***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 010_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMP)]+H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 14000 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 0 6 | 12> Fe 0.00486712139883 -0.00241935641169 -0.12338622535559 newGTO "def2-TZVPP" end | 13> O -0.00524345925423 -0.02823283357173 1.71372882063891 newGTO "def2-TZVP" end | 14> H 0.19986025257045 0.8054358120882 2.14970219338117 newGTO "def2-TZVP" end | 15> N 2.02976930960602 0.00166761999988 -0.61748270113995 newGTO "def2-TZVP" end | 16> N 0.00397570884591 2.02185774162758 -0.59417013440211 newGTO "def2-TZVP" end | 17> N -2.01581079394375 0.00737043773809 -0.63812366920073 newGTO "def2-TZVP" end | 18> N 0.01048009912158 -2.01617237738191 -0.6287993915346 newGTO "def2-TZVP" end | 19> C 2.8477869622535 -1.08619940180804 -0.48058143716342 | 20> C 2.84199115592707 1.08883321649924 -0.78388504900855 | 21> C 2.43171831990441 -2.41943582626947 -0.35349577552852 | 22> C 1.09827598740004 -2.83446058946491 -0.48990290517451 | 23> C -1.07529233528412 -2.82841421125496 -0.81067892962115 | 24> C -2.40926343773531 -2.41286727378761 -0.93046887493155 | 25> C -2.82622902359742 -1.07889328868675 -0.8191018233799 | 26> C -2.83552759333487 1.09288177350841 -0.4976775164733 | 27> C -2.42139284955528 2.42475478048181 -0.34824306751306 | 28> C -1.08635026651886 2.84006847245207 -0.46013859947675 | 29> C 1.09104212366163 2.83685697661449 -0.76550011802241 | 30> C 2.42515280747904 2.42355696651616 -0.88945546694177 | 31> C 4.21667097697115 0.67247395303446 -0.7674397455986 | 32> C 4.22078465715807 -0.67222262924258 -0.55332092113449 | 33> C 0.6858610432764 -4.20633483451592 -0.57508856305933 | 34> C -0.65789796260327 -4.2017589024107 -0.79833702621529 | 35> C -4.20132990600944 -0.66336635686673 -0.81035409549515 | 36> C -4.20786243662233 0.67973078739929 -0.58761015456708 | 37> C -0.67261762284997 4.21202664757686 -0.52891144085553 | 38> C 0.67251003200645 4.20943891954274 -0.74405047897391 | 39> H 5.07267347838567 1.3332737972565 -0.89236657277564 | 40> H 5.08066551341246 -1.33518942663792 -0.47203533145026 | 41> H 1.34862067883273 -5.06653569881115 -0.49584615892726 | 42> H -1.31664514920881 -5.05752716873585 -0.93469805651511 | 43> H -5.05585812815099 -1.32341632869615 -0.94789180343045 | 44> H -5.06873457187774 1.34182717492642 -0.50976991148415 | 45> H -1.33603368858714 5.07147305747442 -0.44701971230148 | 46> H 1.33155782487208 5.06672544503295 -0.86937585218778 | 47> C 3.46710134684019 3.47038312969451 -1.11428116192046 | 48> C 4.09724506318497 4.09718809928066 -0.02337607613131 | 49> C 5.06986481789283 5.07211695613795 -0.27023528248712 | 50> C 5.43630020012009 5.44483804139186 -1.56271023685852 | 51> C 4.79642943070228 4.80789914415605 -2.62791017457962 | 52> C 3.82089151844134 3.83058332666114 -2.43093253723919 | 53> C -3.46376113546373 3.46084780629468 -0.08224309208597 | 54> C -3.79704687955156 3.76549588312997 1.25414973838701 | 55> C -4.11551284368513 4.12719025367474 -1.13572426313572 | 56> C -5.08946867741669 5.08504991564152 -0.83241234507887 | 57> C -5.4367699305415 5.40237787998904 0.47999193683457 | 58> C -4.77461789830074 4.7275164255369 1.50763772764208 | 59> C -3.45694553682796 -3.45817013542412 -1.13135003095992 | 60> C -3.84433711244385 -3.82771580369522 -2.43305545558528 | 61> C -4.83388991786518 -4.8014877547629 -2.59573082385113 | 62> C -5.45075175175566 -5.4201971652507 -1.5095173900592 | 63> C -5.04457032553553 -5.0415649644469 -0.2284997237327 | 64> C -4.0625030057756 -4.07286123101634 -0.01655414041149 | 65> C 3.46752450725618 -3.45956780023863 -0.07907158245219 | 66> C 4.13942413219412 -4.11641783543514 -1.12562914603537 | 67> C 5.09856249732997 -5.08580847134017 -0.81203368803502 | 68> C 5.41172256844173 -5.42330185378886 0.50396088425612 | 69> C 4.73019510827843 -4.75712892021781 1.52455372249659 | 70> C 3.76649314138199 -3.78398087904997 1.26076034454881 | 71> C 3.06642729841404 -3.10418650556272 2.39815437853499 | 72> C 6.44535160172918 -6.45769803311589 0.83100208393207 | 73> H 4.95537230773445 -5.00453974832041 2.5677818101576 | 74> C 3.84480877160221 -3.79730085386785 -2.55991500285903 | 75> H 5.61779552118686 -5.59492335080982 -1.63062232816795 | 76> C -3.21816500640112 -3.19915792580772 -3.64114687419227 | 77> H -5.13219971776557 -5.08354600730365 -3.61089370326842 | 78> C -6.52876064491064 -6.44183094016503 -1.69901304954788 | 79> H -5.51151727816659 -5.51667916107073 0.64045704685576 | 80> C -3.67003768580048 -3.70291248698376 1.38226789036134 | 81> C -3.78590481474929 3.82840576516983 -2.56686395381894 | 82> H -5.59440584270513 5.59969051260355 -1.65647262907092 | 83> C -6.47836071773292 6.43225253727262 0.79600470922366 | 84> H -5.02907883239899 4.9565302287851 2.54829910440048 | 85> C -3.12143191794513 3.07451380405617 2.39974532448449 | 86> C 3.16983805511571 3.18384483834847 -3.61579467180817 | 87> C 6.47400470079422 6.4949774772276 -1.81848912101735 | 88> H 5.06627937896408 5.08100704958416 -3.65382287663032 | 89> C 3.74484271766229 3.73719631611465 1.38869170230164 | 90> H 5.55784971026238 5.55575175702578 0.5823082407866 | 91> H -6.58654494343453 -6.78478405602207 -2.74429631923012 | 92> H -7.51758192905591 -6.02773747401168 -1.42750293776396 | 93> H -6.36651706575955 -7.32375046722644 -1.05605777906474 | 94> H -3.37827576912818 -2.10641100830042 -3.65907556589272 | 95> H -3.64172233738003 -3.61868556256583 -4.56694768540454 | 96> H -2.12581384592227 -3.36103846704075 -3.66285025793541 | 97> H -4.24416122676178 -4.28426020702283 2.11982487544836 | 98> H -3.84599425331575 -2.63146134287368 1.58217650060874 | 99> H -2.59693308214956 -3.88713514251408 1.56456221519522 |100> H -6.95103009290575 6.8299567435732 -0.11609459042169 |101> H -6.04173499870141 7.28386885519707 1.3484468151791 |102> H -7.27342627932292 6.01250765063574 1.4376940563629 |103> H -3.97595157286935 2.76982511362177 -2.81580647503142 |104> H -2.72109625316958 4.0190904675954 -2.7869317863293 |105> H -4.38778643505708 4.44825313962497 -3.24893179495027 |106> H -3.2691737365548 1.98075981192434 2.35901804884677 |107> H -3.51288090158319 3.43579392720675 3.36353684169926 |108> H -2.03013488072491 3.24547902431037 2.38929623949004 |109> H 6.93838394559097 6.84824828040119 -0.88407837396676 |110> H 6.03557286335001 7.37138139433977 -2.32915182220781 |111> H 7.27492600266313 6.11345018716684 -2.47608647659624 |112> H 2.07657264964188 3.3412579772003 -3.61369542292082 |113> H 3.33406083668781 2.09158597074435 -3.62275802630627 |114> H 3.57007708873464 3.5932928063626 -4.55635286027843 |115> H 2.6769722915766 3.92165638322187 1.59981142258353 |116> H 4.33764037091964 4.32449110976991 2.10652741691662 |117> H 3.92748510949714 2.66760060857967 1.5923264380691 |118> H 1.97502113028181 -3.26870815565839 2.35919814443139 |119> H 3.21828170182193 -2.0106413370299 2.37279717905212 |120> H 3.43371954570271 -3.47825465861526 3.36662034896783 |121> H 4.04314074660649 -2.73581691023594 -2.78921824095829 |122> H 2.7853479594069 -3.98220265930145 -2.80876327606518 |123> H 4.4617572936387 -4.40906038737669 -3.23582695727223 |124> H 6.83407318033993 -6.94903149894365 -0.07509719678579 |125> H 6.03338868882626 -7.23891154294485 1.49421485638653 |126> H 7.30261049380291 -6.0086368082723 1.36458658046984 |127> * |128> |129> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.004867 -0.002419 -0.123386 O -0.005243 -0.028233 1.713729 H 0.199860 0.805436 2.149702 N 2.029769 0.001668 -0.617483 N 0.003976 2.021858 -0.594170 N -2.015811 0.007370 -0.638124 N 0.010480 -2.016172 -0.628799 C 2.847787 -1.086199 -0.480581 C 2.841991 1.088833 -0.783885 C 2.431718 -2.419436 -0.353496 C 1.098276 -2.834461 -0.489903 C -1.075292 -2.828414 -0.810679 C -2.409263 -2.412867 -0.930469 C -2.826229 -1.078893 -0.819102 C -2.835528 1.092882 -0.497678 C -2.421393 2.424755 -0.348243 C -1.086350 2.840068 -0.460139 C 1.091042 2.836857 -0.765500 C 2.425153 2.423557 -0.889455 C 4.216671 0.672474 -0.767440 C 4.220785 -0.672223 -0.553321 C 0.685861 -4.206335 -0.575089 C -0.657898 -4.201759 -0.798337 C -4.201330 -0.663366 -0.810354 C -4.207862 0.679731 -0.587610 C -0.672618 4.212027 -0.528911 C 0.672510 4.209439 -0.744050 H 5.072673 1.333274 -0.892367 H 5.080666 -1.335189 -0.472035 H 1.348621 -5.066536 -0.495846 H -1.316645 -5.057527 -0.934698 H -5.055858 -1.323416 -0.947892 H -5.068735 1.341827 -0.509770 H -1.336034 5.071473 -0.447020 H 1.331558 5.066725 -0.869376 C 3.467101 3.470383 -1.114281 C 4.097245 4.097188 -0.023376 C 5.069865 5.072117 -0.270235 C 5.436300 5.444838 -1.562710 C 4.796429 4.807899 -2.627910 C 3.820892 3.830583 -2.430933 C -3.463761 3.460848 -0.082243 C -3.797047 3.765496 1.254150 C -4.115513 4.127190 -1.135724 C -5.089469 5.085050 -0.832412 C -5.436770 5.402378 0.479992 C -4.774618 4.727516 1.507638 C -3.456946 -3.458170 -1.131350 C -3.844337 -3.827716 -2.433055 C -4.833890 -4.801488 -2.595731 C -5.450752 -5.420197 -1.509517 C -5.044570 -5.041565 -0.228500 C -4.062503 -4.072861 -0.016554 C 3.467525 -3.459568 -0.079072 C 4.139424 -4.116418 -1.125629 C 5.098562 -5.085808 -0.812034 C 5.411723 -5.423302 0.503961 C 4.730195 -4.757129 1.524554 C 3.766493 -3.783981 1.260760 C 3.066427 -3.104187 2.398154 C 6.445352 -6.457698 0.831002 H 4.955372 -5.004540 2.567782 C 3.844809 -3.797301 -2.559915 H 5.617796 -5.594923 -1.630622 C -3.218165 -3.199158 -3.641147 H -5.132200 -5.083546 -3.610894 C -6.528761 -6.441831 -1.699013 H -5.511517 -5.516679 0.640457 C -3.670038 -3.702912 1.382268 C -3.785905 3.828406 -2.566864 H -5.594406 5.599691 -1.656473 C -6.478361 6.432253 0.796005 H -5.029079 4.956530 2.548299 C -3.121432 3.074514 2.399745 C 3.169838 3.183845 -3.615795 C 6.474005 6.494977 -1.818489 H 5.066279 5.081007 -3.653823 C 3.744843 3.737196 1.388692 H 5.557850 5.555752 0.582308 H -6.586545 -6.784784 -2.744296 H -7.517582 -6.027737 -1.427503 H -6.366517 -7.323750 -1.056058 H -3.378276 -2.106411 -3.659076 H -3.641722 -3.618686 -4.566948 H -2.125814 -3.361038 -3.662850 H -4.244161 -4.284260 2.119825 H -3.845994 -2.631461 1.582177 H -2.596933 -3.887135 1.564562 H -6.951030 6.829957 -0.116095 H -6.041735 7.283869 1.348447 H -7.273426 6.012508 1.437694 H -3.975952 2.769825 -2.815806 H -2.721096 4.019090 -2.786932 H -4.387786 4.448253 -3.248932 H -3.269174 1.980760 2.359018 H -3.512881 3.435794 3.363537 H -2.030135 3.245479 2.389296 H 6.938384 6.848248 -0.884078 H 6.035573 7.371381 -2.329152 H 7.274926 6.113450 -2.476086 H 2.076573 3.341258 -3.613695 H 3.334061 2.091586 -3.622758 H 3.570077 3.593293 -4.556353 H 2.676972 3.921656 1.599811 H 4.337640 4.324491 2.106527 H 3.927485 2.667601 1.592326 H 1.975021 -3.268708 2.359198 H 3.218282 -2.010641 2.372797 H 3.433720 -3.478255 3.366620 H 4.043141 -2.735817 -2.789218 H 2.785348 -3.982203 -2.808763 H 4.461757 -4.409060 -3.235827 H 6.834073 -6.949031 -0.075097 H 6.033389 -7.238912 1.494215 H 7.302610 -6.008637 1.364587 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.009198 -0.004572 -0.233166 1 O 8.0000 0 15.999 -0.009909 -0.053352 3.238478 2 H 1.0000 0 1.008 0.377681 1.522053 4.062348 3 N 7.0000 0 14.007 3.835708 0.003151 -1.166873 4 N 7.0000 0 14.007 0.007513 3.820757 -1.122819 5 N 7.0000 0 14.007 -3.809330 0.013928 -1.205879 6 N 7.0000 0 14.007 0.019805 -3.810014 -1.188259 7 C 6.0000 0 12.011 5.381537 -2.052619 -0.908167 8 C 6.0000 0 12.011 5.370585 2.057597 -1.481328 9 C 6.0000 0 12.011 4.595282 -4.572071 -0.668010 10 C 6.0000 0 12.011 2.075441 -5.356354 -0.925782 11 C 6.0000 0 12.011 -2.032008 -5.344928 -1.531961 12 C 6.0000 0 12.011 -4.552848 -4.559658 -1.758331 13 C 6.0000 0 12.011 -5.340799 -2.038813 -1.547878 14 C 6.0000 0 12.011 -5.358371 2.065247 -0.940474 15 C 6.0000 0 12.011 -4.575769 4.582122 -0.658084 16 C 6.0000 0 12.011 -2.052904 5.366952 -0.869536 17 C 6.0000 0 12.011 2.061771 5.360883 -1.446586 18 C 6.0000 0 12.011 4.582875 4.579859 -1.680827 19 C 6.0000 0 12.011 7.968353 1.270792 -1.450251 20 C 6.0000 0 12.011 7.976127 -1.270317 -1.045625 21 C 6.0000 0 12.011 1.296090 -7.948821 -1.086760 22 C 6.0000 0 12.011 -1.243247 -7.940174 -1.508638 23 C 6.0000 0 12.011 -7.939363 -1.253581 -1.531347 24 C 6.0000 0 12.011 -7.951708 1.284505 -1.110422 25 C 6.0000 0 12.011 -1.271063 7.959577 -0.999498 26 C 6.0000 0 12.011 1.270860 7.954687 -1.406052 27 H 1.0000 0 1.008 9.585964 2.519522 -1.686328 28 H 1.0000 0 1.008 9.601066 -2.523142 -0.892018 29 H 1.0000 0 1.008 2.548524 -9.574365 -0.937013 30 H 1.0000 0 1.008 -2.488099 -9.557341 -1.766323 31 H 1.0000 0 1.008 -9.554187 -2.500894 -1.791256 32 H 1.0000 0 1.008 -9.578520 2.535686 -0.963326 33 H 1.0000 0 1.008 -2.524738 9.583695 -0.844745 34 H 1.0000 0 1.008 2.516280 9.574723 -1.642882 35 C 6.0000 0 12.011 6.551872 6.558074 -2.105686 36 C 6.0000 0 12.011 7.742671 7.742563 -0.044174 37 C 6.0000 0 12.011 9.580656 9.584912 -0.510671 38 C 6.0000 0 12.011 10.273119 10.289253 -2.953094 39 C 6.0000 0 12.011 9.063938 9.085613 -4.966031 40 C 6.0000 0 12.011 7.220439 7.238753 -4.593797 41 C 6.0000 0 12.011 -6.545560 6.540055 -0.155417 42 C 6.0000 0 12.011 -7.175379 7.115756 2.370000 43 C 6.0000 0 12.011 -7.777192 7.799259 -2.146208 44 C 6.0000 0 12.011 -9.617702 9.609352 -1.573031 45 C 6.0000 0 12.011 -10.274006 10.209015 0.907053 46 C 6.0000 0 12.011 -9.022720 8.933711 2.849022 47 C 6.0000 0 12.011 -6.532680 -6.534994 -2.137942 48 C 6.0000 0 12.011 -7.264744 -7.233335 -4.597808 49 C 6.0000 0 12.011 -9.134728 -9.073497 -4.905220 50 C 6.0000 0 12.011 -10.300428 -10.242688 -2.852574 51 C 6.0000 0 12.011 -9.532856 -9.527177 -0.431802 52 C 6.0000 0 12.011 -7.677018 -7.696592 -0.031283 53 C 6.0000 0 12.011 6.552672 -6.537636 -0.149424 54 C 6.0000 0 12.011 7.822378 -7.778902 -2.127131 55 C 6.0000 0 12.011 9.634887 -9.610785 -1.534521 56 C 6.0000 0 12.011 10.226674 -10.248555 0.952348 57 C 6.0000 0 12.011 8.938773 -8.989671 2.880989 58 C 6.0000 0 12.011 7.117641 -7.150688 2.382492 59 C 6.0000 0 12.011 5.794708 -5.866062 4.531855 60 C 6.0000 0 12.011 12.179949 -12.203281 1.570366 61 H 1.0000 0 1.008 9.364297 -9.457210 4.852404 62 C 6.0000 0 12.011 7.265636 -7.175859 -4.837538 63 H 1.0000 0 1.008 10.616095 -10.572873 -3.081430 64 C 6.0000 0 12.011 -6.081451 -6.045532 -6.880770 65 H 1.0000 0 1.008 -9.698452 -9.606510 -6.823600 66 C 6.0000 0 12.011 -12.337570 -12.173296 -3.210669 67 H 1.0000 0 1.008 -10.415258 -10.425013 1.210288 68 C 6.0000 0 12.011 -6.935366 -6.997490 2.612108 69 C 6.0000 0 12.011 -7.154323 7.234638 -4.850670 70 H 1.0000 0 1.008 -10.571895 10.581882 -3.130280 71 C 6.0000 0 12.011 -12.242328 12.155196 1.504231 72 H 1.0000 0 1.008 -9.503582 9.366485 4.815587 73 C 6.0000 0 12.011 -5.898651 5.809989 4.534861 74 C 6.0000 0 12.011 5.990126 6.016595 -6.832862 75 C 6.0000 0 12.011 12.234096 12.273729 -3.436446 76 H 1.0000 0 1.008 9.573881 9.601712 -6.904725 77 C 6.0000 0 12.011 7.076727 7.062278 2.624247 78 H 1.0000 0 1.008 10.502814 10.498849 1.100403 79 H 1.0000 0 1.008 -12.446766 -12.821384 -5.185968 80 H 1.0000 0 1.008 -14.206171 -11.390773 -2.697590 81 H 1.0000 0 1.008 -12.030974 -13.839883 -1.995660 82 H 1.0000 0 1.008 -6.384016 -3.980540 -6.914651 83 H 1.0000 0 1.008 -6.881858 -6.838325 -8.630280 84 H 1.0000 0 1.008 -4.017206 -6.351442 -6.921784 85 H 1.0000 0 1.008 -8.020302 -8.096078 4.005888 86 H 1.0000 0 1.008 -7.267876 -4.972741 2.989880 87 H 1.0000 0 1.008 -4.907492 -7.345621 2.956594 88 H 1.0000 0 1.008 -13.135543 12.906748 -0.219387 89 H 1.0000 0 1.008 -11.417225 13.764517 2.548195 90 H 1.0000 0 1.008 -13.744784 11.361993 2.716848 91 H 1.0000 0 1.008 -7.513460 5.234211 -5.321103 92 H 1.0000 0 1.008 -5.142127 7.594980 -5.266538 93 H 1.0000 0 1.008 -8.291715 8.405980 -6.139591 94 H 1.0000 0 1.008 -6.177843 3.743094 4.457898 95 H 1.0000 0 1.008 -6.638383 6.492710 6.356163 96 H 1.0000 0 1.008 -3.836399 6.133067 4.515116 97 H 1.0000 0 1.008 13.111645 12.941314 -1.670666 98 H 1.0000 0 1.008 11.405580 13.929892 -4.401459 99 H 1.0000 0 1.008 13.747618 11.552747 -4.679125 100 H 1.0000 0 1.008 3.924154 6.314063 -6.828895 101 H 1.0000 0 1.008 6.300462 3.952525 -6.846021 102 H 1.0000 0 1.008 6.746468 6.790339 -8.610259 103 H 1.0000 0 1.008 5.058744 7.410857 3.023205 104 H 1.0000 0 1.008 8.196952 8.172104 3.980760 105 H 1.0000 0 1.008 7.421871 5.041035 3.009061 106 H 1.0000 0 1.008 3.732249 -6.176963 4.458238 107 H 1.0000 0 1.008 6.081671 -3.799561 4.483937 108 H 1.0000 0 1.008 6.488790 -6.572949 6.361990 109 H 1.0000 0 1.008 7.640429 -5.169945 -5.270859 110 H 1.0000 0 1.008 5.263545 -7.525272 -5.307793 111 H 1.0000 0 1.008 8.431499 -8.331917 -6.114827 112 H 1.0000 0 1.008 12.914527 -13.131766 -0.141913 113 H 1.0000 0 1.008 11.401452 -13.679560 2.823657 114 H 1.0000 0 1.008 13.799934 -11.354678 2.578695 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.837324209731 0.00000000 0.00000000 H 2 1 0 0.962883027735 116.06505215 0.00000000 N 1 2 3 2.084316891110 104.02829131 76.20486209 N 1 2 3 2.078301242188 103.89713843 346.02063105 N 1 2 3 2.085231333382 103.97830129 256.19635909 N 1 2 3 2.076216559883 103.28472268 166.03924454 C 4 1 2 1.367972767733 123.75546359 72.49394925 C 4 1 2 1.367231912745 127.41179038 270.82785506 C 8 4 1 1.402420494734 125.99189630 18.45432109 C 7 1 2 1.368279111334 123.88224680 286.80770425 C 7 1 2 1.368107723238 127.30460551 88.59021770 C 12 7 1 1.402322284787 126.18365520 12.41879711 C 6 1 2 1.367296486718 127.10735954 272.05929351 C 6 1 2 1.367477829109 124.00423786 73.39197595 C 15 6 1 1.402755840211 125.99135432 18.36542727 C 5 1 2 1.369760557523 124.05490488 286.49296639 C 5 1 2 1.369412686715 127.42157847 89.39625047 C 18 5 1 1.402153038562 126.22321074 12.04698561 C 9 4 1 1.436443557771 109.67267916 164.84433288 C 20 9 4 1.361643379062 106.91413774 358.40490420 C 11 7 1 1.435054572718 109.70707006 164.43416175 C 22 11 7 1.362185406374 106.85891292 1.40149504 C 14 6 1 1.436538057491 109.67949892 164.69241355 C 24 14 6 1.361457849554 106.91448715 358.46845148 C 17 5 1 1.434633625160 109.69387737 165.00460287 C 26 17 5 1.362226086198 106.88929871 1.70278567 H 20 9 4 1.088578627707 125.11879195 179.13133010 H 21 20 9 1.088819272649 127.98340881 180.45191729 H 22 11 7 1.088795306782 125.17042157 180.10259633 H 23 22 11 1.088522628196 127.94312898 178.91333065 H 24 14 6 1.088485676917 125.12164544 179.07171935 H 25 24 14 1.088821180488 127.97916083 180.36950443 H 26 17 5 1.088795326482 125.13787708 180.26729465 H 27 26 17 1.088572748712 127.91639469 178.79489646 C 19 18 5 1.494004139122 118.05670905 178.08622652 C 36 19 18 1.407138756252 120.51538739 89.05220215 C 37 36 19 1.399076456432 119.00793264 179.91956430 C 38 37 36 1.394161900361 122.18063773 0.02674615 C 39 38 37 1.396344036292 117.69835783 359.96424478 C 40 39 38 1.394855051608 122.16546067 0.04714404 C 16 15 6 1.493578383793 118.13670655 185.52781521 C 42 16 15 1.410615339230 118.90994579 90.61226755 C 42 16 15 1.406632547649 121.23829613 270.86312545 C 44 42 16 1.399315267450 118.97487195 179.68853756 C 45 44 42 1.394173660834 122.22420826 0.00000000 C 43 42 16 1.394770512094 119.12634319 180.31860297 C 13 12 7 1.493535768622 118.12396838 179.73274598 C 48 13 12 1.407506037747 120.08054308 267.99104278 C 49 48 13 1.397823251647 119.03719690 180.46094418 C 50 49 48 1.393979727430 122.12600637 0.00000000 C 51 50 49 1.396191948098 117.76427261 359.69862536 C 52 51 50 1.395623184815 122.15989882 0.40459217 C 10 8 4 1.493344440769 118.23071063 185.90953353 C 54 10 8 1.406479224384 121.32527918 270.84523740 C 55 54 10 1.399287933105 118.96187117 180.17797506 C 56 55 54 1.394206845355 122.22187001 0.00000000 C 57 56 55 1.396379532164 117.69549674 0.03718937 C 58 57 56 1.394749273984 122.13115909 359.96093911 C 59 58 57 1.498625291146 119.71727685 179.91076015 C 57 56 55 1.498439314936 121.87412687 180.32050712 H 58 57 56 1.095555444467 119.20408048 179.87181485 C 55 54 10 1.498602608334 121.25167393 0.11052700 H 56 55 54 1.094937557724 118.66059694 179.92915105 C 49 48 13 1.498886716184 121.35402162 0.46044857 H 50 49 48 1.095034824236 118.69719815 179.89851583 C 51 50 49 1.497246589154 121.52321923 178.75102088 H 52 51 50 1.094924118629 119.10504347 180.26102729 C 53 52 51 1.499197843638 119.81407655 179.77860804 C 44 42 16 1.498690907946 121.25424692 359.73429973 H 45 44 42 1.094939193099 118.65784297 180.07457823 C 46 45 44 1.498471638033 121.87784547 179.82945646 H 47 43 42 1.095524436120 118.66071193 179.86427770 C 43 42 16 1.498766511780 121.20261764 0.27232948 C 41 40 39 1.498679272663 119.63933919 179.96937568 C 39 38 37 1.498347857808 121.84744576 179.68170360 H 40 39 38 1.095401202671 119.19875033 180.07114689 C 37 36 19 1.499238776168 121.19600637 359.97135548 H 38 37 36 1.094925721173 118.70119296 180.07312363 H 67 51 50 1.101622884071 111.73291937 12.98877377 H 67 51 50 1.105874618341 110.92894182 252.90629590 H 67 51 50 1.103402243531 111.45444152 134.13918999 H 65 49 48 1.104559966706 111.55483964 299.90650782 H 65 49 48 1.101140950411 110.92764610 179.57183212 H 65 49 48 1.104494184817 111.56403655 59.18908154 H 69 53 52 1.100714912287 110.99789954 0.14970828 H 69 53 52 1.104052408320 111.51233240 239.75089746 H 69 53 52 1.103957742875 111.55293664 120.58581718 H 72 46 45 1.101594347457 111.82462671 3.67303241 H 72 46 45 1.105026991484 111.12782674 243.19163098 H 72 46 45 1.104572421943 111.20297300 124.52273152 H 70 44 42 1.103939828510 111.63237200 60.03881583 H 70 44 42 1.103905693190 111.59677540 300.78050079 H 70 44 42 1.100767365245 111.05005809 180.40199932 H 74 43 42 1.104438387259 111.59761768 300.85701041 H 74 43 42 1.101203760814 110.94575696 180.31950718 H 74 43 42 1.104657192689 111.51504017 59.91047302 H 76 39 38 1.101622343445 111.83308022 4.53533406 H 76 39 38 1.105026106661 111.09810036 244.09519951 H 76 39 38 1.104297191390 111.21153568 125.45938686 H 75 41 40 1.104541782793 111.52948646 239.43253378 H 75 41 40 1.104557397401 111.53872523 120.17957715 H 75 41 40 1.101130613706 110.91282681 359.80763533 H 78 37 36 1.104058105155 111.55139935 300.24477085 H 78 37 36 1.100732640353 111.07095284 179.85015367 H 78 37 36 1.104020075218 111.55950423 59.41317037 H 60 59 58 1.104424006151 111.54852556 240.03465920 H 60 59 58 1.104329562686 111.56274240 121.17030128 H 60 59 58 1.101252429706 110.95060174 0.57168113 H 63 55 54 1.103931025880 111.60685408 59.80832081 H 63 55 54 1.103889194307 111.63958275 300.54409658 H 63 55 54 1.100787071054 111.04787467 180.15539580 H 61 57 56 1.101602898888 111.82558113 355.11991504 H 61 57 56 1.104472349628 111.22533365 234.19973263 H 61 57 56 1.105106875665 111.09825885 115.53640216 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.472039575615 0.00000000 0.00000000 H 2 1 0 1.819585221421 116.06505215 0.00000000 N 1 2 3 3.938788100503 104.02829131 76.20486209 N 1 2 3 3.927420171523 103.89713843 346.02063105 N 1 2 3 3.940516145964 103.97830129 256.19635909 N 1 2 3 3.923480692891 103.28472268 166.03924454 C 4 1 2 2.585093889677 123.75546359 72.49394925 C 4 1 2 2.583693876646 127.41179038 270.82785506 C 8 4 1 2.650190659646 125.99189630 18.45432109 C 7 1 2 2.585672795186 123.88224680 286.80770425 C 7 1 2 2.585348918622 127.30460551 88.59021770 C 12 7 1 2.650005069743 126.18365520 12.41879711 C 6 1 2 2.583815903770 127.10735954 272.05929351 C 6 1 2 2.584158591226 124.00423786 73.39197595 C 15 6 1 2.650824370757 125.99135432 18.36542727 C 5 1 2 2.588472322766 124.05490488 286.49296639 C 5 1 2 2.587814942209 127.42157847 89.39625047 C 18 5 1 2.649685240728 126.22321074 12.04698561 C 9 4 1 2.714484931023 109.67267916 164.84433288 C 20 9 4 2.573133078493 106.91413774 358.40490420 C 11 7 1 2.711860129669 109.70707006 164.43416175 C 22 11 7 2.574157361671 106.85891292 1.40149504 C 14 6 1 2.714663509614 109.67949892 164.69241355 C 24 14 6 2.572782478534 106.91448715 358.46845148 C 17 5 1 2.711064654067 109.69387737 165.00460287 C 26 17 5 2.574234235398 106.88929871 1.70278567 H 20 9 4 2.057115481606 125.11879195 179.13133010 H 21 20 9 2.057570234642 127.98340881 180.45191729 H 22 11 7 2.057524945716 125.17042157 180.10259633 H 23 22 11 2.057009657866 127.94312898 178.91333065 H 24 14 6 2.056939830068 125.12164544 179.07171935 H 25 24 14 2.057573839935 127.97916083 180.36950443 H 26 17 5 2.057524982945 125.13787708 180.26729465 H 27 26 17 2.057104371916 127.91639469 178.79489646 C 19 18 5 2.823258665886 118.05670905 178.08622652 C 36 19 18 2.659106881743 120.51538739 89.05220215 C 37 36 19 2.643871343074 119.00793264 179.91956430 C 38 37 36 2.634584178030 122.18063773 0.02674615 C 39 38 37 2.638707817326 117.69835783 359.96424478 C 40 39 38 2.635894044056 122.16546067 0.04714404 C 16 15 6 2.822454104913 118.13670655 185.52781521 C 42 16 15 2.665676671453 118.90994579 90.61226755 C 42 16 15 2.658150286117 121.23829613 270.86312545 C 44 42 16 2.644322630495 118.97487195 179.68853756 C 45 44 42 2.634606402103 122.22420826 0.00000000 C 43 42 16 2.635734287527 119.12634319 180.31860297 C 13 12 7 2.822373573910 118.12396838 179.73274598 C 48 13 12 2.659800943183 120.08054308 267.99104278 C 49 48 13 2.641503129239 119.03719690 180.46094418 C 50 49 48 2.634239921082 122.12600637 0.00000000 C 51 50 49 2.638420412290 117.76427261 359.69862536 C 52 51 50 2.637345605451 122.15989882 0.40459217 C 10 8 4 2.822012016667 118.23071063 185.90953353 C 54 10 8 2.657860547135 121.32527918 270.84523740 C 55 54 10 2.644270976070 118.96187117 180.17797506 C 56 55 54 2.634669111760 122.22187001 0.00000000 C 57 56 55 2.638774894803 117.69549674 0.03718937 C 58 57 56 2.635694153315 122.13115909 359.96093911 C 59 58 57 2.831991377634 119.71727685 179.91076015 C 57 56 55 2.831639933530 121.87412687 180.32050712 H 58 57 56 2.070299754570 119.20408048 179.87181485 C 55 54 10 2.831948513331 121.25167393 0.11052700 H 56 55 54 2.069132117844 118.66059694 179.92915105 C 49 48 13 2.832485399360 121.35402162 0.46044857 H 50 49 48 2.069315924913 118.69719815 179.89851583 C 51 50 49 2.829386008448 121.52321923 178.75102088 H 52 51 50 2.069106721635 119.10504347 180.26102729 C 53 52 51 2.833073345042 119.81407655 179.77860804 C 44 42 16 2.832115375415 121.25424692 359.73429973 H 45 44 42 2.069135208254 118.65784297 180.07457823 C 46 45 44 2.831701015331 121.87784547 179.82945646 H 47 43 42 2.070241157286 118.66071193 179.86427770 C 43 42 16 2.832258245957 121.20261764 0.27232948 C 41 40 39 2.832093387917 119.63933919 179.96937568 C 39 38 37 2.831467104605 121.84744576 179.68170360 H 40 39 38 2.070008279816 119.19875033 180.07114689 C 37 36 19 2.833150696313 121.19600637 359.97135548 H 38 37 36 2.069109750004 118.70119296 180.07312363 H 67 51 50 2.081765553755 111.73291937 12.98877377 H 67 51 50 2.089800167119 110.92894182 252.90629590 H 67 51 50 2.085128055829 111.45444152 134.13918999 H 65 49 48 2.087315835567 111.55483964 299.90650782 H 65 49 48 2.080854831122 110.92764610 179.57183212 H 65 49 48 2.087191525813 111.56403655 59.18908154 H 69 53 52 2.080049735746 110.99789954 0.14970828 H 69 53 52 2.086356689221 111.51233240 239.75089746 H 69 53 52 2.086177797456 111.55293664 120.58581718 H 72 46 45 2.081711627369 111.82462671 3.67303241 H 72 46 45 2.088198384495 111.12782674 243.19163098 H 72 46 45 2.087339372554 111.20297300 124.52273152 H 70 44 42 2.086143944213 111.63237200 60.03881583 H 70 44 42 2.086079437807 111.59677540 300.78050079 H 70 44 42 2.080148857471 111.05005809 180.40199932 H 74 43 42 2.087086083709 111.59761768 300.85701041 H 74 43 42 2.080973525582 110.94575696 180.31950718 H 74 43 42 2.087499566048 111.51504017 59.91047302 H 76 39 38 2.081764532119 111.83308022 4.53533406 H 76 39 38 2.088196712422 111.09810036 244.09519951 H 76 39 38 2.086819262186 111.21153568 125.45938686 H 75 41 40 2.087281472951 111.52948646 239.43253378 H 75 41 40 2.087310980284 111.53872523 120.17957715 H 75 41 40 2.080835297582 110.91282681 359.80763533 H 78 37 36 2.086367454678 111.55139935 300.24477085 H 78 37 36 2.080083236935 111.07095284 179.85015367 H 78 37 36 2.086295588512 111.55950423 59.41317037 H 60 59 58 2.087058907354 111.54852556 240.03465920 H 60 59 58 2.086880435069 111.56274240 121.17030128 H 60 59 58 2.081065496459 110.95060174 0.57168113 H 63 55 54 2.086127309652 111.60685408 59.80832081 H 63 55 54 2.086048259435 111.63958275 300.54409658 H 63 55 54 2.080186096054 111.04787467 180.15539580 H 61 57 56 2.081727787231 111.82558113 355.11991504 H 61 57 56 2.087150263286 111.22533365 234.19973263 H 61 57 56 2.088349343721 111.09825885 115.53640216 --------------------- 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 7C basis set group => 5 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 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 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 35C basis set group => 5 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 Atom 49C basis set group => 5 Atom 50C basis set group => 5 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60C basis set group => 5 Atom 61H basis set group => 6 Atom 62C basis set group => 5 Atom 63H basis set group => 6 Atom 64C basis set group => 5 Atom 65H basis set group => 6 Atom 66C basis set group => 5 Atom 67H basis set group => 6 Atom 68C basis set group => 5 Atom 69C basis set group => 5 Atom 70H basis set group => 6 Atom 71C basis set group => 5 Atom 72H basis set group => 6 Atom 73C basis set group => 5 Atom 74C basis set group => 5 Atom 75C basis set group => 5 Atom 76H basis set group => 6 Atom 77C basis set group => 5 Atom 78H basis set group => 6 Atom 79H basis set group => 6 Atom 80H basis set group => 6 Atom 81H basis set group => 6 Atom 82H basis set group => 6 Atom 83H basis set group => 6 Atom 84H basis set group => 6 Atom 85H basis set group => 6 Atom 86H basis set group => 6 Atom 87H basis set group => 6 Atom 88H basis set group => 6 Atom 89H basis set group => 6 Atom 90H basis set group => 6 Atom 91H basis set group => 6 Atom 92H basis set group => 6 Atom 93H basis set group => 6 Atom 94H basis set group => 6 Atom 95H basis set group => 6 Atom 96H basis set group => 6 Atom 97H basis set group => 6 Atom 98H basis set group => 6 Atom 99H basis set group => 6 Atom 100H basis set group => 6 Atom 101H basis set group => 6 Atom 102H basis set group => 6 Atom 103H basis set group => 6 Atom 104H basis set group => 6 Atom 105H basis set group => 6 Atom 106H basis set group => 6 Atom 107H basis set group => 6 Atom 108H basis set group => 6 Atom 109H basis set group => 6 Atom 110H basis set group => 6 Atom 111H basis set group => 6 Atom 112H basis set group => 6 Atom 113H basis set group => 6 Atom 114H 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 7C basis set group => 5 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 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 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 35C basis set group => 5 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 Atom 49C basis set group => 5 Atom 50C basis set group => 5 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60C basis set group => 5 Atom 61H basis set group => 3 Atom 62C basis set group => 5 Atom 63H basis set group => 3 Atom 64C basis set group => 5 Atom 65H basis set group => 3 Atom 66C basis set group => 5 Atom 67H basis set group => 3 Atom 68C basis set group => 5 Atom 69C basis set group => 5 Atom 70H basis set group => 3 Atom 71C basis set group => 5 Atom 72H basis set group => 3 Atom 73C basis set group => 5 Atom 74C basis set group => 5 Atom 75C basis set group => 5 Atom 76H basis set group => 3 Atom 77C basis set group => 5 Atom 78H basis set group => 3 Atom 79H basis set group => 3 Atom 80H basis set group => 3 Atom 81H basis set group => 3 Atom 82H basis set group => 3 Atom 83H basis set group => 3 Atom 84H basis set group => 3 Atom 85H basis set group => 3 Atom 86H basis set group => 3 Atom 87H basis set group => 3 Atom 88H basis set group => 3 Atom 89H basis set group => 3 Atom 90H basis set group => 3 Atom 91H basis set group => 3 Atom 92H basis set group => 3 Atom 93H basis set group => 3 Atom 94H basis set group => 3 Atom 95H basis set group => 3 Atom 96H basis set group => 3 Atom 97H basis set group => 3 Atom 98H basis set group => 3 Atom 99H basis set group => 3 Atom 100H basis set group => 3 Atom 101H basis set group => 3 Atom 102H basis set group => 3 Atom 103H basis set group => 3 Atom 104H basis set group => 3 Atom 105H basis set group => 3 Atom 106H basis set group => 3 Atom 107H basis set group => 3 Atom 108H basis set group => 3 Atom 109H basis set group => 3 Atom 110H basis set group => 3 Atom 111H basis set group => 3 Atom 112H basis set group => 3 Atom 113H basis set group => 3 Atom 114H 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 ... 1025 # of primitive gaussian functions ... 1901 # of contracted shells ... 517 # of contracted basis functions ... 1113 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1923 # of primitive gaussian functions ... 5225 # of contracted shells ... 1203 # of contracted aux-basis functions ... 3661 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.29 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 ( 0.015 sec) 67076 of 133903 pairs Determination of significant pairs ... done ( 0.001 sec) Creation of shell pair data ... done ( 0.014 sec) Storage of shell pair data ... done ( 0.018 sec) Shell pair data done in ( 0.049 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 3.616 sec ( 0.060 min) One electron matrix time ... 1.192 sec ( 0.020 min) = 33.0% Schwartz matrix evaluation time ... 0.963 sec ( 0.016 min) = 26.6% Two index repulsion integral time ... 0.461 sec ( 0.008 min) = 12.8% Cholesky decomposition of V ... 0.916 sec ( 0.015 min) = 25.3% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 3661 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 010_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 6 Number of Electrons NEL .... 451 Basis Dimension Dim .... 1113 Nuclear Repulsion ENuc .... 9830.1163303560 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 ... 1.212e-04 Time for diagonalization ... 0.507 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.252 sec Total time needed ... 0.766 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) ... 146254 ( 0.0 sec) # of grid points (after weights+screening) ... 124987 ( 0.6 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 124987 Total number of batches ... 2026 Average number of points per batch ... 61 Average number of grid points per atom ... 1087 Average number of shells per batch ... 229.01 (44.30%) Average number of basis functions per batch ... 495.21 (44.49%) Average number of large shells per batch ... 127.88 (55.84%) Average number of large basis fcns per batch ... 293.02 (59.17%) Maximum spatial batch extension ... 11.08, 10.66, 20.36 au Average spatial batch extension ... 0.14, 0.13, 0.15 au Time for grid setup = 1.032 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.9 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.4 sec) promolecular density results # of electrons = 450.970996262 EX = -342.697309069 EC = -15.533342899 EX+EC = -358.230651969 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.9 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 53350 ( 0.0 sec) # of grid points (after weights+screening) ... 46489 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 46489 Total number of batches ... 778 Average number of points per batch ... 59 Average number of grid points per atom ... 404 Average number of shells per batch ... 249.50 (48.26%) Average number of basis functions per batch ... 542.58 (48.75%) Average number of large shells per batch ... 138.10 (55.35%) Average number of large basis fcns per batch ... 319.74 (58.93%) Maximum spatial batch extension ... 10.60, 9.03, 20.02 au Average spatial batch extension ... 0.20, 0.18, 0.25 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 67428 ( 0.0 sec) # of grid points (after weights+screening) ... 58484 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 58484 Total number of batches ... 968 Average number of points per batch ... 60 Average number of grid points per atom ... 509 Average number of shells per batch ... 246.35 (47.65%) Average number of basis functions per batch ... 535.45 (48.11%) Average number of large shells per batch ... 136.13 (55.26%) Average number of large basis fcns per batch ... 315.55 (58.93%) Maximum spatial batch extension ... 11.79, 11.06, 20.68 au Average spatial batch extension ... 0.19, 0.18, 0.24 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 127524 ( 0.0 sec) # of grid points (after weights+screening) ... 109405 ( 0.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 109405 Total number of batches ... 1767 Average number of points per batch ... 61 Average number of grid points per atom ... 951 Average number of shells per batch ... 231.37 (44.75%) Average number of basis functions per batch ... 500.67 (44.98%) Average number of large shells per batch ... 129.27 (55.87%) Average number of large basis fcns per batch ... 295.48 (59.02%) Maximum spatial batch extension ... 12.78, 12.85, 21.05 au Average spatial batch extension ... 0.14, 0.14, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.2 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 sec) Time for X-Grid setup = 3.216 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! ( 0.6s) GEPOL surface points ... 4438 GEPOL Volume ... 6879.1660 GEPOL Surface-area ... 2836.8886 Calculating surface distance matrix ... done! ( 0.4s) Performing Cholesky decomposition & store ... done! ( 1.3s) Overall time for CPCM initialization ... 2.3s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -3714.1302643748 0.000000000000 0.10202302 0.00026031 0.4628024 0.133727835 1 -3715.2128702899 -1.082605915045 0.23635958 0.00048481 0.3837507 0.105443606 2 -3716.4466292523 -1.233758962406 0.10283380 0.00043177 0.1588486 0.041005293 3 -3716.4046351048 0.041994147463 0.19771835 0.00058804 0.1173768 0.052035349 4 -3716.4818903145 -0.077255209666 0.01891115 0.00020267 0.1327733 0.036062355 5 -3716.6315396126 -0.149649298099 0.04072979 0.00011354 0.0859323 0.020651211 6 -3716.6515199353 -0.019980322678 0.02714014 0.00011746 0.0618492 0.015905240 7 -3716.6751958672 -0.023675931943 0.01449433 0.00011620 0.0502295 0.013979286 8 -3716.6841388824 -0.008943015208 0.09563223 0.00052494 0.0458479 0.014780067 9 -3716.3931399099 0.290998972540 0.12191451 0.00084844 0.2593533 0.064159300 10 -3716.7219944150 -0.328854505089 0.03661415 0.00036929 0.0321102 0.016745022 11 -3716.7923621962 -0.070367781212 0.03135731 0.00029292 0.0357465 0.013105836 12 -3716.8515788800 -0.059216683816 0.04422719 0.00020319 0.0414652 0.012402947 13 -3716.8687986563 -0.017219776252 0.02010891 0.00018024 0.0413358 0.007852263 14 -3716.9025848062 -0.033786149953 0.04511863 0.00028609 0.0309952 0.006764483 15 -3716.9142343440 -0.011649537817 0.02002592 0.00010855 0.0699024 0.014734703 16 -3716.9348227894 -0.020588445356 0.02047544 0.00014678 0.0221631 0.005948051 17 -3716.9543114346 -0.019488645207 0.04181449 0.00016587 0.0108516 0.004470489 18 -3716.9645260018 -0.010214567172 0.01558398 0.00007148 0.0070162 0.003893602 19 -3716.9673309174 -0.002804915633 0.00940164 0.00005503 0.0108623 0.003361742 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 20 -3716.9557371826 0.011593734817 0.00270327 0.00000826 0.0077727 0.001654450 21 -3716.9562182074 -0.000481024858 0.00292438 0.00001204 0.0059953 0.001175886 22 -3716.9566639149 -0.000445707477 0.00538694 0.00002016 0.0077497 0.001042183 23 -3716.9572809620 -0.000617047133 0.00208247 0.00001962 0.0095487 0.001279555 24 -3716.9567024911 0.000578470951 0.00644305 0.00004207 0.0123110 0.002126507 25 -3716.9561116194 0.000590871684 0.02970477 0.00005880 0.0126671 0.001994905 26 -3716.9559514567 0.000160162714 0.01901774 0.00006418 0.0069646 0.003411257 27 -3716.9565529243 -0.000601467601 0.02203466 0.00005826 0.0097454 0.001634680 28 -3716.9575769206 -0.001023996263 0.02254375 0.00007954 0.0105460 0.001917164 29 -3716.9587860151 -0.001209094509 0.02093776 0.00004901 0.0063434 0.001266429 30 -3716.9596480222 -0.000862007161 0.01602251 0.00004412 0.0060115 0.001386519 31 -3716.9599356023 -0.000287580076 0.00736452 0.00004788 0.0027340 0.001658453 32 -3716.9604854978 -0.000549895472 0.00393510 0.00002344 0.0034612 0.001561116 33 -3716.9606057883 -0.000120290501 0.00234893 0.00001227 0.0040811 0.001200454 34 -3716.9608776870 -0.000271898760 0.00219910 0.00000914 0.0030150 0.000742070 35 -3716.9610172016 -0.000139514530 0.00065834 0.00000406 0.0029863 0.000625135 36 -3716.9609617686 0.000055432969 0.00233131 0.00001741 0.0028474 0.000656954 37 -3716.9609063576 0.000055410991 0.00225094 0.00001540 0.0025609 0.001088545 38 -3716.9610036430 -0.000097285375 0.00248888 0.00001777 0.0030760 0.000685644 39 -3716.9610326326 -0.000028989594 0.00284475 0.00001872 0.0045585 0.001216746 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 40 -3716.9609925340 0.000040098595 0.00062450 0.00000329 0.0030615 0.000652500 41 -3716.9610660470 -0.000073512987 0.00085479 0.00000497 0.0028779 0.000379862 42 -3716.9611318266 -0.000065779651 0.00138225 0.00000803 0.0030398 0.000372262 43 -3716.9612293306 -0.000097503951 0.00139362 0.00001008 0.0032984 0.000448099 44 -3716.9611093882 0.000119942347 0.00425292 0.00002447 0.0027715 0.000625179 45 -3716.9609420123 0.000167375882 0.00559518 0.00003125 0.0019793 0.000307577 46 -3716.9608008699 0.000141142403 0.00207129 0.00001313 0.0013629 0.000362438 47 -3716.9607841885 0.000016681409 0.00251051 0.00001492 0.0016833 0.000525368 48 -3716.9608153494 -0.000031160885 0.00167709 0.00001007 0.0006640 0.000178758 49 -3716.9607960041 0.000019345327 0.00110488 0.00000547 0.0021234 0.000528460 50 -3716.9608413699 -0.000045365808 0.00046114 0.00000314 0.0006511 0.000164863 51 -3716.9608475704 -0.000006200482 0.00027224 0.00000293 0.0004856 0.000159674 52 -3716.9608487875 -0.000001217157 0.00043784 0.00000365 0.0003366 0.000121968 53 -3716.9608562387 -0.000007451165 0.00022855 0.00000198 0.0003498 0.000101735 54 -3716.9608597963 -0.000003557603 0.00087137 0.00000658 0.0004106 0.000092871 *** 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 55 -3716.96087221 -0.0000124097 0.000302 0.000302 0.000454 0.000003 *** Restarting incremental Fock matrix formation *** 56 -3716.97485918 -0.0139869757 0.000693 0.004954 0.001594 0.000025 57 -3716.97481205 0.0000471271 0.002900 0.003956 0.001103 0.000009 58 -3716.97487231 -0.0000602595 0.000368 0.006953 0.000971 0.000010 59 -3716.97485715 0.0000151644 0.000730 0.006919 0.001074 0.000008 60 -3716.97490535 -0.0000482029 0.000542 0.039471 0.005850 0.000035 61 -3716.97503208 -0.0001267264 0.001409 0.375089 0.048149 0.000332 62 -3716.96685629 0.0081757928 0.036700 0.369586 0.047116 0.000322 63 -3716.97494302 -0.0080867372 0.001852 0.030701 0.004693 0.000028 64 -3716.97478066 0.0001623636 0.002498 0.056941 0.008682 0.000050 65 -3716.97505072 -0.0002700599 0.002655 0.095082 0.013944 0.000080 66 -3716.97551977 -0.0004690529 0.005449 0.154312 0.023100 0.000130 67 -3716.97479206 0.0007277106 0.002674 0.275617 0.040159 0.000251 68 -3716.96984071 0.0049513552 0.013864 0.364818 0.053260 0.000310 69 -3716.97476224 -0.0049215327 0.002875 0.036353 0.005211 0.000030 70 -3716.97489408 -0.0001318442 0.003795 0.109038 0.014163 0.000085 71 -3716.97558355 -0.0006894632 0.004215 0.321720 0.056887 0.000276 72 -3716.93792918 0.0376543689 0.065403 0.241290 0.029191 0.000244 73 -3716.97780768 -0.0398784991 0.016538 0.221685 0.062632 0.000182 74 -3716.97999196 -0.0021842857 0.013448 0.481971 0.110569 0.000391 75 -3716.97392440 0.0060675672 0.031119 0.460553 0.105185 0.000367 *** Restarting incremental Fock matrix formation *** 76 -3716.97870502 -0.0047806246 0.020041 0.062052 0.017477 0.000058 77 -3716.97702189 0.0016831306 0.019371 0.144628 0.041272 0.000130 78 -3716.98027605 -0.0032541578 0.016885 0.032284 0.008018 0.000033 79 -3716.98136113 -0.0010850801 0.014988 0.031262 0.006518 0.000044 80 -3716.98458375 -0.0032226266 0.012252 0.418391 0.122237 0.000378 ****Warning: large step in SOSCF, scaling down*** 81 -3717.00501177 -0.0204280195 0.017199 47.158787 4.228516 0.016891 [file orca_scf/scf2.cpp, line 1476, Process 3]: [file orca_scf/scf2.cpp, line 1476, Process 1]: ************************************************************ * SERIOUS PROBLEM IN SOSCF * * ------------------------ * * HUGE, UNRELIABLE STEP WAS ABOUT TO BE TAKEN * * ABORTING THE RUN * ************************************************************ [file orca_scf/scf2.cpp, line 1476, Process 0]: [file orca_scf/scf2.cpp, line 1476, Process 2]: [file orca_scf/scf2.cpp, line 1476, Process 4]: [file orca_scf/scf2.cpp, line 1476, Process 5]: [file orca_scf/scf2.cpp, line 1476, Process 6]: [file orca_scf/scf2.cpp, line 1476, Process 7]: [file orca_scf/scf2.cpp, line 1476, Process 8]: [file orca_scf/scf2.cpp, line 1476, Process 9]: [file orca_scf/scf2.cpp, line 1476, Process 10]: [file orca_scf/scf2.cpp, line 1476, Process 11]: [file orca_scf/scf2.cpp, line 1476, Process 12]: [file orca_scf/scf2.cpp, line 1476, Process 13]: [file orca_scf/scf2.cpp, line 1476, Process 14]: [file orca_scf/scf2.cpp, line 1476, Process 15]: ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- ORCA finished by error termination in SCF Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_scf_mpi 010_Freq_OH.gbw b 010_Freq_OH [file orca_tools/qcmsg.cpp, line 458]: .... aborting the run ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 010_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMP)]+H Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS TightSCF Pal16 KeepDens | 3> | 4> %MOInp "010_Opt_OH.gbw" | 5> | 6> %MaxCore 14000 | 7> | 8> %SCF | 9> MaxIter 500 | 10> end | 11> | 12> #Messed up in the SCF of all things; giving starting MOs and turning off SOSCF | 13> * xyz 0 6 | 14> Fe 0.00486712139883 -0.00241935641169 -0.12338622535559 newGTO "def2-TZVPP" end | 15> O -0.00524345925423 -0.02823283357173 1.71372882063891 newGTO "def2-TZVP" end | 16> H 0.19986025257045 0.8054358120882 2.14970219338117 newGTO "def2-TZVP" end | 17> N 2.02976930960602 0.00166761999988 -0.61748270113995 newGTO "def2-TZVP" end | 18> N 0.00397570884591 2.02185774162758 -0.59417013440211 newGTO "def2-TZVP" end | 19> N -2.01581079394375 0.00737043773809 -0.63812366920073 newGTO "def2-TZVP" end | 20> N 0.01048009912158 -2.01617237738191 -0.6287993915346 newGTO "def2-TZVP" end | 21> C 2.8477869622535 -1.08619940180804 -0.48058143716342 | 22> C 2.84199115592707 1.08883321649924 -0.78388504900855 | 23> C 2.43171831990441 -2.41943582626947 -0.35349577552852 | 24> C 1.09827598740004 -2.83446058946491 -0.48990290517451 | 25> C -1.07529233528412 -2.82841421125496 -0.81067892962115 | 26> C -2.40926343773531 -2.41286727378761 -0.93046887493155 | 27> C -2.82622902359742 -1.07889328868675 -0.8191018233799 | 28> C -2.83552759333487 1.09288177350841 -0.4976775164733 | 29> C -2.42139284955528 2.42475478048181 -0.34824306751306 | 30> C -1.08635026651886 2.84006847245207 -0.46013859947675 | 31> C 1.09104212366163 2.83685697661449 -0.76550011802241 | 32> C 2.42515280747904 2.42355696651616 -0.88945546694177 | 33> C 4.21667097697115 0.67247395303446 -0.7674397455986 | 34> C 4.22078465715807 -0.67222262924258 -0.55332092113449 | 35> C 0.6858610432764 -4.20633483451592 -0.57508856305933 | 36> C -0.65789796260327 -4.2017589024107 -0.79833702621529 | 37> C -4.20132990600944 -0.66336635686673 -0.81035409549515 | 38> C -4.20786243662233 0.67973078739929 -0.58761015456708 | 39> C -0.67261762284997 4.21202664757686 -0.52891144085553 | 40> C 0.67251003200645 4.20943891954274 -0.74405047897391 | 41> H 5.07267347838567 1.3332737972565 -0.89236657277564 | 42> H 5.08066551341246 -1.33518942663792 -0.47203533145026 | 43> H 1.34862067883273 -5.06653569881115 -0.49584615892726 | 44> H -1.31664514920881 -5.05752716873585 -0.93469805651511 | 45> H -5.05585812815099 -1.32341632869615 -0.94789180343045 | 46> H -5.06873457187774 1.34182717492642 -0.50976991148415 | 47> H -1.33603368858714 5.07147305747442 -0.44701971230148 | 48> H 1.33155782487208 5.06672544503295 -0.86937585218778 | 49> C 3.46710134684019 3.47038312969451 -1.11428116192046 | 50> C 4.09724506318497 4.09718809928066 -0.02337607613131 | 51> C 5.06986481789283 5.07211695613795 -0.27023528248712 | 52> C 5.43630020012009 5.44483804139186 -1.56271023685852 | 53> C 4.79642943070228 4.80789914415605 -2.62791017457962 | 54> C 3.82089151844134 3.83058332666114 -2.43093253723919 | 55> C -3.46376113546373 3.46084780629468 -0.08224309208597 | 56> C -3.79704687955156 3.76549588312997 1.25414973838701 | 57> C -4.11551284368513 4.12719025367474 -1.13572426313572 | 58> C -5.08946867741669 5.08504991564152 -0.83241234507887 | 59> C -5.4367699305415 5.40237787998904 0.47999193683457 | 60> C -4.77461789830074 4.7275164255369 1.50763772764208 | 61> C -3.45694553682796 -3.45817013542412 -1.13135003095992 | 62> C -3.84433711244385 -3.82771580369522 -2.43305545558528 | 63> C -4.83388991786518 -4.8014877547629 -2.59573082385113 | 64> C -5.45075175175566 -5.4201971652507 -1.5095173900592 | 65> C -5.04457032553553 -5.0415649644469 -0.2284997237327 | 66> C -4.0625030057756 -4.07286123101634 -0.01655414041149 | 67> C 3.46752450725618 -3.45956780023863 -0.07907158245219 | 68> C 4.13942413219412 -4.11641783543514 -1.12562914603537 | 69> C 5.09856249732997 -5.08580847134017 -0.81203368803502 | 70> C 5.41172256844173 -5.42330185378886 0.50396088425612 | 71> C 4.73019510827843 -4.75712892021781 1.52455372249659 | 72> C 3.76649314138199 -3.78398087904997 1.26076034454881 | 73> C 3.06642729841404 -3.10418650556272 2.39815437853499 | 74> C 6.44535160172918 -6.45769803311589 0.83100208393207 | 75> H 4.95537230773445 -5.00453974832041 2.5677818101576 | 76> C 3.84480877160221 -3.79730085386785 -2.55991500285903 | 77> H 5.61779552118686 -5.59492335080982 -1.63062232816795 | 78> C -3.21816500640112 -3.19915792580772 -3.64114687419227 | 79> H -5.13219971776557 -5.08354600730365 -3.61089370326842 | 80> C -6.52876064491064 -6.44183094016503 -1.69901304954788 | 81> H -5.51151727816659 -5.51667916107073 0.64045704685576 | 82> C -3.67003768580048 -3.70291248698376 1.38226789036134 | 83> C -3.78590481474929 3.82840576516983 -2.56686395381894 | 84> H -5.59440584270513 5.59969051260355 -1.65647262907092 | 85> C -6.47836071773292 6.43225253727262 0.79600470922366 | 86> H -5.02907883239899 4.9565302287851 2.54829910440048 | 87> C -3.12143191794513 3.07451380405617 2.39974532448449 | 88> C 3.16983805511571 3.18384483834847 -3.61579467180817 | 89> C 6.47400470079422 6.4949774772276 -1.81848912101735 | 90> H 5.06627937896408 5.08100704958416 -3.65382287663032 | 91> C 3.74484271766229 3.73719631611465 1.38869170230164 | 92> H 5.55784971026238 5.55575175702578 0.5823082407866 | 93> H -6.58654494343453 -6.78478405602207 -2.74429631923012 | 94> H -7.51758192905591 -6.02773747401168 -1.42750293776396 | 95> H -6.36651706575955 -7.32375046722644 -1.05605777906474 | 96> H -3.37827576912818 -2.10641100830042 -3.65907556589272 | 97> H -3.64172233738003 -3.61868556256583 -4.56694768540454 | 98> H -2.12581384592227 -3.36103846704075 -3.66285025793541 | 99> H -4.24416122676178 -4.28426020702283 2.11982487544836 |100> H -3.84599425331575 -2.63146134287368 1.58217650060874 |101> H -2.59693308214956 -3.88713514251408 1.56456221519522 |102> H -6.95103009290575 6.8299567435732 -0.11609459042169 |103> H -6.04173499870141 7.28386885519707 1.3484468151791 |104> H -7.27342627932292 6.01250765063574 1.4376940563629 |105> H -3.97595157286935 2.76982511362177 -2.81580647503142 |106> H -2.72109625316958 4.0190904675954 -2.7869317863293 |107> H -4.38778643505708 4.44825313962497 -3.24893179495027 |108> H -3.2691737365548 1.98075981192434 2.35901804884677 |109> H -3.51288090158319 3.43579392720675 3.36353684169926 |110> H -2.03013488072491 3.24547902431037 2.38929623949004 |111> H 6.93838394559097 6.84824828040119 -0.88407837396676 |112> H 6.03557286335001 7.37138139433977 -2.32915182220781 |113> H 7.27492600266313 6.11345018716684 -2.47608647659624 |114> H 2.07657264964188 3.3412579772003 -3.61369542292082 |115> H 3.33406083668781 2.09158597074435 -3.62275802630627 |116> H 3.57007708873464 3.5932928063626 -4.55635286027843 |117> H 2.6769722915766 3.92165638322187 1.59981142258353 |118> H 4.33764037091964 4.32449110976991 2.10652741691662 |119> H 3.92748510949714 2.66760060857967 1.5923264380691 |120> H 1.97502113028181 -3.26870815565839 2.35919814443139 |121> H 3.21828170182193 -2.0106413370299 2.37279717905212 |122> H 3.43371954570271 -3.47825465861526 3.36662034896783 |123> H 4.04314074660649 -2.73581691023594 -2.78921824095829 |124> H 2.7853479594069 -3.98220265930145 -2.80876327606518 |125> H 4.4617572936387 -4.40906038737669 -3.23582695727223 |126> H 6.83407318033993 -6.94903149894365 -0.07509719678579 |127> H 6.03338868882626 -7.23891154294485 1.49421485638653 |128> H 7.30261049380291 -6.0086368082723 1.36458658046984 |129> * |130> |131> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.004867 -0.002419 -0.123386 O -0.005243 -0.028233 1.713729 H 0.199860 0.805436 2.149702 N 2.029769 0.001668 -0.617483 N 0.003976 2.021858 -0.594170 N -2.015811 0.007370 -0.638124 N 0.010480 -2.016172 -0.628799 C 2.847787 -1.086199 -0.480581 C 2.841991 1.088833 -0.783885 C 2.431718 -2.419436 -0.353496 C 1.098276 -2.834461 -0.489903 C -1.075292 -2.828414 -0.810679 C -2.409263 -2.412867 -0.930469 C -2.826229 -1.078893 -0.819102 C -2.835528 1.092882 -0.497678 C -2.421393 2.424755 -0.348243 C -1.086350 2.840068 -0.460139 C 1.091042 2.836857 -0.765500 C 2.425153 2.423557 -0.889455 C 4.216671 0.672474 -0.767440 C 4.220785 -0.672223 -0.553321 C 0.685861 -4.206335 -0.575089 C -0.657898 -4.201759 -0.798337 C -4.201330 -0.663366 -0.810354 C -4.207862 0.679731 -0.587610 C -0.672618 4.212027 -0.528911 C 0.672510 4.209439 -0.744050 H 5.072673 1.333274 -0.892367 H 5.080666 -1.335189 -0.472035 H 1.348621 -5.066536 -0.495846 H -1.316645 -5.057527 -0.934698 H -5.055858 -1.323416 -0.947892 H -5.068735 1.341827 -0.509770 H -1.336034 5.071473 -0.447020 H 1.331558 5.066725 -0.869376 C 3.467101 3.470383 -1.114281 C 4.097245 4.097188 -0.023376 C 5.069865 5.072117 -0.270235 C 5.436300 5.444838 -1.562710 C 4.796429 4.807899 -2.627910 C 3.820892 3.830583 -2.430933 C -3.463761 3.460848 -0.082243 C -3.797047 3.765496 1.254150 C -4.115513 4.127190 -1.135724 C -5.089469 5.085050 -0.832412 C -5.436770 5.402378 0.479992 C -4.774618 4.727516 1.507638 C -3.456946 -3.458170 -1.131350 C -3.844337 -3.827716 -2.433055 C -4.833890 -4.801488 -2.595731 C -5.450752 -5.420197 -1.509517 C -5.044570 -5.041565 -0.228500 C -4.062503 -4.072861 -0.016554 C 3.467525 -3.459568 -0.079072 C 4.139424 -4.116418 -1.125629 C 5.098562 -5.085808 -0.812034 C 5.411723 -5.423302 0.503961 C 4.730195 -4.757129 1.524554 C 3.766493 -3.783981 1.260760 C 3.066427 -3.104187 2.398154 C 6.445352 -6.457698 0.831002 H 4.955372 -5.004540 2.567782 C 3.844809 -3.797301 -2.559915 H 5.617796 -5.594923 -1.630622 C -3.218165 -3.199158 -3.641147 H -5.132200 -5.083546 -3.610894 C -6.528761 -6.441831 -1.699013 H -5.511517 -5.516679 0.640457 C -3.670038 -3.702912 1.382268 C -3.785905 3.828406 -2.566864 H -5.594406 5.599691 -1.656473 C -6.478361 6.432253 0.796005 H -5.029079 4.956530 2.548299 C -3.121432 3.074514 2.399745 C 3.169838 3.183845 -3.615795 C 6.474005 6.494977 -1.818489 H 5.066279 5.081007 -3.653823 C 3.744843 3.737196 1.388692 H 5.557850 5.555752 0.582308 H -6.586545 -6.784784 -2.744296 H -7.517582 -6.027737 -1.427503 H -6.366517 -7.323750 -1.056058 H -3.378276 -2.106411 -3.659076 H -3.641722 -3.618686 -4.566948 H -2.125814 -3.361038 -3.662850 H -4.244161 -4.284260 2.119825 H -3.845994 -2.631461 1.582177 H -2.596933 -3.887135 1.564562 H -6.951030 6.829957 -0.116095 H -6.041735 7.283869 1.348447 H -7.273426 6.012508 1.437694 H -3.975952 2.769825 -2.815806 H -2.721096 4.019090 -2.786932 H -4.387786 4.448253 -3.248932 H -3.269174 1.980760 2.359018 H -3.512881 3.435794 3.363537 H -2.030135 3.245479 2.389296 H 6.938384 6.848248 -0.884078 H 6.035573 7.371381 -2.329152 H 7.274926 6.113450 -2.476086 H 2.076573 3.341258 -3.613695 H 3.334061 2.091586 -3.622758 H 3.570077 3.593293 -4.556353 H 2.676972 3.921656 1.599811 H 4.337640 4.324491 2.106527 H 3.927485 2.667601 1.592326 H 1.975021 -3.268708 2.359198 H 3.218282 -2.010641 2.372797 H 3.433720 -3.478255 3.366620 H 4.043141 -2.735817 -2.789218 H 2.785348 -3.982203 -2.808763 H 4.461757 -4.409060 -3.235827 H 6.834073 -6.949031 -0.075097 H 6.033389 -7.238912 1.494215 H 7.302610 -6.008637 1.364587 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.009198 -0.004572 -0.233166 1 O 8.0000 0 15.999 -0.009909 -0.053352 3.238478 2 H 1.0000 0 1.008 0.377681 1.522053 4.062348 3 N 7.0000 0 14.007 3.835708 0.003151 -1.166873 4 N 7.0000 0 14.007 0.007513 3.820757 -1.122819 5 N 7.0000 0 14.007 -3.809330 0.013928 -1.205879 6 N 7.0000 0 14.007 0.019805 -3.810014 -1.188259 7 C 6.0000 0 12.011 5.381537 -2.052619 -0.908167 8 C 6.0000 0 12.011 5.370585 2.057597 -1.481328 9 C 6.0000 0 12.011 4.595282 -4.572071 -0.668010 10 C 6.0000 0 12.011 2.075441 -5.356354 -0.925782 11 C 6.0000 0 12.011 -2.032008 -5.344928 -1.531961 12 C 6.0000 0 12.011 -4.552848 -4.559658 -1.758331 13 C 6.0000 0 12.011 -5.340799 -2.038813 -1.547878 14 C 6.0000 0 12.011 -5.358371 2.065247 -0.940474 15 C 6.0000 0 12.011 -4.575769 4.582122 -0.658084 16 C 6.0000 0 12.011 -2.052904 5.366952 -0.869536 17 C 6.0000 0 12.011 2.061771 5.360883 -1.446586 18 C 6.0000 0 12.011 4.582875 4.579859 -1.680827 19 C 6.0000 0 12.011 7.968353 1.270792 -1.450251 20 C 6.0000 0 12.011 7.976127 -1.270317 -1.045625 21 C 6.0000 0 12.011 1.296090 -7.948821 -1.086760 22 C 6.0000 0 12.011 -1.243247 -7.940174 -1.508638 23 C 6.0000 0 12.011 -7.939363 -1.253581 -1.531347 24 C 6.0000 0 12.011 -7.951708 1.284505 -1.110422 25 C 6.0000 0 12.011 -1.271063 7.959577 -0.999498 26 C 6.0000 0 12.011 1.270860 7.954687 -1.406052 27 H 1.0000 0 1.008 9.585964 2.519522 -1.686328 28 H 1.0000 0 1.008 9.601066 -2.523142 -0.892018 29 H 1.0000 0 1.008 2.548524 -9.574365 -0.937013 30 H 1.0000 0 1.008 -2.488099 -9.557341 -1.766323 31 H 1.0000 0 1.008 -9.554187 -2.500894 -1.791256 32 H 1.0000 0 1.008 -9.578520 2.535686 -0.963326 33 H 1.0000 0 1.008 -2.524738 9.583695 -0.844745 34 H 1.0000 0 1.008 2.516280 9.574723 -1.642882 35 C 6.0000 0 12.011 6.551872 6.558074 -2.105686 36 C 6.0000 0 12.011 7.742671 7.742563 -0.044174 37 C 6.0000 0 12.011 9.580656 9.584912 -0.510671 38 C 6.0000 0 12.011 10.273119 10.289253 -2.953094 39 C 6.0000 0 12.011 9.063938 9.085613 -4.966031 40 C 6.0000 0 12.011 7.220439 7.238753 -4.593797 41 C 6.0000 0 12.011 -6.545560 6.540055 -0.155417 42 C 6.0000 0 12.011 -7.175379 7.115756 2.370000 43 C 6.0000 0 12.011 -7.777192 7.799259 -2.146208 44 C 6.0000 0 12.011 -9.617702 9.609352 -1.573031 45 C 6.0000 0 12.011 -10.274006 10.209015 0.907053 46 C 6.0000 0 12.011 -9.022720 8.933711 2.849022 47 C 6.0000 0 12.011 -6.532680 -6.534994 -2.137942 48 C 6.0000 0 12.011 -7.264744 -7.233335 -4.597808 49 C 6.0000 0 12.011 -9.134728 -9.073497 -4.905220 50 C 6.0000 0 12.011 -10.300428 -10.242688 -2.852574 51 C 6.0000 0 12.011 -9.532856 -9.527177 -0.431802 52 C 6.0000 0 12.011 -7.677018 -7.696592 -0.031283 53 C 6.0000 0 12.011 6.552672 -6.537636 -0.149424 54 C 6.0000 0 12.011 7.822378 -7.778902 -2.127131 55 C 6.0000 0 12.011 9.634887 -9.610785 -1.534521 56 C 6.0000 0 12.011 10.226674 -10.248555 0.952348 57 C 6.0000 0 12.011 8.938773 -8.989671 2.880989 58 C 6.0000 0 12.011 7.117641 -7.150688 2.382492 59 C 6.0000 0 12.011 5.794708 -5.866062 4.531855 60 C 6.0000 0 12.011 12.179949 -12.203281 1.570366 61 H 1.0000 0 1.008 9.364297 -9.457210 4.852404 62 C 6.0000 0 12.011 7.265636 -7.175859 -4.837538 63 H 1.0000 0 1.008 10.616095 -10.572873 -3.081430 64 C 6.0000 0 12.011 -6.081451 -6.045532 -6.880770 65 H 1.0000 0 1.008 -9.698452 -9.606510 -6.823600 66 C 6.0000 0 12.011 -12.337570 -12.173296 -3.210669 67 H 1.0000 0 1.008 -10.415258 -10.425013 1.210288 68 C 6.0000 0 12.011 -6.935366 -6.997490 2.612108 69 C 6.0000 0 12.011 -7.154323 7.234638 -4.850670 70 H 1.0000 0 1.008 -10.571895 10.581882 -3.130280 71 C 6.0000 0 12.011 -12.242328 12.155196 1.504231 72 H 1.0000 0 1.008 -9.503582 9.366485 4.815587 73 C 6.0000 0 12.011 -5.898651 5.809989 4.534861 74 C 6.0000 0 12.011 5.990126 6.016595 -6.832862 75 C 6.0000 0 12.011 12.234096 12.273729 -3.436446 76 H 1.0000 0 1.008 9.573881 9.601712 -6.904725 77 C 6.0000 0 12.011 7.076727 7.062278 2.624247 78 H 1.0000 0 1.008 10.502814 10.498849 1.100403 79 H 1.0000 0 1.008 -12.446766 -12.821384 -5.185968 80 H 1.0000 0 1.008 -14.206171 -11.390773 -2.697590 81 H 1.0000 0 1.008 -12.030974 -13.839883 -1.995660 82 H 1.0000 0 1.008 -6.384016 -3.980540 -6.914651 83 H 1.0000 0 1.008 -6.881858 -6.838325 -8.630280 84 H 1.0000 0 1.008 -4.017206 -6.351442 -6.921784 85 H 1.0000 0 1.008 -8.020302 -8.096078 4.005888 86 H 1.0000 0 1.008 -7.267876 -4.972741 2.989880 87 H 1.0000 0 1.008 -4.907492 -7.345621 2.956594 88 H 1.0000 0 1.008 -13.135543 12.906748 -0.219387 89 H 1.0000 0 1.008 -11.417225 13.764517 2.548195 90 H 1.0000 0 1.008 -13.744784 11.361993 2.716848 91 H 1.0000 0 1.008 -7.513460 5.234211 -5.321103 92 H 1.0000 0 1.008 -5.142127 7.594980 -5.266538 93 H 1.0000 0 1.008 -8.291715 8.405980 -6.139591 94 H 1.0000 0 1.008 -6.177843 3.743094 4.457898 95 H 1.0000 0 1.008 -6.638383 6.492710 6.356163 96 H 1.0000 0 1.008 -3.836399 6.133067 4.515116 97 H 1.0000 0 1.008 13.111645 12.941314 -1.670666 98 H 1.0000 0 1.008 11.405580 13.929892 -4.401459 99 H 1.0000 0 1.008 13.747618 11.552747 -4.679125 100 H 1.0000 0 1.008 3.924154 6.314063 -6.828895 101 H 1.0000 0 1.008 6.300462 3.952525 -6.846021 102 H 1.0000 0 1.008 6.746468 6.790339 -8.610259 103 H 1.0000 0 1.008 5.058744 7.410857 3.023205 104 H 1.0000 0 1.008 8.196952 8.172104 3.980760 105 H 1.0000 0 1.008 7.421871 5.041035 3.009061 106 H 1.0000 0 1.008 3.732249 -6.176963 4.458238 107 H 1.0000 0 1.008 6.081671 -3.799561 4.483937 108 H 1.0000 0 1.008 6.488790 -6.572949 6.361990 109 H 1.0000 0 1.008 7.640429 -5.169945 -5.270859 110 H 1.0000 0 1.008 5.263545 -7.525272 -5.307793 111 H 1.0000 0 1.008 8.431499 -8.331917 -6.114827 112 H 1.0000 0 1.008 12.914527 -13.131766 -0.141913 113 H 1.0000 0 1.008 11.401452 -13.679560 2.823657 114 H 1.0000 0 1.008 13.799934 -11.354678 2.578695 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.837324209731 0.00000000 0.00000000 H 2 1 0 0.962883027735 116.06505215 0.00000000 N 1 2 3 2.084316891110 104.02829131 76.20486209 N 1 2 3 2.078301242188 103.89713843 346.02063105 N 1 2 3 2.085231333382 103.97830129 256.19635909 N 1 2 3 2.076216559883 103.28472268 166.03924454 C 4 1 2 1.367972767733 123.75546359 72.49394925 C 4 1 2 1.367231912745 127.41179038 270.82785506 C 8 4 1 1.402420494734 125.99189630 18.45432109 C 7 1 2 1.368279111334 123.88224680 286.80770425 C 7 1 2 1.368107723238 127.30460551 88.59021770 C 12 7 1 1.402322284787 126.18365520 12.41879711 C 6 1 2 1.367296486718 127.10735954 272.05929351 C 6 1 2 1.367477829109 124.00423786 73.39197595 C 15 6 1 1.402755840211 125.99135432 18.36542727 C 5 1 2 1.369760557523 124.05490488 286.49296639 C 5 1 2 1.369412686715 127.42157847 89.39625047 C 18 5 1 1.402153038562 126.22321074 12.04698561 C 9 4 1 1.436443557771 109.67267916 164.84433288 C 20 9 4 1.361643379062 106.91413774 358.40490420 C 11 7 1 1.435054572718 109.70707006 164.43416175 C 22 11 7 1.362185406374 106.85891292 1.40149504 C 14 6 1 1.436538057491 109.67949892 164.69241355 C 24 14 6 1.361457849554 106.91448715 358.46845148 C 17 5 1 1.434633625160 109.69387737 165.00460287 C 26 17 5 1.362226086198 106.88929871 1.70278567 H 20 9 4 1.088578627707 125.11879195 179.13133010 H 21 20 9 1.088819272649 127.98340881 180.45191729 H 22 11 7 1.088795306782 125.17042157 180.10259633 H 23 22 11 1.088522628196 127.94312898 178.91333065 H 24 14 6 1.088485676917 125.12164544 179.07171935 H 25 24 14 1.088821180488 127.97916083 180.36950443 H 26 17 5 1.088795326482 125.13787708 180.26729465 H 27 26 17 1.088572748712 127.91639469 178.79489646 C 19 18 5 1.494004139122 118.05670905 178.08622652 C 36 19 18 1.407138756252 120.51538739 89.05220215 C 37 36 19 1.399076456432 119.00793264 179.91956430 C 38 37 36 1.394161900361 122.18063773 0.02674615 C 39 38 37 1.396344036292 117.69835783 359.96424478 C 40 39 38 1.394855051608 122.16546067 0.04714404 C 16 15 6 1.493578383793 118.13670655 185.52781521 C 42 16 15 1.410615339230 118.90994579 90.61226755 C 42 16 15 1.406632547649 121.23829613 270.86312545 C 44 42 16 1.399315267450 118.97487195 179.68853756 C 45 44 42 1.394173660834 122.22420826 0.00000000 C 43 42 16 1.394770512094 119.12634319 180.31860297 C 13 12 7 1.493535768622 118.12396838 179.73274598 C 48 13 12 1.407506037747 120.08054308 267.99104278 C 49 48 13 1.397823251647 119.03719690 180.46094418 C 50 49 48 1.393979727430 122.12600637 0.00000000 C 51 50 49 1.396191948098 117.76427261 359.69862536 C 52 51 50 1.395623184815 122.15989882 0.40459217 C 10 8 4 1.493344440769 118.23071063 185.90953353 C 54 10 8 1.406479224384 121.32527918 270.84523740 C 55 54 10 1.399287933105 118.96187117 180.17797506 C 56 55 54 1.394206845355 122.22187001 0.00000000 C 57 56 55 1.396379532164 117.69549674 0.03718937 C 58 57 56 1.394749273984 122.13115909 359.96093911 C 59 58 57 1.498625291146 119.71727685 179.91076015 C 57 56 55 1.498439314936 121.87412687 180.32050712 H 58 57 56 1.095555444467 119.20408048 179.87181485 C 55 54 10 1.498602608334 121.25167393 0.11052700 H 56 55 54 1.094937557724 118.66059694 179.92915105 C 49 48 13 1.498886716184 121.35402162 0.46044857 H 50 49 48 1.095034824236 118.69719815 179.89851583 C 51 50 49 1.497246589154 121.52321923 178.75102088 H 52 51 50 1.094924118629 119.10504347 180.26102729 C 53 52 51 1.499197843638 119.81407655 179.77860804 C 44 42 16 1.498690907946 121.25424692 359.73429973 H 45 44 42 1.094939193099 118.65784297 180.07457823 C 46 45 44 1.498471638033 121.87784547 179.82945646 H 47 43 42 1.095524436120 118.66071193 179.86427770 C 43 42 16 1.498766511780 121.20261764 0.27232948 C 41 40 39 1.498679272663 119.63933919 179.96937568 C 39 38 37 1.498347857808 121.84744576 179.68170360 H 40 39 38 1.095401202671 119.19875033 180.07114689 C 37 36 19 1.499238776168 121.19600637 359.97135548 H 38 37 36 1.094925721173 118.70119296 180.07312363 H 67 51 50 1.101622884071 111.73291937 12.98877377 H 67 51 50 1.105874618341 110.92894182 252.90629590 H 67 51 50 1.103402243531 111.45444152 134.13918999 H 65 49 48 1.104559966706 111.55483964 299.90650782 H 65 49 48 1.101140950411 110.92764610 179.57183212 H 65 49 48 1.104494184817 111.56403655 59.18908154 H 69 53 52 1.100714912287 110.99789954 0.14970828 H 69 53 52 1.104052408320 111.51233240 239.75089746 H 69 53 52 1.103957742875 111.55293664 120.58581718 H 72 46 45 1.101594347457 111.82462671 3.67303241 H 72 46 45 1.105026991484 111.12782674 243.19163098 H 72 46 45 1.104572421943 111.20297300 124.52273152 H 70 44 42 1.103939828510 111.63237200 60.03881583 H 70 44 42 1.103905693190 111.59677540 300.78050079 H 70 44 42 1.100767365245 111.05005809 180.40199932 H 74 43 42 1.104438387259 111.59761768 300.85701041 H 74 43 42 1.101203760814 110.94575696 180.31950718 H 74 43 42 1.104657192689 111.51504017 59.91047302 H 76 39 38 1.101622343445 111.83308022 4.53533406 H 76 39 38 1.105026106661 111.09810036 244.09519951 H 76 39 38 1.104297191390 111.21153568 125.45938686 H 75 41 40 1.104541782793 111.52948646 239.43253378 H 75 41 40 1.104557397401 111.53872523 120.17957715 H 75 41 40 1.101130613706 110.91282681 359.80763533 H 78 37 36 1.104058105155 111.55139935 300.24477085 H 78 37 36 1.100732640353 111.07095284 179.85015367 H 78 37 36 1.104020075218 111.55950423 59.41317037 H 60 59 58 1.104424006151 111.54852556 240.03465920 H 60 59 58 1.104329562686 111.56274240 121.17030128 H 60 59 58 1.101252429706 110.95060174 0.57168113 H 63 55 54 1.103931025880 111.60685408 59.80832081 H 63 55 54 1.103889194307 111.63958275 300.54409658 H 63 55 54 1.100787071054 111.04787467 180.15539580 H 61 57 56 1.101602898888 111.82558113 355.11991504 H 61 57 56 1.104472349628 111.22533365 234.19973263 H 61 57 56 1.105106875665 111.09825885 115.53640216 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.472039575615 0.00000000 0.00000000 H 2 1 0 1.819585221421 116.06505215 0.00000000 N 1 2 3 3.938788100503 104.02829131 76.20486209 N 1 2 3 3.927420171523 103.89713843 346.02063105 N 1 2 3 3.940516145964 103.97830129 256.19635909 N 1 2 3 3.923480692891 103.28472268 166.03924454 C 4 1 2 2.585093889677 123.75546359 72.49394925 C 4 1 2 2.583693876646 127.41179038 270.82785506 C 8 4 1 2.650190659646 125.99189630 18.45432109 C 7 1 2 2.585672795186 123.88224680 286.80770425 C 7 1 2 2.585348918622 127.30460551 88.59021770 C 12 7 1 2.650005069743 126.18365520 12.41879711 C 6 1 2 2.583815903770 127.10735954 272.05929351 C 6 1 2 2.584158591226 124.00423786 73.39197595 C 15 6 1 2.650824370757 125.99135432 18.36542727 C 5 1 2 2.588472322766 124.05490488 286.49296639 C 5 1 2 2.587814942209 127.42157847 89.39625047 C 18 5 1 2.649685240728 126.22321074 12.04698561 C 9 4 1 2.714484931023 109.67267916 164.84433288 C 20 9 4 2.573133078493 106.91413774 358.40490420 C 11 7 1 2.711860129669 109.70707006 164.43416175 C 22 11 7 2.574157361671 106.85891292 1.40149504 C 14 6 1 2.714663509614 109.67949892 164.69241355 C 24 14 6 2.572782478534 106.91448715 358.46845148 C 17 5 1 2.711064654067 109.69387737 165.00460287 C 26 17 5 2.574234235398 106.88929871 1.70278567 H 20 9 4 2.057115481606 125.11879195 179.13133010 H 21 20 9 2.057570234642 127.98340881 180.45191729 H 22 11 7 2.057524945716 125.17042157 180.10259633 H 23 22 11 2.057009657866 127.94312898 178.91333065 H 24 14 6 2.056939830068 125.12164544 179.07171935 H 25 24 14 2.057573839935 127.97916083 180.36950443 H 26 17 5 2.057524982945 125.13787708 180.26729465 H 27 26 17 2.057104371916 127.91639469 178.79489646 C 19 18 5 2.823258665886 118.05670905 178.08622652 C 36 19 18 2.659106881743 120.51538739 89.05220215 C 37 36 19 2.643871343074 119.00793264 179.91956430 C 38 37 36 2.634584178030 122.18063773 0.02674615 C 39 38 37 2.638707817326 117.69835783 359.96424478 C 40 39 38 2.635894044056 122.16546067 0.04714404 C 16 15 6 2.822454104913 118.13670655 185.52781521 C 42 16 15 2.665676671453 118.90994579 90.61226755 C 42 16 15 2.658150286117 121.23829613 270.86312545 C 44 42 16 2.644322630495 118.97487195 179.68853756 C 45 44 42 2.634606402103 122.22420826 0.00000000 C 43 42 16 2.635734287527 119.12634319 180.31860297 C 13 12 7 2.822373573910 118.12396838 179.73274598 C 48 13 12 2.659800943183 120.08054308 267.99104278 C 49 48 13 2.641503129239 119.03719690 180.46094418 C 50 49 48 2.634239921082 122.12600637 0.00000000 C 51 50 49 2.638420412290 117.76427261 359.69862536 C 52 51 50 2.637345605451 122.15989882 0.40459217 C 10 8 4 2.822012016667 118.23071063 185.90953353 C 54 10 8 2.657860547135 121.32527918 270.84523740 C 55 54 10 2.644270976070 118.96187117 180.17797506 C 56 55 54 2.634669111760 122.22187001 0.00000000 C 57 56 55 2.638774894803 117.69549674 0.03718937 C 58 57 56 2.635694153315 122.13115909 359.96093911 C 59 58 57 2.831991377634 119.71727685 179.91076015 C 57 56 55 2.831639933530 121.87412687 180.32050712 H 58 57 56 2.070299754570 119.20408048 179.87181485 C 55 54 10 2.831948513331 121.25167393 0.11052700 H 56 55 54 2.069132117844 118.66059694 179.92915105 C 49 48 13 2.832485399360 121.35402162 0.46044857 H 50 49 48 2.069315924913 118.69719815 179.89851583 C 51 50 49 2.829386008448 121.52321923 178.75102088 H 52 51 50 2.069106721635 119.10504347 180.26102729 C 53 52 51 2.833073345042 119.81407655 179.77860804 C 44 42 16 2.832115375415 121.25424692 359.73429973 H 45 44 42 2.069135208254 118.65784297 180.07457823 C 46 45 44 2.831701015331 121.87784547 179.82945646 H 47 43 42 2.070241157286 118.66071193 179.86427770 C 43 42 16 2.832258245957 121.20261764 0.27232948 C 41 40 39 2.832093387917 119.63933919 179.96937568 C 39 38 37 2.831467104605 121.84744576 179.68170360 H 40 39 38 2.070008279816 119.19875033 180.07114689 C 37 36 19 2.833150696313 121.19600637 359.97135548 H 38 37 36 2.069109750004 118.70119296 180.07312363 H 67 51 50 2.081765553755 111.73291937 12.98877377 H 67 51 50 2.089800167119 110.92894182 252.90629590 H 67 51 50 2.085128055829 111.45444152 134.13918999 H 65 49 48 2.087315835567 111.55483964 299.90650782 H 65 49 48 2.080854831122 110.92764610 179.57183212 H 65 49 48 2.087191525813 111.56403655 59.18908154 H 69 53 52 2.080049735746 110.99789954 0.14970828 H 69 53 52 2.086356689221 111.51233240 239.75089746 H 69 53 52 2.086177797456 111.55293664 120.58581718 H 72 46 45 2.081711627369 111.82462671 3.67303241 H 72 46 45 2.088198384495 111.12782674 243.19163098 H 72 46 45 2.087339372554 111.20297300 124.52273152 H 70 44 42 2.086143944213 111.63237200 60.03881583 H 70 44 42 2.086079437807 111.59677540 300.78050079 H 70 44 42 2.080148857471 111.05005809 180.40199932 H 74 43 42 2.087086083709 111.59761768 300.85701041 H 74 43 42 2.080973525582 110.94575696 180.31950718 H 74 43 42 2.087499566048 111.51504017 59.91047302 H 76 39 38 2.081764532119 111.83308022 4.53533406 H 76 39 38 2.088196712422 111.09810036 244.09519951 H 76 39 38 2.086819262186 111.21153568 125.45938686 H 75 41 40 2.087281472951 111.52948646 239.43253378 H 75 41 40 2.087310980284 111.53872523 120.17957715 H 75 41 40 2.080835297582 110.91282681 359.80763533 H 78 37 36 2.086367454678 111.55139935 300.24477085 H 78 37 36 2.080083236935 111.07095284 179.85015367 H 78 37 36 2.086295588512 111.55950423 59.41317037 H 60 59 58 2.087058907354 111.54852556 240.03465920 H 60 59 58 2.086880435069 111.56274240 121.17030128 H 60 59 58 2.081065496459 110.95060174 0.57168113 H 63 55 54 2.086127309652 111.60685408 59.80832081 H 63 55 54 2.086048259435 111.63958275 300.54409658 H 63 55 54 2.080186096054 111.04787467 180.15539580 H 61 57 56 2.081727787231 111.82558113 355.11991504 H 61 57 56 2.087150263286 111.22533365 234.19973263 H 61 57 56 2.088349343721 111.09825885 115.53640216 --------------------- 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 7C basis set group => 5 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 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 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 35C basis set group => 5 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 Atom 49C basis set group => 5 Atom 50C basis set group => 5 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60C basis set group => 5 Atom 61H basis set group => 6 Atom 62C basis set group => 5 Atom 63H basis set group => 6 Atom 64C basis set group => 5 Atom 65H basis set group => 6 Atom 66C basis set group => 5 Atom 67H basis set group => 6 Atom 68C basis set group => 5 Atom 69C basis set group => 5 Atom 70H basis set group => 6 Atom 71C basis set group => 5 Atom 72H basis set group => 6 Atom 73C basis set group => 5 Atom 74C basis set group => 5 Atom 75C basis set group => 5 Atom 76H basis set group => 6 Atom 77C basis set group => 5 Atom 78H basis set group => 6 Atom 79H basis set group => 6 Atom 80H basis set group => 6 Atom 81H basis set group => 6 Atom 82H basis set group => 6 Atom 83H basis set group => 6 Atom 84H basis set group => 6 Atom 85H basis set group => 6 Atom 86H basis set group => 6 Atom 87H basis set group => 6 Atom 88H basis set group => 6 Atom 89H basis set group => 6 Atom 90H basis set group => 6 Atom 91H basis set group => 6 Atom 92H basis set group => 6 Atom 93H basis set group => 6 Atom 94H basis set group => 6 Atom 95H basis set group => 6 Atom 96H basis set group => 6 Atom 97H basis set group => 6 Atom 98H basis set group => 6 Atom 99H basis set group => 6 Atom 100H basis set group => 6 Atom 101H basis set group => 6 Atom 102H basis set group => 6 Atom 103H basis set group => 6 Atom 104H basis set group => 6 Atom 105H basis set group => 6 Atom 106H basis set group => 6 Atom 107H basis set group => 6 Atom 108H basis set group => 6 Atom 109H basis set group => 6 Atom 110H basis set group => 6 Atom 111H basis set group => 6 Atom 112H basis set group => 6 Atom 113H basis set group => 6 Atom 114H 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 7C basis set group => 5 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 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 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 35C basis set group => 5 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 Atom 49C basis set group => 5 Atom 50C basis set group => 5 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60C basis set group => 5 Atom 61H basis set group => 3 Atom 62C basis set group => 5 Atom 63H basis set group => 3 Atom 64C basis set group => 5 Atom 65H basis set group => 3 Atom 66C basis set group => 5 Atom 67H basis set group => 3 Atom 68C basis set group => 5 Atom 69C basis set group => 5 Atom 70H basis set group => 3 Atom 71C basis set group => 5 Atom 72H basis set group => 3 Atom 73C basis set group => 5 Atom 74C basis set group => 5 Atom 75C basis set group => 5 Atom 76H basis set group => 3 Atom 77C basis set group => 5 Atom 78H basis set group => 3 Atom 79H basis set group => 3 Atom 80H basis set group => 3 Atom 81H basis set group => 3 Atom 82H basis set group => 3 Atom 83H basis set group => 3 Atom 84H basis set group => 3 Atom 85H basis set group => 3 Atom 86H basis set group => 3 Atom 87H basis set group => 3 Atom 88H basis set group => 3 Atom 89H basis set group => 3 Atom 90H basis set group => 3 Atom 91H basis set group => 3 Atom 92H basis set group => 3 Atom 93H basis set group => 3 Atom 94H basis set group => 3 Atom 95H basis set group => 3 Atom 96H basis set group => 3 Atom 97H basis set group => 3 Atom 98H basis set group => 3 Atom 99H basis set group => 3 Atom 100H basis set group => 3 Atom 101H basis set group => 3 Atom 102H basis set group => 3 Atom 103H basis set group => 3 Atom 104H basis set group => 3 Atom 105H basis set group => 3 Atom 106H basis set group => 3 Atom 107H basis set group => 3 Atom 108H basis set group => 3 Atom 109H basis set group => 3 Atom 110H basis set group => 3 Atom 111H basis set group => 3 Atom 112H basis set group => 3 Atom 113H basis set group => 3 Atom 114H 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 ... 1025 # of primitive gaussian functions ... 1901 # of contracted shells ... 517 # of contracted basis functions ... 1113 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1923 # of primitive gaussian functions ... 5225 # of contracted shells ... 1203 # of contracted aux-basis functions ... 3661 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.29 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.017 sec) 67076 of 133903 pairs Determination of significant pairs ... done ( 0.001 sec) Creation of shell pair data ... done ( 0.012 sec) Storage of shell pair data ... done ( 0.008 sec) Shell pair data done in ( 0.038 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 3.758 sec ( 0.063 min) One electron matrix time ... 1.259 sec ( 0.021 min) = 33.5% Schwartz matrix evaluation time ... 0.976 sec ( 0.016 min) = 26.0% Two index repulsion integral time ... 0.430 sec ( 0.007 min) = 11.4% Cholesky decomposition of V ... 1.023 sec ( 0.017 min) = 27.2% 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 .... 3661 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 010_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 6 Number of Electrons NEL .... 451 Basis Dimension Dim .... 1113 Nuclear Repulsion ENuc .... 9830.1163303560 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 .... off 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 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.212e-04 Time for diagonalization ... 0.307 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.231 sec Total time needed ... 0.545 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 010_Opt_OH.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 1.9 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) ... 146254 ( 0.0 sec) # of grid points (after weights+screening) ... 124987 ( 0.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 124987 Total number of batches ... 2026 Average number of points per batch ... 61 Average number of grid points per atom ... 1087 Average number of shells per batch ... 229.01 (44.30%) Average number of basis functions per batch ... 495.21 (44.49%) Average number of large shells per batch ... 127.88 (55.84%) Average number of large basis fcns per batch ... 293.02 (59.17%) Maximum spatial batch extension ... 11.08, 10.66, 20.36 au Average spatial batch extension ... 0.14, 0.13, 0.15 au Time for grid setup = 1.027 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) ... 53350 ( 0.0 sec) # of grid points (after weights+screening) ... 46489 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 46489 Total number of batches ... 778 Average number of points per batch ... 59 Average number of grid points per atom ... 404 Average number of shells per batch ... 249.50 (48.26%) Average number of basis functions per batch ... 542.58 (48.75%) Average number of large shells per batch ... 138.10 (55.35%) Average number of large basis fcns per batch ... 319.74 (58.93%) Maximum spatial batch extension ... 10.60, 9.03, 20.02 au Average spatial batch extension ... 0.20, 0.18, 0.25 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 67428 ( 0.0 sec) # of grid points (after weights+screening) ... 58484 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 58484 Total number of batches ... 968 Average number of points per batch ... 60 Average number of grid points per atom ... 509 Average number of shells per batch ... 246.35 (47.65%) Average number of basis functions per batch ... 535.45 (48.11%) Average number of large shells per batch ... 136.13 (55.26%) Average number of large basis fcns per batch ... 315.55 (58.93%) Maximum spatial batch extension ... 11.79, 11.06, 20.68 au Average spatial batch extension ... 0.19, 0.18, 0.24 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 127524 ( 0.0 sec) # of grid points (after weights+screening) ... 109405 ( 0.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.4 sec Total number of grid points ... 109405 Total number of batches ... 1767 Average number of points per batch ... 61 Average number of grid points per atom ... 951 Average number of shells per batch ... 231.37 (44.75%) Average number of basis functions per batch ... 500.67 (44.98%) Average number of large shells per batch ... 129.27 (55.87%) Average number of large basis fcns per batch ... 295.48 (59.02%) Maximum spatial batch extension ... 12.78, 12.85, 21.05 au Average spatial batch extension ... 0.14, 0.14, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.2 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 sec) Time for X-Grid setup = 3.333 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! ( 0.6s) GEPOL surface points ... 4438 GEPOL Volume ... 6879.1660 GEPOL Surface-area ... 2836.8886 Calculating surface distance matrix ... done! ( 0.4s) Performing Cholesky decomposition & store ... done! ( 1.3s) Overall time for CPCM initialization ... 2.3s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -3717.0554072557 0.000000000000 0.00000056 0.00000000 0.0000021 0.000000483 1 -3717.0554072367 0.000000019006 0.00000212 0.00000001 0.0000019 0.000000390 2 -3717.0554072054 0.000000031307 0.00000387 0.00000002 0.0000015 0.000000307 3 -3717.0554071946 0.000000010830 0.00000498 0.00000002 0.0000009 0.000000184 4 -3717.0554071448 0.000000049772 0.00000103 0.00000000 0.0000001 0.000000044 5 -3717.0554073213 -0.000000176500 0.00000199 0.00000001 0.0000001 0.000000029 6 -3717.0554074816 -0.000000160280 0.00000143 0.00000001 0.0000000 0.000000026 7 -3717.0554073495 0.000000132110 0.00000052 0.00000000 0.0000000 0.000000012 8 -3717.0554071890 0.000000160496 0.00000058 0.00000000 0.0000000 0.000000016 9 -3717.0554073347 -0.000000145719 0.00000069 0.00000000 0.0000000 0.000000024 10 -3717.0554073567 -0.000000022005 0.00000042 0.00000000 0.0000000 0.000000012 11 -3717.0554070765 0.000000280229 0.00000015 0.00000000 0.0000000 0.000000010 12 -3717.0554070938 -0.000000017380 0.00000029 0.00000000 0.0000000 0.000000012 13 -3717.0554071175 -0.000000023676 0.00000007 0.00000000 0.0000000 0.000000022 14 -3717.0554070829 0.000000034655 0.00000020 0.00000000 0.0000000 0.000000016 15 -3717.0554071611 -0.000000078201 0.00000011 0.00000000 0.0000000 0.000000033 16 -3717.0554073200 -0.000000158918 0.00000030 0.00000000 0.0000000 0.000000037 17 -3717.0554073980 -0.000000078054 0.00000089 0.00000000 0.0000001 0.000000051 18 -3717.0554074745 -0.000000076497 0.00000024 0.00000000 0.0000000 0.000000047 **** Energy Check signals convergence **** *** KDIIS BlockDiag (251.476 sec) *** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 19 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) ... 568454 ( 0.0 sec) # of grid points (after weights+screening) ... 472429 ( 1.9 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.6 sec Reduced shell lists constructed in 2.6 sec Total number of grid points ... 472429 Total number of batches ... 7435 Average number of points per batch ... 63 Average number of grid points per atom ... 4108 Average number of shells per batch ... 212.11 (41.03%) Average number of basis functions per batch ... 454.35 (40.82%) Average number of large shells per batch ... 116.97 (55.15%) Average number of large basis fcns per batch ... 266.54 (58.66%) Maximum spatial batch extension ... 13.47, 13.44, 19.99 au Average spatial batch extension ... 0.09, 0.09, 0.10 au Final grid set up in 4.6 sec Final integration ... done ( 3.5 sec) Change in XC energy ... -0.003043204 Integrated number of electrons ... 451.000658662 Previous integrated no of electrons ... 450.983873956 Old exchange energy = -46.183205956 Eh New exchange energy = -46.181743814 Eh Exchange energy change after final integration = 0.001462142 Eh Total energy after final integration = -3717.056988528 Eh Final COS-X integration done in = 41.523 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3717.05698853 Eh -101146.26283 eV Components: Nuclear Repulsion : 9830.11633036 Eh 267491.06433 eV Electronic Energy : -13547.17331888 Eh -368637.32717 eV One Electron Energy: -24672.77221263 Eh -671380.26422 eV Two Electron Energy: 11125.59889375 Eh 302742.93705 eV CPCM Dielectric : -0.02516006 Eh -0.68464 eV Virial components: Potential Energy : -7412.27830121 Eh -201698.34672 eV Kinetic Energy : 3695.22131268 Eh 100552.08389 eV Virial Ratio : 2.00590917 DFT components: N(Alpha) : 228.000317560432 electrons N(Beta) : 223.000341101771 electrons N(Total) : 451.000658662203 electrons E(X) : -345.708984242429 Eh E(C) : -18.247197603772 Eh E(XC) : -363.956181846201 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.04968449 Charge-correction : -0.00042557 Eh -0.01158 eV Free-energy (cav+disp) : 0.01066808 Eh 0.29029 eV Corrected G(solv) : -3717.04674602 Eh -101145.98412 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.9321e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5418e-17 Tolerance : 5.0000e-09 Last DIIS Error ... 8.0481e-08 Tolerance : 5.0000e-07 **** THE GBW FILE WAS UPDATED (010_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (010_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (010_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 : 8.759843 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.009843 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.458644 -6951.3831 1 1.0000 -29.962620 -815.3243 2 1.0000 -25.862941 -703.7664 3 1.0000 -25.861157 -703.7179 4 1.0000 -25.859324 -703.6680 5 1.0000 -18.918939 -514.8105 6 1.0000 -14.172721 -385.6594 7 1.0000 -14.171489 -385.6258 8 1.0000 -14.171283 -385.6202 9 1.0000 -14.170962 -385.6115 10 1.0000 -10.089213 -274.5414 11 1.0000 -10.089098 -274.5383 12 1.0000 -10.088833 -274.5311 13 1.0000 -10.088667 -274.5266 14 1.0000 -10.088477 -274.5214 15 1.0000 -10.088420 -274.5199 16 1.0000 -10.088387 -274.5190 17 1.0000 -10.088210 -274.5142 18 1.0000 -10.074160 -274.1318 19 1.0000 -10.074139 -274.1313 20 1.0000 -10.073617 -274.1171 21 1.0000 -10.073507 -274.1141 22 1.0000 -10.057232 -273.6712 23 1.0000 -10.057080 -273.6671 24 1.0000 -10.057014 -273.6653 25 1.0000 -10.056950 -273.6635 26 1.0000 -10.056945 -273.6634 27 1.0000 -10.056743 -273.6579 28 1.0000 -10.056689 -273.6564 29 1.0000 -10.056655 -273.6555 30 1.0000 -10.055661 -273.6285 31 1.0000 -10.055442 -273.6225 32 1.0000 -10.055420 -273.6219 33 1.0000 -10.055279 -273.6181 34 1.0000 -10.053322 -273.5648 35 1.0000 -10.053176 -273.5608 36 1.0000 -10.053115 -273.5592 37 1.0000 -10.052883 -273.5528 38 1.0000 -10.049281 -273.4548 39 1.0000 -10.048930 -273.4453 40 1.0000 -10.048779 -273.4412 41 1.0000 -10.048711 -273.4393 42 1.0000 -10.048521 -273.4341 43 1.0000 -10.048417 -273.4313 44 1.0000 -10.048213 -273.4258 45 1.0000 -10.048010 -273.4203 46 1.0000 -10.037211 -273.1264 47 1.0000 -10.037073 -273.1227 48 1.0000 -10.036970 -273.1198 49 1.0000 -10.036633 -273.1107 50 1.0000 -10.036327 -273.1023 51 1.0000 -10.036162 -273.0978 52 1.0000 -10.036059 -273.0951 53 1.0000 -10.036042 -273.0946 54 1.0000 -10.031524 -272.9716 55 1.0000 -10.031492 -272.9708 56 1.0000 -10.031412 -272.9686 57 1.0000 -10.031305 -272.9657 58 1.0000 -10.031208 -272.9631 59 1.0000 -10.031144 -272.9613 60 1.0000 -10.030984 -272.9570 61 1.0000 -10.030964 -272.9564 62 1.0000 -10.030852 -272.9534 63 1.0000 -10.030778 -272.9513 64 1.0000 -10.030742 -272.9504 65 1.0000 -10.030703 -272.9493 66 1.0000 -3.556554 -96.7788 67 1.0000 -2.351512 -63.9879 68 1.0000 -2.347518 -63.8792 69 1.0000 -2.344031 -63.7843 70 1.0000 -0.947910 -25.7940 71 1.0000 -0.939053 -25.5529 72 1.0000 -0.938660 -25.5422 73 1.0000 -0.929677 -25.2978 74 1.0000 -0.922319 -25.0976 75 1.0000 -0.839483 -22.8435 76 1.0000 -0.835559 -22.7367 77 1.0000 -0.835476 -22.7344 78 1.0000 -0.833681 -22.6856 79 1.0000 -0.798144 -21.7186 80 1.0000 -0.783016 -21.3069 81 1.0000 -0.782892 -21.3036 82 1.0000 -0.769769 -20.9465 83 1.0000 -0.748604 -20.3705 84 1.0000 -0.748414 -20.3654 85 1.0000 -0.748328 -20.3630 86 1.0000 -0.748269 -20.3614 87 1.0000 -0.747097 -20.3295 88 1.0000 -0.746732 -20.3196 89 1.0000 -0.746030 -20.3005 90 1.0000 -0.740828 -20.1589 91 1.0000 -0.740174 -20.1412 92 1.0000 -0.732796 -19.9404 93 1.0000 -0.732689 -19.9375 94 1.0000 -0.715015 -19.4565 95 1.0000 -0.695941 -18.9375 96 1.0000 -0.665937 -18.1211 97 1.0000 -0.665845 -18.1186 98 1.0000 -0.665743 -18.1158 99 1.0000 -0.665626 -18.1126 100 1.0000 -0.659514 -17.9463 101 1.0000 -0.659205 -17.9379 102 1.0000 -0.653901 -17.7935 103 1.0000 -0.644027 -17.5249 104 1.0000 -0.643911 -17.5217 105 1.0000 -0.643909 -17.5217 106 1.0000 -0.643805 -17.5188 107 1.0000 -0.632377 -17.2078 108 1.0000 -0.622891 -16.9497 109 1.0000 -0.622757 -16.9461 110 1.0000 -0.575336 -15.6557 111 1.0000 -0.567329 -15.4378 112 1.0000 -0.566626 -15.4187 113 1.0000 -0.560043 -15.2395 114 1.0000 -0.559773 -15.2322 115 1.0000 -0.547473 -14.8975 116 1.0000 -0.547287 -14.8924 117 1.0000 -0.547270 -14.8920 118 1.0000 -0.547258 -14.8917 119 1.0000 -0.541331 -14.7304 120 1.0000 -0.534638 -14.5482 121 1.0000 -0.534369 -14.5409 122 1.0000 -0.531126 -14.4527 123 1.0000 -0.529346 -14.4042 124 1.0000 -0.519253 -14.1296 125 1.0000 -0.508102 -13.8262 126 1.0000 -0.507887 -13.8203 127 1.0000 -0.507473 -13.8091 128 1.0000 -0.491761 -13.3815 129 1.0000 -0.491499 -13.3744 130 1.0000 -0.475421 -12.9369 131 1.0000 -0.469955 -12.7881 132 1.0000 -0.469051 -12.7635 133 1.0000 -0.468518 -12.7490 134 1.0000 -0.467528 -12.7221 135 1.0000 -0.465968 -12.6796 136 1.0000 -0.451818 -12.2946 137 1.0000 -0.451594 -12.2885 138 1.0000 -0.449819 -12.2402 139 1.0000 -0.436846 -11.8872 140 1.0000 -0.426570 -11.6076 141 1.0000 -0.424048 -11.5389 142 1.0000 -0.419470 -11.4144 143 1.0000 -0.417182 -11.3521 144 1.0000 -0.413183 -11.2433 145 1.0000 -0.413170 -11.2429 146 1.0000 -0.412725 -11.2308 147 1.0000 -0.408741 -11.1224 148 1.0000 -0.407591 -11.0911 149 1.0000 -0.406807 -11.0698 150 1.0000 -0.406600 -11.0642 151 1.0000 -0.406325 -11.0567 152 1.0000 -0.405738 -11.0407 153 1.0000 -0.401526 -10.9261 154 1.0000 -0.399179 -10.8622 155 1.0000 -0.398294 -10.8381 156 1.0000 -0.397263 -10.8101 157 1.0000 -0.397008 -10.8031 158 1.0000 -0.395802 -10.7703 159 1.0000 -0.392860 -10.6903 160 1.0000 -0.391010 -10.6399 161 1.0000 -0.389973 -10.6117 162 1.0000 -0.389806 -10.6072 163 1.0000 -0.389468 -10.5980 164 1.0000 -0.389439 -10.5972 165 1.0000 -0.389054 -10.5867 166 1.0000 -0.388262 -10.5652 167 1.0000 -0.388205 -10.5636 168 1.0000 -0.386114 -10.5067 169 1.0000 -0.383847 -10.4450 170 1.0000 -0.383651 -10.4397 171 1.0000 -0.383535 -10.4365 172 1.0000 -0.383489 -10.4353 173 1.0000 -0.379906 -10.3378 174 1.0000 -0.379105 -10.3160 175 1.0000 -0.378723 -10.3056 176 1.0000 -0.376752 -10.2520 177 1.0000 -0.376049 -10.2328 178 1.0000 -0.374414 -10.1883 179 1.0000 -0.373924 -10.1750 180 1.0000 -0.371033 -10.0963 181 1.0000 -0.368738 -10.0339 182 1.0000 -0.368417 -10.0251 183 1.0000 -0.368356 -10.0235 184 1.0000 -0.362780 -9.8718 185 1.0000 -0.362536 -9.8651 186 1.0000 -0.362044 -9.8517 187 1.0000 -0.361474 -9.8362 188 1.0000 -0.357059 -9.7161 189 1.0000 -0.350474 -9.5369 190 1.0000 -0.343151 -9.3376 191 1.0000 -0.343064 -9.3352 192 1.0000 -0.343017 -9.3340 193 1.0000 -0.342930 -9.3316 194 1.0000 -0.329176 -8.9573 195 1.0000 -0.323593 -8.8054 196 1.0000 -0.321360 -8.7447 197 1.0000 -0.321142 -8.7387 198 1.0000 -0.320707 -8.7269 199 1.0000 -0.320056 -8.7092 200 1.0000 -0.319799 -8.7022 201 1.0000 -0.319396 -8.6912 202 1.0000 -0.319243 -8.6870 203 1.0000 -0.318178 -8.6581 204 1.0000 -0.317240 -8.6326 205 1.0000 -0.313685 -8.5358 206 1.0000 -0.313524 -8.5314 207 1.0000 -0.304821 -8.2946 208 1.0000 -0.303151 -8.2491 209 1.0000 -0.276090 -7.5128 210 1.0000 -0.275658 -7.5010 211 1.0000 -0.275090 -7.4856 212 1.0000 -0.262375 -7.1396 213 1.0000 -0.249179 -6.7805 214 1.0000 -0.248382 -6.7588 215 1.0000 -0.247792 -6.7428 216 1.0000 -0.243737 -6.6324 217 1.0000 -0.232517 -6.3271 218 1.0000 -0.232386 -6.3235 219 1.0000 -0.232372 -6.3232 220 1.0000 -0.232246 -6.3197 221 1.0000 -0.230623 -6.2756 222 1.0000 -0.229135 -6.2351 223 1.0000 -0.228973 -6.2307 224 1.0000 -0.227416 -6.1883 225 1.0000 -0.221868 -6.0373 226 1.0000 -0.204610 -5.5677 227 1.0000 -0.191606 -5.2139 228 0.0000 -0.106659 -2.9023 229 0.0000 -0.106368 -2.8944 230 0.0000 -0.053368 -1.4522 231 0.0000 -0.025131 -0.6839 232 0.0000 -0.023959 -0.6520 233 0.0000 -0.023791 -0.6474 234 0.0000 -0.022480 -0.6117 235 0.0000 -0.015540 -0.4229 236 0.0000 -0.015269 -0.4155 237 0.0000 -0.015081 -0.4104 238 0.0000 -0.015035 -0.4091 239 0.0000 0.010442 0.2841 240 0.0000 0.018225 0.4959 241 0.0000 0.033842 0.9209 242 0.0000 0.034029 0.9260 243 0.0000 0.045854 1.2478 244 0.0000 0.051412 1.3990 245 0.0000 0.056150 1.5279 246 0.0000 0.057822 1.5734 247 0.0000 0.063351 1.7239 248 0.0000 0.064776 1.7627 249 0.0000 0.067647 1.8408 250 0.0000 0.068751 1.8708 251 0.0000 0.074911 2.0384 252 0.0000 0.077945 2.1210 253 0.0000 0.078586 2.1384 254 0.0000 0.080666 2.1950 255 0.0000 0.081566 2.2195 256 0.0000 0.083861 2.2820 257 0.0000 0.084222 2.2918 258 0.0000 0.084557 2.3009 259 0.0000 0.085970 2.3394 260 0.0000 0.087193 2.3726 261 0.0000 0.089349 2.4313 262 0.0000 0.091973 2.5027 263 0.0000 0.093460 2.5432 264 0.0000 0.094602 2.5742 265 0.0000 0.096712 2.6317 266 0.0000 0.097004 2.6396 267 0.0000 0.098205 2.6723 268 0.0000 0.100015 2.7216 269 0.0000 0.101040 2.7494 270 0.0000 0.101596 2.7646 271 0.0000 0.101648 2.7660 272 0.0000 0.102598 2.7918 273 0.0000 0.104327 2.8389 274 0.0000 0.105038 2.8582 275 0.0000 0.112172 3.0523 276 0.0000 0.115379 3.1396 277 0.0000 0.119754 3.2587 278 0.0000 0.120474 3.2783 279 0.0000 0.121892 3.3169 280 0.0000 0.125856 3.4247 281 0.0000 0.126467 3.4413 282 0.0000 0.127455 3.4682 283 0.0000 0.130080 3.5396 284 0.0000 0.132848 3.6150 285 0.0000 0.134284 3.6541 286 0.0000 0.135587 3.6895 287 0.0000 0.136504 3.7145 288 0.0000 0.139833 3.8050 289 0.0000 0.140313 3.8181 290 0.0000 0.149561 4.0698 291 0.0000 0.150227 4.0879 292 0.0000 0.151143 4.1128 293 0.0000 0.153810 4.1854 294 0.0000 0.154509 4.2044 295 0.0000 0.154656 4.2084 296 0.0000 0.158376 4.3096 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56.2694 842 0.0000 2.071203 56.3603 843 0.0000 2.075452 56.4759 844 0.0000 2.076916 56.5158 845 0.0000 2.087976 56.8167 846 0.0000 2.091448 56.9112 847 0.0000 2.096644 57.0526 848 0.0000 2.102048 57.1996 849 0.0000 2.105305 57.2883 850 0.0000 2.113078 57.4998 851 0.0000 2.116136 57.5830 852 0.0000 2.119098 57.6636 853 0.0000 2.122968 57.7689 854 0.0000 2.124228 57.8032 855 0.0000 2.127033 57.8795 856 0.0000 2.140143 58.2363 857 0.0000 2.145280 58.3760 858 0.0000 2.151207 58.5373 859 0.0000 2.161286 58.8116 860 0.0000 2.161746 58.8241 861 0.0000 2.163016 58.8586 862 0.0000 2.167149 58.9711 863 0.0000 2.168160 58.9986 864 0.0000 2.169934 59.0469 865 0.0000 2.173915 59.1552 866 0.0000 2.177360 59.2490 867 0.0000 2.180987 59.3477 868 0.0000 2.186625 59.5011 869 0.0000 2.189549 59.5807 870 0.0000 2.191395 59.6309 871 0.0000 2.191944 59.6458 872 0.0000 2.192856 59.6707 873 0.0000 2.208778 60.1039 874 0.0000 2.210857 60.1605 875 0.0000 2.217133 60.3312 876 0.0000 2.220981 60.4360 877 0.0000 2.224002 60.5182 878 0.0000 2.226291 60.5805 879 0.0000 2.229937 60.6797 880 0.0000 2.234057 60.7918 881 0.0000 2.234336 60.7994 882 0.0000 2.238063 60.9008 883 0.0000 2.247739 61.1641 884 0.0000 2.251385 61.2633 885 0.0000 2.262806 61.5741 886 0.0000 2.273964 61.8777 887 0.0000 2.275008 61.9061 888 0.0000 2.275961 61.9320 889 0.0000 2.276200 61.9386 890 0.0000 2.280289 62.0498 891 0.0000 2.282513 62.1103 892 0.0000 2.284354 62.1604 893 0.0000 2.286323 62.2140 894 0.0000 2.286736 62.2252 895 0.0000 2.288593 62.2758 896 0.0000 2.293120 62.3990 897 0.0000 2.293935 62.4211 898 0.0000 2.297223 62.5106 899 0.0000 2.300321 62.5949 900 0.0000 2.301989 62.6403 901 0.0000 2.303272 62.6752 902 0.0000 2.305856 62.7455 903 0.0000 2.313118 62.9431 904 0.0000 2.322342 63.1941 905 0.0000 2.324618 63.2561 906 0.0000 2.326041 63.2948 907 0.0000 2.327097 63.3235 908 0.0000 2.330904 63.4271 909 0.0000 2.337013 63.5934 910 0.0000 2.342535 63.7436 911 0.0000 2.344774 63.8046 912 0.0000 2.348397 63.9031 913 0.0000 2.349093 63.9221 914 0.0000 2.352969 64.0276 915 0.0000 2.359463 64.2043 916 0.0000 2.363094 64.3031 917 0.0000 2.373411 64.5838 918 0.0000 2.384035 64.8729 919 0.0000 2.388003 64.9809 920 0.0000 2.390870 65.0589 921 0.0000 2.406498 65.4841 922 0.0000 2.410621 65.5963 923 0.0000 2.424027 65.9611 924 0.0000 2.429930 66.1217 925 0.0000 2.433948 66.2311 926 0.0000 2.436153 66.2911 927 0.0000 2.442680 66.4687 928 0.0000 2.445072 66.5338 929 0.0000 2.453099 66.7522 930 0.0000 2.453856 66.7728 931 0.0000 2.463978 67.0483 932 0.0000 2.465681 67.0946 933 0.0000 2.488741 67.7221 934 0.0000 2.500815 68.0506 935 0.0000 2.514836 68.4322 936 0.0000 2.529279 68.8252 937 0.0000 2.536960 69.0342 938 0.0000 2.540696 69.1359 939 0.0000 2.542802 69.1932 940 0.0000 2.543122 69.2019 941 0.0000 2.544844 69.2487 942 0.0000 2.546496 69.2937 943 0.0000 2.546824 69.3026 944 0.0000 2.547669 69.3256 945 0.0000 2.554065 69.4996 946 0.0000 2.572648 70.0053 947 0.0000 2.575216 70.0752 948 0.0000 2.576061 70.0982 949 0.0000 2.585773 70.3625 950 0.0000 2.590522 70.4917 951 0.0000 2.602893 70.8283 952 0.0000 2.611373 71.0591 953 0.0000 2.614924 71.1557 954 0.0000 2.623527 71.3898 955 0.0000 2.631735 71.6132 956 0.0000 2.634594 71.6910 957 0.0000 2.639011 71.8111 958 0.0000 2.642741 71.9126 959 0.0000 2.645538 71.9887 960 0.0000 2.647772 72.0495 961 0.0000 2.665733 72.5383 962 0.0000 2.669779 72.6484 963 0.0000 2.677686 72.8635 964 0.0000 2.678898 72.8965 965 0.0000 2.680257 72.9335 966 0.0000 2.681656 72.9716 967 0.0000 2.694154 73.3117 968 0.0000 2.720272 74.0224 969 0.0000 2.733089 74.3711 970 0.0000 2.747915 74.7746 971 0.0000 2.750608 74.8479 972 0.0000 2.754134 74.9438 973 0.0000 2.764747 75.2326 974 0.0000 2.768194 75.3264 975 0.0000 2.769021 75.3489 976 0.0000 2.769254 75.3552 977 0.0000 2.770894 75.3999 978 0.0000 2.775766 75.5324 979 0.0000 2.784225 75.7626 980 0.0000 2.787041 75.8392 981 0.0000 2.791595 75.9632 982 0.0000 2.794692 76.0474 983 0.0000 2.800302 76.2001 984 0.0000 2.809083 76.4390 985 0.0000 2.810374 76.4742 986 0.0000 2.813337 76.5548 987 0.0000 2.813861 76.5691 988 0.0000 2.814473 76.5857 989 0.0000 2.816333 76.6363 990 0.0000 2.818798 76.7034 991 0.0000 2.839553 77.2682 992 0.0000 2.839892 77.2774 993 0.0000 2.841228 77.3137 994 0.0000 2.865442 77.9726 995 0.0000 2.885126 78.5083 996 0.0000 2.897514 78.8454 997 0.0000 2.902694 78.9863 998 0.0000 2.916823 79.3708 999 0.0000 2.930590 79.7454 1000 0.0000 2.975455 80.9663 1001 0.0000 2.980903 81.1145 1002 0.0000 2.986411 81.2644 1003 0.0000 3.051006 83.0221 1004 0.0000 3.058118 83.2156 1005 0.0000 3.088651 84.0465 1006 0.0000 3.088725 84.0485 1007 0.0000 3.089367 84.0659 1008 0.0000 3.090517 84.0972 1009 0.0000 3.137855 85.3854 1010 0.0000 3.148463 85.6740 1011 0.0000 3.157805 85.9282 1012 0.0000 3.165969 86.1504 1013 0.0000 3.200719 87.0960 1014 0.0000 3.206995 87.2668 1015 0.0000 3.222283 87.6828 1016 0.0000 3.291963 89.5789 1017 0.0000 3.309404 90.0535 1018 0.0000 3.316236 90.2394 1019 0.0000 3.317956 90.2862 1020 0.0000 3.372271 91.7642 1021 0.0000 3.379566 91.9627 1022 0.0000 3.381454 92.0140 1023 0.0000 3.389737 92.2394 1024 0.0000 3.462355 94.2155 1025 0.0000 3.621910 98.5572 1026 0.0000 3.637709 98.9871 1027 0.0000 3.660688 99.6124 1028 0.0000 3.728425 101.4556 1029 0.0000 3.766410 102.4892 1030 0.0000 3.843243 104.5800 1031 0.0000 3.894142 105.9650 1032 0.0000 3.998737 108.8112 1033 0.0000 4.009469 109.1032 1034 0.0000 4.011201 109.1503 1035 0.0000 4.083516 111.1181 1036 0.0000 4.156238 113.0970 1037 0.0000 4.158932 113.1703 1038 0.0000 4.162001 113.2538 1039 0.0000 4.168086 113.4194 1040 0.0000 4.194469 114.1373 1041 0.0000 4.212614 114.6311 1042 0.0000 4.235785 115.2616 1043 0.0000 4.254993 115.7842 1044 0.0000 4.270911 116.2174 1045 0.0000 4.281043 116.4931 1046 0.0000 4.286960 116.6541 1047 0.0000 4.352391 118.4346 1048 0.0000 4.363562 118.7386 1049 0.0000 4.368278 118.8669 1050 0.0000 4.374766 119.0434 1051 0.0000 4.379751 119.1791 1052 0.0000 4.482178 121.9663 1053 0.0000 4.626466 125.8926 1054 0.0000 4.631955 126.0419 1055 0.0000 4.666533 126.9828 1056 0.0000 4.669680 127.0685 1057 0.0000 4.684676 127.4765 1058 0.0000 4.689448 127.6064 1059 0.0000 4.694314 127.7388 1060 0.0000 4.697776 127.8330 1061 0.0000 4.701146 127.9247 1062 0.0000 4.738246 128.9342 1063 0.0000 4.741355 129.0188 1064 0.0000 4.749674 129.2452 1065 0.0000 4.756117 129.4205 1066 0.0000 4.785554 130.2215 1067 0.0000 4.801208 130.6475 1068 0.0000 5.049943 137.4159 1069 0.0000 5.054948 137.5521 1070 0.0000 5.058176 137.6400 1071 0.0000 5.089918 138.5037 1072 0.0000 5.106999 138.9685 1073 0.0000 5.136854 139.7809 1074 0.0000 5.157459 140.3416 1075 0.0000 5.168018 140.6289 1076 0.0000 5.174357 140.8014 1077 0.0000 5.184017 141.0643 1078 0.0000 5.223211 142.1308 1079 0.0000 5.226780 142.2279 1080 0.0000 5.280231 143.6824 1081 0.0000 5.289004 143.9211 1082 0.0000 5.291426 143.9870 1083 0.0000 5.311984 144.5464 1084 0.0000 5.397569 146.8753 1085 0.0000 5.441802 148.0790 1086 0.0000 6.174712 168.0225 1087 0.0000 6.351811 172.8416 1088 0.0000 6.433791 175.0724 1089 0.0000 6.438198 175.1923 1090 0.0000 6.775386 184.3676 1091 0.0000 6.970213 189.6691 1092 0.0000 8.457962 230.1528 1093 0.0000 8.465450 230.3566 1094 0.0000 8.466670 230.3898 1095 0.0000 8.472536 230.5494 1096 0.0000 8.481216 230.7856 1097 0.0000 8.496042 231.1891 1098 0.0000 8.501154 231.3282 1099 0.0000 8.521970 231.8946 1100 0.0000 8.552516 232.7258 1101 0.0000 9.206623 250.5249 1102 0.0000 9.257943 251.9214 1103 0.0000 9.263994 252.0861 1104 0.0000 9.384226 255.3578 1105 0.0000 9.434027 256.7129 1106 0.0000 9.445361 257.0213 1107 0.0000 9.563186 260.2275 1108 0.0000 31.857434 866.8849 1109 0.0000 31.922329 868.6507 1110 0.0000 31.930159 868.8638 1111 0.0000 31.937354 869.0596 1112 0.0000 43.751628 1190.5423 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.659897 4.159571 1 O : -0.728424 0.323736 2 H : 0.327549 0.008220 3 N : -0.475160 0.101598 4 N : -0.495538 0.104453 5 N : -0.481731 0.097653 6 N : -0.492964 0.095970 7 C : 0.263418 -0.004489 8 C : 0.266461 -0.004355 9 C : -0.087371 0.024272 10 C : 0.264012 -0.003833 11 C : 0.266246 -0.004353 12 C : -0.077466 0.020033 13 C : 0.264356 -0.004333 14 C : 0.261375 -0.004187 15 C : -0.086943 0.022781 16 C : 0.265564 -0.004244 17 C : 0.270813 -0.004330 18 C : -0.082000 0.017982 19 C : -0.121221 0.006699 20 C : -0.125478 0.005765 21 C : -0.124739 0.007221 22 C : -0.120802 0.008534 23 C : -0.119290 0.006547 24 C : -0.125468 0.005673 25 C : -0.124044 0.007384 26 C : -0.120748 0.008611 27 H : 0.096640 0.000772 28 H : 0.096388 0.000691 29 H : 0.096734 0.000615 30 H : 0.097018 0.000653 31 H : 0.096634 0.000778 32 H : 0.096617 0.000698 33 H : 0.096971 0.000628 34 H : 0.097228 0.000679 35 C : -0.134308 -0.001433 36 C : -0.008061 0.000262 37 C : -0.242320 0.000015 38 C : 0.061320 -0.000059 39 C : -0.243567 0.000023 40 C : -0.003920 0.000356 41 C : -0.123675 -0.001948 42 C : -0.004229 0.000514 43 C : -0.012726 0.000367 44 C : -0.243350 -0.000019 45 C : 0.062640 -0.000043 46 C : -0.244855 0.000029 47 C : -0.138159 -0.001747 48 C : -0.000950 0.000418 49 C : -0.247358 0.000018 50 C : 0.058498 -0.000052 51 C : -0.233719 0.000010 52 C : -0.008815 0.000366 53 C : -0.125074 -0.002208 54 C : -0.011878 0.000433 55 C : -0.243923 -0.000023 56 C : 0.062759 -0.000039 57 C : -0.245777 0.000025 58 C : -0.004285 0.000584 59 C : -0.229872 -0.000021 60 C : -0.262970 0.000005 61 H : 0.064202 0.000058 62 C : -0.219167 -0.000072 63 H : 0.059921 0.000036 64 C : -0.226360 -0.000110 65 H : 0.060865 0.000039 66 C : -0.257997 0.000006 67 H : 0.056821 0.000032 68 C : -0.218877 -0.000092 69 C : -0.218909 -0.000062 70 H : 0.059945 0.000032 71 C : -0.263189 0.000006 72 H : 0.064229 0.000053 73 C : -0.232516 -0.000053 74 C : -0.226889 -0.000109 75 C : -0.260216 0.000006 76 H : 0.063271 0.000035 77 C : -0.219989 -0.000070 78 H : 0.059122 0.000025 79 H : 0.123786 -0.000001 80 H : 0.135477 -0.000003 81 H : 0.131302 -0.000002 82 H : 0.136487 0.000029 83 H : 0.121080 0.000015 84 H : 0.136504 0.000024 85 H : 0.122451 0.000006 86 H : 0.134967 0.000008 87 H : 0.135753 0.000004 88 H : 0.121860 -0.000000 89 H : 0.136488 -0.000002 90 H : 0.135610 -0.000002 91 H : 0.132995 0.000035 92 H : 0.133181 0.000027 93 H : 0.123560 0.000014 94 H : 0.141467 0.000012 95 H : 0.121123 0.000011 96 H : 0.140539 -0.000006 97 H : 0.121617 -0.000000 98 H : 0.135579 -0.000003 99 H : 0.134767 -0.000003 100 H : 0.137323 0.000028 101 H : 0.137359 0.000033 102 H : 0.121115 0.000015 103 H : 0.134179 0.000009 104 H : 0.122974 0.000011 105 H : 0.134996 0.000019 106 H : 0.140915 -0.000033 107 H : 0.140581 -0.000009 108 H : 0.120596 0.000005 109 H : 0.133097 0.000031 110 H : 0.132931 0.000029 111 H : 0.123465 0.000013 112 H : 0.121981 -0.000000 113 H : 0.135258 -0.000002 114 H : 0.136412 -0.000002 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.701830 s : 6.701830 pz : 4.207201 p : 12.595016 px : 4.200901 py : 4.186915 dz2 : 1.299642 d : 6.033248 dxz : 1.227320 dyz : 1.157597 dx2y2 : 1.339019 dxy : 1.009669 f0 : 0.002447 f : 0.009955 f+1 : 0.001681 f-1 : 0.001436 f+2 : 0.001586 f-2 : 0.000069 f+3 : 0.001344 f-3 : 0.001392 g0 : 0.000016 g : 0.000054 g+1 : 0.000010 g-1 : 0.000008 g+2 : 0.000004 g-2 : 0.000000 g+3 : 0.000003 g-3 : 0.000003 g+4 : 0.000008 g-4 : 0.000002 1 O s : 3.836519 s : 3.836519 pz : 1.610600 p : 4.875000 px : 1.768179 py : 1.496221 dz2 : 0.003839 d : 0.015813 dxz : 0.001665 dyz : 0.004436 dx2y2 : 0.003958 dxy : 0.001914 f0 : 0.000264 f : 0.001093 f+1 : 0.000109 f-1 : 0.000091 f+2 : 0.000262 f-2 : 0.000093 f+3 : 0.000129 f-3 : 0.000144 2 H s : 0.623125 s : 0.623125 pz : 0.016395 p : 0.049325 px : 0.015552 py : 0.017379 3 N s : 3.681647 s : 3.681647 pz : 1.384329 p : 3.729243 px : 1.215499 py : 1.129415 dz2 : 0.005264 d : 0.060221 dxz : 0.010906 dyz : 0.013460 dx2y2 : 0.016294 dxy : 0.014298 f0 : 0.000796 f : 0.004049 f+1 : 0.000450 f-1 : 0.000543 f+2 : 0.000145 f-2 : 0.000632 f+3 : 0.000630 f-3 : 0.000853 4 N s : 3.695837 s : 3.695837 pz : 1.394183 p : 3.735786 px : 1.131634 py : 1.209968 dz2 : 0.005184 d : 0.059895 dxz : 0.013466 dyz : 0.010639 dx2y2 : 0.016278 dxy : 0.014328 f0 : 0.000784 f : 0.004020 f+1 : 0.000539 f-1 : 0.000450 f+2 : 0.000144 f-2 : 0.000631 f+3 : 0.000848 f-3 : 0.000625 5 N s : 3.687142 s : 3.687142 pz : 1.383862 p : 3.730260 px : 1.217282 py : 1.129116 dz2 : 0.005300 d : 0.060278 dxz : 0.010999 dyz : 0.013383 dx2y2 : 0.016275 dxy : 0.014321 f0 : 0.000790 f : 0.004051 f+1 : 0.000450 f-1 : 0.000548 f+2 : 0.000151 f-2 : 0.000634 f+3 : 0.000628 f-3 : 0.000850 6 N s : 3.690301 s : 3.690301 pz : 1.389729 p : 3.738542 px : 1.133964 py : 1.214849 dz2 : 0.005193 d : 0.060078 dxz : 0.013471 dyz : 0.010788 dx2y2 : 0.016354 dxy : 0.014272 f0 : 0.000786 f : 0.004044 f+1 : 0.000546 f-1 : 0.000450 f+2 : 0.000153 f-2 : 0.000634 f+3 : 0.000850 f-3 : 0.000625 7 C s : 2.986598 s : 2.986598 pz : 0.969209 p : 2.687786 px : 0.843650 py : 0.874927 dz2 : 0.004104 d : 0.062198 dxz : 0.008784 dyz : 0.010403 dx2y2 : 0.018316 dxy : 0.020590 8 C s : 2.983577 s : 2.983577 pz : 0.969392 p : 2.687785 px : 0.840673 py : 0.877720 dz2 : 0.004112 d : 0.062178 dxz : 0.008730 dyz : 0.010590 dx2y2 : 0.018196 dxy : 0.020549 9 C s : 3.179321 s : 3.179321 pz : 0.990793 p : 2.866950 px : 0.938152 py : 0.938005 dz2 : 0.003275 d : 0.041101 dxz : 0.006332 dyz : 0.006358 dx2y2 : 0.013788 dxy : 0.011348 10 C s : 2.986976 s : 2.986976 pz : 0.969177 p : 2.686802 px : 0.874371 py : 0.843255 dz2 : 0.004125 d : 0.062209 dxz : 0.010405 dyz : 0.008816 dx2y2 : 0.018288 dxy : 0.020575 11 C s : 2.984046 s : 2.984046 pz : 0.969710 p : 2.687580 px : 0.878102 py : 0.839769 dz2 : 0.004168 d : 0.062128 dxz : 0.010594 dyz : 0.008759 dx2y2 : 0.018114 dxy : 0.020492 12 C s : 3.191406 s : 3.191406 pz : 0.989163 p : 2.844972 px : 0.927088 py : 0.928721 dz2 : 0.003188 d : 0.041088 dxz : 0.006259 dyz : 0.006270 dx2y2 : 0.013844 dxy : 0.011528 13 C s : 2.983129 s : 2.983129 pz : 0.970315 p : 2.690333 px : 0.841624 py : 0.878394 dz2 : 0.004157 d : 0.062183 dxz : 0.008738 dyz : 0.010600 dx2y2 : 0.018183 dxy : 0.020505 14 C s : 2.988407 s : 2.988407 pz : 0.968537 p : 2.687953 px : 0.844730 py : 0.874686 dz2 : 0.004156 d : 0.062265 dxz : 0.008834 dyz : 0.010396 dx2y2 : 0.018314 dxy : 0.020565 15 C s : 3.179317 s : 3.179317 pz : 0.993213 p : 2.866528 px : 0.934700 py : 0.938615 dz2 : 0.003265 d : 0.041098 dxz : 0.006371 dyz : 0.006310 dx2y2 : 0.013798 dxy : 0.011354 16 C s : 2.987315 s : 2.987315 pz : 0.970297 p : 2.685039 px : 0.873000 py : 0.841743 dz2 : 0.004061 d : 0.062082 dxz : 0.010439 dyz : 0.008767 dx2y2 : 0.018241 dxy : 0.020574 17 C s : 2.983432 s : 2.983432 pz : 0.967250 p : 2.683750 px : 0.878125 py : 0.838375 dz2 : 0.004148 d : 0.062005 dxz : 0.010555 dyz : 0.008741 dx2y2 : 0.018078 dxy : 0.020484 18 C s : 3.192092 s : 3.192092 pz : 0.990266 p : 2.848841 px : 0.929258 py : 0.929317 dz2 : 0.003205 d : 0.041066 dxz : 0.006271 dyz : 0.006290 dx2y2 : 0.013833 dxy : 0.011469 19 C s : 3.333757 s : 3.333757 pz : 1.001022 p : 2.751003 px : 0.902264 py : 0.847717 dz2 : 0.003547 d : 0.036461 dxz : 0.003871 dyz : 0.005814 dx2y2 : 0.010376 dxy : 0.012852 20 C s : 3.335728 s : 3.335728 pz : 1.002691 p : 2.753243 px : 0.900250 py : 0.850302 dz2 : 0.003628 d : 0.036507 dxz : 0.003812 dyz : 0.005750 dx2y2 : 0.010380 dxy : 0.012938 21 C s : 3.336191 s : 3.336191 pz : 1.001904 p : 2.752046 px : 0.850380 py : 0.899763 dz2 : 0.003658 d : 0.036502 dxz : 0.005718 dyz : 0.003829 dx2y2 : 0.010378 dxy : 0.012920 22 C s : 3.333607 s : 3.333607 pz : 0.999039 p : 2.750721 px : 0.847892 py : 0.903790 dz2 : 0.003547 d : 0.036474 dxz : 0.005818 dyz : 0.003917 dx2y2 : 0.010375 dxy : 0.012818 23 C s : 3.333266 s : 3.333266 pz : 0.999631 p : 2.749550 px : 0.903355 py : 0.846564 dz2 : 0.003541 d : 0.036474 dxz : 0.003913 dyz : 0.005830 dx2y2 : 0.010378 dxy : 0.012812 24 C s : 3.335688 s : 3.335688 pz : 1.003249 p : 2.753284 px : 0.899550 py : 0.850485 dz2 : 0.003662 d : 0.036496 dxz : 0.003816 dyz : 0.005720 dx2y2 : 0.010367 dxy : 0.012932 25 C s : 3.335602 s : 3.335602 pz : 1.001297 p : 2.751919 px : 0.850129 py : 0.900494 dz2 : 0.003626 d : 0.036522 dxz : 0.005747 dyz : 0.003827 dx2y2 : 0.010390 dxy : 0.012932 26 C s : 3.333526 s : 3.333526 pz : 0.999605 p : 2.750729 px : 0.848442 py : 0.902682 dz2 : 0.003549 d : 0.036494 dxz : 0.005814 dyz : 0.003885 dx2y2 : 0.010390 dxy : 0.012856 27 H s : 0.903360 s : 0.903360 28 H s : 0.903612 s : 0.903612 29 H s : 0.903266 s : 0.903266 30 H s : 0.902982 s : 0.902982 31 H s : 0.903366 s : 0.903366 32 H s : 0.903383 s : 0.903383 33 H s : 0.903029 s : 0.903029 34 H s : 0.902772 s : 0.902772 35 C s : 3.123678 s : 3.123678 pz : 0.970675 p : 2.970423 px : 1.000081 py : 0.999667 dz2 : 0.010432 d : 0.040207 dxz : 0.009629 dyz : 0.009660 dx2y2 : 0.004738 dxy : 0.005748 36 C s : 3.043961 s : 3.043961 pz : 1.033867 p : 2.921133 px : 0.943271 py : 0.943995 dz2 : 0.010738 d : 0.042967 dxz : 0.009896 dyz : 0.009898 dx2y2 : 0.007280 dxy : 0.005155 37 C s : 3.378829 s : 3.378829 pz : 0.869109 p : 2.828622 px : 0.978679 py : 0.980834 dz2 : 0.008212 d : 0.034868 dxz : 0.008710 dyz : 0.008677 dx2y2 : 0.004548 dxy : 0.004720 38 C s : 2.995643 s : 2.995643 pz : 0.958559 p : 2.899175 px : 0.970895 py : 0.969720 dz2 : 0.010464 d : 0.043862 dxz : 0.010614 dyz : 0.010531 dx2y2 : 0.006593 dxy : 0.005659 39 C s : 3.385331 s : 3.385331 pz : 0.823864 p : 2.823386 px : 0.998142 py : 1.001381 dz2 : 0.010218 d : 0.034850 dxz : 0.006892 dyz : 0.006907 dx2y2 : 0.005720 dxy : 0.005114 40 C s : 3.039731 s : 3.039731 pz : 1.043816 p : 2.921108 px : 0.938078 py : 0.939214 dz2 : 0.011174 d : 0.043080 dxz : 0.009696 dyz : 0.009693 dx2y2 : 0.007282 dxy : 0.005235 41 C s : 3.118945 s : 3.118945 pz : 0.967289 p : 2.964524 px : 0.998355 py : 0.998880 dz2 : 0.010484 d : 0.040207 dxz : 0.009620 dyz : 0.009571 dx2y2 : 0.004777 dxy : 0.005754 42 C s : 3.040538 s : 3.040538 pz : 1.041065 p : 2.920615 px : 0.939372 py : 0.940178 dz2 : 0.011181 d : 0.043076 dxz : 0.009731 dyz : 0.009648 dx2y2 : 0.007261 dxy : 0.005255 43 C s : 3.047161 s : 3.047161 pz : 1.030800 p : 2.922582 px : 0.944986 py : 0.946796 dz2 : 0.010671 d : 0.042983 dxz : 0.009971 dyz : 0.009920 dx2y2 : 0.007282 dxy : 0.005141 44 C s : 3.378227 s : 3.378227 pz : 0.876468 p : 2.830254 px : 0.976431 py : 0.977355 dz2 : 0.008077 d : 0.034869 dxz : 0.008863 dyz : 0.008837 dx2y2 : 0.004371 dxy : 0.004720 45 C s : 2.995499 s : 2.995499 pz : 0.957005 p : 2.898010 px : 0.970835 py : 0.970170 dz2 : 0.010458 d : 0.043852 dxz : 0.010645 dyz : 0.010504 dx2y2 : 0.006569 dxy : 0.005676 46 C s : 3.383472 s : 3.383472 pz : 0.823108 p : 2.826538 px : 0.999496 py : 1.003934 dz2 : 0.010493 d : 0.034845 dxz : 0.006785 dyz : 0.006558 dx2y2 : 0.005829 dxy : 0.005180 47 C s : 3.125448 s : 3.125448 pz : 0.970914 p : 2.972483 px : 1.001473 py : 1.000096 dz2 : 0.010410 d : 0.040228 dxz : 0.009695 dyz : 0.009658 dx2y2 : 0.004720 dxy : 0.005745 48 C s : 3.041782 s : 3.041782 pz : 1.040494 p : 2.916203 px : 0.938915 py : 0.936794 dz2 : 0.011174 d : 0.042966 dxz : 0.009732 dyz : 0.009645 dx2y2 : 0.007190 dxy : 0.005224 49 C s : 3.380300 s : 3.380300 pz : 0.832511 p : 2.832125 px : 1.002838 py : 0.996776 dz2 : 0.010057 d : 0.034933 dxz : 0.007166 dyz : 0.006974 dx2y2 : 0.005672 dxy : 0.005064 50 C s : 2.993596 s : 2.993596 pz : 0.965283 p : 2.903980 px : 0.968520 py : 0.970177 dz2 : 0.010677 d : 0.043926 dxz : 0.010413 dyz : 0.010472 dx2y2 : 0.006790 dxy : 0.005575 51 C s : 3.388243 s : 3.388243 pz : 0.851952 p : 2.810653 px : 0.981472 py : 0.977230 dz2 : 0.008275 d : 0.034823 dxz : 0.008575 dyz : 0.008570 dx2y2 : 0.004659 dxy : 0.004743 52 C s : 3.040298 s : 3.040298 pz : 1.038440 p : 2.925413 px : 0.944461 py : 0.942513 dz2 : 0.010766 d : 0.043104 dxz : 0.009922 dyz : 0.009877 dx2y2 : 0.007374 dxy : 0.005164 53 C s : 3.119287 s : 3.119287 pz : 0.967958 p : 2.965576 px : 0.999302 py : 0.998316 dz2 : 0.010496 d : 0.040211 dxz : 0.009574 dyz : 0.009596 dx2y2 : 0.004787 dxy : 0.005758 54 C s : 3.047111 s : 3.047111 pz : 1.030044 p : 2.921774 px : 0.946672 py : 0.945059 dz2 : 0.010660 d : 0.042993 dxz : 0.009943 dyz : 0.009965 dx2y2 : 0.007287 dxy : 0.005138 55 C s : 3.378230 s : 3.378230 pz : 0.877847 p : 2.830825 px : 0.976777 py : 0.976201 dz2 : 0.008056 d : 0.034868 dxz : 0.008882 dyz : 0.008869 dx2y2 : 0.004340 dxy : 0.004722 56 C s : 2.995341 s : 2.995341 pz : 0.957064 p : 2.898049 px : 0.970018 py : 0.970967 dz2 : 0.010461 d : 0.043851 dxz : 0.010519 dyz : 0.010629 dx2y2 : 0.006564 dxy : 0.005678 57 C s : 3.383449 s : 3.383449 pz : 0.823040 p : 2.827483 px : 1.005165 py : 0.999278 dz2 : 0.010543 d : 0.034845 dxz : 0.006550 dyz : 0.006715 dx2y2 : 0.005846 dxy : 0.005191 58 C s : 3.040693 s : 3.040693 pz : 1.040036 p : 2.920500 px : 0.940717 py : 0.939747 dz2 : 0.011188 d : 0.043092 dxz : 0.009674 dyz : 0.009702 dx2y2 : 0.007266 dxy : 0.005261 59 C s : 3.006042 s : 3.006042 pz : 1.040551 p : 3.193767 px : 1.076420 py : 1.076796 dz2 : 0.008595 d : 0.030062 dxz : 0.004649 dyz : 0.004634 dx2y2 : 0.010055 dxy : 0.002130 60 C s : 3.065939 s : 3.065939 pz : 1.075727 p : 3.167147 px : 1.046742 py : 1.044679 dz2 : 0.002990 d : 0.029884 dxz : 0.006709 dyz : 0.008180 dx2y2 : 0.004772 dxy : 0.007233 61 H s : 0.935798 s : 0.935798 62 C s : 3.000074 s : 3.000074 pz : 1.026406 p : 3.189049 px : 1.081154 py : 1.081489 dz2 : 0.007165 d : 0.030044 dxz : 0.006265 dyz : 0.006136 dx2y2 : 0.007670 dxy : 0.002809 63 H s : 0.940079 s : 0.940079 64 C s : 3.001342 s : 3.001342 pz : 1.041793 p : 3.194934 px : 1.076431 py : 1.076710 dz2 : 0.008234 d : 0.030084 dxz : 0.005037 dyz : 0.005001 dx2y2 : 0.009782 dxy : 0.002030 65 H s : 0.939135 s : 0.939135 66 C s : 3.064627 s : 3.064627 pz : 1.071123 p : 3.163444 px : 1.047517 py : 1.044804 dz2 : 0.006749 d : 0.029925 dxz : 0.002544 dyz : 0.007225 dx2y2 : 0.007288 dxy : 0.006120 67 H s : 0.943179 s : 0.943179 68 C s : 2.997489 s : 2.997489 pz : 1.029550 p : 3.191347 px : 1.081121 py : 1.080676 dz2 : 0.007297 d : 0.030041 dxz : 0.005962 dyz : 0.006062 dx2y2 : 0.008259 dxy : 0.002461 69 C s : 2.999784 s : 2.999784 pz : 1.026569 p : 3.189084 px : 1.081166 py : 1.081348 dz2 : 0.007174 d : 0.030041 dxz : 0.006055 dyz : 0.006314 dx2y2 : 0.007730 dxy : 0.002768 70 H s : 0.940055 s : 0.940055 71 C s : 3.065849 s : 3.065849 pz : 1.076289 p : 3.167463 px : 1.044472 py : 1.046702 dz2 : 0.003016 d : 0.029878 dxz : 0.007934 dyz : 0.006904 dx2y2 : 0.004819 dxy : 0.007204 72 H s : 0.935771 s : 0.935771 73 C s : 3.007579 s : 3.007579 pz : 1.042007 p : 3.194867 px : 1.076074 py : 1.076786 dz2 : 0.008554 d : 0.030070 dxz : 0.004776 dyz : 0.004589 dx2y2 : 0.010037 dxy : 0.002114 74 C s : 3.002628 s : 3.002628 pz : 1.041865 p : 3.194170 px : 1.075890 py : 1.076415 dz2 : 0.008362 d : 0.030091 dxz : 0.004854 dyz : 0.004925 dx2y2 : 0.009890 dxy : 0.002062 75 C s : 3.064245 s : 3.064245 pz : 1.075916 p : 3.166083 px : 1.044524 py : 1.045643 dz2 : 0.003462 d : 0.029888 dxz : 0.007993 dyz : 0.006200 dx2y2 : 0.005164 dxy : 0.007068 76 H s : 0.936729 s : 0.936729 77 C s : 2.998903 s : 2.998903 pz : 1.028777 p : 3.191048 px : 1.080954 py : 1.081317 dz2 : 0.007243 d : 0.030037 dxz : 0.006120 dyz : 0.006054 dx2y2 : 0.008064 dxy : 0.002557 78 H s : 0.940878 s : 0.940878 79 H s : 0.876214 s : 0.876214 80 H s : 0.864523 s : 0.864523 81 H s : 0.868698 s : 0.868698 82 H s : 0.863513 s : 0.863513 83 H s : 0.878920 s : 0.878920 84 H s : 0.863496 s : 0.863496 85 H s : 0.877549 s : 0.877549 86 H s : 0.865033 s : 0.865033 87 H s : 0.864247 s : 0.864247 88 H s : 0.878140 s : 0.878140 89 H s : 0.863512 s : 0.863512 90 H s : 0.864390 s : 0.864390 91 H s : 0.867005 s : 0.867005 92 H s : 0.866819 s : 0.866819 93 H s : 0.876440 s : 0.876440 94 H s : 0.858533 s : 0.858533 95 H s : 0.878877 s : 0.878877 96 H s : 0.859461 s : 0.859461 97 H s : 0.878383 s : 0.878383 98 H s : 0.864421 s : 0.864421 99 H s : 0.865233 s : 0.865233 100 H s : 0.862677 s : 0.862677 101 H s : 0.862641 s : 0.862641 102 H s : 0.878885 s : 0.878885 103 H s : 0.865821 s : 0.865821 104 H s : 0.877026 s : 0.877026 105 H s : 0.865004 s : 0.865004 106 H s : 0.859085 s : 0.859085 107 H s : 0.859419 s : 0.859419 108 H s : 0.879404 s : 0.879404 109 H s : 0.866903 s : 0.866903 110 H s : 0.867069 s : 0.867069 111 H s : 0.876535 s : 0.876535 112 H s : 0.878019 s : 0.878019 113 H s : 0.864742 s : 0.864742 114 H s : 0.863588 s : 0.863588 SPIN 0 Fes : 0.063175 s : 0.063175 pz : 0.019675 p : 0.030190 px : 0.000562 py : 0.009953 dz2 : 0.716648 d : 4.065678 dxz : 0.799597 dyz : 0.866256 dx2y2 : 0.709928 dxy : 0.973249 f0 : 0.000068 f : 0.000530 f+1 : 0.000144 f-1 : 0.000073 f+2 : 0.000235 f-2 : 0.000001 f+3 : 0.000005 f-3 : 0.000002 g0 : -0.000001 g : -0.000002 g+1 : -0.000000 g-1 : -0.000000 g+2 : -0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : -0.000001 g-4 : 0.000000 1 O s : 0.010778 s : 0.010778 pz : 0.127832 p : 0.311416 px : 0.138203 py : 0.045382 dz2 : 0.000445 d : 0.001469 dxz : 0.000216 dyz : 0.000606 dx2y2 : 0.000083 dxy : 0.000119 f0 : 0.000032 f : 0.000072 f+1 : 0.000011 f-1 : 0.000055 f+2 : -0.000011 f-2 : 0.000001 f+3 : -0.000007 f-3 : -0.000009 2 H s : 0.006110 s : 0.006110 pz : 0.000854 p : 0.002110 px : 0.001061 py : 0.000195 3 N s : 0.023376 s : 0.023376 pz : 0.025626 p : 0.075472 px : 0.047322 py : 0.002525 dz2 : 0.000283 d : 0.002698 dxz : 0.001206 dyz : 0.000077 dx2y2 : 0.000562 dxy : 0.000571 f0 : -0.000013 f : 0.000051 f+1 : -0.000002 f-1 : -0.000006 f+2 : 0.000021 f-2 : 0.000004 f+3 : 0.000021 f-3 : 0.000026 4 N s : 0.024028 s : 0.024028 pz : 0.026541 p : 0.077422 px : 0.003427 py : 0.047455 dz2 : 0.000360 d : 0.002947 dxz : 0.000065 dyz : 0.001355 dx2y2 : 0.000557 dxy : 0.000611 f0 : -0.000013 f : 0.000056 f+1 : -0.000007 f-1 : -0.000002 f+2 : 0.000022 f-2 : 0.000004 f+3 : 0.000027 f-3 : 0.000025 5 N s : 0.020905 s : 0.020905 pz : 0.024938 p : 0.074007 px : 0.046783 py : 0.002286 dz2 : 0.000302 d : 0.002689 dxz : 0.001183 dyz : 0.000074 dx2y2 : 0.000559 dxy : 0.000570 f0 : -0.000012 f : 0.000052 f+1 : -0.000001 f-1 : -0.000006 f+2 : 0.000021 f-2 : 0.000004 f+3 : 0.000021 f-3 : 0.000025 6 N s : 0.022091 s : 0.022091 pz : 0.023770 p : 0.070856 px : 0.002723 py : 0.044363 dz2 : 0.000416 d : 0.002958 dxz : 0.000051 dyz : 0.001302 dx2y2 : 0.000550 dxy : 0.000639 f0 : -0.000011 f : 0.000064 f+1 : -0.000006 f-1 : 0.000001 f+2 : 0.000022 f-2 : 0.000005 f+3 : 0.000027 f-3 : 0.000027 7 C s : -0.001130 s : -0.001130 pz : -0.004034 p : -0.004330 px : 0.000782 py : -0.001078 dz2 : 0.000026 d : 0.000972 dxz : 0.000050 dyz : 0.000380 dx2y2 : 0.000472 dxy : 0.000044 8 C s : -0.001151 s : -0.001151 pz : -0.004103 p : -0.004168 px : 0.000584 py : -0.000648 dz2 : 0.000032 d : 0.000964 dxz : 0.000057 dyz : 0.000295 dx2y2 : 0.000540 dxy : 0.000040 9 C s : 0.003675 s : 0.003675 pz : 0.016935 p : 0.020639 px : 0.001810 py : 0.001893 dz2 : -0.000036 d : -0.000042 dxz : -0.000008 dyz : -0.000016 dx2y2 : 0.000028 dxy : -0.000009 10 C s : -0.001226 s : -0.001226 pz : -0.003113 p : -0.003552 px : -0.001087 py : 0.000648 dz2 : 0.000024 d : 0.000945 dxz : 0.000362 dyz : 0.000056 dx2y2 : 0.000461 dxy : 0.000042 11 C s : -0.001243 s : -0.001243 pz : -0.003723 p : -0.004054 px : -0.000851 py : 0.000521 dz2 : 0.000034 d : 0.000945 dxz : 0.000292 dyz : 0.000061 dx2y2 : 0.000517 dxy : 0.000041 12 C s : 0.002929 s : 0.002929 pz : 0.014210 p : 0.017136 px : 0.001337 py : 0.001589 dz2 : -0.000027 d : -0.000031 dxz : -0.000014 dyz : -0.000022 dx2y2 : 0.000031 dxy : 0.000001 13 C s : -0.001062 s : -0.001062 pz : -0.004408 p : -0.004233 px : 0.000777 py : -0.000602 dz2 : 0.000036 d : 0.000962 dxz : 0.000053 dyz : 0.000298 dx2y2 : 0.000535 dxy : 0.000040 14 C s : -0.001092 s : -0.001092 pz : -0.003872 p : -0.004047 px : 0.000778 py : -0.000952 dz2 : 0.000028 d : 0.000952 dxz : 0.000050 dyz : 0.000363 dx2y2 : 0.000468 dxy : 0.000042 15 C s : 0.003520 s : 0.003520 pz : 0.015711 p : 0.019304 px : 0.001713 py : 0.001880 dz2 : -0.000033 d : -0.000043 dxz : -0.000014 dyz : -0.000015 dx2y2 : 0.000027 dxy : -0.000009 16 C s : -0.001232 s : -0.001232 pz : -0.003435 p : -0.003982 px : -0.001144 py : 0.000596 dz2 : 0.000025 d : 0.000970 dxz : 0.000367 dyz : 0.000059 dx2y2 : 0.000471 dxy : 0.000047 17 C s : -0.001169 s : -0.001169 pz : -0.003893 p : -0.004133 px : -0.000779 py : 0.000540 dz2 : 0.000031 d : 0.000972 dxz : 0.000302 dyz : 0.000069 dx2y2 : 0.000528 dxy : 0.000042 18 C s : 0.002684 s : 0.002684 pz : 0.012480 p : 0.015329 px : 0.001389 py : 0.001459 dz2 : -0.000023 d : -0.000030 dxz : -0.000018 dyz : -0.000021 dx2y2 : 0.000031 dxy : 0.000001 19 C s : 0.001041 s : 0.001041 pz : 0.002141 p : 0.005601 px : 0.003159 py : 0.000302 dz2 : 0.000004 d : 0.000057 dxz : -0.000013 dyz : -0.000004 dx2y2 : 0.000042 dxy : 0.000028 20 C s : 0.000878 s : 0.000878 pz : 0.001500 p : 0.004834 px : 0.003026 py : 0.000309 dz2 : 0.000007 d : 0.000053 dxz : -0.000011 dyz : -0.000002 dx2y2 : 0.000038 dxy : 0.000020 21 C s : 0.001112 s : 0.001112 pz : 0.002768 p : 0.006035 px : 0.000287 py : 0.002979 dz2 : 0.000005 d : 0.000074 dxz : 0.000014 dyz : -0.000006 dx2y2 : 0.000040 dxy : 0.000022 22 C s : 0.001328 s : 0.001328 pz : 0.003653 p : 0.007138 px : 0.000369 py : 0.003116 dz2 : 0.000003 d : 0.000069 dxz : 0.000007 dyz : -0.000009 dx2y2 : 0.000041 dxy : 0.000027 23 C s : 0.001023 s : 0.001023 pz : 0.001993 p : 0.005469 px : 0.003173 py : 0.000302 dz2 : 0.000004 d : 0.000055 dxz : -0.000014 dyz : -0.000005 dx2y2 : 0.000042 dxy : 0.000028 24 C s : 0.000873 s : 0.000873 pz : 0.001444 p : 0.004745 px : 0.002987 py : 0.000314 dz2 : 0.000008 d : 0.000055 dxz : -0.000011 dyz : -0.000000 dx2y2 : 0.000038 dxy : 0.000020 25 C s : 0.001120 s : 0.001120 pz : 0.002902 p : 0.006193 px : 0.000274 py : 0.003018 dz2 : 0.000004 d : 0.000071 dxz : 0.000010 dyz : -0.000006 dx2y2 : 0.000041 dxy : 0.000022 26 C s : 0.001323 s : 0.001323 pz : 0.003705 p : 0.007219 px : 0.000370 py : 0.003144 dz2 : 0.000002 d : 0.000069 dxz : 0.000005 dyz : -0.000009 dx2y2 : 0.000042 dxy : 0.000028 27 H s : 0.000772 s : 0.000772 28 H s : 0.000691 s : 0.000691 29 H s : 0.000615 s : 0.000615 30 H s : 0.000653 s : 0.000653 31 H s : 0.000778 s : 0.000778 32 H s : 0.000698 s : 0.000698 33 H s : 0.000628 s : 0.000628 34 H s : 0.000679 s : 0.000679 35 C s : -0.000610 s : -0.000610 pz : -0.000046 p : -0.000920 px : -0.000436 py : -0.000439 dz2 : 0.000007 d : 0.000098 dxz : 0.000045 dyz : 0.000047 dx2y2 : -0.000002 dxy : 0.000001 36 C s : 0.000067 s : 0.000067 pz : 0.000086 p : 0.000194 px : 0.000053 py : 0.000055 dz2 : -0.000001 d : 0.000001 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000000 37 C s : 0.000001 s : 0.000001 pz : -0.000004 p : 0.000012 px : 0.000008 py : 0.000008 dz2 : 0.000000 d : 0.000001 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 38 C s : -0.000006 s : -0.000006 pz : -0.000006 p : -0.000053 px : -0.000024 py : -0.000024 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 39 C s : -0.000001 s : -0.000001 pz : -0.000002 p : 0.000022 px : 0.000012 py : 0.000012 dz2 : 0.000000 d : 0.000002 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 40 C s : 0.000079 s : 0.000079 pz : 0.000175 p : 0.000275 px : 0.000051 py : 0.000049 dz2 : 0.000001 d : 0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000001 41 C s : -0.000829 s : -0.000829 pz : -0.000003 p : -0.001245 px : -0.000629 py : -0.000614 dz2 : 0.000014 d : 0.000127 dxz : 0.000055 dyz : 0.000054 dx2y2 : -0.000002 dxy : 0.000005 42 C s : 0.000135 s : 0.000135 pz : 0.000250 p : 0.000374 px : 0.000064 py : 0.000060 dz2 : 0.000003 d : 0.000004 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000002 43 C s : 0.000087 s : 0.000087 pz : 0.000132 p : 0.000281 px : 0.000076 py : 0.000072 dz2 : -0.000003 d : -0.000001 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 44 C s : -0.000000 s : -0.000000 pz : -0.000006 p : -0.000020 px : -0.000007 py : -0.000007 dz2 : 0.000000 d : 0.000002 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 45 C s : -0.000003 s : -0.000003 pz : -0.000005 p : -0.000039 px : -0.000017 py : -0.000018 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 46 C s : -0.000003 s : -0.000003 pz : 0.000002 p : 0.000028 px : 0.000014 py : 0.000012 dz2 : 0.000001 d : 0.000003 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 47 C s : -0.000689 s : -0.000689 pz : -0.000140 p : -0.001168 px : -0.000532 py : -0.000497 dz2 : 0.000006 d : 0.000110 dxz : 0.000053 dyz : 0.000053 dx2y2 : -0.000002 dxy : 0.000001 48 C s : 0.000099 s : 0.000099 pz : 0.000188 p : 0.000317 px : 0.000068 py : 0.000061 dz2 : 0.000001 d : 0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000001 49 C s : -0.000002 s : -0.000002 pz : -0.000003 p : 0.000018 px : 0.000012 py : 0.000009 dz2 : 0.000000 d : 0.000002 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 50 C s : -0.000004 s : -0.000004 pz : -0.000007 p : -0.000048 px : -0.000019 py : -0.000022 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 51 C s : -0.000001 s : -0.000001 pz : -0.000005 p : 0.000008 px : 0.000009 py : 0.000005 dz2 : 0.000000 d : 0.000002 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 52 C s : 0.000097 s : 0.000097 pz : 0.000109 p : 0.000268 px : 0.000079 py : 0.000080 dz2 : -0.000001 d : 0.000001 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000001 53 C s : -0.000896 s : -0.000896 pz : -0.000096 p : -0.001450 px : -0.000690 py : -0.000664 dz2 : 0.000017 d : 0.000138 dxz : 0.000059 dyz : 0.000059 dx2y2 : -0.000002 dxy : 0.000006 54 C s : 0.000097 s : 0.000097 pz : 0.000146 p : 0.000337 px : 0.000099 py : 0.000092 dz2 : -0.000003 d : -0.000001 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 55 C s : -0.000003 s : -0.000003 pz : -0.000007 p : -0.000023 px : -0.000010 py : -0.000006 dz2 : 0.000000 d : 0.000002 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 56 C s : -0.000002 s : -0.000002 pz : -0.000005 p : -0.000036 px : -0.000015 py : -0.000016 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 57 C s : -0.000003 s : -0.000003 pz : 0.000001 p : 0.000024 px : 0.000009 py : 0.000014 dz2 : 0.000001 d : 0.000003 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 58 C s : 0.000158 s : 0.000158 pz : 0.000273 p : 0.000422 px : 0.000071 py : 0.000077 dz2 : 0.000003 d : 0.000005 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000002 59 C s : -0.000008 s : -0.000008 pz : 0.000003 p : -0.000017 px : -0.000011 py : -0.000010 dz2 : -0.000000 d : 0.000004 dxz : 0.000002 dyz : 0.000002 dx2y2 : 0.000000 dxy : 0.000001 60 C s : 0.000002 s : 0.000002 pz : 0.000001 p : 0.000004 px : 0.000001 py : 0.000001 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 61 H s : 0.000058 s : 0.000058 62 C s : -0.000076 s : -0.000076 pz : 0.000018 p : 0.000000 px : -0.000010 py : -0.000008 dz2 : 0.000000 d : 0.000004 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000002 63 H s : 0.000036 s : 0.000036 64 C s : -0.000076 s : -0.000076 pz : -0.000022 p : -0.000037 px : -0.000007 py : -0.000009 dz2 : 0.000000 d : 0.000003 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000001 65 H s : 0.000039 s : 0.000039 66 C s : 0.000002 s : 0.000002 pz : 0.000002 p : 0.000005 px : 0.000002 py : 0.000001 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 67 H s : 0.000032 s : 0.000032 68 C s : -0.000052 s : -0.000052 pz : -0.000001 p : -0.000043 px : -0.000018 py : -0.000023 dz2 : 0.000000 d : 0.000003 dxz : 0.000001 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000002 69 C s : -0.000071 s : -0.000071 pz : 0.000020 p : 0.000006 px : -0.000006 py : -0.000009 dz2 : 0.000000 d : 0.000004 dxz : 0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000002 70 H s : 0.000032 s : 0.000032 71 C s : 0.000002 s : 0.000002 pz : 0.000001 p : 0.000004 px : 0.000001 py : 0.000001 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 72 H s : 0.000053 s : 0.000053 73 C s : -0.000046 s : -0.000046 pz : 0.000008 p : -0.000011 px : -0.000015 py : -0.000004 dz2 : -0.000000 d : 0.000004 dxz : 0.000002 dyz : 0.000002 dx2y2 : 0.000000 dxy : 0.000001 74 C s : -0.000075 s : -0.000075 pz : -0.000020 p : -0.000037 px : -0.000009 py : -0.000008 dz2 : 0.000000 d : 0.000003 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000001 75 C s : 0.000002 s : 0.000002 pz : 0.000001 p : 0.000005 px : 0.000002 py : 0.000002 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 76 H s : 0.000035 s : 0.000035 77 C s : -0.000054 s : -0.000054 pz : 0.000018 p : -0.000019 px : -0.000017 py : -0.000020 dz2 : 0.000000 d : 0.000003 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000001 78 H s : 0.000025 s : 0.000025 79 H s : -0.000001 s : -0.000001 80 H s : -0.000003 s : -0.000003 81 H s : -0.000002 s : -0.000002 82 H s : 0.000029 s : 0.000029 83 H s : 0.000015 s : 0.000015 84 H s : 0.000024 s : 0.000024 85 H s : 0.000006 s : 0.000006 86 H s : 0.000008 s : 0.000008 87 H s : 0.000004 s : 0.000004 88 H s : -0.000000 s : -0.000000 89 H s : -0.000002 s : -0.000002 90 H s : -0.000002 s : -0.000002 91 H s : 0.000035 s : 0.000035 92 H s : 0.000027 s : 0.000027 93 H s : 0.000014 s : 0.000014 94 H s : 0.000012 s : 0.000012 95 H s : 0.000011 s : 0.000011 96 H s : -0.000006 s : -0.000006 97 H s : -0.000000 s : -0.000000 98 H s : -0.000003 s : -0.000003 99 H s : -0.000003 s : -0.000003 100 H s : 0.000028 s : 0.000028 101 H s : 0.000033 s : 0.000033 102 H s : 0.000015 s : 0.000015 103 H s : 0.000009 s : 0.000009 104 H s : 0.000011 s : 0.000011 105 H s : 0.000019 s : 0.000019 106 H s : -0.000033 s : -0.000033 107 H s : -0.000009 s : -0.000009 108 H s : 0.000005 s : 0.000005 109 H s : 0.000031 s : 0.000031 110 H s : 0.000029 s : 0.000029 111 H s : 0.000013 s : 0.000013 112 H s : -0.000000 s : -0.000000 113 H s : -0.000002 s : -0.000002 114 H s : -0.000002 s : -0.000002 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.112541 4.110107 1 O : -0.287573 0.314730 2 H : 0.163572 0.013263 3 N : -0.555341 0.111348 4 N : -0.557541 0.112739 5 N : -0.555380 0.109780 6 N : -0.555307 0.107504 7 C : 0.243267 0.000631 8 C : 0.240286 0.000834 9 C : 0.024642 0.016578 10 C : 0.243893 0.001860 11 C : 0.240584 0.001529 12 C : 0.021377 0.013460 13 C : 0.240499 0.000676 14 C : 0.243168 0.000730 15 C : 0.022727 0.015264 16 C : 0.241871 0.001497 17 C : 0.239670 0.001348 18 C : 0.020171 0.011803 19 C : -0.108288 0.005465 20 C : -0.108619 0.004632 21 C : -0.107920 0.005823 22 C : -0.107068 0.006912 23 C : -0.107718 0.005283 24 C : -0.108999 0.004559 25 C : -0.107697 0.006023 26 C : -0.107262 0.007046 27 H : 0.146316 0.000572 28 H : 0.146250 0.000522 29 H : 0.146439 0.000475 30 H : 0.146575 0.000507 31 H : 0.146351 0.000572 32 H : 0.146247 0.000516 33 H : 0.146615 0.000488 34 H : 0.146654 0.000527 35 C : -0.041763 0.000051 36 C : -0.040392 0.000315 37 C : -0.141908 0.000013 38 C : -0.052619 -0.000043 39 C : -0.138933 0.000028 40 C : -0.038532 0.000368 41 C : -0.041409 -0.000019 42 C : -0.037764 0.000584 43 C : -0.041113 0.000401 44 C : -0.142087 -0.000007 45 C : -0.052503 -0.000031 46 C : -0.139178 0.000045 47 C : -0.041889 0.000033 48 C : -0.039060 0.000408 49 C : -0.142342 0.000025 50 C : -0.053099 -0.000037 51 C : -0.138304 0.000012 52 C : -0.039703 0.000379 53 C : -0.041524 -0.000028 54 C : -0.041178 0.000449 55 C : -0.142274 -0.000008 56 C : -0.052518 -0.000027 57 C : -0.139441 0.000043 58 C : -0.037548 0.000626 59 C : -0.333657 0.000022 60 C : -0.330459 0.000002 61 H : 0.131327 0.000043 62 C : -0.331516 0.000090 63 H : 0.130553 0.000026 64 C : -0.333374 0.000058 65 H : 0.130678 0.000029 66 C : -0.328976 0.000002 67 H : 0.130508 0.000023 68 C : -0.331966 0.000024 69 C : -0.331517 0.000088 70 H : 0.130609 0.000023 71 C : -0.330567 0.000002 72 H : 0.131431 0.000040 73 C : -0.333650 0.000033 74 C : -0.333515 0.000052 75 C : -0.330089 0.000002 76 H : 0.131330 0.000026 77 C : -0.331867 0.000046 78 H : 0.130414 0.000019 79 H : 0.130595 0.000000 80 H : 0.139267 -0.000003 81 H : 0.136195 -0.000001 82 H : 0.138202 0.000014 83 H : 0.131165 0.000013 84 H : 0.138246 0.000013 85 H : 0.131491 0.000010 86 H : 0.137117 -0.000004 87 H : 0.136990 -0.000002 88 H : 0.130240 0.000000 89 H : 0.139063 -0.000002 90 H : 0.138151 -0.000002 91 H : 0.136487 0.000020 92 H : 0.136457 0.000016 93 H : 0.131745 0.000014 94 H : 0.139375 0.000001 95 H : 0.130994 0.000015 96 H : 0.138544 -0.000018 97 H : 0.130079 0.000000 98 H : 0.138919 -0.000003 99 H : 0.137873 -0.000002 100 H : 0.138364 0.000010 101 H : 0.138457 0.000013 102 H : 0.131073 0.000012 103 H : 0.136544 -0.000005 104 H : 0.131625 0.000012 105 H : 0.136925 0.000000 106 H : 0.139492 -0.000011 107 H : 0.139399 -0.000006 108 H : 0.130562 0.000013 109 H : 0.136449 0.000020 110 H : 0.136433 0.000018 111 H : 0.131669 0.000014 112 H : 0.130266 0.000000 113 H : 0.137897 -0.000001 114 H : 0.139120 -0.000002 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.311475 s : 6.311475 pz : 4.309421 p : 12.978576 px : 4.338561 py : 4.330594 dz2 : 1.472869 d : 6.800834 dxz : 1.360075 dyz : 1.277201 dx2y2 : 1.591513 dxy : 1.099176 f0 : 0.005980 f : 0.021529 f+1 : 0.003249 f-1 : 0.002789 f+2 : 0.003263 f-2 : 0.000180 f+3 : 0.002983 f-3 : 0.003085 g0 : 0.000046 g : 0.000127 g+1 : 0.000018 g-1 : 0.000016 g+2 : 0.000010 g-2 : 0.000000 g+3 : 0.000008 g-3 : 0.000007 g+4 : 0.000014 g-4 : 0.000007 1 O s : 3.491186 s : 3.491186 pz : 1.570183 p : 4.763974 px : 1.692007 py : 1.501785 dz2 : 0.009837 d : 0.030276 dxz : 0.003788 dyz : 0.008652 dx2y2 : 0.006006 dxy : 0.001992 f0 : 0.000673 f : 0.002137 f+1 : 0.000223 f-1 : 0.000202 f+2 : 0.000492 f-2 : 0.000144 f+3 : 0.000179 f-3 : 0.000223 2 H s : 0.666412 s : 0.666412 pz : 0.047828 p : 0.170016 px : 0.044796 py : 0.077392 3 N s : 3.224619 s : 3.224619 pz : 1.374708 p : 4.064401 px : 1.428020 py : 1.261673 dz2 : 0.023249 d : 0.243054 dxz : 0.023989 dyz : 0.047396 dx2y2 : 0.062686 dxy : 0.085734 f0 : 0.001995 f : 0.023266 f+1 : 0.001602 f-1 : 0.002617 f+2 : 0.000635 f-2 : 0.004138 f+3 : 0.004722 f-3 : 0.007557 4 N s : 3.225137 s : 3.225137 pz : 1.378299 p : 4.066884 px : 1.261642 py : 1.426944 dz2 : 0.023169 d : 0.242438 dxz : 0.047368 dyz : 0.023724 dx2y2 : 0.062581 dxy : 0.085596 f0 : 0.001971 f : 0.023082 f+1 : 0.002593 f-1 : 0.001597 f+2 : 0.000629 f-2 : 0.004117 f+3 : 0.007494 f-3 : 0.004680 5 N s : 3.224593 s : 3.224593 pz : 1.374449 p : 4.064565 px : 1.428188 py : 1.261929 dz2 : 0.023402 d : 0.242937 dxz : 0.024156 dyz : 0.047256 dx2y2 : 0.062547 dxy : 0.085576 f0 : 0.002003 f : 0.023285 f+1 : 0.001610 f-1 : 0.002609 f+2 : 0.000664 f-2 : 0.004142 f+3 : 0.004716 f-3 : 0.007540 6 N s : 3.223343 s : 3.223343 pz : 1.376819 p : 4.065986 px : 1.262009 py : 1.427158 dz2 : 0.023220 d : 0.242763 dxz : 0.047370 dyz : 0.023953 dx2y2 : 0.062649 dxy : 0.085572 f0 : 0.001991 f : 0.023216 f+1 : 0.002601 f-1 : 0.001606 f+2 : 0.000665 f-2 : 0.004138 f+3 : 0.007519 f-3 : 0.004695 7 C s : 2.754020 s : 2.754020 pz : 0.921456 p : 2.854619 px : 0.973361 py : 0.959802 dz2 : 0.009441 d : 0.148093 dxz : 0.017240 dyz : 0.021260 dx2y2 : 0.053310 dxy : 0.046841 8 C s : 2.754824 s : 2.754824 pz : 0.922117 p : 2.856741 px : 0.974147 py : 0.960476 dz2 : 0.009558 d : 0.148150 dxz : 0.017085 dyz : 0.021512 dx2y2 : 0.053227 dxy : 0.046768 9 C s : 2.840588 s : 2.840588 pz : 0.957029 p : 3.029348 px : 1.035907 py : 1.036412 dz2 : 0.007890 d : 0.105423 dxz : 0.013082 dyz : 0.013122 dx2y2 : 0.036317 dxy : 0.035012 10 C s : 2.754023 s : 2.754023 pz : 0.921036 p : 2.854029 px : 0.959479 py : 0.973514 dz2 : 0.009460 d : 0.148055 dxz : 0.021270 dyz : 0.017327 dx2y2 : 0.053229 dxy : 0.046768 11 C s : 2.754814 s : 2.754814 pz : 0.922183 p : 2.856566 px : 0.960253 py : 0.974131 dz2 : 0.009677 d : 0.148036 dxz : 0.021534 dyz : 0.017150 dx2y2 : 0.053000 dxy : 0.046676 12 C s : 2.840998 s : 2.840998 pz : 0.958661 p : 3.032145 px : 1.036577 py : 1.036907 dz2 : 0.007770 d : 0.105480 dxz : 0.012790 dyz : 0.012804 dx2y2 : 0.036575 dxy : 0.035542 13 C s : 2.754720 s : 2.754720 pz : 0.922162 p : 2.856625 px : 0.974142 py : 0.960321 dz2 : 0.009654 d : 0.148156 dxz : 0.017099 dyz : 0.021548 dx2y2 : 0.053192 dxy : 0.046662 14 C s : 2.753994 s : 2.753994 pz : 0.921510 p : 2.854652 px : 0.973401 py : 0.959740 dz2 : 0.009518 d : 0.148187 dxz : 0.017368 dyz : 0.021298 dx2y2 : 0.053284 dxy : 0.046719 15 C s : 2.840571 s : 2.840571 pz : 0.958922 p : 3.031252 px : 1.036175 py : 1.036155 dz2 : 0.007870 d : 0.105450 dxz : 0.013135 dyz : 0.013038 dx2y2 : 0.036371 dxy : 0.035036 16 C s : 2.754545 s : 2.754545 pz : 0.922370 p : 2.855664 px : 0.959662 py : 0.973632 dz2 : 0.009371 d : 0.147921 dxz : 0.021324 dyz : 0.017212 dx2y2 : 0.053126 dxy : 0.046887 17 C s : 2.755251 s : 2.755251 pz : 0.923011 p : 2.857215 px : 0.960302 py : 0.973902 dz2 : 0.009620 d : 0.147865 dxz : 0.021507 dyz : 0.017145 dx2y2 : 0.052873 dxy : 0.046720 18 C s : 2.841003 s : 2.841003 pz : 0.960180 p : 3.033390 px : 1.036420 py : 1.036790 dz2 : 0.007792 d : 0.105435 dxz : 0.012841 dyz : 0.012879 dx2y2 : 0.036573 dxy : 0.035351 19 C s : 2.901716 s : 2.901716 pz : 0.998972 p : 3.117113 px : 1.038035 py : 1.080106 dz2 : 0.007366 d : 0.089459 dxz : 0.007118 dyz : 0.011707 dx2y2 : 0.030851 dxy : 0.032417 20 C s : 2.901605 s : 2.901605 pz : 0.999442 p : 3.117501 px : 1.037966 py : 1.080093 dz2 : 0.007547 d : 0.089513 dxz : 0.007005 dyz : 0.011550 dx2y2 : 0.030815 dxy : 0.032597 21 C s : 2.901512 s : 2.901512 pz : 0.998942 p : 3.116901 px : 1.079784 py : 1.038175 dz2 : 0.007607 d : 0.089507 dxz : 0.011521 dyz : 0.007059 dx2y2 : 0.030776 dxy : 0.032544 22 C s : 2.901638 s : 2.901638 pz : 0.997786 p : 3.115946 px : 1.079711 py : 1.038449 dz2 : 0.007358 d : 0.089484 dxz : 0.011760 dyz : 0.007215 dx2y2 : 0.030821 dxy : 0.032330 23 C s : 2.901678 s : 2.901678 pz : 0.998458 p : 3.116553 px : 1.038039 py : 1.080056 dz2 : 0.007348 d : 0.089486 dxz : 0.007214 dyz : 0.011780 dx2y2 : 0.030831 dxy : 0.032314 24 C s : 2.901535 s : 2.901535 pz : 0.999971 p : 3.117957 px : 1.037846 py : 1.080140 dz2 : 0.007616 d : 0.089507 dxz : 0.007049 dyz : 0.011522 dx2y2 : 0.030748 dxy : 0.032571 25 C s : 2.901479 s : 2.901479 pz : 0.998361 p : 3.116656 px : 1.079887 py : 1.038407 dz2 : 0.007542 d : 0.089563 dxz : 0.011550 dyz : 0.007030 dx2y2 : 0.030845 dxy : 0.032595 26 C s : 2.901565 s : 2.901565 pz : 0.997696 p : 3.116174 px : 1.079865 py : 1.038613 dz2 : 0.007379 d : 0.089523 dxz : 0.011705 dyz : 0.007135 dx2y2 : 0.030867 dxy : 0.032437 27 H s : 0.853684 s : 0.853684 28 H s : 0.853750 s : 0.853750 29 H s : 0.853561 s : 0.853561 30 H s : 0.853425 s : 0.853425 31 H s : 0.853649 s : 0.853649 32 H s : 0.853753 s : 0.853753 33 H s : 0.853385 s : 0.853385 34 H s : 0.853346 s : 0.853346 35 C s : 2.845609 s : 2.845609 pz : 1.067022 p : 3.089659 px : 1.011290 py : 1.011347 dz2 : 0.031297 d : 0.106495 dxz : 0.025129 dyz : 0.025205 dx2y2 : 0.009378 dxy : 0.015486 36 C s : 2.855296 s : 2.855296 pz : 1.049781 p : 3.075165 px : 1.012561 py : 1.012823 dz2 : 0.029747 d : 0.109931 dxz : 0.024967 dyz : 0.025005 dx2y2 : 0.014950 dxy : 0.015261 37 C s : 2.898817 s : 2.898817 pz : 1.063963 p : 3.153626 px : 1.044881 py : 1.044782 dz2 : 0.022980 d : 0.089465 dxz : 0.022247 dyz : 0.022224 dx2y2 : 0.009379 dxy : 0.012635 38 C s : 2.854599 s : 2.854599 pz : 1.093676 p : 3.086679 px : 0.996182 py : 0.996821 dz2 : 0.031321 d : 0.111341 dxz : 0.026915 dyz : 0.026853 dx2y2 : 0.012070 dxy : 0.014181 39 C s : 2.897934 s : 2.897934 pz : 1.063518 p : 3.151536 px : 1.043857 py : 1.044161 dz2 : 0.025871 d : 0.089464 dxz : 0.018252 dyz : 0.018281 dx2y2 : 0.012107 dxy : 0.014952 40 C s : 2.854899 s : 2.854899 pz : 1.053137 p : 3.073317 px : 1.009875 py : 1.010305 dz2 : 0.030368 d : 0.110317 dxz : 0.025564 dyz : 0.025567 dx2y2 : 0.014303 dxy : 0.014513 41 C s : 2.845419 s : 2.845419 pz : 1.065938 p : 3.089459 px : 1.011563 py : 1.011958 dz2 : 0.031382 d : 0.106531 dxz : 0.025135 dyz : 0.024963 dx2y2 : 0.009505 dxy : 0.015546 42 C s : 2.854886 s : 2.854886 pz : 1.053724 p : 3.072602 px : 1.010159 py : 1.008719 dz2 : 0.030413 d : 0.110277 dxz : 0.025772 dyz : 0.025465 dx2y2 : 0.014190 dxy : 0.014436 43 C s : 2.855276 s : 2.855276 pz : 1.049792 p : 3.075817 px : 1.013520 py : 1.012505 dz2 : 0.029707 d : 0.110019 dxz : 0.025082 dyz : 0.024857 dx2y2 : 0.015026 dxy : 0.015347 44 C s : 2.898820 s : 2.898820 pz : 1.064225 p : 3.153835 px : 1.045017 py : 1.044594 dz2 : 0.022874 d : 0.089432 dxz : 0.022728 dyz : 0.022462 dx2y2 : 0.008954 dxy : 0.012414 45 C s : 2.854615 s : 2.854615 pz : 1.092970 p : 3.086547 px : 0.997142 py : 0.996435 dz2 : 0.031211 d : 0.111341 dxz : 0.027072 dyz : 0.026752 dx2y2 : 0.012084 dxy : 0.014222 46 C s : 2.897945 s : 2.897945 pz : 1.063465 p : 3.151776 px : 1.044222 py : 1.044089 dz2 : 0.026351 d : 0.089457 dxz : 0.018012 dyz : 0.017488 dx2y2 : 0.012364 dxy : 0.015241 47 C s : 2.845554 s : 2.845554 pz : 1.067634 p : 3.089792 px : 1.011212 py : 1.010946 dz2 : 0.031263 d : 0.106542 dxz : 0.025287 dyz : 0.025202 dx2y2 : 0.009341 dxy : 0.015449 48 C s : 2.855137 s : 2.855137 pz : 1.053389 p : 3.073808 px : 1.011278 py : 1.009141 dz2 : 0.030415 d : 0.110115 dxz : 0.025643 dyz : 0.025313 dx2y2 : 0.014201 dxy : 0.014542 49 C s : 2.898495 s : 2.898495 pz : 1.063225 p : 3.154229 px : 1.045865 py : 1.045139 dz2 : 0.025686 d : 0.089618 dxz : 0.018820 dyz : 0.018303 dx2y2 : 0.012060 dxy : 0.014749 50 C s : 2.854387 s : 2.854387 pz : 1.093864 p : 3.087229 px : 0.998505 py : 0.994860 dz2 : 0.031787 d : 0.111483 dxz : 0.026806 dyz : 0.026506 dx2y2 : 0.012291 dxy : 0.014093 51 C s : 2.898067 s : 2.898067 pz : 1.063889 p : 3.150793 px : 1.043549 py : 1.043356 dz2 : 0.022952 d : 0.089443 dxz : 0.022193 dyz : 0.021900 dx2y2 : 0.009595 dxy : 0.012803 52 C s : 2.854978 s : 2.854978 pz : 1.049449 p : 3.074516 px : 1.013352 py : 1.011715 dz2 : 0.029727 d : 0.110209 dxz : 0.025187 dyz : 0.024987 dx2y2 : 0.015073 dxy : 0.015236 53 C s : 2.845353 s : 2.845353 pz : 1.065804 p : 3.089612 px : 1.012071 py : 1.011737 dz2 : 0.031404 d : 0.106560 dxz : 0.024992 dyz : 0.025068 dx2y2 : 0.009532 dxy : 0.015563 54 C s : 2.855235 s : 2.855235 pz : 1.049757 p : 3.075884 px : 1.012848 py : 1.013279 dz2 : 0.029704 d : 0.110060 dxz : 0.024925 dyz : 0.025016 dx2y2 : 0.015052 dxy : 0.015363 55 C s : 2.898783 s : 2.898783 pz : 1.064243 p : 3.154065 px : 1.044706 py : 1.045116 dz2 : 0.022863 d : 0.089426 dxz : 0.022600 dyz : 0.022712 dx2y2 : 0.008875 dxy : 0.012376 56 C s : 2.854605 s : 2.854605 pz : 1.092834 p : 3.086563 px : 0.996977 py : 0.996752 dz2 : 0.031200 d : 0.111350 dxz : 0.026837 dyz : 0.026998 dx2y2 : 0.012086 dxy : 0.014229 57 C s : 2.897937 s : 2.897937 pz : 1.063371 p : 3.152041 px : 1.044519 py : 1.044152 dz2 : 0.026439 d : 0.089462 dxz : 0.017494 dyz : 0.017833 dx2y2 : 0.012405 dxy : 0.015291 58 C s : 2.854872 s : 2.854872 pz : 1.053998 p : 3.072358 px : 1.008916 py : 1.009445 dz2 : 0.030446 d : 0.110318 dxz : 0.025569 dyz : 0.025687 dx2y2 : 0.014186 dxy : 0.014430 59 C s : 2.943213 s : 2.943213 pz : 1.084928 p : 3.319928 px : 1.117118 py : 1.117883 dz2 : 0.020143 d : 0.070516 dxz : 0.011279 dyz : 0.011183 dx2y2 : 0.022981 dxy : 0.004930 60 C s : 2.945593 s : 2.945593 pz : 1.123715 p : 3.314549 px : 1.095715 py : 1.095119 dz2 : 0.007246 d : 0.070317 dxz : 0.015414 dyz : 0.019023 dx2y2 : 0.010120 dxy : 0.018514 61 H s : 0.868673 s : 0.868673 62 C s : 2.942160 s : 2.942160 pz : 1.063014 p : 3.318709 px : 1.127991 py : 1.127705 dz2 : 0.018277 d : 0.070647 dxz : 0.014340 dyz : 0.014084 dx2y2 : 0.017525 dxy : 0.006420 63 H s : 0.869447 s : 0.869447 64 C s : 2.943016 s : 2.943016 pz : 1.080996 p : 3.319867 px : 1.119449 py : 1.119422 dz2 : 0.019443 d : 0.070490 dxz : 0.012069 dyz : 0.011989 dx2y2 : 0.022392 dxy : 0.004596 65 H s : 0.869322 s : 0.869322 66 C s : 2.945159 s : 2.945159 pz : 1.123840 p : 3.313282 px : 1.093905 py : 1.095537 dz2 : 0.016461 d : 0.070535 dxz : 0.005424 dyz : 0.016659 dx2y2 : 0.016109 dxy : 0.015882 67 H s : 0.869492 s : 0.869492 68 C s : 2.942387 s : 2.942387 pz : 1.066051 p : 3.319021 px : 1.126357 py : 1.126612 dz2 : 0.018241 d : 0.070559 dxz : 0.013842 dyz : 0.014022 dx2y2 : 0.018892 dxy : 0.005561 69 C s : 2.942158 s : 2.942158 pz : 1.063250 p : 3.318727 px : 1.127454 py : 1.128022 dz2 : 0.018264 d : 0.070633 dxz : 0.013913 dyz : 0.014471 dx2y2 : 0.017665 dxy : 0.006320 70 H s : 0.869391 s : 0.869391 71 C s : 2.945604 s : 2.945604 pz : 1.124025 p : 3.314660 px : 1.094728 py : 1.095907 dz2 : 0.007336 d : 0.070304 dxz : 0.018407 dyz : 0.015871 dx2y2 : 0.010231 dxy : 0.018459 72 H s : 0.868569 s : 0.868569 73 C s : 2.943341 s : 2.943341 pz : 1.084978 p : 3.319781 px : 1.117215 py : 1.117588 dz2 : 0.020055 d : 0.070528 dxz : 0.011539 dyz : 0.011100 dx2y2 : 0.022952 dxy : 0.004883 74 C s : 2.943100 s : 2.943100 pz : 1.082597 p : 3.319899 px : 1.118476 py : 1.118826 dz2 : 0.019672 d : 0.070516 dxz : 0.011677 dyz : 0.011845 dx2y2 : 0.022630 dxy : 0.004693 75 C s : 2.945498 s : 2.945498 pz : 1.124561 p : 3.314239 px : 1.095006 py : 1.094671 dz2 : 0.008498 d : 0.070353 dxz : 0.018512 dyz : 0.014133 dx2y2 : 0.011042 dxy : 0.018168 76 H s : 0.868670 s : 0.868670 77 C s : 2.942406 s : 2.942406 pz : 1.064999 p : 3.318877 px : 1.126868 py : 1.127010 dz2 : 0.018235 d : 0.070584 dxz : 0.014120 dyz : 0.013976 dx2y2 : 0.018450 dxy : 0.005803 78 H s : 0.869586 s : 0.869586 79 H s : 0.869405 s : 0.869405 80 H s : 0.860733 s : 0.860733 81 H s : 0.863805 s : 0.863805 82 H s : 0.861798 s : 0.861798 83 H s : 0.868835 s : 0.868835 84 H s : 0.861754 s : 0.861754 85 H s : 0.868509 s : 0.868509 86 H s : 0.862883 s : 0.862883 87 H s : 0.863010 s : 0.863010 88 H s : 0.869760 s : 0.869760 89 H s : 0.860937 s : 0.860937 90 H s : 0.861849 s : 0.861849 91 H s : 0.863513 s : 0.863513 92 H s : 0.863543 s : 0.863543 93 H s : 0.868255 s : 0.868255 94 H s : 0.860625 s : 0.860625 95 H s : 0.869006 s : 0.869006 96 H s : 0.861456 s : 0.861456 97 H s : 0.869921 s : 0.869921 98 H s : 0.861081 s : 0.861081 99 H s : 0.862127 s : 0.862127 100 H s : 0.861636 s : 0.861636 101 H s : 0.861543 s : 0.861543 102 H s : 0.868927 s : 0.868927 103 H s : 0.863456 s : 0.863456 104 H s : 0.868375 s : 0.868375 105 H s : 0.863075 s : 0.863075 106 H s : 0.860508 s : 0.860508 107 H s : 0.860601 s : 0.860601 108 H s : 0.869438 s : 0.869438 109 H s : 0.863551 s : 0.863551 110 H s : 0.863567 s : 0.863567 111 H s : 0.868331 s : 0.868331 112 H s : 0.869734 s : 0.869734 113 H s : 0.862103 s : 0.862103 114 H s : 0.860880 s : 0.860880 SPIN 0 Fes : 0.009880 s : 0.009880 pz : 0.032432 p : 0.044987 px : 0.003637 py : 0.008917 dz2 : 0.706180 d : 4.053367 dxz : 0.798189 dyz : 0.861268 dx2y2 : 0.725531 dxy : 0.962199 f0 : 0.000559 f : 0.001867 f+1 : 0.000336 f-1 : 0.000147 f+2 : 0.000765 f-2 : 0.000006 f+3 : 0.000035 f-3 : 0.000019 g0 : 0.000002 g : 0.000005 g+1 : 0.000000 g-1 : -0.000000 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000001 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.013736 s : 0.013736 pz : 0.117319 p : 0.291358 px : 0.131092 py : 0.042948 dz2 : 0.003174 d : 0.009101 dxz : 0.002042 dyz : 0.003552 dx2y2 : 0.000183 dxy : 0.000151 f0 : 0.000248 f : 0.000535 f+1 : 0.000128 f-1 : 0.000144 f+2 : 0.000009 f-2 : 0.000013 f+3 : -0.000003 f-3 : -0.000004 2 H s : 0.004619 s : 0.004619 pz : 0.003813 p : 0.008644 px : 0.003797 py : 0.001034 3 N s : 0.018278 s : 0.018278 pz : 0.025996 p : 0.084401 px : 0.054376 py : 0.004029 dz2 : 0.001774 d : 0.008049 dxz : 0.003098 dyz : 0.000125 dx2y2 : 0.001022 dxy : 0.002029 f0 : 0.000006 f : 0.000620 f+1 : 0.000033 f-1 : -0.000015 f+2 : 0.000114 f-2 : 0.000015 f+3 : 0.000392 f-3 : 0.000076 4 N s : 0.018140 s : 0.018140 pz : 0.027149 p : 0.085331 px : 0.004021 py : 0.054161 dz2 : 0.001904 d : 0.008624 dxz : 0.000088 dyz : 0.003426 dx2y2 : 0.001067 dxy : 0.002139 f0 : 0.000006 f : 0.000644 f+1 : -0.000016 f-1 : 0.000036 f+2 : 0.000121 f-2 : 0.000014 f+3 : 0.000080 f-3 : 0.000402 5 N s : 0.018035 s : 0.018035 pz : 0.025211 p : 0.083120 px : 0.053844 py : 0.004065 dz2 : 0.001759 d : 0.008007 dxz : 0.003107 dyz : 0.000137 dx2y2 : 0.001000 dxy : 0.002004 f0 : 0.000008 f : 0.000618 f+1 : 0.000035 f-1 : -0.000014 f+2 : 0.000116 f-2 : 0.000016 f+3 : 0.000385 f-3 : 0.000073 6 N s : 0.017184 s : 0.017184 pz : 0.024417 p : 0.080938 px : 0.003906 py : 0.052615 dz2 : 0.002010 d : 0.008724 dxz : 0.000102 dyz : 0.003428 dx2y2 : 0.001001 dxy : 0.002183 f0 : 0.000014 f : 0.000658 f+1 : -0.000013 f-1 : 0.000044 f+2 : 0.000125 f-2 : 0.000016 f+3 : 0.000079 f-3 : 0.000391 7 C s : 0.000256 s : 0.000256 pz : -0.002989 p : -0.002073 px : 0.000829 py : 0.000088 dz2 : 0.000118 d : 0.002448 dxz : 0.000130 dyz : 0.000790 dx2y2 : 0.001238 dxy : 0.000172 8 C s : 0.000327 s : 0.000327 pz : -0.003274 p : -0.001903 px : 0.000979 py : 0.000392 dz2 : 0.000102 d : 0.002411 dxz : 0.000154 dyz : 0.000645 dx2y2 : 0.001362 dxy : 0.000149 9 C s : 0.000482 s : 0.000482 pz : 0.014213 p : 0.016199 px : 0.001001 py : 0.000986 dz2 : -0.000042 d : -0.000104 dxz : -0.000024 dyz : -0.000040 dx2y2 : 0.000028 dxy : -0.000026 10 C s : 0.000351 s : 0.000351 pz : -0.002012 p : -0.000868 px : 0.000198 py : 0.000947 dz2 : 0.000108 d : 0.002377 dxz : 0.000756 dyz : 0.000140 dx2y2 : 0.001213 dxy : 0.000160 11 C s : 0.000379 s : 0.000379 pz : -0.002662 p : -0.001206 px : 0.000386 py : 0.001069 dz2 : 0.000105 d : 0.002356 dxz : 0.000636 dyz : 0.000160 dx2y2 : 0.001313 dxy : 0.000143 12 C s : 0.000392 s : 0.000392 pz : 0.011747 p : 0.013144 px : 0.000694 py : 0.000703 dz2 : -0.000031 d : -0.000076 dxz : -0.000039 dyz : -0.000054 dx2y2 : 0.000043 dxy : 0.000006 13 C s : 0.000334 s : 0.000334 pz : -0.003440 p : -0.002051 px : 0.001011 py : 0.000379 dz2 : 0.000108 d : 0.002392 dxz : 0.000145 dyz : 0.000650 dx2y2 : 0.001344 dxy : 0.000146 14 C s : 0.000264 s : 0.000264 pz : -0.002852 p : -0.001931 px : 0.000822 py : 0.000099 dz2 : 0.000122 d : 0.002397 dxz : 0.000129 dyz : 0.000752 dx2y2 : 0.001229 dxy : 0.000165 15 C s : 0.000435 s : 0.000435 pz : 0.013091 p : 0.014935 px : 0.000881 py : 0.000963 dz2 : -0.000037 d : -0.000106 dxz : -0.000034 dyz : -0.000038 dx2y2 : 0.000029 dxy : -0.000026 16 C s : 0.000306 s : 0.000306 pz : -0.002334 p : -0.001252 px : 0.000166 py : 0.000916 dz2 : 0.000111 d : 0.002442 dxz : 0.000769 dyz : 0.000155 dx2y2 : 0.001236 dxy : 0.000172 17 C s : 0.000351 s : 0.000351 pz : -0.002867 p : -0.001429 px : 0.000399 py : 0.001039 dz2 : 0.000103 d : 0.002426 dxz : 0.000651 dyz : 0.000180 dx2y2 : 0.001342 dxy : 0.000149 18 C s : 0.000340 s : 0.000340 pz : 0.010211 p : 0.011534 px : 0.000667 py : 0.000656 dz2 : -0.000026 d : -0.000071 dxz : -0.000045 dyz : -0.000051 dx2y2 : 0.000045 dxy : 0.000006 19 C s : 0.001057 s : 0.001057 pz : 0.001843 p : 0.004238 px : 0.002143 py : 0.000252 dz2 : 0.000027 d : 0.000171 dxz : -0.000033 dyz : -0.000006 dx2y2 : 0.000145 dxy : 0.000038 20 C s : 0.000963 s : 0.000963 pz : 0.001245 p : 0.003504 px : 0.001985 py : 0.000274 dz2 : 0.000034 d : 0.000166 dxz : -0.000028 dyz : -0.000001 dx2y2 : 0.000135 dxy : 0.000025 21 C s : 0.000967 s : 0.000967 pz : 0.002408 p : 0.004643 px : 0.000274 py : 0.001962 dz2 : 0.000030 d : 0.000213 dxz : 0.000028 dyz : -0.000011 dx2y2 : 0.000137 dxy : 0.000028 22 C s : 0.001058 s : 0.001058 pz : 0.003230 p : 0.005658 px : 0.000318 py : 0.002110 dz2 : 0.000026 d : 0.000197 dxz : 0.000013 dyz : -0.000017 dx2y2 : 0.000139 dxy : 0.000036 23 C s : 0.001040 s : 0.001040 pz : 0.001692 p : 0.004078 px : 0.002139 py : 0.000248 dz2 : 0.000027 d : 0.000165 dxz : -0.000033 dyz : -0.000010 dx2y2 : 0.000144 dxy : 0.000037 24 C s : 0.000956 s : 0.000956 pz : 0.001190 p : 0.003437 px : 0.001968 py : 0.000278 dz2 : 0.000034 d : 0.000166 dxz : -0.000029 dyz : 0.000002 dx2y2 : 0.000134 dxy : 0.000025 25 C s : 0.000998 s : 0.000998 pz : 0.002545 p : 0.004819 px : 0.000267 py : 0.002007 dz2 : 0.000030 d : 0.000207 dxz : 0.000022 dyz : -0.000012 dx2y2 : 0.000139 dxy : 0.000028 26 C s : 0.001093 s : 0.001093 pz : 0.003289 p : 0.005755 px : 0.000318 py : 0.002147 dz2 : 0.000026 d : 0.000199 dxz : 0.000010 dyz : -0.000019 dx2y2 : 0.000144 dxy : 0.000039 27 H s : 0.000572 s : 0.000572 28 H s : 0.000522 s : 0.000522 29 H s : 0.000475 s : 0.000475 30 H s : 0.000507 s : 0.000507 31 H s : 0.000572 s : 0.000572 32 H s : 0.000516 s : 0.000516 33 H s : 0.000488 s : 0.000488 34 H s : 0.000527 s : 0.000527 35 C s : -0.000098 s : -0.000098 pz : 0.000066 p : -0.000127 px : -0.000096 py : -0.000097 dz2 : 0.000025 d : 0.000276 dxz : 0.000117 dyz : 0.000120 dx2y2 : -0.000002 dxy : 0.000016 36 C s : 0.000123 s : 0.000123 pz : 0.000061 p : 0.000194 px : 0.000064 py : 0.000069 dz2 : -0.000004 d : -0.000002 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000002 37 C s : 0.000005 s : 0.000005 pz : -0.000001 p : 0.000004 px : 0.000003 py : 0.000003 dz2 : 0.000000 d : 0.000004 dxz : 0.000002 dyz : 0.000001 dx2y2 : -0.000001 dxy : 0.000001 38 C s : -0.000002 s : -0.000002 pz : 0.000002 p : -0.000041 px : -0.000021 py : -0.000021 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 39 C s : 0.000009 s : 0.000009 pz : 0.000002 p : 0.000013 px : 0.000005 py : 0.000006 dz2 : 0.000001 d : 0.000006 dxz : 0.000003 dyz : 0.000003 dx2y2 : -0.000001 dxy : 0.000000 40 C s : 0.000123 s : 0.000123 pz : 0.000149 p : 0.000245 px : 0.000049 py : 0.000047 dz2 : -0.000001 d : 0.000000 dxz : -0.000002 dyz : -0.000002 dx2y2 : 0.000000 dxy : 0.000005 41 C s : -0.000135 s : -0.000135 pz : 0.000096 p : -0.000245 px : -0.000171 py : -0.000170 dz2 : 0.000045 d : 0.000361 dxz : 0.000145 dyz : 0.000142 dx2y2 : -0.000000 dxy : 0.000029 42 C s : 0.000190 s : 0.000190 pz : 0.000214 p : 0.000390 px : 0.000089 py : 0.000087 dz2 : -0.000000 d : 0.000004 dxz : -0.000002 dyz : -0.000002 dx2y2 : -0.000000 dxy : 0.000009 43 C s : 0.000139 s : 0.000139 pz : 0.000079 p : 0.000270 px : 0.000099 py : 0.000092 dz2 : -0.000007 d : -0.000007 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 44 C s : 0.000005 s : 0.000005 pz : -0.000002 p : -0.000017 px : -0.000008 py : -0.000008 dz2 : 0.000001 d : 0.000006 dxz : 0.000002 dyz : 0.000002 dx2y2 : -0.000000 dxy : 0.000001 45 C s : -0.000002 s : -0.000002 pz : 0.000004 p : -0.000029 px : -0.000017 py : -0.000016 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 46 C s : 0.000016 s : 0.000016 pz : 0.000005 p : 0.000020 px : 0.000008 py : 0.000008 dz2 : 0.000001 d : 0.000009 dxz : 0.000004 dyz : 0.000004 dx2y2 : -0.000001 dxy : 0.000000 47 C s : -0.000108 s : -0.000108 pz : 0.000067 p : -0.000167 px : -0.000119 py : -0.000115 dz2 : 0.000022 d : 0.000308 dxz : 0.000136 dyz : 0.000135 dx2y2 : -0.000002 dxy : 0.000017 48 C s : 0.000132 s : 0.000132 pz : 0.000159 p : 0.000276 px : 0.000062 py : 0.000054 dz2 : -0.000002 d : -0.000000 dxz : -0.000002 dyz : -0.000002 dx2y2 : 0.000000 dxy : 0.000005 49 C s : 0.000009 s : 0.000009 pz : 0.000002 p : 0.000009 px : 0.000005 py : 0.000002 dz2 : 0.000000 d : 0.000007 dxz : 0.000003 dyz : 0.000003 dx2y2 : -0.000001 dxy : 0.000000 50 C s : -0.000002 s : -0.000002 pz : 0.000003 p : -0.000035 px : -0.000018 py : -0.000020 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 51 C s : 0.000006 s : 0.000006 pz : -0.000001 p : 0.000001 px : 0.000003 py : -0.000000 dz2 : 0.000000 d : 0.000005 dxz : 0.000002 dyz : 0.000002 dx2y2 : -0.000001 dxy : 0.000001 52 C s : 0.000133 s : 0.000133 pz : 0.000081 p : 0.000248 px : 0.000079 py : 0.000087 dz2 : -0.000005 d : -0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000003 53 C s : -0.000144 s : -0.000144 pz : 0.000098 p : -0.000272 px : -0.000183 py : -0.000188 dz2 : 0.000050 d : 0.000388 dxz : 0.000152 dyz : 0.000153 dx2y2 : 0.000000 dxy : 0.000033 54 C s : 0.000150 s : 0.000150 pz : 0.000087 p : 0.000306 px : 0.000112 py : 0.000107 dz2 : -0.000008 d : -0.000007 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000001 55 C s : 0.000006 s : 0.000006 pz : -0.000002 p : -0.000020 px : -0.000010 py : -0.000008 dz2 : 0.000001 d : 0.000007 dxz : 0.000002 dyz : 0.000002 dx2y2 : -0.000000 dxy : 0.000001 56 C s : -0.000002 s : -0.000002 pz : 0.000004 p : -0.000025 px : -0.000015 py : -0.000015 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 57 C s : 0.000017 s : 0.000017 pz : 0.000005 p : 0.000017 px : 0.000004 py : 0.000007 dz2 : 0.000002 d : 0.000009 dxz : 0.000004 dyz : 0.000004 dx2y2 : -0.000000 dxy : 0.000000 58 C s : 0.000198 s : 0.000198 pz : 0.000235 p : 0.000424 px : 0.000090 py : 0.000100 dz2 : -0.000000 d : 0.000004 dxz : -0.000003 dyz : -0.000003 dx2y2 : -0.000000 dxy : 0.000010 59 C s : -0.000008 s : -0.000008 pz : 0.000025 p : 0.000018 px : -0.000007 py : 0.000001 dz2 : -0.000000 d : 0.000012 dxz : 0.000005 dyz : 0.000005 dx2y2 : 0.000000 dxy : 0.000002 60 C s : -0.000000 s : -0.000000 pz : 0.000002 p : 0.000003 px : 0.000001 py : 0.000001 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 61 H s : 0.000043 s : 0.000043 62 C s : 0.000018 s : 0.000018 pz : 0.000013 p : 0.000063 px : 0.000025 py : 0.000025 dz2 : 0.000003 d : 0.000009 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000004 63 H s : 0.000026 s : 0.000026 64 C s : 0.000017 s : 0.000017 pz : 0.000014 p : 0.000034 px : 0.000010 py : 0.000009 dz2 : -0.000000 d : 0.000007 dxz : 0.000003 dyz : 0.000003 dx2y2 : 0.000000 dxy : 0.000002 65 H s : 0.000029 s : 0.000029 66 C s : 0.000000 s : 0.000000 pz : 0.000002 p : 0.000003 px : 0.000001 py : 0.000001 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : -0.000000 67 H s : 0.000023 s : 0.000023 68 C s : 0.000005 s : 0.000005 pz : 0.000006 p : 0.000011 px : 0.000002 py : 0.000003 dz2 : 0.000002 d : 0.000007 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000003 69 C s : 0.000018 s : 0.000018 pz : 0.000013 p : 0.000062 px : 0.000023 py : 0.000025 dz2 : 0.000002 d : 0.000008 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000004 70 H s : 0.000023 s : 0.000023 71 C s : -0.000000 s : -0.000000 pz : 0.000002 p : 0.000003 px : 0.000001 py : 0.000001 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : -0.000000 72 H s : 0.000040 s : 0.000040 73 C s : -0.000003 s : -0.000003 pz : 0.000028 p : 0.000025 px : -0.000008 py : 0.000005 dz2 : -0.000000 d : 0.000011 dxz : 0.000005 dyz : 0.000005 dx2y2 : 0.000000 dxy : 0.000002 74 C s : 0.000018 s : 0.000018 pz : 0.000013 p : 0.000027 px : 0.000006 py : 0.000009 dz2 : -0.000000 d : 0.000007 dxz : 0.000003 dyz : 0.000003 dx2y2 : 0.000000 dxy : 0.000002 75 C s : 0.000000 s : 0.000000 pz : 0.000002 p : 0.000003 px : 0.000001 py : 0.000001 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : -0.000000 76 H s : 0.000026 s : 0.000026 77 C s : 0.000012 s : 0.000012 pz : 0.000012 p : 0.000027 px : 0.000006 py : 0.000009 dz2 : 0.000002 d : 0.000007 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000003 78 H s : 0.000019 s : 0.000019 79 H s : 0.000000 s : 0.000000 80 H s : -0.000003 s : -0.000003 81 H s : -0.000001 s : -0.000001 82 H s : 0.000014 s : 0.000014 83 H s : 0.000013 s : 0.000013 84 H s : 0.000013 s : 0.000013 85 H s : 0.000010 s : 0.000010 86 H s : -0.000004 s : -0.000004 87 H s : -0.000002 s : -0.000002 88 H s : 0.000000 s : 0.000000 89 H s : -0.000002 s : -0.000002 90 H s : -0.000002 s : -0.000002 91 H s : 0.000020 s : 0.000020 92 H s : 0.000016 s : 0.000016 93 H s : 0.000014 s : 0.000014 94 H s : 0.000001 s : 0.000001 95 H s : 0.000015 s : 0.000015 96 H s : -0.000018 s : -0.000018 97 H s : 0.000000 s : 0.000000 98 H s : -0.000003 s : -0.000003 99 H s : -0.000002 s : -0.000002 100 H s : 0.000010 s : 0.000010 101 H s : 0.000013 s : 0.000013 102 H s : 0.000012 s : 0.000012 103 H s : -0.000005 s : -0.000005 104 H s : 0.000012 s : 0.000012 105 H s : 0.000000 s : 0.000000 106 H s : -0.000011 s : -0.000011 107 H s : -0.000006 s : -0.000006 108 H s : 0.000013 s : 0.000013 109 H s : 0.000020 s : 0.000020 110 H s : 0.000018 s : 0.000018 111 H s : 0.000014 s : 0.000014 112 H s : 0.000000 s : 0.000000 113 H s : -0.000001 s : -0.000001 114 H s : -0.000002 s : -0.000002 ***************************** * 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 25.3401 26.0000 0.6599 7.0519 3.5312 3.5207 1 O 8.7284 8.0000 -0.7284 1.9230 1.8757 0.0474 2 H 0.6725 1.0000 0.3275 0.9179 0.9179 0.0000 3 N 7.4752 7.0000 -0.4752 2.9871 2.9789 0.0082 4 N 7.4955 7.0000 -0.4955 2.9669 2.9587 0.0082 5 N 7.4817 7.0000 -0.4817 3.0014 2.9936 0.0079 6 N 7.4930 7.0000 -0.4930 3.0048 2.9974 0.0074 7 C 5.7366 6.0000 0.2634 3.8661 3.8660 0.0000 8 C 5.7335 6.0000 0.2665 3.8509 3.8509 0.0000 9 C 6.0874 6.0000 -0.0874 3.7382 3.7379 0.0003 10 C 5.7360 6.0000 0.2640 3.8612 3.8612 0.0000 11 C 5.7338 6.0000 0.2662 3.8529 3.8529 0.0000 12 C 6.0775 6.0000 -0.0775 3.7145 3.7142 0.0002 13 C 5.7356 6.0000 0.2644 3.8587 3.8587 0.0000 14 C 5.7386 6.0000 0.2614 3.8654 3.8654 0.0000 15 C 6.0869 6.0000 -0.0869 3.7345 3.7342 0.0003 16 C 5.7344 6.0000 0.2656 3.8558 3.8558 0.0000 17 C 5.7292 6.0000 0.2708 3.8461 3.8460 0.0000 18 C 6.0820 6.0000 -0.0820 3.7196 3.7194 0.0002 19 C 6.1212 6.0000 -0.1212 3.6610 3.6610 0.0000 20 C 6.1255 6.0000 -0.1255 3.6660 3.6660 0.0000 21 C 6.1247 6.0000 -0.1247 3.6654 3.6654 0.0000 22 C 6.1208 6.0000 -0.1208 3.6615 3.6615 0.0000 23 C 6.1193 6.0000 -0.1193 3.6603 3.6603 0.0000 24 C 6.1255 6.0000 -0.1255 3.6645 3.6645 0.0000 25 C 6.1240 6.0000 -0.1240 3.6664 3.6664 0.0000 26 C 6.1207 6.0000 -0.1207 3.6614 3.6613 0.0000 27 H 0.9034 1.0000 0.0966 0.9652 0.9652 0.0000 28 H 0.9036 1.0000 0.0964 0.9658 0.9658 0.0000 29 H 0.9033 1.0000 0.0967 0.9656 0.9656 0.0000 30 H 0.9030 1.0000 0.0970 0.9652 0.9652 0.0000 31 H 0.9034 1.0000 0.0966 0.9651 0.9651 0.0000 32 H 0.9034 1.0000 0.0966 0.9655 0.9655 0.0000 33 H 0.9030 1.0000 0.0970 0.9658 0.9658 0.0000 34 H 0.9028 1.0000 0.0972 0.9652 0.9652 0.0000 35 C 6.1343 6.0000 -0.1343 3.9725 3.9725 0.0000 36 C 6.0081 6.0000 -0.0081 4.0714 4.0714 0.0000 37 C 6.2423 6.0000 -0.2423 3.8409 3.8409 0.0000 38 C 5.9387 6.0000 0.0613 3.8987 3.8987 0.0000 39 C 6.2436 6.0000 -0.2436 3.8292 3.8292 0.0000 40 C 6.0039 6.0000 -0.0039 4.0902 4.0902 0.0000 41 C 6.1237 6.0000 -0.1237 3.9641 3.9641 0.0000 42 C 6.0042 6.0000 -0.0042 4.0908 4.0908 0.0000 43 C 6.0127 6.0000 -0.0127 4.0726 4.0726 0.0000 44 C 6.2434 6.0000 -0.2434 3.8395 3.8395 0.0000 45 C 5.9374 6.0000 0.0626 3.9005 3.9005 0.0000 46 C 6.2449 6.0000 -0.2449 3.8315 3.8315 0.0000 47 C 6.1382 6.0000 -0.1382 3.9738 3.9738 0.0000 48 C 6.0010 6.0000 -0.0010 4.0791 4.0791 0.0000 49 C 6.2474 6.0000 -0.2474 3.8411 3.8411 0.0000 50 C 5.9415 6.0000 0.0585 3.8982 3.8982 0.0000 51 C 6.2337 6.0000 -0.2337 3.8283 3.8283 0.0000 52 C 6.0088 6.0000 -0.0088 4.0781 4.0781 0.0000 53 C 6.1251 6.0000 -0.1251 3.9647 3.9647 0.0000 54 C 6.0119 6.0000 -0.0119 4.0713 4.0713 0.0000 55 C 6.2439 6.0000 -0.2439 3.8393 3.8393 0.0000 56 C 5.9372 6.0000 0.0628 3.9009 3.9009 0.0000 57 C 6.2458 6.0000 -0.2458 3.8313 3.8313 0.0000 58 C 6.0043 6.0000 -0.0043 4.0922 4.0922 0.0000 59 C 6.2299 6.0000 -0.2299 3.8850 3.8850 0.0000 60 C 6.2630 6.0000 -0.2630 3.8823 3.8823 0.0000 61 H 0.9358 1.0000 0.0642 0.9721 0.9721 0.0000 62 C 6.2192 6.0000 -0.2192 3.8843 3.8843 0.0000 63 H 0.9401 1.0000 0.0599 0.9745 0.9745 0.0000 64 C 6.2264 6.0000 -0.2264 3.8895 3.8895 0.0000 65 H 0.9391 1.0000 0.0609 0.9744 0.9744 0.0000 66 C 6.2580 6.0000 -0.2580 3.8795 3.8795 0.0000 67 H 0.9432 1.0000 0.0568 0.9731 0.9731 0.0000 68 C 6.2189 6.0000 -0.2189 3.8839 3.8839 0.0000 69 C 6.2189 6.0000 -0.2189 3.8844 3.8844 0.0000 70 H 0.9401 1.0000 0.0599 0.9745 0.9745 0.0000 71 C 6.2632 6.0000 -0.2632 3.8823 3.8823 0.0000 72 H 0.9358 1.0000 0.0642 0.9721 0.9721 0.0000 73 C 6.2325 6.0000 -0.2325 3.8851 3.8851 0.0000 74 C 6.2269 6.0000 -0.2269 3.8876 3.8876 0.0000 75 C 6.2602 6.0000 -0.2602 3.8821 3.8821 0.0000 76 H 0.9367 1.0000 0.0633 0.9723 0.9723 0.0000 77 C 6.2200 6.0000 -0.2200 3.8857 3.8857 0.0000 78 H 0.9409 1.0000 0.0591 0.9746 0.9746 0.0000 79 H 0.8762 1.0000 0.1238 0.9593 0.9593 0.0000 80 H 0.8645 1.0000 0.1355 0.9471 0.9471 0.0000 81 H 0.8687 1.0000 0.1313 0.9510 0.9510 0.0000 82 H 0.8635 1.0000 0.1365 0.9534 0.9534 0.0000 83 H 0.8789 1.0000 0.1211 0.9618 0.9618 0.0000 84 H 0.8635 1.0000 0.1365 0.9532 0.9532 0.0000 85 H 0.8775 1.0000 0.1225 0.9617 0.9617 0.0000 86 H 0.8650 1.0000 0.1350 0.9550 0.9550 0.0000 87 H 0.8642 1.0000 0.1358 0.9552 0.9552 0.0000 88 H 0.8781 1.0000 0.1219 0.9607 0.9607 0.0000 89 H 0.8635 1.0000 0.1365 0.9472 0.9472 0.0000 90 H 0.8644 1.0000 0.1356 0.9482 0.9482 0.0000 91 H 0.8670 1.0000 0.1330 0.9562 0.9562 0.0000 92 H 0.8668 1.0000 0.1332 0.9562 0.9562 0.0000 93 H 0.8764 1.0000 0.1236 0.9617 0.9617 0.0000 94 H 0.8585 1.0000 0.1415 0.9539 0.9539 0.0000 95 H 0.8789 1.0000 0.1211 0.9610 0.9610 0.0000 96 H 0.8595 1.0000 0.1405 0.9534 0.9534 0.0000 97 H 0.8784 1.0000 0.1216 0.9605 0.9605 0.0000 98 H 0.8644 1.0000 0.1356 0.9474 0.9474 0.0000 99 H 0.8652 1.0000 0.1348 0.9486 0.9486 0.0000 100 H 0.8627 1.0000 0.1373 0.9529 0.9529 0.0000 101 H 0.8626 1.0000 0.1374 0.9530 0.9530 0.0000 102 H 0.8789 1.0000 0.1211 0.9617 0.9617 0.0000 103 H 0.8658 1.0000 0.1342 0.9552 0.9552 0.0000 104 H 0.8770 1.0000 0.1230 0.9617 0.9617 0.0000 105 H 0.8650 1.0000 0.1350 0.9551 0.9551 0.0000 106 H 0.8591 1.0000 0.1409 0.9541 0.9541 0.0000 107 H 0.8594 1.0000 0.1406 0.9544 0.9544 0.0000 108 H 0.8794 1.0000 0.1206 0.9606 0.9606 0.0000 109 H 0.8669 1.0000 0.1331 0.9564 0.9564 0.0000 110 H 0.8671 1.0000 0.1329 0.9561 0.9561 0.0000 111 H 0.8765 1.0000 0.1235 0.9617 0.9617 0.0000 112 H 0.8780 1.0000 0.1220 0.9606 0.9606 0.0000 113 H 0.8647 1.0000 0.1353 0.9485 0.9485 0.0000 114 H 0.8636 1.0000 0.1364 0.9471 0.9471 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.0466 B( 0-Fe, 3-N ) : 0.5600 B( 0-Fe, 4-N ) : 0.5683 B( 0-Fe, 5-N ) : 0.5578 B( 0-Fe, 6-N ) : 0.5668 B( 1-O , 2-H ) : 0.8797 B( 3-N , 7-C ) : 1.1993 B( 3-N , 8-C ) : 1.1849 B( 4-N , 16-C ) : 1.1850 B( 4-N , 17-C ) : 1.1737 B( 5-N , 13-C ) : 1.1915 B( 5-N , 14-C ) : 1.1981 B( 6-N , 10-C ) : 1.1942 B( 6-N , 11-C ) : 1.1823 B( 7-C , 9-C ) : 1.2719 B( 7-C , 20-C ) : 1.1698 B( 8-C , 18-C ) : 1.2679 B( 8-C , 19-C ) : 1.1697 B( 9-C , 10-C ) : 1.2684 B( 9-C , 53-C ) : 1.0154 B( 10-C , 21-C ) : 1.1733 B( 11-C , 12-C ) : 1.2671 B( 11-C , 22-C ) : 1.1752 B( 12-C , 13-C ) : 1.2680 B( 12-C , 47-C ) : 1.0146 B( 13-C , 23-C ) : 1.1709 B( 14-C , 15-C ) : 1.2708 B( 14-C , 24-C ) : 1.1695 B( 15-C , 16-C ) : 1.2709 B( 15-C , 41-C ) : 1.0146 B( 16-C , 25-C ) : 1.1754 B( 17-C , 18-C ) : 1.2702 B( 17-C , 26-C ) : 1.1757 B( 18-C , 35-C ) : 1.0150 B( 19-C , 20-C ) : 1.4279 B( 19-C , 27-H ) : 0.9727 B( 20-C , 28-H ) : 0.9736 B( 21-C , 22-C ) : 1.4228 B( 21-C , 29-H ) : 0.9737 B( 22-C , 30-H ) : 0.9720 B( 23-C , 24-C ) : 1.4277 B( 23-C , 31-H ) : 0.9721 B( 24-C , 32-H ) : 0.9737 B( 25-C , 26-C ) : 1.4218 B( 25-C , 33-H ) : 0.9733 B( 26-C , 34-H ) : 0.9722 B( 35-C , 36-C ) : 1.4065 B( 35-C , 40-C ) : 1.3924 B( 36-C , 37-C ) : 1.3601 B( 36-C , 77-C ) : 1.1379 B( 37-C , 38-C ) : 1.3604 B( 37-C , 78-H ) : 0.9610 B( 38-C , 39-C ) : 1.3252 B( 38-C , 75-C ) : 1.0922 B( 39-C , 40-C ) : 1.3899 B( 39-C , 76-H ) : 0.9674 B( 40-C , 74-C ) : 1.1371 B( 41-C , 42-C ) : 1.3929 B( 41-C , 43-C ) : 1.4057 B( 42-C , 46-C ) : 1.3920 B( 42-C , 73-C ) : 1.1345 B( 43-C , 44-C ) : 1.3562 B( 43-C , 69-C ) : 1.1391 B( 44-C , 45-C ) : 1.3626 B( 44-C , 70-H ) : 0.9606 B( 45-C , 46-C ) : 1.3256 B( 45-C , 71-C ) : 1.0912 B( 46-C , 72-H ) : 0.9668 B( 47-C , 48-C ) : 1.4093 B( 47-C , 52-C ) : 1.3885 B( 48-C , 49-C ) : 1.3644 B( 48-C , 64-C ) : 1.1386 B( 49-C , 50-C ) : 1.3531 B( 49-C , 65-H ) : 0.9629 B( 50-C , 51-C ) : 1.3329 B( 50-C , 66-C ) : 1.0915 B( 51-C , 52-C ) : 1.3825 B( 51-C , 67-H ) : 0.9673 B( 52-C , 68-C ) : 1.1386 B( 53-C , 54-C ) : 1.4055 B( 53-C , 58-C ) : 1.3929 B( 54-C , 55-C ) : 1.3558 B( 54-C , 62-C ) : 1.1389 B( 55-C , 56-C ) : 1.3627 B( 55-C , 63-H ) : 0.9605 B( 56-C , 57-C ) : 1.3259 B( 56-C , 60-C ) : 1.0912 B( 57-C , 58-C ) : 1.3915 B( 57-C , 61-H ) : 0.9668 B( 58-C , 59-C ) : 1.1360 B( 59-C ,106-H ) : 0.9168 B( 59-C ,107-H ) : 0.9171 B( 59-C ,108-H ) : 0.9325 B( 60-C ,112-H ) : 0.9435 B( 60-C ,113-H ) : 0.9362 B( 60-C ,114-H ) : 0.9336 B( 62-C ,109-H ) : 0.9177 B( 62-C ,110-H ) : 0.9182 B( 62-C ,111-H ) : 0.9341 B( 64-C , 82-H ) : 0.9188 B( 64-C , 83-H ) : 0.9335 B( 64-C , 84-H ) : 0.9191 B( 66-C , 79-H ) : 0.9445 B( 66-C , 80-H ) : 0.9325 B( 66-C , 81-H ) : 0.9367 B( 68-C , 85-H ) : 0.9329 B( 68-C , 86-H ) : 0.9174 B( 68-C , 87-H ) : 0.9170 B( 69-C , 91-H ) : 0.9180 B( 69-C , 92-H ) : 0.9177 B( 69-C , 93-H ) : 0.9340 B( 71-C , 88-H ) : 0.9436 B( 71-C , 89-H ) : 0.9339 B( 71-C , 90-H ) : 0.9358 B( 73-C , 94-H ) : 0.9173 B( 73-C , 95-H ) : 0.9324 B( 73-C , 96-H ) : 0.9173 B( 74-C ,100-H ) : 0.9187 B( 74-C ,101-H ) : 0.9187 B( 74-C ,102-H ) : 0.9335 B( 75-C , 97-H ) : 0.9437 B( 75-C , 98-H ) : 0.9336 B( 75-C , 99-H ) : 0.9360 B( 77-C ,103-H ) : 0.9179 B( 77-C ,104-H ) : 0.9332 B( 77-C ,105-H ) : 0.9176 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 5 min 8 sec Total time .... 308.405 sec Sum of individual times .... 298.054 sec ( 96.6%) Fock matrix formation .... 263.008 sec ( 85.3%) Split-RI-J .... 40.642 sec ( 15.5% of F) Chain of spheres X .... 168.254 sec ( 64.0% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 16.852 sec ( 6.4% of F) Basis function eval. .... 2.400 sec ( 14.2% of XC) Density eval. .... 5.212 sec ( 30.9% of XC) XC-Functional eval. .... 0.299 sec ( 1.8% of XC) XC-Potential eval. .... 2.095 sec ( 12.4% of XC) Diagonalization .... 21.854 sec ( 7.1%) Density matrix formation .... 0.977 sec ( 0.3%) Population analysis .... 1.319 sec ( 0.4%) Initial guess .... 1.887 sec ( 0.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 1.644 sec ( 0.5%) DIIS solution .... 0.000 sec ( 0.0%) Grid generation .... 9.009 sec ( 2.9%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -3717.056988528466 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 010_Freq_OH.gbw Electron density file ... 010_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.001574, 0.005903 -0.975100) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.19330 -0.23437 1.27080 Nuclear contribution : -0.07603 0.82231 -1.69670 ----------------------------------------- Total Dipole Moment : 0.11727 0.58794 -0.42590 ----------------------------------------- Magnitude (a.u.) : 0.73540 Magnitude (Debye) : 1.86923 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.001259 0.001254 0.000709 Rotational constants in MHz : 37.729592 37.584487 21.267504 Dipole components along the rotational axes: x,y,z [a.u.] : 0.320414 0.507659 -0.424764 x,y,z [Debye]: 0.814427 1.290368 -1.079663 ************************************************************ * 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 ... 115 Basis set dimensions ... 1113 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.3 sec) Building xc-kernel on the final grid ... done ( 0.4 sec) done ( 1.9 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 2708.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 13.1 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 4.7 sec) IBatch 2 (of 2): done ( 463.9 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 198.7 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 14.3 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 41.4 sec) Calculating energy weighted overlap derivatives ... done ( 3.5 sec) Two electron integral derivatives (RI) ... done ( 930.0 sec) Exchange-correlation integral derivatives ... done ( 537.2 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 60.8 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 2132.2 sec) XC Response fock operator R(S(x)) ... done ( 344.2 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 1.5 sec) Transforming and finalizing RHSs ... done ( 212.0 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.033123191022 CP-SCF ITERATION 2: 0.002408448195 CP-SCF ITERATION 3: 0.000972398991 CP-SCF ITERATION 4: 0.000294591109 CP-SCF ITERATION 5: 0.000063868965 CP-SCF ITERATION 6: 0.000010776315 CP-SCF ITERATION 7: 0.000006515132 CP-SCF ITERATION 8: 0.000002156090 CP-SCF ITERATION 9: 0.000000474316 CP-SCF ITERATION 10: 0.000000111060 CP-SCF ITERATION 11: 0.000000038197 CP-SCF ITERATION 12: 0.000000009977 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.010464123249 CP-SCF ITERATION 2: 0.000663414031 CP-SCF ITERATION 3: 0.000147987470 CP-SCF ITERATION 4: 0.000042321819 CP-SCF ITERATION 5: 0.000008871775 CP-SCF ITERATION 6: 0.000001133443 CP-SCF ITERATION 7: 0.000000101849 CP-SCF ITERATION 8: 0.000000029093 CP-SCF ITERATION 9: 0.000000009713 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001338759724 CP-SCF ITERATION 2: 0.000175024267 CP-SCF ITERATION 3: 0.000022079823 CP-SCF ITERATION 4: 0.000002493998 CP-SCF ITERATION 5: 0.000000508901 CP-SCF ITERATION 6: 0.000000077593 CP-SCF ITERATION 7: 0.000000009775 ... done ( 20600.3 sec) Forming perturbed density Hessian contributions ... done ( 47.7 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 ( 32.5 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 2.9 sec) 2nd integral derivative contribs (RI) ... done ( 1625.9 sec) Exchange-correlation Hessian ... done ( 162.5 sec) Dipol derivatives ... done ( 146.4 sec) Total SCF Hessian time: 0 days 8 hours 37 min 2 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 14342.9 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: -36.44 cm**-1 ***imaginary mode*** 7: -35.63 cm**-1 ***imaginary mode*** 8: -35.51 cm**-1 ***imaginary mode*** 9: -35.15 cm**-1 ***imaginary mode*** 10: -13.36 cm**-1 ***imaginary mode*** 11: 11.11 cm**-1 12: 14.98 cm**-1 13: 19.48 cm**-1 14: 21.10 cm**-1 15: 23.29 cm**-1 16: 25.65 cm**-1 17: 28.44 cm**-1 18: 30.54 cm**-1 19: 31.21 cm**-1 20: 37.93 cm**-1 21: 40.35 cm**-1 22: 46.67 cm**-1 23: 60.70 cm**-1 24: 70.68 cm**-1 25: 75.79 cm**-1 26: 76.88 cm**-1 27: 82.77 cm**-1 28: 86.19 cm**-1 29: 87.57 cm**-1 30: 91.19 cm**-1 31: 92.81 cm**-1 32: 94.36 cm**-1 33: 100.14 cm**-1 34: 104.56 cm**-1 35: 106.94 cm**-1 36: 110.87 cm**-1 37: 112.35 cm**-1 38: 113.12 cm**-1 39: 116.83 cm**-1 40: 121.32 cm**-1 41: 123.20 cm**-1 42: 148.04 cm**-1 43: 148.87 cm**-1 44: 157.95 cm**-1 45: 180.92 cm**-1 46: 184.61 cm**-1 47: 188.41 cm**-1 48: 192.21 cm**-1 49: 192.56 cm**-1 50: 194.57 cm**-1 51: 196.41 cm**-1 52: 216.63 cm**-1 53: 224.19 cm**-1 54: 229.89 cm**-1 55: 230.48 cm**-1 56: 230.88 cm**-1 57: 230.95 cm**-1 58: 238.72 cm**-1 59: 248.14 cm**-1 60: 253.62 cm**-1 61: 256.43 cm**-1 62: 275.46 cm**-1 63: 276.05 cm**-1 64: 276.10 cm**-1 65: 276.67 cm**-1 66: 291.27 cm**-1 67: 292.55 cm**-1 68: 295.02 cm**-1 69: 298.50 cm**-1 70: 299.49 cm**-1 71: 313.17 cm**-1 72: 313.66 cm**-1 73: 314.75 cm**-1 74: 358.18 cm**-1 75: 359.45 cm**-1 76: 381.68 cm**-1 77: 385.96 cm**-1 78: 387.18 cm**-1 79: 388.29 cm**-1 80: 418.05 cm**-1 81: 420.57 cm**-1 82: 440.92 cm**-1 83: 443.74 cm**-1 84: 444.82 cm**-1 85: 478.28 cm**-1 86: 483.01 cm**-1 87: 483.73 cm**-1 88: 489.24 cm**-1 89: 491.12 cm**-1 90: 524.78 cm**-1 91: 524.98 cm**-1 92: 525.04 cm**-1 93: 525.41 cm**-1 94: 528.84 cm**-1 95: 528.96 cm**-1 96: 529.58 cm**-1 97: 529.62 cm**-1 98: 559.20 cm**-1 99: 574.13 cm**-1 100: 574.98 cm**-1 101: 575.21 cm**-1 102: 579.43 cm**-1 103: 583.20 cm**-1 104: 585.40 cm**-1 105: 585.82 cm**-1 106: 587.68 cm**-1 107: 599.61 cm**-1 108: 600.36 cm**-1 109: 605.27 cm**-1 110: 606.45 cm**-1 111: 608.42 cm**-1 112: 611.39 cm**-1 113: 614.84 cm**-1 114: 621.27 cm**-1 115: 643.79 cm**-1 116: 673.24 cm**-1 117: 685.81 cm**-1 118: 686.46 cm**-1 119: 696.86 cm**-1 120: 740.86 cm**-1 121: 743.75 cm**-1 122: 752.84 cm**-1 123: 753.42 cm**-1 124: 761.40 cm**-1 125: 762.37 cm**-1 126: 764.53 cm**-1 127: 784.57 cm**-1 128: 814.23 cm**-1 129: 825.40 cm**-1 130: 828.16 cm**-1 131: 832.06 cm**-1 132: 833.17 cm**-1 133: 839.49 cm**-1 134: 840.78 cm**-1 135: 855.85 cm**-1 136: 867.33 cm**-1 137: 873.73 cm**-1 138: 874.18 cm**-1 139: 877.72 cm**-1 140: 878.27 cm**-1 141: 880.61 cm**-1 142: 882.49 cm**-1 143: 883.05 cm**-1 144: 906.78 cm**-1 145: 906.99 cm**-1 146: 907.46 cm**-1 147: 908.99 cm**-1 148: 941.03 cm**-1 149: 941.25 cm**-1 150: 941.90 cm**-1 151: 941.97 cm**-1 152: 951.33 cm**-1 153: 951.95 cm**-1 154: 952.17 cm**-1 155: 952.73 cm**-1 156: 976.36 cm**-1 157: 976.82 cm**-1 158: 977.16 cm**-1 159: 979.35 cm**-1 160: 1018.79 cm**-1 161: 1019.09 cm**-1 162: 1020.83 cm**-1 163: 1020.96 cm**-1 164: 1021.08 cm**-1 165: 1021.27 cm**-1 166: 1023.08 cm**-1 167: 1023.80 cm**-1 168: 1027.71 cm**-1 169: 1029.54 cm**-1 170: 1030.23 cm**-1 171: 1030.34 cm**-1 172: 1035.52 cm**-1 173: 1037.43 cm**-1 174: 1041.24 cm**-1 175: 1042.90 cm**-1 176: 1044.11 cm**-1 177: 1044.67 cm**-1 178: 1044.78 cm**-1 179: 1045.43 cm**-1 180: 1047.88 cm**-1 181: 1048.09 cm**-1 182: 1048.37 cm**-1 183: 1048.50 cm**-1 184: 1049.97 cm**-1 185: 1050.46 cm**-1 186: 1050.67 cm**-1 187: 1051.24 cm**-1 188: 1055.04 cm**-1 189: 1055.06 cm**-1 190: 1055.21 cm**-1 191: 1055.64 cm**-1 192: 1058.54 cm**-1 193: 1059.06 cm**-1 194: 1059.50 cm**-1 195: 1073.39 cm**-1 196: 1178.92 cm**-1 197: 1180.67 cm**-1 198: 1181.03 cm**-1 199: 1181.53 cm**-1 200: 1194.96 cm**-1 201: 1225.23 cm**-1 202: 1226.18 cm**-1 203: 1252.62 cm**-1 204: 1254.37 cm**-1 205: 1254.45 cm**-1 206: 1254.49 cm**-1 207: 1255.14 cm**-1 208: 1262.57 cm**-1 209: 1263.07 cm**-1 210: 1272.27 cm**-1 211: 1286.79 cm**-1 212: 1328.87 cm**-1 213: 1330.60 cm**-1 214: 1331.05 cm**-1 215: 1332.83 cm**-1 216: 1334.02 cm**-1 217: 1339.46 cm**-1 218: 1341.72 cm**-1 219: 1364.98 cm**-1 220: 1367.97 cm**-1 221: 1368.37 cm**-1 222: 1368.59 cm**-1 223: 1369.34 cm**-1 224: 1372.75 cm**-1 225: 1373.55 cm**-1 226: 1376.13 cm**-1 227: 1376.62 cm**-1 228: 1379.71 cm**-1 229: 1380.52 cm**-1 230: 1384.10 cm**-1 231: 1384.38 cm**-1 232: 1384.84 cm**-1 233: 1385.15 cm**-1 234: 1393.83 cm**-1 235: 1393.90 cm**-1 236: 1394.26 cm**-1 237: 1394.41 cm**-1 238: 1401.17 cm**-1 239: 1404.91 cm**-1 240: 1416.92 cm**-1 241: 1418.44 cm**-1 242: 1418.67 cm**-1 243: 1418.81 cm**-1 244: 1431.34 cm**-1 245: 1431.51 cm**-1 246: 1431.68 cm**-1 247: 1431.86 cm**-1 248: 1431.96 cm**-1 249: 1431.98 cm**-1 250: 1432.05 cm**-1 251: 1432.33 cm**-1 252: 1433.37 cm**-1 253: 1433.51 cm**-1 254: 1433.79 cm**-1 255: 1434.10 cm**-1 256: 1434.22 cm**-1 257: 1434.35 cm**-1 258: 1434.38 cm**-1 259: 1435.52 cm**-1 260: 1442.75 cm**-1 261: 1443.15 cm**-1 262: 1443.41 cm**-1 263: 1443.58 cm**-1 264: 1483.98 cm**-1 265: 1484.01 cm**-1 266: 1484.08 cm**-1 267: 1484.30 cm**-1 268: 1492.43 cm**-1 269: 1494.24 cm**-1 270: 1499.75 cm**-1 271: 1509.92 cm**-1 272: 1518.15 cm**-1 273: 1518.76 cm**-1 274: 1527.11 cm**-1 275: 1532.02 cm**-1 276: 1554.60 cm**-1 277: 1558.32 cm**-1 278: 1559.77 cm**-1 279: 1571.41 cm**-1 280: 1587.18 cm**-1 281: 1588.72 cm**-1 282: 1609.60 cm**-1 283: 1620.82 cm**-1 284: 1633.66 cm**-1 285: 1633.75 cm**-1 286: 1633.81 cm**-1 287: 1634.26 cm**-1 288: 1675.56 cm**-1 289: 1675.63 cm**-1 290: 1675.67 cm**-1 291: 1676.24 cm**-1 292: 3014.75 cm**-1 293: 3015.14 cm**-1 294: 3015.36 cm**-1 295: 3015.66 cm**-1 296: 3016.02 cm**-1 297: 3016.19 cm**-1 298: 3016.91 cm**-1 299: 3017.06 cm**-1 300: 3019.57 cm**-1 301: 3020.03 cm**-1 302: 3020.48 cm**-1 303: 3020.71 cm**-1 304: 3096.05 cm**-1 305: 3096.20 cm**-1 306: 3096.85 cm**-1 307: 3096.91 cm**-1 308: 3097.06 cm**-1 309: 3097.11 cm**-1 310: 3097.16 cm**-1 311: 3098.70 cm**-1 312: 3100.39 cm**-1 313: 3101.53 cm**-1 314: 3101.71 cm**-1 315: 3102.21 cm**-1 316: 3128.85 cm**-1 317: 3129.48 cm**-1 318: 3129.51 cm**-1 319: 3129.54 cm**-1 320: 3129.69 cm**-1 321: 3129.82 cm**-1 322: 3130.27 cm**-1 323: 3130.38 cm**-1 324: 3134.94 cm**-1 325: 3135.39 cm**-1 326: 3135.48 cm**-1 327: 3135.59 cm**-1 328: 3161.19 cm**-1 329: 3161.35 cm**-1 330: 3162.29 cm**-1 331: 3165.91 cm**-1 332: 3167.97 cm**-1 333: 3168.10 cm**-1 334: 3168.15 cm**-1 335: 3168.18 cm**-1 336: 3245.10 cm**-1 337: 3245.45 cm**-1 338: 3245.60 cm**-1 339: 3245.74 cm**-1 340: 3262.36 cm**-1 341: 3262.74 cm**-1 342: 3262.98 cm**-1 343: 3263.19 cm**-1 344: 3832.27 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 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-0.000017 303 0.000020 -0.000028 0.000010 304 -0.000071 0.000119 -0.000021 305 0.000006 0.000005 -0.000018 306 -0.000014 0.000036 -0.000026 307 -0.000010 0.000040 -0.000027 308 0.000026 -0.000074 0.000051 309 0.000059 0.000246 0.000062 310 -0.000014 -0.000078 -0.000008 311 0.000012 -0.000009 0.000006 312 -0.000025 0.000043 -0.000031 313 -0.000014 0.000049 -0.000035 314 -0.000021 0.000046 -0.000043 315 0.000030 -0.000049 -0.000002 316 -0.000105 0.000140 0.000021 317 -0.000002 -0.000015 0.000020 318 -0.000632 0.000427 -0.000038 319 -0.000142 0.000106 -0.000039 320 -0.000051 0.000014 0.000022 321 0.000015 -0.000034 0.000036 322 0.000120 -0.000150 0.000018 323 0.000007 -0.000016 0.000029 324 0.000012 0.000046 -0.000037 325 -0.000004 -0.000050 0.000035 326 0.000070 0.000080 -0.000064 327 0.000052 -0.000048 0.000015 328 0.000053 -0.000086 0.000014 329 0.000027 -0.000004 -0.000023 330 -0.000824 0.000508 -0.000020 331 -0.000236 0.000149 -0.000015 332 0.000119 -0.000048 -0.000022 333 0.000274 -0.000085 -0.000039 334 -0.000194 0.000045 0.000040 335 -0.000243 0.000067 0.000035 336 0.000042 -0.000011 -0.000009 337 -0.000051 0.000014 0.000011 338 -0.000077 0.000021 0.000011 339 -0.000003 0.000002 -0.000006 340 -0.000049 0.000013 0.000020 341 0.000032 -0.000009 -0.000007 342 0.000061 -0.000019 -0.000022 343 0.000001 -0.000001 0.000007 344 0.000023 -0.000007 -0.000005 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 11: 11.11 8.803732 ( 2.877926 -0.516058 0.504934) 12: 14.98 0.122556 ( -0.344450 0.026268 -0.056750) 13: 19.48 1.141408 ( 0.885485 -0.179549 -0.570163) 14: 21.10 0.881263 ( -0.901192 0.250553 -0.079618) 15: 23.29 1.561856 ( -1.207723 0.299954 -0.115277) 16: 25.65 0.996888 ( -0.965538 0.220485 -0.126534) 17: 28.44 0.033195 ( -0.132893 0.122358 0.023730) 18: 30.54 0.015309 ( -0.030913 0.119782 0.002476) 19: 31.21 2.350231 ( -1.441113 0.505648 -0.133206) 20: 37.93 2.071273 ( -1.394407 -0.137677 -0.328552) 21: 40.35 7.846437 ( 2.731531 -0.585260 0.206513) 22: 46.67 0.644747 ( -0.783888 0.173969 -0.001284) 23: 60.70 2.206387 ( -1.450407 0.289123 -0.138259) 24: 70.68 0.827707 ( 0.827818 -0.169342 0.337264) 25: 75.79 2.062717 ( -1.018434 -1.011500 -0.048761) 26: 76.88 0.299834 ( -0.469905 -0.270201 -0.077556) 27: 82.77 2.656304 ( -1.214209 1.086771 0.030498) 28: 86.19 1.401593 ( 0.768793 -0.899336 -0.041765) 29: 87.57 1.193574 ( 0.920333 0.587700 -0.034220) 30: 91.19 0.833546 ( -0.577515 0.045917 0.705630) 31: 92.81 2.481047 ( 1.485749 -0.448089 -0.269843) 32: 94.36 1.079812 ( 0.137713 -1.019629 -0.145614) 33: 100.14 2.138435 ( 1.353881 -0.493583 -0.248631) 34: 104.56 2.069322 ( -0.048235 0.230716 1.419072) 35: 106.94 2.661197 ( -1.158811 0.913886 0.695102) 36: 110.87 4.660650 ( 1.946969 -0.329901 0.872425) 37: 112.35 4.085897 ( -1.938859 0.377202 -0.429468) 38: 113.12 0.778928 ( 0.801444 -0.110783 0.352624) 39: 116.83 6.947108 ( -2.470401 0.918788 0.007604) 40: 121.32 0.565413 ( -0.468493 0.326738 0.489049) 41: 123.20 6.956521 ( -2.563916 0.491982 -0.375243) 42: 148.04 0.117639 ( 0.034629 -0.034190 -0.339516) 43: 148.87 0.010649 ( 0.095478 -0.007870 0.038348) 44: 157.95 1.799681 ( -0.069322 0.087790 1.336850) 45: 180.92 0.916351 ( 0.550240 0.600235 0.503295) 46: 184.61 2.621953 ( -1.398260 0.691271 0.434703) 47: 188.41 0.172081 ( -0.020089 -0.307772 -0.277406) 48: 192.21 11.987208 ( -2.529760 -2.349490 -0.259648) 49: 192.56 16.547864 ( -2.953329 2.788748 0.220446) 50: 194.57 0.080549 ( 0.204238 -0.014357 -0.196544) 51: 196.41 0.118475 ( -0.308977 0.121608 -0.090663) 52: 216.63 3.232853 ( 0.066026 -1.167440 -1.365861) 53: 224.19 6.678905 ( 2.401034 0.482782 0.825145) 54: 229.89 0.063042 ( 0.195864 -0.134450 -0.081255) 55: 230.48 0.091900 ( -0.140400 0.149815 0.223031) 56: 230.88 0.832739 ( 0.757886 0.402160 0.310832) 57: 230.95 0.114126 ( 0.132946 0.263228 0.164810) 58: 238.72 23.695035 ( 0.193017 -0.092418 -4.863048) 59: 248.14 1.355750 ( 1.008019 -0.204677 0.545670) 60: 253.62 5.979460 ( 1.531388 1.756351 0.741311) 61: 256.43 8.776735 ( -2.397177 1.731530 0.179106) 62: 275.46 0.075958 ( -0.099125 0.011571 -0.256902) 63: 276.05 0.749999 ( -0.422115 0.055122 -0.754175) 64: 276.10 0.881252 ( 0.023693 0.326499 0.879823) 65: 276.67 3.781128 ( -0.236937 -0.251180 1.913609) 66: 291.27 0.014547 ( -0.094042 -0.006257 0.075257) 67: 292.55 0.204082 ( -0.169960 -0.019358 0.418116) 68: 295.02 0.730141 ( 0.151700 -0.128079 0.831098) 69: 298.50 1.313742 ( 0.994615 -0.535407 -0.194479) 70: 299.49 0.413013 ( -0.012249 -0.641281 0.040271) 71: 313.17 10.475842 ( 2.276125 2.300859 0.033839) 72: 313.66 11.368048 ( -2.502695 2.259297 0.011929) 73: 314.75 0.251064 ( -0.022909 0.105515 -0.489292) 74: 358.18 5.051248 ( 1.612766 1.527409 0.342424) 75: 359.45 6.736705 ( -1.670123 1.972133 0.241008) 76: 381.68 0.012098 ( -0.023485 -0.077888 0.074026) 77: 385.96 3.740322 ( 0.130013 -0.053980 1.928861) 78: 387.18 0.051778 ( -0.094755 -0.067388 0.195598) 79: 388.29 2.867077 ( 0.130179 -0.034107 -1.687888) 80: 418.05 37.890934 ( -4.195865 4.490101 0.353055) 81: 420.57 35.796619 ( -4.496858 -3.920653 -0.450962) 82: 440.92 3.708991 ( -0.198013 -0.196999 1.905511) 83: 443.74 5.427390 ( 1.210058 1.990758 -0.005633) 84: 444.82 5.259478 ( -1.816920 1.397280 0.076738) 85: 478.28 1.911646 ( -0.178364 -0.304639 1.336797) 86: 483.01 0.099299 ( -0.124759 0.034970 -0.287247) 87: 483.73 0.095188 ( 0.148784 -0.267381 0.039489) 88: 489.24 0.008726 ( -0.055996 -0.011172 -0.073933) 89: 491.12 0.104534 ( 0.175609 0.191010 0.192900) 90: 524.78 0.050193 ( 0.095899 0.033863 0.199624) 91: 524.98 0.085318 ( -0.181146 0.229014 -0.007526) 92: 525.04 0.243422 ( 0.093690 0.046093 -0.482203) 93: 525.41 0.016357 ( -0.038494 -0.100200 0.069537) 94: 528.84 0.026990 ( -0.138472 0.002081 -0.088381) 95: 528.96 0.070382 ( -0.155146 -0.195144 0.090725) 96: 529.58 0.048384 ( 0.128654 -0.091750 -0.153015) 97: 529.62 0.014113 ( 0.073871 0.056577 -0.073859) 98: 559.20 34.495887 ( -0.132966 -0.734520 5.825692) 99: 574.13 291.637592 ( 2.254646 2.065027 -16.801483) 100: 574.98 42.586238 ( -3.691719 2.953413 -4.498311) 101: 575.21 44.240554 ( -2.174726 -3.573567 -5.171145) 102: 579.43 1.149001 ( -0.211955 -0.088565 1.047011) 103: 583.20 0.158349 ( 0.304295 -0.046552 0.252163) 104: 585.40 0.009109 ( -0.036329 0.049711 -0.072923) 105: 585.82 0.477483 ( -0.016815 -0.089306 0.685000) 106: 587.68 0.647891 ( 0.160231 -0.414231 0.671290) 107: 599.61 0.006719 ( 0.077444 0.007413 0.025825) 108: 600.36 0.021309 ( 0.100427 0.018763 0.104268) 109: 605.27 0.183849 ( -0.068671 -0.293257 0.305178) 110: 606.45 0.269416 ( 0.291440 0.378834 -0.202394) 111: 608.42 2.142394 ( -1.028987 -0.750659 0.721173) 112: 611.39 1.842048 ( 0.800543 -1.061646 -0.272188) 113: 614.84 0.496807 ( 0.007362 0.029461 -0.704191) 114: 621.27 0.326464 ( -0.018133 -0.224380 -0.525156) 115: 643.79 13.616940 ( -0.703729 -2.250570 2.838422) 116: 673.24 0.070224 ( -0.023408 0.100572 -0.244051) 117: 685.81 0.208429 ( -0.163543 -0.405792 -0.130442) 118: 686.46 0.369137 ( -0.417462 -0.242239 -0.369030) 119: 696.86 0.016285 ( 0.113497 -0.032202 -0.048645) 120: 740.86 82.337214 ( -0.078563 -0.158941 9.072253) 121: 743.75 0.964168 ( 0.118141 -0.081347 -0.971387) 122: 752.84 33.448386 ( -3.587525 -4.536193 0.031781) 123: 753.42 34.909853 ( 4.631756 -3.663104 0.195841) 124: 761.40 0.053776 ( 0.206706 0.038550 -0.097787) 125: 762.37 1.050115 ( 0.393792 0.927195 0.188020) 126: 764.53 0.029518 ( 0.058041 -0.161656 -0.004065) 127: 784.57 0.131561 ( 0.169117 0.041918 -0.318125) 128: 814.23 0.137366 ( -0.044415 -0.000590 -0.367957) 129: 825.40 0.333390 ( 0.152367 0.388825 0.398735) 130: 828.16 3.738599 ( -1.324438 -1.279427 0.589515) 131: 832.06 145.745016 ( 0.054656 0.068363 -12.072173) 132: 833.17 0.260883 ( 0.033298 0.011547 -0.509550) 133: 839.49 28.471238 ( 3.518523 4.002547 0.266184) 134: 840.78 28.829287 ( 3.962662 -3.622683 0.052613) 135: 855.85 0.091269 ( -0.065157 -0.241717 -0.169104) 136: 867.33 0.025766 ( 0.082126 -0.038012 -0.132576) 137: 873.73 2.789557 ( 0.532894 1.582306 -0.043436) 138: 874.18 2.835745 ( -1.639449 0.384265 -0.017071) 139: 877.72 0.169799 ( -0.102620 -0.346203 -0.198524) 140: 878.27 0.007206 ( 0.035023 -0.064372 -0.042849) 141: 880.61 0.768791 ( -0.162122 0.860734 0.040560) 142: 882.49 18.287393 ( 3.988169 1.539620 0.107124) 143: 883.05 19.255179 ( 1.276923 -4.196322 -0.124603) 144: 906.78 0.033478 ( -0.050760 -0.169780 0.045563) 145: 906.99 0.030746 ( -0.141243 -0.047840 -0.092240) 146: 907.46 0.062829 ( 0.116127 -0.211896 -0.066660) 147: 908.99 0.066821 ( -0.080760 0.241775 0.042932) 148: 941.03 0.188985 ( 0.342229 0.263661 0.048448) 149: 941.25 0.531578 ( 0.577404 -0.444323 -0.027570) 150: 941.90 0.048195 ( -0.216667 -0.003587 -0.035177) 151: 941.97 0.548586 ( -0.324035 0.665912 -0.012158) 152: 951.33 5.303226 ( -1.035513 -0.556936 -1.980091) 153: 951.95 4.131649 ( 1.149276 -1.643216 -0.332647) 154: 952.17 0.393063 ( -0.291773 -0.026779 0.554269) 155: 952.73 2.296212 ( -1.076311 -0.801997 -0.703255) 156: 976.36 1.977868 ( -1.405798 -0.039465 0.006627) 157: 976.82 18.981686 ( 3.025806 -3.134431 0.039108) 158: 977.16 16.510414 ( 2.809565 2.916565 0.332275) 159: 979.35 0.328142 ( 0.159176 0.459453 0.302833) 160: 1018.79 139.942454 ( -8.695830 7.996411 -0.618401) 161: 1019.09 105.666693 ( -8.936021 5.056282 0.498239) 162: 1020.83 163.838078 ( 7.332819 10.312448 1.929054) 163: 1020.96 46.635155 ( 5.954167 -1.417793 -3.028683) 164: 1021.08 104.250664 ( -4.942992 -8.717332 1.955916) 165: 1021.27 29.544653 ( -3.813282 2.858776 -2.613605) 166: 1023.08 25.142912 ( 3.729761 3.114806 -1.236842) 167: 1023.80 0.634097 ( 0.734347 -0.222184 0.213228) 168: 1027.71 0.413970 ( 0.518005 0.000060 0.381630) 169: 1029.54 1.110373 ( -0.268228 0.008654 1.018996) 170: 1030.23 8.755410 ( 1.777494 1.872225 -1.445925) 171: 1030.34 2.008512 ( 0.676981 -1.217239 0.261799) 172: 1035.52 96.230719 ( 7.519743 6.289655 0.352746) 173: 1037.43 100.063193 ( 6.380076 -7.704403 -0.002141) 174: 1041.24 1.243066 ( 0.037415 1.111993 -0.071675) 175: 1042.90 11.268441 ( 2.910540 -0.239042 -1.655312) 176: 1044.11 14.710315 ( 1.839690 3.331606 0.475662) 177: 1044.67 0.102784 ( -0.296846 -0.102745 -0.064109) 178: 1044.78 16.755470 ( 3.324050 -2.219775 0.882472) 179: 1045.43 2.528535 ( 1.397959 0.650921 0.388004) 180: 1047.88 0.204003 ( 0.429315 0.099499 0.098954) 181: 1048.09 0.032502 ( 0.083872 -0.159440 -0.006836) 182: 1048.37 0.167602 ( -0.375224 0.074277 -0.145916) 183: 1048.50 0.553850 ( -0.461580 0.578328 -0.079563) 184: 1049.97 15.134760 ( 2.809390 2.677829 0.267061) 185: 1050.46 2.631229 ( 0.336254 -1.586488 -0.034875) 186: 1050.67 11.567341 ( -2.853902 1.820519 -0.329079) 187: 1051.24 1.728840 ( 1.277464 0.256613 0.176281) 188: 1055.04 0.643759 ( 0.134744 0.094825 -0.785246) 189: 1055.06 0.464278 ( 0.012469 0.434421 -0.524786) 190: 1055.21 0.510963 ( 0.341678 -0.228810 0.584692) 191: 1055.64 0.788999 ( 0.496027 -0.237529 -0.697521) 192: 1058.54 48.929502 ( 3.540143 -6.032972 0.011870) 193: 1059.06 52.519350 ( 6.355580 3.481502 -0.071368) 194: 1059.50 5.095747 ( 1.719859 1.241598 0.772183) 195: 1073.39 0.010189 ( -0.022174 -0.095491 -0.024065) 196: 1178.92 0.420114 ( -0.082379 0.009666 0.642833) 197: 1180.67 0.004539 ( -0.043166 0.028886 -0.042911) 198: 1181.03 0.016216 ( 0.067286 -0.079299 0.073484) 199: 1181.53 0.077223 ( 0.040649 -0.065506 -0.266982) 200: 1194.96 2.941381 ( 0.032766 -0.045964 1.714116) 201: 1225.23 106.457520 ( 6.262676 8.199295 -0.089296) 202: 1226.18 106.123643 ( 8.272521 -6.139139 0.003678) 203: 1252.62 0.086014 ( 0.101063 0.028139 -0.273876) 204: 1254.37 1.186468 ( -0.800172 0.737554 0.046984) 205: 1254.45 0.646259 ( 0.364061 0.600118 -0.391890) 206: 1254.49 0.069293 ( -0.193183 -0.172440 0.047308) 207: 1255.14 0.371931 ( 0.155813 -0.052930 0.587240) 208: 1262.57 0.303308 ( -0.188304 0.514012 0.060338) 209: 1263.07 0.426550 ( -0.402310 -0.498539 -0.127104) 210: 1272.27 0.009243 ( -0.076040 -0.027044 -0.052245) 211: 1286.79 0.465696 ( 0.015494 0.025595 0.681763) 212: 1328.87 0.020502 ( 0.058029 0.098859 0.085800) 213: 1330.60 0.278665 ( 0.326275 -0.413234 0.038045) 214: 1331.05 0.309521 ( -0.549916 -0.033948 0.077202) 215: 1332.83 0.015286 ( -0.057547 -0.085539 -0.068243) 216: 1334.02 0.460645 ( 0.133079 -0.119488 0.654719) 217: 1339.46 5.246318 ( 0.674672 2.179783 0.199206) 218: 1341.72 4.656866 ( 2.009988 -0.785232 0.014954) 219: 1364.98 0.227063 ( 0.447973 -0.161206 0.019897) 220: 1367.97 2.428161 ( 0.035261 -0.323905 -1.523812) 221: 1368.37 5.075069 ( 1.046568 -1.993424 -0.077632) 222: 1368.59 2.611806 ( 1.210753 0.030466 1.070026) 223: 1369.34 3.601502 ( -0.266395 0.172231 1.871062) 224: 1372.75 26.700089 ( 0.733379 5.112676 -0.150966) 225: 1373.55 22.450085 ( 4.737348 -0.002625 0.087245) 226: 1376.13 1.603724 ( 0.118075 -0.082545 -1.258161) 227: 1376.62 2.084174 ( 0.643175 1.280449 -0.175928) 228: 1379.71 20.518489 ( 0.337576 -4.479853 0.579177) 229: 1380.52 33.622173 ( 5.781911 -0.268220 -0.346021) 230: 1384.10 1.255575 ( 0.103904 0.107077 -1.110546) 231: 1384.38 2.693450 ( 0.863445 0.758410 1.171634) 232: 1384.84 2.861609 ( -0.945802 0.723153 -1.201714) 233: 1385.15 2.939636 ( 1.027145 -0.927415 -1.012181) 234: 1393.83 0.984008 ( 0.302094 0.024938 0.944524) 235: 1393.90 1.233599 ( 0.422622 -0.437974 -0.929069) 236: 1394.26 0.386284 ( 0.342173 -0.087131 0.511479) 237: 1394.41 0.464692 ( -0.271171 0.451753 0.432524) 238: 1401.17 0.701072 ( 0.037551 -0.160565 -0.820903) 239: 1404.91 1.994978 ( 0.001964 -0.050505 1.411532) 240: 1416.92 9.212042 ( -0.054046 -1.113293 2.823066) 241: 1418.44 9.002099 ( 1.094373 0.487269 -2.750821) 242: 1418.67 6.312994 ( 0.218037 -0.806631 2.369557) 243: 1418.81 12.968975 ( 0.663605 0.059935 -3.539069) 244: 1431.34 41.799101 ( -4.477333 -4.661770 0.143143) 245: 1431.51 43.039489 ( -4.425345 -4.831435 -0.336227) 246: 1431.68 9.660833 ( -1.306261 2.737775 0.677572) 247: 1431.86 2.584682 ( -1.439629 -0.695660 0.167951) 248: 1431.96 14.858075 ( 3.197684 -2.110605 0.422181) 249: 1431.98 56.192264 ( 5.484626 -5.104199 0.241432) 250: 1432.05 2.028532 ( 0.839211 1.134209 0.194490) 251: 1432.33 10.129481 ( 1.737459 2.623105 -0.479620) 252: 1433.37 75.458648 ( -7.403186 -4.514731 -0.518348) 253: 1433.51 50.257062 ( -2.178385 6.741632 0.249200) 254: 1433.79 63.181331 ( -7.227395 3.307225 0.091415) 255: 1434.10 12.325662 ( 0.642959 -3.451316 -0.026127) 256: 1434.22 7.853621 ( -0.710397 2.708449 -0.115154) 257: 1434.35 11.263832 ( -2.856699 1.761511 0.013498) 258: 1434.38 14.033610 ( 1.099312 3.581209 0.008136) 259: 1435.52 9.953299 ( -0.842877 -0.913182 2.899820) 260: 1442.75 3.208916 ( 0.402669 1.598981 0.700023) 261: 1443.15 0.580172 ( -0.083148 -0.554109 0.515967) 262: 1443.41 5.827970 ( 1.660736 -1.746013 0.146165) 263: 1443.58 2.677265 ( 1.241753 -1.000385 -0.366803) 264: 1483.98 87.277431 ( -1.251940 0.167067 -9.256466) 265: 1484.01 6.259185 ( -0.056057 -1.520009 -1.986357) 266: 1484.08 37.624548 ( -1.134631 0.641002 5.993853) 267: 1484.30 32.500285 ( -0.608286 -0.645218 5.631515) 268: 1492.43 33.402178 ( -0.238760 -5.771814 -0.177001) 269: 1494.24 40.913235 ( -6.374844 0.464644 -0.242295) 270: 1499.75 2.420445 ( -0.157925 -0.030458 1.547442) 271: 1509.92 0.818747 ( 0.152935 0.153045 -0.878598) 272: 1518.15 26.676665 ( -0.483330 -5.141086 -0.110849) 273: 1518.76 20.466323 ( -4.516365 0.222919 -0.138104) 274: 1527.11 0.198222 ( -0.086546 0.014147 -0.436499) 275: 1532.02 0.990133 ( -0.099648 -0.080085 -0.986808) 276: 1554.60 30.923632 ( 0.961903 5.474365 -0.172331) 277: 1558.32 27.405503 ( 5.155170 -0.910171 -0.036284) 278: 1559.77 0.245964 ( -0.399921 0.286995 -0.060509) 279: 1571.41 0.064827 ( 0.250880 0.043226 -0.004156) 280: 1587.18 25.572764 ( 0.979839 -4.960958 -0.039743) 281: 1588.72 30.787717 ( -5.498901 -0.739790 -0.050158) 282: 1609.60 0.545095 ( -0.068920 0.017258 -0.734879) 283: 1620.82 0.017035 ( -0.021799 0.080338 0.100527) 284: 1633.66 51.065492 ( 0.084229 -0.178403 7.143288) 285: 1633.75 21.616399 ( -0.109104 0.245636 4.641569) 286: 1633.81 2.252107 ( 0.306393 0.069721 -1.467437) 287: 1634.26 18.073652 ( 0.786621 0.813190 -4.098000) 288: 1675.56 36.517893 ( 4.839490 -3.357170 -1.351533) 289: 1675.63 41.193504 ( -0.447090 6.243776 -1.417348) 290: 1675.67 27.730762 ( 5.210139 0.594619 0.481288) 291: 1676.24 33.399282 ( 4.183458 3.942051 0.598494) 292: 3014.75 48.421333 ( 5.308165 4.411377 -0.885701) 293: 3015.14 28.866069 ( 2.709979 2.777955 3.715514) 294: 3015.36 16.688917 ( 0.101012 0.519095 -4.050834) 295: 3015.66 41.306132 ( 4.245070 -4.154257 2.455129) 296: 3016.02 42.777879 ( -4.630419 4.544395 -0.827998) 297: 3016.19 23.014885 ( -2.484390 2.573733 3.196653) 298: 3016.91 36.279952 ( -3.857910 -4.121778 2.099387) 299: 3017.06 19.660574 ( -1.455662 1.398149 3.948012) 300: 3019.57 19.004019 ( -1.357826 -1.303744 3.931994) 301: 3020.03 20.257391 ( 1.426918 1.509048 3.993003) 302: 3020.48 20.858858 ( -1.287136 1.166945 4.223787) 303: 3020.71 21.122306 ( 1.103974 -1.253816 4.281529) 304: 3096.05 9.428779 ( 2.387952 1.928032 -0.095692) 305: 3096.20 9.382443 ( 1.819568 2.458857 -0.160122) 306: 3096.85 5.529979 ( 0.387321 -2.308995 -0.220231) 307: 3096.91 12.375105 ( -2.032775 2.866568 0.160375) 308: 3097.06 14.731300 ( -2.997531 2.395290 0.093258) 309: 3097.11 0.526510 ( 0.293844 -0.659386 0.073322) 310: 3097.16 5.662120 ( -1.809328 -1.545235 0.026441) 311: 3098.70 5.371216 ( 1.654105 1.620713 0.091874) 312: 3100.39 6.708115 ( -1.874894 1.786863 0.003034) 313: 3101.53 6.106865 ( 1.694674 -1.798360 0.029098) 314: 3101.71 6.758151 ( -1.825062 -1.851292 -0.004260) 315: 3102.21 6.641345 ( 1.770881 1.871236 0.061684) 316: 3128.85 14.892764 ( -1.616896 1.596756 3.119100) 317: 3129.48 12.728148 ( -2.136511 1.793211 -2.224379) 318: 3129.51 42.581048 ( -3.391673 -0.025754 5.574670) 319: 3129.54 16.151034 ( -0.045210 4.002101 -0.363561) 320: 3129.69 29.147293 ( 2.699946 -1.703194 4.353931) 321: 3129.82 22.021907 ( -2.345354 -2.572337 -3.147111) 322: 3130.27 14.152990 ( 1.357833 1.378267 3.226401) 323: 3130.38 13.237616 ( -0.481625 -0.303202 -3.593567) 324: 3134.94 29.149468 ( -3.508632 3.406984 2.287232) 325: 3135.39 32.294089 ( 2.984291 4.108443 -2.551233) 326: 3135.48 27.294770 ( 4.146737 -2.231196 2.262987) 327: 3135.59 23.246665 ( 2.576669 3.412513 2.227600) 328: 3161.19 25.220195 ( 1.435915 -1.536430 4.560452) 329: 3161.35 28.071307 ( 1.507110 -1.395560 -4.883886) 330: 3162.29 27.141909 ( 1.589382 1.600205 -4.696288) 331: 3165.91 28.120893 ( 0.705392 0.670714 5.212817) 332: 3167.97 32.194619 ( -3.616043 3.488904 2.635603) 333: 3168.10 28.382458 ( -2.749928 3.314788 -3.135687) 334: 3168.15 43.874913 ( -4.829977 -4.492140 -0.605732) 335: 3168.18 6.256422 ( -0.592555 -1.224515 -2.099015) 336: 3245.10 0.467718 ( 0.093015 -0.672284 0.084266) 337: 3245.45 0.433601 ( -0.024965 0.657661 0.021432) 338: 3245.60 0.932463 ( 0.869508 -0.402830 -0.118939) 339: 3245.74 0.365612 ( -0.576775 0.075648 -0.164985) 340: 3262.36 1.545229 ( 1.239204 -0.097080 -0.013352) 341: 3262.74 1.856753 ( 0.498895 1.267748 0.025923) 342: 3262.98 1.867710 ( 0.705863 -1.170235 -0.004346) 343: 3263.19 1.317336 ( 1.035180 0.495650 -0.008343) 344: 3832.27 129.263177 ( 1.334332 5.782248 9.697852) The first frequency considered to be a vibration is 11 The total number of vibrations considered is 334 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 853.92 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. 11.11 E(vib) ... 0.58 freq. 14.98 E(vib) ... 0.57 freq. 19.48 E(vib) ... 0.57 freq. 21.10 E(vib) ... 0.56 freq. 23.29 E(vib) ... 0.56 freq. 25.65 E(vib) ... 0.56 freq. 28.44 E(vib) ... 0.55 freq. 30.54 E(vib) ... 0.55 freq. 31.21 E(vib) ... 0.55 freq. 37.93 E(vib) ... 0.54 freq. 40.35 E(vib) ... 0.54 freq. 46.67 E(vib) ... 0.53 freq. 60.70 E(vib) ... 0.51 freq. 70.68 E(vib) ... 0.50 freq. 75.79 E(vib) ... 0.49 freq. 76.88 E(vib) ... 0.49 freq. 82.77 E(vib) ... 0.48 freq. 86.19 E(vib) ... 0.48 freq. 87.57 E(vib) ... 0.48 freq. 91.19 E(vib) ... 0.47 freq. 92.81 E(vib) ... 0.47 freq. 94.36 E(vib) ... 0.47 freq. 100.14 E(vib) ... 0.46 freq. 104.56 E(vib) ... 0.46 freq. 106.94 E(vib) ... 0.45 freq. 110.87 E(vib) ... 0.45 freq. 112.35 E(vib) ... 0.45 freq. 113.12 E(vib) ... 0.45 freq. 116.83 E(vib) ... 0.44 freq. 121.32 E(vib) ... 0.44 freq. 123.20 E(vib) ... 0.43 freq. 148.04 E(vib) ... 0.41 freq. 148.87 E(vib) ... 0.40 freq. 157.95 E(vib) ... 0.40 freq. 180.92 E(vib) ... 0.37 freq. 184.61 E(vib) ... 0.37 freq. 188.41 E(vib) ... 0.36 freq. 192.21 E(vib) ... 0.36 freq. 192.56 E(vib) ... 0.36 freq. 194.57 E(vib) ... 0.36 freq. 196.41 E(vib) ... 0.36 freq. 216.63 E(vib) ... 0.34 freq. 224.19 E(vib) ... 0.33 freq. 229.89 E(vib) ... 0.32 freq. 230.48 E(vib) ... 0.32 freq. 230.88 E(vib) ... 0.32 freq. 230.95 E(vib) ... 0.32 freq. 238.72 E(vib) ... 0.32 freq. 248.14 E(vib) ... 0.31 freq. 253.62 E(vib) ... 0.30 freq. 256.43 E(vib) ... 0.30 freq. 275.46 E(vib) ... 0.28 freq. 276.05 E(vib) ... 0.28 freq. 276.10 E(vib) ... 0.28 freq. 276.67 E(vib) ... 0.28 freq. 291.27 E(vib) ... 0.27 freq. 292.55 E(vib) ... 0.27 freq. 295.02 E(vib) ... 0.27 freq. 298.50 E(vib) ... 0.26 freq. 299.49 E(vib) ... 0.26 freq. 313.17 E(vib) ... 0.25 freq. 313.66 E(vib) ... 0.25 freq. 314.75 E(vib) ... 0.25 freq. 358.18 E(vib) ... 0.22 freq. 359.45 E(vib) ... 0.22 freq. 381.68 E(vib) ... 0.21 freq. 385.96 E(vib) ... 0.20 freq. 387.18 E(vib) ... 0.20 freq. 388.29 E(vib) ... 0.20 freq. 418.05 E(vib) ... 0.18 freq. 420.57 E(vib) ... 0.18 freq. 440.92 E(vib) ... 0.17 freq. 443.74 E(vib) ... 0.17 freq. 444.82 E(vib) ... 0.17 freq. 478.28 E(vib) ... 0.15 freq. 483.01 E(vib) ... 0.15 freq. 483.73 E(vib) ... 0.15 freq. 489.24 E(vib) ... 0.15 freq. 491.12 E(vib) ... 0.14 freq. 524.78 E(vib) ... 0.13 freq. 524.98 E(vib) ... 0.13 freq. 525.04 E(vib) ... 0.13 freq. 525.41 E(vib) ... 0.13 freq. 528.84 E(vib) ... 0.13 freq. 528.96 E(vib) ... 0.13 freq. 529.58 E(vib) ... 0.13 freq. 529.62 E(vib) ... 0.13 freq. 559.20 E(vib) ... 0.12 freq. 574.13 E(vib) ... 0.11 freq. 574.98 E(vib) ... 0.11 freq. 575.21 E(vib) ... 0.11 freq. 579.43 E(vib) ... 0.11 freq. 583.20 E(vib) ... 0.11 freq. 585.40 E(vib) ... 0.11 freq. 585.82 E(vib) ... 0.11 freq. 587.68 E(vib) ... 0.10 freq. 599.61 E(vib) ... 0.10 freq. 600.36 E(vib) ... 0.10 freq. 605.27 E(vib) ... 0.10 freq. 606.45 E(vib) ... 0.10 freq. 608.42 E(vib) ... 0.10 freq. 611.39 E(vib) ... 0.10 freq. 614.84 E(vib) ... 0.10 freq. 621.27 E(vib) ... 0.09 freq. 643.79 E(vib) ... 0.09 freq. 673.24 E(vib) ... 0.08 freq. 685.81 E(vib) ... 0.07 freq. 686.46 E(vib) ... 0.07 freq. 696.86 E(vib) ... 0.07 freq. 740.86 E(vib) ... 0.06 freq. 743.75 E(vib) ... 0.06 freq. 752.84 E(vib) ... 0.06 freq. 753.42 E(vib) ... 0.06 freq. 761.40 E(vib) ... 0.06 freq. 762.37 E(vib) ... 0.06 freq. 764.53 E(vib) ... 0.06 freq. 784.57 E(vib) ... 0.05 freq. 814.23 E(vib) ... 0.05 freq. 825.40 E(vib) ... 0.04 freq. 828.16 E(vib) ... 0.04 freq. 832.06 E(vib) ... 0.04 freq. 833.17 E(vib) ... 0.04 freq. 839.49 E(vib) ... 0.04 freq. 840.78 E(vib) ... 0.04 freq. 855.85 E(vib) ... 0.04 freq. 867.33 E(vib) ... 0.04 freq. 873.73 E(vib) ... 0.04 freq. 874.18 E(vib) ... 0.04 freq. 877.72 E(vib) ... 0.04 freq. 878.27 E(vib) ... 0.04 freq. 880.61 E(vib) ... 0.04 freq. 882.49 E(vib) ... 0.04 freq. 883.05 E(vib) ... 0.04 freq. 906.78 E(vib) ... 0.03 freq. 906.99 E(vib) ... 0.03 freq. 907.46 E(vib) ... 0.03 freq. 908.99 E(vib) ... 0.03 freq. 941.03 E(vib) ... 0.03 freq. 941.25 E(vib) ... 0.03 freq. 941.90 E(vib) ... 0.03 freq. 941.97 E(vib) ... 0.03 freq. 951.33 E(vib) ... 0.03 freq. 951.95 E(vib) ... 0.03 freq. 952.17 E(vib) ... 0.03 freq. 952.73 E(vib) ... 0.03 freq. 976.36 E(vib) ... 0.03 freq. 976.82 E(vib) ... 0.03 freq. 977.16 E(vib) ... 0.03 freq. 979.35 E(vib) ... 0.03 freq. 1018.79 E(vib) ... 0.02 freq. 1019.09 E(vib) ... 0.02 freq. 1020.83 E(vib) ... 0.02 freq. 1020.96 E(vib) ... 0.02 freq. 1021.08 E(vib) ... 0.02 freq. 1021.27 E(vib) ... 0.02 freq. 1023.08 E(vib) ... 0.02 freq. 1023.80 E(vib) ... 0.02 freq. 1027.71 E(vib) ... 0.02 freq. 1029.54 E(vib) ... 0.02 freq. 1030.23 E(vib) ... 0.02 freq. 1030.34 E(vib) ... 0.02 freq. 1035.52 E(vib) ... 0.02 freq. 1037.43 E(vib) ... 0.02 freq. 1041.24 E(vib) ... 0.02 freq. 1042.90 E(vib) ... 0.02 freq. 1044.11 E(vib) ... 0.02 freq. 1044.67 E(vib) ... 0.02 freq. 1044.78 E(vib) ... 0.02 freq. 1045.43 E(vib) ... 0.02 freq. 1047.88 E(vib) ... 0.02 freq. 1048.09 E(vib) ... 0.02 freq. 1048.37 E(vib) ... 0.02 freq. 1048.50 E(vib) ... 0.02 freq. 1049.97 E(vib) ... 0.02 freq. 1050.46 E(vib) ... 0.02 freq. 1050.67 E(vib) ... 0.02 freq. 1051.24 E(vib) ... 0.02 freq. 1055.04 E(vib) ... 0.02 freq. 1055.06 E(vib) ... 0.02 freq. 1055.21 E(vib) ... 0.02 freq. 1055.64 E(vib) ... 0.02 freq. 1058.54 E(vib) ... 0.02 freq. 1059.06 E(vib) ... 0.02 freq. 1059.50 E(vib) ... 0.02 freq. 1073.39 E(vib) ... 0.02 freq. 1178.92 E(vib) ... 0.01 freq. 1180.67 E(vib) ... 0.01 freq. 1181.03 E(vib) ... 0.01 freq. 1181.53 E(vib) ... 0.01 freq. 1194.96 E(vib) ... 0.01 freq. 1225.23 E(vib) ... 0.01 freq. 1226.18 E(vib) ... 0.01 freq. 1252.62 E(vib) ... 0.01 freq. 1254.37 E(vib) ... 0.01 freq. 1254.45 E(vib) ... 0.01 freq. 1254.49 E(vib) ... 0.01 freq. 1255.14 E(vib) ... 0.01 freq. 1262.57 E(vib) ... 0.01 freq. 1263.07 E(vib) ... 0.01 freq. 1272.27 E(vib) ... 0.01 freq. 1286.79 E(vib) ... 0.01 freq. 1328.87 E(vib) ... 0.01 freq. 1330.60 E(vib) ... 0.01 freq. 1331.05 E(vib) ... 0.01 freq. 1332.83 E(vib) ... 0.01 freq. 1334.02 E(vib) ... 0.01 freq. 1339.46 E(vib) ... 0.01 freq. 1341.72 E(vib) ... 0.01 freq. 1364.98 E(vib) ... 0.01 freq. 1367.97 E(vib) ... 0.01 freq. 1368.37 E(vib) ... 0.01 freq. 1368.59 E(vib) ... 0.01 freq. 1369.34 E(vib) ... 0.01 freq. 1372.75 E(vib) ... 0.01 freq. 1373.55 E(vib) ... 0.01 freq. 1376.13 E(vib) ... 0.01 freq. 1376.62 E(vib) ... 0.01 freq. 1379.71 E(vib) ... 0.01 freq. 1380.52 E(vib) ... 0.01 freq. 1384.10 E(vib) ... 0.00 freq. 1384.38 E(vib) ... 0.00 freq. 1384.84 E(vib) ... 0.00 freq. 1385.15 E(vib) ... 0.00 freq. 1393.83 E(vib) ... 0.00 freq. 1393.90 E(vib) ... 0.00 freq. 1394.26 E(vib) ... 0.00 freq. 1394.41 E(vib) ... 0.00 freq. 1401.17 E(vib) ... 0.00 freq. 1404.91 E(vib) ... 0.00 freq. 1416.92 E(vib) ... 0.00 freq. 1418.44 E(vib) ... 0.00 freq. 1418.67 E(vib) ... 0.00 freq. 1418.81 E(vib) ... 0.00 freq. 1431.34 E(vib) ... 0.00 freq. 1431.51 E(vib) ... 0.00 freq. 1431.68 E(vib) ... 0.00 freq. 1431.86 E(vib) ... 0.00 freq. 1431.96 E(vib) ... 0.00 freq. 1431.98 E(vib) ... 0.00 freq. 1432.05 E(vib) ... 0.00 freq. 1432.33 E(vib) ... 0.00 freq. 1433.37 E(vib) ... 0.00 freq. 1433.51 E(vib) ... 0.00 freq. 1433.79 E(vib) ... 0.00 freq. 1434.10 E(vib) ... 0.00 freq. 1434.22 E(vib) ... 0.00 freq. 1434.35 E(vib) ... 0.00 freq. 1434.38 E(vib) ... 0.00 freq. 1435.52 E(vib) ... 0.00 freq. 1442.75 E(vib) ... 0.00 freq. 1443.15 E(vib) ... 0.00 freq. 1443.41 E(vib) ... 0.00 freq. 1443.58 E(vib) ... 0.00 freq. 1483.98 E(vib) ... 0.00 freq. 1484.01 E(vib) ... 0.00 freq. 1484.08 E(vib) ... 0.00 freq. 1484.30 E(vib) ... 0.00 freq. 1492.43 E(vib) ... 0.00 freq. 1494.24 E(vib) ... 0.00 freq. 1499.75 E(vib) ... 0.00 freq. 1509.92 E(vib) ... 0.00 freq. 1518.15 E(vib) ... 0.00 freq. 1518.76 E(vib) ... 0.00 freq. 1527.11 E(vib) ... 0.00 freq. 1532.02 E(vib) ... 0.00 freq. 1554.60 E(vib) ... 0.00 freq. 1558.32 E(vib) ... 0.00 freq. 1559.77 E(vib) ... 0.00 freq. 1571.41 E(vib) ... 0.00 freq. 1587.18 E(vib) ... 0.00 freq. 1588.72 E(vib) ... 0.00 freq. 1609.60 E(vib) ... 0.00 freq. 1620.82 E(vib) ... 0.00 freq. 1633.66 E(vib) ... 0.00 freq. 1633.75 E(vib) ... 0.00 freq. 1633.81 E(vib) ... 0.00 freq. 1634.26 E(vib) ... 0.00 freq. 1675.56 E(vib) ... 0.00 freq. 1675.63 E(vib) ... 0.00 freq. 1675.67 E(vib) ... 0.00 freq. 1676.24 E(vib) ... 0.00 freq. 3014.75 E(vib) ... 0.00 freq. 3015.14 E(vib) ... 0.00 freq. 3015.36 E(vib) ... 0.00 freq. 3015.66 E(vib) ... 0.00 freq. 3016.02 E(vib) ... 0.00 freq. 3016.19 E(vib) ... 0.00 freq. 3016.91 E(vib) ... 0.00 freq. 3017.06 E(vib) ... 0.00 freq. 3019.57 E(vib) ... 0.00 freq. 3020.03 E(vib) ... 0.00 freq. 3020.48 E(vib) ... 0.00 freq. 3020.71 E(vib) ... 0.00 freq. 3096.05 E(vib) ... 0.00 freq. 3096.20 E(vib) ... 0.00 freq. 3096.85 E(vib) ... 0.00 freq. 3096.91 E(vib) ... 0.00 freq. 3097.06 E(vib) ... 0.00 freq. 3097.11 E(vib) ... 0.00 freq. 3097.16 E(vib) ... 0.00 freq. 3098.70 E(vib) ... 0.00 freq. 3100.39 E(vib) ... 0.00 freq. 3101.53 E(vib) ... 0.00 freq. 3101.71 E(vib) ... 0.00 freq. 3102.21 E(vib) ... 0.00 freq. 3128.85 E(vib) ... 0.00 freq. 3129.48 E(vib) ... 0.00 freq. 3129.51 E(vib) ... 0.00 freq. 3129.54 E(vib) ... 0.00 freq. 3129.69 E(vib) ... 0.00 freq. 3129.82 E(vib) ... 0.00 freq. 3130.27 E(vib) ... 0.00 freq. 3130.38 E(vib) ... 0.00 freq. 3134.94 E(vib) ... 0.00 freq. 3135.39 E(vib) ... 0.00 freq. 3135.48 E(vib) ... 0.00 freq. 3135.59 E(vib) ... 0.00 freq. 3161.19 E(vib) ... 0.00 freq. 3161.35 E(vib) ... 0.00 freq. 3162.29 E(vib) ... 0.00 freq. 3165.91 E(vib) ... 0.00 freq. 3167.97 E(vib) ... 0.00 freq. 3168.10 E(vib) ... 0.00 freq. 3168.15 E(vib) ... 0.00 freq. 3168.18 E(vib) ... 0.00 freq. 3245.10 E(vib) ... 0.00 freq. 3245.45 E(vib) ... 0.00 freq. 3245.60 E(vib) ... 0.00 freq. 3245.74 E(vib) ... 0.00 freq. 3262.36 E(vib) ... 0.00 freq. 3262.74 E(vib) ... 0.00 freq. 3262.98 E(vib) ... 0.00 freq. 3263.19 E(vib) ... 0.00 freq. 3832.27 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 ... -3717.05698853 Eh Zero point energy ... 0.93232048 Eh 585.04 kcal/mol Thermal vibrational correction ... 0.05484136 Eh 34.41 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -3716.06699414 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.05767391 Eh 36.19 kcal/mol Non-thermal (ZPE) correction 0.93232048 Eh 585.04 kcal/mol ----------------------------------------------------------------------- Total correction 0.98999439 Eh 621.23 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -3716.06699414 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -3716.06604993 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: 0.001259 0.001254 0.000709 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 ... 0.09978742 Eh 62.62 kcal/mol Rotational entropy ... 0.01924086 Eh 12.07 kcal/mol Translational entropy ... 0.02190867 Eh 13.75 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.14262870 Eh 89.50 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -3716.06604993 Eh Total entropy correction ... -0.14262870 Eh -89.50 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -3716.20867863 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.84830990 Eh 532.32 kcal/mol Timings for individual modules: Sum of individual times ... 31347.136 sec (= 522.452 min) GTO integral calculation ... 4.471 sec (= 0.075 min) 0.0 % SCF iterations ... 309.075 sec (= 5.151 min) 1.0 % Analytical frequency calculation... 31033.590 sec (= 517.226 min) 99.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 8 hours 42 minutes 43 seconds 589 msec