 0.000243 0.000279 0.000003 *** Restarting incremental Fock matrix formation *** 16 -2655.09146057 -0.0000229344 0.000128 0.000649 0.000352 0.000004 17 -2655.09145814 0.0000024321 0.000237 0.000321 0.000215 0.000002 18 -2655.09146158 -0.0000034416 0.000104 0.000518 0.000282 0.000002 19 -2655.09145789 0.0000036850 0.000905 0.000632 0.000259 0.000001 20 -2655.09146196 -0.0000040657 0.000028 0.000104 0.000057 0.000001 21 -2655.09146179 0.0000001662 0.000063 0.000101 0.000039 0.000001 22 -2655.09146211 -0.0000003188 0.000010 0.000073 0.000024 0.000000 23 -2655.09146234 -0.0000002250 0.000015 0.000046 0.000015 0.000000 24 -2655.09146228 0.0000000569 0.000004 0.000034 0.000011 0.000000 25 -2655.09146233 -0.0000000486 0.000003 0.000010 0.000004 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 26 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) ... 313062 ( 0.0 sec) # of grid points (after weights+screening) ... 262143 ( 0.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.9 sec Reduced shell lists constructed in 1.4 sec Total number of grid points ... 262143 Total number of batches ... 4128 Average number of points per batch ... 63 Average number of grid points per atom ... 4161 Average number of shells per batch ... 195.49 (64.31%) Average number of basis functions per batch ... 443.89 (64.71%) Average number of large shells per batch ... 134.67 (68.89%) Average number of large basis fcns per batch ... 305.94 (68.92%) Maximum spatial batch extension ... 14.98, 13.89, 11.90 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 1.9 sec Final integration ... done ( 1.9 sec) Change in XC energy ... -0.001961576 Integrated number of electrons ... 258.000435409 Previous integrated no of electrons ... 257.994117169 Old exchange energy = -28.435397602 Eh New exchange energy = -28.435023487 Eh Exchange energy change after final integration = 0.000374115 Eh Total energy after final integration = -2655.093049741 Eh Final COS-X integration done in = 18.209 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2655.09304974 Eh -72248.75494 eV Components: Nuclear Repulsion : 4550.62832533 Eh 123828.89207 eV Electronic Energy : -7205.72137507 Eh -196077.64701 eV One Electron Energy: -12640.01582164 Eh -343952.31670 eV Two Electron Energy: 5434.29444656 Eh 147874.66969 eV CPCM Dielectric : -0.22782442 Eh -6.19942 eV Virial components: Potential Energy : -5298.07010898 Eh -144167.81702 eV Kinetic Energy : 2642.97705924 Eh 71919.06208 eV Virial Ratio : 2.00458422 DFT components: N(Alpha) : 130.000213209945 electrons N(Beta) : 128.000222198750 electrons N(Total) : 258.000435408696 electrons E(X) : -213.410230343109 Eh E(C) : -10.693527464513 Eh E(XC) : -224.103757807621 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.03179894 Charge-correction : 0.00552414 Eh 0.15032 eV Free-energy (cav+disp) : 0.00670289 Eh 0.18239 eV Corrected G(solv) : -2655.08082271 Eh -72248.42222 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.8917e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4425e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6361e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.2611e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0385e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (022_Freq_O.gbw) **** **** DENSITY FILE WAS UPDATED (022_Freq_O.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (022_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 : 2.024610 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.024610 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.453549 -6951.2445 1 1.0000 -29.935198 -814.5781 2 1.0000 -25.851040 -703.4425 3 1.0000 -25.835859 -703.0295 4 1.0000 -25.835022 -703.0067 5 1.0000 -18.967926 -516.1435 6 1.0000 -14.257013 -387.9530 7 1.0000 -14.249580 -387.7508 8 1.0000 -14.242879 -387.5684 9 1.0000 -14.239555 -387.4780 10 1.0000 -14.239472 -387.4757 11 1.0000 -10.136036 -275.8156 12 1.0000 -10.134991 -275.7871 13 1.0000 -10.134746 -275.7805 14 1.0000 -10.120289 -275.3871 15 1.0000 -10.119189 -275.3571 16 1.0000 -10.115450 -275.2554 17 1.0000 -10.115429 -275.2548 18 1.0000 -10.115212 -275.2489 19 1.0000 -10.107970 -275.0518 20 1.0000 -10.107488 -275.0387 21 1.0000 -10.107275 -275.0329 22 1.0000 -10.102080 -274.8916 23 1.0000 -10.093673 -274.6628 24 1.0000 -10.092763 -274.6381 25 1.0000 -10.091341 -274.5994 26 1.0000 -10.087713 -274.5006 27 1.0000 -10.085133 -274.4304 28 1.0000 -10.084984 -274.4264 29 1.0000 -10.084712 -274.4190 30 1.0000 -10.083142 -274.3763 31 1.0000 -10.081889 -274.3422 32 1.0000 -10.073820 -274.1226 33 1.0000 -10.059753 -273.7398 34 1.0000 -10.059135 -273.7230 35 1.0000 -10.057485 -273.6781 36 1.0000 -10.056056 -273.6392 37 1.0000 -10.055949 -273.6363 38 1.0000 -3.474825 -94.5548 39 1.0000 -2.288510 -62.2735 40 1.0000 -2.254726 -61.3542 41 1.0000 -2.252480 -61.2931 42 1.0000 -0.999068 -27.1860 43 1.0000 -0.983160 -26.7531 44 1.0000 -0.977747 -26.6059 45 1.0000 -0.963227 -26.2107 46 1.0000 -0.949597 -25.8398 47 1.0000 -0.910756 -24.7829 48 1.0000 -0.838099 -22.8058 49 1.0000 -0.811922 -22.0935 50 1.0000 -0.809874 -22.0378 51 1.0000 -0.808852 -22.0100 52 1.0000 -0.805778 -21.9263 53 1.0000 -0.800445 -21.7812 54 1.0000 -0.795287 -21.6409 55 1.0000 -0.765700 -20.8358 56 1.0000 -0.743988 -20.2450 57 1.0000 -0.724322 -19.7098 58 1.0000 -0.720192 -19.5974 59 1.0000 -0.710588 -19.3361 60 1.0000 -0.681840 -18.5538 61 1.0000 -0.659092 -17.9348 62 1.0000 -0.654823 -17.8186 63 1.0000 -0.649508 -17.6740 64 1.0000 -0.648966 -17.6593 65 1.0000 -0.633921 -17.2499 66 1.0000 -0.624851 -17.0030 67 1.0000 -0.613381 -16.6909 68 1.0000 -0.594724 -16.1833 69 1.0000 -0.588210 -16.0060 70 1.0000 -0.573125 -15.5955 71 1.0000 -0.562467 -15.3055 72 1.0000 -0.546238 -14.8639 73 1.0000 -0.543488 -14.7891 74 1.0000 -0.535439 -14.5700 75 1.0000 -0.527288 -14.3482 76 1.0000 -0.518667 -14.1136 77 1.0000 -0.513086 -13.9618 78 1.0000 -0.503486 -13.7005 79 1.0000 -0.501868 -13.6565 80 1.0000 -0.494486 -13.4556 81 1.0000 -0.488315 -13.2877 82 1.0000 -0.479508 -13.0481 83 1.0000 -0.472741 -12.8639 84 1.0000 -0.468734 -12.7549 85 1.0000 -0.466754 -12.7010 86 1.0000 -0.463977 -12.6255 87 1.0000 -0.457368 -12.4456 88 1.0000 -0.452699 -12.3186 89 1.0000 -0.452304 -12.3078 90 1.0000 -0.446450 -12.1485 91 1.0000 -0.442305 -12.0357 92 1.0000 -0.440138 -11.9768 93 1.0000 -0.436870 -11.8878 94 1.0000 -0.436212 -11.8699 95 1.0000 -0.432047 -11.7566 96 1.0000 -0.427780 -11.6405 97 1.0000 -0.416551 -11.3349 98 1.0000 -0.411131 -11.1874 99 1.0000 -0.409157 -11.1337 100 1.0000 -0.405129 -11.0241 101 1.0000 -0.403372 -10.9763 102 1.0000 -0.399046 -10.8586 103 1.0000 -0.392605 -10.6833 104 1.0000 -0.388959 -10.5841 105 1.0000 -0.388080 -10.5602 106 1.0000 -0.386916 -10.5285 107 1.0000 -0.380219 -10.3463 108 1.0000 -0.378178 -10.2907 109 1.0000 -0.375427 -10.2159 110 1.0000 -0.371065 -10.0972 111 1.0000 -0.365577 -9.9479 112 1.0000 -0.360048 -9.7974 113 1.0000 -0.359867 -9.7925 114 1.0000 -0.341408 -9.2902 115 1.0000 -0.338682 -9.2160 116 1.0000 -0.335813 -9.1379 117 1.0000 -0.333346 -9.0708 118 1.0000 -0.322423 -8.7736 119 1.0000 -0.319886 -8.7046 120 1.0000 -0.315150 -8.5757 121 1.0000 -0.306091 -8.3292 122 1.0000 -0.291028 -7.9193 123 1.0000 -0.286845 -7.8054 124 1.0000 -0.285337 -7.7644 125 1.0000 -0.282912 -7.6984 126 1.0000 -0.263729 -7.1764 127 1.0000 -0.259393 -7.0585 128 1.0000 -0.258458 -7.0330 129 1.0000 -0.250284 -6.8106 130 0.0000 -0.125177 -3.4062 131 0.0000 -0.097667 -2.6576 132 0.0000 -0.090825 -2.4715 133 0.0000 -0.086103 -2.3430 134 0.0000 -0.082455 -2.2437 135 0.0000 -0.072331 -1.9682 136 0.0000 -0.064864 -1.7650 137 0.0000 -0.060565 -1.6481 138 0.0000 -0.044012 -1.1976 139 0.0000 -0.032698 -0.8898 140 0.0000 0.023479 0.6389 141 0.0000 0.040968 1.1148 142 0.0000 0.041709 1.1350 143 0.0000 0.046615 1.2685 144 0.0000 0.049917 1.3583 145 0.0000 0.054460 1.4819 146 0.0000 0.056729 1.5437 147 0.0000 0.060116 1.6358 148 0.0000 0.063876 1.7381 149 0.0000 0.068049 1.8517 150 0.0000 0.072267 1.9665 151 0.0000 0.075630 2.0580 152 0.0000 0.078952 2.1484 153 0.0000 0.080533 2.1914 154 0.0000 0.085078 2.3151 155 0.0000 0.089441 2.4338 156 0.0000 0.092377 2.5137 157 0.0000 0.097166 2.6440 158 0.0000 0.097825 2.6620 159 0.0000 0.102096 2.7782 160 0.0000 0.106279 2.8920 161 0.0000 0.106557 2.8996 162 0.0000 0.111753 3.0410 163 0.0000 0.114300 3.1103 164 0.0000 0.115751 3.1497 165 0.0000 0.118578 3.2267 166 0.0000 0.124820 3.3965 167 0.0000 0.131195 3.5700 168 0.0000 0.133966 3.6454 169 0.0000 0.139805 3.8043 170 0.0000 0.145760 3.9663 171 0.0000 0.146536 3.9875 172 0.0000 0.152366 4.1461 173 0.0000 0.153010 4.1636 174 0.0000 0.157001 4.2722 175 0.0000 0.157522 4.2864 176 0.0000 0.162094 4.4108 177 0.0000 0.167233 4.5506 178 0.0000 0.178786 4.8650 179 0.0000 0.182451 4.9647 180 0.0000 0.190395 5.1809 181 0.0000 0.199791 5.4366 182 0.0000 0.206951 5.6314 183 0.0000 0.212090 5.7713 184 0.0000 0.213553 5.8111 185 0.0000 0.224768 6.1163 186 0.0000 0.226938 6.1753 187 0.0000 0.233002 6.3403 188 0.0000 0.237665 6.4672 189 0.0000 0.239275 6.5110 190 0.0000 0.249092 6.7781 191 0.0000 0.251767 6.8509 192 0.0000 0.256162 6.9705 193 0.0000 0.259774 7.0688 194 0.0000 0.263890 7.1808 195 0.0000 0.265595 7.2272 196 0.0000 0.267094 7.2680 197 0.0000 0.268587 7.3086 198 0.0000 0.273388 7.4393 199 0.0000 0.280263 7.6263 200 0.0000 0.288056 7.8384 201 0.0000 0.288600 7.8532 202 0.0000 0.298497 8.1225 203 0.0000 0.301341 8.1999 204 0.0000 0.302688 8.2366 205 0.0000 0.313787 8.5386 206 0.0000 0.315614 8.5883 207 0.0000 0.319337 8.6896 208 0.0000 0.327434 8.9099 209 0.0000 0.335550 9.1308 210 0.0000 0.339165 9.2291 211 0.0000 0.347615 9.4591 212 0.0000 0.352713 9.5978 213 0.0000 0.357175 9.7192 214 0.0000 0.368407 10.0249 215 0.0000 0.370042 10.0694 216 0.0000 0.378393 10.2966 217 0.0000 0.382691 10.4136 218 0.0000 0.391482 10.6528 219 0.0000 0.397630 10.8201 220 0.0000 0.400965 10.9108 221 0.0000 0.403970 10.9926 222 0.0000 0.405943 11.0463 223 0.0000 0.409824 11.1519 224 0.0000 0.415006 11.2929 225 0.0000 0.418335 11.3835 226 0.0000 0.421613 11.4727 227 0.0000 0.423916 11.5354 228 0.0000 0.425048 11.5662 229 0.0000 0.428360 11.6563 230 0.0000 0.428947 11.6723 231 0.0000 0.430983 11.7276 232 0.0000 0.435332 11.8460 233 0.0000 0.443246 12.0613 234 0.0000 0.445146 12.1131 235 0.0000 0.447480 12.1765 236 0.0000 0.451028 12.2731 237 0.0000 0.457477 12.4486 238 0.0000 0.461809 12.5665 239 0.0000 0.465747 12.6736 240 0.0000 0.469043 12.7633 241 0.0000 0.472497 12.8573 242 0.0000 0.478189 13.0122 243 0.0000 0.481203 13.0942 244 0.0000 0.486272 13.2321 245 0.0000 0.487846 13.2750 246 0.0000 0.490956 13.3596 247 0.0000 0.500623 13.6226 248 0.0000 0.506717 13.7885 249 0.0000 0.510049 13.8791 250 0.0000 0.515836 14.0366 251 0.0000 0.522403 14.2153 252 0.0000 0.525215 14.2918 253 0.0000 0.527551 14.3554 254 0.0000 0.531847 14.4723 255 0.0000 0.537383 14.6229 256 0.0000 0.540379 14.7045 257 0.0000 0.545043 14.8314 258 0.0000 0.547540 14.8993 259 0.0000 0.552005 15.0208 260 0.0000 0.554733 15.0950 261 0.0000 0.561369 15.2756 262 0.0000 0.561876 15.2894 263 0.0000 0.567616 15.4456 264 0.0000 0.572234 15.5713 265 0.0000 0.576767 15.6946 266 0.0000 0.584303 15.8997 267 0.0000 0.586541 15.9606 268 0.0000 0.590464 16.0673 269 0.0000 0.593681 16.1549 270 0.0000 0.594244 16.1702 271 0.0000 0.602008 16.3815 272 0.0000 0.614023 16.7084 273 0.0000 0.615090 16.7375 274 0.0000 0.622193 16.9307 275 0.0000 0.623387 16.9632 276 0.0000 0.627434 17.0733 277 0.0000 0.629548 17.1309 278 0.0000 0.631526 17.1847 279 0.0000 0.633346 17.2342 280 0.0000 0.635267 17.2865 281 0.0000 0.635726 17.2990 282 0.0000 0.637124 17.3370 283 0.0000 0.643050 17.4983 284 0.0000 0.643733 17.5169 285 0.0000 0.646907 17.6032 286 0.0000 0.651220 17.7206 287 0.0000 0.654935 17.8217 288 0.0000 0.658850 17.9282 289 0.0000 0.660338 17.9687 290 0.0000 0.664964 18.0946 291 0.0000 0.667001 18.1500 292 0.0000 0.668851 18.2004 293 0.0000 0.672559 18.3012 294 0.0000 0.676124 18.3983 295 0.0000 0.679072 18.4785 296 0.0000 0.683070 18.5873 297 0.0000 0.685581 18.6556 298 0.0000 0.688310 18.7299 299 0.0000 0.693434 18.8693 300 0.0000 0.695933 18.9373 301 0.0000 0.696812 18.9612 302 0.0000 0.700445 19.0601 303 0.0000 0.704761 19.1775 304 0.0000 0.707820 19.2608 305 0.0000 0.710828 19.3426 306 0.0000 0.716102 19.4861 307 0.0000 0.721055 19.6209 308 0.0000 0.725065 19.7300 309 0.0000 0.727676 19.8011 310 0.0000 0.729613 19.8538 311 0.0000 0.732558 19.9339 312 0.0000 0.734669 19.9913 313 0.0000 0.739976 20.1358 314 0.0000 0.740667 20.1546 315 0.0000 0.745602 20.2889 316 0.0000 0.749414 20.3926 317 0.0000 0.753202 20.4957 318 0.0000 0.757291 20.6069 319 0.0000 0.765773 20.8377 320 0.0000 0.774080 21.0638 321 0.0000 0.775092 21.0913 322 0.0000 0.782752 21.2998 323 0.0000 0.784197 21.3391 324 0.0000 0.792013 21.5518 325 0.0000 0.796635 21.6775 326 0.0000 0.808046 21.9881 327 0.0000 0.812989 22.1226 328 0.0000 0.825727 22.4692 329 0.0000 0.829424 22.5698 330 0.0000 0.833699 22.6861 331 0.0000 0.841699 22.9038 332 0.0000 0.844584 22.9823 333 0.0000 0.846190 23.0260 334 0.0000 0.853550 23.2263 335 0.0000 0.859934 23.4000 336 0.0000 0.870750 23.6943 337 0.0000 0.874960 23.8089 338 0.0000 0.878218 23.8975 339 0.0000 0.885422 24.0936 340 0.0000 0.895985 24.3810 341 0.0000 0.900815 24.5124 342 0.0000 0.904382 24.6095 343 0.0000 0.915182 24.9034 344 0.0000 0.922448 25.1011 345 0.0000 0.938601 25.5406 346 0.0000 0.942458 25.6456 347 0.0000 0.945903 25.7393 348 0.0000 0.965949 26.2848 349 0.0000 0.969094 26.3704 350 0.0000 0.983159 26.7531 351 0.0000 0.989792 26.9336 352 0.0000 1.005193 27.3527 353 0.0000 1.012212 27.5437 354 0.0000 1.018512 27.7151 355 0.0000 1.040057 28.3014 356 0.0000 1.042335 28.3634 357 0.0000 1.048373 28.5277 358 0.0000 1.058367 28.7996 359 0.0000 1.063167 28.9302 360 0.0000 1.070017 29.1166 361 0.0000 1.082915 29.4676 362 0.0000 1.089613 29.6499 363 0.0000 1.100784 29.9539 364 0.0000 1.109026 30.1781 365 0.0000 1.113733 30.3062 366 0.0000 1.114279 30.3211 367 0.0000 1.125584 30.6287 368 0.0000 1.129738 30.7417 369 0.0000 1.136821 30.9345 370 0.0000 1.156232 31.4627 371 0.0000 1.165441 31.7133 372 0.0000 1.186942 32.2983 373 0.0000 1.199971 32.6529 374 0.0000 1.203539 32.7500 375 0.0000 1.209973 32.9250 376 0.0000 1.218555 33.1586 377 0.0000 1.244930 33.8763 378 0.0000 1.250055 34.0157 379 0.0000 1.258147 34.2359 380 0.0000 1.267209 34.4825 381 0.0000 1.282475 34.8979 382 0.0000 1.289050 35.0768 383 0.0000 1.307504 35.5790 384 0.0000 1.312768 35.7222 385 0.0000 1.317231 35.8437 386 0.0000 1.323399 36.0115 387 0.0000 1.333807 36.2947 388 0.0000 1.339849 36.4592 389 0.0000 1.345416 36.6106 390 0.0000 1.348010 36.6812 391 0.0000 1.360551 37.0225 392 0.0000 1.366274 37.1782 393 0.0000 1.370205 37.2852 394 0.0000 1.375678 37.4341 395 0.0000 1.381088 37.5813 396 0.0000 1.396332 37.9961 397 0.0000 1.405769 38.2529 398 0.0000 1.412613 38.4391 399 0.0000 1.425317 38.7848 400 0.0000 1.432718 38.9862 401 0.0000 1.434382 39.0315 402 0.0000 1.440300 39.1925 403 0.0000 1.449711 39.4487 404 0.0000 1.457157 39.6513 405 0.0000 1.460072 39.7306 406 0.0000 1.466370 39.9020 407 0.0000 1.473816 40.1046 408 0.0000 1.480554 40.2879 409 0.0000 1.487658 40.4812 410 0.0000 1.512693 41.1625 411 0.0000 1.518761 41.3276 412 0.0000 1.526247 41.5313 413 0.0000 1.533622 41.7320 414 0.0000 1.541729 41.9526 415 0.0000 1.556272 42.3483 416 0.0000 1.561294 42.4850 417 0.0000 1.575185 42.8630 418 0.0000 1.582729 43.0682 419 0.0000 1.604010 43.6473 420 0.0000 1.606654 43.7193 421 0.0000 1.618759 44.0487 422 0.0000 1.626285 44.2535 423 0.0000 1.648415 44.8557 424 0.0000 1.663302 45.2608 425 0.0000 1.670486 45.4562 426 0.0000 1.674929 45.5771 427 0.0000 1.687052 45.9070 428 0.0000 1.700557 46.2745 429 0.0000 1.707691 46.4686 430 0.0000 1.717310 46.7304 431 0.0000 1.726353 46.9764 432 0.0000 1.734066 47.1863 433 0.0000 1.736428 47.2506 434 0.0000 1.743522 47.4436 435 0.0000 1.757004 47.8105 436 0.0000 1.758402 47.8485 437 0.0000 1.771150 48.1954 438 0.0000 1.774196 48.2783 439 0.0000 1.778469 48.3946 440 0.0000 1.782227 48.4969 441 0.0000 1.790332 48.7174 442 0.0000 1.797697 48.9178 443 0.0000 1.800977 49.0071 444 0.0000 1.804661 49.1073 445 0.0000 1.812853 49.3302 446 0.0000 1.826111 49.6910 447 0.0000 1.838011 50.0148 448 0.0000 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28.9113 359 0.0000 1.066941 29.0329 360 0.0000 1.072475 29.1835 361 0.0000 1.084599 29.5134 362 0.0000 1.091140 29.6914 363 0.0000 1.101376 29.9700 364 0.0000 1.110558 30.2198 365 0.0000 1.114603 30.3299 366 0.0000 1.116300 30.3761 367 0.0000 1.126782 30.6613 368 0.0000 1.130471 30.7617 369 0.0000 1.140014 31.0214 370 0.0000 1.158700 31.5298 371 0.0000 1.166973 31.7550 372 0.0000 1.188816 32.3493 373 0.0000 1.200730 32.6735 374 0.0000 1.204672 32.7808 375 0.0000 1.211577 32.9687 376 0.0000 1.222987 33.2792 377 0.0000 1.247530 33.9470 378 0.0000 1.251983 34.0682 379 0.0000 1.258814 34.2541 380 0.0000 1.268226 34.5102 381 0.0000 1.284090 34.9419 382 0.0000 1.290834 35.1254 383 0.0000 1.310023 35.6475 384 0.0000 1.314047 35.7570 385 0.0000 1.318990 35.8915 386 0.0000 1.324744 36.0481 387 0.0000 1.334738 36.3201 388 0.0000 1.340790 36.4848 389 0.0000 1.346167 36.6311 390 0.0000 1.350116 36.7385 391 0.0000 1.362920 37.0869 392 0.0000 1.366762 37.1915 393 0.0000 1.371190 37.3120 394 0.0000 1.376446 37.4550 395 0.0000 1.382078 37.6083 396 0.0000 1.397275 38.0218 397 0.0000 1.406188 38.2643 398 0.0000 1.414170 38.4815 399 0.0000 1.426008 38.8036 400 0.0000 1.432883 38.9907 401 0.0000 1.435694 39.0672 402 0.0000 1.441986 39.2384 403 0.0000 1.450088 39.4589 404 0.0000 1.458375 39.6844 405 0.0000 1.461062 39.7575 406 0.0000 1.467349 39.9286 407 0.0000 1.476278 40.1716 408 0.0000 1.482981 40.3540 409 0.0000 1.489198 40.5231 410 0.0000 1.513921 41.1959 411 0.0000 1.520444 41.3734 412 0.0000 1.527998 41.5790 413 0.0000 1.535240 41.7760 414 0.0000 1.542367 41.9699 415 0.0000 1.557979 42.3948 416 0.0000 1.562000 42.5042 417 0.0000 1.577522 42.9266 418 0.0000 1.585123 43.1334 419 0.0000 1.605949 43.7001 420 0.0000 1.609703 43.8022 421 0.0000 1.620654 44.1002 422 0.0000 1.629260 44.3344 423 0.0000 1.651086 44.9283 424 0.0000 1.665598 45.3232 425 0.0000 1.671780 45.4914 426 0.0000 1.680107 45.7180 427 0.0000 1.694299 46.1042 428 0.0000 1.707300 46.4580 429 0.0000 1.711175 46.5634 430 0.0000 1.720700 46.8226 431 0.0000 1.729163 47.0529 432 0.0000 1.735148 47.2158 433 0.0000 1.738077 47.2955 434 0.0000 1.746531 47.5255 435 0.0000 1.757848 47.8335 436 0.0000 1.762167 47.9510 437 0.0000 1.772801 48.2404 438 0.0000 1.774953 48.2989 439 0.0000 1.779298 48.4172 440 0.0000 1.783596 48.5341 441 0.0000 1.791707 48.7548 442 0.0000 1.801470 49.0205 443 0.0000 1.803281 49.0698 444 0.0000 1.805180 49.1214 445 0.0000 1.818003 49.4704 446 0.0000 1.828095 49.7450 447 0.0000 1.841094 50.0987 448 0.0000 1.845190 50.2102 449 0.0000 1.848132 50.2902 450 0.0000 1.855191 50.4823 451 0.0000 1.869399 50.8689 452 0.0000 1.870881 50.9092 453 0.0000 1.878927 51.1282 454 0.0000 1.887081 51.3501 455 0.0000 1.892701 51.5030 456 0.0000 1.896549 51.6077 457 0.0000 1.913662 52.0734 458 0.0000 1.916397 52.1478 459 0.0000 1.920391 52.2565 460 0.0000 1.927291 52.4442 461 0.0000 1.937613 52.7251 462 0.0000 1.947685 52.9992 463 0.0000 1.959083 53.3094 464 0.0000 1.969852 53.6024 465 0.0000 1.975951 53.7684 466 0.0000 1.984951 54.0133 467 0.0000 1.992247 54.2118 468 0.0000 2.006465 54.5987 469 0.0000 2.019634 54.9570 470 0.0000 2.024056 55.0774 471 0.0000 2.029815 55.2341 472 0.0000 2.034720 55.3676 473 0.0000 2.042101 55.5684 474 0.0000 2.047078 55.7038 475 0.0000 2.051968 55.8369 476 0.0000 2.055605 55.9359 477 0.0000 2.067042 56.2471 478 0.0000 2.070170 56.3322 479 0.0000 2.083995 56.7084 480 0.0000 2.091284 56.9067 481 0.0000 2.092128 56.9297 482 0.0000 2.104824 57.2752 483 0.0000 2.106552 57.3222 484 0.0000 2.120480 57.7012 485 0.0000 2.126080 57.8536 486 0.0000 2.136187 58.1286 487 0.0000 2.142214 58.2926 488 0.0000 2.147970 58.4492 489 0.0000 2.151025 58.5324 490 0.0000 2.162338 58.8402 491 0.0000 2.166341 58.9491 492 0.0000 2.178049 59.2677 493 0.0000 2.185646 59.4745 494 0.0000 2.188218 59.5445 495 0.0000 2.195698 59.7480 496 0.0000 2.201401 59.9032 497 0.0000 2.207464 60.0681 498 0.0000 2.214722 60.2657 499 0.0000 2.226925 60.5977 500 0.0000 2.234199 60.7956 501 0.0000 2.249302 61.2066 502 0.0000 2.254687 61.3532 503 0.0000 2.261268 61.5322 504 0.0000 2.264325 61.6154 505 0.0000 2.280744 62.0622 506 0.0000 2.295951 62.4760 507 0.0000 2.306991 62.7764 508 0.0000 2.321601 63.1740 509 0.0000 2.327067 63.3227 510 0.0000 2.335716 63.5581 511 0.0000 2.354369 64.0656 512 0.0000 2.359899 64.2161 513 0.0000 2.367452 64.4216 514 0.0000 2.376560 64.6695 515 0.0000 2.390216 65.0411 516 0.0000 2.401333 65.3436 517 0.0000 2.406856 65.4939 518 0.0000 2.411478 65.6196 519 0.0000 2.416478 65.7557 520 0.0000 2.420266 65.8588 521 0.0000 2.427492 66.0554 522 0.0000 2.430535 66.1382 523 0.0000 2.439865 66.3921 524 0.0000 2.444807 66.5266 525 0.0000 2.449103 66.6435 526 0.0000 2.464764 67.0696 527 0.0000 2.467697 67.1495 528 0.0000 2.482394 67.5494 529 0.0000 2.492532 67.8252 530 0.0000 2.509648 68.2910 531 0.0000 2.520964 68.5989 532 0.0000 2.534912 68.9785 533 0.0000 2.548886 69.3587 534 0.0000 2.553379 69.4810 535 0.0000 2.554406 69.5089 536 0.0000 2.564701 69.7891 537 0.0000 2.574406 70.0531 538 0.0000 2.579770 70.1991 539 0.0000 2.587969 70.4222 540 0.0000 2.604683 70.8770 541 0.0000 2.616011 71.1853 542 0.0000 2.628520 71.5257 543 0.0000 2.631276 71.6007 544 0.0000 2.644413 71.9581 545 0.0000 2.660256 72.3892 546 0.0000 2.667495 72.5862 547 0.0000 2.669135 72.6308 548 0.0000 2.680998 72.9537 549 0.0000 2.700751 73.4912 550 0.0000 2.709335 73.7247 551 0.0000 2.717528 73.9477 552 0.0000 2.725619 74.1679 553 0.0000 2.732933 74.3669 554 0.0000 2.747458 74.7621 555 0.0000 2.750892 74.8556 556 0.0000 2.759346 75.0856 557 0.0000 2.780912 75.6725 558 0.0000 2.793931 76.0267 559 0.0000 2.824586 76.8609 560 0.0000 2.847969 77.4972 561 0.0000 2.858080 77.7723 562 0.0000 2.878465 78.3270 563 0.0000 2.892928 78.7206 564 0.0000 2.910199 79.1906 565 0.0000 2.945098 80.1402 566 0.0000 2.960937 80.5712 567 0.0000 2.973839 80.9223 568 0.0000 2.983279 81.1791 569 0.0000 2.989833 81.3575 570 0.0000 3.025441 82.3264 571 0.0000 3.043090 82.8067 572 0.0000 3.061912 83.3189 573 0.0000 3.109776 84.6213 574 0.0000 3.115210 84.7692 575 0.0000 3.137365 85.3720 576 0.0000 3.174017 86.3694 577 0.0000 3.208678 87.3126 578 0.0000 3.271294 89.0164 579 0.0000 3.296773 89.7098 580 0.0000 3.309318 90.0511 581 0.0000 3.324605 90.4671 582 0.0000 3.326165 90.5096 583 0.0000 3.363775 91.5330 584 0.0000 3.391041 92.2749 585 0.0000 3.647019 99.2404 586 0.0000 3.650427 99.3332 587 0.0000 3.729809 101.4933 588 0.0000 3.784951 102.9937 589 0.0000 3.870547 105.3229 590 0.0000 3.886785 105.7648 591 0.0000 3.975044 108.1665 592 0.0000 3.977539 108.2343 593 0.0000 4.033225 109.7496 594 0.0000 4.045709 110.0893 595 0.0000 4.084975 111.1578 596 0.0000 4.094904 111.4280 597 0.0000 4.105977 111.7293 598 0.0000 4.118062 112.0582 599 0.0000 4.125192 112.2522 600 0.0000 4.148418 112.8842 601 0.0000 4.161609 113.2431 602 0.0000 4.164301 113.3164 603 0.0000 4.166712 113.3820 604 0.0000 4.179407 113.7275 605 0.0000 4.189920 114.0135 606 0.0000 4.195707 114.1710 607 0.0000 4.202572 114.3578 608 0.0000 4.216458 114.7357 609 0.0000 4.218418 114.7890 610 0.0000 4.245165 115.5168 611 0.0000 4.254651 115.7749 612 0.0000 4.262526 115.9892 613 0.0000 4.313364 117.3726 614 0.0000 4.316274 117.4518 615 0.0000 4.330879 117.8492 616 0.0000 4.427944 120.4905 617 0.0000 4.458161 121.3127 618 0.0000 4.497987 122.3965 619 0.0000 4.566561 124.2624 620 0.0000 4.577134 124.5501 621 0.0000 4.584398 124.7478 622 0.0000 4.591949 124.9533 623 0.0000 4.619509 125.7032 624 0.0000 4.621660 125.7618 625 0.0000 4.638521 126.2206 626 0.0000 4.660065 126.8068 627 0.0000 4.672626 127.1486 628 0.0000 4.681265 127.3837 629 0.0000 4.721808 128.4869 630 0.0000 4.729791 128.7042 631 0.0000 4.743065 129.0654 632 0.0000 4.795529 130.4930 633 0.0000 4.823112 131.2435 634 0.0000 4.834061 131.5415 635 0.0000 4.881530 132.8332 636 0.0000 4.921665 133.9253 637 0.0000 5.020128 136.6046 638 0.0000 5.026057 136.7660 639 0.0000 5.036412 137.0477 640 0.0000 5.049462 137.4028 641 0.0000 5.059684 137.6810 642 0.0000 5.078621 138.1963 643 0.0000 5.087676 138.4427 644 0.0000 5.105349 138.9236 645 0.0000 5.112948 139.1304 646 0.0000 5.119327 139.3040 647 0.0000 5.141726 139.9135 648 0.0000 5.157922 140.3542 649 0.0000 5.164643 140.5371 650 0.0000 5.195673 141.3815 651 0.0000 5.223533 142.1395 652 0.0000 5.252384 142.9246 653 0.0000 5.260836 143.1546 654 0.0000 5.276512 143.5812 655 0.0000 5.308325 144.4469 656 0.0000 5.330158 145.0410 657 0.0000 5.383190 146.4841 658 0.0000 5.847167 159.1095 659 0.0000 6.334907 172.3816 660 0.0000 6.493835 176.7062 661 0.0000 6.553763 178.3370 662 0.0000 6.598930 179.5660 663 0.0000 7.010303 190.7601 664 0.0000 8.439261 229.6440 665 0.0000 8.449261 229.9161 666 0.0000 8.452301 229.9988 667 0.0000 8.453457 230.0302 668 0.0000 8.524941 231.9755 669 0.0000 8.548374 232.6131 670 0.0000 8.560417 232.9408 671 0.0000 8.588853 233.7146 672 0.0000 8.754300 238.2166 673 0.0000 9.155831 249.1428 674 0.0000 9.282133 252.5797 675 0.0000 9.305415 253.2132 676 0.0000 9.318538 253.5703 677 0.0000 9.551545 259.9108 678 0.0000 9.606388 261.4031 679 0.0000 9.787501 266.3314 680 0.0000 31.875644 867.3804 681 0.0000 32.008036 870.9829 682 0.0000 32.062183 872.4564 683 0.0000 32.183200 875.7494 684 0.0000 32.245510 877.4449 685 0.0000 43.840636 1192.9643 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: -0.176720 1.282046 1 O : -0.379895 0.825257 2 N : -0.846527 -0.016164 3 N : -0.101189 -0.019393 4 N : -0.217195 -0.016903 5 N : -0.177484 -0.017988 6 N : -0.887710 -0.025379 7 C : 0.034929 0.002278 8 C : -0.045870 -0.000540 9 C : -0.026118 -0.003563 10 C : -0.130281 0.000727 11 C : 0.180250 -0.005412 12 H : 0.177691 -0.000104 13 H : 0.129507 0.000430 14 H : 0.137674 0.000142 15 H : 0.117798 -0.000466 16 C : 0.207248 0.002001 17 C : 0.082138 0.000080 18 C : -0.043042 0.000101 19 C : -0.020604 -0.003663 20 C : -0.134456 0.000688 21 C : 0.152065 -0.004912 22 H : 0.159577 0.000197 23 H : 0.135438 0.000361 24 H : 0.138689 0.000142 25 H : 0.116832 -0.000483 26 C : 0.281709 0.002060 27 C : 0.031124 -0.002338 28 C : -0.050744 0.000600 29 C : -0.014899 -0.001793 30 C : -0.121965 0.000378 31 C : 0.123658 -0.000125 32 H : 0.133425 -0.000209 33 H : 0.135781 0.000080 34 H : 0.114578 -0.000214 35 C : 0.196719 0.002178 36 C : 0.268106 0.000992 37 C : -0.068914 0.000863 38 H : 0.147971 -0.000405 39 H : 0.139405 -0.001104 40 H : 0.147815 -0.001186 41 H : 0.205716 -0.000030 42 C : 0.108072 0.000098 43 C : 0.154923 0.001905 44 H : 0.157432 -0.000397 45 H : 0.166782 -0.000197 46 H : 0.149211 -0.000817 47 H : 0.172866 -0.000479 48 H : 0.181717 -0.000558 49 H : 0.159936 0.000112 50 H : 0.152471 -0.001533 51 H : 0.162029 -0.000281 52 H : 0.146158 -0.000408 53 C : -0.087701 0.001467 54 C : -0.132904 0.000257 55 C : -0.079112 0.000574 56 C : -0.077442 0.001082 57 C : -0.089697 -0.000158 58 H : 0.098501 0.000013 59 H : 0.100546 0.000200 60 H : 0.100009 -0.000017 61 H : 0.101047 -0.000034 62 H : 0.102924 -0.000055 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.677911 s : 6.677911 pz : 4.145343 p : 12.664276 px : 4.259854 py : 4.259079 dz2 : 1.026113 d : 6.816943 dxz : 1.489897 dyz : 1.488151 dx2y2 : 0.877280 dxy : 1.935502 f0 : 0.005006 f : 0.017428 f+1 : 0.003623 f-1 : 0.003837 f+2 : 0.000610 f-2 : 0.000080 f+3 : 0.002101 f-3 : 0.002172 g0 : 0.000071 g : 0.000162 g+1 : 0.000031 g-1 : 0.000031 g+2 : 0.000005 g-2 : 0.000005 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000010 g-4 : 0.000006 1 O s : 3.889481 s : 3.889481 pz : 1.431952 p : 4.468680 px : 1.520239 py : 1.516489 dz2 : 0.006889 d : 0.020179 dxz : 0.006157 dyz : 0.006037 dx2y2 : 0.000613 dxy : 0.000483 f0 : 0.000554 f : 0.001555 f+1 : 0.000458 f-1 : 0.000458 f+2 : 0.000029 f-2 : 0.000049 f+3 : 0.000003 f-3 : 0.000005 2 N s : 3.581452 s : 3.581452 pz : 1.300869 p : 4.170635 px : 1.550241 py : 1.319525 dz2 : 0.021186 d : 0.091394 dxz : 0.014997 dyz : 0.020488 dx2y2 : 0.014694 dxy : 0.020028 f0 : 0.000375 f : 0.003046 f+1 : 0.000496 f-1 : 0.000683 f+2 : 0.000293 f-2 : 0.000232 f+3 : 0.000360 f-3 : 0.000606 3 N s : 3.424596 s : 3.424596 pz : 1.309616 p : 3.604776 px : 1.050692 py : 1.244468 dz2 : 0.004756 d : 0.067094 dxz : 0.016239 dyz : 0.011535 dx2y2 : 0.017382 dxy : 0.017183 f0 : 0.000962 f : 0.004722 f+1 : 0.000540 f-1 : 0.000443 f+2 : 0.000351 f-2 : 0.000547 f+3 : 0.000988 f-3 : 0.000892 4 N s : 3.453982 s : 3.453982 pz : 1.069889 p : 3.688296 px : 1.297314 py : 1.321093 dz2 : 0.017627 d : 0.070131 dxz : 0.015734 dyz : 0.015714 dx2y2 : 0.008060 dxy : 0.012996 f0 : 0.001025 f : 0.004786 f+1 : 0.000919 f-1 : 0.000855 f+2 : 0.000633 f-2 : 0.000618 f+3 : 0.000366 f-3 : 0.000368 5 N s : 3.454823 s : 3.454823 pz : 1.048228 p : 3.647849 px : 1.310016 py : 1.289606 dz2 : 0.017399 d : 0.070038 dxz : 0.017060 dyz : 0.015990 dx2y2 : 0.007189 dxy : 0.012400 f0 : 0.001081 f : 0.004774 f+1 : 0.000960 f-1 : 0.000919 f+2 : 0.000550 f-2 : 0.000586 f+3 : 0.000341 f-3 : 0.000337 6 N s : 3.559475 s : 3.559475 pz : 1.568209 p : 4.236014 px : 1.277193 py : 1.390612 dz2 : 0.010249 d : 0.088785 dxz : 0.018616 dyz : 0.015863 dx2y2 : 0.022465 dxy : 0.021594 f0 : 0.000425 f : 0.003436 f+1 : 0.000589 f-1 : 0.000418 f+2 : 0.000361 f-2 : 0.000326 f+3 : 0.000892 f-3 : 0.000425 7 C s : 3.260476 s : 3.260476 pz : 0.887524 p : 2.650288 px : 0.906308 py : 0.856457 dz2 : 0.013631 d : 0.054307 dxz : 0.004743 dyz : 0.022287 dx2y2 : 0.006128 dxy : 0.007518 8 C s : 3.227407 s : 3.227407 pz : 0.879402 p : 2.783329 px : 0.963929 py : 0.939997 dz2 : 0.009448 d : 0.035134 dxz : 0.003650 dyz : 0.012481 dx2y2 : 0.005086 dxy : 0.004469 9 C s : 3.233123 s : 3.233123 pz : 0.967221 p : 2.756024 px : 0.897375 py : 0.891427 dz2 : 0.010774 d : 0.036970 dxz : 0.006322 dyz : 0.010542 dx2y2 : 0.006374 dxy : 0.002959 10 C s : 3.332034 s : 3.332034 pz : 0.812096 p : 2.763706 px : 0.971163 py : 0.980448 dz2 : 0.010955 d : 0.034541 dxz : 0.003175 dyz : 0.010177 dx2y2 : 0.005430 dxy : 0.004804 11 C s : 2.947309 s : 2.947309 pz : 1.023392 p : 2.811467 px : 0.924680 py : 0.863395 dz2 : 0.016408 d : 0.060974 dxz : 0.009440 dyz : 0.021482 dx2y2 : 0.005887 dxy : 0.007757 12 H s : 0.822309 s : 0.822309 13 H s : 0.870493 s : 0.870493 14 H s : 0.862326 s : 0.862326 15 H s : 0.882202 s : 0.882202 16 C s : 2.776559 s : 2.776559 pz : 1.092567 p : 2.968861 px : 1.098757 py : 0.777537 dz2 : 0.005515 d : 0.047332 dxz : 0.009761 dyz : 0.013013 dx2y2 : 0.013024 dxy : 0.006018 17 C s : 3.252957 s : 3.252957 pz : 0.866022 p : 2.610414 px : 0.857465 py : 0.886927 dz2 : 0.012933 d : 0.054491 dxz : 0.021548 dyz : 0.004751 dx2y2 : 0.006779 dxy : 0.008481 18 C s : 3.221071 s : 3.221071 pz : 0.895165 p : 2.787015 px : 0.935124 py : 0.956726 dz2 : 0.008620 d : 0.034956 dxz : 0.012645 dyz : 0.003905 dx2y2 : 0.005262 dxy : 0.004525 19 C s : 3.229980 s : 3.229980 pz : 0.958163 p : 2.753875 px : 0.896433 py : 0.899279 dz2 : 0.010351 d : 0.036749 dxz : 0.010581 dyz : 0.005931 dx2y2 : 0.006701 dxy : 0.003186 20 C s : 3.346320 s : 3.346320 pz : 0.811775 p : 2.753479 px : 0.984553 py : 0.957152 dz2 : 0.010529 d : 0.034657 dxz : 0.009825 dyz : 0.003437 dx2y2 : 0.005628 dxy : 0.005238 21 C s : 2.959264 s : 2.959264 pz : 1.034374 p : 2.828764 px : 0.866563 py : 0.927827 dz2 : 0.017163 d : 0.059908 dxz : 0.019808 dyz : 0.008144 dx2y2 : 0.006313 dxy : 0.008480 22 H s : 0.840423 s : 0.840423 23 H s : 0.864562 s : 0.864562 24 H s : 0.861311 s : 0.861311 25 H s : 0.883168 s : 0.883168 26 C s : 2.822681 s : 2.822681 pz : 1.026505 p : 2.845973 px : 0.794566 py : 1.024902 dz2 : 0.011185 d : 0.049638 dxz : 0.012884 dyz : 0.004010 dx2y2 : 0.010573 dxy : 0.010986 27 C s : 3.259592 s : 3.259592 pz : 0.907350 p : 2.654883 px : 0.851011 py : 0.896521 dz2 : 0.004228 d : 0.054401 dxz : 0.003780 dyz : 0.008460 dx2y2 : 0.016847 dxy : 0.021086 28 C s : 3.224851 s : 3.224851 pz : 0.965232 p : 2.790835 px : 0.891740 py : 0.933863 dz2 : 0.003311 d : 0.035058 dxz : 0.003779 dyz : 0.004107 dx2y2 : 0.010629 dxy : 0.013232 29 C s : 3.231873 s : 3.231873 pz : 0.889781 p : 2.746026 px : 0.960381 py : 0.895864 dz2 : 0.003182 d : 0.037000 dxz : 0.006175 dyz : 0.003015 dx2y2 : 0.013487 dxy : 0.011141 30 C s : 3.333434 s : 3.333434 pz : 0.972100 p : 2.753978 px : 0.804454 py : 0.977424 dz2 : 0.003346 d : 0.034554 dxz : 0.002918 dyz : 0.004886 dx2y2 : 0.013533 dxy : 0.009871 31 C s : 2.975583 s : 2.975583 pz : 0.918470 p : 2.839436 px : 1.029659 py : 0.891308 dz2 : 0.004309 d : 0.061322 dxz : 0.009278 dyz : 0.007893 dx2y2 : 0.019484 dxy : 0.020359 32 H s : 0.866575 s : 0.866575 33 H s : 0.864219 s : 0.864219 34 H s : 0.885422 s : 0.885422 35 C s : 2.878266 s : 2.878266 pz : 0.993091 p : 2.878123 px : 0.947572 py : 0.937460 dz2 : 0.008982 d : 0.046892 dxz : 0.011346 dyz : 0.007965 dx2y2 : 0.007545 dxy : 0.011054 36 C s : 2.766627 s : 2.766627 pz : 1.076978 p : 2.916287 px : 1.048771 py : 0.790538 dz2 : 0.011884 d : 0.048980 dxz : 0.005341 dyz : 0.007263 dx2y2 : 0.011345 dxy : 0.013147 37 C s : 3.025590 s : 3.025590 pz : 1.007952 p : 3.001692 px : 0.981225 py : 1.012515 dz2 : 0.011440 d : 0.041632 dxz : 0.011744 dyz : 0.006305 dx2y2 : 0.006151 dxy : 0.005992 38 H s : 0.852029 s : 0.852029 39 H s : 0.860595 s : 0.860595 40 H s : 0.852185 s : 0.852185 41 H s : 0.794284 s : 0.794284 42 C s : 2.902311 s : 2.902311 pz : 0.812344 p : 2.940867 px : 1.061974 py : 1.066549 dz2 : 0.016787 d : 0.048750 dxz : 0.010666 dyz : 0.006150 dx2y2 : 0.010046 dxy : 0.005101 43 C s : 2.923472 s : 2.923472 pz : 1.009382 p : 2.870980 px : 0.818044 py : 1.043554 dz2 : 0.013045 d : 0.050625 dxz : 0.010679 dyz : 0.003698 dx2y2 : 0.014622 dxy : 0.008581 44 H s : 0.842568 s : 0.842568 45 H s : 0.833218 s : 0.833218 46 H s : 0.850789 s : 0.850789 47 H s : 0.827134 s : 0.827134 48 H s : 0.818283 s : 0.818283 49 H s : 0.840064 s : 0.840064 50 H s : 0.847529 s : 0.847529 51 H s : 0.837971 s : 0.837971 52 H s : 0.853842 s : 0.853842 53 C s : 3.235121 s : 3.235121 pz : 0.963923 p : 2.817170 px : 0.917271 py : 0.935976 dz2 : 0.010327 d : 0.035410 dxz : 0.009244 dyz : 0.007346 dx2y2 : 0.003433 dxy : 0.005060 54 C s : 3.276425 s : 3.276425 pz : 0.889297 p : 2.821070 px : 0.954273 py : 0.977499 dz2 : 0.008199 d : 0.035409 dxz : 0.011420 dyz : 0.006153 dx2y2 : 0.004715 dxy : 0.004920 55 C s : 3.209674 s : 3.209674 pz : 0.970566 p : 2.833722 px : 0.902539 py : 0.960616 dz2 : 0.010795 d : 0.035717 dxz : 0.009205 dyz : 0.007058 dx2y2 : 0.003729 dxy : 0.004930 56 C s : 3.211891 s : 3.211891 pz : 0.893936 p : 2.829557 px : 0.964854 py : 0.970768 dz2 : 0.010359 d : 0.035994 dxz : 0.010083 dyz : 0.004607 dx2y2 : 0.005665 dxy : 0.005282 57 C s : 3.220371 s : 3.220371 pz : 0.925241 p : 2.833640 px : 0.937755 py : 0.970645 dz2 : 0.008181 d : 0.035686 dxz : 0.011627 dyz : 0.006407 dx2y2 : 0.004601 dxy : 0.004870 58 H s : 0.901499 s : 0.901499 59 H s : 0.899454 s : 0.899454 60 H s : 0.899991 s : 0.899991 61 H s : 0.898953 s : 0.898953 62 H s : 0.897076 s : 0.897076 SPIN 0 Fes : 0.023857 s : 0.023857 pz : 0.000552 p : 0.001039 px : -0.002644 py : 0.003131 dz2 : 0.035228 d : 1.255703 dxz : 0.565288 dyz : 0.557188 dx2y2 : 0.081276 dxy : 0.016724 f0 : 0.000040 f : 0.001456 f+1 : 0.000623 f-1 : 0.000635 f+2 : 0.000018 f-2 : 0.000006 f+3 : 0.000070 f-3 : 0.000063 g0 : -0.000006 g : -0.000008 g+1 : 0.000000 g-1 : 0.000001 g+2 : -0.000008 g-2 : 0.000003 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.017517 s : 0.017517 pz : -0.001441 p : 0.809971 px : 0.398129 py : 0.413283 dz2 : -0.000032 d : -0.002052 dxz : -0.001022 dyz : -0.001011 dx2y2 : 0.000026 dxy : -0.000012 f0 : -0.000084 f : -0.000179 f+1 : -0.000047 f-1 : -0.000048 f+2 : 0.000001 f-2 : -0.000002 f+3 : 0.000000 f-3 : 0.000000 2 N s : -0.001580 s : -0.001580 pz : -0.002776 p : -0.014634 px : -0.011227 py : -0.000631 dz2 : -0.000039 d : 0.000029 dxz : 0.000141 dyz : 0.000032 dx2y2 : 0.000133 dxy : -0.000237 f0 : 0.000011 f : 0.000020 f+1 : -0.000001 f-1 : -0.000000 f+2 : 0.000007 f-2 : -0.000000 f+3 : 0.000005 f-3 : -0.000001 3 N s : -0.004937 s : -0.004937 pz : 0.001901 p : -0.014202 px : -0.001852 py : -0.014251 dz2 : -0.000015 d : -0.000281 dxz : -0.000041 dyz : -0.000083 dx2y2 : 0.000102 dxy : -0.000244 f0 : 0.000004 f : 0.000027 f+1 : -0.000001 f-1 : 0.000003 f+2 : 0.000020 f-2 : 0.000001 f+3 : -0.000002 f-3 : 0.000001 4 N s : -0.000976 s : -0.000976 pz : -0.001751 p : -0.016167 px : -0.015933 py : 0.001517 dz2 : 0.000096 d : 0.000223 dxz : 0.000300 dyz : -0.000031 dx2y2 : 0.000221 dxy : -0.000363 f0 : 0.000014 f : 0.000017 f+1 : -0.000003 f-1 : -0.000001 f+2 : 0.000009 f-2 : 0.000000 f+3 : 0.000002 f-3 : -0.000004 5 N s : -0.001601 s : -0.001601 pz : -0.001540 p : -0.016354 px : 0.001831 py : -0.016644 dz2 : 0.000114 d : -0.000040 dxz : -0.000047 dyz : 0.000095 dx2y2 : 0.000149 dxy : -0.000351 f0 : 0.000010 f : 0.000008 f+1 : -0.000001 f-1 : -0.000006 f+2 : 0.000006 f-2 : 0.000001 f+3 : -0.000004 f-3 : 0.000002 6 N s : -0.003750 s : -0.003750 pz : -0.021907 p : -0.022854 px : -0.000608 py : -0.000339 dz2 : 0.000008 d : 0.001158 dxz : 0.000511 dyz : 0.000613 dx2y2 : 0.000027 dxy : -0.000001 f0 : 0.000005 f : 0.000066 f+1 : 0.000028 f-1 : 0.000029 f+2 : 0.000000 f-2 : 0.000002 f+3 : 0.000000 f-3 : 0.000002 7 C s : -0.000273 s : -0.000273 pz : 0.005551 p : 0.002765 px : -0.002376 py : -0.000410 dz2 : -0.000137 d : -0.000214 dxz : 0.000013 dyz : -0.000045 dx2y2 : -0.000047 dxy : 0.000003 8 C s : -0.000046 s : -0.000046 pz : 0.000052 p : -0.000536 px : 0.000723 py : -0.001312 dz2 : -0.000000 d : 0.000042 dxz : -0.000013 dyz : 0.000096 dx2y2 : -0.000004 dxy : -0.000036 9 C s : -0.000477 s : -0.000477 pz : 0.000168 p : -0.003087 px : -0.003159 py : -0.000096 dz2 : -0.000007 d : 0.000001 dxz : 0.000004 dyz : -0.000004 dx2y2 : 0.000005 dxy : 0.000003 10 C s : 0.000333 s : 0.000333 pz : 0.000139 p : 0.000481 px : 0.000991 py : -0.000650 dz2 : -0.000009 d : -0.000086 dxz : -0.000007 dyz : -0.000017 dx2y2 : -0.000006 dxy : -0.000047 11 C s : -0.001146 s : -0.001146 pz : -0.001337 p : -0.004157 px : -0.003098 py : 0.000277 dz2 : -0.000063 d : -0.000109 dxz : 0.000013 dyz : -0.000036 dx2y2 : -0.000019 dxy : -0.000003 12 H s : -0.000104 s : -0.000104 13 H s : 0.000430 s : 0.000430 14 H s : 0.000142 s : 0.000142 15 H s : -0.000466 s : -0.000466 16 C s : 0.000139 s : 0.000139 pz : 0.000049 p : 0.002026 px : 0.000105 py : 0.001872 dz2 : -0.000012 d : -0.000164 dxz : -0.000017 dyz : -0.000099 dx2y2 : -0.000029 dxy : -0.000006 17 C s : -0.000323 s : -0.000323 pz : 0.002966 p : 0.000580 px : -0.000332 py : -0.002054 dz2 : -0.000111 d : -0.000177 dxz : -0.000029 dyz : 0.000002 dx2y2 : -0.000047 dxy : 0.000008 18 C s : 0.000053 s : 0.000053 pz : 0.000115 p : 0.000029 px : -0.001076 py : 0.000990 dz2 : -0.000002 d : 0.000019 dxz : 0.000061 dyz : -0.000014 dx2y2 : 0.000001 dxy : -0.000027 19 C s : -0.000480 s : -0.000480 pz : 0.000019 p : -0.003187 px : -0.000079 py : -0.003127 dz2 : -0.000005 d : 0.000003 dxz : -0.000005 dyz : 0.000005 dx2y2 : 0.000005 dxy : 0.000003 20 C s : 0.000299 s : 0.000299 pz : 0.000118 p : 0.000473 px : -0.000642 py : 0.000997 dz2 : -0.000012 d : -0.000084 dxz : -0.000014 dyz : -0.000006 dx2y2 : -0.000005 dxy : -0.000047 21 C s : -0.001102 s : -0.001102 pz : -0.001352 p : -0.003706 px : 0.000374 py : -0.002728 dz2 : -0.000071 d : -0.000104 dxz : -0.000031 dyz : 0.000016 dx2y2 : -0.000015 dxy : -0.000003 22 H s : 0.000197 s : 0.000197 23 H s : 0.000361 s : 0.000361 24 H s : 0.000142 s : 0.000142 25 H s : -0.000483 s : -0.000483 26 C s : 0.000084 s : 0.000084 pz : 0.000155 p : 0.002105 px : 0.001538 py : 0.000412 dz2 : -0.000012 d : -0.000129 dxz : -0.000088 dyz : -0.000012 dx2y2 : -0.000000 dxy : -0.000017 27 C s : -0.000622 s : -0.000622 pz : -0.001878 p : -0.001637 px : 0.000000 py : 0.000241 dz2 : 0.000004 d : -0.000080 dxz : 0.000007 dyz : 0.000012 dx2y2 : -0.000097 dxy : -0.000005 28 C s : 0.000149 s : 0.000149 pz : 0.000935 p : 0.000495 px : 0.000102 py : -0.000541 dz2 : -0.000004 d : -0.000043 dxz : -0.000011 dyz : -0.000028 dx2y2 : 0.000001 dxy : -0.000001 29 C s : -0.000248 s : -0.000248 pz : -0.001483 p : -0.001551 px : -0.000046 py : -0.000022 dz2 : 0.000004 d : 0.000006 dxz : 0.000006 dyz : 0.000001 dx2y2 : -0.000004 dxy : -0.000001 30 C s : 0.000106 s : 0.000106 pz : 0.000658 p : 0.000317 px : 0.000005 py : -0.000346 dz2 : -0.000003 d : -0.000045 dxz : -0.000003 dyz : -0.000032 dx2y2 : -0.000006 dxy : -0.000001 31 C s : 0.000123 s : 0.000123 pz : -0.000805 p : -0.000184 px : -0.000435 py : 0.001057 dz2 : 0.000000 d : -0.000065 dxz : 0.000018 dyz : 0.000000 dx2y2 : -0.000057 dxy : -0.000027 32 H s : -0.000209 s : -0.000209 33 H s : 0.000080 s : 0.000080 34 H s : -0.000214 s : -0.000214 35 C s : 0.000442 s : 0.000442 pz : 0.000122 p : 0.001818 px : 0.000907 py : 0.000789 dz2 : -0.000003 d : -0.000083 dxz : -0.000016 dyz : 0.000002 dx2y2 : -0.000047 dxy : -0.000019 36 C s : 0.000147 s : 0.000147 pz : 0.000516 p : 0.000933 px : 0.000123 py : 0.000294 dz2 : -0.000007 d : -0.000087 dxz : -0.000007 dyz : -0.000030 dx2y2 : -0.000031 dxy : -0.000012 37 C s : 0.000180 s : 0.000180 pz : 0.000010 p : 0.000650 px : 0.000175 py : 0.000465 dz2 : 0.000001 d : 0.000032 dxz : 0.000017 dyz : 0.000014 dx2y2 : 0.000002 dxy : -0.000002 38 H s : -0.000405 s : -0.000405 39 H s : -0.001104 s : -0.001104 40 H s : -0.001186 s : -0.001186 41 H s : -0.000030 s : -0.000030 42 C s : 0.000395 s : 0.000395 pz : -0.000708 p : -0.000166 px : 0.000498 py : 0.000045 dz2 : -0.000016 d : -0.000131 dxz : -0.000097 dyz : -0.000004 dx2y2 : -0.000008 dxy : -0.000005 43 C s : 0.000142 s : 0.000142 pz : 0.000307 p : 0.001834 px : 0.001484 py : 0.000043 dz2 : -0.000007 d : -0.000071 dxz : -0.000062 dyz : 0.000000 dx2y2 : -0.000005 dxy : 0.000002 44 H s : -0.000397 s : -0.000397 45 H s : -0.000197 s : -0.000197 46 H s : -0.000817 s : -0.000817 47 H s : -0.000479 s : -0.000479 48 H s : -0.000558 s : -0.000558 49 H s : 0.000112 s : 0.000112 50 H s : -0.001533 s : -0.001533 51 H s : -0.000281 s : -0.000281 52 H s : -0.000408 s : -0.000408 53 C s : 0.000096 s : 0.000096 pz : 0.000137 p : 0.001354 px : 0.001097 py : 0.000120 dz2 : 0.000001 d : 0.000016 dxz : -0.000004 dyz : -0.000002 dx2y2 : 0.000008 dxy : 0.000013 54 C s : 0.000026 s : 0.000026 pz : -0.000018 p : 0.000220 px : 0.000076 py : 0.000162 dz2 : 0.000000 d : 0.000011 dxz : 0.000003 dyz : -0.000002 dx2y2 : 0.000006 dxy : 0.000003 55 C s : 0.000057 s : 0.000057 pz : -0.000002 p : 0.000509 px : 0.000110 py : 0.000401 dz2 : 0.000000 d : 0.000008 dxz : 0.000001 dyz : 0.000007 dx2y2 : 0.000000 dxy : -0.000001 56 C s : 0.000109 s : 0.000109 pz : 0.000024 p : 0.000971 px : 0.000078 py : 0.000868 dz2 : -0.000001 d : 0.000002 dxz : 0.000002 dyz : 0.000000 dx2y2 : 0.000001 dxy : 0.000000 57 C s : -0.000039 s : -0.000039 pz : -0.000044 p : -0.000145 px : -0.000083 py : -0.000019 dz2 : 0.000002 d : 0.000026 dxz : 0.000008 dyz : 0.000007 dx2y2 : 0.000008 dxy : 0.000001 58 H s : 0.000013 s : 0.000013 59 H s : 0.000200 s : 0.000200 60 H s : -0.000017 s : -0.000017 61 H s : -0.000034 s : -0.000034 62 H s : -0.000055 s : -0.000055 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.840396 1.281987 1 O : -0.096554 0.784446 2 N : -0.598077 -0.007865 3 N : -0.459948 -0.006056 4 N : -0.453205 -0.007835 5 N : -0.455767 -0.008859 6 N : -0.641776 -0.015101 7 C : 0.229113 0.000543 8 C : -0.089960 -0.000438 9 C : -0.053250 -0.002852 10 C : -0.081558 0.000031 11 C : 0.290652 -0.004589 12 H : 0.186134 -0.000549 13 H : 0.163333 0.000430 14 H : 0.162162 0.000036 15 H : 0.164878 -0.000337 16 C : 0.083954 0.000925 17 C : 0.244485 -0.001163 18 C : -0.086100 -0.000139 19 C : -0.050677 -0.002925 20 C : -0.078714 0.000037 21 C : 0.282663 -0.004193 22 H : 0.186919 -0.000255 23 H : 0.165145 0.000346 24 H : 0.162876 0.000034 25 H : 0.165534 -0.000349 26 C : 0.097568 0.001407 27 C : 0.231878 -0.003043 28 C : -0.091899 0.000217 29 C : -0.047804 -0.001401 30 C : -0.082912 0.000099 31 C : 0.293332 -0.002428 32 H : 0.164866 -0.000141 33 H : 0.162130 0.000027 34 H : 0.164382 -0.000151 35 C : 0.068485 0.000498 36 C : 0.089391 0.000001 37 C : -0.059527 0.000842 38 H : 0.166310 -0.000501 39 H : 0.160224 -0.000795 40 H : 0.167152 -0.000833 41 H : 0.193899 0.000023 42 C : 0.074504 -0.000980 43 C : 0.076709 0.001413 44 H : 0.178277 -0.000327 45 H : 0.181931 -0.000136 46 H : 0.168235 -0.000560 47 H : 0.184458 -0.000355 48 H : 0.182124 -0.000459 49 H : 0.166043 0.000082 50 H : 0.165289 -0.001136 51 H : 0.168818 -0.000148 52 H : 0.165038 -0.000260 53 C : -0.104092 0.001804 54 C : -0.116704 0.000313 55 C : -0.126892 0.000539 56 C : -0.120302 0.000929 57 C : -0.127219 -0.000015 58 H : 0.141358 0.000009 59 H : 0.140171 0.000209 60 H : 0.140484 -0.000010 61 H : 0.141669 -0.000018 62 H : 0.140763 -0.000025 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.263706 s : 6.263706 pz : 4.354657 p : 13.057613 px : 4.346762 py : 4.356193 dz2 : 1.265235 d : 7.471773 dxz : 1.560352 dyz : 1.553391 dx2y2 : 1.077662 dxy : 2.015134 f0 : 0.017521 f : 0.046922 f+1 : 0.008242 f-1 : 0.008915 f+2 : 0.001345 f-2 : 0.000125 f+3 : 0.005422 f-3 : 0.005352 g0 : 0.000182 g : 0.000382 g+1 : 0.000065 g-1 : 0.000065 g+2 : 0.000015 g-2 : 0.000007 g+3 : 0.000006 g-3 : 0.000004 g+4 : 0.000022 g-4 : 0.000015 1 O s : 3.618696 s : 3.618696 pz : 1.467675 p : 4.424113 px : 1.482074 py : 1.474364 dz2 : 0.021901 d : 0.049634 dxz : 0.012809 dyz : 0.012654 dx2y2 : 0.000922 dxy : 0.001349 f0 : 0.001746 f : 0.004110 f+1 : 0.001055 f-1 : 0.001054 f+2 : 0.000069 f-2 : 0.000172 f+3 : 0.000006 f-3 : 0.000008 2 N s : 3.208627 s : 3.208627 pz : 1.310514 p : 4.066247 px : 1.448508 py : 1.307224 dz2 : 0.075389 d : 0.302567 dxz : 0.043256 dyz : 0.068901 dx2y2 : 0.053833 dxy : 0.061188 f0 : 0.003030 f : 0.020637 f+1 : 0.003074 f-1 : 0.004156 f+2 : 0.001970 f-2 : 0.002743 f+3 : 0.002434 f-3 : 0.003230 3 N s : 3.182561 s : 3.182561 pz : 1.276599 p : 3.976247 px : 1.306467 py : 1.393182 dz2 : 0.022412 d : 0.276592 dxz : 0.052980 dyz : 0.025640 dx2y2 : 0.085899 dxy : 0.089662 f0 : 0.001977 f : 0.024549 f+1 : 0.003163 f-1 : 0.001388 f+2 : 0.001603 f-2 : 0.003376 f+3 : 0.007120 f-3 : 0.005923 4 N s : 3.178402 s : 3.178402 pz : 1.302213 p : 3.969139 px : 1.389146 py : 1.277779 dz2 : 0.082621 d : 0.281133 dxz : 0.083100 dyz : 0.054837 dx2y2 : 0.027695 dxy : 0.032880 f0 : 0.005851 f : 0.024531 f+1 : 0.005578 f-1 : 0.003039 f+2 : 0.004081 f-2 : 0.003668 f+3 : 0.001105 f-3 : 0.001207 5 N s : 3.180164 s : 3.180164 pz : 1.302881 p : 3.969929 px : 1.274443 py : 1.392605 dz2 : 0.084506 d : 0.280964 dxz : 0.056444 dyz : 0.087205 dx2y2 : 0.023821 dxy : 0.028987 f0 : 0.006995 f : 0.024710 f+1 : 0.002522 f-1 : 0.005283 f+2 : 0.004374 f-2 : 0.003846 f+3 : 0.000889 f-3 : 0.000800 6 N s : 3.185324 s : 3.185324 pz : 1.523488 p : 4.124974 px : 1.302077 py : 1.299409 dz2 : 0.043021 d : 0.309129 dxz : 0.051094 dyz : 0.045155 dx2y2 : 0.087183 dxy : 0.082677 f0 : 0.001594 f : 0.022348 f+1 : 0.002857 f-1 : 0.002401 f+2 : 0.003368 f-2 : 0.003327 f+3 : 0.005348 f-3 : 0.003453 7 C s : 2.795690 s : 2.795690 pz : 0.976082 p : 2.851678 px : 0.871159 py : 1.004437 dz2 : 0.034234 d : 0.123518 dxz : 0.008331 dyz : 0.046368 dx2y2 : 0.018472 dxy : 0.016113 8 C s : 2.895118 s : 2.895118 pz : 1.082555 p : 3.106233 px : 0.958697 py : 1.064981 dz2 : 0.025222 d : 0.088610 dxz : 0.006599 dyz : 0.034050 dx2y2 : 0.013740 dxy : 0.009000 9 C s : 2.901693 s : 2.901693 pz : 1.084925 p : 3.059711 px : 0.891418 py : 1.083368 dz2 : 0.031044 d : 0.091847 dxz : 0.013338 dyz : 0.030501 dx2y2 : 0.012485 dxy : 0.004479 10 C s : 2.892082 s : 2.892082 pz : 1.084535 p : 3.101975 px : 0.969127 py : 1.048314 dz2 : 0.027411 d : 0.087501 dxz : 0.005259 dyz : 0.029226 dx2y2 : 0.015508 dxy : 0.010097 11 C s : 2.749288 s : 2.749288 pz : 0.933001 p : 2.816906 px : 0.867711 py : 1.016195 dz2 : 0.037387 d : 0.143154 dxz : 0.017745 dyz : 0.055367 dx2y2 : 0.016513 dxy : 0.016142 12 H s : 0.813866 s : 0.813866 13 H s : 0.836667 s : 0.836667 14 H s : 0.837838 s : 0.837838 15 H s : 0.835122 s : 0.835122 16 C s : 2.823217 s : 2.823217 pz : 1.034853 p : 2.985586 px : 1.111011 py : 0.839722 dz2 : 0.010988 d : 0.107243 dxz : 0.022904 dyz : 0.032564 dx2y2 : 0.028077 dxy : 0.012711 17 C s : 2.795092 s : 2.795092 pz : 0.978501 p : 2.836768 px : 0.994997 py : 0.863270 dz2 : 0.033061 d : 0.123655 dxz : 0.043452 dyz : 0.008627 dx2y2 : 0.020587 dxy : 0.017929 18 C s : 2.896099 s : 2.896099 pz : 1.079066 p : 3.101960 px : 1.065073 py : 0.957821 dz2 : 0.023317 d : 0.088042 dxz : 0.034059 dyz : 0.007581 dx2y2 : 0.013929 dxy : 0.009156 19 C s : 2.902330 s : 2.902330 pz : 1.076391 p : 3.057047 px : 1.085493 py : 0.895163 dz2 : 0.029222 d : 0.091301 dxz : 0.030188 dyz : 0.013087 dx2y2 : 0.013450 dxy : 0.005354 20 C s : 2.893743 s : 2.893743 pz : 1.079434 p : 3.097072 px : 1.052416 py : 0.965222 dz2 : 0.025875 d : 0.087900 dxz : 0.028392 dyz : 0.005848 dx2y2 : 0.016510 dxy : 0.011274 21 C s : 2.751779 s : 2.751779 pz : 0.920498 p : 2.824238 px : 1.022880 py : 0.880859 dz2 : 0.036994 d : 0.141320 dxz : 0.053198 dyz : 0.016135 dx2y2 : 0.017202 dxy : 0.017791 22 H s : 0.813081 s : 0.813081 23 H s : 0.834855 s : 0.834855 24 H s : 0.837124 s : 0.837124 25 H s : 0.834466 s : 0.834466 26 C s : 2.821422 s : 2.821422 pz : 1.049661 p : 2.970076 px : 0.889532 py : 1.030883 dz2 : 0.024410 d : 0.110933 dxz : 0.031767 dyz : 0.007204 dx2y2 : 0.025562 dxy : 0.021990 27 C s : 2.794682 s : 2.794682 pz : 0.868914 p : 2.849116 px : 0.986959 py : 0.993242 dz2 : 0.008545 d : 0.124325 dxz : 0.006296 dyz : 0.018005 dx2y2 : 0.048875 dxy : 0.042603 28 C s : 2.895097 s : 2.895097 pz : 0.960015 p : 3.108588 px : 1.083443 py : 1.065130 dz2 : 0.007270 d : 0.088214 dxz : 0.007013 dyz : 0.007888 dx2y2 : 0.030555 dxy : 0.035487 29 C s : 2.902133 s : 2.902133 pz : 0.883546 p : 3.053754 px : 1.085237 py : 1.084971 dz2 : 0.006936 d : 0.091917 dxz : 0.012929 dyz : 0.004669 dx2y2 : 0.035722 dxy : 0.031662 30 C s : 2.892612 s : 2.892612 pz : 0.969719 p : 3.102660 px : 1.082635 py : 1.050306 dz2 : 0.007259 d : 0.087640 dxz : 0.004515 dyz : 0.010306 dx2y2 : 0.036794 dxy : 0.028765 31 C s : 2.748862 s : 2.748862 pz : 0.862749 p : 2.813563 px : 0.928354 py : 1.022460 dz2 : 0.009763 d : 0.144243 dxz : 0.018236 dyz : 0.015671 dx2y2 : 0.044458 dxy : 0.056114 32 H s : 0.835134 s : 0.835134 33 H s : 0.837870 s : 0.837870 34 H s : 0.835618 s : 0.835618 35 C s : 2.843666 s : 2.843666 pz : 1.025394 p : 2.982371 px : 1.004651 py : 0.952326 dz2 : 0.021977 d : 0.105478 dxz : 0.026484 dyz : 0.016904 dx2y2 : 0.016506 dxy : 0.023606 36 C s : 2.818361 s : 2.818361 pz : 1.085213 p : 2.982091 px : 1.034679 py : 0.862198 dz2 : 0.026888 d : 0.110158 dxz : 0.011851 dyz : 0.014773 dx2y2 : 0.024779 dxy : 0.031867 37 C s : 2.850045 s : 2.850045 pz : 1.032777 p : 3.100940 px : 1.058559 py : 1.009604 dz2 : 0.032077 d : 0.108543 dxz : 0.031706 dyz : 0.015504 dx2y2 : 0.014100 dxy : 0.015155 38 H s : 0.833690 s : 0.833690 39 H s : 0.839776 s : 0.839776 40 H s : 0.832848 s : 0.832848 41 H s : 0.806101 s : 0.806101 42 C s : 2.834067 s : 2.834067 pz : 0.831893 p : 2.982936 px : 1.059403 py : 1.091639 dz2 : 0.034408 d : 0.108493 dxz : 0.025950 dyz : 0.014535 dx2y2 : 0.022381 dxy : 0.011219 43 C s : 2.827073 s : 2.827073 pz : 1.051990 p : 2.983837 px : 0.870554 py : 1.061294 dz2 : 0.028908 d : 0.112380 dxz : 0.025452 dyz : 0.006739 dx2y2 : 0.032448 dxy : 0.018833 44 H s : 0.821723 s : 0.821723 45 H s : 0.818069 s : 0.818069 46 H s : 0.831765 s : 0.831765 47 H s : 0.815542 s : 0.815542 48 H s : 0.817876 s : 0.817876 49 H s : 0.833957 s : 0.833957 50 H s : 0.834711 s : 0.834711 51 H s : 0.831182 s : 0.831182 52 H s : 0.834962 s : 0.834962 53 C s : 2.899214 s : 2.899214 pz : 1.076228 p : 3.114191 px : 1.045268 py : 0.992695 dz2 : 0.030524 d : 0.090687 dxz : 0.025832 dyz : 0.017629 dx2y2 : 0.006405 dxy : 0.010297 54 C s : 2.902663 s : 2.902663 pz : 1.081719 p : 3.123557 px : 1.049003 py : 0.992835 dz2 : 0.023072 d : 0.090483 dxz : 0.030649 dyz : 0.013877 dx2y2 : 0.010960 dxy : 0.011924 55 C s : 2.900144 s : 2.900144 pz : 1.085338 p : 3.136031 px : 1.053760 py : 0.996933 dz2 : 0.031332 d : 0.090717 dxz : 0.025970 dyz : 0.016948 dx2y2 : 0.006788 dxy : 0.009679 56 C s : 2.902729 s : 2.902729 pz : 1.076197 p : 3.126733 px : 1.059328 py : 0.991207 dz2 : 0.025708 d : 0.090840 dxz : 0.027111 dyz : 0.010715 dx2y2 : 0.013139 dxy : 0.014167 57 C s : 2.900372 s : 2.900372 pz : 1.077752 p : 3.136305 px : 1.058027 py : 1.000526 dz2 : 0.023106 d : 0.090543 dxz : 0.030561 dyz : 0.014417 dx2y2 : 0.010415 dxy : 0.012044 58 H s : 0.858642 s : 0.858642 59 H s : 0.859829 s : 0.859829 60 H s : 0.859516 s : 0.859516 61 H s : 0.858331 s : 0.858331 62 H s : 0.859237 s : 0.859237 SPIN 0 Fes : 0.002265 s : 0.002265 pz : 0.000883 p : 0.002472 px : -0.000179 py : 0.001768 dz2 : 0.035058 d : 1.272199 dxz : 0.576505 dyz : 0.569226 dx2y2 : 0.071848 dxy : 0.019562 f0 : 0.000194 f : 0.005027 f+1 : 0.002257 f-1 : 0.002318 f+2 : 0.000003 f-2 : 0.000005 f+3 : 0.000140 f-3 : 0.000110 g0 : -0.000003 g : 0.000024 g+1 : 0.000014 g-1 : 0.000015 g+2 : -0.000006 g-2 : 0.000004 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.010231 s : 0.010231 pz : 0.000451 p : 0.766061 px : 0.375552 py : 0.390058 dz2 : 0.000191 d : 0.007485 dxz : 0.003660 dyz : 0.003687 dx2y2 : 0.000028 dxy : -0.000081 f0 : -0.000033 f : 0.000669 f+1 : 0.000360 f-1 : 0.000343 f+2 : 0.000006 f-2 : -0.000007 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.000532 s : 0.000532 pz : -0.001589 p : -0.009583 px : -0.007297 py : -0.000696 dz2 : 0.000289 d : 0.001077 dxz : 0.000589 dyz : 0.000093 dx2y2 : 0.000705 dxy : -0.000599 f0 : 0.000011 f : 0.000108 f+1 : 0.000012 f-1 : 0.000001 f+2 : 0.000057 f-2 : -0.000002 f+3 : 0.000042 f-3 : -0.000013 3 N s : 0.000356 s : 0.000356 pz : 0.001245 p : -0.006690 px : -0.000678 py : -0.007257 dz2 : -0.000138 d : 0.000174 dxz : -0.000058 dyz : 0.000699 dx2y2 : 0.000407 dxy : -0.000736 f0 : 0.000030 f : 0.000105 f+1 : -0.000001 f-1 : 0.000012 f+2 : 0.000086 f-2 : 0.000007 f+3 : -0.000020 f-3 : -0.000010 4 N s : -0.000299 s : -0.000299 pz : -0.000581 p : -0.009443 px : -0.009860 py : 0.000999 dz2 : 0.000309 d : 0.001857 dxz : 0.001546 dyz : -0.000107 dx2y2 : 0.001205 dxy : -0.001095 f0 : 0.000026 f : 0.000050 f+1 : -0.000005 f-1 : -0.000023 f+2 : 0.000023 f-2 : 0.000001 f+3 : 0.000024 f-3 : 0.000004 5 N s : -0.000583 s : -0.000583 pz : -0.000543 p : -0.009228 px : 0.001273 py : -0.009958 dz2 : 0.000223 d : 0.000963 dxz : -0.000082 dyz : 0.001089 dx2y2 : 0.000839 dxy : -0.001106 f0 : 0.000012 f : -0.000012 f+1 : -0.000031 f-1 : -0.000031 f+2 : 0.000016 f-2 : 0.000005 f+3 : -0.000002 f-3 : 0.000018 6 N s : -0.002416 s : -0.002416 pz : -0.017688 p : -0.018239 px : -0.000354 py : -0.000197 dz2 : 0.000585 d : 0.005257 dxz : 0.001979 dyz : 0.002368 dx2y2 : 0.000206 dxy : 0.000119 f0 : 0.000013 f : 0.000296 f+1 : 0.000128 f-1 : 0.000132 f+2 : 0.000007 f-2 : 0.000016 f+3 : 0.000001 f-3 : -0.000000 7 C s : -0.000215 s : -0.000215 pz : 0.004485 p : 0.001284 px : -0.002200 py : -0.001001 dz2 : -0.000316 d : -0.000526 dxz : 0.000025 dyz : -0.000079 dx2y2 : -0.000167 dxy : 0.000011 8 C s : -0.000240 s : -0.000240 pz : 0.000000 p : -0.000358 px : 0.000594 py : -0.000953 dz2 : 0.000007 d : 0.000160 dxz : -0.000032 dyz : 0.000264 dx2y2 : -0.000001 dxy : -0.000077 9 C s : -0.000034 s : -0.000034 pz : 0.000180 p : -0.002810 px : -0.002937 py : -0.000053 dz2 : -0.000021 d : -0.000007 dxz : 0.000010 dyz : -0.000007 dx2y2 : 0.000005 dxy : 0.000006 10 C s : -0.000017 s : -0.000017 pz : 0.000038 p : 0.000256 px : 0.000794 py : -0.000576 dz2 : -0.000019 d : -0.000208 dxz : -0.000018 dyz : -0.000055 dx2y2 : -0.000006 dxy : -0.000110 11 C s : -0.000343 s : -0.000343 pz : -0.000851 p : -0.003991 px : -0.002679 py : -0.000461 dz2 : -0.000084 d : -0.000254 dxz : 0.000030 dyz : -0.000136 dx2y2 : -0.000064 dxy : -0.000001 12 H s : -0.000549 s : -0.000549 13 H s : 0.000430 s : 0.000430 14 H s : 0.000036 s : 0.000036 15 H s : -0.000337 s : -0.000337 16 C s : -0.000030 s : -0.000030 pz : -0.000022 p : 0.001390 px : 0.000112 py : 0.001301 dz2 : -0.000029 d : -0.000435 dxz : -0.000040 dyz : -0.000276 dx2y2 : -0.000074 dxy : -0.000016 17 C s : -0.000352 s : -0.000352 pz : 0.002562 p : -0.000352 px : -0.000971 py : -0.001943 dz2 : -0.000272 d : -0.000459 dxz : -0.000036 dyz : -0.000003 dx2y2 : -0.000170 dxy : 0.000022 18 C s : -0.000185 s : -0.000185 pz : 0.000028 p : -0.000043 px : -0.000891 py : 0.000820 dz2 : 0.000002 d : 0.000089 dxz : 0.000168 dyz : -0.000034 dx2y2 : 0.000006 dxy : -0.000054 19 C s : -0.000051 s : -0.000051 pz : 0.000056 p : -0.002873 px : -0.000028 py : -0.002901 dz2 : -0.000013 d : -0.000001 dxz : -0.000011 dyz : 0.000013 dx2y2 : 0.000005 dxy : 0.000005 20 C s : -0.000029 s : -0.000029 pz : 0.000052 p : 0.000268 px : -0.000589 py : 0.000805 dz2 : -0.000026 d : -0.000202 dxz : -0.000046 dyz : -0.000014 dx2y2 : -0.000006 dxy : -0.000110 21 C s : -0.000257 s : -0.000257 pz : -0.001051 p : -0.003697 px : -0.000328 py : -0.002318 dz2 : -0.000095 d : -0.000239 dxz : -0.000129 dyz : 0.000039 dx2y2 : -0.000051 dxy : -0.000003 22 H s : -0.000255 s : -0.000255 23 H s : 0.000346 s : 0.000346 24 H s : 0.000034 s : 0.000034 25 H s : -0.000349 s : -0.000349 26 C s : 0.000161 s : 0.000161 pz : 0.000184 p : 0.001610 px : 0.001148 py : 0.000278 dz2 : -0.000050 d : -0.000364 dxz : -0.000222 dyz : -0.000030 dx2y2 : -0.000004 dxy : -0.000059 27 C s : -0.000182 s : -0.000182 pz : -0.002067 p : -0.002698 px : 0.000046 py : -0.000678 dz2 : 0.000008 d : -0.000163 dxz : 0.000018 dyz : 0.000029 dx2y2 : -0.000221 dxy : 0.000003 28 C s : -0.000016 s : -0.000016 pz : 0.000795 p : 0.000331 px : 0.000023 py : -0.000487 dz2 : -0.000007 d : -0.000098 dxz : -0.000030 dyz : -0.000058 dx2y2 : 0.000004 dxy : -0.000007 29 C s : -0.000039 s : -0.000039 pz : -0.001335 p : -0.001374 px : -0.000026 py : -0.000013 dz2 : 0.000004 d : 0.000011 dxz : 0.000013 dyz : 0.000003 dx2y2 : -0.000007 dxy : -0.000001 30 C s : -0.000013 s : -0.000013 pz : 0.000545 p : 0.000216 px : -0.000000 py : -0.000328 dz2 : -0.000005 d : -0.000104 dxz : -0.000007 dyz : -0.000070 dx2y2 : -0.000013 dxy : -0.000009 31 C s : -0.000217 s : -0.000217 pz : -0.001342 p : -0.002072 px : -0.000479 py : -0.000251 dz2 : 0.000001 d : -0.000139 dxz : 0.000039 dyz : 0.000013 dx2y2 : -0.000100 dxy : -0.000092 32 H s : -0.000141 s : -0.000141 33 H s : 0.000027 s : 0.000027 34 H s : -0.000151 s : -0.000151 35 C s : -0.000027 s : -0.000027 pz : 0.000114 p : 0.000721 px : 0.000028 py : 0.000580 dz2 : -0.000011 d : -0.000196 dxz : -0.000032 dyz : -0.000016 dx2y2 : -0.000098 dxy : -0.000039 36 C s : -0.000161 s : -0.000161 pz : 0.000435 p : 0.000345 px : 0.000008 py : -0.000099 dz2 : -0.000028 d : -0.000183 dxz : -0.000007 dyz : -0.000062 dx2y2 : -0.000072 dxy : -0.000015 37 C s : 0.000057 s : 0.000057 pz : 0.000002 p : 0.000726 px : 0.000280 py : 0.000444 dz2 : -0.000000 d : 0.000059 dxz : 0.000027 dyz : 0.000030 dx2y2 : 0.000004 dxy : -0.000002 38 H s : -0.000501 s : -0.000501 39 H s : -0.000795 s : -0.000795 40 H s : -0.000833 s : -0.000833 41 H s : 0.000023 s : 0.000023 42 C s : -0.000105 s : -0.000105 pz : -0.000710 p : -0.000585 px : 0.000085 py : 0.000041 dz2 : -0.000022 d : -0.000290 dxz : -0.000232 dyz : -0.000008 dx2y2 : -0.000016 dxy : -0.000013 43 C s : 0.000190 s : 0.000190 pz : 0.000287 p : 0.001458 px : 0.001086 py : 0.000085 dz2 : -0.000051 d : -0.000235 dxz : -0.000152 dyz : -0.000000 dx2y2 : -0.000021 dxy : -0.000010 44 H s : -0.000327 s : -0.000327 45 H s : -0.000136 s : -0.000136 46 H s : -0.000560 s : -0.000560 47 H s : -0.000355 s : -0.000355 48 H s : -0.000459 s : -0.000459 49 H s : 0.000082 s : 0.000082 50 H s : -0.001136 s : -0.001136 51 H s : -0.000148 s : -0.000148 52 H s : -0.000260 s : -0.000260 53 C s : 0.000245 s : 0.000245 pz : 0.000097 p : 0.001539 px : 0.001094 py : 0.000347 dz2 : -0.000000 d : 0.000021 dxz : -0.000008 dyz : -0.000005 dx2y2 : 0.000010 dxy : 0.000024 54 C s : 0.000001 s : 0.000001 pz : 0.000002 p : 0.000286 px : 0.000054 py : 0.000230 dz2 : 0.000001 d : 0.000026 dxz : 0.000007 dyz : -0.000001 dx2y2 : 0.000012 dxy : 0.000008 55 C s : 0.000016 s : 0.000016 pz : 0.000011 p : 0.000501 px : 0.000085 py : 0.000405 dz2 : 0.000001 d : 0.000021 dxz : 0.000003 dyz : 0.000018 dx2y2 : -0.000000 dxy : -0.000001 56 C s : 0.000034 s : 0.000034 pz : 0.000018 p : 0.000888 px : 0.000113 py : 0.000756 dz2 : -0.000002 d : 0.000008 dxz : 0.000003 dyz : -0.000001 dx2y2 : 0.000004 dxy : 0.000004 57 C s : -0.000010 s : -0.000010 pz : -0.000006 p : -0.000067 px : -0.000055 py : -0.000005 dz2 : 0.000007 d : 0.000062 dxz : 0.000020 dyz : 0.000009 dx2y2 : 0.000025 dxy : 0.000001 58 H s : 0.000009 s : 0.000009 59 H s : 0.000209 s : 0.000209 60 H s : -0.000010 s : -0.000010 61 H s : -0.000018 s : -0.000018 62 H s : -0.000025 s : -0.000025 ***************************** * 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 26.1767 26.0000 -0.1767 6.5787 5.8290 0.7496 1 O 8.3799 8.0000 -0.3799 2.4041 2.0652 0.3390 2 N 7.8465 7.0000 -0.8465 3.6423 3.6422 0.0002 3 N 7.1012 7.0000 -0.1012 3.1260 3.1258 0.0003 4 N 7.2172 7.0000 -0.2172 3.1900 3.1897 0.0003 5 N 7.1775 7.0000 -0.1775 3.2544 3.2541 0.0003 6 N 7.8877 7.0000 -0.8877 3.5791 3.5785 0.0006 7 C 5.9651 6.0000 0.0349 3.8393 3.8393 0.0000 8 C 6.0459 6.0000 -0.0459 3.6717 3.6717 0.0000 9 C 6.0261 6.0000 -0.0261 3.7159 3.7159 0.0000 10 C 6.1303 6.0000 -0.1303 3.7704 3.7704 0.0000 11 C 5.8198 6.0000 0.1802 4.0481 4.0481 0.0000 12 H 0.8223 1.0000 0.1777 0.9370 0.9370 0.0000 13 H 0.8705 1.0000 0.1295 0.9529 0.9529 0.0000 14 H 0.8623 1.0000 0.1377 0.9467 0.9467 0.0000 15 H 0.8822 1.0000 0.1178 0.9620 0.9620 0.0000 16 C 5.7928 6.0000 0.2072 3.7077 3.7077 0.0000 17 C 5.9179 6.0000 0.0821 3.8404 3.8404 0.0000 18 C 6.0430 6.0000 -0.0430 3.6656 3.6656 0.0000 19 C 6.0206 6.0000 -0.0206 3.7125 3.7125 0.0000 20 C 6.1345 6.0000 -0.1345 3.7579 3.7579 0.0000 21 C 5.8479 6.0000 0.1521 4.0579 4.0579 0.0000 22 H 0.8404 1.0000 0.1596 0.9412 0.9412 0.0000 23 H 0.8646 1.0000 0.1354 0.9513 0.9513 0.0000 24 H 0.8613 1.0000 0.1387 0.9471 0.9471 0.0000 25 H 0.8832 1.0000 0.1168 0.9638 0.9638 0.0000 26 C 5.7183 6.0000 0.2817 3.7424 3.7424 0.0000 27 C 5.9689 6.0000 0.0311 3.8436 3.8436 0.0000 28 C 6.0507 6.0000 -0.0507 3.7018 3.7018 0.0000 29 C 6.0149 6.0000 -0.0149 3.7070 3.7070 0.0000 30 C 6.1220 6.0000 -0.1220 3.7532 3.7532 0.0000 31 C 5.8763 6.0000 0.1237 4.1082 4.1082 0.0000 32 H 0.8666 1.0000 0.1334 0.9512 0.9512 0.0000 33 H 0.8642 1.0000 0.1358 0.9477 0.9477 0.0000 34 H 0.8854 1.0000 0.1146 0.9646 0.9646 0.0000 35 C 5.8033 6.0000 0.1967 3.8263 3.8263 0.0000 36 C 5.7319 6.0000 0.2681 3.7346 3.7346 -0.0000 37 C 6.0689 6.0000 -0.0689 4.0487 4.0487 0.0000 38 H 0.8520 1.0000 0.1480 0.9468 0.9468 0.0000 39 H 0.8606 1.0000 0.1394 0.9562 0.9562 0.0000 40 H 0.8522 1.0000 0.1478 0.9646 0.9646 0.0000 41 H 0.7943 1.0000 0.2057 0.9379 0.9379 0.0000 42 C 5.8919 6.0000 0.1081 4.0040 4.0040 0.0000 43 C 5.8451 6.0000 0.1549 4.0004 4.0004 0.0000 44 H 0.8426 1.0000 0.1574 0.9238 0.9238 0.0000 45 H 0.8332 1.0000 0.1668 0.9610 0.9610 0.0000 46 H 0.8508 1.0000 0.1492 0.9538 0.9538 0.0000 47 H 0.8271 1.0000 0.1729 0.9590 0.9590 0.0000 48 H 0.8183 1.0000 0.1817 0.9555 0.9555 0.0000 49 H 0.8401 1.0000 0.1599 0.9602 0.9602 0.0000 50 H 0.8475 1.0000 0.1525 0.9564 0.9564 0.0000 51 H 0.8380 1.0000 0.1620 0.9556 0.9556 0.0000 52 H 0.8538 1.0000 0.1462 0.9474 0.9474 0.0000 53 C 6.0877 6.0000 -0.0877 3.8323 3.8323 0.0000 54 C 6.1329 6.0000 -0.1329 3.8178 3.8178 0.0000 55 C 6.0791 6.0000 -0.0791 3.8092 3.8092 0.0000 56 C 6.0774 6.0000 -0.0774 3.7880 3.7880 0.0000 57 C 6.0897 6.0000 -0.0897 3.8153 3.8153 0.0000 58 H 0.9015 1.0000 0.0985 0.9500 0.9500 0.0000 59 H 0.8995 1.0000 0.1005 0.9728 0.9728 0.0000 60 H 0.9000 1.0000 0.1000 0.9604 0.9604 0.0000 61 H 0.8990 1.0000 0.1010 0.9488 0.9488 0.0000 62 H 0.8971 1.0000 0.1029 0.9490 0.9490 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.9795 B( 0-Fe, 2-N ) : 0.4613 B( 0-Fe, 3-N ) : 0.5920 B( 0-Fe, 4-N ) : 0.6164 B( 0-Fe, 5-N ) : 0.6079 B( 0-Fe, 6-N ) : 0.4073 B( 2-N , 35-C ) : 0.9895 B( 2-N , 36-C ) : 1.0088 B( 2-N , 42-C ) : 0.9487 B( 3-N , 27-C ) : 1.2901 B( 3-N , 31-C ) : 1.2876 B( 4-N , 17-C ) : 1.3439 B( 4-N , 21-C ) : 1.2640 B( 5-N , 7-C ) : 1.3104 B( 5-N , 11-C ) : 1.3249 B( 6-N , 16-C ) : 0.8883 B( 6-N , 26-C ) : 0.9917 B( 6-N , 43-C ) : 1.0175 B( 7-C , 8-C ) : 1.3342 B( 7-C , 12-H ) : 0.9145 B( 8-C , 9-C ) : 1.3062 B( 8-C , 13-H ) : 0.9684 B( 9-C , 10-C ) : 1.3377 B( 9-C , 14-H ) : 0.9646 B( 10-C , 11-C ) : 1.3484 B( 10-C , 15-H ) : 0.9677 B( 11-C , 16-C ) : 1.0502 B( 16-C , 47-H ) : 0.8290 B( 16-C , 48-H ) : 0.8442 B( 17-C , 18-C ) : 1.3096 B( 17-C , 22-H ) : 0.9334 B( 18-C , 19-C ) : 1.3284 B( 18-C , 23-H ) : 0.9645 B( 19-C , 20-C ) : 1.3112 B( 19-C , 24-H ) : 0.9646 B( 20-C , 21-C ) : 1.3777 B( 20-C , 25-H ) : 0.9680 B( 21-C , 26-C ) : 1.0863 B( 26-C , 45-H ) : 0.7984 B( 26-C , 46-H ) : 0.8599 B( 27-C , 28-C ) : 1.3499 B( 27-C , 44-H ) : 0.9539 B( 28-C , 29-C ) : 1.3144 B( 28-C , 32-H ) : 0.9660 B( 29-C , 30-C ) : 1.3200 B( 29-C , 33-H ) : 0.9656 B( 30-C , 31-C ) : 1.3587 B( 30-C , 34-H ) : 0.9669 B( 31-C , 36-C ) : 1.0957 B( 35-C , 37-C ) : 1.0956 B( 35-C , 38-H ) : 0.8577 B( 35-C , 39-H ) : 0.8588 B( 36-C , 40-H ) : 0.8476 B( 36-C , 41-H ) : 0.7808 B( 37-C , 53-C ) : 1.4036 B( 37-C , 54-C ) : 1.3489 B( 42-C , 43-C ) : 1.1884 B( 42-C , 49-H ) : 0.8560 B( 42-C , 50-H ) : 0.8543 B( 43-C , 51-H ) : 0.8317 B( 43-C , 52-H ) : 0.8587 B( 53-C , 57-C ) : 1.3795 B( 53-C , 59-H ) : 0.9311 B( 54-C , 55-C ) : 1.3804 B( 54-C , 60-H ) : 0.9587 B( 55-C , 56-C ) : 1.3665 B( 55-C , 61-H ) : 0.9635 B( 56-C , 57-C ) : 1.3680 B( 56-C , 62-H ) : 0.9673 B( 57-C , 58-H ) : 0.9645 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 4 min 56 sec Total time .... 296.397 sec Sum of individual times .... 293.046 sec ( 98.9%) Fock matrix formation .... 278.433 sec ( 93.9%) Split-RI-J .... 32.047 sec ( 11.5% of F) Chain of spheres X .... 203.197 sec ( 73.0% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 17.235 sec ( 6.2% of F) Basis function eval. .... 1.831 sec ( 10.6% of XC) Density eval. .... 4.286 sec ( 24.9% of XC) XC-Functional eval. .... 0.171 sec ( 1.0% of XC) XC-Potential eval. .... 4.443 sec ( 25.8% of XC) Diagonalization .... 6.295 sec ( 2.1%) Density matrix formation .... 0.314 sec ( 0.1%) Population analysis .... 0.327 sec ( 0.1%) Initial guess .... 0.863 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 3.108 sec ( 1.0%) Grid generation .... 3.706 sec ( 1.3%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2655.093049741051 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 022_Freq_O.gbw Electron density file ... 022_Freq_O.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.794192, -0.183479 0.139379) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -10.79763 1.56264 1.37796 Nuclear contribution : 8.95874 -1.11630 -5.94883 ----------------------------------------- Total Dipole Moment : -1.83889 0.44634 -4.57086 ----------------------------------------- Magnitude (a.u.) : 4.94707 Magnitude (Debye) : 12.57446 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.005788 0.004181 0.003219 Rotational constants in MHz : 173.530651 125.355811 96.503599 Dipole components along the rotational axes: x,y,z [a.u.] : 3.891154 0.612605 -2.992855 x,y,z [Debye]: 9.890528 1.557118 -7.607232 ************************************************************ * 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 ... 63 Basis set dimensions ... 686 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.3 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 450.5 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.0 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.6 sec) IBatch 2 (of 2): done ( 28.7 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 26.5 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 2.2 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 1.5 sec) Calculating energy weighted overlap derivatives ... done ( 0.4 sec) Two electron integral derivatives (RI) ... done ( 232.4 sec) Exchange-correlation integral derivatives ... done ( 264.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 3.3 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 429.0 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 7.9 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.2 sec) Transforming and finalizing RHSs ... done ( 23.6 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.158286085004 CP-SCF ITERATION 2: 0.008879357083 CP-SCF ITERATION 3: 0.004245041903 CP-SCF ITERATION 4: 0.001072447296 CP-SCF ITERATION 5: 0.000178401590 CP-SCF ITERATION 6: 0.000061892582 CP-SCF ITERATION 7: 0.000012762951 CP-SCF ITERATION 8: 0.000004604481 CP-SCF ITERATION 9: 0.000001202910 CP-SCF ITERATION 10: 0.000000219248 CP-SCF ITERATION 11: 0.000000059941 CP-SCF ITERATION 12: 0.000000023506 CP-SCF ITERATION 13: 0.000000009913 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.055292022287 CP-SCF ITERATION 2: 0.004229189914 CP-SCF ITERATION 3: 0.000426610719 CP-SCF ITERATION 4: 0.000070455499 CP-SCF ITERATION 5: 0.000020332372 CP-SCF ITERATION 6: 0.000004385605 CP-SCF ITERATION 7: 0.000001717793 CP-SCF ITERATION 8: 0.000000546639 CP-SCF ITERATION 9: 0.000000082859 CP-SCF ITERATION 10: 0.000000024450 CP-SCF ITERATION 11: 0.000000009599 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.021588455084 CP-SCF ITERATION 2: 0.002511087037 CP-SCF ITERATION 3: 0.000323504076 CP-SCF ITERATION 4: 0.000034763089 CP-SCF ITERATION 5: 0.000008927426 CP-SCF ITERATION 6: 0.000003395205 CP-SCF ITERATION 7: 0.000000833929 CP-SCF ITERATION 8: 0.000000120078 CP-SCF ITERATION 9: 0.000000026642 CP-SCF ITERATION 10: 0.000000009927 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.000708307437 CP-SCF ITERATION 2: 0.000219024054 CP-SCF ITERATION 3: 0.000087104573 CP-SCF ITERATION 4: 0.000002129289 CP-SCF ITERATION 5: 0.000000418783 CP-SCF ITERATION 6: 0.000000037450 CP-SCF ITERATION 7: 0.000000008392 ... done ( 4973.1 sec) Forming perturbed density Hessian contributions ... done ( 6.8 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 ( 7.5 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.3 sec) 2nd integral derivative contribs (RI) ... done ( 834.6 sec) Exchange-correlation Hessian ... done ( 90.3 sec) Dipol derivatives ... done ( 19.1 sec) Total SCF Hessian time: 0 days 2 hours 6 min 29 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2766.2 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: -26.67 cm**-1 ***imaginary mode*** 7: 0.66 cm**-1 8: 23.57 cm**-1 9: 49.55 cm**-1 10: 50.53 cm**-1 11: 56.10 cm**-1 12: 75.84 cm**-1 13: 97.23 cm**-1 14: 105.60 cm**-1 15: 118.28 cm**-1 16: 136.69 cm**-1 17: 154.41 cm**-1 18: 180.86 cm**-1 19: 202.87 cm**-1 20: 204.82 cm**-1 21: 214.04 cm**-1 22: 218.13 cm**-1 23: 227.92 cm**-1 24: 238.47 cm**-1 25: 256.69 cm**-1 26: 261.95 cm**-1 27: 266.29 cm**-1 28: 298.79 cm**-1 29: 321.07 cm**-1 30: 331.37 cm**-1 31: 346.47 cm**-1 32: 363.81 cm**-1 33: 380.10 cm**-1 34: 380.58 cm**-1 35: 393.03 cm**-1 36: 405.06 cm**-1 37: 418.21 cm**-1 38: 439.67 cm**-1 39: 443.65 cm**-1 40: 451.44 cm**-1 41: 459.99 cm**-1 42: 464.92 cm**-1 43: 481.53 cm**-1 44: 489.36 cm**-1 45: 495.95 cm**-1 46: 503.95 cm**-1 47: 511.93 cm**-1 48: 536.62 cm**-1 49: 602.26 cm**-1 50: 611.96 cm**-1 51: 626.71 cm**-1 52: 633.74 cm**-1 53: 647.06 cm**-1 54: 656.12 cm**-1 55: 658.57 cm**-1 56: 661.88 cm**-1 57: 665.10 cm**-1 58: 715.06 cm**-1 59: 738.08 cm**-1 60: 745.24 cm**-1 61: 757.18 cm**-1 62: 771.17 cm**-1 63: 772.11 cm**-1 64: 775.80 cm**-1 65: 777.41 cm**-1 66: 813.51 cm**-1 67: 840.84 cm**-1 68: 852.76 cm**-1 69: 855.91 cm**-1 70: 856.21 cm**-1 71: 870.07 cm**-1 72: 878.02 cm**-1 73: 898.33 cm**-1 74: 902.62 cm**-1 75: 907.98 cm**-1 76: 915.54 cm**-1 77: 941.61 cm**-1 78: 945.87 cm**-1 79: 952.65 cm**-1 80: 955.15 cm**-1 81: 972.16 cm**-1 82: 987.62 cm**-1 83: 990.61 cm**-1 84: 996.22 cm**-1 85: 1000.44 cm**-1 86: 1001.67 cm**-1 87: 1010.06 cm**-1 88: 1011.29 cm**-1 89: 1027.05 cm**-1 90: 1034.88 cm**-1 91: 1036.11 cm**-1 92: 1036.68 cm**-1 93: 1038.09 cm**-1 94: 1041.37 cm**-1 95: 1042.57 cm**-1 96: 1046.38 cm**-1 97: 1056.16 cm**-1 98: 1073.27 cm**-1 99: 1076.78 cm**-1 100: 1082.22 cm**-1 101: 1096.38 cm**-1 102: 1101.78 cm**-1 103: 1105.57 cm**-1 104: 1117.33 cm**-1 105: 1120.29 cm**-1 106: 1123.80 cm**-1 107: 1133.46 cm**-1 108: 1140.41 cm**-1 109: 1140.81 cm**-1 110: 1143.06 cm**-1 111: 1147.50 cm**-1 112: 1171.05 cm**-1 113: 1177.74 cm**-1 114: 1219.33 cm**-1 115: 1236.81 cm**-1 116: 1240.86 cm**-1 117: 1243.62 cm**-1 118: 1253.71 cm**-1 119: 1273.38 cm**-1 120: 1278.14 cm**-1 121: 1282.71 cm**-1 122: 1285.19 cm**-1 123: 1293.17 cm**-1 124: 1297.91 cm**-1 125: 1306.68 cm**-1 126: 1320.12 cm**-1 127: 1341.89 cm**-1 128: 1349.23 cm**-1 129: 1355.31 cm**-1 130: 1361.83 cm**-1 131: 1365.13 cm**-1 132: 1380.49 cm**-1 133: 1384.62 cm**-1 134: 1388.71 cm**-1 135: 1397.74 cm**-1 136: 1415.28 cm**-1 137: 1420.40 cm**-1 138: 1423.96 cm**-1 139: 1435.77 cm**-1 140: 1441.59 cm**-1 141: 1442.58 cm**-1 142: 1451.66 cm**-1 143: 1460.74 cm**-1 144: 1468.14 cm**-1 145: 1474.00 cm**-1 146: 1476.64 cm**-1 147: 1482.27 cm**-1 148: 1513.72 cm**-1 149: 1518.66 cm**-1 150: 1520.58 cm**-1 151: 1529.70 cm**-1 152: 1633.12 cm**-1 153: 1639.60 cm**-1 154: 1640.07 cm**-1 155: 1653.33 cm**-1 156: 1673.45 cm**-1 157: 1675.09 cm**-1 158: 1675.78 cm**-1 159: 1676.61 cm**-1 160: 3054.31 cm**-1 161: 3054.63 cm**-1 162: 3057.71 cm**-1 163: 3058.41 cm**-1 164: 3060.06 cm**-1 165: 3062.89 cm**-1 166: 3109.34 cm**-1 167: 3112.07 cm**-1 168: 3112.67 cm**-1 169: 3118.64 cm**-1 170: 3143.20 cm**-1 171: 3148.80 cm**-1 172: 3177.35 cm**-1 173: 3184.69 cm**-1 174: 3198.57 cm**-1 175: 3203.66 cm**-1 176: 3205.21 cm**-1 177: 3205.85 cm**-1 178: 3206.32 cm**-1 179: 3215.70 cm**-1 180: 3221.67 cm**-1 181: 3221.83 cm**-1 182: 3223.04 cm**-1 183: 3224.34 cm**-1 184: 3228.81 cm**-1 185: 3233.17 cm**-1 186: 3234.70 cm**-1 187: 3237.10 cm**-1 188: 3251.30 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 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-0.000613 136 0.000332 -0.000011 0.000529 137 -0.000028 0.000010 0.001144 138 -0.000325 -0.000120 -0.000034 139 -0.000226 -0.000085 -0.000330 140 -0.001551 -0.000363 -0.000020 141 -0.000175 -0.000439 0.000244 142 -0.000051 -0.000022 0.000038 143 -0.000081 -0.000306 0.000170 144 0.000203 0.000254 0.000016 145 -0.000095 -0.000029 -0.000044 146 -0.000191 -0.000337 0.000006 147 -0.000017 -0.000010 0.000004 148 -0.000212 0.000342 0.000168 149 -0.000066 0.000077 0.000032 150 0.000450 0.000291 -0.000132 151 0.000161 0.000124 -0.000038 152 -0.000247 -0.000057 0.000089 153 0.000009 -0.000011 -0.000066 154 0.000094 0.000146 0.000798 155 0.000020 0.000026 0.000008 156 0.000102 0.000007 -0.000071 157 -0.000058 -0.000031 0.000151 158 -0.000419 -0.000212 0.000371 159 -0.013738 0.060395 -0.000086 160 -0.007437 0.032720 -0.000046 161 -0.002404 0.010453 -0.000015 162 0.000200 -0.000842 0.000004 163 0.000094 -0.000397 0.000008 164 -0.000099 0.000377 -0.000007 165 0.000431 -0.001774 0.000015 166 0.000226 -0.000929 0.000010 167 0.000037 -0.000152 0.000003 168 0.000390 -0.001555 0.000005 169 0.000172 -0.000690 0.000002 170 0.000526 -0.001990 0.000011 171 -0.001488 0.005922 -0.000016 172 -0.001001 0.004006 -0.000012 173 0.002982 -0.012266 0.000027 174 0.018325 -0.074087 0.000181 175 0.011911 -0.048159 0.000117 176 -0.026948 0.109152 -0.000271 177 0.157268 -0.693355 0.001009 178 0.083918 -0.369730 0.000505 179 0.026943 -0.117773 0.000189 180 -0.001157 0.004504 -0.000042 181 -0.000653 0.002542 -0.000024 182 0.001446 -0.005601 0.000068 183 -0.004513 0.018575 -0.000185 184 -0.002291 0.009426 -0.000089 185 -0.000723 0.003009 -0.000033 186 -0.002260 0.008557 -0.000050 187 -0.000851 0.003235 -0.000018 188 -0.005576 0.020959 -0.000126 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 23.57 0.133720 ( 0.350215 -0.083393 0.064145) 9: 49.55 2.017481 ( 0.101926 -1.306369 0.548172) 10: 50.53 1.216479 ( 0.077045 -0.346847 1.044146) 11: 56.10 0.674084 ( -0.077643 0.803456 0.150045) 12: 75.84 0.498158 ( 0.615576 -0.070116 0.338094) 13: 97.23 1.356013 ( -0.694419 0.877403 -0.322428) 14: 105.60 0.156828 ( 0.246023 0.157309 0.267497) 15: 118.28 1.580565 ( -0.853230 -0.910625 0.152731) 16: 136.69 1.060742 ( -0.926637 -0.227563 -0.387686) 17: 154.41 2.163435 ( -1.242844 0.721559 -0.313251) 18: 180.86 2.195027 ( -0.614257 0.421314 1.280707) 19: 202.87 0.878372 ( 0.455081 0.661388 -0.483569) 20: 204.82 6.707485 ( -2.420541 0.683875 0.617073) 21: 214.04 2.316538 ( 1.185466 0.844558 -0.444894) 22: 218.13 1.560543 ( 0.968640 0.768456 -0.178199) 23: 227.92 1.139907 ( -0.137734 -1.058590 0.017996) 24: 238.47 0.771446 ( -0.761391 -0.249187 -0.360050) 25: 256.69 1.881549 ( -0.159405 0.648732 1.198034) 26: 261.95 1.697565 ( 0.754494 0.988147 0.389704) 27: 266.29 3.491928 ( -0.411209 1.763740 -0.460498) 28: 298.79 3.108557 ( 1.141377 1.289987 0.376496) 29: 321.07 2.661940 ( 0.216173 -1.003059 1.268496) 30: 331.37 1.244024 ( -0.014309 -0.837687 -0.736274) 31: 346.47 3.870928 ( 1.748566 -0.607297 0.666810) 32: 363.81 27.586832 ( 4.706868 -2.327498 0.122392) 33: 380.10 20.272202 ( 2.255157 3.885995 -0.292431) 34: 380.58 17.071230 ( -1.712109 -3.690392 -0.721746) 35: 393.03 13.652481 ( 3.288047 1.419122 0.909573) 36: 405.06 9.244470 ( -2.295650 -1.993131 0.043486) 37: 418.21 0.342311 ( 0.523993 -0.227444 0.126535) 38: 439.67 4.987232 ( 1.854010 0.189226 -1.230476) 39: 443.65 6.216997 ( 2.110085 -1.258107 0.426270) 40: 451.44 3.098467 ( 0.695273 -0.631384 1.488764) 41: 459.99 13.429216 ( -3.636360 -0.323241 0.318769) 42: 464.92 30.922176 ( 0.728076 4.806675 2.699622) 43: 481.53 4.826540 ( 1.746210 0.948571 0.936752) 44: 489.36 4.331626 ( -0.918557 0.070376 -1.866260) 45: 495.95 0.362728 ( 0.474080 -0.016528 0.371083) 46: 503.95 17.585626 ( -0.890689 0.198468 4.093032) 47: 511.93 21.945902 ( -4.288128 1.429712 1.230359) 48: 536.62 2.775759 ( -0.201774 1.154749 -1.183893) 49: 602.26 15.065722 ( -0.963328 3.734163 -0.440168) 50: 611.96 2.080145 ( 1.238261 0.003926 0.739487) 51: 626.71 0.261128 ( -0.470223 -0.037699 -0.196461) 52: 633.74 3.914488 ( -0.075205 1.973441 -0.119846) 53: 647.06 1.611897 ( 0.637898 -0.257061 -1.067194) 54: 656.12 4.131612 ( -1.532276 1.250998 0.467702) 55: 658.57 3.361253 ( -1.002803 -1.534594 -0.025698) 56: 661.88 1.235270 ( 1.073053 -0.174441 0.231077) 57: 665.10 13.205909 ( -0.281286 -3.599701 -0.411027) 58: 715.06 72.207717 ( -4.512938 7.197963 -0.174469) 59: 738.08 14.166853 ( -3.558293 -1.031389 -0.664562) 60: 745.24 35.057998 ( 3.014102 0.912850 5.013970) 61: 757.18 17.238340 ( -0.835742 -4.056484 0.291231) 62: 771.17 53.699285 ( -6.448499 3.480807 0.011197) 63: 772.11 39.602082 ( -1.034292 1.234331 6.083482) 64: 775.80 38.858180 ( 1.200423 6.038777 0.974852) 65: 777.41 17.685725 ( 3.951093 -1.381821 0.406400) 66: 813.51 24.323434 ( -1.370568 -4.204840 2.182727) 67: 840.84 21.870047 ( 2.945169 -1.607094 -3.257802) 68: 852.76 8.218958 ( 1.018451 2.022330 -1.758379) 69: 855.91 16.404147 ( 1.252846 3.847574 0.175204) 70: 856.21 2.311568 ( -0.550391 -0.644160 -1.262417) 71: 870.07 24.379783 ( -1.720451 0.002070 -4.628156) 72: 878.02 37.022314 ( -1.654182 2.640802 5.226104) 73: 898.33 13.584492 ( -2.165202 -0.166624 -2.978024) 74: 902.62 9.964931 ( -0.653692 0.425449 3.058858) 75: 907.98 11.470879 ( -0.902336 0.351298 3.245498) 76: 915.54 49.556514 ( 0.543404 1.130863 6.926931) 77: 941.61 56.217198 ( -4.366193 1.434676 -5.924125) 78: 945.87 5.447413 ( -0.948551 2.085709 0.444387) 79: 952.65 27.444471 ( 4.570640 0.444065 2.521215) 80: 955.15 19.836009 ( 2.763569 -1.165384 3.292503) 81: 972.16 21.459136 ( 3.253838 1.740300 2.800541) 82: 987.62 10.175284 ( 0.995844 -0.382023 3.006266) 83: 990.61 7.670551 ( -1.486841 0.163083 2.330935) 84: 996.22 1.186448 ( 0.889333 0.237666 0.582280) 85: 1000.44 2.070822 ( -0.035009 1.259464 -0.695231) 86: 1001.67 14.714160 ( -2.443120 -2.175786 2.002818) 87: 1010.06 31.372454 ( 5.408931 0.981974 -1.073149) 88: 1011.29 2.193937 ( -1.288059 -0.023227 -0.730959) 89: 1027.05 0.078393 ( 0.130417 -0.222393 -0.109205) 90: 1034.88 2.339562 ( -0.067373 1.476144 -0.394994) 91: 1036.11 0.154379 ( -0.173839 0.214593 -0.279479) 92: 1036.68 1.395216 ( -0.117113 0.896331 0.760322) 93: 1038.09 1.490635 ( 1.196277 -0.218085 -0.109520) 94: 1041.37 11.756196 ( -3.202641 -1.159825 -0.392548) 95: 1042.57 19.106104 ( -0.120255 -4.347629 -0.435617) 96: 1046.38 7.335351 ( 1.785087 1.815212 -0.924024) 97: 1056.16 5.988968 ( 0.380701 0.417229 2.381167) 98: 1073.27 11.069455 ( -3.105305 1.194364 -0.005391) 99: 1076.78 17.921082 ( 0.801954 3.370771 -2.432253) 100: 1082.22 11.847773 ( -0.759309 3.339650 0.343451) 101: 1096.38 39.296918 ( -2.980538 3.309247 -4.411598) 102: 1101.78 11.486783 ( 1.744676 2.890928 0.292273) 103: 1105.57 20.647953 ( -2.868450 2.877816 2.034237) 104: 1117.33 4.164569 ( -1.487127 1.162671 0.775383) 105: 1120.29 10.781502 ( 1.228904 2.064259 2.238332) 106: 1123.80 10.516489 ( -2.160020 -2.398135 0.315832) 107: 1133.46 19.363903 ( 3.450836 0.612230 -2.660979) 108: 1140.41 1.461656 ( -0.301980 0.848971 -0.806047) 109: 1140.81 5.196013 ( 0.419611 0.708544 2.125537) 110: 1143.06 4.660137 ( -2.153418 -0.138353 -0.061551) 111: 1147.50 0.124307 ( -0.338190 -0.080181 -0.059210) 112: 1171.05 0.052990 ( 0.000701 0.201992 -0.110404) 113: 1177.74 1.569087 ( 1.082862 -0.192621 0.599495) 114: 1219.33 4.406397 ( -1.391028 0.071808 1.570440) 115: 1236.81 9.135892 ( 1.596395 -0.349198 2.542730) 116: 1240.86 1.719853 ( -0.562138 -0.966670 -0.685130) 117: 1243.62 6.415263 ( -0.035567 -0.752953 -2.418069) 118: 1253.71 3.720606 ( -0.946524 -0.876254 -1.434182) 119: 1273.38 15.882103 ( 2.873678 -1.882432 2.020031) 120: 1278.14 43.018986 ( -0.206578 -6.553023 -0.184930) 121: 1282.71 8.522094 ( 0.352414 2.881271 0.310120) 122: 1285.19 19.922070 ( 2.667780 0.814781 -3.484416) 123: 1293.17 22.910222 ( -1.231682 -4.505387 1.046265) 124: 1297.91 6.387463 ( 1.896545 -0.205380 -1.657829) 125: 1306.68 5.057297 ( 2.112466 0.742601 0.208155) 126: 1320.12 6.973133 ( 0.701451 -2.506574 0.445181) 127: 1341.89 6.760537 ( -0.411811 -0.990369 -2.368569) 128: 1349.23 27.626552 ( 4.901673 0.233425 -1.882994) 129: 1355.31 15.970126 ( 2.379246 3.210784 0.013356) 130: 1361.83 5.613030 ( -0.079996 1.305791 -1.975232) 131: 1365.13 18.889165 ( -3.590699 2.373125 -0.603590) 132: 1380.49 19.750379 ( -1.577073 -0.233250 4.148351) 133: 1384.62 3.114489 ( 1.665983 -0.582179 -0.007438) 134: 1388.71 25.478536 ( 3.504320 -1.168433 3.439919) 135: 1397.74 30.533917 ( 1.999822 0.903803 5.071269) 136: 1415.28 8.217020 ( 2.740684 0.334667 -0.770500) 137: 1420.40 7.834037 ( 0.756001 0.145326 -2.690981) 138: 1423.96 53.418323 ( 3.745154 -0.598295 6.247735) 139: 1435.77 15.709681 ( -0.441988 -2.551023 3.001101) 140: 1441.59 11.327175 ( -0.547737 1.720956 -2.839977) 141: 1442.58 23.609641 ( -1.492529 -0.683643 4.573252) 142: 1451.66 58.266506 ( 6.213121 -4.214592 -1.378711) 143: 1460.74 57.444811 ( -0.258972 1.879099 -7.338033) 144: 1468.14 12.292716 ( 0.034645 -2.423059 2.533831) 145: 1474.00 10.691273 ( 2.606100 1.903362 0.526048) 146: 1476.64 20.972173 ( 3.604917 -0.818020 2.703255) 147: 1482.27 13.822553 ( -3.043721 -1.336832 1.664692) 148: 1513.72 25.473044 ( -2.785365 -0.666732 4.155749) 149: 1518.66 79.441972 ( 1.317489 -2.571861 8.431591) 150: 1520.58 51.876170 ( -6.895159 2.053249 0.342242) 151: 1529.70 9.859424 ( -1.372351 -0.701529 -2.735678) 152: 1633.12 6.014122 ( 0.383679 -0.610262 2.344033) 153: 1639.60 18.372364 ( -4.282164 -0.188040 -0.008684) 154: 1640.07 14.918287 ( -0.891595 -0.815296 -3.668602) 155: 1653.33 1.101239 ( -0.712945 -0.572927 0.514493) 156: 1673.45 33.632676 ( -4.099104 4.075231 -0.471714) 157: 1675.09 27.187362 ( -4.638236 -2.360306 0.321076) 158: 1675.78 59.722969 ( -0.352066 -7.517407 1.757160) 159: 1676.61 20.980258 ( -0.084738 -4.565053 -0.365201) 160: 3054.31 24.072243 ( 1.317869 -4.383197 1.767216) 161: 3054.63 8.001047 ( -0.854813 -1.700518 2.092506) 162: 3057.71 5.482295 ( 0.078793 -2.011269 1.196195) 163: 3058.41 5.952920 ( -2.224310 0.726952 -0.690585) 164: 3060.06 3.107478 ( -1.202339 0.674948 -1.098319) 165: 3062.89 33.455900 ( 3.492311 -1.172421 -4.459270) 166: 3109.34 2.983151 ( 0.577501 -0.414296 1.574167) 167: 3112.07 43.722743 ( -5.051493 2.762752 -3.251516) 168: 3112.67 0.427160 ( -0.189924 -0.237507 -0.578515) 169: 3118.64 5.179630 ( 2.011280 1.048331 -0.188103) 170: 3143.20 8.712455 ( -0.003240 2.889501 0.602683) 171: 3148.80 2.000782 ( -0.122492 -1.286210 -0.575711) 172: 3177.35 2.761895 ( -0.341803 -0.402950 1.575658) 173: 3184.69 2.989628 ( -0.225413 -0.122072 -1.709946) 174: 3198.57 11.813231 ( 1.912034 1.319518 -2.533027) 175: 3203.66 1.385587 ( 0.012775 1.177037 0.002962) 176: 3205.21 1.209750 ( 0.040266 1.097621 -0.057931) 177: 3205.85 11.312185 ( 2.256298 0.616455 2.416876) 178: 3206.32 0.834950 ( -0.908196 0.050950 -0.086797) 179: 3215.70 0.128942 ( 0.163136 -0.308820 0.083422) 180: 3221.67 0.118022 ( 0.337448 0.064117 0.006256) 181: 3221.83 1.079590 ( 1.005603 -0.204057 -0.163443) 182: 3223.04 4.880487 ( -0.725708 2.078192 0.186956) 183: 3224.34 5.442761 ( 2.086298 0.403697 0.962887) 184: 3228.81 2.019078 ( 0.273582 -1.393765 0.040639) 185: 3233.17 1.719472 ( 1.128184 -0.516532 -0.424107) 186: 3234.70 2.685999 ( 1.098707 -0.127387 1.209386) 187: 3237.10 6.338727 ( 1.167900 2.123354 0.682720) 188: 3251.30 5.447816 ( 0.679212 2.232715 0.038362) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 181 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 495.41 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. 23.57 E(vib) ... 0.56 freq. 49.55 E(vib) ... 0.52 freq. 50.53 E(vib) ... 0.52 freq. 56.10 E(vib) ... 0.52 freq. 75.84 E(vib) ... 0.49 freq. 97.23 E(vib) ... 0.46 freq. 105.60 E(vib) ... 0.45 freq. 118.28 E(vib) ... 0.44 freq. 136.69 E(vib) ... 0.42 freq. 154.41 E(vib) ... 0.40 freq. 180.86 E(vib) ... 0.37 freq. 202.87 E(vib) ... 0.35 freq. 204.82 E(vib) ... 0.35 freq. 214.04 E(vib) ... 0.34 freq. 218.13 E(vib) ... 0.33 freq. 227.92 E(vib) ... 0.33 freq. 238.47 E(vib) ... 0.32 freq. 256.69 E(vib) ... 0.30 freq. 261.95 E(vib) ... 0.29 freq. 266.29 E(vib) ... 0.29 freq. 298.79 E(vib) ... 0.26 freq. 321.07 E(vib) ... 0.25 freq. 331.37 E(vib) ... 0.24 freq. 346.47 E(vib) ... 0.23 freq. 363.81 E(vib) ... 0.22 freq. 380.10 E(vib) ... 0.21 freq. 380.58 E(vib) ... 0.21 freq. 393.03 E(vib) ... 0.20 freq. 405.06 E(vib) ... 0.19 freq. 418.21 E(vib) ... 0.18 freq. 439.67 E(vib) ... 0.17 freq. 443.65 E(vib) ... 0.17 freq. 451.44 E(vib) ... 0.16 freq. 459.99 E(vib) ... 0.16 freq. 464.92 E(vib) ... 0.16 freq. 481.53 E(vib) ... 0.15 freq. 489.36 E(vib) ... 0.15 freq. 495.95 E(vib) ... 0.14 freq. 503.95 E(vib) ... 0.14 freq. 511.93 E(vib) ... 0.14 freq. 536.62 E(vib) ... 0.12 freq. 602.26 E(vib) ... 0.10 freq. 611.96 E(vib) ... 0.10 freq. 626.71 E(vib) ... 0.09 freq. 633.74 E(vib) ... 0.09 freq. 647.06 E(vib) ... 0.09 freq. 656.12 E(vib) ... 0.08 freq. 658.57 E(vib) ... 0.08 freq. 661.88 E(vib) ... 0.08 freq. 665.10 E(vib) ... 0.08 freq. 715.06 E(vib) ... 0.07 freq. 738.08 E(vib) ... 0.06 freq. 745.24 E(vib) ... 0.06 freq. 757.18 E(vib) ... 0.06 freq. 771.17 E(vib) ... 0.05 freq. 772.11 E(vib) ... 0.05 freq. 775.80 E(vib) ... 0.05 freq. 777.41 E(vib) ... 0.05 freq. 813.51 E(vib) ... 0.05 freq. 840.84 E(vib) ... 0.04 freq. 852.76 E(vib) ... 0.04 freq. 855.91 E(vib) ... 0.04 freq. 856.21 E(vib) ... 0.04 freq. 870.07 E(vib) ... 0.04 freq. 878.02 E(vib) ... 0.04 freq. 898.33 E(vib) ... 0.03 freq. 902.62 E(vib) ... 0.03 freq. 907.98 E(vib) ... 0.03 freq. 915.54 E(vib) ... 0.03 freq. 941.61 E(vib) ... 0.03 freq. 945.87 E(vib) ... 0.03 freq. 952.65 E(vib) ... 0.03 freq. 955.15 E(vib) ... 0.03 freq. 972.16 E(vib) ... 0.03 freq. 987.62 E(vib) ... 0.02 freq. 990.61 E(vib) ... 0.02 freq. 996.22 E(vib) ... 0.02 freq. 1000.44 E(vib) ... 0.02 freq. 1001.67 E(vib) ... 0.02 freq. 1010.06 E(vib) ... 0.02 freq. 1011.29 E(vib) ... 0.02 freq. 1027.05 E(vib) ... 0.02 freq. 1034.88 E(vib) ... 0.02 freq. 1036.11 E(vib) ... 0.02 freq. 1036.68 E(vib) ... 0.02 freq. 1038.09 E(vib) ... 0.02 freq. 1041.37 E(vib) ... 0.02 freq. 1042.57 E(vib) ... 0.02 freq. 1046.38 E(vib) ... 0.02 freq. 1056.16 E(vib) ... 0.02 freq. 1073.27 E(vib) ... 0.02 freq. 1076.78 E(vib) ... 0.02 freq. 1082.22 E(vib) ... 0.02 freq. 1096.38 E(vib) ... 0.02 freq. 1101.78 E(vib) ... 0.02 freq. 1105.57 E(vib) ... 0.02 freq. 1117.33 E(vib) ... 0.01 freq. 1120.29 E(vib) ... 0.01 freq. 1123.80 E(vib) ... 0.01 freq. 1133.46 E(vib) ... 0.01 freq. 1140.41 E(vib) ... 0.01 freq. 1140.81 E(vib) ... 0.01 freq. 1143.06 E(vib) ... 0.01 freq. 1147.50 E(vib) ... 0.01 freq. 1171.05 E(vib) ... 0.01 freq. 1177.74 E(vib) ... 0.01 freq. 1219.33 E(vib) ... 0.01 freq. 1236.81 E(vib) ... 0.01 freq. 1240.86 E(vib) ... 0.01 freq. 1243.62 E(vib) ... 0.01 freq. 1253.71 E(vib) ... 0.01 freq. 1273.38 E(vib) ... 0.01 freq. 1278.14 E(vib) ... 0.01 freq. 1282.71 E(vib) ... 0.01 freq. 1285.19 E(vib) ... 0.01 freq. 1293.17 E(vib) ... 0.01 freq. 1297.91 E(vib) ... 0.01 freq. 1306.68 E(vib) ... 0.01 freq. 1320.12 E(vib) ... 0.01 freq. 1341.89 E(vib) ... 0.01 freq. 1349.23 E(vib) ... 0.01 freq. 1355.31 E(vib) ... 0.01 freq. 1361.83 E(vib) ... 0.01 freq. 1365.13 E(vib) ... 0.01 freq. 1380.49 E(vib) ... 0.01 freq. 1384.62 E(vib) ... 0.00 freq. 1388.71 E(vib) ... 0.00 freq. 1397.74 E(vib) ... 0.00 freq. 1415.28 E(vib) ... 0.00 freq. 1420.40 E(vib) ... 0.00 freq. 1423.96 E(vib) ... 0.00 freq. 1435.77 E(vib) ... 0.00 freq. 1441.59 E(vib) ... 0.00 freq. 1442.58 E(vib) ... 0.00 freq. 1451.66 E(vib) ... 0.00 freq. 1460.74 E(vib) ... 0.00 freq. 1468.14 E(vib) ... 0.00 freq. 1474.00 E(vib) ... 0.00 freq. 1476.64 E(vib) ... 0.00 freq. 1482.27 E(vib) ... 0.00 freq. 1513.72 E(vib) ... 0.00 freq. 1518.66 E(vib) ... 0.00 freq. 1520.58 E(vib) ... 0.00 freq. 1529.70 E(vib) ... 0.00 freq. 1633.12 E(vib) ... 0.00 freq. 1639.60 E(vib) ... 0.00 freq. 1640.07 E(vib) ... 0.00 freq. 1653.33 E(vib) ... 0.00 freq. 1673.45 E(vib) ... 0.00 freq. 1675.09 E(vib) ... 0.00 freq. 1675.78 E(vib) ... 0.00 freq. 1676.61 E(vib) ... 0.00 freq. 3054.31 E(vib) ... 0.00 freq. 3054.63 E(vib) ... 0.00 freq. 3057.71 E(vib) ... 0.00 freq. 3058.41 E(vib) ... 0.00 freq. 3060.06 E(vib) ... 0.00 freq. 3062.89 E(vib) ... 0.00 freq. 3109.34 E(vib) ... 0.00 freq. 3112.07 E(vib) ... 0.00 freq. 3112.67 E(vib) ... 0.00 freq. 3118.64 E(vib) ... 0.00 freq. 3143.20 E(vib) ... 0.00 freq. 3148.80 E(vib) ... 0.00 freq. 3177.35 E(vib) ... 0.00 freq. 3184.69 E(vib) ... 0.00 freq. 3198.57 E(vib) ... 0.00 freq. 3203.66 E(vib) ... 0.00 freq. 3205.21 E(vib) ... 0.00 freq. 3205.85 E(vib) ... 0.00 freq. 3206.32 E(vib) ... 0.00 freq. 3215.70 E(vib) ... 0.00 freq. 3221.67 E(vib) ... 0.00 freq. 3221.83 E(vib) ... 0.00 freq. 3223.04 E(vib) ... 0.00 freq. 3224.34 E(vib) ... 0.00 freq. 3228.81 E(vib) ... 0.00 freq. 3233.17 E(vib) ... 0.00 freq. 3234.70 E(vib) ... 0.00 freq. 3237.10 E(vib) ... 0.00 freq. 3251.30 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 ... -2655.09304974 Eh Zero point energy ... 0.52376453 Eh 328.67 kcal/mol Thermal vibrational correction ... 0.02310146 Eh 14.50 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 -2654.54335121 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02593401 Eh 16.27 kcal/mol Non-thermal (ZPE) correction 0.52376453 Eh 328.67 kcal/mol ----------------------------------------------------------------------- Total correction 0.54969853 Eh 344.94 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2654.54335121 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2654.54240700 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: 0.005788 0.004181 0.003219 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 ... 0.03906509 Eh 24.51 kcal/mol Rotational entropy ... 0.01723784 Eh 10.82 kcal/mol Translational entropy ... 0.02113759 Eh 13.26 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07847781 Eh 49.25 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2654.54240700 Eh Total entropy correction ... -0.07847781 Eh -49.25 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2654.62088481 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.47216493 Eh 296.29 kcal/mol Timings for individual modules: Sum of individual times ... 7889.783 sec (= 131.496 min) GTO integral calculation ... 2.526 sec (= 0.042 min) 0.0 % SCF iterations ... 297.042 sec (= 4.951 min) 3.8 % Analytical frequency calculation... 7590.215 sec (= 126.504 min) 96.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 11 minutes 34 seconds 114 msec