***************** * 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 = 005_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMC,MeCN)]2++H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 3300 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 2 6 | 12> Fe -0.01844763746092 -0.00240784946591 0.01055041369516 newGTO "def2-TZVPP" end | 13> O -0.00315440952013 0.00449385625632 1.81108079947089 newGTO "def2-TZVP" end | 14> H 0.31168354915706 0.43084964949446 2.61048692061368 newGTO "def2-TZVP" end | 15> N 2.18989583798538 0.00099747873838 0.01514942870078 newGTO "def2-TZVP" end | 16> N 0.27967515605435 2.22207296250794 -0.16477581934605 newGTO "def2-TZVP" end | 17> N -2.24757280573283 0.12444705818681 -0.04943781442175 newGTO "def2-TZVP" end | 18> N -0.42045217197954 -2.15696361670347 0.12662016133309 newGTO "def2-TZVP" end | 19> N 0.03270262586533 -0.11023204128253 -2.13509356103992 newGTO "def2-TZVP" end | 20> C 2.88399989990169 0.00782574327719 -1.27580308279625 | 21> C -2.5826513107718 1.0874581868241 1.03015224839234 | 22> C -2.04501131508665 2.50168494501826 0.86080964833071 | 23> C -0.54902835818058 2.78032341200255 0.93264493830369 | 24> C -0.05026393470156 2.89417469296633 -1.42776951360603 | 25> C 2.65447786723381 -1.14979525187492 0.82224009543146 | 26> C 2.07980699726155 -2.50287726014451 0.43312352965139 | 27> C 0.66339987981174 -2.79918955628837 0.90254025620264 | 28> C -1.67017856965837 -2.13388094359592 0.91785127895329 | 29> C -2.72228757026128 -1.24420422110025 0.29572404018546 | 30> C 2.44058083114913 1.26865513965371 0.73087041931467 | 31> C 1.72780132549776 2.44225490840493 0.09623788234841 | 32> C -0.62690174291403 -2.8783725284498 -1.13226994977715 | 33> C -2.90136801784653 0.52262566065845 -1.30217995455771 | 34> H 3.97029384185655 0.14189797007147 -1.11613690637029 | 35> H 2.71573251944486 -0.94057063669424 -1.8025763142171 | 36> H 2.52009900617157 0.82413608252374 -1.91165448327957 | 37> H 0.56550779747076 2.48918085216007 -2.24058921908366 | 38> H -1.10460615701499 2.75088897365567 -1.69003779288971 | 39> H 0.14498696081 3.97911152060238 -1.34127487501636 | 40> H -1.37697424489118 -2.37360232636665 -1.75310232729583 | 41> H 0.31049112670298 -2.92522272282601 -1.70087141582894 | 42> H -0.97097964786347 -3.90827597504685 -0.92291508704833 | 43> H -3.99932551497248 0.525417135577 -1.17356328341978 | 44> H -2.58750022243631 1.5261076712006 -1.6113997305842 | 45> H -2.64087107662721 -0.18385143055714 -2.10098159877301 | 46> H -3.68538642226329 1.1511977228434 1.08813824954027 | 47> H -2.22396014917566 0.65854126650006 1.97390008613189 | 48> H -2.48107756015636 3.07433936786611 1.69708228833535 | 49> H -2.47586963256466 2.96810867861905 -0.03865493515772 | 50> H -0.41008749832702 3.87770180477743 0.92921245714042 | 51> H -0.1397214843066 2.40922390665139 1.88037447323961 | 52> H 1.8611234397714 3.32795243640493 0.7402902561795 | 53> H 2.20463727292171 2.68520194941374 -0.86203985347247 | 54> H 3.52462879808553 1.48459319645879 0.74158345152643 | 55> H 2.12656748134722 1.13706410786571 1.7726419119702 | 56> H 3.75724860916481 -1.18795156735584 0.75320059374808 | 57> H 2.39904567734107 -0.94438870948002 1.87097331339817 | 58> H 2.7210068579025 -3.25440305247434 0.92128399206724 | 59> H 2.19594011188309 -2.69234136114205 -0.64718905295341 | 60> H 0.49254040420588 -3.89099600797976 0.88079349853097 | 61> H 0.55814867048886 -2.46859620760568 1.94490727871226 | 62> H -2.07886419907061 -3.15719811674978 1.00367198916781 | 63> H -1.41440701170893 -1.78436584320322 1.92393640927728 | 64> H -3.58410421159124 -1.17622393207218 0.98045704973913 | 65> H -3.09833762184188 -1.70484108027914 -0.62676560360869 | 66> C 0.12224367432049 -0.15300593060992 -3.2799676047912 | 67> C 0.24826786202007 -0.19198047844188 -4.70762008674158 | 68> H 0.98008070319018 0.56549441514017 -5.03433975186404 | 69> H -0.72844640172045 0.02144696955041 -5.17280553982723 | 70> H 0.59477970461277 -1.19059469983436 -5.02206391043179 | 71> * | 72> | 73> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.018448 -0.002408 0.010550 O -0.003154 0.004494 1.811081 H 0.311684 0.430850 2.610487 N 2.189896 0.000997 0.015149 N 0.279675 2.222073 -0.164776 N -2.247573 0.124447 -0.049438 N -0.420452 -2.156964 0.126620 N 0.032703 -0.110232 -2.135094 C 2.884000 0.007826 -1.275803 C -2.582651 1.087458 1.030152 C -2.045011 2.501685 0.860810 C -0.549028 2.780323 0.932645 C -0.050264 2.894175 -1.427770 C 2.654478 -1.149795 0.822240 C 2.079807 -2.502877 0.433124 C 0.663400 -2.799190 0.902540 C -1.670179 -2.133881 0.917851 C -2.722288 -1.244204 0.295724 C 2.440581 1.268655 0.730870 C 1.727801 2.442255 0.096238 C -0.626902 -2.878373 -1.132270 C -2.901368 0.522626 -1.302180 H 3.970294 0.141898 -1.116137 H 2.715733 -0.940571 -1.802576 H 2.520099 0.824136 -1.911654 H 0.565508 2.489181 -2.240589 H -1.104606 2.750889 -1.690038 H 0.144987 3.979112 -1.341275 H -1.376974 -2.373602 -1.753102 H 0.310491 -2.925223 -1.700871 H -0.970980 -3.908276 -0.922915 H -3.999326 0.525417 -1.173563 H -2.587500 1.526108 -1.611400 H -2.640871 -0.183851 -2.100982 H -3.685386 1.151198 1.088138 H -2.223960 0.658541 1.973900 H -2.481078 3.074339 1.697082 H -2.475870 2.968109 -0.038655 H -0.410087 3.877702 0.929212 H -0.139721 2.409224 1.880374 H 1.861123 3.327952 0.740290 H 2.204637 2.685202 -0.862040 H 3.524629 1.484593 0.741583 H 2.126567 1.137064 1.772642 H 3.757249 -1.187952 0.753201 H 2.399046 -0.944389 1.870973 H 2.721007 -3.254403 0.921284 H 2.195940 -2.692341 -0.647189 H 0.492540 -3.890996 0.880793 H 0.558149 -2.468596 1.944907 H -2.078864 -3.157198 1.003672 H -1.414407 -1.784366 1.923936 H -3.584104 -1.176224 0.980457 H -3.098338 -1.704841 -0.626766 C 0.122244 -0.153006 -3.279968 C 0.248268 -0.191980 -4.707620 H 0.980081 0.565494 -5.034340 H -0.728446 0.021447 -5.172806 H 0.594780 -1.190595 -5.022064 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.034861 -0.004550 0.019937 1 O 8.0000 0 15.999 -0.005961 0.008492 3.422447 2 H 1.0000 0 1.008 0.588997 0.814188 4.933105 3 N 7.0000 0 14.007 4.138303 0.001885 0.028628 4 N 7.0000 0 14.007 0.528509 4.199109 -0.311381 5 N 7.0000 0 14.007 -4.247297 0.235171 -0.093424 6 N 7.0000 0 14.007 -0.794539 -4.076071 0.239277 7 N 7.0000 0 14.007 0.061799 -0.208308 -4.034742 8 C 6.0000 0 12.011 5.449970 0.014789 -2.410918 9 C 6.0000 0 12.011 -4.880504 2.054998 1.946706 10 C 6.0000 0 12.011 -3.864511 4.727499 1.626694 11 C 6.0000 0 12.011 -1.037513 5.254050 1.762444 12 C 6.0000 0 12.011 -0.094985 5.469198 -2.698093 13 C 6.0000 0 12.011 5.016236 -2.172798 1.553809 14 C 6.0000 0 12.011 3.930266 -4.729753 0.818485 15 C 6.0000 0 12.011 1.253644 -5.289702 1.705554 16 C 6.0000 0 12.011 -3.156180 -4.032451 1.734488 17 C 6.0000 0 12.011 -5.144378 -2.351205 0.558837 18 C 6.0000 0 12.011 4.612029 2.397411 1.381145 19 C 6.0000 0 12.011 3.265071 4.615193 0.181863 20 C 6.0000 0 12.011 -1.184673 -5.439336 -2.139680 21 C 6.0000 0 12.011 -5.482791 0.987619 -2.460763 22 H 1.0000 0 1.008 7.502768 0.268148 -2.109193 23 H 1.0000 0 1.008 5.131991 -1.777421 -3.406376 24 H 1.0000 0 1.008 4.762297 1.557391 -3.612503 25 H 1.0000 0 1.008 1.068655 4.703870 -4.234100 26 H 1.0000 0 1.008 -2.087403 5.198427 -3.193709 27 H 1.0000 0 1.008 0.273986 7.519431 -2.534642 28 H 1.0000 0 1.008 -2.602104 -4.485458 -3.312883 29 H 1.0000 0 1.008 0.586743 -5.527870 -3.214181 30 H 1.0000 0 1.008 -1.834886 -7.385571 -1.744057 31 H 1.0000 0 1.008 -7.557630 0.992894 -2.217713 32 H 1.0000 0 1.008 -4.889667 2.883926 -3.045104 33 H 1.0000 0 1.008 -4.990523 -0.347429 -3.970280 34 H 1.0000 0 1.008 -6.964371 2.175448 2.056283 35 H 1.0000 0 1.008 -4.202676 1.244463 3.730131 36 H 1.0000 0 1.008 -4.688557 5.809659 3.207021 37 H 1.0000 0 1.008 -4.678716 5.608913 -0.073047 38 H 1.0000 0 1.008 -0.774953 7.327794 1.755957 39 H 1.0000 0 1.008 -0.264035 4.552773 3.553393 40 H 1.0000 0 1.008 3.517014 6.288919 1.398946 41 H 1.0000 0 1.008 4.166161 5.074296 -1.629019 42 H 1.0000 0 1.008 6.660583 2.805475 1.401390 43 H 1.0000 0 1.008 4.018630 2.148740 3.349808 44 H 1.0000 0 1.008 7.100171 -2.244903 1.423343 45 H 1.0000 0 1.008 4.533539 -1.784636 3.535627 46 H 1.0000 0 1.008 5.141958 -6.149930 1.740974 47 H 1.0000 0 1.008 4.149725 -5.087788 -1.223010 48 H 1.0000 0 1.008 0.930766 -7.352917 1.664458 49 H 1.0000 0 1.008 1.054748 -4.664971 3.675342 50 H 1.0000 0 1.008 -3.928484 -5.966240 1.896665 51 H 1.0000 0 1.008 -2.672842 -3.371963 3.635713 52 H 1.0000 0 1.008 -6.772975 -2.222741 1.852795 53 H 1.0000 0 1.008 -5.855010 -3.221683 -1.184415 54 C 6.0000 0 12.011 0.231007 -0.289139 -6.198241 55 C 6.0000 0 12.011 0.469158 -0.362791 -8.896113 56 H 1.0000 0 1.008 1.852084 1.068630 -9.513523 57 H 1.0000 0 1.008 -1.376564 0.040529 -9.775186 58 H 1.0000 0 1.008 1.123971 -2.249898 -9.490325 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.800608560033 0.00000000 0.00000000 H 2 1 0 0.959141464630 146.92066974 0.00000000 N 1 2 3 2.208350889860 89.39370113 53.86906249 N 1 2 3 2.251206647744 94.18432692 331.62354028 N 1 2 3 2.233537501573 92.01239345 237.22075536 N 1 2 3 2.194809874733 87.27380669 154.54697444 N 1 2 3 2.148960323528 176.76205417 109.09784612 C 4 1 2 1.465737173202 118.14628014 180.47414069 C 6 1 2 1.484985771698 104.03440400 40.60871545 C 10 6 1 1.522422741800 116.22254279 62.35197004 C 5 1 2 1.484158144601 103.89502238 321.11475122 C 5 1 2 1.468241673375 119.31168070 198.52098136 C 4 1 2 1.480390392787 108.28594963 55.22452953 C 14 4 1 1.520687091963 115.69505494 52.92223753 C 7 1 2 1.479608536495 108.64191995 302.87450245 C 7 1 2 1.479322669448 99.65424508 58.14244445 C 6 1 2 1.489193452118 105.05345086 284.07231503 C 4 1 2 1.477178204375 99.90628088 299.65741893 C 5 1 2 1.487843286236 105.15674817 77.80579972 C 7 1 2 1.465556738969 117.61897144 177.32077716 C 6 1 2 1.468113499877 118.86662026 163.47440022 H 9 4 1 1.106120779219 109.78517403 172.65310485 H 9 4 1 1.097843177421 110.24294655 292.66735558 H 9 4 1 1.096856159173 110.91198514 52.60652829 H 13 5 1 1.097210422319 110.00899773 299.24049518 H 13 5 1 1.095879997732 111.23626400 59.27170879 H 13 5 1 1.105754111303 110.00939874 179.49236935 H 21 7 1 1.096738143820 110.85687995 309.04083452 H 21 7 1 1.097364096332 110.22866140 68.68227278 H 21 7 1 1.105857211639 109.85524835 188.70360429 H 22 6 1 1.105468545876 110.10314666 179.28731479 H 22 6 1 1.095949820185 111.19565373 299.39722187 H 22 6 1 1.097748880026 109.91944630 59.46467694 H 10 6 1 1.106096664355 107.48409706 183.07433335 H 10 6 1 1.096945329169 107.34462076 298.64711939 H 11 10 6 1.103376085710 104.96590861 174.49184173 H 11 10 6 1.101011592108 110.25498277 62.86367533 H 12 5 1 1.106144511984 107.50137608 177.54942047 H 12 5 1 1.097013323193 107.65157074 62.65186763 H 20 5 1 1.103194614516 109.80706620 221.96243195 H 20 5 1 1.097584622916 107.60394817 106.75184106 H 19 4 1 1.105397669644 109.80159862 185.40389628 H 19 4 1 1.095996544890 107.99233073 68.86281074 H 14 4 1 1.105588380213 107.80676883 175.57049986 H 14 4 1 1.098762400958 107.58297170 291.04099201 H 15 14 4 1.101920557431 105.87791705 164.61665581 H 15 14 4 1.102931920842 111.32711689 51.27510700 H 16 7 1 1.105308649124 107.77000716 184.62940926 H 16 7 1 1.098589454197 107.26395436 69.11677170 H 17 7 1 1.105245300764 109.84421405 175.01998960 H 17 7 1 1.095347974261 107.39672008 292.33973151 H 18 6 1 1.102818451669 109.65570806 138.33636520 H 18 6 1 1.097536833202 107.46591208 253.42763765 C 8 1 2 1.149166559304 176.80891303 291.51649939 C 55 8 1 1.433733838787 179.18842693 328.38125700 H 56 55 8 1.102752913615 109.55303430 357.52953490 H 56 55 8 1.102687414598 109.69157382 237.60172831 H 56 55 8 1.102803581097 109.64287413 117.36280741 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.402657052857 0.00000000 0.00000000 H 2 1 0 1.812514691839 146.92066974 0.00000000 N 1 2 3 4.173178389437 89.39370113 53.86906249 N 1 2 3 4.254164035099 94.18432692 331.62354028 N 1 2 3 4.220774187815 92.01239345 237.22075536 N 1 2 3 4.147589579272 87.27380669 154.54697444 N 1 2 3 4.060946484130 176.76205417 109.09784612 C 4 1 2 2.769841841659 118.14628014 180.47414069 C 6 1 2 2.806216421279 104.03440400 40.60871545 C 10 6 1 2.876962042055 116.22254279 62.35197004 C 5 1 2 2.804652432725 103.89502238 321.11475122 C 5 1 2 2.774574661089 119.31168070 198.52098136 C 4 1 2 2.797532413656 108.28594963 55.22452953 C 14 4 1 2.873682139199 115.69505494 52.92223753 C 7 1 2 2.796054919388 108.64191995 302.87450245 C 7 1 2 2.795514708959 99.65424508 58.14244445 C 6 1 2 2.814167784932 105.05345086 284.07231503 C 4 1 2 2.791462257266 99.90628088 299.65741893 C 5 1 2 2.811616341180 105.15674817 77.80579972 C 7 1 2 2.769500870374 117.61897144 177.32077716 C 6 1 2 2.774332448280 118.86662026 163.47440022 H 9 4 1 2.090265343763 109.78517403 172.65310485 H 9 4 1 2.074622943320 110.24294655 292.66735558 H 9 4 1 2.072757749141 110.91198514 52.60652829 H 13 5 1 2.073427209468 110.00899773 299.24049518 H 13 5 1 2.070913071356 111.23626400 59.27170879 H 13 5 1 2.089572441820 110.00939874 179.49236935 H 21 7 1 2.072534732444 110.85687995 309.04083452 H 21 7 1 2.073717611265 110.22866140 68.68227278 H 21 7 1 2.089767273220 109.85524835 188.70360429 H 22 6 1 2.089032801370 110.10314666 179.28731479 H 22 6 1 2.071045016670 111.19565373 299.39722187 H 22 6 1 2.074444747068 109.91944630 59.46467694 H 10 6 1 2.090219773275 107.48409706 183.07433335 H 10 6 1 2.072926256013 107.34462076 298.64711939 H 11 10 6 2.085078624710 104.96590861 174.49184173 H 11 10 6 2.080610379357 110.25498277 62.86367533 H 12 5 1 2.090310192190 107.50137608 177.54942047 H 12 5 1 2.073054746097 107.65157074 62.65186763 H 20 5 1 2.084735693852 109.80706620 221.96243195 H 20 5 1 2.074134346114 107.60394817 106.75184106 H 19 4 1 2.088898864702 109.80159862 185.40389628 H 19 4 1 2.071133313566 107.99233073 68.86281074 H 14 4 1 2.089259255449 107.80676883 175.57049986 H 14 4 1 2.076360024060 107.58297170 291.04099201 H 15 14 4 2.082328074882 105.87791705 164.61665581 H 15 14 4 2.084239274752 111.32711689 51.27510700 H 16 7 1 2.088730640299 107.77000716 184.62940926 H 16 7 1 2.076033202046 107.26395436 69.11677170 H 17 7 1 2.088610929248 109.84421405 175.01998960 H 17 7 1 2.069907692699 107.39672008 292.33973151 H 18 6 1 2.084024849090 109.65570806 138.33636520 H 18 6 1 2.074044036643 107.46591208 253.42763765 C 8 1 2 2.171610079345 176.80891303 291.51649939 C 55 8 1 2.709364304243 179.18842693 328.38125700 H 56 55 8 2.083901000116 109.55303430 357.52953490 H 56 55 8 2.083777224912 109.69157382 237.60172831 H 56 55 8 2.083996747782 109.64287413 117.36280741 --------------------- BASIS SET INFORMATION --------------------- There are 6 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 H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56H basis set group => 6 Atom 57H basis set group => 6 Atom 58H basis set group => 6 ------------------------------- 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 H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56H basis set group => 3 Atom 57H basis set group => 3 Atom 58H basis set group => 3 ************************************************************ * 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 ... 497 # of primitive gaussian functions ... 919 # of contracted shells ... 254 # of contracted basis functions ... 550 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 851 # of primitive gaussian functions ... 2223 # of contracted shells ... 533 # of contracted aux-basis functions ... 1563 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.84 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 ( 0.005 sec) 28204 of 32385 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.005 sec) Storage of shell pair data ... done ( 0.007 sec) Shell pair data done in ( 0.017 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.129 sec ( 0.019 min) One electron matrix time ... 0.381 sec ( 0.006 min) = 33.7% Schwartz matrix evaluation time ... 0.439 sec ( 0.007 min) = 38.9% Two index repulsion integral time ... 0.087 sec ( 0.001 min) = 7.7% Cholesky decomposition of V ... 0.175 sec ( 0.003 min) = 15.5% 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 .... 1563 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 005_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 6 Number of Electrons NEL .... 199 Basis Dimension Dim .... 550 Nuclear Repulsion ENuc .... 3052.0951957895 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.722e-04 Time for diagonalization ... 0.074 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.126 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) ... 68218 ( 0.0 sec) # of grid points (after weights+screening) ... 58438 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 58438 Total number of batches ... 946 Average number of points per batch ... 61 Average number of grid points per atom ... 990 Average number of shells per batch ... 190.41 (74.96%) Average number of basis functions per batch ... 424.08 (77.11%) Average number of large shells per batch ... 136.90 (71.90%) Average number of large basis fcns per batch ... 296.70 (69.96%) Maximum spatial batch extension ... 11.54, 14.03, 14.06 au Average spatial batch extension ... 0.13, 0.12, 0.13 au Time for grid setup = 0.280 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 201.011110776 EX = -164.865119284 EC = -7.054663578 EX+EC = -171.919782862 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.1 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) ... 25276 ( 0.0 sec) # of grid points (after weights+screening) ... 21859 ( 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 ... 21859 Total number of batches ... 372 Average number of points per batch ... 58 Average number of grid points per atom ... 370 Average number of shells per batch ... 194.40 (76.54%) Average number of basis functions per batch ... 435.20 (79.13%) Average number of large shells per batch ... 139.60 (71.81%) Average number of large basis fcns per batch ... 305.76 (70.26%) Maximum spatial batch extension ... 9.90, 11.58, 14.93 au Average spatial batch extension ... 0.17, 0.15, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.1 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) ... 32482 ( 0.0 sec) # of grid points (after weights+screening) ... 28023 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 28023 Total number of batches ... 466 Average number of points per batch ... 60 Average number of grid points per atom ... 475 Average number of shells per batch ... 191.58 (75.43%) Average number of basis functions per batch ... 426.81 (77.60%) Average number of large shells per batch ... 136.06 (71.02%) Average number of large basis fcns per batch ... 294.58 (69.02%) Maximum spatial batch extension ... 9.90, 11.58, 14.81 au Average spatial batch extension ... 0.14, 0.15, 0.15 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) ... 58916 ( 0.0 sec) # of grid points (after weights+screening) ... 50631 ( 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 ... 50631 Total number of batches ... 823 Average number of points per batch ... 61 Average number of grid points per atom ... 858 Average number of shells per batch ... 191.68 (75.46%) Average number of basis functions per batch ... 427.15 (77.66%) Average number of large shells per batch ... 137.60 (71.79%) Average number of large basis fcns per batch ... 298.09 (69.79%) Maximum spatial batch extension ... 11.54, 13.67, 13.62 au Average spatial batch extension ... 0.12, 0.13, 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 = 1.171 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 H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1742 GEPOL Volume ... 2862.5277 GEPOL Surface-area ... 1176.3528 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.5s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2240.5528370919 0.000000000000 0.04332289 0.00028754 0.2163619 0.116681785 1 -2240.8665256717 -0.313688579757 0.05051175 0.00039112 0.1574475 0.085806410 2 -2241.0791437889 -0.212618117223 0.03305879 0.00044104 0.0892145 0.046361608 3 -2241.1393778010 -0.060234012084 0.03722697 0.00042847 0.0557323 0.025660996 4 -2241.1628797679 -0.023501966943 0.03403991 0.00025083 0.0268230 0.014649401 5 -2241.1794604059 -0.016580638012 0.05105125 0.00025022 0.0268270 0.012194489 6 -2241.1919060959 -0.012445690007 0.02197569 0.00027135 0.0176649 0.009604201 7 -2241.2095066630 -0.017600567035 0.01761439 0.00016571 0.0216853 0.007534517 8 -2241.2117233396 -0.002216676632 0.01369797 0.00011833 0.0113739 0.004822989 9 -2241.2133954935 -0.001672153928 0.00431162 0.00004631 0.0087121 0.003678337 10 -2241.2141019987 -0.000706505201 0.00198974 0.00002571 0.0027764 0.001714273 11 -2241.2143079371 -0.000205938368 0.00171297 0.00001213 0.0025813 0.000904571 12 -2241.2143674039 -0.000059466759 0.00073041 0.00000856 0.0010368 0.000467713 *** 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 13 -2241.21438998 -0.0000225751 0.000264 0.000264 0.000305 0.000004 *** Restarting incremental Fock matrix formation *** 14 -2241.21440311 -0.0000131360 0.000178 0.001041 0.000298 0.000005 15 -2241.21439954 0.0000035756 0.000352 0.000658 0.000198 0.000003 16 -2241.21440449 -0.0000049488 0.000149 0.000711 0.000390 0.000002 17 -2241.21440271 0.0000017807 0.000525 0.000546 0.000279 0.000002 18 -2241.21440463 -0.0000019238 0.000042 0.000123 0.000101 0.000001 19 -2241.21440456 0.0000000751 0.000112 0.000102 0.000075 0.000001 20 -2241.21440472 -0.0000001590 0.000019 0.000031 0.000034 0.000000 21 -2241.21440467 0.0000000464 0.000017 0.000014 0.000022 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 22 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) ... 268488 ( 0.0 sec) # of grid points (after weights+screening) ... 223828 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.7 sec Reduced shell lists constructed in 1.1 sec Total number of grid points ... 223828 Total number of batches ... 3531 Average number of points per batch ... 63 Average number of grid points per atom ... 3794 Average number of shells per batch ... 179.27 (70.58%) Average number of basis functions per batch ... 394.28 (71.69%) Average number of large shells per batch ... 124.78 (69.60%) Average number of large basis fcns per batch ... 265.07 (67.23%) Maximum spatial batch extension ... 11.83, 11.26, 12.71 au Average spatial batch extension ... 0.08, 0.09, 0.09 au Final grid set up in 1.5 sec Final integration ... done ( 1.8 sec) Change in XC energy ... 0.001869077 Integrated number of electrons ... 199.000071846 Previous integrated no of electrons ... 199.012588070 Old exchange energy = -22.150488437 Eh New exchange energy = -22.149767718 Eh Exchange energy change after final integration = 0.000720719 Eh Total energy after final integration = -2241.211814944 Eh Final COS-X integration done in = 14.643 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2241.21181494 Eh -60986.47398 eV Components: Nuclear Repulsion : 3052.09519579 Eh 83051.73255 eV Electronic Energy : -5293.30701073 Eh -144038.20652 eV One Electron Energy: -9100.42195319 Eh -247635.07087 eV Two Electron Energy: 3807.11494246 Eh 103596.86435 eV CPCM Dielectric : -0.23026981 Eh -6.26596 eV Virial components: Potential Energy : -4473.63565758 Eh -121733.81507 eV Kinetic Energy : 2232.42384263 Eh 60747.34109 eV Virial Ratio : 2.00393652 DFT components: N(Alpha) : 102.000026963497 electrons N(Beta) : 97.000044882422 electrons N(Total) : 199.000071845919 electrons E(X) : -166.129075784238 Eh E(C) : -8.174312307994 Eh E(XC) : -174.303388092232 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.03098919 Charge-correction : 0.00669083 Eh 0.18207 eV Free-energy (cav+disp) : 0.00565588 Eh 0.15390 eV Corrected G(solv) : -2241.19946823 Eh -60986.13801 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.0635e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5135e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.5557e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0032e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (005_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (005_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (005_Freq_OH.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 : 8.759163 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.009163 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.489560 -6952.2244 1 1.0000 -29.988884 -816.0390 2 1.0000 -25.888897 -704.4727 3 1.0000 -25.888146 -704.4523 4 1.0000 -25.885738 -704.3867 5 1.0000 -18.946841 -515.5697 6 1.0000 -14.226497 -387.1227 7 1.0000 -14.226094 -387.1117 8 1.0000 -14.225858 -387.1053 9 1.0000 -14.225413 -387.0932 10 1.0000 -14.209765 -386.6674 11 1.0000 -10.147653 -276.1317 12 1.0000 -10.093284 -274.6522 13 1.0000 -10.092630 -274.6344 14 1.0000 -10.092048 -274.6186 15 1.0000 -10.091019 -274.5906 16 1.0000 -10.089480 -274.5487 17 1.0000 -10.087935 -274.5067 18 1.0000 -10.087399 -274.4921 19 1.0000 -10.086703 -274.4732 20 1.0000 -10.086069 -274.4559 21 1.0000 -10.079465 -274.2762 22 1.0000 -10.079279 -274.2711 23 1.0000 -10.078822 -274.2587 24 1.0000 -10.078553 -274.2514 25 1.0000 -10.059180 -273.7242 26 1.0000 -10.058876 -273.7159 27 1.0000 -3.584202 -97.5311 28 1.0000 -2.377529 -64.6959 29 1.0000 -2.376284 -64.6620 30 1.0000 -2.373091 -64.5751 31 1.0000 -0.963925 -26.2297 32 1.0000 -0.948769 -25.8173 33 1.0000 -0.947884 -25.7932 34 1.0000 -0.939166 -25.5560 35 1.0000 -0.935993 -25.4697 36 1.0000 -0.929739 -25.2995 37 1.0000 -0.784442 -21.3457 38 1.0000 -0.765983 -20.8435 39 1.0000 -0.765341 -20.8260 40 1.0000 -0.750158 -20.4129 41 1.0000 -0.733672 -19.9642 42 1.0000 -0.701650 -19.0929 43 1.0000 -0.695644 -18.9294 44 1.0000 -0.685003 -18.6399 45 1.0000 -0.661508 -18.0006 46 1.0000 -0.656569 -17.8662 47 1.0000 -0.613346 -16.6900 48 1.0000 -0.601748 -16.3744 49 1.0000 -0.576661 -15.6917 50 1.0000 -0.575525 -15.6608 51 1.0000 -0.558484 -15.1971 52 1.0000 -0.541745 -14.7416 53 1.0000 -0.519060 -14.1243 54 1.0000 -0.515136 -14.0176 55 1.0000 -0.514421 -13.9981 56 1.0000 -0.504462 -13.7271 57 1.0000 -0.502458 -13.6726 58 1.0000 -0.498310 -13.5597 59 1.0000 -0.493686 -13.4339 60 1.0000 -0.487289 -13.2598 61 1.0000 -0.477676 -12.9982 62 1.0000 -0.473494 -12.8844 63 1.0000 -0.466428 -12.6922 64 1.0000 -0.465857 -12.6766 65 1.0000 -0.461914 -12.5693 66 1.0000 -0.459510 -12.5039 67 1.0000 -0.446668 -12.1545 68 1.0000 -0.440249 -11.9798 69 1.0000 -0.436787 -11.8856 70 1.0000 -0.429177 -11.6785 71 1.0000 -0.425838 -11.5876 72 1.0000 -0.420373 -11.4389 73 1.0000 -0.417542 -11.3619 74 1.0000 -0.412667 -11.2292 75 1.0000 -0.409796 -11.1511 76 1.0000 -0.408995 -11.1293 77 1.0000 -0.402988 -10.9659 78 1.0000 -0.397891 -10.8272 79 1.0000 -0.388343 -10.5673 80 1.0000 -0.383266 -10.4292 81 1.0000 -0.380148 -10.3444 82 1.0000 -0.378850 -10.3090 83 1.0000 -0.377553 -10.2737 84 1.0000 -0.375471 -10.2171 85 1.0000 -0.369445 -10.0531 86 1.0000 -0.364775 -9.9260 87 1.0000 -0.362840 -9.8734 88 1.0000 -0.361704 -9.8425 89 1.0000 -0.357464 -9.7271 90 1.0000 -0.352299 -9.5865 91 1.0000 -0.346886 -9.4392 92 1.0000 -0.342686 -9.3250 93 1.0000 -0.341434 -9.2909 94 1.0000 -0.338271 -9.2048 95 1.0000 -0.331687 -9.0257 96 1.0000 -0.310277 -8.4431 97 1.0000 -0.304211 -8.2780 98 1.0000 -0.283880 -7.7248 99 1.0000 -0.282199 -7.6790 100 1.0000 -0.254042 -6.9128 101 1.0000 -0.236141 -6.4257 102 0.0000 -0.034247 -0.9319 103 0.0000 -0.033994 -0.9250 104 0.0000 0.010479 0.2851 105 0.0000 0.021954 0.5974 106 0.0000 0.037879 1.0307 107 0.0000 0.038199 1.0395 108 0.0000 0.045638 1.2419 109 0.0000 0.056972 1.5503 110 0.0000 0.062193 1.6923 111 0.0000 0.064477 1.7545 112 0.0000 0.068710 1.8697 113 0.0000 0.069948 1.9034 114 0.0000 0.076145 2.0720 115 0.0000 0.079571 2.1652 116 0.0000 0.081858 2.2275 117 0.0000 0.086797 2.3619 118 0.0000 0.089607 2.4383 119 0.0000 0.091940 2.5018 120 0.0000 0.099402 2.7049 121 0.0000 0.102609 2.7921 122 0.0000 0.106482 2.8975 123 0.0000 0.107869 2.9353 124 0.0000 0.110290 3.0012 125 0.0000 0.116409 3.1677 126 0.0000 0.118596 3.2272 127 0.0000 0.122721 3.3394 128 0.0000 0.124848 3.3973 129 0.0000 0.126380 3.4390 130 0.0000 0.129176 3.5151 131 0.0000 0.130998 3.5646 132 0.0000 0.133273 3.6265 133 0.0000 0.136795 3.7224 134 0.0000 0.142963 3.8902 135 0.0000 0.143775 3.9123 136 0.0000 0.148074 4.0293 137 0.0000 0.149292 4.0624 138 0.0000 0.150486 4.0949 139 0.0000 0.160299 4.3620 140 0.0000 0.164097 4.4653 141 0.0000 0.166694 4.5360 142 0.0000 0.171717 4.6727 143 0.0000 0.181460 4.9378 144 0.0000 0.184095 5.0095 145 0.0000 0.185960 5.0602 146 0.0000 0.190066 5.1719 147 0.0000 0.191487 5.2106 148 0.0000 0.195553 5.3213 149 0.0000 0.199122 5.4184 150 0.0000 0.201173 5.4742 151 0.0000 0.206098 5.6082 152 0.0000 0.209355 5.6969 153 0.0000 0.212258 5.7758 154 0.0000 0.221349 6.0232 155 0.0000 0.224797 6.1170 156 0.0000 0.238485 6.4895 157 0.0000 0.240025 6.5314 158 0.0000 0.250324 6.8117 159 0.0000 0.258509 7.0344 160 0.0000 0.264861 7.2072 161 0.0000 0.275097 7.4858 162 0.0000 0.279227 7.5981 163 0.0000 0.286705 7.8016 164 0.0000 0.288197 7.8422 165 0.0000 0.316378 8.6091 166 0.0000 0.318602 8.6696 167 0.0000 0.330256 8.9867 168 0.0000 0.358374 9.7518 169 0.0000 0.370212 10.0740 170 0.0000 0.382057 10.3963 171 0.0000 0.386022 10.5042 172 0.0000 0.394635 10.7386 173 0.0000 0.395507 10.7623 174 0.0000 0.404766 11.0142 175 0.0000 0.407106 11.0779 176 0.0000 0.414060 11.2671 177 0.0000 0.421393 11.4667 178 0.0000 0.426366 11.6020 179 0.0000 0.431880 11.7520 180 0.0000 0.442171 12.0321 181 0.0000 0.448875 12.2145 182 0.0000 0.451691 12.2911 183 0.0000 0.462832 12.5943 184 0.0000 0.465124 12.6567 185 0.0000 0.470458 12.8018 186 0.0000 0.475792 12.9470 187 0.0000 0.478459 13.0195 188 0.0000 0.480222 13.0675 189 0.0000 0.486921 13.2498 190 0.0000 0.497221 13.5301 191 0.0000 0.504744 13.7348 192 0.0000 0.513337 13.9686 193 0.0000 0.519597 14.1390 194 0.0000 0.535025 14.5588 195 0.0000 0.535301 14.5663 196 0.0000 0.540695 14.7131 197 0.0000 0.546985 14.8842 198 0.0000 0.550346 14.9757 199 0.0000 0.555738 15.1224 200 0.0000 0.560909 15.2631 201 0.0000 0.570751 15.5309 202 0.0000 0.575233 15.6529 203 0.0000 0.581328 15.8187 204 0.0000 0.585666 15.9368 205 0.0000 0.589842 16.0504 206 0.0000 0.593275 16.1438 207 0.0000 0.597986 16.2720 208 0.0000 0.603274 16.4159 209 0.0000 0.605678 16.4813 210 0.0000 0.610006 16.5991 211 0.0000 0.613245 16.6872 212 0.0000 0.615166 16.7395 213 0.0000 0.622343 16.9348 214 0.0000 0.622932 16.9509 215 0.0000 0.628180 17.0936 216 0.0000 0.632483 17.2108 217 0.0000 0.638897 17.3853 218 0.0000 0.642261 17.4768 219 0.0000 0.643677 17.5153 220 0.0000 0.645448 17.5635 221 0.0000 0.648299 17.6411 222 0.0000 0.649565 17.6756 223 0.0000 0.650954 17.7134 224 0.0000 0.654069 17.7981 225 0.0000 0.655242 17.8300 226 0.0000 0.657376 17.8881 227 0.0000 0.665021 18.0961 228 0.0000 0.666042 18.1239 229 0.0000 0.667376 18.1602 230 0.0000 0.668500 18.1908 231 0.0000 0.673527 18.3276 232 0.0000 0.678472 18.4622 233 0.0000 0.684364 18.6225 234 0.0000 0.686955 18.6930 235 0.0000 0.690370 18.7859 236 0.0000 0.694416 18.8960 237 0.0000 0.696944 18.9648 238 0.0000 0.703136 19.1333 239 0.0000 0.705719 19.2036 240 0.0000 0.707240 19.2450 241 0.0000 0.709836 19.3156 242 0.0000 0.721079 19.6216 243 0.0000 0.724367 19.7110 244 0.0000 0.727762 19.8034 245 0.0000 0.738913 20.1068 246 0.0000 0.740301 20.1446 247 0.0000 0.745648 20.2901 248 0.0000 0.751699 20.4548 249 0.0000 0.760405 20.6917 250 0.0000 0.765980 20.8434 251 0.0000 0.768705 20.9175 252 0.0000 0.773701 21.0535 253 0.0000 0.783461 21.3191 254 0.0000 0.786141 21.3920 255 0.0000 0.799843 21.7648 256 0.0000 0.802642 21.8410 257 0.0000 0.807449 21.9718 258 0.0000 0.810056 22.0428 259 0.0000 0.813650 22.1405 260 0.0000 0.828194 22.5363 261 0.0000 0.832827 22.6624 262 0.0000 0.836929 22.7740 263 0.0000 0.851179 23.1617 264 0.0000 0.859769 23.3955 265 0.0000 0.888689 24.1825 266 0.0000 0.895588 24.3702 267 0.0000 0.903498 24.5854 268 0.0000 0.919938 25.0328 269 0.0000 0.933038 25.3893 270 0.0000 0.937669 25.5153 271 0.0000 0.955344 25.9962 272 0.0000 0.960125 26.1263 273 0.0000 0.963132 26.2082 274 0.0000 0.972613 26.4662 275 0.0000 0.983313 26.7573 276 0.0000 0.997667 27.1479 277 0.0000 0.998729 27.1768 278 0.0000 1.006805 27.3966 279 0.0000 1.014781 27.6136 280 0.0000 1.027583 27.9620 281 0.0000 1.033783 28.1307 282 0.0000 1.048856 28.5408 283 0.0000 1.056786 28.7566 284 0.0000 1.068555 29.0769 285 0.0000 1.076459 29.2919 286 0.0000 1.096994 29.8507 287 0.0000 1.111928 30.2571 288 0.0000 1.122140 30.5350 289 0.0000 1.125863 30.6363 290 0.0000 1.132226 30.8094 291 0.0000 1.154998 31.4291 292 0.0000 1.157704 31.5027 293 0.0000 1.170112 31.8404 294 0.0000 1.188003 32.3272 295 0.0000 1.197353 32.5816 296 0.0000 1.205343 32.7991 297 0.0000 1.227668 33.4065 298 0.0000 1.251213 34.0472 299 0.0000 1.258402 34.2429 300 0.0000 1.267191 34.4820 301 0.0000 1.273329 34.6490 302 0.0000 1.282869 34.9086 303 0.0000 1.296823 35.2884 304 0.0000 1.303566 35.4718 305 0.0000 1.336663 36.3725 306 0.0000 1.351734 36.7825 307 0.0000 1.360156 37.0117 308 0.0000 1.379831 37.5471 309 0.0000 1.404904 38.2294 310 0.0000 1.413134 38.4533 311 0.0000 1.435372 39.0585 312 0.0000 1.443013 39.2664 313 0.0000 1.459879 39.7253 314 0.0000 1.486094 40.4387 315 0.0000 1.503182 40.9037 316 0.0000 1.517311 41.2881 317 0.0000 1.531633 41.6778 318 0.0000 1.534704 41.7614 319 0.0000 1.539942 41.9040 320 0.0000 1.567169 42.6448 321 0.0000 1.576371 42.8952 322 0.0000 1.592692 43.3393 323 0.0000 1.609125 43.7865 324 0.0000 1.610572 43.8259 325 0.0000 1.626372 44.2558 326 0.0000 1.635297 44.4987 327 0.0000 1.638167 44.5768 328 0.0000 1.657892 45.1135 329 0.0000 1.662219 45.2313 330 0.0000 1.666774 45.3552 331 0.0000 1.673559 45.5399 332 0.0000 1.685371 45.8613 333 0.0000 1.703471 46.3538 334 0.0000 1.717554 46.7370 335 0.0000 1.732100 47.1328 336 0.0000 1.740756 47.3684 337 0.0000 1.751424 47.6587 338 0.0000 1.757406 47.8214 339 0.0000 1.768650 48.1274 340 0.0000 1.789069 48.6830 341 0.0000 1.805951 49.1424 342 0.0000 1.811482 49.2929 343 0.0000 1.817512 49.4570 344 0.0000 1.825679 49.6793 345 0.0000 1.836167 49.9646 346 0.0000 1.842351 50.1329 347 0.0000 1.864515 50.7360 348 0.0000 1.868648 50.8485 349 0.0000 1.885630 51.3106 350 0.0000 1.893421 51.5226 351 0.0000 1.911557 52.0161 352 0.0000 1.923426 52.3391 353 0.0000 1.925257 52.3889 354 0.0000 1.937293 52.7164 355 0.0000 1.939500 52.7765 356 0.0000 1.951261 53.0965 357 0.0000 1.972309 53.6693 358 0.0000 1.978157 53.8284 359 0.0000 1.987594 54.0852 360 0.0000 2.004342 54.5409 361 0.0000 2.007823 54.6357 362 0.0000 2.018567 54.9280 363 0.0000 2.022285 55.0292 364 0.0000 2.035805 55.3971 365 0.0000 2.039091 55.4865 366 0.0000 2.048860 55.7523 367 0.0000 2.058090 56.0035 368 0.0000 2.062588 56.1259 369 0.0000 2.071344 56.3641 370 0.0000 2.083506 56.6951 371 0.0000 2.086907 56.7876 372 0.0000 2.094444 56.9927 373 0.0000 2.102116 57.2015 374 0.0000 2.110237 57.4225 375 0.0000 2.126494 57.8648 376 0.0000 2.130010 57.9605 377 0.0000 2.140251 58.2392 378 0.0000 2.143382 58.3244 379 0.0000 2.153079 58.5883 380 0.0000 2.159468 58.7621 381 0.0000 2.163461 58.8708 382 0.0000 2.174975 59.1841 383 0.0000 2.177934 59.2646 384 0.0000 2.184512 59.4436 385 0.0000 2.197024 59.7841 386 0.0000 2.200199 59.8705 387 0.0000 2.211349 60.1739 388 0.0000 2.224722 60.5378 389 0.0000 2.230609 60.6980 390 0.0000 2.235139 60.8212 391 0.0000 2.254321 61.3432 392 0.0000 2.263832 61.6020 393 0.0000 2.270702 61.7889 394 0.0000 2.274502 61.8923 395 0.0000 2.283855 62.1469 396 0.0000 2.298636 62.5491 397 0.0000 2.300144 62.5901 398 0.0000 2.313448 62.9521 399 0.0000 2.329068 63.3772 400 0.0000 2.333620 63.5010 401 0.0000 2.335939 63.5641 402 0.0000 2.343088 63.7587 403 0.0000 2.357324 64.1461 404 0.0000 2.369792 64.4853 405 0.0000 2.385853 64.9224 406 0.0000 2.402206 65.3674 407 0.0000 2.423136 65.9369 408 0.0000 2.424621 65.9773 409 0.0000 2.434792 66.2541 410 0.0000 2.456691 66.8500 411 0.0000 2.461513 66.9812 412 0.0000 2.463019 67.0222 413 0.0000 2.471567 67.2548 414 0.0000 2.488518 67.7160 415 0.0000 2.537482 69.0484 416 0.0000 2.560424 69.6727 417 0.0000 2.585921 70.3665 418 0.0000 2.600959 70.7757 419 0.0000 2.606602 70.9292 420 0.0000 2.619748 71.2870 421 0.0000 2.628190 71.5167 422 0.0000 2.649705 72.1021 423 0.0000 2.674084 72.7655 424 0.0000 2.683660 73.0261 425 0.0000 2.684280 73.0430 426 0.0000 2.707185 73.6662 427 0.0000 2.715419 73.8903 428 0.0000 2.736268 74.4577 429 0.0000 2.778543 75.6080 430 0.0000 2.794489 76.0419 431 0.0000 2.847772 77.4918 432 0.0000 2.873593 78.1945 433 0.0000 2.892884 78.7194 434 0.0000 2.909637 79.1752 435 0.0000 2.931549 79.7715 436 0.0000 2.969809 80.8126 437 0.0000 2.980850 81.1131 438 0.0000 3.004826 81.7655 439 0.0000 3.031368 82.4877 440 0.0000 3.039220 82.7014 441 0.0000 3.063054 83.3499 442 0.0000 3.080660 83.8290 443 0.0000 3.094764 84.2128 444 0.0000 3.119641 84.8897 445 0.0000 3.180536 86.5468 446 0.0000 3.209210 87.3271 447 0.0000 3.287601 89.4602 448 0.0000 3.508165 95.4620 449 0.0000 3.566395 97.0465 450 0.0000 3.613223 98.3208 451 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129.7743 498 0.0000 4.793146 130.4281 499 0.0000 4.805984 130.7775 500 0.0000 4.830177 131.4358 501 0.0000 4.862770 132.3227 502 0.0000 4.976650 135.4215 503 0.0000 4.981463 135.5525 504 0.0000 5.014020 136.4384 505 0.0000 5.022439 136.6675 506 0.0000 5.040944 137.1711 507 0.0000 5.048372 137.3732 508 0.0000 5.059867 137.6860 509 0.0000 5.083271 138.3228 510 0.0000 5.090055 138.5074 511 0.0000 5.099871 138.7745 512 0.0000 5.108634 139.0130 513 0.0000 5.116290 139.2213 514 0.0000 5.122833 139.3994 515 0.0000 5.145911 140.0274 516 0.0000 5.172838 140.7601 517 0.0000 5.241260 142.6219 518 0.0000 5.261757 143.1797 519 0.0000 5.438242 147.9821 520 0.0000 5.488193 149.3413 521 0.0000 5.567027 151.4865 522 0.0000 6.254875 170.2038 523 0.0000 6.343359 172.6116 524 0.0000 6.391755 173.9285 525 0.0000 6.480716 176.3493 526 0.0000 6.730867 183.1562 527 0.0000 7.096451 193.1042 528 0.0000 8.423177 229.2063 529 0.0000 8.423948 229.2273 530 0.0000 8.426634 229.3004 531 0.0000 8.426992 229.3101 532 0.0000 8.451992 229.9904 533 0.0000 8.457565 230.1420 534 0.0000 8.458963 230.1801 535 0.0000 8.468541 230.4407 536 0.0000 8.618827 234.5302 537 0.0000 9.144987 248.8478 538 0.0000 9.177684 249.7375 539 0.0000 9.219150 250.8658 540 0.0000 9.230773 251.1821 541 0.0000 9.326503 253.7870 542 0.0000 9.341021 254.1821 543 0.0000 9.628736 262.0112 544 0.0000 31.992881 870.5706 545 0.0000 32.104329 873.6032 546 0.0000 32.188404 875.8910 547 0.0000 32.198844 876.1751 548 0.0000 32.228466 876.9811 549 0.0000 44.024927 1197.9792 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.822527 4.103433 1 O : -0.548175 0.380382 2 H : 0.347884 0.014743 3 N : -0.917766 0.098783 4 N : -0.827284 0.093372 5 N : -0.832356 0.093204 6 N : -0.983613 0.095682 7 N : -0.548115 0.013860 8 C : -0.050400 -0.000342 9 C : 0.125288 0.000995 10 C : -0.236698 0.002837 11 C : 0.121864 -0.000061 12 C : -0.068688 -0.000739 13 C : 0.112340 0.000296 14 C : -0.188721 0.005082 15 C : 0.125715 0.000008 16 C : 0.154901 0.003110 17 C : 0.074272 0.002694 18 C : 0.120051 0.003376 19 C : 0.076565 0.002597 20 C : -0.020146 -0.000005 21 C : -0.060678 -0.000891 22 H : 0.141597 0.006970 23 H : 0.159304 0.000604 24 H : 0.161938 0.000705 25 H : 0.159182 0.000532 26 H : 0.159140 0.000652 27 H : 0.141613 0.007268 28 H : 0.158938 0.000692 29 H : 0.156077 0.000502 30 H : 0.134487 0.006706 31 H : 0.140470 0.007111 32 H : 0.151531 0.000591 33 H : 0.164853 0.000611 34 H : 0.112347 0.005897 35 H : 0.146042 0.000079 36 H : 0.142459 -0.000395 37 H : 0.139878 0.000168 38 H : 0.115872 0.005491 39 H : 0.136348 0.000131 40 H : 0.134612 0.003432 41 H : 0.136561 0.000333 42 H : 0.121476 0.003704 43 H : 0.136641 0.000047 44 H : 0.117514 0.007318 45 H : 0.128646 -0.000043 46 H : 0.138584 -0.000662 47 H : 0.137367 0.000097 48 H : 0.113274 0.007932 49 H : 0.128464 -0.000077 50 H : 0.113083 0.004783 51 H : 0.145198 0.000269 52 H : 0.134989 0.003451 53 H : 0.131148 0.000436 54 C : 0.327845 0.010268 55 C : -0.198837 0.000796 56 H : 0.210747 0.000480 57 H : 0.211239 0.000326 58 H : 0.210603 0.000379 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.637174 s : 6.637174 pz : 4.140863 p : 12.338805 px : 4.100591 py : 4.097351 dz2 : 1.393475 d : 6.192214 dxz : 1.190781 dyz : 1.190908 dx2y2 : 1.395584 dxy : 1.021466 f0 : 0.003121 f : 0.009227 f+1 : 0.001918 f-1 : 0.001854 f+2 : 0.000211 f-2 : 0.000054 f+3 : 0.001168 f-3 : 0.000900 g0 : 0.000019 g : 0.000053 g+1 : 0.000010 g-1 : 0.000009 g+2 : 0.000004 g-2 : 0.000001 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000006 g-4 : 0.000003 1 O s : 3.748269 s : 3.748269 pz : 1.405340 p : 4.785232 px : 1.700752 py : 1.679140 dz2 : 0.004037 d : 0.013157 dxz : 0.002753 dyz : 0.003933 dx2y2 : 0.001006 dxy : 0.001428 f0 : 0.000359 f : 0.001516 f+1 : 0.000388 f-1 : 0.000514 f+2 : 0.000056 f-2 : 0.000165 f+3 : 0.000019 f-3 : 0.000015 2 H s : 0.601305 s : 0.601305 pz : 0.020062 p : 0.050811 px : 0.015167 py : 0.015583 3 N s : 3.597372 s : 3.597372 pz : 1.372130 p : 4.228386 px : 1.614598 py : 1.241657 dz2 : 0.019262 d : 0.088871 dxz : 0.015524 dyz : 0.023395 dx2y2 : 0.014441 dxy : 0.016249 f0 : 0.000355 f : 0.003136 f+1 : 0.000320 f-1 : 0.000826 f+2 : 0.000529 f-2 : 0.000333 f+3 : 0.000322 f-3 : 0.000450 4 N s : 3.565472 s : 3.565472 pz : 1.304940 p : 4.171730 px : 1.265949 py : 1.600841 dz2 : 0.021015 d : 0.087011 dxz : 0.019995 dyz : 0.016687 dx2y2 : 0.015362 dxy : 0.013953 f0 : 0.000683 f : 0.003070 f+1 : 0.000350 f-1 : 0.000325 f+2 : 0.000635 f-2 : 0.000302 f+3 : 0.000385 f-3 : 0.000390 5 N s : 3.564884 s : 3.564884 pz : 1.314954 p : 4.177136 px : 1.595974 py : 1.266209 dz2 : 0.020768 d : 0.087279 dxz : 0.016145 dyz : 0.020805 dx2y2 : 0.013520 dxy : 0.016041 f0 : 0.000612 f : 0.003057 f+1 : 0.000289 f-1 : 0.000452 f+2 : 0.000582 f-2 : 0.000370 f+3 : 0.000352 f-3 : 0.000400 6 N s : 3.623226 s : 3.623226 pz : 1.388966 p : 4.268018 px : 1.277379 py : 1.601672 dz2 : 0.019164 d : 0.089234 dxz : 0.022905 dyz : 0.016156 dx2y2 : 0.014892 dxy : 0.016117 f0 : 0.000331 f : 0.003135 f+1 : 0.000776 f-1 : 0.000357 f+2 : 0.000486 f-2 : 0.000441 f+3 : 0.000375 f-3 : 0.000369 7 N s : 3.903298 s : 3.903298 pz : 1.153870 p : 3.596712 px : 1.222167 py : 1.220675 dz2 : 0.007418 d : 0.042529 dxz : 0.016889 dyz : 0.016825 dx2y2 : 0.000835 dxy : 0.000562 f0 : 0.001617 f : 0.005576 f+1 : 0.001935 f-1 : 0.001937 f+2 : 0.000041 f-2 : 0.000035 f+3 : 0.000006 f-3 : 0.000005 8 C s : 2.984431 s : 2.984431 pz : 0.901164 p : 3.022929 px : 1.023028 py : 1.098737 dz2 : 0.009909 d : 0.043040 dxz : 0.009532 dyz : 0.010678 dx2y2 : 0.010541 dxy : 0.002380 9 C s : 2.946628 s : 2.946628 pz : 0.976166 p : 2.878068 px : 0.966941 py : 0.934961 dz2 : 0.009817 d : 0.050016 dxz : 0.005584 dyz : 0.014899 dx2y2 : 0.013189 dxy : 0.006528 10 C s : 3.031770 s : 3.031770 pz : 1.063737 p : 3.167844 px : 1.042133 py : 1.061975 dz2 : 0.005728 d : 0.037084 dxz : 0.006656 dyz : 0.008067 dx2y2 : 0.007940 dxy : 0.008694 11 C s : 2.942985 s : 2.942985 pz : 0.959604 p : 2.884979 px : 0.968652 py : 0.956724 dz2 : 0.010220 d : 0.050172 dxz : 0.013467 dyz : 0.006841 dx2y2 : 0.013306 dxy : 0.006339 12 C s : 3.005232 s : 3.005232 pz : 0.901221 p : 3.020043 px : 1.092241 py : 1.026582 dz2 : 0.011223 d : 0.043413 dxz : 0.008667 dyz : 0.009361 dx2y2 : 0.011640 dxy : 0.002522 13 C s : 2.948052 s : 2.948052 pz : 1.005078 p : 2.889748 px : 0.994901 py : 0.889769 dz2 : 0.011539 d : 0.049860 dxz : 0.003923 dyz : 0.011028 dx2y2 : 0.015311 dxy : 0.008059 14 C s : 2.989416 s : 2.989416 pz : 1.069434 p : 3.162240 px : 1.038514 py : 1.054292 dz2 : 0.009688 d : 0.037066 dxz : 0.005052 dyz : 0.005337 dx2y2 : 0.006959 dxy : 0.010030 15 C s : 2.941173 s : 2.941173 pz : 1.012836 p : 2.883296 px : 0.898305 py : 0.972155 dz2 : 0.011328 d : 0.049816 dxz : 0.009914 dyz : 0.005076 dx2y2 : 0.014824 dxy : 0.008674 16 C s : 2.937959 s : 2.937959 pz : 1.046103 p : 2.857424 px : 0.837411 py : 0.973911 dz2 : 0.010518 d : 0.049716 dxz : 0.012291 dyz : 0.005282 dx2y2 : 0.010119 dxy : 0.011506 17 C s : 2.907320 s : 2.907320 pz : 1.028278 p : 2.969990 px : 1.082414 py : 0.859298 dz2 : 0.006700 d : 0.048417 dxz : 0.010316 dyz : 0.009208 dx2y2 : 0.011892 dxy : 0.010302 18 C s : 2.959921 s : 2.959921 pz : 1.040404 p : 2.870013 px : 0.982355 py : 0.847254 dz2 : 0.011946 d : 0.050015 dxz : 0.004325 dyz : 0.011018 dx2y2 : 0.013453 dxy : 0.009273 19 C s : 2.903825 s : 2.903825 pz : 1.037999 p : 2.971135 px : 0.845925 py : 1.087212 dz2 : 0.007670 d : 0.048475 dxz : 0.009165 dyz : 0.008797 dx2y2 : 0.012983 dxy : 0.009861 20 C s : 2.964303 s : 2.964303 pz : 0.909882 p : 3.012858 px : 1.088087 py : 1.014889 dz2 : 0.009140 d : 0.042985 dxz : 0.010750 dyz : 0.010048 dx2y2 : 0.008103 dxy : 0.004944 21 C s : 2.999662 s : 2.999662 pz : 0.907553 p : 3.017636 px : 1.026944 py : 1.083138 dz2 : 0.010761 d : 0.043381 dxz : 0.008221 dyz : 0.010308 dx2y2 : 0.011095 dxy : 0.002997 22 H s : 0.858403 s : 0.858403 23 H s : 0.840696 s : 0.840696 24 H s : 0.838062 s : 0.838062 25 H s : 0.840818 s : 0.840818 26 H s : 0.840860 s : 0.840860 27 H s : 0.858387 s : 0.858387 28 H s : 0.841062 s : 0.841062 29 H s : 0.843923 s : 0.843923 30 H s : 0.865513 s : 0.865513 31 H s : 0.859530 s : 0.859530 32 H s : 0.848469 s : 0.848469 33 H s : 0.835147 s : 0.835147 34 H s : 0.887653 s : 0.887653 35 H s : 0.853958 s : 0.853958 36 H s : 0.857541 s : 0.857541 37 H s : 0.860122 s : 0.860122 38 H s : 0.884128 s : 0.884128 39 H s : 0.863652 s : 0.863652 40 H s : 0.865388 s : 0.865388 41 H s : 0.863439 s : 0.863439 42 H s : 0.878524 s : 0.878524 43 H s : 0.863359 s : 0.863359 44 H s : 0.882486 s : 0.882486 45 H s : 0.871354 s : 0.871354 46 H s : 0.861416 s : 0.861416 47 H s : 0.862633 s : 0.862633 48 H s : 0.886726 s : 0.886726 49 H s : 0.871536 s : 0.871536 50 H s : 0.886917 s : 0.886917 51 H s : 0.854802 s : 0.854802 52 H s : 0.865011 s : 0.865011 53 H s : 0.868852 s : 0.868852 54 C s : 2.984706 s : 2.984706 pz : 0.966151 p : 2.633522 px : 0.834171 py : 0.833200 dz2 : 0.017086 d : 0.053927 dxz : 0.018298 dyz : 0.018142 dx2y2 : 0.000147 dxy : 0.000254 55 C s : 3.004975 s : 3.004975 pz : 0.925049 p : 3.163954 px : 1.118854 py : 1.120051 dz2 : 0.011161 d : 0.029907 dxz : 0.004696 dyz : 0.003638 dx2y2 : 0.004879 dxy : 0.005533 56 H s : 0.789253 s : 0.789253 57 H s : 0.788761 s : 0.788761 58 H s : 0.789397 s : 0.789397 SPIN 0 Fes : 0.051999 s : 0.051999 pz : 0.010307 p : 0.021611 px : 0.004630 py : 0.006673 dz2 : 0.754450 d : 4.029517 dxz : 0.807842 dyz : 0.826945 dx2y2 : 0.670799 dxy : 0.969480 f0 : 0.000054 f : 0.000304 f+1 : 0.000148 f-1 : 0.000118 f+2 : 0.000012 f-2 : 0.000005 f+3 : -0.000023 f-3 : -0.000010 g0 : 0.000001 g : 0.000003 g+1 : 0.000001 g-1 : 0.000001 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 1 O s : 0.019093 s : 0.019093 pz : 0.068100 p : 0.358087 px : 0.157316 py : 0.132671 dz2 : 0.001818 d : 0.003281 dxz : 0.000609 dyz : 0.000703 dx2y2 : 0.000061 dxy : 0.000090 f0 : -0.000008 f : -0.000079 f+1 : -0.000034 f-1 : -0.000028 f+2 : -0.000001 f-2 : -0.000005 f+3 : -0.000002 f-3 : -0.000001 2 H s : 0.011928 s : 0.011928 pz : 0.000406 p : 0.002816 px : 0.001368 py : 0.001041 3 N s : 0.009628 s : 0.009628 pz : 0.004635 p : 0.088412 px : 0.078396 py : 0.005381 dz2 : 0.000054 d : 0.000711 dxz : 0.000012 dyz : 0.000042 dx2y2 : 0.000286 dxy : 0.000317 f0 : 0.000002 f : 0.000033 f+1 : 0.000004 f-1 : 0.000002 f+2 : -0.000010 f-2 : 0.000004 f+3 : 0.000028 f-3 : 0.000002 4 N s : 0.009635 s : 0.009635 pz : 0.004534 p : 0.083019 px : 0.007271 py : 0.071215 dz2 : 0.000085 d : 0.000703 dxz : 0.000011 dyz : 0.000129 dx2y2 : 0.000198 dxy : 0.000280 f0 : -0.000003 f : 0.000015 f+1 : -0.000002 f-1 : -0.000000 f+2 : 0.000002 f-2 : -0.000003 f+3 : -0.000006 f-3 : 0.000026 5 N s : 0.009045 s : 0.009045 pz : 0.005381 p : 0.083384 px : 0.073990 py : 0.004013 dz2 : 0.000098 d : 0.000752 dxz : 0.000158 dyz : -0.000009 dx2y2 : 0.000233 dxy : 0.000272 f0 : -0.000001 f : 0.000023 f+1 : 0.000003 f-1 : -0.000004 f+2 : -0.000004 f-2 : 0.000003 f+3 : 0.000022 f-3 : 0.000003 6 N s : 0.008159 s : 0.008159 pz : 0.005880 p : 0.086633 px : 0.010685 py : 0.070068 dz2 : 0.000055 d : 0.000845 dxz : 0.000048 dyz : 0.000148 dx2y2 : 0.000272 dxy : 0.000322 f0 : 0.000008 f : 0.000045 f+1 : 0.000002 f-1 : 0.000006 f+2 : -0.000004 f-2 : 0.000000 f+3 : 0.000012 f-3 : 0.000021 7 N s : 0.012351 s : 0.012351 pz : -0.003845 p : -0.000722 px : 0.001663 py : 0.001461 dz2 : 0.001017 d : 0.002237 dxz : 0.000556 dyz : 0.000638 dx2y2 : -0.000002 dxy : 0.000028 f0 : 0.000004 f : -0.000006 f+1 : -0.000006 f-1 : -0.000006 f+2 : -0.000001 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000235 s : 0.000235 pz : -0.001540 p : -0.001196 px : 0.000452 py : -0.000108 dz2 : 0.000289 d : 0.000619 dxz : 0.000116 dyz : 0.000006 dx2y2 : 0.000201 dxy : 0.000006 9 C s : -0.000380 s : -0.000380 pz : 0.001455 p : 0.000885 px : 0.000337 py : -0.000907 dz2 : 0.000022 d : 0.000490 dxz : 0.000182 dyz : 0.000043 dx2y2 : 0.000144 dxy : 0.000099 10 C s : 0.000749 s : 0.000749 pz : 0.000439 p : 0.002097 px : 0.000897 py : 0.000761 dz2 : 0.000001 d : -0.000009 dxz : -0.000006 dyz : -0.000004 dx2y2 : 0.000013 dxy : -0.000012 11 C s : -0.000515 s : -0.000515 pz : 0.000496 p : -0.000016 px : -0.000934 py : 0.000422 dz2 : 0.000028 d : 0.000469 dxz : 0.000070 dyz : 0.000140 dx2y2 : 0.000211 dxy : 0.000019 12 C s : -0.000169 s : -0.000169 pz : -0.001254 p : -0.001217 px : -0.000363 py : 0.000400 dz2 : 0.000201 d : 0.000647 dxz : 0.000046 dyz : 0.000144 dx2y2 : 0.000257 dxy : -0.000001 13 C s : -0.000264 s : -0.000264 pz : 0.000751 p : -0.000084 px : 0.000368 py : -0.001202 dz2 : 0.000022 d : 0.000644 dxz : 0.000078 dyz : 0.000029 dx2y2 : 0.000364 dxy : 0.000150 14 C s : 0.000499 s : 0.000499 pz : 0.000656 p : 0.004609 px : 0.002212 py : 0.001741 dz2 : -0.000000 d : -0.000025 dxz : -0.000003 dyz : -0.000002 dx2y2 : 0.000003 dxy : -0.000024 15 C s : -0.000490 s : -0.000490 pz : 0.000903 p : -0.000181 px : -0.001499 py : 0.000415 dz2 : 0.000020 d : 0.000680 dxz : 0.000032 dyz : 0.000076 dx2y2 : 0.000519 dxy : 0.000033 16 C s : 0.000696 s : 0.000696 pz : 0.000980 p : 0.001910 px : 0.000861 py : 0.000069 dz2 : -0.000010 d : 0.000504 dxz : 0.000017 dyz : 0.000088 dx2y2 : 0.000002 dxy : 0.000407 17 C s : 0.001064 s : 0.001064 pz : 0.000332 p : 0.001130 px : 0.001177 py : -0.000379 dz2 : 0.000018 d : 0.000500 dxz : 0.000085 dyz : 0.000017 dx2y2 : 0.000158 dxy : 0.000222 18 C s : 0.000869 s : 0.000869 pz : 0.001051 p : 0.002040 px : 0.000521 py : 0.000468 dz2 : -0.000009 d : 0.000467 dxz : 0.000072 dyz : 0.000016 dx2y2 : 0.000095 dxy : 0.000294 19 C s : 0.001168 s : 0.001168 pz : 0.000386 p : 0.000942 px : -0.000176 py : 0.000731 dz2 : 0.000014 d : 0.000488 dxz : 0.000009 dyz : 0.000073 dx2y2 : 0.000041 dxy : 0.000350 20 C s : 0.000412 s : 0.000412 pz : -0.001422 p : -0.001012 px : -0.000085 py : 0.000496 dz2 : 0.000307 d : 0.000595 dxz : 0.000010 dyz : 0.000076 dx2y2 : 0.000135 dxy : 0.000068 21 C s : -0.000121 s : -0.000121 pz : -0.001522 p : -0.001409 px : 0.000417 py : -0.000304 dz2 : 0.000233 d : 0.000639 dxz : 0.000132 dyz : 0.000022 dx2y2 : 0.000228 dxy : 0.000024 22 H s : 0.006970 s : 0.006970 23 H s : 0.000604 s : 0.000604 24 H s : 0.000705 s : 0.000705 25 H s : 0.000532 s : 0.000532 26 H s : 0.000652 s : 0.000652 27 H s : 0.007268 s : 0.007268 28 H s : 0.000692 s : 0.000692 29 H s : 0.000502 s : 0.000502 30 H s : 0.006706 s : 0.006706 31 H s : 0.007111 s : 0.007111 32 H s : 0.000591 s : 0.000591 33 H s : 0.000611 s : 0.000611 34 H s : 0.005897 s : 0.005897 35 H s : 0.000079 s : 0.000079 36 H s : -0.000395 s : -0.000395 37 H s : 0.000168 s : 0.000168 38 H s : 0.005491 s : 0.005491 39 H s : 0.000131 s : 0.000131 40 H s : 0.003432 s : 0.003432 41 H s : 0.000333 s : 0.000333 42 H s : 0.003704 s : 0.003704 43 H s : 0.000047 s : 0.000047 44 H s : 0.007318 s : 0.007318 45 H s : -0.000043 s : -0.000043 46 H s : -0.000662 s : -0.000662 47 H s : 0.000097 s : 0.000097 48 H s : 0.007932 s : 0.007932 49 H s : -0.000077 s : -0.000077 50 H s : 0.004783 s : 0.004783 51 H s : 0.000269 s : 0.000269 52 H s : 0.003451 s : 0.003451 53 H s : 0.000436 s : 0.000436 54 C s : 0.001568 s : 0.001568 pz : 0.002295 p : 0.008566 px : 0.003039 py : 0.003233 dz2 : -0.000025 d : 0.000134 dxz : 0.000077 dyz : 0.000079 dx2y2 : 0.000001 dxy : 0.000001 55 C s : 0.000052 s : 0.000052 pz : 0.000385 p : 0.000693 px : 0.000160 py : 0.000147 dz2 : 0.000005 d : 0.000051 dxz : 0.000018 dyz : 0.000018 dx2y2 : 0.000003 dxy : 0.000006 56 H s : 0.000480 s : 0.000480 57 H s : 0.000326 s : 0.000326 58 H s : 0.000379 s : 0.000379 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.313835 4.064662 1 O : -0.222935 0.370227 2 H : 0.161504 0.020147 3 N : -0.698590 0.107741 4 N : -0.697680 0.100549 5 N : -0.693374 0.100249 6 N : -0.696686 0.105431 7 N : -0.384448 0.042319 8 C : -0.042018 0.000289 9 C : 0.054957 0.001427 10 C : -0.202113 0.001479 11 C : 0.057565 0.000631 12 C : -0.043239 0.000499 13 C : 0.057528 0.000984 14 C : -0.197926 0.004169 15 C : 0.058578 0.001246 16 C : 0.068239 0.002344 17 C : 0.064716 0.001497 18 C : 0.069430 0.002032 19 C : 0.063039 0.001096 20 C : -0.038712 0.000419 21 C : -0.042394 0.000236 22 H : 0.143351 0.005201 23 H : 0.152213 0.000561 24 H : 0.149342 0.000665 25 H : 0.148697 0.000526 26 H : 0.143392 0.000671 27 H : 0.143786 0.005446 28 H : 0.149806 0.000668 29 H : 0.151947 0.000492 30 H : 0.142177 0.004991 31 H : 0.143474 0.005336 32 H : 0.142313 0.000630 33 H : 0.150588 0.000588 34 H : 0.141937 0.004446 35 H : 0.164500 0.000205 36 H : 0.161383 -0.000308 37 H : 0.140413 0.000160 38 H : 0.143025 0.004182 39 H : 0.158501 0.000135 40 H : 0.158419 0.002681 41 H : 0.155841 0.000297 42 H : 0.152301 0.002987 43 H : 0.163785 -0.000016 44 H : 0.144149 0.005643 45 H : 0.156918 0.000109 46 H : 0.158998 -0.000515 47 H : 0.142479 0.000132 48 H : 0.143436 0.006054 49 H : 0.158530 0.000117 50 H : 0.149537 0.003733 51 H : 0.170359 0.000053 52 H : 0.158108 0.002704 53 H : 0.154079 0.000371 54 C : 0.510634 0.009520 55 C : -0.317396 0.000867 56 H : 0.195369 0.000387 57 H : 0.196106 0.000288 58 H : 0.195899 0.000325 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.325327 s : 6.325327 pz : 4.336351 p : 12.947628 px : 4.308343 py : 4.302933 dz2 : 1.611763 d : 7.019140 dxz : 1.324556 dyz : 1.307924 dx2y2 : 1.629707 dxy : 1.145191 f0 : 0.009307 f : 0.021610 f+1 : 0.003816 f-1 : 0.003698 f+2 : 0.000413 f-2 : 0.000071 f+3 : 0.002491 f-3 : 0.001814 g0 : 0.000062 g : 0.000129 g+1 : 0.000019 g-1 : 0.000020 g+2 : 0.000009 g-2 : 0.000001 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000011 g-4 : 0.000005 1 O s : 3.447559 s : 3.447559 pz : 1.447629 p : 4.740707 px : 1.652832 py : 1.640245 dz2 : 0.013854 d : 0.032141 dxz : 0.006562 dyz : 0.008807 dx2y2 : 0.000997 dxy : 0.001921 f0 : 0.000643 f : 0.002528 f+1 : 0.000613 f-1 : 0.000881 f+2 : 0.000057 f-2 : 0.000291 f+3 : 0.000029 f-3 : 0.000015 2 H s : 0.666406 s : 0.666406 pz : 0.072837 p : 0.172091 px : 0.047462 py : 0.051792 3 N s : 3.211055 s : 3.211055 pz : 1.324289 p : 4.158997 px : 1.533557 py : 1.301152 dz2 : 0.066960 d : 0.307195 dxz : 0.052050 dyz : 0.086591 dx2y2 : 0.056885 dxy : 0.044710 f0 : 0.002729 f : 0.021343 f+1 : 0.002552 f-1 : 0.004843 f+2 : 0.003109 f-2 : 0.003529 f+3 : 0.002181 f-3 : 0.002400 4 N s : 3.219781 s : 3.219781 pz : 1.318816 p : 4.159094 px : 1.302750 py : 1.537528 dz2 : 0.071324 d : 0.297803 dxz : 0.073858 dyz : 0.053836 dx2y2 : 0.058348 dxy : 0.040437 f0 : 0.003826 f : 0.021002 f+1 : 0.003014 f-1 : 0.002784 f+2 : 0.003581 f-2 : 0.003260 f+3 : 0.002208 f-3 : 0.002328 5 N s : 3.217745 s : 3.217745 pz : 1.321310 p : 4.156686 px : 1.538682 py : 1.296694 dz2 : 0.069988 d : 0.298009 dxz : 0.049787 dyz : 0.079284 dx2y2 : 0.053711 dxy : 0.045237 f0 : 0.003611 f : 0.020935 f+1 : 0.002578 f-1 : 0.003402 f+2 : 0.003186 f-2 : 0.003637 f+3 : 0.002255 f-3 : 0.002266 6 N s : 3.209160 s : 3.209160 pz : 1.328169 p : 4.159093 px : 1.317466 py : 1.513459 dz2 : 0.065359 d : 0.307118 dxz : 0.085148 dyz : 0.054887 dx2y2 : 0.054817 dxy : 0.046906 f0 : 0.002674 f : 0.021315 f+1 : 0.004698 f-1 : 0.002649 f+2 : 0.003234 f-2 : 0.003518 f+3 : 0.002295 f-3 : 0.002249 7 N s : 3.333212 s : 3.333212 pz : 1.467190 p : 3.877333 px : 1.205963 py : 1.204180 dz2 : 0.063586 d : 0.149640 dxz : 0.042264 dyz : 0.041658 dx2y2 : 0.001258 dxy : 0.000873 f0 : 0.011260 f : 0.024264 f+1 : 0.006439 f-1 : 0.006287 f+2 : 0.000140 f-2 : 0.000121 f+3 : 0.000009 f-3 : 0.000008 8 C s : 2.873903 s : 2.873903 pz : 0.920052 p : 3.074232 px : 1.043960 py : 1.110221 dz2 : 0.020537 d : 0.093883 dxz : 0.018232 dyz : 0.026276 dx2y2 : 0.024150 dxy : 0.004687 9 C s : 2.839420 s : 2.839420 pz : 0.969177 p : 2.994668 px : 1.058550 py : 0.966941 dz2 : 0.024068 d : 0.110955 dxz : 0.011432 dyz : 0.029800 dx2y2 : 0.030611 dxy : 0.015045 10 C s : 2.895812 s : 2.895812 pz : 1.118089 p : 3.218759 px : 1.045786 py : 1.054884 dz2 : 0.014413 d : 0.087543 dxz : 0.014312 dyz : 0.017639 dx2y2 : 0.021242 dxy : 0.019937 11 C s : 2.838769 s : 2.838769 pz : 0.960035 p : 2.992244 px : 0.992028 py : 1.040181 dz2 : 0.024987 d : 0.111422 dxz : 0.027127 dyz : 0.013782 dx2y2 : 0.032439 dxy : 0.013087 12 C s : 2.876385 s : 2.876385 pz : 0.920542 p : 3.072443 px : 1.100727 py : 1.051173 dz2 : 0.024124 d : 0.094411 dxz : 0.020248 dyz : 0.018428 dx2y2 : 0.026667 dxy : 0.004944 13 C s : 2.838680 s : 2.838680 pz : 1.019462 p : 2.992883 px : 1.048985 py : 0.924436 dz2 : 0.028134 d : 0.110909 dxz : 0.007367 dyz : 0.022348 dx2y2 : 0.034782 dxy : 0.018278 14 C s : 2.895948 s : 2.895948 pz : 1.112180 p : 3.214919 px : 1.047964 py : 1.054775 dz2 : 0.022746 d : 0.087058 dxz : 0.011737 dyz : 0.011773 dx2y2 : 0.017743 dxy : 0.023059 15 C s : 2.838105 s : 2.838105 pz : 1.025114 p : 2.992454 px : 0.936558 py : 1.030782 dz2 : 0.027452 d : 0.110862 dxz : 0.020461 dyz : 0.009857 dx2y2 : 0.035474 dxy : 0.017617 16 C s : 2.832330 s : 2.832330 pz : 1.028939 p : 2.988988 px : 0.898929 py : 1.061120 dz2 : 0.024911 d : 0.110443 dxz : 0.025671 dyz : 0.010969 dx2y2 : 0.020783 dxy : 0.028109 17 C s : 2.834775 s : 2.834775 pz : 1.086440 p : 2.991815 px : 1.034425 py : 0.870951 dz2 : 0.013346 d : 0.108693 dxz : 0.024792 dyz : 0.021203 dx2y2 : 0.024488 dxy : 0.024864 18 C s : 2.831628 s : 2.831628 pz : 1.033542 p : 2.987692 px : 1.063454 py : 0.890697 dz2 : 0.028034 d : 0.111249 dxz : 0.008561 dyz : 0.023494 dx2y2 : 0.028889 dxy : 0.022271 19 C s : 2.834715 s : 2.834715 pz : 1.091844 p : 2.993430 px : 0.851304 py : 1.050282 dz2 : 0.015451 d : 0.108817 dxz : 0.021624 dyz : 0.020933 dx2y2 : 0.026833 dxy : 0.023976 20 C s : 2.872811 s : 2.872811 pz : 0.929479 p : 3.071973 px : 1.105167 py : 1.037327 dz2 : 0.019127 d : 0.093928 dxz : 0.025991 dyz : 0.019634 dx2y2 : 0.018200 dxy : 0.010976 21 C s : 2.875867 s : 2.875867 pz : 0.924932 p : 3.072168 px : 1.053514 py : 1.093721 dz2 : 0.023091 d : 0.094359 dxz : 0.015860 dyz : 0.023899 dx2y2 : 0.025616 dxy : 0.005892 22 H s : 0.856649 s : 0.856649 23 H s : 0.847787 s : 0.847787 24 H s : 0.850658 s : 0.850658 25 H s : 0.851303 s : 0.851303 26 H s : 0.856608 s : 0.856608 27 H s : 0.856214 s : 0.856214 28 H s : 0.850194 s : 0.850194 29 H s : 0.848053 s : 0.848053 30 H s : 0.857823 s : 0.857823 31 H s : 0.856526 s : 0.856526 32 H s : 0.857687 s : 0.857687 33 H s : 0.849412 s : 0.849412 34 H s : 0.858063 s : 0.858063 35 H s : 0.835500 s : 0.835500 36 H s : 0.838617 s : 0.838617 37 H s : 0.859587 s : 0.859587 38 H s : 0.856975 s : 0.856975 39 H s : 0.841499 s : 0.841499 40 H s : 0.841581 s : 0.841581 41 H s : 0.844159 s : 0.844159 42 H s : 0.847699 s : 0.847699 43 H s : 0.836215 s : 0.836215 44 H s : 0.855851 s : 0.855851 45 H s : 0.843082 s : 0.843082 46 H s : 0.841002 s : 0.841002 47 H s : 0.857521 s : 0.857521 48 H s : 0.856564 s : 0.856564 49 H s : 0.841470 s : 0.841470 50 H s : 0.850463 s : 0.850463 51 H s : 0.829641 s : 0.829641 52 H s : 0.841892 s : 0.841892 53 H s : 0.845921 s : 0.845921 54 C s : 2.769502 s : 2.769502 pz : 1.080408 p : 2.617366 px : 0.769641 py : 0.767317 dz2 : 0.035626 d : 0.102498 dxz : 0.033270 dyz : 0.032976 dx2y2 : 0.000244 dxy : 0.000381 55 C s : 2.931589 s : 2.931589 pz : 1.018027 p : 3.315423 px : 1.148305 py : 1.149091 dz2 : 0.027377 d : 0.070384 dxz : 0.011712 dyz : 0.008856 dx2y2 : 0.010351 dxy : 0.012089 56 H s : 0.804631 s : 0.804631 57 H s : 0.803894 s : 0.803894 58 H s : 0.804101 s : 0.804101 SPIN 0 Fes : 0.008637 s : 0.008637 pz : 0.007945 p : 0.009709 px : 0.000617 py : 0.001147 dz2 : 0.755945 d : 4.045539 dxz : 0.808826 dyz : 0.826097 dx2y2 : 0.689507 dxy : 0.965164 f0 : 0.000139 f : 0.000759 f+1 : 0.000360 f-1 : 0.000285 f+2 : 0.000014 f-2 : 0.000005 f+3 : -0.000025 f-3 : -0.000018 g0 : 0.000007 g : 0.000018 g+1 : 0.000003 g-1 : 0.000003 g+2 : 0.000003 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000002 g-4 : 0.000001 1 O s : 0.019364 s : 0.019364 pz : 0.062181 p : 0.337309 px : 0.148555 py : 0.126574 dz2 : 0.006898 d : 0.013091 dxz : 0.002755 dyz : 0.003212 dx2y2 : 0.000069 dxy : 0.000158 f0 : 0.000223 f : 0.000463 f+1 : 0.000117 f-1 : 0.000102 f+2 : 0.000006 f-2 : 0.000015 f+3 : -0.000001 f-3 : 0.000000 2 H s : 0.008993 s : 0.008993 pz : 0.002757 p : 0.011153 px : 0.004623 py : 0.003773 3 N s : 0.013652 s : 0.013652 pz : 0.005934 p : 0.091610 px : 0.080281 py : 0.005396 dz2 : 0.000166 d : 0.002163 dxz : 0.000143 dyz : -0.000021 dx2y2 : 0.001002 dxy : 0.000872 f0 : 0.000010 f : 0.000316 f+1 : 0.000096 f-1 : 0.000010 f+2 : 0.000021 f-2 : -0.000001 f+3 : 0.000110 f-3 : 0.000070 4 N s : 0.012886 s : 0.012886 pz : 0.004558 p : 0.085183 px : 0.006955 py : 0.073670 dz2 : 0.000246 d : 0.002221 dxz : -0.000104 dyz : 0.000593 dx2y2 : 0.000727 dxy : 0.000761 f0 : 0.000009 f : 0.000258 f+1 : 0.000009 f-1 : 0.000055 f+2 : 0.000023 f-2 : 0.000003 f+3 : 0.000054 f-3 : 0.000105 5 N s : 0.012287 s : 0.012287 pz : 0.005509 p : 0.085260 px : 0.075574 py : 0.004177 dz2 : 0.000293 d : 0.002418 dxz : 0.000634 dyz : -0.000118 dx2y2 : 0.000781 dxy : 0.000827 f0 : 0.000002 f : 0.000284 f+1 : 0.000060 f-1 : 0.000018 f+2 : 0.000030 f-2 : 0.000002 f+3 : 0.000112 f-3 : 0.000059 6 N s : 0.012323 s : 0.012323 pz : 0.007667 p : 0.090089 px : 0.010100 py : 0.072323 dz2 : 0.000166 d : 0.002665 dxz : 0.000033 dyz : 0.000475 dx2y2 : 0.001105 dxy : 0.000886 f0 : 0.000003 f : 0.000353 f+1 : 0.000018 f-1 : 0.000110 f+2 : 0.000043 f-2 : 0.000001 f+3 : 0.000069 f-3 : 0.000109 7 N s : 0.011860 s : 0.011860 pz : 0.015085 p : 0.018384 px : 0.001720 py : 0.001578 dz2 : 0.007343 d : 0.012017 dxz : 0.002211 dyz : 0.002399 dx2y2 : 0.000003 dxy : 0.000062 f0 : 0.000055 f : 0.000057 f+1 : -0.000001 f-1 : 0.000001 f+2 : -0.000002 f-2 : 0.000005 f+3 : 0.000000 f-3 : -0.000000 8 C s : -0.000209 s : -0.000209 pz : -0.000850 p : -0.001105 px : -0.000118 py : -0.000137 dz2 : 0.000517 d : 0.001603 dxz : 0.000451 dyz : 0.000026 dx2y2 : 0.000590 dxy : 0.000018 9 C s : -0.000362 s : -0.000362 pz : 0.001486 p : 0.000503 px : 0.000044 py : -0.001027 dz2 : 0.000061 d : 0.001286 dxz : 0.000511 dyz : 0.000102 dx2y2 : 0.000346 dxy : 0.000266 10 C s : -0.000012 s : -0.000012 pz : 0.000202 p : 0.001517 px : 0.000786 py : 0.000529 dz2 : -0.000001 d : -0.000025 dxz : -0.000007 dyz : 0.000000 dx2y2 : 0.000006 dxy : -0.000024 11 C s : -0.000387 s : -0.000387 pz : 0.000647 p : -0.000242 px : -0.000899 py : 0.000011 dz2 : 0.000071 d : 0.001260 dxz : 0.000139 dyz : 0.000454 dx2y2 : 0.000525 dxy : 0.000071 12 C s : -0.000186 s : -0.000186 pz : -0.000715 p : -0.000954 px : -0.000302 py : 0.000063 dz2 : 0.000373 d : 0.001640 dxz : 0.000086 dyz : 0.000501 dx2y2 : 0.000674 dxy : 0.000005 13 C s : -0.000343 s : -0.000343 pz : 0.000675 p : -0.000364 px : 0.000129 py : -0.001167 dz2 : 0.000065 d : 0.001691 dxz : 0.000241 dyz : 0.000092 dx2y2 : 0.000838 dxy : 0.000455 14 C s : 0.000275 s : 0.000275 pz : 0.000461 p : 0.003984 px : 0.002070 py : 0.001453 dz2 : -0.000002 d : -0.000090 dxz : -0.000007 dyz : -0.000004 dx2y2 : -0.000023 dxy : -0.000055 15 C s : -0.000278 s : -0.000278 pz : 0.000803 p : -0.000217 px : -0.001206 py : 0.000186 dz2 : 0.000064 d : 0.001740 dxz : 0.000082 dyz : 0.000250 dx2y2 : 0.001206 dxy : 0.000138 16 C s : -0.000073 s : -0.000073 pz : 0.000811 p : 0.001078 px : 0.000355 py : -0.000087 dz2 : -0.000002 d : 0.001338 dxz : 0.000120 dyz : 0.000189 dx2y2 : 0.000025 dxy : 0.001007 17 C s : -0.000119 s : -0.000119 pz : 0.000181 p : 0.000257 px : 0.000329 py : -0.000253 dz2 : 0.000041 d : 0.001358 dxz : 0.000260 dyz : 0.000049 dx2y2 : 0.000312 dxy : 0.000696 18 C s : -0.000297 s : -0.000297 pz : 0.000770 p : 0.001044 px : -0.000007 py : 0.000281 dz2 : -0.000000 d : 0.001285 dxz : 0.000194 dyz : 0.000086 dx2y2 : 0.000210 dxy : 0.000795 19 C s : -0.000239 s : -0.000239 pz : 0.000198 p : -0.000013 px : -0.000246 py : 0.000036 dz2 : 0.000035 d : 0.001347 dxz : 0.000029 dyz : 0.000218 dx2y2 : 0.000088 dxy : 0.000977 20 C s : -0.000139 s : -0.000139 pz : -0.000801 p : -0.000976 px : -0.000119 py : -0.000056 dz2 : 0.000567 d : 0.001534 dxz : 0.000041 dyz : 0.000318 dx2y2 : 0.000408 dxy : 0.000200 21 C s : -0.000202 s : -0.000202 pz : -0.000916 p : -0.001189 px : 0.000031 py : -0.000305 dz2 : 0.000448 d : 0.001626 dxz : 0.000449 dyz : 0.000048 dx2y2 : 0.000612 dxy : 0.000070 22 H s : 0.005201 s : 0.005201 23 H s : 0.000561 s : 0.000561 24 H s : 0.000665 s : 0.000665 25 H s : 0.000526 s : 0.000526 26 H s : 0.000671 s : 0.000671 27 H s : 0.005446 s : 0.005446 28 H s : 0.000668 s : 0.000668 29 H s : 0.000492 s : 0.000492 30 H s : 0.004991 s : 0.004991 31 H s : 0.005336 s : 0.005336 32 H s : 0.000630 s : 0.000630 33 H s : 0.000588 s : 0.000588 34 H s : 0.004446 s : 0.004446 35 H s : 0.000205 s : 0.000205 36 H s : -0.000308 s : -0.000308 37 H s : 0.000160 s : 0.000160 38 H s : 0.004182 s : 0.004182 39 H s : 0.000135 s : 0.000135 40 H s : 0.002681 s : 0.002681 41 H s : 0.000297 s : 0.000297 42 H s : 0.002987 s : 0.002987 43 H s : -0.000016 s : -0.000016 44 H s : 0.005643 s : 0.005643 45 H s : 0.000109 s : 0.000109 46 H s : -0.000515 s : -0.000515 47 H s : 0.000132 s : 0.000132 48 H s : 0.006054 s : 0.006054 49 H s : 0.000117 s : 0.000117 50 H s : 0.003733 s : 0.003733 51 H s : 0.000053 s : 0.000053 52 H s : 0.002704 s : 0.002704 53 H s : 0.000371 s : 0.000371 54 C s : 0.001313 s : 0.001313 pz : 0.002202 p : 0.007834 px : 0.002742 py : 0.002890 dz2 : 0.000205 d : 0.000373 dxz : 0.000082 dyz : 0.000082 dx2y2 : 0.000002 dxy : 0.000001 55 C s : 0.000119 s : 0.000119 pz : 0.000268 p : 0.000620 px : 0.000179 py : 0.000173 dz2 : 0.000016 d : 0.000129 dxz : 0.000047 dyz : 0.000045 dx2y2 : 0.000007 dxy : 0.000013 56 H s : 0.000387 s : 0.000387 57 H s : 0.000288 s : 0.000288 58 H s : 0.000325 s : 0.000325 ***************************** * 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 25.1775 26.0000 0.8225 6.9419 3.4584 3.4835 1 O 8.5482 8.0000 -0.5482 2.0524 1.9905 0.0619 2 H 0.6521 1.0000 0.3479 0.9040 0.9038 0.0001 3 N 7.9178 7.0000 -0.9178 3.5050 3.4938 0.0112 4 N 7.8273 7.0000 -0.8273 3.3689 3.3592 0.0097 5 N 7.8324 7.0000 -0.8324 3.4465 3.4368 0.0097 6 N 7.9836 7.0000 -0.9836 3.5943 3.5836 0.0107 7 N 7.5481 7.0000 -0.5481 2.8414 2.8401 0.0013 8 C 6.0504 6.0000 -0.0504 3.8574 3.8574 0.0000 9 C 5.8747 6.0000 0.1253 3.9669 3.9668 0.0000 10 C 6.2367 6.0000 -0.2367 4.1815 4.1815 0.0000 11 C 5.8781 6.0000 0.1219 3.9858 3.9858 0.0000 12 C 6.0687 6.0000 -0.0687 3.8820 3.8820 0.0000 13 C 5.8877 6.0000 0.1123 4.0025 4.0025 0.0000 14 C 6.1887 6.0000 -0.1887 4.1706 4.1706 0.0000 15 C 5.8743 6.0000 0.1257 3.9890 3.9890 0.0000 16 C 5.8451 6.0000 0.1549 3.9653 3.9653 0.0000 17 C 5.9257 6.0000 0.0743 4.0440 4.0440 0.0000 18 C 5.8799 6.0000 0.1201 4.0096 4.0096 0.0000 19 C 5.9234 6.0000 0.0766 4.0416 4.0416 0.0000 20 C 6.0201 6.0000 -0.0201 3.8459 3.8459 0.0000 21 C 6.0607 6.0000 -0.0607 3.8780 3.8779 0.0000 22 H 0.8584 1.0000 0.1416 0.9559 0.9558 0.0000 23 H 0.8407 1.0000 0.1593 0.9610 0.9610 0.0000 24 H 0.8381 1.0000 0.1619 0.9606 0.9606 0.0000 25 H 0.8408 1.0000 0.1592 0.9499 0.9499 0.0000 26 H 0.8409 1.0000 0.1591 0.9765 0.9765 0.0000 27 H 0.8584 1.0000 0.1416 0.9511 0.9511 0.0001 28 H 0.8411 1.0000 0.1589 0.9645 0.9645 0.0000 29 H 0.8439 1.0000 0.1561 0.9643 0.9643 0.0000 30 H 0.8655 1.0000 0.1345 0.9577 0.9576 0.0000 31 H 0.8595 1.0000 0.1405 0.9505 0.9505 0.0001 32 H 0.8485 1.0000 0.1515 0.9799 0.9799 0.0000 33 H 0.8351 1.0000 0.1649 0.9483 0.9483 0.0000 34 H 0.8877 1.0000 0.1123 0.9549 0.9548 0.0000 35 H 0.8540 1.0000 0.1460 0.9555 0.9555 0.0000 36 H 0.8575 1.0000 0.1425 0.9422 0.9422 0.0000 37 H 0.8601 1.0000 0.1399 0.9524 0.9524 0.0000 38 H 0.8841 1.0000 0.1159 0.9542 0.9541 0.0000 39 H 0.8637 1.0000 0.1363 0.9554 0.9554 -0.0000 40 H 0.8654 1.0000 0.1346 0.9603 0.9602 0.0000 41 H 0.8634 1.0000 0.1366 0.9706 0.9706 0.0000 42 H 0.8785 1.0000 0.1215 0.9569 0.9569 0.0000 43 H 0.8634 1.0000 0.1366 0.9688 0.9688 -0.0000 44 H 0.8825 1.0000 0.1175 0.9559 0.9558 0.0001 45 H 0.8714 1.0000 0.1286 0.9649 0.9649 0.0000 46 H 0.8614 1.0000 0.1386 0.9429 0.9429 0.0000 47 H 0.8626 1.0000 0.1374 0.9660 0.9660 0.0000 48 H 0.8867 1.0000 0.1133 0.9571 0.9570 0.0001 49 H 0.8715 1.0000 0.1285 0.9662 0.9662 0.0000 50 H 0.8869 1.0000 0.1131 0.9593 0.9593 0.0000 51 H 0.8548 1.0000 0.1452 0.9662 0.9662 0.0000 52 H 0.8650 1.0000 0.1350 0.9606 0.9606 0.0000 53 H 0.8689 1.0000 0.1311 0.9703 0.9703 0.0000 54 C 5.6722 6.0000 0.3278 3.7589 3.7588 0.0001 55 C 6.1988 6.0000 -0.1988 3.8854 3.8854 0.0000 56 H 0.7893 1.0000 0.2107 0.9373 0.9373 0.0000 57 H 0.7888 1.0000 0.2112 0.9364 0.9364 0.0000 58 H 0.7894 1.0000 0.2106 0.9365 0.9365 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.1490 B( 0-Fe, 3-N ) : 0.2648 B( 0-Fe, 4-N ) : 0.2576 B( 0-Fe, 5-N ) : 0.2989 B( 0-Fe, 6-N ) : 0.2847 B( 0-Fe, 7-N ) : 0.3349 B( 1-O , 2-H ) : 0.8382 B( 3-N , 8-C ) : 1.0177 B( 3-N , 13-C ) : 0.9977 B( 3-N , 18-C ) : 1.0001 B( 4-N , 11-C ) : 0.9820 B( 4-N , 12-C ) : 1.0349 B( 4-N , 19-C ) : 0.9670 B( 5-N , 9-C ) : 0.9830 B( 5-N , 17-C ) : 0.9708 B( 5-N , 21-C ) : 1.0367 B( 6-N , 15-C ) : 0.9901 B( 6-N , 16-C ) : 1.0182 B( 6-N , 20-C ) : 1.0266 B( 7-N , 54-C ) : 2.4204 B( 8-C , 22-H ) : 0.8999 B( 8-C , 23-H ) : 0.9042 B( 8-C , 24-H ) : 0.9096 B( 9-C , 10-C ) : 1.1341 B( 9-C , 34-H ) : 0.8724 B( 9-C , 35-H ) : 0.8620 B( 10-C , 11-C ) : 1.1453 B( 10-C , 36-H ) : 0.8804 B( 10-C , 37-H ) : 0.9077 B( 11-C , 38-H ) : 0.8719 B( 11-C , 39-H ) : 0.8595 B( 12-C , 25-H ) : 0.9055 B( 12-C , 26-H ) : 0.9079 B( 12-C , 27-H ) : 0.9072 B( 13-C , 14-C ) : 1.1503 B( 13-C , 44-H ) : 0.8781 B( 13-C , 45-H ) : 0.8751 B( 14-C , 15-C ) : 1.1519 B( 14-C , 46-H ) : 0.8823 B( 14-C , 47-H ) : 0.8824 B( 15-C , 48-H ) : 0.8770 B( 15-C , 49-H ) : 0.8765 B( 16-C , 17-C ) : 1.1910 B( 16-C , 50-H ) : 0.8757 B( 16-C , 51-H ) : 0.8373 B( 17-C , 52-H ) : 0.8602 B( 17-C , 53-H ) : 0.8838 B( 18-C , 19-C ) : 1.2029 B( 18-C , 42-H ) : 0.8762 B( 18-C , 43-H ) : 0.8375 B( 19-C , 40-H ) : 0.8566 B( 19-C , 41-H ) : 0.8841 B( 20-C , 28-H ) : 0.9066 B( 20-C , 29-H ) : 0.9045 B( 20-C , 30-H ) : 0.8974 B( 21-C , 31-H ) : 0.9066 B( 21-C , 32-H ) : 0.9061 B( 21-C , 33-H ) : 0.9025 B( 54-C , 55-C ) : 1.1982 B( 55-C , 56-H ) : 0.8886 B( 55-C , 57-H ) : 0.8874 B( 55-C , 58-H ) : 0.8879 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 32 sec Total time .... 212.055 sec Sum of individual times .... 209.390 sec ( 98.7%) Fock matrix formation .... 200.495 sec ( 94.5%) Split-RI-J .... 20.552 sec ( 10.3% of F) Chain of spheres X .... 147.237 sec ( 73.4% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 13.359 sec ( 6.7% of F) Basis function eval. .... 1.399 sec ( 10.5% of XC) Density eval. .... 3.329 sec ( 24.9% of XC) XC-Functional eval. .... 0.320 sec ( 2.4% of XC) XC-Potential eval. .... 3.449 sec ( 25.8% of XC) Diagonalization .... 3.405 sec ( 1.6%) Density matrix formation .... 0.209 sec ( 0.1%) Population analysis .... 0.186 sec ( 0.1%) Initial guess .... 0.770 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.410 sec ( 0.7%) Grid generation .... 2.915 sec ( 1.4%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2241.211814943771 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 005_Freq_OH.gbw Electron density file ... 005_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.042789, 0.044652 -0.448132) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.60040 -1.17119 2.97574 Nuclear contribution : -0.23162 1.40116 -5.10396 ----------------------------------------- Total Dipole Moment : 0.36877 0.22997 -2.12822 ----------------------------------------- Magnitude (a.u.) : 2.17214 Magnitude (Debye) : 5.52113 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.009443 0.008907 0.008019 Rotational constants in MHz : 283.096372 267.030380 240.399790 Dipole components along the rotational axes: x,y,z [a.u.] : 0.192065 0.722178 -2.039546 x,y,z [Debye]: 0.488190 1.835631 -5.184115 ************************************************************ * 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 ... 59 Basis set dimensions ... 550 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 ( 0.4 sec) done ( 1.5 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 308.7 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.6 sec) Transforming the overlap derivative matrices ... done ( 0.5 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 41.3 sec) Making the Q(x) pseudodensities ... done ( 1.3 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.7 sec) Calculating energy weighted overlap derivatives ... done ( 0.3 sec) Two electron integral derivatives (RI) ... done ( 148.5 sec) Exchange-correlation integral derivatives ... done ( 216.9 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.9 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 215.7 sec) XC Response fock operator R(S(x)) ... done ( 95.5 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 11.2 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.056128033035 CP-SCF ITERATION 2: 0.002846198936 CP-SCF ITERATION 3: 0.000870786581 CP-SCF ITERATION 4: 0.000122135044 CP-SCF ITERATION 5: 0.000018152369 CP-SCF ITERATION 6: 0.000003615621 CP-SCF ITERATION 7: 0.000000604988 CP-SCF ITERATION 8: 0.000000091010 CP-SCF ITERATION 9: 0.000000013610 CP-SCF ITERATION 10: 0.000000009870 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.018082671770 CP-SCF ITERATION 2: 0.005301875948 CP-SCF ITERATION 3: 0.000331978626 CP-SCF ITERATION 4: 0.000026093002 CP-SCF ITERATION 5: 0.000003231805 CP-SCF ITERATION 6: 0.000000527212 CP-SCF ITERATION 7: 0.000000152637 CP-SCF ITERATION 8: 0.000000058737 CP-SCF ITERATION 9: 0.000000009529 ... done ( 2440.2 sec) Forming perturbed density Hessian contributions ... done ( 4.6 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 ( 4.5 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.3 sec) 2nd integral derivative contribs (RI) ... done ( 542.2 sec) Exchange-correlation Hessian ... done ( 89.1 sec) Dipol derivatives ... done ( 11.4 sec) Total SCF Hessian time: 0 days 1 hours 9 min 40 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3105.0 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: -142.08 cm**-1 ***imaginary mode*** 7: -72.61 cm**-1 ***imaginary mode*** 8: 10.53 cm**-1 9: 26.02 cm**-1 10: 57.10 cm**-1 11: 117.13 cm**-1 12: 119.95 cm**-1 13: 133.06 cm**-1 14: 138.83 cm**-1 15: 147.32 cm**-1 16: 160.92 cm**-1 17: 174.47 cm**-1 18: 191.72 cm**-1 19: 193.02 cm**-1 20: 195.32 cm**-1 21: 198.58 cm**-1 22: 213.50 cm**-1 23: 220.74 cm**-1 24: 224.86 cm**-1 25: 235.90 cm**-1 26: 244.66 cm**-1 27: 250.30 cm**-1 28: 263.97 cm**-1 29: 271.38 cm**-1 30: 277.14 cm**-1 31: 282.28 cm**-1 32: 283.94 cm**-1 33: 311.79 cm**-1 34: 313.88 cm**-1 35: 325.78 cm**-1 36: 337.92 cm**-1 37: 346.09 cm**-1 38: 384.77 cm**-1 39: 394.31 cm**-1 40: 411.51 cm**-1 41: 417.14 cm**-1 42: 419.69 cm**-1 43: 424.95 cm**-1 44: 433.56 cm**-1 45: 437.94 cm**-1 46: 463.93 cm**-1 47: 469.07 cm**-1 48: 484.23 cm**-1 49: 486.28 cm**-1 50: 503.10 cm**-1 51: 509.44 cm**-1 52: 529.23 cm**-1 53: 581.43 cm**-1 54: 586.23 cm**-1 55: 639.72 cm**-1 56: 717.97 cm**-1 57: 755.71 cm**-1 58: 769.25 cm**-1 59: 821.09 cm**-1 60: 859.02 cm**-1 61: 860.65 cm**-1 62: 870.89 cm**-1 63: 884.31 cm**-1 64: 915.85 cm**-1 65: 931.99 cm**-1 66: 952.16 cm**-1 67: 954.89 cm**-1 68: 975.39 cm**-1 69: 983.05 cm**-1 70: 985.24 cm**-1 71: 986.60 cm**-1 72: 1008.06 cm**-1 73: 1012.55 cm**-1 74: 1014.40 cm**-1 75: 1019.63 cm**-1 76: 1032.47 cm**-1 77: 1047.47 cm**-1 78: 1056.57 cm**-1 79: 1070.82 cm**-1 80: 1084.77 cm**-1 81: 1091.04 cm**-1 82: 1113.42 cm**-1 83: 1118.14 cm**-1 84: 1121.26 cm**-1 85: 1130.38 cm**-1 86: 1141.96 cm**-1 87: 1147.10 cm**-1 88: 1149.78 cm**-1 89: 1163.45 cm**-1 90: 1171.52 cm**-1 91: 1197.77 cm**-1 92: 1213.12 cm**-1 93: 1218.71 cm**-1 94: 1224.52 cm**-1 95: 1257.81 cm**-1 96: 1273.78 cm**-1 97: 1275.62 cm**-1 98: 1282.60 cm**-1 99: 1287.85 cm**-1 100: 1304.68 cm**-1 101: 1318.72 cm**-1 102: 1321.77 cm**-1 103: 1329.61 cm**-1 104: 1341.33 cm**-1 105: 1348.40 cm**-1 106: 1361.85 cm**-1 107: 1368.41 cm**-1 108: 1370.29 cm**-1 109: 1375.66 cm**-1 110: 1377.85 cm**-1 111: 1378.26 cm**-1 112: 1393.47 cm**-1 113: 1400.24 cm**-1 114: 1401.12 cm**-1 115: 1410.39 cm**-1 116: 1411.78 cm**-1 117: 1414.47 cm**-1 118: 1416.01 cm**-1 119: 1419.72 cm**-1 120: 1422.81 cm**-1 121: 1426.14 cm**-1 122: 1428.11 cm**-1 123: 1432.10 cm**-1 124: 1434.44 cm**-1 125: 1438.16 cm**-1 126: 1440.14 cm**-1 127: 1440.60 cm**-1 128: 1443.51 cm**-1 129: 1448.93 cm**-1 130: 1450.47 cm**-1 131: 1452.48 cm**-1 132: 1453.94 cm**-1 133: 1456.81 cm**-1 134: 1460.78 cm**-1 135: 1461.33 cm**-1 136: 1462.63 cm**-1 137: 1467.16 cm**-1 138: 1468.12 cm**-1 139: 1471.85 cm**-1 140: 2381.55 cm**-1 141: 3017.60 cm**-1 142: 3018.27 cm**-1 143: 3018.82 cm**-1 144: 3021.17 cm**-1 145: 3023.19 cm**-1 146: 3023.49 cm**-1 147: 3024.83 cm**-1 148: 3026.18 cm**-1 149: 3032.57 cm**-1 150: 3033.51 cm**-1 151: 3039.04 cm**-1 152: 3053.81 cm**-1 153: 3055.87 cm**-1 154: 3059.03 cm**-1 155: 3059.95 cm**-1 156: 3102.37 cm**-1 157: 3103.59 cm**-1 158: 3118.85 cm**-1 159: 3123.73 cm**-1 160: 3126.43 cm**-1 161: 3127.98 cm**-1 162: 3133.80 cm**-1 163: 3135.41 cm**-1 164: 3136.70 cm**-1 165: 3138.04 cm**-1 166: 3139.20 cm**-1 167: 3141.27 cm**-1 168: 3144.96 cm**-1 169: 3148.05 cm**-1 170: 3151.10 cm**-1 171: 3160.24 cm**-1 172: 3180.37 cm**-1 173: 3183.36 cm**-1 174: 3187.64 cm**-1 175: 3194.06 cm**-1 176: 3866.70 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 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0.000032 143 0.001524 0.000377 -0.000171 144 0.000037 0.000041 0.000107 145 0.000652 0.000298 -0.000693 146 -0.000083 0.000002 0.000071 147 0.000022 -0.000014 0.000053 148 -0.000073 -0.000004 0.000248 149 -0.000473 -0.000041 0.000242 150 -0.001022 -0.000305 -0.000513 151 -0.003269 -0.001058 -0.000705 152 0.000235 0.000050 0.000172 153 -0.004071 -0.001574 0.000318 154 -0.004186 -0.001414 0.000431 155 -0.013460 -0.004877 0.001070 156 0.012102 0.005320 -0.000455 157 -0.001176 -0.000489 -0.000172 158 -0.010122 -0.004528 0.000237 159 -0.017530 -0.008009 -0.000030 160 -0.022949 -0.010635 -0.000175 161 -0.043398 -0.019564 -0.000091 162 -0.000144 -0.000013 -0.000007 163 -0.000096 0.000109 0.000009 164 0.000003 -0.000026 0.000134 165 -0.000290 0.000031 0.000006 166 -0.000029 0.000137 0.000004 167 -0.000043 -0.000067 -0.000053 168 0.001361 -0.001072 -0.000090 169 0.001511 -0.001264 -0.000109 170 -0.000637 0.000473 -0.000082 171 0.002527 0.000521 0.000196 172 -0.000494 -0.000081 -0.000034 173 0.001162 0.000178 -0.000071 174 0.000098 0.000249 -0.000043 175 -0.000285 -0.000752 0.000182 176 -0.000095 -0.000277 -0.000108 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 10.53 6.807164 ( -1.471352 2.112819 -0.422233) 9: 26.02 4.456653 ( -1.793391 -1.050723 -0.369303) 10: 57.10 1.246856 ( 1.008032 -0.412912 -0.245418) 11: 117.13 4.602694 ( -1.858398 1.030781 0.294180) 12: 119.95 2.223548 ( 1.062217 0.994590 -0.325630) 13: 133.06 1.681309 ( 1.134681 -0.625295 0.053055) 14: 138.83 1.932908 ( 1.322642 0.427966 -0.019275) 15: 147.32 28.439515 ( -2.485268 -2.508635 3.996212) 16: 160.92 89.849151 ( -4.114070 -4.867811 7.016266) 17: 174.47 51.322012 ( -3.664732 -1.186312 6.040233) 18: 191.72 104.787209 ( 0.729343 -6.389246 7.964472) 19: 193.02 8.573382 ( -0.371533 0.772603 2.799720) 20: 195.32 5.153323 ( -1.065306 -1.922422 0.568103) 21: 198.58 42.155336 ( -4.812946 1.442277 4.112265) 22: 213.50 16.954374 ( 2.231801 2.160665 -2.702769) 23: 220.74 23.374901 ( 3.245560 2.388263 -2.671599) 24: 224.86 30.613901 ( 3.950390 -3.627906 -1.358902) 25: 235.90 34.409322 ( 1.590511 -5.470161 -1.398907) 26: 244.66 76.305044 ( -8.202235 -2.930020 0.665863) 27: 250.30 41.805421 ( -2.529558 -3.439926 4.855272) 28: 263.97 1.781567 ( 0.457109 1.245975 -0.142005) 29: 271.38 14.705107 ( -0.360887 0.713611 -3.750417) 30: 277.14 0.513385 ( 0.012455 0.265078 0.665555) 31: 282.28 0.647810 ( 0.436067 -0.590676 0.329784) 32: 283.94 0.115621 ( 0.248167 0.025839 0.231011) 33: 311.79 2.063764 ( -0.671088 -0.632647 -1.101437) 34: 313.88 22.920715 ( -2.797698 -2.842479 2.648379) 35: 325.78 0.437235 ( 0.482074 0.345470 0.292388) 36: 337.92 14.936963 ( 3.038478 -2.350859 0.421994) 37: 346.09 1.054161 ( 0.196845 0.578007 -0.825422) 38: 384.77 9.494898 ( -1.858632 2.425629 0.395862) 39: 394.31 17.546633 ( 3.244150 0.842969 -2.512276) 40: 411.51 2.962197 ( -1.236426 1.147210 -0.342573) 41: 417.14 3.919233 ( 1.889714 0.089433 0.583279) 42: 419.69 5.886484 ( 1.926947 1.469113 -0.122744) 43: 424.95 1.939850 ( 0.699212 -1.069565 0.554061) 44: 433.56 0.822314 ( 0.380405 0.100678 -0.816989) 45: 437.94 1.937037 ( -0.097986 -0.181574 1.376396) 46: 463.93 9.016396 ( 1.101923 -2.723791 -0.618970) 47: 469.07 0.384846 ( -0.600215 0.143992 -0.062087) 48: 484.23 18.365400 ( -2.011070 -3.578818 1.230063) 49: 486.28 24.809904 ( -4.179437 -2.448741 -1.160119) 50: 503.10 15.356538 ( 2.712681 2.759351 0.619582) 51: 509.44 2.175675 ( 1.383736 -0.277893 -0.428632) 52: 529.23 7.677416 ( 1.471840 -1.985210 1.253014) 53: 581.43 16.710119 ( -2.696694 2.801957 1.259761) 54: 586.23 1.050782 ( -0.635997 -0.763690 0.251131) 55: 639.72 94.174710 ( -1.505682 -1.952696 -9.385873) 56: 717.97 34.764969 ( -3.353372 4.440281 1.950324) 57: 755.71 0.848375 ( -0.533280 0.695215 0.284013) 58: 769.25 0.119993 ( 0.309009 -0.004066 -0.156492) 59: 821.09 113.980576 ( -8.255882 -6.758372 0.381299) 60: 859.02 1.863234 ( 0.783835 -0.666925 0.896687) 61: 860.65 0.620287 ( 0.358382 -0.019538 0.701047) 62: 870.89 0.244643 ( 0.225759 0.438247 0.040195) 63: 884.31 2.568729 ( -1.304274 -0.915770 0.170192) 64: 915.85 43.338844 ( 4.159244 -5.097189 0.241230) 65: 931.99 2.001157 ( -1.259724 -0.643064 0.026872) 66: 952.16 4.661807 ( -1.209289 1.788694 0.001986) 67: 954.89 0.944203 ( -0.898031 -0.357434 0.099918) 68: 975.39 5.247729 ( 1.288166 -1.510766 -1.142779) 69: 983.05 105.879862 ( -7.248337 7.303179 -0.071110) 70: 985.24 18.549552 ( 0.749387 4.223653 -0.385650) 71: 986.60 2.974760 ( 0.126808 -0.531961 1.635756) 72: 1008.06 119.417675 ( -6.481374 8.382924 2.671340) 73: 1012.55 20.911610 ( -0.362207 4.557873 -0.078818) 74: 1014.40 18.564865 ( -4.287914 0.207061 -0.368490) 75: 1019.63 52.604634 ( 5.594085 4.616331 -0.018283) 76: 1032.47 8.632669 ( 2.674671 -0.867233 -0.852475) 77: 1047.47 36.975833 ( -4.664783 -3.900184 0.064737) 78: 1056.57 35.426467 ( 0.385071 -0.492580 5.919084) 79: 1070.82 2.601247 ( 0.904831 -1.032105 0.846929) 80: 1084.77 4.250572 ( 0.328184 -1.047815 1.744979) 81: 1091.04 29.642619 ( 4.176239 3.493063 0.012363) 82: 1113.42 0.070444 ( -0.084411 0.075441 -0.240057) 83: 1118.14 0.768596 ( -0.459068 -0.700677 0.258659) 84: 1121.26 2.204838 ( -1.050408 -0.959217 0.425892) 85: 1130.38 63.672524 ( 2.107055 -1.943581 7.446834) 86: 1141.96 0.021654 ( -0.050653 -0.089618 -0.105153) 87: 1147.10 1.499065 ( -0.840326 -0.833656 -0.312945) 88: 1149.78 15.917992 ( 0.742858 -0.878122 3.820347) 89: 1163.45 10.880876 ( -0.151467 0.299888 -3.281463) 90: 1171.52 15.799766 ( -3.106092 -2.461479 -0.305092) 91: 1197.77 5.515601 ( -0.534465 0.595915 -2.207902) 92: 1213.12 5.492061 ( -0.597114 0.313835 -2.244331) 93: 1218.71 4.103244 ( 1.549578 1.208698 -0.491019) 94: 1224.52 11.491886 ( -1.813766 2.507738 1.383252) 95: 1257.81 11.825852 ( -2.626695 -2.217855 0.086264) 96: 1273.78 1.334514 ( -1.011336 -0.553208 0.075328) 97: 1275.62 0.698579 ( 0.706358 0.429599 -0.122807) 98: 1282.60 1.252617 ( 0.468331 0.210194 -0.994536) 99: 1287.85 1.357239 ( 0.585596 0.992182 -0.172890) 100: 1304.68 29.903675 ( 0.692001 -0.855872 -5.356519) 101: 1318.72 0.145548 ( -0.286358 0.164971 -0.190608) 102: 1321.77 4.523297 ( -1.582886 -1.413210 0.143553) 103: 1329.61 9.558647 ( 1.854325 -1.971486 1.494447) 104: 1341.33 23.459219 ( 1.345148 -1.690725 -4.334887) 105: 1348.40 11.641873 ( 0.379739 -0.376154 -3.369893) 106: 1361.85 2.243205 ( -0.390312 1.445965 -0.006841) 107: 1368.41 17.096536 ( -2.749792 2.979979 -0.809264) 108: 1370.29 5.529570 ( -0.189823 2.222583 -0.744085) 109: 1375.66 1.456578 ( 0.977505 -0.604117 0.368924) 110: 1377.85 28.278260 ( 2.636769 4.610359 -0.265131) 111: 1378.26 27.759572 ( -4.577526 2.565432 -0.473696) 112: 1393.47 9.739810 ( -1.695298 2.574430 0.487940) 113: 1400.24 5.768713 ( -0.706454 2.205419 0.636996) 114: 1401.12 5.834940 ( 2.261357 0.848901 -0.023893) 115: 1410.39 5.787004 ( 1.880967 1.499309 -0.032222) 116: 1411.78 3.231455 ( 0.030831 1.795639 -0.078652) 117: 1414.47 39.399114 ( -5.307709 3.340849 0.257030) 118: 1416.01 22.960224 ( -2.200559 4.187134 0.765296) 119: 1419.72 19.854715 ( 2.492411 3.660328 0.494571) 120: 1422.81 1.324092 ( -0.872310 -0.112171 0.742014) 121: 1426.14 7.461673 ( -2.177388 -1.620724 -0.306446) 122: 1428.11 0.391758 ( 0.128735 -0.071955 -0.608283) 123: 1432.10 13.271443 ( -0.687604 -0.411434 3.553782) 124: 1434.44 3.914977 ( -1.244014 -1.501746 0.334911) 125: 1438.16 0.766166 ( -0.395902 -0.346347 -0.699623) 126: 1440.14 2.224064 ( -0.425893 0.104673 -1.425385) 127: 1440.60 0.322486 ( -0.356524 -0.365655 0.248341) 128: 1443.51 28.623641 ( -0.199682 1.406121 -5.158158) 129: 1448.93 3.200664 ( 1.498056 0.824141 -0.526576) 130: 1450.47 0.463346 ( 0.389003 0.554312 -0.069005) 131: 1452.48 21.717442 ( -4.659025 -0.102911 0.018457) 132: 1453.94 48.349524 ( 2.961823 -6.235020 0.837648) 133: 1456.81 50.481563 ( -5.656972 -4.297893 0.091354) 134: 1460.78 24.813573 ( 2.288503 -1.489604 -4.166222) 135: 1461.33 10.244317 ( 0.415271 -2.004518 2.460442) 136: 1462.63 17.040993 ( -2.548369 -3.236213 -0.271539) 137: 1467.16 23.018969 ( -2.787430 1.955338 -3.380216) 138: 1468.12 17.090605 ( 2.770983 2.553085 1.701179) 139: 1471.85 54.629609 ( 0.104213 0.430276 -7.377914) 140: 2381.55 325.677679 ( 1.239362 -0.680804 -17.991058) 141: 3017.60 49.555255 ( 5.178198 4.754286 0.371860) 142: 3018.27 72.491542 ( 5.915336 -4.305402 -4.354751) 143: 3018.82 18.728443 ( 3.431970 2.122450 -1.563722) 144: 3021.17 30.602535 ( 1.252441 4.682314 2.666433) 145: 3023.19 37.270906 ( -1.529221 5.143637 -2.911252) 146: 3023.49 47.381416 ( -6.378120 -2.573653 -0.278047) 147: 3024.83 45.492972 ( 1.087887 -6.275711 2.219217) 148: 3026.18 44.371923 ( 5.239000 -1.634844 3.775194) 149: 3032.57 45.043507 ( 5.967885 2.627362 1.588972) 150: 3033.51 35.772535 ( 1.613881 5.245437 -2.377671) 151: 3039.04 21.619509 ( -0.290897 0.226355 4.635046) 152: 3053.81 18.399553 ( 2.170881 -3.259205 -1.750546) 153: 3055.87 35.585121 ( -4.273182 -4.160231 -0.132356) 154: 3059.03 19.454183 ( -1.224274 4.233074 -0.190846) 155: 3059.95 31.803041 ( 5.363495 1.695186 -0.402869) 156: 3102.37 4.266908 ( 0.346644 -0.400302 1.996623) 157: 3103.59 6.520222 ( -1.366423 1.646681 -1.393396) 158: 3118.85 2.156191 ( -1.104021 -0.278438 0.927255) 159: 3123.73 10.961771 ( 0.608128 -1.486384 -2.895274) 160: 3126.43 1.606080 ( -0.824895 0.320729 -0.907062) 161: 3127.98 2.174561 ( -0.211059 1.228610 0.787739) 162: 3133.80 11.685068 ( -2.366656 -0.599236 -2.392682) 163: 3135.41 7.189604 ( 1.689536 -0.998032 1.827294) 164: 3136.70 4.023683 ( -1.943141 0.100914 0.487547) 165: 3138.04 15.574627 ( 1.176869 1.926442 -3.237040) 166: 3139.20 6.620362 ( 0.551822 -2.282849 1.050930) 167: 3141.27 24.858466 ( 0.351907 0.877104 4.895438) 168: 3144.96 17.833665 ( -1.314371 -4.012782 0.060604) 169: 3148.05 20.398992 ( 4.226971 -1.460723 0.630868) 170: 3151.10 17.390630 ( -0.784811 0.096557 4.094555) 171: 3160.24 2.670728 ( -0.258196 0.246772 1.594731) 172: 3180.37 6.419580 ( 0.170565 -2.402390 0.786770) 173: 3183.36 6.888097 ( -2.177960 1.322523 -0.628902) 174: 3187.64 9.166634 ( 1.905511 2.339906 -0.245973) 175: 3194.06 7.989578 ( -2.358340 1.554557 0.105649) 176: 3866.70 320.934720 ( -3.019633 -3.991662 -17.201255) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 169 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 370.35 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. 10.53 E(vib) ... 0.58 freq. 26.02 E(vib) ... 0.56 freq. 57.10 E(vib) ... 0.51 freq. 117.13 E(vib) ... 0.44 freq. 119.95 E(vib) ... 0.44 freq. 133.06 E(vib) ... 0.42 freq. 138.83 E(vib) ... 0.42 freq. 147.32 E(vib) ... 0.41 freq. 160.92 E(vib) ... 0.39 freq. 174.47 E(vib) ... 0.38 freq. 191.72 E(vib) ... 0.36 freq. 193.02 E(vib) ... 0.36 freq. 195.32 E(vib) ... 0.36 freq. 198.58 E(vib) ... 0.35 freq. 213.50 E(vib) ... 0.34 freq. 220.74 E(vib) ... 0.33 freq. 224.86 E(vib) ... 0.33 freq. 235.90 E(vib) ... 0.32 freq. 244.66 E(vib) ... 0.31 freq. 250.30 E(vib) ... 0.31 freq. 263.97 E(vib) ... 0.29 freq. 271.38 E(vib) ... 0.29 freq. 277.14 E(vib) ... 0.28 freq. 282.28 E(vib) ... 0.28 freq. 283.94 E(vib) ... 0.28 freq. 311.79 E(vib) ... 0.25 freq. 313.88 E(vib) ... 0.25 freq. 325.78 E(vib) ... 0.24 freq. 337.92 E(vib) ... 0.24 freq. 346.09 E(vib) ... 0.23 freq. 384.77 E(vib) ... 0.20 freq. 394.31 E(vib) ... 0.20 freq. 411.51 E(vib) ... 0.19 freq. 417.14 E(vib) ... 0.18 freq. 419.69 E(vib) ... 0.18 freq. 424.95 E(vib) ... 0.18 freq. 433.56 E(vib) ... 0.17 freq. 437.94 E(vib) ... 0.17 freq. 463.93 E(vib) ... 0.16 freq. 469.07 E(vib) ... 0.16 freq. 484.23 E(vib) ... 0.15 freq. 486.28 E(vib) ... 0.15 freq. 503.10 E(vib) ... 0.14 freq. 509.44 E(vib) ... 0.14 freq. 529.23 E(vib) ... 0.13 freq. 581.43 E(vib) ... 0.11 freq. 586.23 E(vib) ... 0.11 freq. 639.72 E(vib) ... 0.09 freq. 717.97 E(vib) ... 0.07 freq. 755.71 E(vib) ... 0.06 freq. 769.25 E(vib) ... 0.06 freq. 821.09 E(vib) ... 0.05 freq. 859.02 E(vib) ... 0.04 freq. 860.65 E(vib) ... 0.04 freq. 870.89 E(vib) ... 0.04 freq. 884.31 E(vib) ... 0.04 freq. 915.85 E(vib) ... 0.03 freq. 931.99 E(vib) ... 0.03 freq. 952.16 E(vib) ... 0.03 freq. 954.89 E(vib) ... 0.03 freq. 975.39 E(vib) ... 0.03 freq. 983.05 E(vib) ... 0.02 freq. 985.24 E(vib) ... 0.02 freq. 986.60 E(vib) ... 0.02 freq. 1008.06 E(vib) ... 0.02 freq. 1012.55 E(vib) ... 0.02 freq. 1014.40 E(vib) ... 0.02 freq. 1019.63 E(vib) ... 0.02 freq. 1032.47 E(vib) ... 0.02 freq. 1047.47 E(vib) ... 0.02 freq. 1056.57 E(vib) ... 0.02 freq. 1070.82 E(vib) ... 0.02 freq. 1084.77 E(vib) ... 0.02 freq. 1091.04 E(vib) ... 0.02 freq. 1113.42 E(vib) ... 0.01 freq. 1118.14 E(vib) ... 0.01 freq. 1121.26 E(vib) ... 0.01 freq. 1130.38 E(vib) ... 0.01 freq. 1141.96 E(vib) ... 0.01 freq. 1147.10 E(vib) ... 0.01 freq. 1149.78 E(vib) ... 0.01 freq. 1163.45 E(vib) ... 0.01 freq. 1171.52 E(vib) ... 0.01 freq. 1197.77 E(vib) ... 0.01 freq. 1213.12 E(vib) ... 0.01 freq. 1218.71 E(vib) ... 0.01 freq. 1224.52 E(vib) ... 0.01 freq. 1257.81 E(vib) ... 0.01 freq. 1273.78 E(vib) ... 0.01 freq. 1275.62 E(vib) ... 0.01 freq. 1282.60 E(vib) ... 0.01 freq. 1287.85 E(vib) ... 0.01 freq. 1304.68 E(vib) ... 0.01 freq. 1318.72 E(vib) ... 0.01 freq. 1321.77 E(vib) ... 0.01 freq. 1329.61 E(vib) ... 0.01 freq. 1341.33 E(vib) ... 0.01 freq. 1348.40 E(vib) ... 0.01 freq. 1361.85 E(vib) ... 0.01 freq. 1368.41 E(vib) ... 0.01 freq. 1370.29 E(vib) ... 0.01 freq. 1375.66 E(vib) ... 0.01 freq. 1377.85 E(vib) ... 0.01 freq. 1378.26 E(vib) ... 0.01 freq. 1393.47 E(vib) ... 0.00 freq. 1400.24 E(vib) ... 0.00 freq. 1401.12 E(vib) ... 0.00 freq. 1410.39 E(vib) ... 0.00 freq. 1411.78 E(vib) ... 0.00 freq. 1414.47 E(vib) ... 0.00 freq. 1416.01 E(vib) ... 0.00 freq. 1419.72 E(vib) ... 0.00 freq. 1422.81 E(vib) ... 0.00 freq. 1426.14 E(vib) ... 0.00 freq. 1428.11 E(vib) ... 0.00 freq. 1432.10 E(vib) ... 0.00 freq. 1434.44 E(vib) ... 0.00 freq. 1438.16 E(vib) ... 0.00 freq. 1440.14 E(vib) ... 0.00 freq. 1440.60 E(vib) ... 0.00 freq. 1443.51 E(vib) ... 0.00 freq. 1448.93 E(vib) ... 0.00 freq. 1450.47 E(vib) ... 0.00 freq. 1452.48 E(vib) ... 0.00 freq. 1453.94 E(vib) ... 0.00 freq. 1456.81 E(vib) ... 0.00 freq. 1460.78 E(vib) ... 0.00 freq. 1461.33 E(vib) ... 0.00 freq. 1462.63 E(vib) ... 0.00 freq. 1467.16 E(vib) ... 0.00 freq. 1468.12 E(vib) ... 0.00 freq. 1471.85 E(vib) ... 0.00 freq. 2381.55 E(vib) ... 0.00 freq. 3017.60 E(vib) ... 0.00 freq. 3018.27 E(vib) ... 0.00 freq. 3018.82 E(vib) ... 0.00 freq. 3021.17 E(vib) ... 0.00 freq. 3023.19 E(vib) ... 0.00 freq. 3023.49 E(vib) ... 0.00 freq. 3024.83 E(vib) ... 0.00 freq. 3026.18 E(vib) ... 0.00 freq. 3032.57 E(vib) ... 0.00 freq. 3033.51 E(vib) ... 0.00 freq. 3039.04 E(vib) ... 0.00 freq. 3053.81 E(vib) ... 0.00 freq. 3055.87 E(vib) ... 0.00 freq. 3059.03 E(vib) ... 0.00 freq. 3059.95 E(vib) ... 0.00 freq. 3102.37 E(vib) ... 0.00 freq. 3103.59 E(vib) ... 0.00 freq. 3118.85 E(vib) ... 0.00 freq. 3123.73 E(vib) ... 0.00 freq. 3126.43 E(vib) ... 0.00 freq. 3127.98 E(vib) ... 0.00 freq. 3133.80 E(vib) ... 0.00 freq. 3135.41 E(vib) ... 0.00 freq. 3136.70 E(vib) ... 0.00 freq. 3138.04 E(vib) ... 0.00 freq. 3139.20 E(vib) ... 0.00 freq. 3141.27 E(vib) ... 0.00 freq. 3144.96 E(vib) ... 0.00 freq. 3148.05 E(vib) ... 0.00 freq. 3151.10 E(vib) ... 0.00 freq. 3160.24 E(vib) ... 0.00 freq. 3180.37 E(vib) ... 0.00 freq. 3183.36 E(vib) ... 0.00 freq. 3187.64 E(vib) ... 0.00 freq. 3194.06 E(vib) ... 0.00 freq. 3866.70 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 ... -2241.21181494 Eh Zero point energy ... 0.52865462 Eh 331.74 kcal/mol Thermal vibrational correction ... 0.02310475 Eh 14.50 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -2240.65722303 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02593729 Eh 16.28 kcal/mol Non-thermal (ZPE) correction 0.52865462 Eh 331.74 kcal/mol ----------------------------------------------------------------------- Total correction 0.55459191 Eh 348.01 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2240.65722303 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2240.65627882 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: 0.009443 0.008907 0.008019 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 ... 0.00169175 Eh 1.06 kcal/mol Vibrational entropy ... 0.04004104 Eh 25.13 kcal/mol Rotational entropy ... 0.01621890 Eh 10.18 kcal/mol Translational entropy ... 0.02072553 Eh 13.01 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07867721 Eh 49.37 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2240.65627882 Eh Total entropy correction ... -0.07867721 Eh -49.37 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2240.73495603 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.47685891 Eh 299.23 kcal/mol Timings for individual modules: Sum of individual times ... 4396.805 sec (= 73.280 min) GTO integral calculation ... 1.974 sec (= 0.033 min) 0.0 % SCF iterations ... 212.660 sec (= 3.544 min) 4.8 % Analytical frequency calculation... 4182.171 sec (= 69.703 min) 95.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 13 minutes 21 seconds 290 msec