***************** * 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 = 038_Freq_O.inp | 1> #Calculationg Frequencies for [FeIV(O)(13-TMC)]2+ Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %MOInp "038_Opt_O.gbw" | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 2 3 | 14> Fe -0.00296220049400 0.01191924357055 -0.14858822771300 newGTO "def2-TZVPP" end | 15> O -0.00303585226782 -0.03464293533290 1.43345295681336 newGTO "def2-TZVP" end | 16> N 2.04152882882978 0.01190274112261 -0.33326665829776 newGTO "def2-TZVP" end | 17> N -0.28174983763133 2.01752254515761 -0.51357220339057 newGTO "def2-TZVP" end | 18> N -2.00873026894369 -0.18179820248621 -0.42045052073035 newGTO "def2-TZVP" end | 19> N 0.07808789418195 -1.92806628942816 -0.61761500832305 newGTO "def2-TZVP" end | 20> C -2.80908513633452 -0.04566452298290 0.80739619411916 | 21> C -2.27424768254793 -1.50793101401180 -1.04170260283348 | 22> C -0.99618698819755 -2.02767175247023 -1.63030280161058 | 23> C 1.40775780790468 -2.17790573434764 -1.21804520479522 | 24> C 2.42791298040647 -1.42171705283459 -0.42555635281560 | 25> C 2.77111907308118 0.58639487824995 0.80830657587621 | 26> C -2.28714939001146 0.91205438550777 -1.37423879589172 | 27> C -1.72934143970494 2.18906533854283 -0.82134564611802 | 28> C 0.06349107509715 2.92560093390885 0.59009269860095 | 29> C -0.14526863412528 -2.83627307141920 0.51925201785501 | 30> C 0.48124497636118 2.35494847796167 -1.74575470130461 | 31> C 1.97346028143998 2.14138279547934 -1.68787896210352 | 32> C 2.41264195318794 0.70084622060487 -1.59482398140285 | 33> H 1.62677886857054 -3.25782572840929 -1.21991175633586 | 34> H 1.38240280020246 -1.84629236615721 -2.26454118936214 | 35> H 2.48918961448615 -1.81437648189691 0.59764084841325 | 36> H 3.43018597875158 -1.51097333139142 -0.87709154205885 | 37> H 3.50947870266377 0.63346858952646 -1.69814315442138 | 38> H 1.97831402541711 0.13429126534916 -2.43273227795791 | 39> H 2.44005923977187 2.76156312116824 -0.90891613416869 | 40> H 2.37480697801557 2.52733840570382 -2.63921165491315 | 41> H 0.26865028675478 3.41281647739990 -1.97679154600764 | 42> H 0.05483774172660 1.76166462199058 -2.57122296095552 | 43> H -2.24578585386254 2.47285690880418 0.10333599412727 | 44> H -1.86444301779732 3.01816375560626 -1.53333307215276 | 45> H -3.37200125007557 0.99708654758726 -1.55121070514690 | 46> H -1.82087198570711 0.65546079814912 -2.33919876386137 | 47> H -2.65753184993791 -2.18508665219632 -0.26930344270890 | 48> H -3.05385095433920 -1.41700114089851 -1.81411593268224 | 49> H -1.10238163686466 -3.06790295728489 -1.98088218605552 | 50> H -0.69027340998292 -1.42682822437354 -2.50281377292721 | 51> H 0.70464135712744 -2.77169319182167 1.20878197204849 | 52> H -1.04894619518572 -2.56173437178099 1.07419431883484 | 53> H -0.23931592980570 -3.86780641262766 0.14076727634062 | 54> H 2.56239131582222 1.65552702671830 0.91604427403219 | 55> H 2.46196785534096 0.07410844772433 1.72773088040250 | 56> H 3.85459241566468 0.45003474279750 0.64844238975091 | 57> H 1.13326128815986 2.88135884020114 0.81559459217472 | 58> H -0.19760746039372 3.95932018726718 0.30461369590365 | 59> H -0.49733281617142 2.63432919551959 1.48751059912634 | 60> H -3.87994895728656 -0.10847937299892 0.54837775367867 | 61> H -2.54542673810970 -0.85519724055325 1.49767838648371 | 62> H -2.60650785318735 0.90773155608511 1.30848833446451 | 63> * | 64> | 65> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.002962 0.011919 -0.148588 O -0.003036 -0.034643 1.433453 N 2.041529 0.011903 -0.333267 N -0.281750 2.017523 -0.513572 N -2.008730 -0.181798 -0.420451 N 0.078088 -1.928066 -0.617615 C -2.809085 -0.045665 0.807396 C -2.274248 -1.507931 -1.041703 C -0.996187 -2.027672 -1.630303 C 1.407758 -2.177906 -1.218045 C 2.427913 -1.421717 -0.425556 C 2.771119 0.586395 0.808307 C -2.287149 0.912054 -1.374239 C -1.729341 2.189065 -0.821346 C 0.063491 2.925601 0.590093 C -0.145269 -2.836273 0.519252 C 0.481245 2.354948 -1.745755 C 1.973460 2.141383 -1.687879 C 2.412642 0.700846 -1.594824 H 1.626779 -3.257826 -1.219912 H 1.382403 -1.846292 -2.264541 H 2.489190 -1.814376 0.597641 H 3.430186 -1.510973 -0.877092 H 3.509479 0.633469 -1.698143 H 1.978314 0.134291 -2.432732 H 2.440059 2.761563 -0.908916 H 2.374807 2.527338 -2.639212 H 0.268650 3.412816 -1.976792 H 0.054838 1.761665 -2.571223 H -2.245786 2.472857 0.103336 H -1.864443 3.018164 -1.533333 H -3.372001 0.997087 -1.551211 H -1.820872 0.655461 -2.339199 H -2.657532 -2.185087 -0.269303 H -3.053851 -1.417001 -1.814116 H -1.102382 -3.067903 -1.980882 H -0.690273 -1.426828 -2.502814 H 0.704641 -2.771693 1.208782 H -1.048946 -2.561734 1.074194 H -0.239316 -3.867806 0.140767 H 2.562391 1.655527 0.916044 H 2.461968 0.074108 1.727731 H 3.854592 0.450035 0.648442 H 1.133261 2.881359 0.815595 H -0.197607 3.959320 0.304614 H -0.497333 2.634329 1.487511 H -3.879949 -0.108479 0.548378 H -2.545427 -0.855197 1.497678 H -2.606508 0.907732 1.308488 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.005598 0.022524 -0.280791 1 O 8.0000 0 15.999 -0.005737 -0.065466 2.708834 2 N 7.0000 0 14.007 3.857930 0.022493 -0.629783 3 N 7.0000 0 14.007 -0.532430 3.812565 -0.970511 4 N 7.0000 0 14.007 -3.795950 -0.343549 -0.794536 5 N 7.0000 0 14.007 0.147565 -3.643517 -1.167123 6 C 6.0000 0 12.011 -5.308402 -0.086293 1.525758 7 C 6.0000 0 12.011 -4.297705 -2.849577 -1.968533 8 C 6.0000 0 12.011 -1.882521 -3.831744 -3.080826 9 C 6.0000 0 12.011 2.660277 -4.115645 -2.301772 10 C 6.0000 0 12.011 4.588091 -2.686656 -0.804185 11 C 6.0000 0 12.011 5.236656 1.108126 1.527478 12 C 6.0000 0 12.011 -4.322086 1.723533 -2.596935 13 C 6.0000 0 12.011 -3.267982 4.136734 -1.552118 14 C 6.0000 0 12.011 0.119981 5.528585 1.115114 15 C 6.0000 0 12.011 -0.274518 -5.359779 0.981244 16 C 6.0000 0 12.011 0.909421 4.450208 -3.298998 17 C 6.0000 0 12.011 3.729299 4.046627 -3.189629 18 C 6.0000 0 12.011 4.559233 1.324407 -3.013781 19 H 1.0000 0 1.008 3.074167 -6.156398 -2.305299 20 H 1.0000 0 1.008 2.612363 -3.488987 -4.279363 21 H 1.0000 0 1.008 4.703887 -3.428675 1.129378 22 H 1.0000 0 1.008 6.482112 -2.855326 -1.657463 23 H 1.0000 0 1.008 6.631954 1.197082 -3.209025 24 H 1.0000 0 1.008 3.738472 0.253774 -4.597198 25 H 1.0000 0 1.008 4.611044 5.218598 -1.717603 26 H 1.0000 0 1.008 4.487735 4.775977 -4.987387 27 H 1.0000 0 1.008 0.507675 6.449288 -3.735595 28 H 1.0000 0 1.008 0.103628 3.329064 -4.858907 29 H 1.0000 0 1.008 -4.243920 4.673022 0.195277 30 H 1.0000 0 1.008 -3.523287 5.703503 -2.897580 31 H 1.0000 0 1.008 -6.372159 1.884221 -2.931363 32 H 1.0000 0 1.008 -3.440949 1.238641 -4.420445 33 H 1.0000 0 1.008 -5.022007 -4.129215 -0.508910 34 H 1.0000 0 1.008 -5.770942 -2.677744 -3.428182 35 H 1.0000 0 1.008 -2.083199 -5.797496 -3.743325 36 H 1.0000 0 1.008 -1.304428 -2.696315 -4.729633 37 H 1.0000 0 1.008 1.331579 -5.237741 2.284267 38 H 1.0000 0 1.008 -1.982221 -4.840976 2.029933 39 H 1.0000 0 1.008 -0.452242 -7.309095 0.266012 40 H 1.0000 0 1.008 4.842218 3.128493 1.731073 41 H 1.0000 0 1.008 4.652445 0.140045 3.264938 42 H 1.0000 0 1.008 7.284124 0.850442 1.225379 43 H 1.0000 0 1.008 2.141553 5.444979 1.541250 44 H 1.0000 0 1.008 -0.373424 7.482031 0.575636 45 H 1.0000 0 1.008 -0.939823 4.978161 2.810988 46 H 1.0000 0 1.008 -7.332041 -0.204996 1.036284 47 H 1.0000 0 1.008 -4.810159 -1.616089 2.830202 48 H 1.0000 0 1.008 -4.925586 1.715364 2.472685 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.582726240215 0.00000000 0.00000000 N 1 2 0 2.052815065217 95.16191985 0.00000000 N 1 2 3 2.057518032110 101.88710806 261.88759814 N 1 2 3 2.033357100876 97.51551694 174.10689293 N 1 2 3 1.997523243174 101.89582314 87.47134375 C 5 1 2 1.471974132795 114.58317303 10.82441675 C 5 1 2 1.488315114567 108.46217007 248.17577495 C 6 1 2 1.479704138621 101.33902911 131.96515751 C 6 1 2 1.480188585462 107.19491549 248.69708686 C 3 1 2 1.487641023207 105.32329003 90.59030711 C 3 1 2 1.471574866974 115.08650241 332.77251491 C 5 1 2 1.477749222660 101.63207389 131.27299726 C 4 1 2 1.489856660355 106.29205740 260.68402981 C 4 1 2 1.470331208887 115.91576921 20.91751631 C 6 1 2 1.472139372751 114.31007648 11.14655443 C 4 1 2 1.488049412645 107.36443182 145.84958913 C 17 4 1 1.508531212350 116.31662842 298.72397982 C 3 1 2 1.484552103657 108.99077408 207.69984060 H 10 6 1 1.101907846693 110.16110862 163.17635778 H 10 6 1 1.098072924761 108.35327675 280.39127480 H 11 3 1 1.097665142800 107.54187463 276.73883037 H 11 3 1 1.102906103709 109.84146677 159.94869632 H 19 3 1 1.103750629302 107.43566987 183.30835864 H 19 3 1 1.100779532696 108.02122060 298.21764701 H 18 17 4 1.099600523641 111.53543515 298.97151811 H 18 17 4 1.102304312032 106.10983219 185.12757307 H 17 4 1 1.103475976129 106.97595029 175.97476155 H 17 4 1 1.102364146367 107.43856352 61.90543980 H 14 4 1 1.096489226610 108.25378401 94.94918923 H 14 4 1 1.101173336224 109.84448876 211.47454547 H 13 5 1 1.102475887962 110.24857174 185.30521913 H 13 5 1 1.101999376870 108.24595462 68.47855814 H 8 5 1 1.096379028374 108.57955466 103.41520435 H 8 5 1 1.101213810002 110.21299971 220.69870430 H 9 6 1 1.102843673271 110.54593135 181.52636935 H 9 6 1 1.102665614617 107.66434283 65.20400436 H 16 6 1 1.096343519072 109.37443848 291.13583221 H 16 6 1 1.095429408670 111.20896496 50.11928698 H 16 6 1 1.102794916296 108.96325348 171.22616875 H 12 3 1 1.094631554060 111.29144637 294.70811190 H 12 3 1 1.096974436386 109.15675010 54.63075719 H 12 3 1 1.103659879055 109.03343139 174.69745656 H 15 4 1 1.094174015236 111.05684981 64.18830442 H 15 4 1 1.103741908682 109.19164489 184.17977493 H 15 4 1 1.097598082535 109.26000964 304.31272855 H 7 5 1 1.103533226004 109.06122881 176.81764893 H 7 5 1 1.096060434861 109.04030717 296.74516757 H 7 5 1 1.095944785263 111.18271829 55.79439101 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 2.990919138978 0.00000000 0.00000000 N 1 2 0 3.879258276847 95.16191985 0.00000000 N 1 2 3 3.888145596293 101.88710806 261.88759814 N 1 2 3 3.842488053120 97.51551694 174.10689293 N 1 2 3 3.774771875741 101.89582314 87.47134375 C 5 1 2 2.781627987199 114.58317303 10.82441675 C 5 1 2 2.812507967508 108.46217007 248.17577495 C 6 1 2 2.796235581224 101.33902911 131.96515751 C 6 1 2 2.797151053080 107.19491549 248.69708686 C 3 1 2 2.811234119448 105.32329003 90.59030711 C 3 1 2 2.780873484143 115.08650241 332.77251491 C 5 1 2 2.792541325443 101.63207389 131.27299726 C 4 1 2 2.815421066870 106.29205740 260.68402981 C 4 1 2 2.778523310953 115.91576921 20.91751631 C 6 1 2 2.781940245462 114.31007648 11.14655443 C 4 1 2 2.812005863642 107.36443182 145.84958913 C 17 4 1 2.850710855813 116.31662842 298.72397982 C 3 1 2 2.805396907448 108.99077408 207.69984060 H 10 6 1 2.082304055069 110.16110862 163.17635778 H 10 6 1 2.075057102872 108.35327675 280.39127480 H 11 3 1 2.074286506644 107.54187463 276.73883037 H 11 3 1 2.084190487440 109.84146677 159.94869632 H 19 3 1 2.085786409523 107.43566987 183.30835864 H 19 3 1 2.080171850621 108.02122060 298.21764701 H 18 17 4 2.077943846398 111.53543515 298.97151811 H 18 17 4 2.083053265981 106.10983219 185.12757307 H 17 4 1 2.085267390246 106.97595029 175.97476155 H 17 4 1 2.083166336488 107.43856352 61.90543980 H 14 4 1 2.072064347089 108.25378401 94.94918923 H 14 4 1 2.080916031441 109.84448876 211.47454547 H 13 5 1 2.083377497500 110.24857174 185.30521913 H 13 5 1 2.082477022037 108.24595462 68.47855814 H 8 5 1 2.071856102601 108.57955466 103.41520435 H 8 5 1 2.080992515797 110.21299971 220.69870430 H 9 6 1 2.084072511010 110.54593135 181.52636935 H 9 6 1 2.083736028919 107.66434283 65.20400436 H 16 6 1 2.071788999745 109.37443848 291.13583221 H 16 6 1 2.070061581430 111.20896496 50.11928698 H 16 6 1 2.083980373680 108.96325348 171.22616875 H 12 3 1 2.068553854721 111.29144637 294.70811190 H 12 3 1 2.072981260682 109.15675010 54.63075719 H 12 3 1 2.085614916410 109.03343139 174.69745656 H 15 4 1 2.067689231649 111.05684981 64.18830442 H 15 4 1 2.085769929940 109.19164489 184.17977493 H 15 4 1 2.074159781109 109.26000964 304.31272855 H 7 5 1 2.085375576830 109.06122881 176.81764893 H 7 5 1 2.071254048113 109.04030717 296.74516757 H 7 5 1 2.071035502046 111.18271829 55.79439101 --------------------- BASIS SET INFORMATION --------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6C basis set group => 4 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19H basis set group => 5 Atom 20H basis set group => 5 Atom 21H basis set group => 5 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 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 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 42H basis set group => 5 Atom 43H basis set group => 5 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 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6C basis set group => 4 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19H basis set group => 5 Atom 20H basis set group => 5 Atom 21H basis set group => 5 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 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 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 42H basis set group => 5 Atom 43H basis set group => 5 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 ************************************************************ * 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 ... 415 # of primitive gaussian functions ... 773 # of contracted shells ... 211 # of contracted basis functions ... 461 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 707 # of primitive gaussian functions ... 1847 # of contracted shells ... 443 # of contracted aux-basis functions ... 1301 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.82 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 ( 0.004 sec) 20364 of 22366 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.003 sec) Storage of shell pair data ... done ( 0.004 sec) Shell pair data done in ( 0.011 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.835 sec ( 0.014 min) One electron matrix time ... 0.254 sec ( 0.004 min) = 30.4% Schwartz matrix evaluation time ... 0.387 sec ( 0.006 min) = 46.3% Two index repulsion integral time ... 0.054 sec ( 0.001 min) = 6.5% Cholesky decomposition of V ... 0.098 sec ( 0.002 min) = 11.7% 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 .... 1301 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 038_Freq_O Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 3 Number of Electrons NEL .... 168 Basis Dimension Dim .... 461 Nuclear Repulsion ENuc .... 2383.0539344675 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 ... 2.738e-04 Time for diagonalization ... 0.036 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.036 sec Total time needed ... 0.073 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 038_Opt_O.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.2 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) ... 56784 ( 0.0 sec) # of grid points (after weights+screening) ... 48806 ( 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 ... 48806 Total number of batches ... 785 Average number of points per batch ... 62 Average number of grid points per atom ... 996 Average number of shells per batch ... 171.82 (81.43%) Average number of basis functions per batch ... 391.59 (84.94%) Average number of large shells per batch ... 130.00 (75.66%) Average number of large basis fcns per batch ... 289.96 (74.05%) Maximum spatial batch extension ... 4.90, 5.91, 15.61 au Average spatial batch extension ... 0.11, 0.11, 0.13 au Time for grid setup = 0.251 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) ... 21050 ( 0.0 sec) # of grid points (after weights+screening) ... 18242 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 18242 Total number of batches ... 308 Average number of points per batch ... 59 Average number of grid points per atom ... 372 Average number of shells per batch ... 174.14 (82.53%) Average number of basis functions per batch ... 399.00 (86.55%) Average number of large shells per batch ... 133.52 (76.67%) Average number of large basis fcns per batch ... 300.10 (75.21%) Maximum spatial batch extension ... 6.75, 4.10, 14.65 au Average spatial batch extension ... 0.17, 0.14, 0.20 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) ... 27042 ( 0.0 sec) # of grid points (after weights+screening) ... 23373 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.0 sec Total number of grid points ... 23373 Total number of batches ... 390 Average number of points per batch ... 59 Average number of grid points per atom ... 477 Average number of shells per batch ... 173.04 (82.01%) Average number of basis functions per batch ... 394.58 (85.59%) Average number of large shells per batch ... 132.23 (76.42%) Average number of large basis fcns per batch ... 294.69 (74.69%) Maximum spatial batch extension ... 6.15, 3.79, 16.30 au Average spatial batch extension ... 0.14, 0.13, 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 ... 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) ... 49036 ( 0.0 sec) # of grid points (after weights+screening) ... 42306 ( 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 ... 42306 Total number of batches ... 689 Average number of points per batch ... 61 Average number of grid points per atom ... 863 Average number of shells per batch ... 172.24 (81.63%) Average number of basis functions per batch ... 392.42 (85.12%) Average number of large shells per batch ... 131.02 (76.07%) Average number of large basis fcns per batch ... 293.47 (74.78%) Maximum spatial batch extension ... 4.95, 6.47, 14.63 au Average spatial batch extension ... 0.12, 0.12, 0.13 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 = 0.933 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 ... 1267 GEPOL Volume ... 2310.5211 GEPOL Surface-area ... 985.1072 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.3s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** 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 0 -2068.95899147 -2068.9589914748 0.000002 0.000002 0.000000 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 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) ... 223276 ( 0.0 sec) # of grid points (after weights+screening) ... 186992 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.6 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 186992 Total number of batches ... 2946 Average number of points per batch ... 63 Average number of grid points per atom ... 3816 Average number of shells per batch ... 165.99 (78.67%) Average number of basis functions per batch ... 373.60 (81.04%) Average number of large shells per batch ... 122.15 (73.59%) Average number of large basis fcns per batch ... 269.27 (72.08%) Maximum spatial batch extension ... 7.72, 10.09, 13.72 au Average spatial batch extension ... 0.07, 0.08, 0.08 au Final grid set up in 1.2 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.002266364 Integrated number of electrons ... 168.000491936 Previous integrated no of electrons ... 168.011603157 Old exchange energy = -19.300126768 Eh New exchange energy = -19.299738450 Eh Exchange energy change after final integration = 0.000388318 Eh Total energy after final integration = -2068.956336792 Eh Final COS-X integration done in = 8.532 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2068.95633679 Eh -56299.16412 eV Components: Nuclear Repulsion : 2383.05393447 Eh 64846.19427 eV Electronic Energy : -4452.01027126 Eh -121145.35839 eV One Electron Energy: -7536.73448381 Eh -205084.97162 eV Two Electron Energy: 3084.72421255 Eh 83939.61323 eV CPCM Dielectric : -0.25301645 Eh -6.88493 eV Virial components: Potential Energy : -4130.26441873 Eh -112390.20864 eV Kinetic Energy : 2061.30808194 Eh 56091.04452 eV Virial Ratio : 2.00371039 DFT components: N(Alpha) : 85.000250363220 electrons N(Beta) : 83.000241572699 electrons N(Total) : 168.000491935919 electrons E(X) : -145.059797563606 Eh E(C) : -6.996803605975 Eh E(XC) : -152.056601169581 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02653768 Charge-correction : 0.00559999 Eh 0.15238 eV Free-energy (cav+disp) : 0.00507862 Eh 0.13820 eV Corrected G(solv) : -2068.94565818 Eh -56298.87354 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.2751e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7264e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.4855e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.7113e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (038_Freq_O.gbw) **** **** DENSITY FILE WAS UPDATED (038_Freq_O.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (038_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 : 2.026853 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.026853 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.464071 -6951.5308 1 1.0000 -29.938272 -814.6618 2 1.0000 -25.856457 -703.5900 3 1.0000 -25.837739 -703.0806 4 1.0000 -25.836733 -703.0532 5 1.0000 -18.988921 -516.7148 6 1.0000 -14.264009 -388.1434 7 1.0000 -14.260044 -388.0355 8 1.0000 -14.257196 -387.9580 9 1.0000 -14.256868 -387.9491 10 1.0000 -10.114754 -275.2365 11 1.0000 -10.111446 -275.1464 12 1.0000 -10.108354 -275.0623 13 1.0000 -10.108253 -275.0595 14 1.0000 -10.106335 -275.0074 15 1.0000 -10.105283 -274.9787 16 1.0000 -10.105190 -274.9762 17 1.0000 -10.105145 -274.9750 18 1.0000 -10.091976 -274.6166 19 1.0000 -10.089123 -274.5390 20 1.0000 -10.087640 -274.4986 21 1.0000 -10.086382 -274.4644 22 1.0000 -10.069230 -273.9977 23 1.0000 -3.484959 -94.8306 24 1.0000 -2.307937 -62.8022 25 1.0000 -2.261443 -61.5370 26 1.0000 -2.259393 -61.4812 27 1.0000 -0.989729 -26.9319 28 1.0000 -0.970908 -26.4197 29 1.0000 -0.962318 -26.1860 30 1.0000 -0.947562 -25.7845 31 1.0000 -0.927196 -25.2303 32 1.0000 -0.803947 -21.8765 33 1.0000 -0.780145 -21.2288 34 1.0000 -0.765640 -20.8341 35 1.0000 -0.749317 -20.3899 36 1.0000 -0.715048 -19.4574 37 1.0000 -0.702135 -19.1061 38 1.0000 -0.694025 -18.8854 39 1.0000 -0.666444 -18.1349 40 1.0000 -0.652308 -17.7502 41 1.0000 -0.617949 -16.8152 42 1.0000 -0.614810 -16.7298 43 1.0000 -0.586477 -15.9588 44 1.0000 -0.580251 -15.7894 45 1.0000 -0.542493 -14.7620 46 1.0000 -0.538470 -14.6525 47 1.0000 -0.529807 -14.4168 48 1.0000 -0.519475 -14.1356 49 1.0000 -0.515625 -14.0309 50 1.0000 -0.509742 -13.8708 51 1.0000 -0.496920 -13.5219 52 1.0000 -0.490128 -13.3371 53 1.0000 -0.478729 -13.0269 54 1.0000 -0.477018 -12.9803 55 1.0000 -0.470811 -12.8114 56 1.0000 -0.458645 -12.4804 57 1.0000 -0.447389 -12.1741 58 1.0000 -0.436215 -11.8700 59 1.0000 -0.434346 -11.8192 60 1.0000 -0.427660 -11.6372 61 1.0000 -0.419369 -11.4116 62 1.0000 -0.413030 -11.2391 63 1.0000 -0.411898 -11.2083 64 1.0000 -0.407453 -11.0874 65 1.0000 -0.403014 -10.9666 66 1.0000 -0.399685 -10.8760 67 1.0000 -0.390989 -10.6394 68 1.0000 -0.386988 -10.5305 69 1.0000 -0.385905 -10.5010 70 1.0000 -0.383090 -10.4244 71 1.0000 -0.380343 -10.3497 72 1.0000 -0.377918 -10.2837 73 1.0000 -0.375701 -10.2233 74 1.0000 -0.367632 -10.0038 75 1.0000 -0.362943 -9.8762 76 1.0000 -0.355908 -9.6847 77 1.0000 -0.349766 -9.5176 78 1.0000 -0.347889 -9.4665 79 1.0000 -0.347598 -9.4586 80 1.0000 -0.320460 -8.7202 81 1.0000 -0.314268 -8.5517 82 1.0000 -0.298735 -8.1290 83 1.0000 -0.262348 -7.1388 84 1.0000 -0.256731 -6.9860 85 0.0000 -0.147539 -4.0147 86 0.0000 -0.133676 -3.6375 87 0.0000 0.001072 0.0292 88 0.0000 0.027409 0.7458 89 0.0000 0.031891 0.8678 90 0.0000 0.036240 0.9862 91 0.0000 0.045841 1.2474 92 0.0000 0.050228 1.3668 93 0.0000 0.054062 1.4711 94 0.0000 0.058487 1.5915 95 0.0000 0.064366 1.7515 96 0.0000 0.066671 1.8142 97 0.0000 0.074388 2.0242 98 0.0000 0.074737 2.0337 99 0.0000 0.077764 2.1161 100 0.0000 0.081315 2.2127 101 0.0000 0.089410 2.4330 102 0.0000 0.096505 2.6260 103 0.0000 0.100281 2.7288 104 0.0000 0.101806 2.7703 105 0.0000 0.106071 2.8863 106 0.0000 0.108230 2.9451 107 0.0000 0.109722 2.9857 108 0.0000 0.112807 3.0696 109 0.0000 0.115699 3.1483 110 0.0000 0.121780 3.3138 111 0.0000 0.124782 3.3955 112 0.0000 0.129062 3.5120 113 0.0000 0.132904 3.6165 114 0.0000 0.135195 3.6788 115 0.0000 0.141369 3.8469 116 0.0000 0.144365 3.9284 117 0.0000 0.153081 4.1655 118 0.0000 0.155211 4.2235 119 0.0000 0.159843 4.3496 120 0.0000 0.162815 4.4304 121 0.0000 0.166260 4.5242 122 0.0000 0.173783 4.7289 123 0.0000 0.177753 4.8369 124 0.0000 0.183940 5.0053 125 0.0000 0.188210 5.1215 126 0.0000 0.195316 5.3148 127 0.0000 0.204284 5.5589 128 0.0000 0.209904 5.7118 129 0.0000 0.213901 5.8205 130 0.0000 0.214554 5.8383 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18.6293 199 0.0000 0.690617 18.7926 200 0.0000 0.695170 18.9165 201 0.0000 0.696356 18.9488 202 0.0000 0.703789 19.1511 203 0.0000 0.707223 19.2445 204 0.0000 0.710910 19.3448 205 0.0000 0.717446 19.5227 206 0.0000 0.721655 19.6372 207 0.0000 0.729187 19.8422 208 0.0000 0.735364 20.0103 209 0.0000 0.744927 20.2705 210 0.0000 0.751609 20.4523 211 0.0000 0.753978 20.5168 212 0.0000 0.761544 20.7227 213 0.0000 0.766292 20.8519 214 0.0000 0.775184 21.0938 215 0.0000 0.794552 21.6209 216 0.0000 0.798174 21.7194 217 0.0000 0.805514 21.9191 218 0.0000 0.816084 22.2068 219 0.0000 0.825776 22.4705 220 0.0000 0.830309 22.5939 221 0.0000 0.840777 22.8787 222 0.0000 0.852146 23.1881 223 0.0000 0.868796 23.6411 224 0.0000 0.878544 23.9064 225 0.0000 0.900509 24.5041 226 0.0000 0.912626 24.8338 227 0.0000 0.920964 25.0607 228 0.0000 0.940227 25.5849 229 0.0000 0.951611 25.8947 230 0.0000 0.963823 26.2270 231 0.0000 0.977048 26.5868 232 0.0000 0.981138 26.6981 233 0.0000 1.006934 27.4001 234 0.0000 1.020929 27.7809 235 0.0000 1.036707 28.2102 236 0.0000 1.043764 28.4023 237 0.0000 1.054160 28.6851 238 0.0000 1.062172 28.9032 239 0.0000 1.072438 29.1825 240 0.0000 1.080198 29.3937 241 0.0000 1.109826 30.1999 242 0.0000 1.111520 30.2460 243 0.0000 1.130935 30.7743 244 0.0000 1.143103 31.1054 245 0.0000 1.164809 31.6961 246 0.0000 1.175988 32.0003 247 0.0000 1.198690 32.6180 248 0.0000 1.211312 32.9615 249 0.0000 1.223248 33.2863 250 0.0000 1.235199 33.6115 251 0.0000 1.250695 34.0331 252 0.0000 1.270596 34.5747 253 0.0000 1.283002 34.9123 254 0.0000 1.297736 35.3132 255 0.0000 1.325448 36.0673 256 0.0000 1.329010 36.1642 257 0.0000 1.338129 36.4123 258 0.0000 1.390697 37.8428 259 0.0000 1.407710 38.3057 260 0.0000 1.438532 39.1444 261 0.0000 1.451843 39.5067 262 0.0000 1.474896 40.1339 263 0.0000 1.486699 40.4551 264 0.0000 1.539813 41.9004 265 0.0000 1.554877 42.3104 266 0.0000 1.560185 42.4548 267 0.0000 1.574166 42.8352 268 0.0000 1.578320 42.9483 269 0.0000 1.590266 43.2733 270 0.0000 1.598187 43.4889 271 0.0000 1.616534 43.9881 272 0.0000 1.618716 44.0475 273 0.0000 1.627144 44.2768 274 0.0000 1.633676 44.4546 275 0.0000 1.644132 44.7391 276 0.0000 1.651062 44.9277 277 0.0000 1.675980 45.6057 278 0.0000 1.703612 46.3576 279 0.0000 1.724924 46.9376 280 0.0000 1.730065 47.0775 281 0.0000 1.737460 47.2787 282 0.0000 1.762850 47.9696 283 0.0000 1.785907 48.5970 284 0.0000 1.792195 48.7681 285 0.0000 1.806732 49.1637 286 0.0000 1.810978 49.2792 287 0.0000 1.843196 50.1559 288 0.0000 1.853818 50.4450 289 0.0000 1.858294 50.5668 290 0.0000 1.872954 50.9657 291 0.0000 1.882520 51.2260 292 0.0000 1.888126 51.3785 293 0.0000 1.919831 52.2412 294 0.0000 1.926894 52.4335 295 0.0000 1.935177 52.6588 296 0.0000 1.953509 53.1577 297 0.0000 1.963812 53.4380 298 0.0000 1.969022 53.5798 299 0.0000 1.982116 53.9361 300 0.0000 1.986183 54.0468 301 0.0000 1.994031 54.2603 302 0.0000 2.004706 54.5508 303 0.0000 2.015727 54.8507 304 0.0000 2.019645 54.9573 305 0.0000 2.025752 55.1235 306 0.0000 2.031847 55.2894 307 0.0000 2.054660 55.9101 308 0.0000 2.069526 56.3147 309 0.0000 2.071659 56.3727 310 0.0000 2.084151 56.7126 311 0.0000 2.086524 56.7772 312 0.0000 2.091119 56.9022 313 0.0000 2.097065 57.0640 314 0.0000 2.098131 57.0931 315 0.0000 2.116764 57.6001 316 0.0000 2.119152 57.6651 317 0.0000 2.131494 58.0009 318 0.0000 2.144793 58.3628 319 0.0000 2.152084 58.5612 320 0.0000 2.164875 58.9092 321 0.0000 2.181424 59.3596 322 0.0000 2.186669 59.5023 323 0.0000 2.210091 60.1396 324 0.0000 2.227701 60.6188 325 0.0000 2.236957 60.8707 326 0.0000 2.242765 61.0287 327 0.0000 2.247776 61.1651 328 0.0000 2.279805 62.0367 329 0.0000 2.306809 62.7715 330 0.0000 2.314885 62.9912 331 0.0000 2.318152 63.0801 332 0.0000 2.336270 63.5731 333 0.0000 2.356167 64.1146 334 0.0000 2.365156 64.3592 335 0.0000 2.374436 64.6117 336 0.0000 2.402664 65.3798 337 0.0000 2.415160 65.7199 338 0.0000 2.424146 65.9644 339 0.0000 2.437367 66.3241 340 0.0000 2.450094 66.6705 341 0.0000 2.467466 67.1432 342 0.0000 2.526036 68.7369 343 0.0000 2.539182 69.0947 344 0.0000 2.561457 69.7008 345 0.0000 2.565105 69.8000 346 0.0000 2.579172 70.1828 347 0.0000 2.600277 70.7571 348 0.0000 2.614477 71.1435 349 0.0000 2.643483 71.9328 350 0.0000 2.645339 71.9833 351 0.0000 2.666294 72.5535 352 0.0000 2.698416 73.4276 353 0.0000 2.730236 74.2935 354 0.0000 2.733752 74.3892 355 0.0000 2.762728 75.1776 356 0.0000 2.776047 75.5401 357 0.0000 2.810236 76.4704 358 0.0000 2.823684 76.8364 359 0.0000 2.865971 77.9870 360 0.0000 2.886762 78.5528 361 0.0000 2.909883 79.1819 362 0.0000 2.934590 79.8543 363 0.0000 2.950914 80.2985 364 0.0000 2.977920 81.0333 365 0.0000 3.007808 81.8466 366 0.0000 3.024371 82.2973 367 0.0000 3.042386 82.7875 368 0.0000 3.065575 83.4185 369 0.0000 3.075208 83.6807 370 0.0000 3.226834 87.8066 371 0.0000 3.256290 88.6082 372 0.0000 3.323336 90.4326 373 0.0000 3.397427 92.4487 374 0.0000 3.626661 98.6865 375 0.0000 3.650831 99.3442 376 0.0000 3.696174 100.5780 377 0.0000 3.914411 106.5165 378 0.0000 3.967609 107.9641 379 0.0000 3.996472 108.7495 380 0.0000 4.017882 109.3321 381 0.0000 4.022261 109.4513 382 0.0000 4.033014 109.7439 383 0.0000 4.047645 110.1420 384 0.0000 4.076507 110.9274 385 0.0000 4.098008 111.5125 386 0.0000 4.110116 111.8419 387 0.0000 4.118055 112.0580 388 0.0000 4.134023 112.4925 389 0.0000 4.138505 112.6144 390 0.0000 4.163492 113.2944 391 0.0000 4.167751 113.4103 392 0.0000 4.172009 113.5261 393 0.0000 4.176787 113.6561 394 0.0000 4.196439 114.1909 395 0.0000 4.202751 114.3627 396 0.0000 4.215174 114.7007 397 0.0000 4.221612 114.8759 398 0.0000 4.225868 114.9917 399 0.0000 4.236515 115.2814 400 0.0000 4.246481 115.5526 401 0.0000 4.272176 116.2518 402 0.0000 4.291226 116.7702 403 0.0000 4.321564 117.5957 404 0.0000 4.589403 124.8840 405 0.0000 4.598144 125.1219 406 0.0000 4.611876 125.4955 407 0.0000 4.624095 125.8280 408 0.0000 4.681426 127.3881 409 0.0000 4.717455 128.3685 410 0.0000 4.745748 129.1384 411 0.0000 4.759638 129.5163 412 0.0000 4.760127 129.5296 413 0.0000 4.789710 130.3346 414 0.0000 4.811243 130.9206 415 0.0000 4.847657 131.9115 416 0.0000 4.971620 135.2847 417 0.0000 4.979395 135.4962 418 0.0000 4.986551 135.6910 419 0.0000 5.001756 136.1047 420 0.0000 5.022545 136.6704 421 0.0000 5.029735 136.8660 422 0.0000 5.040955 137.1713 423 0.0000 5.054306 137.5346 424 0.0000 5.066851 137.8760 425 0.0000 5.072676 138.0345 426 0.0000 5.078174 138.1841 427 0.0000 5.115602 139.2026 428 0.0000 5.132356 139.6585 429 0.0000 5.134889 139.7274 430 0.0000 5.187640 141.1629 431 0.0000 5.314302 144.6095 432 0.0000 5.318430 144.7218 433 0.0000 5.333187 145.1234 434 0.0000 5.881665 160.0483 435 0.0000 6.310148 171.7079 436 0.0000 6.481142 176.3609 437 0.0000 6.537690 177.8996 438 0.0000 6.563743 178.6085 439 0.0000 7.032615 191.3672 440 0.0000 8.426590 229.2992 441 0.0000 8.435285 229.5358 442 0.0000 8.438354 229.6193 443 0.0000 8.441792 229.7128 444 0.0000 8.475971 230.6429 445 0.0000 8.523870 231.9463 446 0.0000 8.558722 232.8947 447 0.0000 8.568796 233.1688 448 0.0000 8.673143 236.0082 449 0.0000 9.169669 249.5194 450 0.0000 9.275207 252.3912 451 0.0000 9.303144 253.1514 452 0.0000 9.328966 253.8541 453 0.0000 9.522453 259.1191 454 0.0000 9.529786 259.3187 455 0.0000 9.752665 265.3835 456 0.0000 31.990950 870.5180 457 0.0000 32.072611 872.7401 458 0.0000 32.116199 873.9262 459 0.0000 32.174647 875.5166 460 0.0000 43.864789 1193.6216 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.250930 1.374098 1 O : -0.351965 0.699451 2 N : -0.801651 -0.022335 3 N : -0.768442 -0.005371 4 N : -0.837148 -0.023892 5 N : -0.849511 -0.018858 6 C : -0.009582 0.006704 7 C : 0.104396 -0.000140 8 C : 0.114714 0.000169 9 C : 0.105700 0.001186 10 C : 0.134308 -0.000609 11 C : -0.045808 0.006815 12 C : 0.103870 0.000778 13 C : 0.092747 -0.000245 14 C : -0.048786 0.005267 15 C : -0.015271 0.006485 16 C : 0.048495 -0.000753 17 C : -0.170295 -0.000078 18 C : 0.064602 0.000072 19 H : 0.160349 -0.001842 20 H : 0.156184 0.000146 21 H : 0.152531 0.000115 22 H : 0.151168 -0.000962 23 H : 0.147492 -0.003388 24 H : 0.155036 -0.000197 25 H : 0.159233 0.000030 26 H : 0.155163 0.000016 27 H : 0.146343 -0.002997 28 H : 0.166755 -0.000025 29 H : 0.159212 0.000096 30 H : 0.158887 -0.000822 31 H : 0.156660 -0.002720 32 H : 0.175980 -0.000058 33 H : 0.160005 0.000076 34 H : 0.167553 -0.001216 35 H : 0.157351 -0.002672 36 H : 0.174918 0.000023 37 H : 0.178229 -0.000085 38 H : 0.180954 -0.000007 39 H : 0.155989 -0.002668 40 H : 0.166976 -0.000286 41 H : 0.180725 -0.000197 42 H : 0.154483 -0.003385 43 H : 0.165883 -0.000146 44 H : 0.153845 -0.001708 45 H : 0.175876 0.000099 46 H : 0.158412 -0.003693 47 H : 0.170730 -0.000134 48 H : 0.175778 -0.000137 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.632181 s : 6.632181 pz : 4.130606 p : 12.474883 px : 4.167078 py : 4.177198 dz2 : 0.914362 d : 6.626541 dxz : 1.449606 dyz : 1.454322 dx2y2 : 0.885436 dxy : 1.922816 f0 : 0.003403 f : 0.015246 f+1 : 0.003739 f-1 : 0.003547 f+2 : 0.000891 f-2 : 0.000179 f+3 : 0.001801 f-3 : 0.001687 g0 : 0.000100 g : 0.000219 g+1 : 0.000045 g-1 : 0.000046 g+2 : 0.000001 g-2 : 0.000007 g+3 : 0.000003 g-3 : 0.000003 g+4 : 0.000008 g-4 : 0.000005 1 O s : 3.903174 s : 3.903174 pz : 1.292007 p : 4.423414 px : 1.557683 py : 1.573724 dz2 : 0.008101 d : 0.023381 dxz : 0.007138 dyz : 0.007098 dx2y2 : 0.000395 dxy : 0.000649 f0 : 0.000741 f : 0.001997 f+1 : 0.000579 f-1 : 0.000573 f+2 : 0.000032 f-2 : 0.000067 f+3 : 0.000003 f-3 : 0.000002 2 N s : 3.527378 s : 3.527378 pz : 1.349193 p : 4.174445 px : 1.524728 py : 1.300524 dz2 : 0.022846 d : 0.096660 dxz : 0.017701 dyz : 0.021137 dx2y2 : 0.016632 dxy : 0.018344 f0 : 0.000776 f : 0.003169 f+1 : 0.000356 f-1 : 0.000256 f+2 : 0.000679 f-2 : 0.000283 f+3 : 0.000350 f-3 : 0.000468 3 N s : 3.516343 s : 3.516343 pz : 1.339347 p : 4.153439 px : 1.289227 py : 1.524864 dz2 : 0.022256 d : 0.095518 dxz : 0.021174 dyz : 0.017426 dx2y2 : 0.017521 dxy : 0.017140 f0 : 0.000616 f : 0.003144 f+1 : 0.000286 f-1 : 0.000447 f+2 : 0.000639 f-2 : 0.000386 f+3 : 0.000343 f-3 : 0.000428 4 N s : 3.519647 s : 3.519647 pz : 1.378404 p : 4.217359 px : 1.513094 py : 1.325862 dz2 : 0.020447 d : 0.096811 dxz : 0.016870 dyz : 0.024483 dx2y2 : 0.016270 dxy : 0.018740 f0 : 0.000384 f : 0.003330 f+1 : 0.000356 f-1 : 0.000708 f+2 : 0.000576 f-2 : 0.000481 f+3 : 0.000381 f-3 : 0.000444 5 N s : 3.530310 s : 3.530310 pz : 1.403998 p : 4.216563 px : 1.295443 py : 1.517122 dz2 : 0.020318 d : 0.099233 dxz : 0.024648 dyz : 0.015777 dx2y2 : 0.017903 dxy : 0.020587 f0 : 0.000309 f : 0.003406 f+1 : 0.000708 f-1 : 0.000431 f+2 : 0.000593 f-2 : 0.000515 f+3 : 0.000483 f-3 : 0.000368 6 C s : 2.984298 s : 2.984298 pz : 0.895976 p : 2.983008 px : 0.977148 py : 1.109885 dz2 : 0.008374 d : 0.042276 dxz : 0.010396 dyz : 0.010274 dx2y2 : 0.011268 dxy : 0.001964 7 C s : 2.916826 s : 2.916826 pz : 0.998407 p : 2.931025 px : 1.069240 py : 0.863379 dz2 : 0.004399 d : 0.047753 dxz : 0.011284 dyz : 0.012296 dx2y2 : 0.011181 dxy : 0.008593 8 C s : 2.967374 s : 2.967374 pz : 0.980516 p : 2.868318 px : 0.870156 py : 1.017646 dz2 : 0.006551 d : 0.049594 dxz : 0.014742 dyz : 0.010275 dx2y2 : 0.011352 dxy : 0.006674 9 C s : 2.932914 s : 2.932914 pz : 1.053351 p : 2.912462 px : 0.806355 py : 1.052757 dz2 : 0.011881 d : 0.048924 dxz : 0.009797 dyz : 0.004920 dx2y2 : 0.013783 dxy : 0.008543 10 C s : 2.906584 s : 2.906584 pz : 1.048695 p : 2.910234 px : 1.044580 py : 0.816959 dz2 : 0.010571 d : 0.048874 dxz : 0.006458 dyz : 0.008355 dx2y2 : 0.014202 dxy : 0.009288 11 C s : 3.018743 s : 3.018743 pz : 0.931504 p : 2.984833 px : 0.993194 py : 1.060135 dz2 : 0.010619 d : 0.042232 dxz : 0.008358 dyz : 0.008096 dx2y2 : 0.011883 dxy : 0.003275 12 C s : 2.947892 s : 2.947892 pz : 0.993019 p : 2.898465 px : 1.030219 py : 0.875227 dz2 : 0.008863 d : 0.049774 dxz : 0.007622 dyz : 0.013781 dx2y2 : 0.012608 dxy : 0.006899 13 C s : 2.923705 s : 2.923705 pz : 1.037560 p : 2.935378 px : 0.829412 py : 1.068406 dz2 : 0.006788 d : 0.048170 dxz : 0.009538 dyz : 0.009834 dx2y2 : 0.013189 dxy : 0.008821 14 C s : 3.017770 s : 3.017770 pz : 0.930426 p : 2.988664 px : 1.092930 py : 0.965309 dz2 : 0.009241 d : 0.042352 dxz : 0.007440 dyz : 0.010634 dx2y2 : 0.012006 dxy : 0.003031 15 C s : 2.985476 s : 2.985476 pz : 0.923253 p : 2.987961 px : 1.110534 py : 0.954174 dz2 : 0.006290 d : 0.041835 dxz : 0.010808 dyz : 0.011380 dx2y2 : 0.011010 dxy : 0.002346 16 C s : 2.967794 s : 2.967794 pz : 0.923276 p : 2.933812 px : 0.996368 py : 1.014168 dz2 : 0.008827 d : 0.049899 dxz : 0.013944 dyz : 0.009505 dx2y2 : 0.011176 dxy : 0.006446 17 C s : 3.005799 s : 3.005799 pz : 1.079071 p : 3.127232 px : 1.014456 py : 1.033705 dz2 : 0.006224 d : 0.037264 dxz : 0.006152 dyz : 0.007405 dx2y2 : 0.008896 dxy : 0.008587 18 C s : 2.964097 s : 2.964097 pz : 0.903758 p : 2.921490 px : 1.021004 py : 0.996728 dz2 : 0.010230 d : 0.049812 dxz : 0.007363 dyz : 0.014889 dx2y2 : 0.011409 dxy : 0.005921 19 H s : 0.839651 s : 0.839651 20 H s : 0.843816 s : 0.843816 21 H s : 0.847469 s : 0.847469 22 H s : 0.848832 s : 0.848832 23 H s : 0.852508 s : 0.852508 24 H s : 0.844964 s : 0.844964 25 H s : 0.840767 s : 0.840767 26 H s : 0.844837 s : 0.844837 27 H s : 0.853657 s : 0.853657 28 H s : 0.833245 s : 0.833245 29 H s : 0.840788 s : 0.840788 30 H s : 0.841113 s : 0.841113 31 H s : 0.843340 s : 0.843340 32 H s : 0.824020 s : 0.824020 33 H s : 0.839995 s : 0.839995 34 H s : 0.832447 s : 0.832447 35 H s : 0.842649 s : 0.842649 36 H s : 0.825082 s : 0.825082 37 H s : 0.821771 s : 0.821771 38 H s : 0.819046 s : 0.819046 39 H s : 0.844011 s : 0.844011 40 H s : 0.833024 s : 0.833024 41 H s : 0.819275 s : 0.819275 42 H s : 0.845517 s : 0.845517 43 H s : 0.834117 s : 0.834117 44 H s : 0.846155 s : 0.846155 45 H s : 0.824124 s : 0.824124 46 H s : 0.841588 s : 0.841588 47 H s : 0.829270 s : 0.829270 48 H s : 0.824222 s : 0.824222 SPIN 0 Fes : 0.014848 s : 0.014848 pz : -0.006038 p : -0.010423 px : 0.000533 py : -0.004919 dz2 : 0.057479 d : 1.367841 dxz : 0.593446 dyz : 0.599729 dx2y2 : 0.110180 dxy : 0.007006 f0 : -0.000017 f : 0.001841 f+1 : 0.000866 f-1 : 0.000834 f+2 : 0.000003 f-2 : 0.000009 f+3 : 0.000072 f-3 : 0.000075 g0 : -0.000007 g : -0.000009 g+1 : -0.000003 g-1 : -0.000002 g+2 : -0.000005 g-2 : 0.000006 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.012425 s : 0.012425 pz : -0.029423 p : 0.688952 px : 0.370971 py : 0.347404 dz2 : 0.000054 d : -0.001732 dxz : -0.000957 dyz : -0.000827 dx2y2 : 0.000029 dxy : -0.000030 f0 : -0.000099 f : -0.000194 f+1 : -0.000053 f-1 : -0.000041 f+2 : 0.000003 f-2 : -0.000003 f+3 : 0.000000 f-3 : 0.000000 2 N s : -0.003454 s : -0.003454 pz : -0.001977 p : -0.019021 px : -0.016341 py : -0.000704 dz2 : 0.000034 d : 0.000121 dxz : 0.000190 dyz : 0.000019 dx2y2 : 0.000190 dxy : -0.000312 f0 : 0.000006 f : 0.000019 f+1 : -0.000002 f-1 : 0.000002 f+2 : 0.000010 f-2 : -0.000001 f+3 : 0.000003 f-3 : -0.000001 3 N s : -0.000348 s : -0.000348 pz : -0.000817 p : -0.005409 px : -0.000161 py : -0.004430 dz2 : 0.000072 d : 0.000361 dxz : -0.000026 dyz : 0.000309 dx2y2 : 0.000222 dxy : -0.000216 f0 : 0.000003 f : 0.000024 f+1 : 0.000002 f-1 : 0.000005 f+2 : 0.000005 f-2 : 0.000000 f+3 : 0.000002 f-3 : 0.000008 4 N s : -0.003725 s : -0.003725 pz : -0.001819 p : -0.020542 px : -0.017669 py : -0.001054 dz2 : 0.000030 d : 0.000349 dxz : 0.000315 dyz : -0.000025 dx2y2 : 0.000295 dxy : -0.000267 f0 : 0.000006 f : 0.000026 f+1 : 0.000001 f-1 : 0.000000 f+2 : 0.000013 f-2 : -0.000001 f+3 : 0.000005 f-3 : 0.000001 5 N s : -0.003198 s : -0.003198 pz : -0.002297 p : -0.016341 px : -0.000958 py : -0.013086 dz2 : 0.000075 d : 0.000633 dxz : -0.000058 dyz : 0.000465 dx2y2 : 0.000399 dxy : -0.000248 f0 : 0.000004 f : 0.000049 f+1 : 0.000002 f-1 : 0.000017 f+2 : 0.000011 f-2 : -0.000001 f+3 : 0.000002 f-3 : 0.000014 6 C s : 0.000493 s : 0.000493 pz : 0.004020 p : 0.006421 px : 0.001949 py : 0.000452 dz2 : -0.000065 d : -0.000210 dxz : -0.000002 dyz : 0.000002 dx2y2 : -0.000139 dxy : -0.000007 7 C s : 0.000431 s : 0.000431 pz : -0.000123 p : -0.000463 px : -0.000053 py : -0.000287 dz2 : -0.000005 d : -0.000107 dxz : -0.000021 dyz : 0.000001 dx2y2 : -0.000032 dxy : -0.000051 8 C s : 0.000389 s : 0.000389 pz : 0.000100 p : -0.000062 px : -0.000340 py : 0.000178 dz2 : 0.000013 d : -0.000158 dxz : 0.000000 dyz : -0.000061 dx2y2 : -0.000049 dxy : -0.000062 9 C s : 0.000798 s : 0.000798 pz : 0.000265 p : 0.000516 px : -0.000172 py : 0.000423 dz2 : 0.000001 d : -0.000128 dxz : -0.000001 dyz : 0.000005 dx2y2 : -0.000081 dxy : -0.000053 10 C s : 0.000345 s : 0.000345 pz : -0.000047 p : -0.000877 px : -0.000169 py : -0.000660 dz2 : -0.000000 d : -0.000077 dxz : -0.000011 dyz : 0.000001 dx2y2 : -0.000045 dxy : -0.000021 11 C s : 0.000594 s : 0.000594 pz : 0.004985 p : 0.006411 px : 0.001097 py : 0.000329 dz2 : -0.000069 d : -0.000190 dxz : -0.000003 dyz : 0.000009 dx2y2 : -0.000123 dxy : -0.000005 12 C s : 0.000532 s : 0.000532 pz : 0.000345 p : 0.000423 px : 0.000454 py : -0.000377 dz2 : -0.000004 d : -0.000177 dxz : -0.000035 dyz : -0.000007 dx2y2 : -0.000086 dxy : -0.000045 13 C s : 0.000629 s : 0.000629 pz : 0.000083 p : -0.000838 px : -0.000700 py : -0.000222 dz2 : -0.000001 d : -0.000035 dxz : 0.000001 dyz : 0.000003 dx2y2 : -0.000026 dxy : -0.000012 14 C s : 0.000355 s : 0.000355 pz : 0.002620 p : 0.004996 px : 0.000236 py : 0.002139 dz2 : -0.000019 d : -0.000084 dxz : 0.000013 dyz : -0.000015 dx2y2 : -0.000056 dxy : -0.000008 15 C s : 0.000383 s : 0.000383 pz : 0.002995 p : 0.006254 px : 0.000338 py : 0.002921 dz2 : -0.000017 d : -0.000153 dxz : -0.000003 dyz : -0.000023 dx2y2 : -0.000101 dxy : -0.000009 16 C s : 0.000313 s : 0.000313 pz : -0.000577 p : -0.000941 px : -0.000103 py : -0.000262 dz2 : -0.000011 d : -0.000125 dxz : -0.000014 dyz : -0.000025 dx2y2 : -0.000084 dxy : 0.000010 17 C s : 0.000011 s : 0.000011 pz : 0.000054 p : -0.000073 px : -0.000020 py : -0.000106 dz2 : -0.000001 d : -0.000016 dxz : -0.000001 dyz : 0.000001 dx2y2 : -0.000016 dxy : 0.000002 18 C s : 0.000523 s : 0.000523 pz : -0.000243 p : -0.000272 px : 0.000025 py : -0.000053 dz2 : -0.000034 d : -0.000179 dxz : -0.000030 dyz : -0.000012 dx2y2 : -0.000098 dxy : -0.000005 19 H s : -0.001842 s : -0.001842 20 H s : 0.000146 s : 0.000146 21 H s : 0.000115 s : 0.000115 22 H s : -0.000962 s : -0.000962 23 H s : -0.003388 s : -0.003388 24 H s : -0.000197 s : -0.000197 25 H s : 0.000030 s : 0.000030 26 H s : 0.000016 s : 0.000016 27 H s : -0.002997 s : -0.002997 28 H s : -0.000025 s : -0.000025 29 H s : 0.000096 s : 0.000096 30 H s : -0.000822 s : -0.000822 31 H s : -0.002720 s : -0.002720 32 H s : -0.000058 s : -0.000058 33 H s : 0.000076 s : 0.000076 34 H s : -0.001216 s : -0.001216 35 H s : -0.002672 s : -0.002672 36 H s : 0.000023 s : 0.000023 37 H s : -0.000085 s : -0.000085 38 H s : -0.000007 s : -0.000007 39 H s : -0.002668 s : -0.002668 40 H s : -0.000286 s : -0.000286 41 H s : -0.000197 s : -0.000197 42 H s : -0.003385 s : -0.003385 43 H s : -0.000146 s : -0.000146 44 H s : -0.001708 s : -0.001708 45 H s : 0.000099 s : 0.000099 46 H s : -0.003693 s : -0.003693 47 H s : -0.000134 s : -0.000134 48 H s : -0.000137 s : -0.000137 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.657796 1.369494 1 O : -0.053952 0.676215 2 N : -0.635464 -0.010674 3 N : -0.637235 0.002049 4 N : -0.629693 -0.012064 5 N : -0.627359 -0.006696 6 C : -0.022055 0.003456 7 C : 0.072065 -0.000888 8 C : 0.086103 -0.000875 9 C : 0.076170 -0.000424 10 C : 0.079073 -0.001354 11 C : -0.026086 0.003737 12 C : 0.080720 -0.000498 13 C : 0.072078 -0.001166 14 C : -0.024639 0.002754 15 C : -0.017946 0.003488 16 C : 0.060503 -0.001588 17 C : -0.197075 -0.000361 18 C : 0.060387 -0.001084 19 H : 0.172205 -0.001456 20 H : 0.168106 0.000124 21 H : 0.169007 0.000009 22 H : 0.164747 -0.000687 23 H : 0.162152 -0.002598 24 H : 0.163710 -0.000169 25 H : 0.150377 0.000040 26 H : 0.169295 0.000018 27 H : 0.163064 -0.002295 28 H : 0.167135 -0.000117 29 H : 0.166941 0.000068 30 H : 0.168453 -0.000497 31 H : 0.171308 -0.002088 32 H : 0.173815 -0.000140 33 H : 0.169083 0.000093 34 H : 0.173080 -0.000846 35 H : 0.173787 -0.002062 36 H : 0.176761 -0.000077 37 H : 0.167406 -0.000275 38 H : 0.165158 -0.000424 39 H : 0.156009 -0.001877 40 H : 0.152170 -0.000414 41 H : 0.168136 -0.000252 42 H : 0.154362 -0.002450 43 H : 0.152726 -0.000292 44 H : 0.154022 -0.001189 45 H : 0.165764 -0.000236 46 H : 0.155842 -0.002696 47 H : 0.164961 -0.000330 48 H : 0.162621 -0.000410 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.268241 s : 6.268241 pz : 4.233551 p : 12.917768 px : 4.340486 py : 4.343731 dz2 : 1.152614 d : 7.429516 dxz : 1.546637 dyz : 1.549714 dx2y2 : 1.134095 dxy : 2.046455 f0 : 0.013601 f : 0.041789 f+1 : 0.008916 f-1 : 0.008397 f+2 : 0.001893 f-2 : 0.000247 f+3 : 0.004544 f-3 : 0.004192 g0 : 0.000249 g : 0.000483 g+1 : 0.000085 g-1 : 0.000088 g+2 : 0.000009 g-2 : 0.000009 g+3 : 0.000006 g-3 : 0.000009 g+4 : 0.000016 g-4 : 0.000011 1 O s : 3.616264 s : 3.616264 pz : 1.340884 p : 4.375073 px : 1.507935 py : 1.526253 dz2 : 0.025913 d : 0.057361 dxz : 0.014333 dyz : 0.014390 dx2y2 : 0.000870 dxy : 0.001855 f0 : 0.002318 f : 0.005253 f+1 : 0.001303 f-1 : 0.001305 f+2 : 0.000089 f-2 : 0.000230 f+3 : 0.000005 f-3 : 0.000003 2 N s : 3.198990 s : 3.198990 pz : 1.330013 p : 4.095886 px : 1.455756 py : 1.310118 dz2 : 0.075445 d : 0.319014 dxz : 0.055320 dyz : 0.076159 dx2y2 : 0.060142 dxy : 0.051948 f0 : 0.004177 f : 0.021573 f+1 : 0.002874 f-1 : 0.002676 f+2 : 0.003622 f-2 : 0.003211 f+3 : 0.002248 f-3 : 0.002766 3 N s : 3.200812 s : 3.200812 pz : 1.336023 p : 4.098790 px : 1.310478 py : 1.452289 dz2 : 0.070379 d : 0.316129 dxz : 0.075165 dyz : 0.058773 dx2y2 : 0.064621 dxy : 0.047191 f0 : 0.003734 f : 0.021504 f+1 : 0.002893 f-1 : 0.003016 f+2 : 0.003595 f-2 : 0.003231 f+3 : 0.002470 f-3 : 0.002565 4 N s : 3.192509 s : 3.192509 pz : 1.337021 p : 4.095508 px : 1.452649 py : 1.305837 dz2 : 0.064359 d : 0.319724 dxz : 0.055621 dyz : 0.088335 dx2y2 : 0.062833 dxy : 0.048576 f0 : 0.002922 f : 0.021953 f+1 : 0.002459 f-1 : 0.004400 f+2 : 0.003322 f-2 : 0.003769 f+3 : 0.002316 f-3 : 0.002766 5 N s : 3.185412 s : 3.185412 pz : 1.343483 p : 4.092525 px : 1.307881 py : 1.441160 dz2 : 0.061680 d : 0.327207 dxz : 0.090791 dyz : 0.056103 dx2y2 : 0.066384 dxy : 0.052249 f0 : 0.002773 f : 0.022215 f+1 : 0.004448 f-1 : 0.002587 f+2 : 0.003225 f-2 : 0.003640 f+3 : 0.003059 f-3 : 0.002483 6 C s : 2.874545 s : 2.874545 pz : 0.921000 p : 3.055972 px : 1.016737 py : 1.118235 dz2 : 0.017658 d : 0.091539 dxz : 0.019591 dyz : 0.025204 dx2y2 : 0.025385 dxy : 0.003701 7 C s : 2.833024 s : 2.833024 pz : 1.059785 p : 2.987968 px : 1.047006 py : 0.881177 dz2 : 0.008683 d : 0.106943 dxz : 0.027403 dyz : 0.026527 dx2y2 : 0.024030 dxy : 0.020300 8 C s : 2.829193 s : 2.829193 pz : 0.963887 p : 2.974755 px : 0.925496 py : 1.085372 dz2 : 0.015554 d : 0.109949 dxz : 0.031364 dyz : 0.022510 dx2y2 : 0.025472 dxy : 0.015049 9 C s : 2.830092 s : 2.830092 pz : 1.047931 p : 2.984685 px : 0.859963 py : 1.076791 dz2 : 0.027622 d : 0.109053 dxz : 0.022111 dyz : 0.009670 dx2y2 : 0.028944 dxy : 0.020707 10 C s : 2.832722 s : 2.832722 pz : 1.092704 p : 2.979538 px : 1.047558 py : 0.839276 dz2 : 0.021768 d : 0.108667 dxz : 0.015411 dyz : 0.020057 dx2y2 : 0.029801 dxy : 0.021629 11 C s : 2.874617 s : 2.874617 pz : 0.951336 p : 3.060109 px : 1.032046 py : 1.076727 dz2 : 0.024459 d : 0.091361 dxz : 0.015794 dyz : 0.017289 dx2y2 : 0.027597 dxy : 0.006222 12 C s : 2.828391 s : 2.828391 pz : 0.982823 p : 2.980056 px : 1.077966 py : 0.919267 dz2 : 0.021529 d : 0.110833 dxz : 0.015834 dyz : 0.029073 dx2y2 : 0.028445 dxy : 0.015953 13 C s : 2.833254 s : 2.833254 pz : 1.093693 p : 2.987044 px : 0.842203 py : 1.051147 dz2 : 0.013556 d : 0.107625 dxz : 0.021680 dyz : 0.023250 dx2y2 : 0.028036 dxy : 0.021102 14 C s : 2.874737 s : 2.874737 pz : 0.959103 p : 3.058056 px : 1.103092 py : 0.995861 dz2 : 0.021217 d : 0.091846 dxz : 0.017092 dyz : 0.020115 dx2y2 : 0.027182 dxy : 0.006240 15 C s : 2.871881 s : 2.871881 pz : 0.951546 p : 3.054915 px : 1.114354 py : 0.989015 dz2 : 0.013546 d : 0.091150 dxz : 0.026403 dyz : 0.021864 dx2y2 : 0.024614 dxy : 0.004724 16 C s : 2.836824 s : 2.836824 pz : 0.911202 p : 2.992063 px : 1.007032 py : 1.073829 dz2 : 0.020779 d : 0.110610 dxz : 0.028721 dyz : 0.020592 dx2y2 : 0.027445 dxy : 0.013073 17 C s : 2.889442 s : 2.889442 pz : 1.121209 p : 3.218487 px : 1.043991 py : 1.053287 dz2 : 0.015064 d : 0.089146 dxz : 0.013548 dyz : 0.016438 dx2y2 : 0.024553 dxy : 0.019544 18 C s : 2.835829 s : 2.835829 pz : 0.908024 p : 2.993071 px : 1.069702 py : 1.015345 dz2 : 0.023851 d : 0.110713 dxz : 0.015296 dyz : 0.031394 dx2y2 : 0.027380 dxy : 0.012792 19 H s : 0.827795 s : 0.827795 20 H s : 0.831894 s : 0.831894 21 H s : 0.830993 s : 0.830993 22 H s : 0.835253 s : 0.835253 23 H s : 0.837848 s : 0.837848 24 H s : 0.836290 s : 0.836290 25 H s : 0.849623 s : 0.849623 26 H s : 0.830705 s : 0.830705 27 H s : 0.836936 s : 0.836936 28 H s : 0.832865 s : 0.832865 29 H s : 0.833059 s : 0.833059 30 H s : 0.831547 s : 0.831547 31 H s : 0.828692 s : 0.828692 32 H s : 0.826185 s : 0.826185 33 H s : 0.830917 s : 0.830917 34 H s : 0.826920 s : 0.826920 35 H s : 0.826213 s : 0.826213 36 H s : 0.823239 s : 0.823239 37 H s : 0.832594 s : 0.832594 38 H s : 0.834842 s : 0.834842 39 H s : 0.843991 s : 0.843991 40 H s : 0.847830 s : 0.847830 41 H s : 0.831864 s : 0.831864 42 H s : 0.845638 s : 0.845638 43 H s : 0.847274 s : 0.847274 44 H s : 0.845978 s : 0.845978 45 H s : 0.834236 s : 0.834236 46 H s : 0.844158 s : 0.844158 47 H s : 0.835039 s : 0.835039 48 H s : 0.837379 s : 0.837379 SPIN 0 Fes : 0.001800 s : 0.001800 pz : -0.004372 p : -0.004996 px : 0.000861 py : -0.001485 dz2 : 0.050807 d : 1.366556 dxz : 0.598722 dyz : 0.607125 dx2y2 : 0.100006 dxy : 0.009895 f0 : -0.000048 f : 0.006113 f+1 : 0.003016 f-1 : 0.002832 f+2 : -0.000034 f-2 : 0.000009 f+3 : 0.000144 f-3 : 0.000194 g0 : -0.000006 g : 0.000022 g+1 : 0.000013 g-1 : 0.000010 g+2 : -0.000003 g-2 : 0.000007 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.008633 s : 0.008633 pz : -0.024162 p : 0.656936 px : 0.352807 py : 0.328290 dz2 : 0.000210 d : 0.009718 dxz : 0.004602 dyz : 0.004991 dx2y2 : 0.000047 dxy : -0.000132 f0 : -0.000045 f : 0.000928 f+1 : 0.000469 f-1 : 0.000502 f+2 : 0.000011 f-2 : -0.000010 f+3 : -0.000000 f-3 : 0.000000 2 N s : 0.000886 s : 0.000886 pz : -0.001369 p : -0.013267 px : -0.011565 py : -0.000333 dz2 : 0.000266 d : 0.001623 dxz : 0.001036 dyz : 0.000134 dx2y2 : 0.000964 dxy : -0.000777 f0 : 0.000027 f : 0.000085 f+1 : 0.000007 f-1 : -0.000013 f+2 : 0.000041 f-2 : 0.000014 f+3 : 0.000030 f-3 : -0.000020 3 N s : 0.002327 s : 0.002327 pz : -0.001146 p : -0.002833 px : 0.000094 py : -0.001781 dz2 : 0.000474 d : 0.002424 dxz : -0.000073 dyz : 0.001307 dx2y2 : 0.001164 dxy : -0.000448 f0 : 0.000017 f : 0.000131 f+1 : -0.000013 f-1 : 0.000067 f+2 : 0.000000 f-2 : 0.000016 f+3 : 0.000006 f-3 : 0.000038 4 N s : 0.000590 s : 0.000590 pz : -0.002079 p : -0.015435 px : -0.013155 py : -0.000200 dz2 : 0.000336 d : 0.002666 dxz : 0.001487 dyz : -0.000057 dx2y2 : 0.001468 dxy : -0.000568 f0 : 0.000045 f : 0.000116 f+1 : 0.000039 f-1 : -0.000005 f+2 : 0.000012 f-2 : 0.000007 f+3 : 0.000030 f-3 : -0.000013 5 N s : 0.001259 s : 0.001259 pz : -0.002774 p : -0.011673 px : 0.000210 py : -0.009109 dz2 : 0.000608 d : 0.003491 dxz : -0.000178 dyz : 0.001639 dx2y2 : 0.001868 dxy : -0.000446 f0 : 0.000029 f : 0.000227 f+1 : 0.000008 f-1 : 0.000130 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000002 f-3 : 0.000062 6 C s : -0.000188 s : -0.000188 pz : 0.003368 p : 0.004088 px : 0.000512 py : 0.000208 dz2 : -0.000191 d : -0.000444 dxz : 0.000057 dyz : -0.000003 dx2y2 : -0.000297 dxy : -0.000010 7 C s : -0.000158 s : -0.000158 pz : -0.000225 p : -0.000503 px : -0.000207 py : -0.000071 dz2 : -0.000008 d : -0.000228 dxz : -0.000045 dyz : -0.000009 dx2y2 : -0.000050 dxy : -0.000116 8 C s : -0.000083 s : -0.000083 pz : -0.000035 p : -0.000447 px : -0.000303 py : -0.000109 dz2 : 0.000038 d : -0.000344 dxz : -0.000014 dyz : -0.000127 dx2y2 : -0.000103 dxy : -0.000137 9 C s : -0.000176 s : -0.000176 pz : 0.000016 p : 0.000036 px : -0.000016 py : 0.000036 dz2 : 0.000001 d : -0.000284 dxz : -0.000020 dyz : 0.000019 dx2y2 : -0.000162 dxy : -0.000122 10 C s : -0.000188 s : -0.000188 pz : -0.000271 p : -0.001021 px : -0.000180 py : -0.000570 dz2 : -0.000004 d : -0.000144 dxz : -0.000019 dyz : -0.000002 dx2y2 : -0.000072 dxy : -0.000047 11 C s : -0.000144 s : -0.000144 pz : 0.004142 p : 0.004279 px : 0.000060 py : 0.000077 dz2 : -0.000155 d : -0.000398 dxz : 0.000050 dyz : -0.000023 dx2y2 : -0.000260 dxy : -0.000010 12 C s : 0.000005 s : 0.000005 pz : 0.000108 p : -0.000116 px : 0.000053 py : -0.000276 dz2 : -0.000002 d : -0.000387 dxz : -0.000071 dyz : -0.000020 dx2y2 : -0.000181 dxy : -0.000114 13 C s : -0.000219 s : -0.000219 pz : -0.000140 p : -0.000932 px : -0.000554 py : -0.000238 dz2 : 0.000003 d : -0.000014 dxz : -0.000006 dyz : 0.000022 dx2y2 : -0.000031 dxy : -0.000002 14 C s : -0.000192 s : -0.000192 pz : 0.002349 p : 0.003098 px : 0.000069 py : 0.000680 dz2 : -0.000076 d : -0.000153 dxz : 0.000002 dyz : 0.000020 dx2y2 : -0.000087 dxy : -0.000013 15 C s : -0.000215 s : -0.000215 pz : 0.002671 p : 0.004011 px : 0.000127 py : 0.001213 dz2 : -0.000101 d : -0.000308 dxz : -0.000010 dyz : 0.000007 dx2y2 : -0.000189 dxy : -0.000015 16 C s : -0.000234 s : -0.000234 pz : -0.000492 p : -0.001120 px : -0.000075 py : -0.000553 dz2 : -0.000012 d : -0.000235 dxz : -0.000014 dyz : -0.000051 dx2y2 : -0.000180 dxy : 0.000021 17 C s : -0.000084 s : -0.000084 pz : -0.000019 p : -0.000242 px : -0.000091 py : -0.000132 dz2 : -0.000004 d : -0.000036 dxz : -0.000002 dyz : 0.000003 dx2y2 : -0.000035 dxy : 0.000002 18 C s : -0.000098 s : -0.000098 pz : -0.000199 p : -0.000611 px : -0.000387 py : -0.000025 dz2 : -0.000056 d : -0.000375 dxz : -0.000065 dyz : -0.000020 dx2y2 : -0.000222 dxy : -0.000012 19 H s : -0.001456 s : -0.001456 20 H s : 0.000124 s : 0.000124 21 H s : 0.000009 s : 0.000009 22 H s : -0.000687 s : -0.000687 23 H s : -0.002598 s : -0.002598 24 H s : -0.000169 s : -0.000169 25 H s : 0.000040 s : 0.000040 26 H s : 0.000018 s : 0.000018 27 H s : -0.002295 s : -0.002295 28 H s : -0.000117 s : -0.000117 29 H s : 0.000068 s : 0.000068 30 H s : -0.000497 s : -0.000497 31 H s : -0.002088 s : -0.002088 32 H s : -0.000140 s : -0.000140 33 H s : 0.000093 s : 0.000093 34 H s : -0.000846 s : -0.000846 35 H s : -0.002062 s : -0.002062 36 H s : -0.000077 s : -0.000077 37 H s : -0.000275 s : -0.000275 38 H s : -0.000424 s : -0.000424 39 H s : -0.001877 s : -0.001877 40 H s : -0.000414 s : -0.000414 41 H s : -0.000252 s : -0.000252 42 H s : -0.002450 s : -0.002450 43 H s : -0.000292 s : -0.000292 44 H s : -0.001189 s : -0.001189 45 H s : -0.000236 s : -0.000236 46 H s : -0.002696 s : -0.002696 47 H s : -0.000330 s : -0.000330 48 H s : -0.000410 s : -0.000410 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Fe 25.7491 26.0000 0.2509 5.9930 5.1618 0.8312 1 O 8.3520 8.0000 -0.3520 2.3757 2.1084 0.2673 2 N 7.8017 7.0000 -0.8017 3.6206 3.6203 0.0004 3 N 7.7684 7.0000 -0.7684 3.5758 3.5757 0.0001 4 N 7.8371 7.0000 -0.8371 3.6634 3.6629 0.0005 5 N 7.8495 7.0000 -0.8495 3.6962 3.6959 0.0003 6 C 6.0096 6.0000 -0.0096 3.8573 3.8572 0.0000 7 C 5.8956 6.0000 0.1044 3.9888 3.9888 0.0000 8 C 5.8853 6.0000 0.1147 3.9492 3.9492 0.0000 9 C 5.8943 6.0000 0.1057 3.9841 3.9841 0.0000 10 C 5.8657 6.0000 0.1343 3.9650 3.9650 -0.0000 11 C 6.0458 6.0000 -0.0458 3.8532 3.8532 0.0000 12 C 5.8961 6.0000 0.1039 3.9448 3.9448 0.0000 13 C 5.9073 6.0000 0.0927 3.9874 3.9874 0.0000 14 C 6.0488 6.0000 -0.0488 3.8660 3.8660 0.0000 15 C 6.0153 6.0000 -0.0153 3.8317 3.8317 0.0000 16 C 5.9515 6.0000 0.0485 3.9854 3.9854 0.0000 17 C 6.1703 6.0000 -0.1703 4.1461 4.1461 0.0000 18 C 5.9354 6.0000 0.0646 3.9583 3.9583 0.0000 19 H 0.8397 1.0000 0.1603 0.9516 0.9516 0.0000 20 H 0.8438 1.0000 0.1562 0.9661 0.9661 0.0000 21 H 0.8475 1.0000 0.1525 0.9662 0.9662 0.0000 22 H 0.8488 1.0000 0.1512 0.9551 0.9551 0.0000 23 H 0.8525 1.0000 0.1475 0.9523 0.9523 0.0000 24 H 0.8450 1.0000 0.1550 0.9603 0.9603 0.0000 25 H 0.8408 1.0000 0.1592 0.9526 0.9526 0.0000 26 H 0.8448 1.0000 0.1552 0.9429 0.9429 0.0000 27 H 0.8537 1.0000 0.1463 0.9521 0.9521 0.0000 28 H 0.8332 1.0000 0.1668 0.9494 0.9494 0.0000 29 H 0.8408 1.0000 0.1592 0.9646 0.9646 0.0000 30 H 0.8411 1.0000 0.1589 0.9546 0.9546 0.0000 31 H 0.8433 1.0000 0.1567 0.9519 0.9519 0.0000 32 H 0.8240 1.0000 0.1760 0.9551 0.9551 0.0000 33 H 0.8400 1.0000 0.1600 0.9645 0.9645 0.0000 34 H 0.8324 1.0000 0.1676 0.9485 0.9485 0.0000 35 H 0.8426 1.0000 0.1574 0.9490 0.9489 0.0000 36 H 0.8251 1.0000 0.1749 0.9558 0.9558 0.0000 37 H 0.8218 1.0000 0.1782 0.9598 0.9598 0.0000 38 H 0.8190 1.0000 0.1810 0.9636 0.9636 0.0000 39 H 0.8440 1.0000 0.1560 0.9482 0.9481 0.0000 40 H 0.8330 1.0000 0.1670 0.9691 0.9691 0.0000 41 H 0.8193 1.0000 0.1807 0.9486 0.9486 0.0000 42 H 0.8455 1.0000 0.1545 0.9481 0.9481 0.0000 43 H 0.8341 1.0000 0.1659 0.9721 0.9721 0.0000 44 H 0.8462 1.0000 0.1538 0.9473 0.9473 0.0000 45 H 0.8241 1.0000 0.1759 0.9501 0.9501 0.0000 46 H 0.8416 1.0000 0.1584 0.9431 0.9431 0.0000 47 H 0.8293 1.0000 0.1707 0.9576 0.9576 0.0000 48 H 0.8242 1.0000 0.1758 0.9619 0.9619 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 2.0608 B( 0-Fe, 2-N ) : 0.4520 B( 0-Fe, 3-N ) : 0.4519 B( 0-Fe, 4-N ) : 0.4506 B( 0-Fe, 5-N ) : 0.4899 B( 0-Fe, 15-C ) : 0.1073 B( 0-Fe, 16-C ) : 0.1071 B( 2-N , 10-C ) : 0.9901 B( 2-N , 11-C ) : 1.0099 B( 2-N , 18-C ) : 0.9568 B( 3-N , 13-C ) : 0.9857 B( 3-N , 14-C ) : 1.0129 B( 3-N , 16-C ) : 0.9517 B( 4-N , 6-C ) : 1.0077 B( 4-N , 7-C ) : 0.9799 B( 4-N , 12-C ) : 0.9757 B( 5-N , 8-C ) : 0.9937 B( 5-N , 9-C ) : 0.9833 B( 5-N , 15-C ) : 0.9689 B( 6-C , 46-H ) : 0.8998 B( 6-C , 47-H ) : 0.8944 B( 6-C , 48-H ) : 0.8933 B( 7-C , 8-C ) : 1.1725 B( 7-C , 33-H ) : 0.8716 B( 7-C , 34-H ) : 0.8613 B( 8-C , 35-H ) : 0.8709 B( 8-C , 36-H ) : 0.8151 B( 9-C , 10-C ) : 1.1822 B( 9-C , 19-H ) : 0.8645 B( 9-C , 20-H ) : 0.8511 B( 10-C , 21-H ) : 0.8486 B( 10-C , 22-H ) : 0.8685 B( 11-C , 40-H ) : 0.8982 B( 11-C , 41-H ) : 0.8920 B( 11-C , 42-H ) : 0.9048 B( 12-C , 13-C ) : 1.1675 B( 12-C , 31-H ) : 0.8576 B( 12-C , 32-H ) : 0.8308 B( 13-C , 29-H ) : 0.8718 B( 13-C , 30-H ) : 0.8589 B( 14-C , 43-H ) : 0.9019 B( 14-C , 44-H ) : 0.9057 B( 14-C , 45-H ) : 0.8990 B( 15-C , 37-H ) : 0.8926 B( 15-C , 38-H ) : 0.8910 B( 15-C , 39-H ) : 0.8977 B( 16-C , 17-C ) : 1.1483 B( 16-C , 27-H ) : 0.8644 B( 16-C , 28-H ) : 0.8400 B( 17-C , 18-C ) : 1.1443 B( 17-C , 25-H ) : 0.9018 B( 17-C , 26-H ) : 0.8779 B( 18-C , 23-H ) : 0.8679 B( 18-C , 24-H ) : 0.8484 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 28 sec Total time .... 28.415 sec Sum of individual times .... 27.079 sec ( 95.3%) Fock matrix formation .... 24.060 sec ( 84.7%) Split-RI-J .... 2.181 sec ( 9.1% of F) Chain of spheres X .... 18.499 sec ( 76.9% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.041 sec ( 8.5% of F) Basis function eval. .... 0.194 sec ( 9.5% of XC) Density eval. .... 0.424 sec ( 20.8% of XC) XC-Functional eval. .... 0.020 sec ( 1.0% of XC) XC-Potential eval. .... 0.617 sec ( 30.2% of XC) Diagonalization .... 0.103 sec ( 0.4%) Density matrix formation .... 0.056 sec ( 0.2%) Population analysis .... 0.173 sec ( 0.6%) Initial guess .... 0.154 sec ( 0.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.109 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.101 sec ( 0.4%) Grid generation .... 2.432 sec ( 8.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2068.956336792224 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 038_Freq_O.gbw Electron density file ... 038_Freq_O.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.092797, 0.149140 -0.805588) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.44947 -2.34938 1.92813 Nuclear contribution : 1.09990 1.99879 -4.17065 ----------------------------------------- Total Dipole Moment : -0.34957 -0.35059 -2.24252 ----------------------------------------- Magnitude (a.u.) : 2.29652 Magnitude (Debye) : 5.83729 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.015671 0.014731 0.010170 Rotational constants in MHz : 469.808959 441.622357 304.885586 Dipole components along the rotational axes: x,y,z [a.u.] : -0.350508 0.044333 -2.269183 x,y,z [Debye]: -0.890920 0.112686 -5.767804 ************************************************************ * 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 ... 49 Basis set dimensions ... 461 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 ( 1.2 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 135.3 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.0 sec) Transforming the overlap derivative matrices ... done ( 0.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 19.7 sec) Making the Q(x) pseudodensities ... done ( 0.8 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.4 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 107.0 sec) Exchange-correlation integral derivatives ... done ( 155.9 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 0.8 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 124.5 sec) XC Response fock operator R(S(x)) ... done ( 60.2 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 6.2 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.118202358729 CP-SCF ITERATION 2: 0.019483973999 CP-SCF ITERATION 3: 0.003415226483 CP-SCF ITERATION 4: 0.000369955094 CP-SCF ITERATION 5: 0.000078069007 CP-SCF ITERATION 6: 0.000032948819 CP-SCF ITERATION 7: 0.000010159100 CP-SCF ITERATION 8: 0.000002598663 CP-SCF ITERATION 9: 0.000000447594 CP-SCF ITERATION 10: 0.000000053673 CP-SCF ITERATION 11: 0.000000020695 CP-SCF ITERATION 12: 0.000000009638 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.009081138517 CP-SCF ITERATION 2: 0.000256325265 CP-SCF ITERATION 3: 0.000036047290 CP-SCF ITERATION 4: 0.000004337617 CP-SCF ITERATION 5: 0.000002398929 CP-SCF ITERATION 6: 0.000000678001 CP-SCF ITERATION 7: 0.000000152388 CP-SCF ITERATION 8: 0.000000035403 CP-SCF ITERATION 9: 0.000000008350 ... done ( 1832.1 sec) Forming perturbed density Hessian contributions ... done ( 2.8 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 ( 2.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.1 sec) 2nd integral derivative contribs (RI) ... done ( 388.9 sec) Exchange-correlation Hessian ... done ( 63.9 sec) Dipol derivatives ... done ( 6.6 sec) Total SCF Hessian time: 0 days 0 hours 48 min 50 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2203.5 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 40.00 cm**-1 7: 94.78 cm**-1 8: 144.00 cm**-1 9: 162.74 cm**-1 10: 164.07 cm**-1 11: 167.83 cm**-1 12: 191.60 cm**-1 13: 202.97 cm**-1 14: 214.00 cm**-1 15: 226.42 cm**-1 16: 239.17 cm**-1 17: 240.13 cm**-1 18: 252.06 cm**-1 19: 254.37 cm**-1 20: 260.20 cm**-1 21: 263.84 cm**-1 22: 273.04 cm**-1 23: 296.84 cm**-1 24: 324.12 cm**-1 25: 331.37 cm**-1 26: 345.96 cm**-1 27: 354.43 cm**-1 28: 384.13 cm**-1 29: 388.44 cm**-1 30: 406.88 cm**-1 31: 423.23 cm**-1 32: 431.79 cm**-1 33: 437.68 cm**-1 34: 465.27 cm**-1 35: 478.50 cm**-1 36: 490.86 cm**-1 37: 507.44 cm**-1 38: 510.45 cm**-1 39: 533.95 cm**-1 40: 581.83 cm**-1 41: 589.31 cm**-1 42: 604.70 cm**-1 43: 732.45 cm**-1 44: 749.16 cm**-1 45: 797.20 cm**-1 46: 803.76 cm**-1 47: 876.31 cm**-1 48: 882.50 cm**-1 49: 921.66 cm**-1 50: 924.46 cm**-1 51: 934.74 cm**-1 52: 954.46 cm**-1 53: 973.41 cm**-1 54: 978.22 cm**-1 55: 992.40 cm**-1 56: 993.00 cm**-1 57: 999.88 cm**-1 58: 1006.96 cm**-1 59: 1013.98 cm**-1 60: 1035.19 cm**-1 61: 1048.43 cm**-1 62: 1057.73 cm**-1 63: 1063.30 cm**-1 64: 1079.92 cm**-1 65: 1090.65 cm**-1 66: 1096.45 cm**-1 67: 1116.47 cm**-1 68: 1133.27 cm**-1 69: 1143.05 cm**-1 70: 1151.92 cm**-1 71: 1158.80 cm**-1 72: 1165.92 cm**-1 73: 1171.66 cm**-1 74: 1202.82 cm**-1 75: 1212.26 cm**-1 76: 1222.50 cm**-1 77: 1227.33 cm**-1 78: 1258.35 cm**-1 79: 1260.41 cm**-1 80: 1271.94 cm**-1 81: 1277.52 cm**-1 82: 1285.41 cm**-1 83: 1304.98 cm**-1 84: 1309.02 cm**-1 85: 1314.32 cm**-1 86: 1333.75 cm**-1 87: 1349.71 cm**-1 88: 1358.71 cm**-1 89: 1362.08 cm**-1 90: 1369.62 cm**-1 91: 1398.66 cm**-1 92: 1403.26 cm**-1 93: 1410.23 cm**-1 94: 1412.34 cm**-1 95: 1416.57 cm**-1 96: 1419.94 cm**-1 97: 1421.04 cm**-1 98: 1423.02 cm**-1 99: 1425.10 cm**-1 100: 1428.42 cm**-1 101: 1431.34 cm**-1 102: 1433.27 cm**-1 103: 1435.58 cm**-1 104: 1438.85 cm**-1 105: 1439.90 cm**-1 106: 1443.03 cm**-1 107: 1444.95 cm**-1 108: 1447.26 cm**-1 109: 1449.01 cm**-1 110: 1451.59 cm**-1 111: 1452.43 cm**-1 112: 1454.12 cm**-1 113: 1460.16 cm**-1 114: 1461.83 cm**-1 115: 1463.68 cm**-1 116: 1469.89 cm**-1 117: 3034.32 cm**-1 118: 3041.16 cm**-1 119: 3041.82 cm**-1 120: 3043.17 cm**-1 121: 3046.04 cm**-1 122: 3047.23 cm**-1 123: 3051.19 cm**-1 124: 3052.29 cm**-1 125: 3062.98 cm**-1 126: 3071.07 cm**-1 127: 3072.46 cm**-1 128: 3079.02 cm**-1 129: 3082.28 cm**-1 130: 3089.65 cm**-1 131: 3100.39 cm**-1 132: 3101.29 cm**-1 133: 3106.29 cm**-1 134: 3127.43 cm**-1 135: 3129.63 cm**-1 136: 3142.85 cm**-1 137: 3148.51 cm**-1 138: 3151.55 cm**-1 139: 3154.32 cm**-1 140: 3155.11 cm**-1 141: 3160.47 cm**-1 142: 3165.68 cm**-1 143: 3197.54 cm**-1 144: 3202.71 cm**-1 145: 3203.01 cm**-1 146: 3210.33 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 0.000000 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-0.003997 54 -0.000051 -0.000285 -0.000408 55 -0.000035 -0.000101 -0.000280 56 -0.000029 -0.000398 -0.000543 57 0.002112 -0.000413 -0.000065 58 -0.009138 0.002288 0.000293 59 -0.000751 0.000117 -0.000022 60 0.000417 -0.000690 -0.000381 61 -0.001043 0.001423 0.000558 62 0.000980 -0.004985 -0.002324 63 0.000934 -0.001338 -0.000667 64 -0.008238 0.011562 0.005889 65 0.022303 -0.025939 -0.012433 66 -0.003972 0.007778 0.004350 67 0.000263 -0.000590 -0.000316 68 0.001670 -0.003286 -0.001837 69 0.000424 0.001700 0.002155 70 -0.000059 -0.000331 -0.000262 71 -0.000038 -0.000206 -0.000164 72 0.000014 0.000625 0.002125 73 -0.000033 0.000716 0.003320 74 -0.000134 0.000040 0.003497 75 0.001465 0.008180 0.024833 76 0.001882 0.010466 0.032969 77 0.002610 0.014623 0.044583 78 -0.000282 -0.001391 -0.004360 79 -0.000307 -0.001475 -0.004173 80 0.000724 0.003472 0.010716 81 0.000017 0.000319 -0.000845 82 -0.000032 -0.000860 0.003121 83 0.000041 0.000235 -0.000602 84 0.000169 0.000730 0.002659 85 0.000246 0.000849 0.002817 86 0.000392 0.001846 0.003006 87 -0.007565 -0.010981 0.013896 88 0.003985 0.005129 -0.006257 89 0.013969 0.018022 -0.021988 90 0.000454 0.000796 -0.001079 91 -0.003211 -0.005526 0.007111 92 0.002747 0.004831 -0.006266 93 -0.000455 -0.000807 0.000361 94 0.000050 -0.000038 0.000034 95 -0.000205 -0.000092 0.000002 96 -0.000411 -0.000992 0.000921 97 0.000439 0.001024 -0.001191 98 0.000674 0.002351 -0.002318 99 0.026972 -0.002777 -0.000404 100 0.049876 -0.005072 -0.000824 101 -0.059151 0.006228 0.000870 102 -0.017373 0.001655 0.000121 103 0.002812 -0.000285 0.000011 104 -0.017398 0.001658 0.000141 105 -0.000189 0.000012 -0.000003 106 0.003518 -0.000507 -0.000251 107 0.000923 -0.000154 -0.000065 108 0.002708 -0.000205 -0.000052 109 0.003092 -0.000229 -0.000018 110 -0.004052 0.000214 0.000086 111 0.469111 -0.065713 -0.004597 112 0.045379 -0.006277 -0.000407 113 0.376986 -0.052879 -0.003732 114 0.620788 -0.082767 -0.004574 115 -0.200669 0.026786 0.001527 116 -0.372584 0.049681 0.002733 117 -0.012744 0.001578 0.000036 118 -0.038715 0.003834 -0.000428 119 -0.015879 0.001546 -0.000164 120 -0.019966 -0.146442 -0.098595 121 0.092774 0.681017 0.461143 122 0.008040 0.058906 0.039691 123 0.017142 0.130139 0.077213 124 0.026619 0.202945 0.118095 125 -0.047951 -0.364827 -0.214321 126 -0.008023 -0.056495 -0.043071 127 0.000033 -0.000475 0.000736 128 0.001739 0.012306 0.009127 129 -0.046922 -0.453820 0.724988 130 0.002879 0.027659 -0.043526 131 -0.009322 -0.090294 0.144268 132 -0.000511 -0.006160 0.011201 133 0.004257 0.044710 -0.074857 134 -0.001407 -0.014474 0.024265 135 -0.015088 -0.134677 0.187558 136 -0.008354 -0.074986 0.106188 137 0.024164 0.216728 -0.304780 138 -0.003206 0.002251 -0.002062 139 -0.002162 -0.000073 0.000092 140 -0.000518 0.000667 -0.000591 141 -0.035787 -0.003716 0.003623 142 0.105206 0.010418 -0.010376 143 -0.088875 -0.008816 0.008728 144 0.025624 0.004600 -0.004056 145 0.110903 0.020656 -0.018601 146 0.056664 0.010533 -0.009586 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 40.00 0.588589 ( 0.652261 0.079112 -0.396089) 7: 94.78 0.343962 ( 0.343084 -0.430101 0.203147) 8: 144.00 1.636736 ( -0.113356 0.903815 -0.898334) 9: 162.74 5.266163 ( 0.772642 -1.087165 -1.867421) 10: 164.07 2.944931 ( 0.393533 1.664253 0.142562) 11: 167.83 1.481046 ( 0.899438 -0.129531 0.809492) 12: 191.60 2.555062 ( -0.630463 1.272871 -0.733060) 13: 202.97 0.620489 ( 0.671294 -0.223164 -0.346484) 14: 214.00 3.899527 ( 1.921165 0.146531 0.432643) 15: 226.42 0.191014 ( -0.361254 -0.132884 -0.207005) 16: 239.17 3.238946 ( -1.640884 0.738798 0.025001) 17: 240.13 2.412075 ( 0.205203 1.532033 0.151136) 18: 252.06 2.586908 ( 1.220366 -0.923046 -0.495581) 19: 254.37 3.305090 ( 0.507843 -1.682176 -0.466335) 20: 260.20 4.323432 ( 1.673959 -1.199176 0.288563) 21: 263.84 2.990863 ( 0.714709 1.431359 0.656708) 22: 273.04 2.779351 ( -0.390820 0.898616 -1.348740) 23: 296.84 0.911109 ( -0.798108 0.056273 -0.520545) 24: 324.12 4.095973 ( 1.589210 1.235923 0.207070) 25: 331.37 21.223379 ( 4.446714 -1.203753 0.033006) 26: 345.96 29.753068 ( 2.100684 5.033481 0.065286) 27: 354.43 6.913374 ( 2.414808 -0.980802 -0.346556) 28: 384.13 3.098635 ( 0.225607 1.717935 -0.310541) 29: 388.44 1.378590 ( 0.953780 0.665151 0.162686) 30: 406.88 5.060862 ( 2.177831 0.550632 0.121318) 31: 423.23 4.346987 ( -1.221582 -1.648431 -0.370673) 32: 431.79 7.370052 ( -2.542898 0.632642 0.709568) 33: 437.68 8.105317 ( 1.998284 1.933760 -0.610534) 34: 465.27 7.918622 ( -0.528532 -2.750224 0.274853) 35: 478.50 16.934669 ( 2.110035 -3.533046 -0.001758) 36: 490.86 19.707106 ( -4.389705 -0.623502 0.221003) 37: 507.44 5.894531 ( 1.668593 1.754244 -0.181531) 38: 510.45 34.883528 ( 3.889415 -4.431110 0.348200) 39: 533.95 16.137502 ( 1.261858 3.253965 1.989204) 40: 581.83 8.167803 ( -2.769395 -0.399047 0.582250) 41: 589.31 4.420672 ( 1.294297 1.512600 -0.676394) 42: 604.70 15.685006 ( 0.258752 2.475649 -3.080457) 43: 732.45 36.014830 ( 4.146189 4.279497 -0.714040) 44: 749.16 14.647684 ( -1.758315 3.254011 -0.983576) 45: 797.20 46.105166 ( 5.068947 -4.426347 0.904649) 46: 803.76 19.664765 ( -2.189336 -3.617258 1.336793) 47: 876.31 5.183638 ( -1.507976 1.670169 0.346673) 48: 882.50 0.195459 ( -0.243562 -0.366533 0.042310) 49: 921.66 1.888694 ( -1.283683 0.429133 -0.238112) 50: 924.46 16.818401 ( 2.389140 -3.285158 -0.564045) 51: 934.74 18.241785 ( -4.027754 -0.601448 -1.287340) 52: 954.46 11.860034 ( 1.331007 2.550937 1.892400) 53: 973.41 42.613764 ( 4.817645 3.513083 -2.657501) 54: 978.22 33.236759 ( -1.935725 -5.414694 0.413305) 55: 992.40 47.477672 ( -2.278569 -1.624720 -6.296513) 56: 993.00 13.598646 ( -3.029271 -0.195760 2.093762) 57: 999.88 10.067043 ( -2.054875 2.208110 -0.984267) 58: 1006.96 29.298266 ( 3.959804 2.198732 -2.963746) 59: 1013.98 35.582834 ( -2.014181 5.508623 -1.086730) 60: 1035.19 17.631130 ( -4.182015 -0.375709 0.026842) 61: 1048.43 31.520983 ( 5.221808 -2.007570 -0.472615) 62: 1057.73 21.348433 ( 0.357895 -0.400850 4.589081) 63: 1063.30 20.162450 ( -0.302455 -4.029150 1.958807) 64: 1079.92 8.356156 ( 0.680560 -1.648873 -2.274689) 65: 1090.65 16.167175 ( -2.461517 2.677962 1.713659) 66: 1096.45 39.510750 ( 1.640813 1.318923 5.922746) 67: 1116.47 2.078131 ( -0.942896 1.002411 -0.429242) 68: 1133.27 0.107880 ( -0.058335 0.246018 -0.209647) 69: 1143.05 2.375449 ( -1.292049 0.360315 -0.759100) 70: 1151.92 10.181141 ( -0.590479 -1.323518 -2.842670) 71: 1158.80 2.553314 ( -1.556423 0.347438 -0.100741) 72: 1165.92 3.230983 ( -1.025990 -1.308034 0.683648) 73: 1171.66 3.507027 ( -0.243964 0.200472 1.845892) 74: 1202.82 11.696438 ( 0.249847 -0.364514 -3.391334) 75: 1212.26 9.526547 ( -2.173723 1.885701 -1.116067) 76: 1222.50 7.117225 ( -0.007813 -2.320466 -1.316284) 77: 1227.33 0.635036 ( 0.064622 -0.561044 -0.562218) 78: 1258.35 4.067518 ( -1.891448 0.212891 -0.666799) 79: 1260.41 4.310964 ( -1.298050 1.443869 0.735713) 80: 1271.94 0.604880 ( -0.273384 0.068287 -0.724899) 81: 1277.52 1.245220 ( -0.973385 -0.471072 -0.275378) 82: 1285.41 17.660195 ( -0.805300 0.384023 4.106606) 83: 1304.98 22.356017 ( 0.545872 0.546825 -4.664657) 84: 1309.02 0.512534 ( 0.229212 -0.212155 -0.644194) 85: 1314.32 5.979308 ( -0.173303 0.974042 -2.236183) 86: 1333.75 2.155270 ( 0.767772 1.105710 0.585835) 87: 1349.71 0.665922 ( 0.239529 0.090282 -0.774853) 88: 1358.71 0.742672 ( -0.817107 0.023585 0.272859) 89: 1362.08 1.450252 ( -0.856624 0.603523 -0.593470) 90: 1369.62 1.309282 ( -0.709536 0.883952 0.156431) 91: 1398.66 3.361541 ( -1.717800 -0.619846 -0.162767) 92: 1403.26 0.959249 ( -0.764397 -0.342094 -0.507857) 93: 1410.23 0.258370 ( -0.189373 0.471567 0.011532) 94: 1412.34 40.015119 ( 4.405843 3.863062 -2.383363) 95: 1416.57 27.789657 ( -3.065157 4.237496 -0.661890) 96: 1419.94 14.083540 ( -3.129278 -1.970919 -0.637685) 97: 1421.04 2.475892 ( -1.284730 0.515808 0.747866) 98: 1423.02 17.918927 ( 3.275920 0.544695 2.624992) 99: 1425.10 7.547547 ( 0.709721 -2.542866 0.760051) 100: 1428.42 5.272360 ( -1.279098 1.895354 -0.209524) 101: 1431.34 13.335089 ( 0.355785 2.440146 2.693361) 102: 1433.27 2.819789 ( 1.356352 -0.766663 -0.626359) 103: 1435.58 6.617939 ( -0.879310 -1.654584 1.762698) 104: 1438.85 17.592817 ( -0.484157 0.516901 4.134153) 105: 1439.90 4.874970 ( -1.286656 0.130568 1.789536) 106: 1443.03 17.695275 ( 1.811240 -2.407972 2.935363) 107: 1444.95 43.350990 ( 3.387614 -5.645577 0.050198) 108: 1447.26 44.501220 ( 6.621511 -0.135539 0.799028) 109: 1449.01 21.046659 ( 1.240459 3.855448 2.154865) 110: 1451.59 12.441853 ( 0.263443 0.332950 -3.501656) 111: 1452.43 39.973097 ( -5.861742 0.114405 -2.366429) 112: 1454.12 21.333403 ( -2.159119 -4.049377 0.523601) 113: 1460.16 26.911678 ( -1.670276 -0.550574 4.880443) 114: 1461.83 63.335376 ( 0.136098 4.105393 6.816348) 115: 1463.68 0.858465 ( 0.569269 -0.262514 0.682264) 116: 1469.89 21.651428 ( -0.351584 0.757546 4.577548) 117: 3034.32 8.143289 ( 1.946616 -0.669920 1.976153) 118: 3041.16 8.313221 ( -0.913763 1.416456 2.339211) 119: 3041.82 2.837483 ( -0.493326 -1.177671 1.098727) 120: 3043.17 19.863420 ( 1.256629 -4.181516 -0.893995) 121: 3046.04 24.188841 ( 4.355859 2.117021 0.856479) 122: 3047.23 12.788688 ( -2.974545 0.371145 1.950133) 123: 3051.19 9.089490 ( 0.726177 -1.449458 2.541894) 124: 3052.29 13.353304 ( -1.067298 -3.473357 0.387261) 125: 3062.98 11.756957 ( -2.935050 1.529369 -0.896362) 126: 3071.07 7.828119 ( 1.583434 -1.769492 -1.479781) 127: 3072.46 5.603095 ( -2.160947 -0.096245 0.961322) 128: 3079.02 9.554995 ( -1.711628 2.552645 -0.330647) 129: 3082.28 3.558136 ( 1.515079 1.088411 0.279344) 130: 3089.65 9.962556 ( -0.907421 -2.946929 -0.674355) 131: 3100.39 5.644255 ( -1.149937 -2.065561 -0.235285) 132: 3101.29 5.667732 ( 2.054419 0.701631 0.977143) 133: 3106.29 7.448888 ( -2.553663 0.954159 0.131432) 134: 3127.43 10.347814 ( 1.401498 2.235001 1.840757) 135: 3129.63 3.132796 ( -1.381416 -0.406925 -1.029028) 136: 3142.85 3.997545 ( -0.266220 -1.019790 1.699029) 137: 3148.51 1.879095 ( -0.997846 -0.513564 0.787179) 138: 3151.55 1.725763 ( -0.427944 0.845037 -0.910242) 139: 3154.32 1.192678 ( -0.117816 -1.000476 0.421717) 140: 3155.11 1.825068 ( 0.522594 -0.484241 -1.147813) 141: 3160.47 1.220764 ( -0.599054 -0.096528 -0.923353) 142: 3165.68 1.501532 ( -0.250995 0.676233 0.990577) 143: 3197.54 2.090493 ( 0.051525 -1.423512 -0.247896) 144: 3202.71 1.018637 ( -0.873093 -0.501663 0.068411) 145: 3203.01 4.380323 ( 1.400725 -1.551172 -0.110260) 146: 3210.33 3.923746 ( -1.475432 -1.156282 -0.640202) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 141 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 314.26 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. 40.00 E(vib) ... 0.54 freq. 94.78 E(vib) ... 0.47 freq. 144.00 E(vib) ... 0.41 freq. 162.74 E(vib) ... 0.39 freq. 164.07 E(vib) ... 0.39 freq. 167.83 E(vib) ... 0.38 freq. 191.60 E(vib) ... 0.36 freq. 202.97 E(vib) ... 0.35 freq. 214.00 E(vib) ... 0.34 freq. 226.42 E(vib) ... 0.33 freq. 239.17 E(vib) ... 0.31 freq. 240.13 E(vib) ... 0.31 freq. 252.06 E(vib) ... 0.30 freq. 254.37 E(vib) ... 0.30 freq. 260.20 E(vib) ... 0.30 freq. 263.84 E(vib) ... 0.29 freq. 273.04 E(vib) ... 0.29 freq. 296.84 E(vib) ... 0.27 freq. 324.12 E(vib) ... 0.25 freq. 331.37 E(vib) ... 0.24 freq. 345.96 E(vib) ... 0.23 freq. 354.43 E(vib) ... 0.22 freq. 384.13 E(vib) ... 0.20 freq. 388.44 E(vib) ... 0.20 freq. 406.88 E(vib) ... 0.19 freq. 423.23 E(vib) ... 0.18 freq. 431.79 E(vib) ... 0.18 freq. 437.68 E(vib) ... 0.17 freq. 465.27 E(vib) ... 0.16 freq. 478.50 E(vib) ... 0.15 freq. 490.86 E(vib) ... 0.14 freq. 507.44 E(vib) ... 0.14 freq. 510.45 E(vib) ... 0.14 freq. 533.95 E(vib) ... 0.13 freq. 581.83 E(vib) ... 0.11 freq. 589.31 E(vib) ... 0.10 freq. 604.70 E(vib) ... 0.10 freq. 732.45 E(vib) ... 0.06 freq. 749.16 E(vib) ... 0.06 freq. 797.20 E(vib) ... 0.05 freq. 803.76 E(vib) ... 0.05 freq. 876.31 E(vib) ... 0.04 freq. 882.50 E(vib) ... 0.04 freq. 921.66 E(vib) ... 0.03 freq. 924.46 E(vib) ... 0.03 freq. 934.74 E(vib) ... 0.03 freq. 954.46 E(vib) ... 0.03 freq. 973.41 E(vib) ... 0.03 freq. 978.22 E(vib) ... 0.03 freq. 992.40 E(vib) ... 0.02 freq. 993.00 E(vib) ... 0.02 freq. 999.88 E(vib) ... 0.02 freq. 1006.96 E(vib) ... 0.02 freq. 1013.98 E(vib) ... 0.02 freq. 1035.19 E(vib) ... 0.02 freq. 1048.43 E(vib) ... 0.02 freq. 1057.73 E(vib) ... 0.02 freq. 1063.30 E(vib) ... 0.02 freq. 1079.92 E(vib) ... 0.02 freq. 1090.65 E(vib) ... 0.02 freq. 1096.45 E(vib) ... 0.02 freq. 1116.47 E(vib) ... 0.01 freq. 1133.27 E(vib) ... 0.01 freq. 1143.05 E(vib) ... 0.01 freq. 1151.92 E(vib) ... 0.01 freq. 1158.80 E(vib) ... 0.01 freq. 1165.92 E(vib) ... 0.01 freq. 1171.66 E(vib) ... 0.01 freq. 1202.82 E(vib) ... 0.01 freq. 1212.26 E(vib) ... 0.01 freq. 1222.50 E(vib) ... 0.01 freq. 1227.33 E(vib) ... 0.01 freq. 1258.35 E(vib) ... 0.01 freq. 1260.41 E(vib) ... 0.01 freq. 1271.94 E(vib) ... 0.01 freq. 1277.52 E(vib) ... 0.01 freq. 1285.41 E(vib) ... 0.01 freq. 1304.98 E(vib) ... 0.01 freq. 1309.02 E(vib) ... 0.01 freq. 1314.32 E(vib) ... 0.01 freq. 1333.75 E(vib) ... 0.01 freq. 1349.71 E(vib) ... 0.01 freq. 1358.71 E(vib) ... 0.01 freq. 1362.08 E(vib) ... 0.01 freq. 1369.62 E(vib) ... 0.01 freq. 1398.66 E(vib) ... 0.00 freq. 1403.26 E(vib) ... 0.00 freq. 1410.23 E(vib) ... 0.00 freq. 1412.34 E(vib) ... 0.00 freq. 1416.57 E(vib) ... 0.00 freq. 1419.94 E(vib) ... 0.00 freq. 1421.04 E(vib) ... 0.00 freq. 1423.02 E(vib) ... 0.00 freq. 1425.10 E(vib) ... 0.00 freq. 1428.42 E(vib) ... 0.00 freq. 1431.34 E(vib) ... 0.00 freq. 1433.27 E(vib) ... 0.00 freq. 1435.58 E(vib) ... 0.00 freq. 1438.85 E(vib) ... 0.00 freq. 1439.90 E(vib) ... 0.00 freq. 1443.03 E(vib) ... 0.00 freq. 1444.95 E(vib) ... 0.00 freq. 1447.26 E(vib) ... 0.00 freq. 1449.01 E(vib) ... 0.00 freq. 1451.59 E(vib) ... 0.00 freq. 1452.43 E(vib) ... 0.00 freq. 1454.12 E(vib) ... 0.00 freq. 1460.16 E(vib) ... 0.00 freq. 1461.83 E(vib) ... 0.00 freq. 1463.68 E(vib) ... 0.00 freq. 1469.89 E(vib) ... 0.00 freq. 3034.32 E(vib) ... 0.00 freq. 3041.16 E(vib) ... 0.00 freq. 3041.82 E(vib) ... 0.00 freq. 3043.17 E(vib) ... 0.00 freq. 3046.04 E(vib) ... 0.00 freq. 3047.23 E(vib) ... 0.00 freq. 3051.19 E(vib) ... 0.00 freq. 3052.29 E(vib) ... 0.00 freq. 3062.98 E(vib) ... 0.00 freq. 3071.07 E(vib) ... 0.00 freq. 3072.46 E(vib) ... 0.00 freq. 3079.02 E(vib) ... 0.00 freq. 3082.28 E(vib) ... 0.00 freq. 3089.65 E(vib) ... 0.00 freq. 3100.39 E(vib) ... 0.00 freq. 3101.29 E(vib) ... 0.00 freq. 3106.29 E(vib) ... 0.00 freq. 3127.43 E(vib) ... 0.00 freq. 3129.63 E(vib) ... 0.00 freq. 3142.85 E(vib) ... 0.00 freq. 3148.51 E(vib) ... 0.00 freq. 3151.55 E(vib) ... 0.00 freq. 3154.32 E(vib) ... 0.00 freq. 3155.11 E(vib) ... 0.00 freq. 3160.47 E(vib) ... 0.00 freq. 3165.68 E(vib) ... 0.00 freq. 3197.54 E(vib) ... 0.00 freq. 3202.71 E(vib) ... 0.00 freq. 3203.01 E(vib) ... 0.00 freq. 3210.33 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 ... -2068.95633679 Eh Zero point energy ... 0.44618755 Eh 279.99 kcal/mol Thermal vibrational correction ... 0.01685683 Eh 10.58 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 -2068.49045987 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.01968938 Eh 12.36 kcal/mol Non-thermal (ZPE) correction 0.44618755 Eh 279.99 kcal/mol ----------------------------------------------------------------------- Total correction 0.46587692 Eh 292.34 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2068.49045987 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2068.48951566 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: 0.015671 0.014731 0.010170 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 ... 0.02791296 Eh 17.52 kcal/mol Rotational entropy ... 0.01563008 Eh 9.81 kcal/mol Translational entropy ... 0.02049294 Eh 12.86 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06507327 Eh 40.83 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2068.48951566 Eh Total entropy correction ... -0.06507327 Eh -40.83 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2068.55458893 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.40174786 Eh 252.10 kcal/mol Timings for individual modules: Sum of individual times ... 2968.151 sec (= 49.469 min) GTO integral calculation ... 1.542 sec (= 0.026 min) 0.1 % SCF iterations ... 29.014 sec (= 0.484 min) 1.0 % Analytical frequency calculation... 2937.595 sec (= 48.960 min) 99.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 49 minutes 35 seconds 867 msec