***************** * 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 = 002_Freq_OH+.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMG2dien,CH3CN)]2++H+ Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 3300 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> %MOInp "002_Opt_OH+.gbw" | 12> | 13> * xyz 3 5 | 14> Fe -0.09798296098545 0.04384697569497 -0.01200000451114 newGTO "def2-TZVPP" end | 15> O -0.18474896934247 0.00819688037778 1.73549004468838 newGTO "def2-TZVP" end | 16> H 0.55382658800784 0.41942534750128 2.20959925897251 newGTO "def2-TZVP" end | 17> N 1.95916032433015 0.00455998163691 -0.02636334049741 newGTO "def2-TZVP" end | 18> N -0.42943951349788 1.90721512815984 -0.24244358465627 newGTO "def2-TZVP" end | 19> N -1.13193742163232 -1.53840453237948 -0.20146151863072 newGTO "def2-TZVP" end | 20> N -0.21578634602664 -0.00321056785288 -2.14713922197176 newGTO "def2-TZVP" end | 21> N 0.13232281662027 3.96913078555252 0.71516607456724 | 22> N -1.55842112141183 2.68451346184919 1.6528782279208 | 23> N -2.54592344827424 -2.94436757399632 1.0259628878519 | 24> N -0.24769316058797 -3.02871521125982 1.35135143372639 | 25> C -0.22753235808059 2.36386371996943 -1.6139714515061 | 26> C -0.82568564493844 1.30193619971128 -2.48958610350234 | 27> C -1.09397958056224 -1.14210465199045 -2.5165221339387 | 28> C -2.00781694071282 -1.45079851804704 -1.36461008169103 | 29> C -0.61124084586594 2.85090487700551 0.72557641264392 | 30> C 1.52169537590974 3.9642654602633 0.31460675953623 | 31> C -0.41211356054323 5.26629998278818 1.06301841699594 | 32> C -1.45258806706468 3.26129250671184 2.97719329228467 | 33> C -2.77437299645309 1.94158681148631 1.4076822650238 | 34> C 1.08992549229635 -0.15399614623712 -2.80946390151001 | 35> C -1.31156507292811 -2.49945012822612 0.73422342161892 | 36> C -3.699714101237 -2.07368128975193 1.05821242250942 | 37> C -2.81356905149442 -4.34018040397291 1.30373305759183 | 38> C -0.31774216044488 -3.52815256060609 2.7069197260692 | 39> C 1.04490821938875 -3.15794799501971 0.71907997769277 | 40> H 0.83871275912358 2.5157444089486 -1.84992779030188 | 41> H -0.74070547180285 3.32407750386794 -1.77808738186217 | 42> H -1.90697123560899 1.23672774300385 -2.30642025926662 | 43> H -0.6585414235758 1.50815122531322 -3.56004404641089 | 44> H -0.45053030043534 -2.00864112212558 -2.71549986146647 | 45> H -1.64538328549475 -0.89313525848827 -3.43797038067976 | 46> H -2.7799181882292 -0.67295286366539 -1.2387206573546 | 47> H -2.52963284713398 -2.40550402079224 -1.53308167188014 | 48> H 1.89970933463689 2.93586464033793 0.24785362192706 | 49> H 2.10968482970894 4.49673144453603 1.08087754908769 | 50> H 1.66488375776034 4.47809264795877 -0.65126786531987 | 51> H -1.50894158392267 5.22480813061579 1.08557562963554 | 52> H -0.10532608968845 5.98287619903823 0.28246951031131 | 53> H -0.03182027077446 5.62674686528449 2.03378853375267 | 54> H -0.41711575471305 3.56356420331535 3.17866073518543 | 55> H -1.74583589740479 2.48997435771088 3.70845224747845 | 56> H -2.12345533813186 4.1278999047126 3.10153784822963 | 57> H -2.85219696359447 1.67298297693416 0.34683315594944 | 58> H -3.63485239770663 2.57912607687179 1.67444953007164 | 59> H -2.80617268647651 1.03465585813375 2.0307325630786 | 60> H 0.92000582362102 -0.23139607036387 -3.89701294663155 | 61> H 1.58448854858252 -1.06889790581652 -2.45859971422306 | 62> H 1.72635765723532 0.71678058000764 -2.61027710444328 | 63> H -3.38778947715589 -1.02156618124388 1.062965973703 | 64> H -4.2596196676041 -2.26888211649769 1.98900937719824 | 65> H -4.37255858359863 -2.259545698172 0.20369117146101 | 66> H -1.95383029728819 -4.95883644686166 1.01464348452624 | 67> H -3.68417542591729 -4.64921773225423 0.70106816570015 | 68> H -3.0515113623668 -4.50747435879795 2.36823708675136 | 69> H -1.23144253700528 -3.16917567913252 3.19751633289496 | 70> H 0.55396851042057 -3.13895143614222 3.25892372853144 | 71> H -0.28592463286653 -4.63049992632726 2.73862994029791 | 72> H 0.97630240419428 -2.91423091094562 -0.34879823922446 | 73> H 1.38350572407615 -4.20372732286906 0.820978231684 | 74> H 1.78829910801561 -2.50687991334931 1.20560921624798 | 75> C 3.10699101873623 0.06982895133551 -0.04170602197638 | 76> C 4.53417431574835 0.14835384034218 -0.09740597435291 | 77> H 4.94857318539844 -0.85561143915134 -0.29055306020917 | 78> H 4.83066208576274 0.82859458251807 -0.91387031974739 | 79> H 4.92421677172979 0.5314932371733 0.86048692229189 | 80> * | 81> | 82> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.097983 0.043847 -0.012000 O -0.184749 0.008197 1.735490 H 0.553827 0.419425 2.209599 N 1.959160 0.004560 -0.026363 N -0.429440 1.907215 -0.242444 N -1.131937 -1.538405 -0.201462 N -0.215786 -0.003211 -2.147139 N 0.132323 3.969131 0.715166 N -1.558421 2.684513 1.652878 N -2.545923 -2.944368 1.025963 N -0.247693 -3.028715 1.351351 C -0.227532 2.363864 -1.613971 C -0.825686 1.301936 -2.489586 C -1.093980 -1.142105 -2.516522 C -2.007817 -1.450799 -1.364610 C -0.611241 2.850905 0.725576 C 1.521695 3.964265 0.314607 C -0.412114 5.266300 1.063018 C -1.452588 3.261293 2.977193 C -2.774373 1.941587 1.407682 C 1.089925 -0.153996 -2.809464 C -1.311565 -2.499450 0.734223 C -3.699714 -2.073681 1.058212 C -2.813569 -4.340180 1.303733 C -0.317742 -3.528153 2.706920 C 1.044908 -3.157948 0.719080 H 0.838713 2.515744 -1.849928 H -0.740705 3.324078 -1.778087 H -1.906971 1.236728 -2.306420 H -0.658541 1.508151 -3.560044 H -0.450530 -2.008641 -2.715500 H -1.645383 -0.893135 -3.437970 H -2.779918 -0.672953 -1.238721 H -2.529633 -2.405504 -1.533082 H 1.899709 2.935865 0.247854 H 2.109685 4.496731 1.080878 H 1.664884 4.478093 -0.651268 H -1.508942 5.224808 1.085576 H -0.105326 5.982876 0.282470 H -0.031820 5.626747 2.033789 H -0.417116 3.563564 3.178661 H -1.745836 2.489974 3.708452 H -2.123455 4.127900 3.101538 H -2.852197 1.672983 0.346833 H -3.634852 2.579126 1.674450 H -2.806173 1.034656 2.030733 H 0.920006 -0.231396 -3.897013 H 1.584489 -1.068898 -2.458600 H 1.726358 0.716781 -2.610277 H -3.387789 -1.021566 1.062966 H -4.259620 -2.268882 1.989009 H -4.372559 -2.259546 0.203691 H -1.953830 -4.958836 1.014643 H -3.684175 -4.649218 0.701068 H -3.051511 -4.507474 2.368237 H -1.231443 -3.169176 3.197516 H 0.553969 -3.138951 3.258924 H -0.285925 -4.630500 2.738630 H 0.976302 -2.914231 -0.348798 H 1.383506 -4.203727 0.820978 H 1.788299 -2.506880 1.205609 C 3.106991 0.069829 -0.041706 C 4.534174 0.148354 -0.097406 H 4.948573 -0.855611 -0.290553 H 4.830662 0.828595 -0.913870 H 4.924217 0.531493 0.860487 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.185161 0.082859 -0.022677 1 O 8.0000 0 15.999 -0.349125 0.015490 3.279601 2 H 1.0000 0 1.008 1.046581 0.792599 4.175537 3 N 7.0000 0 14.007 3.702276 0.008617 -0.049819 4 N 7.0000 0 14.007 -0.811523 3.604114 -0.458152 5 N 7.0000 0 14.007 -2.139052 -2.907163 -0.380707 6 N 7.0000 0 14.007 -0.407777 -0.006067 -4.057505 7 N 7.0000 0 14.007 0.250054 7.500570 1.351468 8 N 7.0000 0 14.007 -2.944989 5.072995 3.123487 9 N 7.0000 0 14.007 -4.811098 -5.564048 1.938789 10 N 7.0000 0 14.007 -0.468072 -5.723442 2.553684 11 C 6.0000 0 12.011 -0.429974 4.467055 -3.049964 12 C 6.0000 0 12.011 -1.560320 2.460303 -4.704636 13 C 6.0000 0 12.011 -2.067322 -2.158265 -4.755538 14 C 6.0000 0 12.011 -3.794224 -2.741612 -2.578739 15 C 6.0000 0 12.011 -1.155078 5.387429 1.371141 16 C 6.0000 0 12.011 2.875588 7.491376 0.594521 17 C 6.0000 0 12.011 -0.778782 9.951865 2.008814 18 C 6.0000 0 12.011 -2.744994 6.162950 5.626080 19 C 6.0000 0 12.011 -5.242805 3.669067 2.660134 20 C 6.0000 0 12.011 2.059661 -0.291011 -5.309117 21 C 6.0000 0 12.011 -2.478499 -4.723276 1.387481 22 C 6.0000 0 12.011 -6.991446 -3.918690 1.999732 23 C 6.0000 0 12.011 -5.316875 -8.201752 2.463698 24 C 6.0000 0 12.011 -0.600446 -6.667242 5.115337 25 C 6.0000 0 12.011 1.974590 -5.967657 1.358864 26 H 1.0000 0 1.008 1.584937 4.754068 -3.495857 27 H 1.0000 0 1.008 -1.399730 6.281596 -3.360098 28 H 1.0000 0 1.008 -3.603653 2.337077 -4.358503 29 H 1.0000 0 1.008 -1.244463 2.849993 -6.727508 30 H 1.0000 0 1.008 -0.851379 -3.795782 -5.131551 31 H 1.0000 0 1.008 -3.109324 -1.687781 -6.496822 32 H 1.0000 0 1.008 -5.253284 -1.271697 -2.340843 33 H 1.0000 0 1.008 -4.780313 -4.545744 -2.897105 34 H 1.0000 0 1.008 3.589930 5.547980 0.468375 35 H 1.0000 0 1.008 3.986727 8.497591 2.042563 36 H 1.0000 0 1.008 3.146174 8.462369 -1.230718 37 H 1.0000 0 1.008 -2.851486 9.873456 2.051441 38 H 1.0000 0 1.008 -0.199037 11.305998 0.533790 39 H 1.0000 0 1.008 -0.060132 10.633011 3.843303 40 H 1.0000 0 1.008 -0.788235 6.734160 6.006798 41 H 1.0000 0 1.008 -3.299152 4.705370 7.007959 42 H 1.0000 0 1.008 -4.012749 7.800600 5.861057 43 H 1.0000 0 1.008 -5.389871 3.161480 0.655420 44 H 1.0000 0 1.008 -6.868876 4.873842 3.164251 45 H 1.0000 0 1.008 -5.302898 1.955216 3.837528 46 H 1.0000 0 1.008 1.738559 -0.437275 -7.364287 47 H 1.0000 0 1.008 2.994249 -2.019924 -4.646080 48 H 1.0000 0 1.008 3.262343 1.354519 -4.932709 49 H 1.0000 0 1.008 -6.401994 -1.930480 2.008715 50 H 1.0000 0 1.008 -8.049515 -4.287566 3.758683 51 H 1.0000 0 1.008 -8.262938 -4.269923 0.384921 52 H 1.0000 0 1.008 -3.692204 -9.370843 1.917398 53 H 1.0000 0 1.008 -6.962083 -8.785748 1.324827 54 H 1.0000 0 1.008 -5.766521 -8.517892 4.475320 55 H 1.0000 0 1.008 -2.327089 -5.988874 6.042430 56 H 1.0000 0 1.008 1.046849 -5.931759 6.158473 57 H 1.0000 0 1.008 -0.540319 -8.750377 5.175261 58 H 1.0000 0 1.008 1.844944 -5.507098 -0.659133 59 H 1.0000 0 1.008 2.614447 -7.943893 1.551424 60 H 1.0000 0 1.008 3.379396 -4.737316 2.278271 61 C 6.0000 0 12.011 5.871362 0.131958 -0.078813 62 C 6.0000 0 12.011 8.568348 0.280348 -0.184071 63 H 1.0000 0 1.008 9.351448 -1.616871 -0.549066 64 H 1.0000 0 1.008 9.128628 1.565817 -1.726965 65 H 1.0000 0 1.008 9.305421 1.004377 1.626085 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.750005926148 0.00000000 0.00000000 H 2 1 0 0.969217340516 116.23402151 0.00000000 N 1 2 3 2.057568533401 93.21895932 30.05306283 N 1 2 3 1.906596066673 97.58418856 288.45097819 N 1 2 3 1.899599254271 93.18954958 152.21920714 N 1 2 3 2.138904282073 173.52731533 186.87937701 N 5 1 2 2.341813261808 140.29894095 40.70000896 N 8 5 1 2.321241222902 60.21094139 278.38408659 N 6 1 2 2.341507896967 140.94571521 14.57780549 N 10 6 1 2.322682648348 59.84908814 284.04863342 C 5 1 2 1.459583202615 113.28436900 171.02864814 C 7 1 2 1.480761664268 103.54154842 87.80780608 C 7 1 2 1.484838990504 107.32438252 329.18195237 C 6 1 2 1.458682393615 110.87536869 143.28886789 C 9 8 5 1.335936089054 30.03102221 1.37970570 C 8 5 1 1.445969413492 96.56059904 69.25754195 C 8 5 1 1.449158427215 142.76555266 219.42510576 C 9 8 5 1.448338735133 95.49522953 156.07467301 C 9 8 5 1.445890739460 145.93441464 309.91655338 C 7 1 2 1.471833440479 113.74090337 207.87681900 C 11 10 6 1.338951812917 30.10422942 0.82358025 C 10 6 1 1.445810329511 97.58527079 74.01669116 C 10 6 1 1.448131172390 142.27130458 225.52176485 C 11 10 6 1.446343639495 95.50411331 154.37612546 C 11 10 6 1.444744487455 145.81343030 308.20408306 H 12 5 1 1.102552396698 112.20817644 280.64124241 H 12 5 1 1.101040959289 110.39163243 160.90787238 H 13 7 1 1.098626596216 108.33116027 281.53602753 H 13 7 1 1.102878975706 109.07753417 163.26772751 H 14 7 1 1.097499232903 107.69498880 265.23482095 H 14 7 1 1.102315143748 109.30309949 147.34956738 H 15 6 1 1.103191889753 111.81441768 293.80650467 H 15 6 1 1.100970986842 110.76479190 174.19724495 H 17 8 5 1.097706145012 110.54154281 330.19591317 H 17 8 5 1.102915475051 108.55217989 211.76937265 H 17 8 5 1.103374407195 111.44594856 92.56765107 H 18 8 5 1.097844303401 110.27006413 17.82289177 H 18 8 5 1.103112243471 107.88655701 259.51450056 H 18 8 5 1.103149836120 111.97445462 140.39418322 H 19 9 8 1.097342343466 110.27480953 328.81099147 H 19 9 8 1.102572281770 107.96352765 210.09148692 H 19 9 8 1.102965478268 111.81021117 91.12643951 H 20 9 8 1.097089523248 110.45277090 20.07856703 H 20 9 8 1.103651162547 108.53425355 261.06078300 H 20 9 8 1.100784560366 110.58786659 142.20313451 H 21 7 1 1.103461085676 108.30582132 176.48502229 H 21 7 1 1.097608092283 109.95443415 57.44698812 H 21 7 1 1.096801434930 110.59199817 295.75298211 H 23 10 6 1.097390435947 110.52599852 328.47857868 H 23 10 6 1.103621573217 108.49139996 210.15891257 H 23 10 6 1.103391065876 111.58714540 90.92339971 H 24 10 6 1.097933880588 110.35807346 17.31478792 H 24 10 6 1.103025158995 108.12712167 258.85809250 H 24 10 6 1.103527362017 111.77750759 139.71272554 H 25 11 10 1.097450595785 110.26408844 329.70641685 H 25 11 10 1.102753566178 107.99868372 211.19073136 H 25 11 10 1.103262256882 111.75049760 92.06437106 H 26 11 10 1.097482875089 110.48958682 19.61895045 H 26 11 10 1.103941088512 108.58790653 260.58310026 H 26 11 10 1.101467366849 110.95624663 141.80096972 C 4 1 2 1.149787258279 175.63638147 263.96399241 C 62 4 1 1.430426791611 178.52918152 270.66926116 H 63 62 4 1.103167486092 109.36900666 284.00786844 H 63 62 4 1.103288943289 109.31638791 43.64859270 H 63 62 4 1.102945019625 109.76035337 163.74233579 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.307031933159 0.00000000 0.00000000 H 2 1 0 1.831555337823 116.23402151 0.00000000 N 1 2 3 3.888241029902 93.21895932 30.05306283 N 1 2 3 3.602944414024 97.58418856 288.45097819 N 1 2 3 3.589722354774 93.18954958 152.21920714 N 1 2 3 4.041943319789 173.52731533 186.87937701 N 5 1 2 4.425385721602 140.29894095 40.70000896 N 8 5 1 4.386510202053 60.21094139 278.38408659 N 6 1 2 4.424808665682 140.94571521 14.57780549 N 10 6 1 4.389234101389 59.84908814 284.04863342 C 5 1 2 2.758212522614 113.28436900 171.02864814 C 7 1 2 2.798234015076 103.54154842 87.80780608 C 7 1 2 2.805939045021 107.32438252 329.18195237 C 6 1 2 2.756510240304 110.87536869 143.28886789 C 9 8 5 2.524553340734 30.03102221 1.37970570 C 8 5 1 2.732486189527 96.56059904 69.25754195 C 8 5 1 2.738512552101 142.76555266 219.42510576 C 9 8 5 2.736963558551 95.49522953 156.07467301 C 9 8 5 2.732337517153 145.93441464 309.91655338 C 7 1 2 2.781362117252 113.74090337 207.87681900 C 11 10 6 2.530252232930 30.10422942 0.82358025 C 10 6 1 2.732185564371 97.58527079 74.01669116 C 10 6 1 2.736571321811 142.27130458 225.52176485 C 11 10 6 2.733193374185 95.50411331 154.37612546 C 11 10 6 2.730171414782 145.81343030 308.20408306 H 12 5 1 2.083522078058 112.20817644 280.64124241 H 12 5 1 2.080665875287 110.39163243 160.90787238 H 13 7 1 2.076103390290 108.33116027 281.53602753 H 13 7 1 2.084139222944 109.07753417 163.26772751 H 14 7 1 2.073972982375 107.69498880 265.23482095 H 14 7 1 2.083073734958 109.30309949 147.34956738 H 15 6 1 2.084730544796 111.81441768 293.80650467 H 15 6 1 2.080533646524 110.76479190 174.19724495 H 17 8 5 2.074363989595 110.54154281 330.19591317 H 17 8 5 2.084208196710 108.55217989 211.76937265 H 17 8 5 2.085075452776 111.44594856 92.56765107 H 18 8 5 2.074625071113 110.27006413 17.82289177 H 18 8 5 2.084580035135 107.88655701 259.51450056 H 18 8 5 2.084651074948 111.97445462 140.39418322 H 19 9 8 2.073676504306 110.27480953 328.81099147 H 19 9 8 2.083559655399 107.96352765 210.09148692 H 19 9 8 2.084302689097 111.81021117 91.12643951 H 20 9 8 2.073198743334 110.45277090 20.07856703 H 20 9 8 2.085598444597 108.53425355 261.06078300 H 20 9 8 2.080181351541 110.58786659 142.20313451 H 21 7 1 2.085239251368 108.30582132 176.48502229 H 21 7 1 2.074178696791 109.95443415 57.44698812 H 21 7 1 2.072654335309 110.59199817 295.75298211 H 23 10 6 2.073767385924 110.52599852 328.47857868 H 23 10 6 2.085542528867 108.49139996 210.15891257 H 23 10 6 2.085106933121 111.58714540 90.92339971 H 24 10 6 2.074794347464 110.35807346 17.31478792 H 24 10 6 2.084415469325 108.12712167 258.85809250 H 24 10 6 2.085364495502 111.77750759 139.71272554 H 25 11 10 2.073881071542 110.26408844 329.70641685 H 25 11 10 2.083902233282 107.99868372 211.19073136 H 25 11 10 2.084863519399 111.75049760 92.06437106 H 26 11 10 2.073942070587 110.48958682 19.61895045 H 26 11 10 2.086146325270 108.58790653 260.58310026 H 26 11 10 2.081471668795 110.95624663 141.80096972 C 4 1 2 2.172783030420 175.63638147 263.96399241 C 62 4 1 2.703114890769 178.52918152 270.66926116 H 63 62 4 2.084684428560 109.36900666 284.00786844 H 63 62 4 2.084913949400 109.31638791 43.64859270 H 63 62 4 2.084264027863 109.76035337 163.74233579 --------------------- BASIS SET INFORMATION --------------------- There are 7 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 N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 5 Atom 8N basis set group => 5 Atom 9N basis set group => 5 Atom 10N basis set group => 5 Atom 11C basis set group => 6 Atom 12C basis set group => 6 Atom 13C basis set group => 6 Atom 14C basis set group => 6 Atom 15C basis set group => 6 Atom 16C basis set group => 6 Atom 17C basis set group => 6 Atom 18C basis set group => 6 Atom 19C basis set group => 6 Atom 20C basis set group => 6 Atom 21C basis set group => 6 Atom 22C basis set group => 6 Atom 23C basis set group => 6 Atom 24C basis set group => 6 Atom 25C basis set group => 6 Atom 26H basis set group => 7 Atom 27H basis set group => 7 Atom 28H basis set group => 7 Atom 29H basis set group => 7 Atom 30H basis set group => 7 Atom 31H basis set group => 7 Atom 32H basis set group => 7 Atom 33H basis set group => 7 Atom 34H basis set group => 7 Atom 35H basis set group => 7 Atom 36H basis set group => 7 Atom 37H basis set group => 7 Atom 38H basis set group => 7 Atom 39H basis set group => 7 Atom 40H basis set group => 7 Atom 41H basis set group => 7 Atom 42H basis set group => 7 Atom 43H basis set group => 7 Atom 44H basis set group => 7 Atom 45H basis set group => 7 Atom 46H basis set group => 7 Atom 47H basis set group => 7 Atom 48H basis set group => 7 Atom 49H basis set group => 7 Atom 50H basis set group => 7 Atom 51H basis set group => 7 Atom 52H basis set group => 7 Atom 53H basis set group => 7 Atom 54H basis set group => 7 Atom 55H basis set group => 7 Atom 56H basis set group => 7 Atom 57H basis set group => 7 Atom 58H basis set group => 7 Atom 59H basis set group => 7 Atom 60H basis set group => 7 Atom 61C basis set group => 6 Atom 62C basis set group => 6 Atom 63H basis set group => 7 Atom 64H basis set group => 7 Atom 65H basis set group => 7 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8N basis set group => 4 Atom 9N basis set group => 4 Atom 10N basis set group => 4 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 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 Atom 54H basis set group => 3 Atom 55H basis set group => 3 Atom 56H basis set group => 3 Atom 57H basis set group => 3 Atom 58H basis set group => 3 Atom 59H basis set group => 3 Atom 60H basis set group => 3 Atom 61C basis set group => 5 Atom 62C basis set group => 5 Atom 63H basis set group => 3 Atom 64H basis set group => 3 Atom 65H 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 ... 549 # of primitive gaussian functions ... 1005 # of contracted shells ... 279 # of contracted basis functions ... 595 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 971 # of primitive gaussian functions ... 2551 # of contracted shells ... 608 # of contracted aux-basis functions ... 1792 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.01 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 ( 0.009 sec) 31062 of 39060 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.007 sec) Storage of shell pair data ... done ( 0.060 sec) Shell pair data done in ( 0.076 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.294 sec ( 0.022 min) One electron matrix time ... 0.448 sec ( 0.007 min) = 34.6% Schwartz matrix evaluation time ... 0.416 sec ( 0.007 min) = 32.2% Two index repulsion integral time ... 0.130 sec ( 0.002 min) = 10.1% Cholesky decomposition of V ... 0.193 sec ( 0.003 min) = 14.9% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1792 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 002_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 5 Number of Electrons NEL .... 228 Basis Dimension Dim .... 595 Nuclear Repulsion ENuc .... 3646.1757846363 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 ... 1.655e-04 Time for diagonalization ... 0.063 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.085 sec Total time needed ... 0.150 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 002_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 ( 0.3 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) ... 77362 ( 0.0 sec) # of grid points (after weights+screening) ... 66846 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 66846 Total number of batches ... 1079 Average number of points per batch ... 61 Average number of grid points per atom ... 1013 Average number of shells per batch ... 188.80 (67.67%) Average number of basis functions per batch ... 408.16 (68.60%) Average number of large shells per batch ... 130.64 (69.19%) Average number of large basis fcns per batch ... 283.19 (69.38%) Maximum spatial batch extension ... 9.65, 8.97, 17.57 au Average spatial batch extension ... 0.14, 0.14, 0.16 au Time for grid setup = 0.341 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) ... 28514 ( 0.0 sec) # of grid points (after weights+screening) ... 24856 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 24856 Total number of batches ... 419 Average number of points per batch ... 59 Average number of grid points per atom ... 377 Average number of shells per batch ... 192.36 (68.95%) Average number of basis functions per batch ... 417.79 (70.22%) Average number of large shells per batch ... 136.25 (70.83%) Average number of large basis fcns per batch ... 299.89 (71.78%) Maximum spatial batch extension ... 7.43, 6.53, 14.09 au Average spatial batch extension ... 0.17, 0.16, 0.23 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 36614 ( 0.0 sec) # of grid points (after weights+screening) ... 31856 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 31856 Total number of batches ... 531 Average number of points per batch ... 59 Average number of grid points per atom ... 483 Average number of shells per batch ... 190.97 (68.45%) Average number of basis functions per batch ... 413.31 (69.46%) Average number of large shells per batch ... 134.06 (70.20%) Average number of large basis fcns per batch ... 293.54 (71.02%) Maximum spatial batch extension ... 8.02, 6.97, 15.34 au Average spatial batch extension ... 0.16, 0.16, 0.19 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 66792 ( 0.0 sec) # of grid points (after weights+screening) ... 57898 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 57898 Total number of batches ... 936 Average number of points per batch ... 61 Average number of grid points per atom ... 877 Average number of shells per batch ... 188.87 (67.69%) Average number of basis functions per batch ... 408.17 (68.60%) Average number of large shells per batch ... 131.68 (69.72%) Average number of large basis fcns per batch ... 286.15 (70.11%) Maximum spatial batch extension ... 8.20, 8.62, 16.41 au Average spatial batch extension ... 0.13, 0.13, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.415 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! ( 0.3s) GEPOL surface points ... 2254 GEPOL Volume ... 3466.8867 GEPOL Surface-area ... 1477.1579 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.3s) Overall time for CPCM initialization ... 0.7s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2444.59004002 -2444.5900400220 0.000002 0.000002 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 303518 ( 0.0 sec) # of grid points (after weights+screening) ... 255300 ( 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 ... 0.8 sec Reduced shell lists constructed in 1.2 sec Total number of grid points ... 255300 Total number of batches ... 4020 Average number of points per batch ... 63 Average number of grid points per atom ... 3868 Average number of shells per batch ... 176.89 (63.40%) Average number of basis functions per batch ... 376.23 (63.23%) Average number of large shells per batch ... 119.15 (67.36%) Average number of large basis fcns per batch ... 256.17 (68.09%) Maximum spatial batch extension ... 17.12, 10.41, 14.23 au Average spatial batch extension ... 0.09, 0.09, 0.09 au Final grid set up in 1.8 sec Final integration ... done ( 1.7 sec) Change in XC energy ... 0.000411979 Integrated number of electrons ... 228.000528219 Previous integrated no of electrons ... 228.003112653 Old exchange energy = -25.106806753 Eh New exchange energy = -25.106701878 Eh Exchange energy change after final integration = 0.000104876 Eh Total energy after final integration = -2444.589523167 Eh Final COS-X integration done in = 14.855 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2444.58952317 Eh -66520.66277 eV Components: Nuclear Repulsion : 3646.17578464 Eh 99217.48722 eV Electronic Energy : -6090.76530780 Eh -165738.14999 eV One Electron Energy: -10528.18984406 Eh -286486.61035 eV Two Electron Energy: 4437.42453625 Eh 120748.46036 eV CPCM Dielectric : -0.46787092 Eh -12.73142 eV Virial components: Potential Energy : -4878.67192234 Eh -132755.41216 eV Kinetic Energy : 2434.08239917 Eh 66234.74939 eV Virial Ratio : 2.00431667 DFT components: N(Alpha) : 116.000253268139 electrons N(Beta) : 112.000274951294 electrons N(Total) : 228.000528219433 electrons E(X) : -188.456330544411 Eh E(C) : -9.362535096998 Eh E(XC) : -197.818865641409 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.02849169 Charge-correction : 0.00853123 Eh 0.23215 eV Free-energy (cav+disp) : 0.00656384 Eh 0.17861 eV Corrected G(solv) : -2444.57442810 Eh -66520.25201 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 8.6402e-12 Tolerance : 1.0000e-08 Last MAX-Density change ... 1.9984e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5790e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.3970e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.4402e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (002_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (002_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (002_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 : 6.107161 Ideal value S*(S+1) for S=2.0 : 6.000000 Deviation : 0.107161 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.530230 -6953.3311 1 1.0000 -30.033056 -817.2410 2 1.0000 -25.937728 -705.8015 3 1.0000 -25.933111 -705.6758 4 1.0000 -25.929577 -705.5797 5 1.0000 -19.004181 -517.1300 6 1.0000 -14.275603 -388.4589 7 1.0000 -14.257144 -387.9566 8 1.0000 -14.255185 -387.9033 9 1.0000 -14.254715 -387.8905 10 1.0000 -14.252270 -387.8240 11 1.0000 -14.230409 -387.2291 12 1.0000 -14.230087 -387.2204 13 1.0000 -14.229090 -387.1932 14 1.0000 -10.207713 -277.7660 15 1.0000 -10.206624 -277.7364 16 1.0000 -10.167585 -276.6741 17 1.0000 -10.114648 -275.2336 18 1.0000 -10.113387 -275.1993 19 1.0000 -10.112100 -275.1642 20 1.0000 -10.111680 -275.1528 21 1.0000 -10.100480 -274.8480 22 1.0000 -10.099990 -274.8347 23 1.0000 -10.093531 -274.6589 24 1.0000 -10.093398 -274.6553 25 1.0000 -10.092224 -274.6234 26 1.0000 -10.091769 -274.6110 27 1.0000 -10.090538 -274.5775 28 1.0000 -10.090424 -274.5744 29 1.0000 -10.089329 -274.5446 30 1.0000 -10.089262 -274.5428 31 1.0000 -3.606151 -98.1284 32 1.0000 -2.402356 -65.3714 33 1.0000 -2.398806 -65.2748 34 1.0000 -2.388824 -65.0032 35 1.0000 -1.027882 -27.9701 36 1.0000 -1.025962 -27.9178 37 1.0000 -1.000611 -27.2280 38 1.0000 -0.981513 -26.7083 39 1.0000 -0.957531 -26.0557 40 1.0000 -0.940885 -25.6028 41 1.0000 -0.939786 -25.5729 42 1.0000 -0.922585 -25.1048 43 1.0000 -0.916270 -24.9330 44 1.0000 -0.792249 -21.5582 45 1.0000 -0.775367 -21.0988 46 1.0000 -0.772384 -21.0176 47 1.0000 -0.739676 -20.1276 48 1.0000 -0.738469 -20.0948 49 1.0000 -0.719597 -19.5812 50 1.0000 -0.718456 -19.5502 51 1.0000 -0.717970 -19.5369 52 1.0000 -0.715264 -19.4633 53 1.0000 -0.681695 -18.5499 54 1.0000 -0.672521 -18.3002 55 1.0000 -0.669317 -18.2131 56 1.0000 -0.640649 -17.4329 57 1.0000 -0.613873 -16.7043 58 1.0000 -0.575040 -15.6476 59 1.0000 -0.568297 -15.4642 60 1.0000 -0.554191 -15.0803 61 1.0000 -0.551124 -14.9968 62 1.0000 -0.547982 -14.9114 63 1.0000 -0.543547 -14.7907 64 1.0000 -0.541193 -14.7266 65 1.0000 -0.537501 -14.6261 66 1.0000 -0.528502 -14.3813 67 1.0000 -0.523833 -14.2542 68 1.0000 -0.507459 -13.8087 69 1.0000 -0.502471 -13.6729 70 1.0000 -0.501595 -13.6491 71 1.0000 -0.497315 -13.5326 72 1.0000 -0.483331 -13.1521 73 1.0000 -0.478086 -13.0094 74 1.0000 -0.477017 -12.9803 75 1.0000 -0.476669 -12.9708 76 1.0000 -0.471892 -12.8408 77 1.0000 -0.470748 -12.8097 78 1.0000 -0.468286 -12.7427 79 1.0000 -0.465664 -12.6714 80 1.0000 -0.462778 -12.5928 81 1.0000 -0.461963 -12.5706 82 1.0000 -0.456437 -12.4203 83 1.0000 -0.449646 -12.2355 84 1.0000 -0.442878 -12.0513 85 1.0000 -0.434204 -11.8153 86 1.0000 -0.428072 -11.6484 87 1.0000 -0.425596 -11.5811 88 1.0000 -0.419277 -11.4091 89 1.0000 -0.416133 -11.3235 90 1.0000 -0.412024 -11.2117 91 1.0000 -0.410191 -11.1619 92 1.0000 -0.408305 -11.1105 93 1.0000 -0.405820 -11.0429 94 1.0000 -0.404550 -11.0084 95 1.0000 -0.402535 -10.9535 96 1.0000 -0.399717 -10.8769 97 1.0000 -0.395117 -10.7517 98 1.0000 -0.391116 -10.6428 99 1.0000 -0.389155 -10.5895 100 1.0000 -0.385665 -10.4945 101 1.0000 -0.384370 -10.4592 102 1.0000 -0.383750 -10.4424 103 1.0000 -0.381284 -10.3753 104 1.0000 -0.377156 -10.2629 105 1.0000 -0.374280 -10.1847 106 1.0000 -0.364449 -9.9172 107 1.0000 -0.354965 -9.6591 108 1.0000 -0.338315 -9.2060 109 1.0000 -0.332457 -9.0466 110 1.0000 -0.327707 -8.9174 111 1.0000 -0.317897 -8.6504 112 1.0000 -0.284155 -7.7323 113 1.0000 -0.274871 -7.4796 114 1.0000 -0.265845 -7.2340 115 1.0000 -0.263244 -7.1632 116 0.0000 -0.198875 -5.4117 117 0.0000 -0.060417 -1.6440 118 0.0000 -0.054557 -1.4846 119 0.0000 -0.049049 -1.3347 120 0.0000 -0.045898 -1.2489 121 0.0000 -0.006509 -0.1771 122 0.0000 0.014542 0.3957 123 0.0000 0.022553 0.6137 124 0.0000 0.027226 0.7409 125 0.0000 0.038935 1.0595 126 0.0000 0.042070 1.1448 127 0.0000 0.051556 1.4029 128 0.0000 0.053919 1.4672 129 0.0000 0.056878 1.5477 130 0.0000 0.062061 1.6888 131 0.0000 0.068444 1.8625 132 0.0000 0.068673 1.8687 133 0.0000 0.072622 1.9761 134 0.0000 0.079394 2.1604 135 0.0000 0.080441 2.1889 136 0.0000 0.082521 2.2455 137 0.0000 0.088662 2.4126 138 0.0000 0.088829 2.4172 139 0.0000 0.090439 2.4610 140 0.0000 0.093638 2.5480 141 0.0000 0.095405 2.5961 142 0.0000 0.096545 2.6271 143 0.0000 0.101384 2.7588 144 0.0000 0.101806 2.7703 145 0.0000 0.103835 2.8255 146 0.0000 0.108146 2.9428 147 0.0000 0.110339 3.0025 148 0.0000 0.113472 3.0877 149 0.0000 0.115780 3.1505 150 0.0000 0.117301 3.1919 151 0.0000 0.119810 3.2602 152 0.0000 0.125089 3.4039 153 0.0000 0.125994 3.4285 154 0.0000 0.129302 3.5185 155 0.0000 0.131086 3.5670 156 0.0000 0.133740 3.6393 157 0.0000 0.139847 3.8054 158 0.0000 0.140385 3.8201 159 0.0000 0.144171 3.9231 160 0.0000 0.144633 3.9357 161 0.0000 0.146051 3.9743 162 0.0000 0.147784 4.0214 163 0.0000 0.150454 4.0941 164 0.0000 0.153759 4.1840 165 0.0000 0.156554 4.2601 166 0.0000 0.165867 4.5135 167 0.0000 0.167801 4.5661 168 0.0000 0.172718 4.6999 169 0.0000 0.174812 4.7569 170 0.0000 0.179196 4.8762 171 0.0000 0.187819 5.1108 172 0.0000 0.190170 5.1748 173 0.0000 0.196411 5.3446 174 0.0000 0.202191 5.5019 175 0.0000 0.206281 5.6132 176 0.0000 0.212964 5.7950 177 0.0000 0.222394 6.0516 178 0.0000 0.232885 6.3371 179 0.0000 0.234856 6.3908 180 0.0000 0.241356 6.5676 181 0.0000 0.254572 6.9272 182 0.0000 0.265822 7.2334 183 0.0000 0.268759 7.3133 184 0.0000 0.284408 7.7391 185 0.0000 0.289441 7.8761 186 0.0000 0.302833 8.2405 187 0.0000 0.312153 8.4941 188 0.0000 0.314048 8.5457 189 0.0000 0.325881 8.8677 190 0.0000 0.335283 9.1235 191 0.0000 0.343891 9.3577 192 0.0000 0.353343 9.6150 193 0.0000 0.355556 9.6752 194 0.0000 0.362478 9.8635 195 0.0000 0.376294 10.2395 196 0.0000 0.384531 10.4636 197 0.0000 0.388633 10.5752 198 0.0000 0.390835 10.6351 199 0.0000 0.399865 10.8809 200 0.0000 0.405057 11.0222 201 0.0000 0.409246 11.1361 202 0.0000 0.410833 11.1793 203 0.0000 0.412261 11.2182 204 0.0000 0.418056 11.3759 205 0.0000 0.421221 11.4620 206 0.0000 0.431380 11.7384 207 0.0000 0.436501 11.8778 208 0.0000 0.441573 12.0158 209 0.0000 0.445964 12.1353 210 0.0000 0.453839 12.3496 211 0.0000 0.455779 12.4024 212 0.0000 0.460947 12.5430 213 0.0000 0.466712 12.6999 214 0.0000 0.469398 12.7730 215 0.0000 0.479707 13.0535 216 0.0000 0.482837 13.1387 217 0.0000 0.493511 13.4291 218 0.0000 0.497817 13.5463 219 0.0000 0.498921 13.5763 220 0.0000 0.509195 13.8559 221 0.0000 0.514914 14.0115 222 0.0000 0.516295 14.0491 223 0.0000 0.524621 14.2757 224 0.0000 0.527122 14.3437 225 0.0000 0.527887 14.3645 226 0.0000 0.537583 14.6284 227 0.0000 0.542019 14.7491 228 0.0000 0.546388 14.8680 229 0.0000 0.549913 14.9639 230 0.0000 0.556311 15.1380 231 0.0000 0.560843 15.2613 232 0.0000 0.568544 15.4709 233 0.0000 0.571329 15.5467 234 0.0000 0.579120 15.7587 235 0.0000 0.583472 15.8771 236 0.0000 0.584791 15.9130 237 0.0000 0.588733 16.0202 238 0.0000 0.594655 16.1814 239 0.0000 0.596782 16.2393 240 0.0000 0.602750 16.4017 241 0.0000 0.604139 16.4395 242 0.0000 0.607204 16.5229 243 0.0000 0.614384 16.7182 244 0.0000 0.618069 16.8185 245 0.0000 0.621510 16.9121 246 0.0000 0.622629 16.9426 247 0.0000 0.624275 16.9874 248 0.0000 0.626575 17.0500 249 0.0000 0.628865 17.1123 250 0.0000 0.632877 17.2215 251 0.0000 0.634492 17.2654 252 0.0000 0.637311 17.3421 253 0.0000 0.638818 17.3831 254 0.0000 0.642007 17.4699 255 0.0000 0.643027 17.4977 256 0.0000 0.648004 17.6331 257 0.0000 0.648973 17.6595 258 0.0000 0.653564 17.7844 259 0.0000 0.655869 17.8471 260 0.0000 0.657074 17.8799 261 0.0000 0.663296 18.0492 262 0.0000 0.663551 18.0562 263 0.0000 0.665342 18.1049 264 0.0000 0.667013 18.1504 265 0.0000 0.668875 18.2010 266 0.0000 0.672571 18.3016 267 0.0000 0.673900 18.3377 268 0.0000 0.676565 18.4103 269 0.0000 0.678442 18.4613 270 0.0000 0.681070 18.5329 271 0.0000 0.685279 18.6474 272 0.0000 0.687182 18.6992 273 0.0000 0.688495 18.7349 274 0.0000 0.692604 18.8467 275 0.0000 0.696291 18.9470 276 0.0000 0.699893 19.0450 277 0.0000 0.703477 19.1426 278 0.0000 0.708536 19.2802 279 0.0000 0.713077 19.4038 280 0.0000 0.717340 19.5198 281 0.0000 0.726122 19.7588 282 0.0000 0.730595 19.8805 283 0.0000 0.737653 20.0726 284 0.0000 0.741885 20.1877 285 0.0000 0.743929 20.2433 286 0.0000 0.752673 20.4813 287 0.0000 0.760941 20.7063 288 0.0000 0.763625 20.7793 289 0.0000 0.774164 21.0661 290 0.0000 0.779803 21.2195 291 0.0000 0.786416 21.3995 292 0.0000 0.792325 21.5603 293 0.0000 0.793947 21.6044 294 0.0000 0.811625 22.0854 295 0.0000 0.816803 22.2263 296 0.0000 0.838453 22.8155 297 0.0000 0.841430 22.8965 298 0.0000 0.849459 23.1150 299 0.0000 0.856412 23.3042 300 0.0000 0.857947 23.3459 301 0.0000 0.867580 23.6080 302 0.0000 0.879323 23.9276 303 0.0000 0.892154 24.2767 304 0.0000 0.894562 24.3423 305 0.0000 0.908736 24.7280 306 0.0000 0.917652 24.9706 307 0.0000 0.921242 25.0683 308 0.0000 0.928852 25.2753 309 0.0000 0.937196 25.5024 310 0.0000 0.941425 25.6175 311 0.0000 0.943396 25.6711 312 0.0000 0.954673 25.9780 313 0.0000 0.963164 26.2090 314 0.0000 0.971414 26.4335 315 0.0000 0.984996 26.8031 316 0.0000 0.992113 26.9968 317 0.0000 1.000553 27.2264 318 0.0000 1.016209 27.6525 319 0.0000 1.018437 27.7131 320 0.0000 1.033648 28.1270 321 0.0000 1.039227 28.2788 322 0.0000 1.049544 28.5596 323 0.0000 1.063531 28.9402 324 0.0000 1.085595 29.5405 325 0.0000 1.093512 29.7560 326 0.0000 1.095822 29.8188 327 0.0000 1.110240 30.2112 328 0.0000 1.115648 30.3583 329 0.0000 1.125210 30.6185 330 0.0000 1.131598 30.7923 331 0.0000 1.140733 31.0409 332 0.0000 1.162373 31.6298 333 0.0000 1.167754 31.7762 334 0.0000 1.176101 32.0033 335 0.0000 1.179775 32.1033 336 0.0000 1.198956 32.6253 337 0.0000 1.214480 33.0477 338 0.0000 1.223146 33.2835 339 0.0000 1.228515 33.4296 340 0.0000 1.244016 33.8514 341 0.0000 1.251817 34.0637 342 0.0000 1.254602 34.1394 343 0.0000 1.277518 34.7630 344 0.0000 1.287251 35.0279 345 0.0000 1.304959 35.5097 346 0.0000 1.316959 35.8363 347 0.0000 1.327734 36.1295 348 0.0000 1.342159 36.5220 349 0.0000 1.354780 36.8654 350 0.0000 1.377392 37.4807 351 0.0000 1.392468 37.8910 352 0.0000 1.412267 38.4297 353 0.0000 1.437354 39.1124 354 0.0000 1.446636 39.3650 355 0.0000 1.462891 39.8073 356 0.0000 1.466144 39.8958 357 0.0000 1.471457 40.0404 358 0.0000 1.482032 40.3281 359 0.0000 1.489700 40.5368 360 0.0000 1.495795 40.7027 361 0.0000 1.509151 41.0661 362 0.0000 1.529192 41.6114 363 0.0000 1.548624 42.1402 364 0.0000 1.556776 42.3620 365 0.0000 1.578467 42.9523 366 0.0000 1.584848 43.1259 367 0.0000 1.612670 43.8830 368 0.0000 1.620557 44.0976 369 0.0000 1.636380 44.5282 370 0.0000 1.645517 44.7768 371 0.0000 1.659709 45.1630 372 0.0000 1.664007 45.2799 373 0.0000 1.679323 45.6967 374 0.0000 1.693654 46.0867 375 0.0000 1.705466 46.4081 376 0.0000 1.716924 46.7199 377 0.0000 1.718563 46.7645 378 0.0000 1.727696 47.0130 379 0.0000 1.736427 47.2506 380 0.0000 1.743644 47.4470 381 0.0000 1.763360 47.9835 382 0.0000 1.775818 48.3225 383 0.0000 1.787327 48.6356 384 0.0000 1.801684 49.0263 385 0.0000 1.814695 49.3804 386 0.0000 1.822681 49.5977 387 0.0000 1.844783 50.1991 388 0.0000 1.854801 50.4717 389 0.0000 1.864138 50.7258 390 0.0000 1.868729 50.8507 391 0.0000 1.883439 51.2510 392 0.0000 1.886203 51.3262 393 0.0000 1.891995 51.4838 394 0.0000 1.902657 51.7739 395 0.0000 1.910274 51.9812 396 0.0000 1.916258 52.1440 397 0.0000 1.922700 52.3193 398 0.0000 1.927997 52.4635 399 0.0000 1.940428 52.8017 400 0.0000 1.959842 53.3300 401 0.0000 1.960294 53.3423 402 0.0000 1.965258 53.4774 403 0.0000 1.972670 53.6791 404 0.0000 1.974864 53.7388 405 0.0000 1.977821 53.8192 406 0.0000 1.990397 54.1615 407 0.0000 1.992297 54.2132 408 0.0000 1.993638 54.2497 409 0.0000 1.998317 54.3770 410 0.0000 2.008337 54.6496 411 0.0000 2.021068 54.9961 412 0.0000 2.023163 55.0531 413 0.0000 2.030580 55.2549 414 0.0000 2.037405 55.4406 415 0.0000 2.042934 55.5911 416 0.0000 2.055026 55.9201 417 0.0000 2.061726 56.1024 418 0.0000 2.062868 56.1335 419 0.0000 2.069957 56.3264 420 0.0000 2.073341 56.4185 421 0.0000 2.075129 56.4671 422 0.0000 2.077088 56.5204 423 0.0000 2.079756 56.5930 424 0.0000 2.083452 56.6936 425 0.0000 2.084720 56.7281 426 0.0000 2.088507 56.8312 427 0.0000 2.090427 56.8834 428 0.0000 2.097447 57.0744 429 0.0000 2.099893 57.1410 430 0.0000 2.103578 57.2413 431 0.0000 2.113418 57.5090 432 0.0000 2.125883 57.8482 433 0.0000 2.133294 58.0499 434 0.0000 2.138704 58.1971 435 0.0000 2.147921 58.4479 436 0.0000 2.152019 58.5594 437 0.0000 2.171569 59.0914 438 0.0000 2.186754 59.5046 439 0.0000 2.203330 59.9557 440 0.0000 2.224892 60.5424 441 0.0000 2.234059 60.7918 442 0.0000 2.240823 60.9759 443 0.0000 2.242055 61.0094 444 0.0000 2.258628 61.4604 445 0.0000 2.262979 61.5788 446 0.0000 2.277431 61.9720 447 0.0000 2.285565 62.1934 448 0.0000 2.289366 62.2968 449 0.0000 2.302398 62.6514 450 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56.1310 417 0.0000 2.064867 56.1879 418 0.0000 2.066929 56.2440 419 0.0000 2.071125 56.3582 420 0.0000 2.074741 56.4566 421 0.0000 2.076870 56.5145 422 0.0000 2.078799 56.5670 423 0.0000 2.081735 56.6469 424 0.0000 2.085389 56.7463 425 0.0000 2.086922 56.7880 426 0.0000 2.089204 56.8501 427 0.0000 2.093279 56.9610 428 0.0000 2.099463 57.1293 429 0.0000 2.101157 57.1754 430 0.0000 2.104905 57.2774 431 0.0000 2.118776 57.6548 432 0.0000 2.128317 57.9144 433 0.0000 2.138446 58.1901 434 0.0000 2.140904 58.2570 435 0.0000 2.153165 58.5906 436 0.0000 2.166302 58.9481 437 0.0000 2.176439 59.2239 438 0.0000 2.192623 59.6643 439 0.0000 2.212368 60.2016 440 0.0000 2.227630 60.6169 441 0.0000 2.239176 60.9311 442 0.0000 2.243766 61.0560 443 0.0000 2.247056 61.1455 444 0.0000 2.262109 61.5551 445 0.0000 2.269516 61.7567 446 0.0000 2.281812 62.0913 447 0.0000 2.290337 62.3232 448 0.0000 2.294761 62.4436 449 0.0000 2.305041 62.7234 450 0.0000 2.319150 63.1073 451 0.0000 2.328038 63.3491 452 0.0000 2.351658 63.9919 453 0.0000 2.368289 64.4444 454 0.0000 2.388820 65.0031 455 0.0000 2.391485 65.0756 456 0.0000 2.422276 65.9135 457 0.0000 2.433672 66.2236 458 0.0000 2.438839 66.3642 459 0.0000 2.458189 66.8907 460 0.0000 2.486636 67.6648 461 0.0000 2.491712 67.8029 462 0.0000 2.500084 68.0307 463 0.0000 2.506073 68.1937 464 0.0000 2.508464 68.2588 465 0.0000 2.516369 68.4739 466 0.0000 2.546170 69.2848 467 0.0000 2.567089 69.8540 468 0.0000 2.578461 70.1635 469 0.0000 2.589852 70.4735 470 0.0000 2.615145 71.1617 471 0.0000 2.622317 71.3569 472 0.0000 2.652449 72.1768 473 0.0000 2.657413 72.3119 474 0.0000 2.669286 72.6350 475 0.0000 2.683066 73.0099 476 0.0000 2.709124 73.7190 477 0.0000 2.713308 73.8329 478 0.0000 2.725155 74.1552 479 0.0000 2.737044 74.4788 480 0.0000 2.738602 74.5212 481 0.0000 2.755479 74.9804 482 0.0000 2.766368 75.2767 483 0.0000 2.782388 75.7126 484 0.0000 2.830526 77.0225 485 0.0000 2.834810 77.1391 486 0.0000 2.874786 78.2269 487 0.0000 2.899137 78.8895 488 0.0000 2.910241 79.1917 489 0.0000 2.933011 79.8113 490 0.0000 2.943013 80.0835 491 0.0000 2.964220 80.6605 492 0.0000 2.968112 80.7664 493 0.0000 2.985938 81.2515 494 0.0000 3.011432 81.9452 495 0.0000 3.042931 82.8023 496 0.0000 3.096781 84.2677 497 0.0000 3.116960 84.8168 498 0.0000 3.162721 86.0620 499 0.0000 3.185628 86.6853 500 0.0000 3.205697 87.2314 501 0.0000 3.222599 87.6914 502 0.0000 3.226108 87.7869 503 0.0000 3.236115 88.0592 504 0.0000 3.252082 88.4936 505 0.0000 3.279682 89.2447 506 0.0000 3.542029 96.3835 507 0.0000 3.615497 98.3827 508 0.0000 3.636190 98.9457 509 0.0000 3.694675 100.5372 510 0.0000 3.723694 101.3269 511 0.0000 3.766697 102.4970 512 0.0000 3.783999 102.9679 513 0.0000 3.808611 103.6376 514 0.0000 3.821877 103.9986 515 0.0000 3.893472 105.9468 516 0.0000 3.904760 106.2539 517 0.0000 3.929312 106.9220 518 0.0000 3.992218 108.6338 519 0.0000 3.997123 108.7672 520 0.0000 4.035525 109.8122 521 0.0000 4.054321 110.3237 522 0.0000 4.079042 110.9964 523 0.0000 4.100048 111.5680 524 0.0000 4.121204 112.1437 525 0.0000 4.127905 112.3260 526 0.0000 4.155363 113.0732 527 0.0000 4.173251 113.5599 528 0.0000 4.208460 114.5180 529 0.0000 4.213731 114.6614 530 0.0000 4.241659 115.4214 531 0.0000 4.246214 115.5453 532 0.0000 4.306706 117.1914 533 0.0000 4.316467 117.4570 534 0.0000 4.437244 120.7436 535 0.0000 4.456412 121.2651 536 0.0000 4.476311 121.8066 537 0.0000 4.513962 122.8312 538 0.0000 4.526955 123.1847 539 0.0000 4.549922 123.8097 540 0.0000 4.581463 124.6679 541 0.0000 4.620516 125.7306 542 0.0000 4.636188 126.1571 543 0.0000 4.653558 126.6298 544 0.0000 4.671088 127.1068 545 0.0000 4.676906 127.2651 546 0.0000 4.708375 128.1214 547 0.0000 4.720302 128.4459 548 0.0000 4.749382 129.2372 549 0.0000 4.785796 130.2281 550 0.0000 4.830957 131.4570 551 0.0000 4.946592 134.6036 552 0.0000 4.962092 135.0254 553 0.0000 4.974142 135.3533 554 0.0000 5.002260 136.1184 555 0.0000 5.043418 137.2384 556 0.0000 5.055947 137.5793 557 0.0000 5.067036 137.8811 558 0.0000 5.099903 138.7754 559 0.0000 5.135405 139.7415 560 0.0000 5.164396 140.5304 561 0.0000 5.210555 141.7864 562 0.0000 5.231633 142.3600 563 0.0000 5.257041 143.0514 564 0.0000 5.347326 145.5081 565 0.0000 5.377593 146.3318 566 0.0000 5.384393 146.5168 567 0.0000 5.459095 148.5495 568 0.0000 6.103163 166.0755 569 0.0000 6.327092 172.1689 570 0.0000 6.427385 174.8980 571 0.0000 6.448775 175.4801 572 0.0000 6.788151 184.7150 573 0.0000 6.913042 188.1134 574 0.0000 8.388619 228.2659 575 0.0000 8.394844 228.4353 576 0.0000 8.409119 228.8238 577 0.0000 8.410401 228.8587 578 0.0000 8.423409 229.2126 579 0.0000 8.428516 229.3516 580 0.0000 8.457582 230.1425 581 0.0000 8.512565 231.6387 582 0.0000 8.581442 233.5129 583 0.0000 9.174088 249.6396 584 0.0000 9.187630 250.0081 585 0.0000 9.216195 250.7854 586 0.0000 9.341422 254.1930 587 0.0000 9.455676 257.3020 588 0.0000 9.538760 259.5629 589 0.0000 9.607574 261.4354 590 0.0000 31.893865 867.8762 591 0.0000 31.997148 870.6867 592 0.0000 32.038565 871.8137 593 0.0000 32.130290 874.3097 594 0.0000 43.735144 1190.0938 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.583697 3.351099 1 O : -0.464321 0.271871 2 H : 0.386147 0.006769 3 N : -0.451386 0.046730 4 N : -0.748777 0.177725 5 N : -0.763605 0.146033 6 N : -0.885226 -0.116694 7 N : -0.276818 -0.000335 8 N : -0.272517 0.026041 9 N : -0.287346 0.006774 10 N : -0.281189 0.056953 11 C : 0.114792 -0.007847 12 C : 0.116159 0.008051 13 C : 0.137262 0.009669 14 C : 0.093834 -0.010460 15 C : 0.444876 0.001342 16 C : -0.224594 -0.000198 17 C : -0.213011 0.002390 18 C : -0.210246 0.000159 19 C : -0.226641 -0.000188 20 C : -0.021774 0.002686 21 C : 0.486642 -0.011187 22 C : -0.232511 -0.000736 23 C : -0.208444 0.001628 24 C : -0.211697 -0.001454 25 C : -0.215679 -0.002464 26 H : 0.164361 0.009766 27 H : 0.157196 0.000449 28 H : 0.163836 0.000449 29 H : 0.163913 -0.008879 30 H : 0.147771 0.000021 31 H : 0.164892 -0.007301 32 H : 0.171447 0.009185 33 H : 0.162791 0.001841 34 H : 0.191437 0.000340 35 H : 0.174467 -0.000309 36 H : 0.168923 -0.000237 37 H : 0.180315 -0.000100 38 H : 0.172463 -0.000115 39 H : 0.163178 -0.000566 40 H : 0.176426 0.000050 41 H : 0.169553 0.001973 42 H : 0.166337 0.000972 43 H : 0.203252 0.000594 44 H : 0.168003 0.000692 45 H : 0.183906 0.000990 46 H : 0.175640 -0.010308 47 H : 0.175459 -0.001033 48 H : 0.182480 -0.000821 49 H : 0.187988 0.000218 50 H : 0.174768 0.000570 51 H : 0.167462 0.000665 52 H : 0.175955 -0.000194 53 H : 0.170394 0.000501 54 H : 0.162119 -0.000561 55 H : 0.174434 0.000096 56 H : 0.169955 0.003795 57 H : 0.167444 0.002843 58 H : 0.196723 0.000797 59 H : 0.171014 0.002431 60 H : 0.176897 0.002951 61 C : 0.335083 0.020023 62 C : -0.205225 0.001644 63 H : 0.219402 0.000889 64 H : 0.220070 0.000644 65 H : 0.219842 0.000676 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 4.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.705260 s : 6.705260 pz : 4.123224 p : 12.558460 px : 4.267345 py : 4.167890 dz2 : 1.130673 d : 6.138663 dxz : 1.149293 dyz : 1.293368 dx2y2 : 1.263549 dxy : 1.301780 f0 : 0.004324 f : 0.013813 f+1 : 0.002161 f-1 : 0.002838 f+2 : 0.000439 f-2 : 0.000312 f+3 : 0.002118 f-3 : 0.001621 g0 : 0.000035 g : 0.000107 g+1 : 0.000014 g-1 : 0.000017 g+2 : 0.000006 g-2 : 0.000005 g+3 : 0.000003 g-3 : 0.000002 g+4 : 0.000014 g-4 : 0.000012 1 O s : 3.795156 s : 3.795156 pz : 1.464540 p : 4.648399 px : 1.535964 py : 1.647895 dz2 : 0.004389 d : 0.019466 dxz : 0.004905 dyz : 0.003607 dx2y2 : 0.002294 dxy : 0.004270 f0 : 0.000331 f : 0.001300 f+1 : 0.000168 f-1 : 0.000207 f+2 : 0.000118 f-2 : 0.000242 f+3 : 0.000036 f-3 : 0.000197 2 H s : 0.566668 s : 0.566668 pz : 0.015264 p : 0.047185 px : 0.017193 py : 0.014728 3 N s : 3.845391 s : 3.845391 pz : 1.236565 p : 3.560019 px : 1.096825 py : 1.226629 dz2 : 0.002502 d : 0.040129 dxz : 0.015595 dyz : 0.000431 dx2y2 : 0.005968 dxy : 0.015633 f0 : 0.000791 f : 0.005846 f+1 : 0.000647 f-1 : 0.000130 f+2 : 0.001268 f-2 : 0.000017 f+3 : 0.001088 f-3 : 0.001906 4 N s : 3.630129 s : 3.630129 pz : 1.168021 p : 4.059193 px : 1.563164 py : 1.328008 dz2 : 0.014538 d : 0.055667 dxz : 0.011410 dyz : 0.016204 dx2y2 : 0.006823 dxy : 0.006691 f0 : 0.000704 f : 0.003788 f+1 : 0.000466 f-1 : 0.000716 f+2 : 0.000568 f-2 : 0.000399 f+3 : 0.000502 f-3 : 0.000433 5 N s : 3.622850 s : 3.622850 pz : 1.244208 p : 4.080034 px : 1.521220 py : 1.314606 dz2 : 0.016907 d : 0.056774 dxz : 0.010759 dyz : 0.011725 dx2y2 : 0.008585 dxy : 0.008797 f0 : 0.000676 f : 0.003947 f+1 : 0.000427 f-1 : 0.000734 f+2 : 0.000651 f-2 : 0.000665 f+3 : 0.000328 f-3 : 0.000466 6 N s : 3.564585 s : 3.564585 pz : 1.464269 p : 4.219411 px : 1.404154 py : 1.350988 dz2 : 0.014394 d : 0.097981 dxz : 0.017065 dyz : 0.017573 dx2y2 : 0.023933 dxy : 0.025016 f0 : 0.000373 f : 0.003249 f+1 : 0.000548 f-1 : 0.000412 f+2 : 0.000305 f-2 : 0.000344 f+3 : 0.000346 f-3 : 0.000921 7 N s : 3.405559 s : 3.405559 pz : 1.535597 p : 3.841759 px : 1.172542 py : 1.133620 dz2 : 0.002977 d : 0.029500 dxz : 0.004032 dyz : 0.004700 dx2y2 : 0.008693 dxy : 0.009099 8 N s : 3.412077 s : 3.412077 pz : 1.173998 p : 3.830667 px : 1.215662 py : 1.441007 dz2 : 0.007086 d : 0.029774 dxz : 0.008123 dyz : 0.005249 dx2y2 : 0.005117 dxy : 0.004199 9 N s : 3.407177 s : 3.407177 pz : 1.556609 p : 3.850746 px : 1.112493 py : 1.181643 dz2 : 0.002834 d : 0.029424 dxz : 0.005130 dyz : 0.003839 dx2y2 : 0.008550 dxy : 0.009071 10 N s : 3.416279 s : 3.416279 pz : 1.201211 p : 3.835246 px : 1.143757 py : 1.490278 dz2 : 0.006748 d : 0.029663 dxz : 0.009149 dyz : 0.003974 dx2y2 : 0.004317 dxy : 0.005475 11 C s : 2.893340 s : 2.893340 pz : 0.806666 p : 2.940027 px : 1.063923 py : 1.069438 dz2 : 0.015734 d : 0.051840 dxz : 0.009566 dyz : 0.010549 dx2y2 : 0.008939 dxy : 0.007054 12 C s : 2.927877 s : 2.927877 pz : 1.045248 p : 2.906901 px : 1.047749 py : 0.813903 dz2 : 0.012652 d : 0.049063 dxz : 0.003908 dyz : 0.009451 dx2y2 : 0.013776 dxy : 0.009276 13 C s : 2.926428 s : 2.926428 pz : 1.051879 p : 2.887910 px : 0.929535 py : 0.906496 dz2 : 0.009237 d : 0.048400 dxz : 0.011121 dyz : 0.006824 dx2y2 : 0.005513 dxy : 0.015705 14 C s : 2.926836 s : 2.926836 pz : 0.838564 p : 2.927627 px : 1.032179 py : 1.056884 dz2 : 0.013636 d : 0.051703 dxz : 0.014591 dyz : 0.005817 dx2y2 : 0.004840 dxy : 0.012820 15 C s : 2.816415 s : 2.816415 pz : 0.897325 p : 2.632044 px : 0.853872 py : 0.880847 dz2 : 0.016055 d : 0.106665 dxz : 0.019655 dyz : 0.030922 dx2y2 : 0.017895 dxy : 0.022137 16 C s : 3.138840 s : 3.138840 pz : 1.095080 p : 3.042989 px : 0.811615 py : 1.136294 dz2 : 0.008077 d : 0.042765 dxz : 0.010874 dyz : 0.005849 dx2y2 : 0.011744 dxy : 0.006221 17 C s : 3.132976 s : 3.132976 pz : 1.103383 p : 3.037488 px : 1.079003 py : 0.855102 dz2 : 0.008173 d : 0.042547 dxz : 0.003493 dyz : 0.012850 dx2y2 : 0.010985 dxy : 0.007046 18 C s : 3.131700 s : 3.131700 pz : 0.838807 p : 3.036064 px : 1.122494 py : 1.074763 dz2 : 0.012705 d : 0.042483 dxz : 0.004596 dyz : 0.012536 dx2y2 : 0.005442 dxy : 0.007203 19 C s : 3.143832 s : 3.143832 pz : 1.122892 p : 3.040202 px : 0.886166 py : 1.031144 dz2 : 0.009079 d : 0.042608 dxz : 0.003971 dyz : 0.006815 dx2y2 : 0.009874 dxy : 0.012869 20 C s : 2.983139 s : 2.983139 pz : 1.025779 p : 2.996568 px : 0.875941 py : 1.094848 dz2 : 0.011876 d : 0.042066 dxz : 0.009061 dyz : 0.002540 dx2y2 : 0.008112 dxy : 0.010477 21 C s : 2.787824 s : 2.787824 pz : 0.905581 p : 2.618126 px : 0.817537 py : 0.895009 dz2 : 0.015255 d : 0.107407 dxz : 0.029747 dyz : 0.013948 dx2y2 : 0.024560 dxy : 0.023897 22 C s : 3.138773 s : 3.138773 pz : 1.118412 p : 3.050887 px : 0.920908 py : 1.011566 dz2 : 0.007768 d : 0.042850 dxz : 0.013316 dyz : 0.002815 dx2y2 : 0.008126 dxy : 0.010826 23 C s : 3.133154 s : 3.133154 pz : 1.103791 p : 3.032644 px : 1.123110 py : 0.805743 dz2 : 0.009628 d : 0.042646 dxz : 0.006033 dyz : 0.008480 dx2y2 : 0.009935 dxy : 0.008569 24 C s : 3.132950 s : 3.132950 pz : 0.823125 p : 3.036108 px : 1.133723 py : 1.079261 dz2 : 0.012768 d : 0.042638 dxz : 0.008501 dyz : 0.008819 dx2y2 : 0.008944 dxy : 0.003606 25 C s : 3.132615 s : 3.132615 pz : 1.070568 p : 3.040310 px : 0.864625 py : 1.105116 dz2 : 0.009090 d : 0.042755 dxz : 0.009143 dyz : 0.003428 dx2y2 : 0.010457 dxy : 0.010637 26 H s : 0.835639 s : 0.835639 27 H s : 0.842804 s : 0.842804 28 H s : 0.836164 s : 0.836164 29 H s : 0.836087 s : 0.836087 30 H s : 0.852229 s : 0.852229 31 H s : 0.835108 s : 0.835108 32 H s : 0.828553 s : 0.828553 33 H s : 0.837209 s : 0.837209 34 H s : 0.808563 s : 0.808563 35 H s : 0.825533 s : 0.825533 36 H s : 0.831077 s : 0.831077 37 H s : 0.819685 s : 0.819685 38 H s : 0.827537 s : 0.827537 39 H s : 0.836822 s : 0.836822 40 H s : 0.823574 s : 0.823574 41 H s : 0.830447 s : 0.830447 42 H s : 0.833663 s : 0.833663 43 H s : 0.796748 s : 0.796748 44 H s : 0.831997 s : 0.831997 45 H s : 0.816094 s : 0.816094 46 H s : 0.824360 s : 0.824360 47 H s : 0.824541 s : 0.824541 48 H s : 0.817520 s : 0.817520 49 H s : 0.812012 s : 0.812012 50 H s : 0.825232 s : 0.825232 51 H s : 0.832538 s : 0.832538 52 H s : 0.824045 s : 0.824045 53 H s : 0.829606 s : 0.829606 54 H s : 0.837881 s : 0.837881 55 H s : 0.825566 s : 0.825566 56 H s : 0.830045 s : 0.830045 57 H s : 0.832556 s : 0.832556 58 H s : 0.803277 s : 0.803277 59 H s : 0.828986 s : 0.828986 60 H s : 0.823103 s : 0.823103 61 C s : 3.010480 s : 3.010480 pz : 0.813987 p : 2.599081 px : 0.967934 py : 0.817160 dz2 : 0.004383 d : 0.055357 dxz : 0.018875 dyz : 0.000199 dx2y2 : 0.012989 dxy : 0.018910 62 C s : 3.010198 s : 3.010198 pz : 1.123019 p : 3.165334 px : 0.916628 py : 1.125686 dz2 : 0.006623 d : 0.029693 dxz : 0.003729 dyz : 0.005586 dx2y2 : 0.009759 dxy : 0.003995 63 H s : 0.780598 s : 0.780598 64 H s : 0.779930 s : 0.779930 65 H s : 0.780158 s : 0.780158 SPIN 0 Fes : 0.075494 s : 0.075494 pz : 0.015188 p : 0.025343 px : -0.000839 py : 0.010993 dz2 : 0.342223 d : 3.249880 dxz : 0.866986 dyz : 0.717260 dx2y2 : 0.683068 dxy : 0.640343 f0 : 0.000047 f : 0.000398 f+1 : 0.000127 f-1 : 0.000335 f+2 : 0.000008 f-2 : 0.000005 f+3 : -0.000094 f-3 : -0.000030 g0 : -0.000010 g : -0.000015 g+1 : -0.000002 g-1 : -0.000002 g+2 : -0.000000 g-2 : 0.000001 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000002 g-4 : -0.000001 1 O s : 0.007706 s : 0.007706 pz : -0.008418 p : 0.263227 px : 0.088503 py : 0.183142 dz2 : 0.000269 d : 0.000883 dxz : 0.000485 dyz : 0.000114 dx2y2 : 0.000077 dxy : -0.000062 f0 : 0.000041 f : 0.000054 f+1 : 0.000044 f-1 : -0.000005 f+2 : 0.000005 f-2 : 0.000000 f+3 : -0.000005 f-3 : -0.000025 2 H s : 0.005122 s : 0.005122 pz : 0.000008 p : 0.001647 px : 0.000338 py : 0.001301 3 N s : 0.023846 s : 0.023846 pz : 0.004222 p : 0.020606 px : 0.012823 py : 0.003560 dz2 : 0.000131 d : 0.002274 dxz : 0.000676 dyz : -0.000011 dx2y2 : 0.000337 dxy : 0.001141 f0 : -0.000000 f : 0.000004 f+1 : 0.000003 f-1 : 0.000000 f+2 : -0.000001 f-2 : 0.000001 f+3 : 0.000003 f-3 : -0.000001 4 N s : 0.024860 s : 0.024860 pz : 0.001255 p : 0.149512 px : 0.111387 py : 0.036869 dz2 : -0.000061 d : 0.003343 dxz : 0.000128 dyz : 0.000887 dx2y2 : 0.000778 dxy : 0.001611 f0 : 0.000017 f : 0.000009 f+1 : 0.000014 f-1 : 0.000020 f+2 : 0.000015 f-2 : 0.000024 f+3 : -0.000050 f-3 : -0.000031 5 N s : 0.013079 s : 0.013079 pz : 0.035195 p : 0.128940 px : 0.055968 py : 0.037778 dz2 : 0.000286 d : 0.003983 dxz : 0.000593 dyz : 0.000466 dx2y2 : 0.001970 dxy : 0.000669 f0 : 0.000042 f : 0.000031 f+1 : -0.000003 f-1 : 0.000006 f+2 : -0.000018 f-2 : -0.000001 f+3 : 0.000008 f-3 : -0.000004 6 N s : -0.012704 s : -0.012704 pz : -0.096268 p : -0.105514 px : -0.005393 py : -0.003853 dz2 : 0.000513 d : 0.001413 dxz : 0.000596 dyz : 0.000291 dx2y2 : 0.000001 dxy : 0.000012 f0 : 0.000026 f : 0.000112 f+1 : 0.000039 f-1 : 0.000032 f+2 : 0.000007 f-2 : -0.000004 f+3 : 0.000009 f-3 : 0.000002 7 N s : 0.000530 s : 0.000530 pz : -0.004354 p : -0.000933 px : 0.000588 py : 0.002833 dz2 : 0.000012 d : 0.000068 dxz : 0.000004 dyz : 0.000031 dx2y2 : 0.000011 dxy : 0.000009 8 N s : 0.001687 s : 0.001687 pz : 0.006345 p : 0.024386 px : 0.003234 py : 0.014807 dz2 : -0.000007 d : -0.000032 dxz : 0.000009 dyz : -0.000005 dx2y2 : -0.000010 dxy : -0.000019 9 N s : 0.000847 s : 0.000847 pz : 0.000985 p : 0.005956 px : 0.003325 py : 0.001646 dz2 : 0.000001 d : -0.000029 dxz : -0.000012 dyz : 0.000023 dx2y2 : -0.000006 dxy : -0.000035 10 N s : 0.003349 s : 0.003349 pz : 0.010902 p : 0.053725 px : 0.008451 py : 0.034371 dz2 : -0.000024 d : -0.000120 dxz : -0.000017 dyz : 0.000003 dx2y2 : -0.000044 dxy : -0.000038 11 C s : -0.002164 s : -0.002164 pz : -0.004645 p : -0.006881 px : -0.002828 py : 0.000591 dz2 : 0.000264 d : 0.001198 dxz : 0.000583 dyz : 0.000245 dx2y2 : 0.000094 dxy : 0.000013 12 C s : 0.001038 s : 0.001038 pz : 0.001139 p : 0.007690 px : 0.000993 py : 0.005558 dz2 : -0.000344 d : -0.000677 dxz : 0.000001 dyz : -0.000239 dx2y2 : -0.000079 dxy : -0.000016 13 C s : 0.000748 s : 0.000748 pz : 0.002072 p : 0.009539 px : 0.003169 py : 0.004297 dz2 : -0.000204 d : -0.000618 dxz : -0.000231 dyz : -0.000075 dx2y2 : -0.000010 dxy : -0.000098 14 C s : -0.001525 s : -0.001525 pz : -0.006898 p : -0.010095 px : -0.002552 py : -0.000645 dz2 : 0.000595 d : 0.001160 dxz : 0.000147 dyz : 0.000055 dx2y2 : 0.000028 dxy : 0.000335 15 C s : -0.000911 s : -0.000911 pz : 0.000351 p : -0.000227 px : 0.001271 py : -0.001849 dz2 : 0.000093 d : 0.002480 dxz : 0.000913 dyz : 0.000042 dx2y2 : 0.000388 dxy : 0.001043 16 C s : 0.000024 s : 0.000024 pz : -0.000170 p : -0.000205 px : -0.000144 py : 0.000109 dz2 : -0.000008 d : -0.000017 dxz : -0.000014 dyz : 0.000001 dx2y2 : 0.000004 dxy : -0.000000 17 C s : 0.000213 s : 0.000213 pz : -0.000136 p : 0.002200 px : 0.000206 py : 0.002130 dz2 : -0.000007 d : -0.000023 dxz : 0.000002 dyz : -0.000032 dx2y2 : 0.000003 dxy : 0.000012 18 C s : -0.000287 s : -0.000287 pz : 0.000834 p : 0.000246 px : -0.000142 py : -0.000446 dz2 : 0.000041 d : 0.000200 dxz : 0.000005 dyz : 0.000128 dx2y2 : 0.000012 dxy : 0.000014 19 C s : -0.000223 s : -0.000223 pz : 0.000609 p : -0.000113 px : -0.000588 py : -0.000134 dz2 : 0.000006 d : 0.000149 dxz : 0.000002 dyz : 0.000002 dx2y2 : 0.000103 dxy : 0.000036 20 C s : 0.000563 s : 0.000563 pz : -0.001220 p : 0.002774 px : 0.003508 py : 0.000487 dz2 : -0.000549 d : -0.000651 dxz : -0.000041 dyz : -0.000010 dx2y2 : -0.000045 dxy : -0.000006 21 C s : -0.002738 s : -0.002738 pz : -0.003268 p : -0.011288 px : 0.000464 py : -0.008483 dz2 : 0.000601 d : 0.002839 dxz : 0.000600 dyz : 0.000047 dx2y2 : 0.000780 dxy : 0.000810 22 C s : -0.000092 s : -0.000092 pz : -0.000296 p : -0.000716 px : -0.000390 py : -0.000031 dz2 : 0.000001 d : 0.000073 dxz : 0.000065 dyz : -0.000005 dx2y2 : 0.000013 dxy : -0.000001 23 C s : 0.000100 s : 0.000100 pz : -0.000165 p : 0.001520 px : 0.000022 py : 0.001663 dz2 : -0.000014 d : 0.000008 dxz : 0.000003 dyz : 0.000014 dx2y2 : -0.000001 dxy : 0.000007 24 C s : -0.000749 s : -0.000749 pz : 0.000023 p : -0.001130 px : -0.000531 py : -0.000622 dz2 : 0.000068 d : 0.000425 dxz : 0.000067 dyz : 0.000186 dx2y2 : 0.000104 dxy : -0.000001 25 C s : -0.000623 s : -0.000623 pz : -0.000525 p : -0.002221 px : -0.002035 py : 0.000338 dz2 : 0.000039 d : 0.000380 dxz : 0.000006 dyz : 0.000003 dx2y2 : 0.000046 dxy : 0.000287 26 H s : 0.009766 s : 0.009766 27 H s : 0.000449 s : 0.000449 28 H s : 0.000449 s : 0.000449 29 H s : -0.008879 s : -0.008879 30 H s : 0.000021 s : 0.000021 31 H s : -0.007301 s : -0.007301 32 H s : 0.009185 s : 0.009185 33 H s : 0.001841 s : 0.001841 34 H s : 0.000340 s : 0.000340 35 H s : -0.000309 s : -0.000309 36 H s : -0.000237 s : -0.000237 37 H s : -0.000100 s : -0.000100 38 H s : -0.000115 s : -0.000115 39 H s : -0.000566 s : -0.000566 40 H s : 0.000050 s : 0.000050 41 H s : 0.001973 s : 0.001973 42 H s : 0.000972 s : 0.000972 43 H s : 0.000594 s : 0.000594 44 H s : 0.000692 s : 0.000692 45 H s : 0.000990 s : 0.000990 46 H s : -0.010308 s : -0.010308 47 H s : -0.001033 s : -0.001033 48 H s : -0.000821 s : -0.000821 49 H s : 0.000218 s : 0.000218 50 H s : 0.000570 s : 0.000570 51 H s : 0.000665 s : 0.000665 52 H s : -0.000194 s : -0.000194 53 H s : 0.000501 s : 0.000501 54 H s : -0.000561 s : -0.000561 55 H s : 0.000096 s : 0.000096 56 H s : 0.003795 s : 0.003795 57 H s : 0.002843 s : 0.002843 58 H s : 0.000797 s : 0.000797 59 H s : 0.002431 s : 0.002431 60 H s : 0.002951 s : 0.002951 61 C s : 0.004023 s : 0.004023 pz : 0.003615 p : 0.015757 px : 0.005488 py : 0.006654 dz2 : -0.000004 d : 0.000243 dxz : 0.000144 dyz : 0.000001 dx2y2 : -0.000038 dxy : 0.000139 62 C s : 0.000207 s : 0.000207 pz : 0.000331 p : 0.001348 px : 0.000680 py : 0.000337 dz2 : 0.000009 d : 0.000089 dxz : 0.000018 dyz : 0.000009 dx2y2 : 0.000009 dxy : 0.000045 63 H s : 0.000889 s : 0.000889 64 H s : 0.000644 s : 0.000644 65 H s : 0.000676 s : 0.000676 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.341996 3.285005 1 O : -0.097177 0.276023 2 H : 0.204666 0.010906 3 N : -0.357653 0.071494 4 N : -0.554714 0.171813 5 N : -0.553987 0.149299 6 N : -0.636848 -0.089629 7 N : 0.008070 0.000894 8 N : 0.029884 0.023978 9 N : 0.003360 0.006822 10 N : 0.031012 0.052293 11 C : 0.078148 -0.001859 12 C : 0.083104 0.006075 13 C : 0.082165 0.006840 14 C : 0.079754 -0.004135 15 C : 0.334959 0.006666 16 C : -0.240855 -0.000208 17 C : -0.245230 0.001566 18 C : -0.244390 0.000782 19 C : -0.231228 0.000172 20 C : -0.027663 0.000135 21 C : 0.342560 -0.001213 22 C : -0.242083 -0.000505 23 C : -0.244069 0.000961 24 C : -0.244083 0.000419 25 C : -0.227987 -0.000989 26 H : 0.158325 0.007861 27 H : 0.171680 0.000233 28 H : 0.172601 0.000194 29 H : 0.171380 -0.007075 30 H : 0.169637 -0.000031 31 H : 0.172135 -0.005880 32 H : 0.163337 0.007156 33 H : 0.173427 0.001456 34 H : 0.145851 0.000020 35 H : 0.151469 -0.000192 36 H : 0.144495 -0.000210 37 H : 0.149047 -0.000033 38 H : 0.148981 -0.000094 39 H : 0.141435 -0.000501 40 H : 0.147867 0.000030 41 H : 0.147905 0.001603 42 H : 0.142837 0.000880 43 H : 0.156056 0.000146 44 H : 0.147993 0.000646 45 H : 0.143889 0.000690 46 H : 0.167271 -0.007977 47 H : 0.166756 -0.001150 48 H : 0.163582 -0.000840 49 H : 0.142418 0.000040 50 H : 0.150765 0.000520 51 H : 0.143760 0.000558 52 H : 0.147953 -0.000109 53 H : 0.147795 0.000425 54 H : 0.140140 -0.000420 55 H : 0.147201 0.000089 56 H : 0.147633 0.003062 57 H : 0.142409 0.002514 58 H : 0.156972 0.000274 59 H : 0.148034 0.002030 60 H : 0.146850 0.002163 61 C : 0.541574 0.014723 62 C : -0.314939 0.001690 63 H : 0.202267 0.000776 64 H : 0.201497 0.000551 65 H : 0.201996 0.000575 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.289667 s : 6.289667 pz : 4.339198 p : 13.023542 px : 4.317978 py : 4.366366 dz2 : 1.378782 d : 6.994575 dxz : 1.256028 dyz : 1.413421 dx2y2 : 1.466470 dxy : 1.479874 f0 : 0.012274 f : 0.033960 f+1 : 0.005008 f-1 : 0.006464 f+2 : 0.001012 f-2 : 0.000763 f+3 : 0.004932 f-3 : 0.003507 g0 : 0.000080 g : 0.000251 g+1 : 0.000031 g-1 : 0.000038 g+2 : 0.000016 g-2 : 0.000013 g+3 : 0.000007 g-3 : 0.000005 g+4 : 0.000035 g-4 : 0.000028 1 O s : 3.468272 s : 3.468272 pz : 1.466809 p : 4.588302 px : 1.525351 py : 1.596143 dz2 : 0.012385 d : 0.037925 dxz : 0.009593 dyz : 0.007619 dx2y2 : 0.002726 dxy : 0.005601 f0 : 0.000872 f : 0.002678 f+1 : 0.000387 f-1 : 0.000442 f+2 : 0.000195 f-2 : 0.000450 f+3 : 0.000009 f-3 : 0.000323 2 H s : 0.632399 s : 0.632399 pz : 0.045506 p : 0.162935 px : 0.069460 py : 0.047969 3 N s : 3.310249 s : 3.310249 pz : 1.216686 p : 3.872839 px : 1.439429 py : 1.216724 dz2 : 0.016748 d : 0.150145 dxz : 0.041300 dyz : 0.000716 dx2y2 : 0.048926 dxy : 0.042454 f0 : 0.002423 f : 0.024419 f+1 : 0.004390 f-1 : 0.000410 f+2 : 0.003922 f-2 : 0.000066 f+3 : 0.007237 f-3 : 0.005971 4 N s : 3.213293 s : 3.213293 pz : 1.268029 p : 4.087626 px : 1.465849 py : 1.353748 dz2 : 0.067674 d : 0.233923 dxz : 0.036309 dyz : 0.077311 dx2y2 : 0.030560 dxy : 0.022068 f0 : 0.004057 f : 0.019873 f+1 : 0.002270 f-1 : 0.004531 f+2 : 0.003720 f-2 : 0.002634 f+3 : 0.001263 f-3 : 0.001397 5 N s : 3.206684 s : 3.206684 pz : 1.306745 p : 4.089424 px : 1.439482 py : 1.343197 dz2 : 0.061039 d : 0.237549 dxz : 0.047012 dyz : 0.057436 dx2y2 : 0.036155 dxy : 0.035906 f0 : 0.003238 f : 0.020330 f+1 : 0.002590 f-1 : 0.003905 f+2 : 0.003305 f-2 : 0.003836 f+3 : 0.001713 f-3 : 0.001744 6 N s : 3.212523 s : 3.212523 pz : 1.425131 p : 4.088762 px : 1.338479 py : 1.325152 dz2 : 0.052067 d : 0.314293 dxz : 0.050567 dyz : 0.044831 dx2y2 : 0.079865 dxy : 0.086963 f0 : 0.001514 f : 0.021270 f+1 : 0.002705 f-1 : 0.002326 f+2 : 0.003189 f-2 : 0.003423 f+3 : 0.003013 f-3 : 0.005099 7 N s : 3.059185 s : 3.059185 pz : 1.479920 p : 3.864655 px : 1.211565 py : 1.173170 dz2 : 0.005631 d : 0.068090 dxz : 0.007900 dyz : 0.009118 dx2y2 : 0.022232 dxy : 0.023208 8 N s : 3.056434 s : 3.056434 pz : 1.203551 p : 3.845142 px : 1.241581 py : 1.400011 dz2 : 0.017124 d : 0.068540 dxz : 0.020248 dyz : 0.011151 dx2y2 : 0.010623 dxy : 0.009395 9 N s : 3.058331 s : 3.058331 pz : 1.495654 p : 3.870474 px : 1.172051 py : 1.202769 dz2 : 0.005178 d : 0.067834 dxz : 0.009835 dyz : 0.007226 dx2y2 : 0.022514 dxy : 0.023082 10 N s : 3.056048 s : 3.056048 pz : 1.221052 p : 3.844703 px : 1.193926 py : 1.429725 dz2 : 0.016131 d : 0.068237 dxz : 0.022168 dyz : 0.008289 dx2y2 : 0.010290 dxy : 0.011358 11 C s : 2.822630 s : 2.822630 pz : 0.847161 p : 2.984160 px : 1.089134 py : 1.047865 dz2 : 0.031759 d : 0.115062 dxz : 0.021655 dyz : 0.026018 dx2y2 : 0.020230 dxy : 0.015400 12 C s : 2.835379 s : 2.835379 pz : 1.057079 p : 2.972191 px : 1.051730 py : 0.863383 dz2 : 0.027508 d : 0.109325 dxz : 0.007069 dyz : 0.023254 dx2y2 : 0.031389 dxy : 0.020105 13 C s : 2.838991 s : 2.838991 pz : 1.040678 p : 2.971277 px : 0.993203 py : 0.937396 dz2 : 0.019472 d : 0.107568 dxz : 0.028274 dyz : 0.014286 dx2y2 : 0.012557 dxy : 0.032978 14 C s : 2.823223 s : 2.823223 pz : 0.888066 p : 2.982247 px : 1.002933 py : 1.091248 dz2 : 0.030162 d : 0.114776 dxz : 0.033536 dyz : 0.011944 dx2y2 : 0.008943 dxy : 0.030192 15 C s : 2.714634 s : 2.714634 pz : 0.903079 p : 2.707314 px : 0.901791 py : 0.902444 dz2 : 0.036831 d : 0.243093 dxz : 0.048414 dyz : 0.064981 dx2y2 : 0.040826 dxy : 0.052041 16 C s : 2.949200 s : 2.949200 pz : 1.140978 p : 3.195203 px : 0.904656 py : 1.149569 dz2 : 0.017929 d : 0.096452 dxz : 0.024757 dyz : 0.012772 dx2y2 : 0.027203 dxy : 0.013792 17 C s : 2.952320 s : 2.952320 pz : 1.143941 p : 3.196801 px : 1.118273 py : 0.934587 dz2 : 0.018210 d : 0.096109 dxz : 0.006912 dyz : 0.029848 dx2y2 : 0.025400 dxy : 0.015739 18 C s : 2.951253 s : 2.951253 pz : 0.922997 p : 3.197191 px : 1.154412 py : 1.119782 dz2 : 0.029095 d : 0.095946 dxz : 0.009756 dyz : 0.029150 dx2y2 : 0.011721 dxy : 0.016224 19 C s : 2.947531 s : 2.947531 pz : 1.142649 p : 3.187346 px : 0.958412 py : 1.086285 dz2 : 0.020927 d : 0.096351 dxz : 0.008212 dyz : 0.015378 dx2y2 : 0.022247 dxy : 0.029587 20 C s : 2.879158 s : 2.879158 pz : 1.046970 p : 3.057415 px : 0.898878 py : 1.111566 dz2 : 0.027704 d : 0.091089 dxz : 0.017311 dyz : 0.004983 dx2y2 : 0.015556 dxy : 0.025536 21 C s : 2.710012 s : 2.710012 pz : 0.888983 p : 2.702783 px : 0.935576 py : 0.878224 dz2 : 0.032874 d : 0.244645 dxz : 0.069579 dyz : 0.028524 dx2y2 : 0.055470 dxy : 0.058199 22 C s : 2.949190 s : 2.949190 pz : 1.157353 p : 3.196267 px : 0.985603 py : 1.053311 dz2 : 0.017142 d : 0.096626 dxz : 0.030745 dyz : 0.005303 dx2y2 : 0.018374 dxy : 0.025062 23 C s : 2.951963 s : 2.951963 pz : 1.146126 p : 3.195588 px : 1.147526 py : 0.901936 dz2 : 0.022058 d : 0.096518 dxz : 0.012768 dyz : 0.019136 dx2y2 : 0.023010 dxy : 0.019546 24 C s : 2.950773 s : 2.950773 pz : 0.912852 p : 3.196937 px : 1.157464 py : 1.126621 dz2 : 0.029273 d : 0.096374 dxz : 0.019521 dyz : 0.019976 dx2y2 : 0.020713 dxy : 0.006891 25 C s : 2.946316 s : 2.946316 pz : 1.100812 p : 3.185109 px : 0.940377 py : 1.143920 dz2 : 0.020972 d : 0.096562 dxz : 0.020824 dyz : 0.006918 dx2y2 : 0.023599 dxy : 0.024249 26 H s : 0.841675 s : 0.841675 27 H s : 0.828320 s : 0.828320 28 H s : 0.827399 s : 0.827399 29 H s : 0.828620 s : 0.828620 30 H s : 0.830363 s : 0.830363 31 H s : 0.827865 s : 0.827865 32 H s : 0.836663 s : 0.836663 33 H s : 0.826573 s : 0.826573 34 H s : 0.854149 s : 0.854149 35 H s : 0.848531 s : 0.848531 36 H s : 0.855505 s : 0.855505 37 H s : 0.850953 s : 0.850953 38 H s : 0.851019 s : 0.851019 39 H s : 0.858565 s : 0.858565 40 H s : 0.852133 s : 0.852133 41 H s : 0.852095 s : 0.852095 42 H s : 0.857163 s : 0.857163 43 H s : 0.843944 s : 0.843944 44 H s : 0.852007 s : 0.852007 45 H s : 0.856111 s : 0.856111 46 H s : 0.832729 s : 0.832729 47 H s : 0.833244 s : 0.833244 48 H s : 0.836418 s : 0.836418 49 H s : 0.857582 s : 0.857582 50 H s : 0.849235 s : 0.849235 51 H s : 0.856240 s : 0.856240 52 H s : 0.852047 s : 0.852047 53 H s : 0.852205 s : 0.852205 54 H s : 0.859860 s : 0.859860 55 H s : 0.852799 s : 0.852799 56 H s : 0.852367 s : 0.852367 57 H s : 0.857591 s : 0.857591 58 H s : 0.843028 s : 0.843028 59 H s : 0.851966 s : 0.851966 60 H s : 0.853150 s : 0.853150 61 C s : 2.768434 s : 2.768434 pz : 0.752149 p : 2.585298 px : 1.079432 py : 0.753716 dz2 : 0.008956 d : 0.104695 dxz : 0.034370 dyz : 0.000269 dx2y2 : 0.026624 dxy : 0.034476 62 C s : 2.931934 s : 2.931934 pz : 1.149847 p : 3.313019 px : 1.012749 py : 1.150423 dz2 : 0.014981 d : 0.069986 dxz : 0.009286 dyz : 0.012153 dx2y2 : 0.023511 dxy : 0.010055 63 H s : 0.797733 s : 0.797733 64 H s : 0.798503 s : 0.798503 65 H s : 0.798004 s : 0.798004 SPIN 0 Fes : 0.015338 s : 0.015338 pz : 0.012083 p : 0.052005 px : 0.011115 py : 0.028808 dz2 : 0.321564 d : 3.216343 dxz : 0.861840 dyz : 0.715794 dx2y2 : 0.677749 dxy : 0.639396 f0 : 0.000035 f : 0.001323 f+1 : 0.000379 f-1 : 0.000930 f+2 : 0.000020 f-2 : 0.000058 f+3 : -0.000025 f-3 : -0.000074 g0 : -0.000009 g : -0.000004 g+1 : -0.000000 g-1 : -0.000000 g+2 : 0.000003 g-2 : 0.000003 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000001 g-4 : 0.000001 1 O s : 0.010243 s : 0.010243 pz : -0.003427 p : 0.256747 px : 0.085848 py : 0.174326 dz2 : 0.001692 d : 0.008438 dxz : 0.003937 dyz : 0.002744 dx2y2 : 0.000076 dxy : -0.000011 f0 : 0.000201 f : 0.000595 f+1 : 0.000191 f-1 : 0.000165 f+2 : 0.000022 f-2 : 0.000032 f+3 : 0.000000 f-3 : -0.000015 2 H s : 0.004441 s : 0.004441 pz : 0.000182 p : 0.006465 px : 0.001765 py : 0.004518 3 N s : 0.020419 s : 0.020419 pz : 0.003871 p : 0.035621 px : 0.028420 py : 0.003330 dz2 : 0.001877 d : 0.015372 dxz : 0.002865 dyz : -0.000005 dx2y2 : 0.006355 dxy : 0.004280 f0 : 0.000002 f : 0.000083 f+1 : 0.000026 f-1 : 0.000001 f+2 : 0.000001 f-2 : 0.000008 f+3 : 0.000038 f-3 : 0.000007 4 N s : 0.013876 s : 0.013876 pz : 0.002315 p : 0.146745 px : 0.107078 py : 0.037352 dz2 : 0.000211 d : 0.010433 dxz : 0.000153 dyz : 0.002841 dx2y2 : 0.003675 dxy : 0.003553 f0 : 0.000135 f : 0.000759 f+1 : -0.000006 f-1 : 0.000182 f+2 : 0.000084 f-2 : 0.000063 f+3 : 0.000119 f-3 : 0.000183 5 N s : 0.007877 s : 0.007877 pz : 0.032008 p : 0.128810 px : 0.057160 py : 0.039642 dz2 : 0.000683 d : 0.011928 dxz : 0.001336 dyz : 0.002027 dx2y2 : 0.005680 dxy : 0.002202 f0 : 0.000054 f : 0.000685 f+1 : 0.000041 f-1 : 0.000090 f+2 : 0.000019 f-2 : 0.000107 f+3 : 0.000172 f-3 : 0.000202 6 N s : -0.005708 s : -0.005708 pz : -0.083577 p : -0.090893 px : -0.004301 py : -0.003014 dz2 : 0.002736 d : 0.006641 dxz : 0.002106 dyz : 0.001291 dx2y2 : 0.000233 dxy : 0.000275 f0 : 0.000088 f : 0.000330 f+1 : 0.000136 f-1 : 0.000081 f+2 : 0.000029 f-2 : 0.000018 f+3 : -0.000030 f-3 : 0.000008 7 N s : 0.001638 s : 0.001638 pz : -0.004284 p : -0.000901 px : 0.000370 py : 0.003013 dz2 : 0.000030 d : 0.000156 dxz : 0.000014 dyz : 0.000072 dx2y2 : 0.000047 dxy : -0.000007 8 N s : 0.001498 s : 0.001498 pz : 0.005969 p : 0.022522 px : 0.003165 py : 0.013387 dz2 : -0.000000 d : -0.000041 dxz : 0.000005 dyz : -0.000018 dx2y2 : -0.000020 dxy : -0.000009 9 N s : 0.001480 s : 0.001480 pz : 0.000917 p : 0.005418 px : 0.002778 py : 0.001723 dz2 : 0.000021 d : -0.000077 dxz : -0.000018 dyz : 0.000051 dx2y2 : -0.000045 dxy : -0.000086 10 N s : 0.002190 s : 0.002190 pz : 0.010366 p : 0.050350 px : 0.006802 py : 0.033182 dz2 : -0.000056 d : -0.000247 dxz : -0.000091 dyz : 0.000030 dx2y2 : -0.000058 dxy : -0.000072 11 C s : -0.000224 s : -0.000224 pz : -0.003967 p : -0.004746 px : -0.001567 py : 0.000788 dz2 : 0.000536 d : 0.003110 dxz : 0.001489 dyz : 0.000790 dx2y2 : 0.000246 dxy : 0.000049 12 C s : 0.001624 s : 0.001624 pz : 0.000644 p : 0.006185 px : 0.000843 py : 0.004699 dz2 : -0.000776 d : -0.001734 dxz : -0.000040 dyz : -0.000681 dx2y2 : -0.000177 dxy : -0.000060 13 C s : 0.001156 s : 0.001156 pz : 0.001600 p : 0.007237 px : 0.002375 py : 0.003263 dz2 : -0.000427 d : -0.001554 dxz : -0.000660 dyz : -0.000239 dx2y2 : -0.000027 dxy : -0.000200 14 C s : -0.000067 s : -0.000067 pz : -0.005851 p : -0.006962 px : -0.001028 py : -0.000083 dz2 : 0.001386 d : 0.002894 dxz : 0.000529 dyz : 0.000129 dx2y2 : 0.000082 dxy : 0.000769 15 C s : -0.000464 s : -0.000464 pz : 0.001803 p : 0.001132 px : -0.000024 py : -0.000647 dz2 : 0.000246 d : 0.005998 dxz : 0.002056 dyz : 0.000145 dx2y2 : 0.001156 dxy : 0.002395 16 C s : 0.000001 s : 0.000001 pz : -0.000199 p : -0.000185 px : -0.000161 py : 0.000174 dz2 : -0.000024 d : -0.000023 dxz : -0.000027 dyz : 0.000008 dx2y2 : 0.000021 dxy : -0.000001 17 C s : 0.000124 s : 0.000124 pz : -0.000188 p : 0.001506 px : 0.000176 py : 0.001518 dz2 : -0.000029 d : -0.000064 dxz : 0.000001 dyz : -0.000077 dx2y2 : 0.000037 dxy : 0.000004 18 C s : -0.000102 s : -0.000102 pz : 0.000680 p : 0.000363 px : -0.000059 py : -0.000257 dz2 : 0.000168 d : 0.000521 dxz : 0.000022 dyz : 0.000266 dx2y2 : 0.000029 dxy : 0.000036 19 C s : -0.000212 s : -0.000212 pz : 0.000682 p : -0.000056 px : -0.000514 py : -0.000224 dz2 : 0.000026 d : 0.000439 dxz : 0.000013 dyz : 0.000023 dx2y2 : 0.000257 dxy : 0.000121 20 C s : 0.000378 s : 0.000378 pz : -0.001800 p : 0.001430 px : 0.002846 py : 0.000385 dz2 : -0.001288 d : -0.001672 dxz : -0.000202 dyz : -0.000025 dx2y2 : -0.000136 dxy : -0.000021 21 C s : -0.000643 s : -0.000643 pz : -0.001337 p : -0.007164 px : -0.000445 py : -0.005382 dz2 : 0.001103 d : 0.006594 dxz : 0.001522 dyz : 0.000194 dx2y2 : 0.001712 dxy : 0.002063 22 C s : -0.000116 s : -0.000116 pz : -0.000249 p : -0.000600 px : -0.000357 py : 0.000006 dz2 : 0.000008 d : 0.000211 dxz : 0.000159 dyz : -0.000013 dx2y2 : 0.000040 dxy : 0.000017 23 C s : -0.000039 s : -0.000039 pz : -0.000168 p : 0.000980 px : -0.000048 py : 0.001196 dz2 : -0.000021 d : 0.000021 dxz : 0.000004 dyz : 0.000003 dx2y2 : -0.000006 dxy : 0.000041 24 C s : -0.000304 s : -0.000304 pz : 0.000137 p : -0.000397 px : -0.000304 py : -0.000230 dz2 : 0.000300 d : 0.001120 dxz : 0.000174 dyz : 0.000396 dx2y2 : 0.000244 dxy : 0.000007 25 C s : -0.000484 s : -0.000484 pz : -0.000272 p : -0.001563 px : -0.001475 py : 0.000184 dz2 : 0.000110 d : 0.001058 dxz : 0.000064 dyz : 0.000018 dx2y2 : 0.000170 dxy : 0.000695 26 H s : 0.007861 s : 0.007861 27 H s : 0.000233 s : 0.000233 28 H s : 0.000194 s : 0.000194 29 H s : -0.007075 s : -0.007075 30 H s : -0.000031 s : -0.000031 31 H s : -0.005880 s : -0.005880 32 H s : 0.007156 s : 0.007156 33 H s : 0.001456 s : 0.001456 34 H s : 0.000020 s : 0.000020 35 H s : -0.000192 s : -0.000192 36 H s : -0.000210 s : -0.000210 37 H s : -0.000033 s : -0.000033 38 H s : -0.000094 s : -0.000094 39 H s : -0.000501 s : -0.000501 40 H s : 0.000030 s : 0.000030 41 H s : 0.001603 s : 0.001603 42 H s : 0.000880 s : 0.000880 43 H s : 0.000146 s : 0.000146 44 H s : 0.000646 s : 0.000646 45 H s : 0.000690 s : 0.000690 46 H s : -0.007977 s : -0.007977 47 H s : -0.001150 s : -0.001150 48 H s : -0.000840 s : -0.000840 49 H s : 0.000040 s : 0.000040 50 H s : 0.000520 s : 0.000520 51 H s : 0.000558 s : 0.000558 52 H s : -0.000109 s : -0.000109 53 H s : 0.000425 s : 0.000425 54 H s : -0.000420 s : -0.000420 55 H s : 0.000089 s : 0.000089 56 H s : 0.003062 s : 0.003062 57 H s : 0.002514 s : 0.002514 58 H s : 0.000274 s : 0.000274 59 H s : 0.002030 s : 0.002030 60 H s : 0.002163 s : 0.002163 61 C s : 0.001589 s : 0.001589 pz : 0.002990 p : 0.012552 px : 0.003718 py : 0.005844 dz2 : 0.000072 d : 0.000582 dxz : 0.000171 dyz : 0.000001 dx2y2 : 0.000188 dxy : 0.000149 62 C s : 0.000174 s : 0.000174 pz : 0.000371 p : 0.001303 px : 0.000515 py : 0.000417 dz2 : 0.000019 d : 0.000213 dxz : 0.000047 dyz : 0.000019 dx2y2 : 0.000019 dxy : 0.000109 63 H s : 0.000776 s : 0.000776 64 H s : 0.000551 s : 0.000551 65 H s : 0.000575 s : 0.000575 ***************************** * 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 25.4163 26.0000 0.5837 7.0567 4.5665 2.4902 1 O 8.4643 8.0000 -0.4643 2.2468 2.1883 0.0585 2 H 0.6139 1.0000 0.3861 0.8699 0.8699 0.0000 3 N 7.4514 7.0000 -0.4514 2.8795 2.8760 0.0034 4 N 7.7488 7.0000 -0.7488 3.1367 3.1096 0.0271 5 N 7.7636 7.0000 -0.7636 3.2799 3.2609 0.0191 6 N 7.8852 7.0000 -0.8852 3.7162 3.7043 0.0119 7 N 7.2768 7.0000 -0.2768 3.4512 3.4511 0.0001 8 N 7.2725 7.0000 -0.2725 3.4776 3.4771 0.0005 9 N 7.2873 7.0000 -0.2873 3.4438 3.4437 0.0001 10 N 7.2812 7.0000 -0.2812 3.4699 3.4673 0.0026 11 C 5.8852 6.0000 0.1148 3.9540 3.9539 0.0001 12 C 5.8838 6.0000 0.1162 4.0148 4.0147 0.0001 13 C 5.8627 6.0000 0.1373 3.9733 3.9732 0.0001 14 C 5.9062 6.0000 0.0938 3.9546 3.9545 0.0001 15 C 5.5551 6.0000 0.4449 4.0466 4.0465 0.0001 16 C 6.2246 6.0000 -0.2246 3.8279 3.8279 0.0000 17 C 6.2130 6.0000 -0.2130 3.8308 3.8308 0.0000 18 C 6.2102 6.0000 -0.2102 3.8325 3.8325 0.0000 19 C 6.2266 6.0000 -0.2266 3.8270 3.8270 0.0000 20 C 6.0218 6.0000 -0.0218 3.8492 3.8492 0.0000 21 C 5.5134 6.0000 0.4866 4.0267 4.0265 0.0002 22 C 6.2325 6.0000 -0.2325 3.8174 3.8174 0.0000 23 C 6.2084 6.0000 -0.2084 3.8316 3.8316 0.0000 24 C 6.2117 6.0000 -0.2117 3.8333 3.8333 0.0000 25 C 6.2157 6.0000 -0.2157 3.8370 3.8370 0.0000 26 H 0.8356 1.0000 0.1644 0.9529 0.9528 0.0001 27 H 0.8428 1.0000 0.1572 0.9479 0.9479 0.0000 28 H 0.8362 1.0000 0.1638 0.9522 0.9522 0.0000 29 H 0.8361 1.0000 0.1639 0.9498 0.9497 0.0001 30 H 0.8522 1.0000 0.1478 0.9605 0.9605 0.0000 31 H 0.8351 1.0000 0.1649 0.9487 0.9486 0.0001 32 H 0.8286 1.0000 0.1714 0.9404 0.9403 0.0001 33 H 0.8372 1.0000 0.1628 0.9464 0.9464 0.0000 34 H 0.8086 1.0000 0.1914 0.9470 0.9470 0.0000 35 H 0.8255 1.0000 0.1745 0.9455 0.9455 0.0000 36 H 0.8311 1.0000 0.1689 0.9475 0.9475 0.0000 37 H 0.8197 1.0000 0.1803 0.9491 0.9491 0.0000 38 H 0.8275 1.0000 0.1725 0.9489 0.9489 0.0000 39 H 0.8368 1.0000 0.1632 0.9495 0.9495 0.0000 40 H 0.8236 1.0000 0.1764 0.9495 0.9495 0.0000 41 H 0.8304 1.0000 0.1696 0.9514 0.9514 0.0000 42 H 0.8337 1.0000 0.1663 0.9489 0.9489 0.0000 43 H 0.7967 1.0000 0.2033 0.9429 0.9429 0.0000 44 H 0.8320 1.0000 0.1680 0.9460 0.9460 0.0000 45 H 0.8161 1.0000 0.1839 0.9475 0.9475 0.0000 46 H 0.8244 1.0000 0.1756 0.9432 0.9431 0.0001 47 H 0.8245 1.0000 0.1755 0.9517 0.9517 0.0000 48 H 0.8175 1.0000 0.1825 0.9567 0.9567 0.0000 49 H 0.8120 1.0000 0.1880 0.9690 0.9690 0.0000 50 H 0.8252 1.0000 0.1748 0.9459 0.9459 0.0000 51 H 0.8325 1.0000 0.1675 0.9473 0.9473 0.0000 52 H 0.8240 1.0000 0.1760 0.9504 0.9504 0.0000 53 H 0.8296 1.0000 0.1704 0.9494 0.9494 0.0000 54 H 0.8379 1.0000 0.1621 0.9496 0.9496 0.0000 55 H 0.8256 1.0000 0.1744 0.9512 0.9512 0.0000 56 H 0.8300 1.0000 0.1700 0.9494 0.9494 0.0000 57 H 0.8326 1.0000 0.1674 0.9481 0.9481 0.0000 58 H 0.8033 1.0000 0.1967 0.9550 0.9550 0.0000 59 H 0.8290 1.0000 0.1710 0.9438 0.9438 0.0000 60 H 0.8231 1.0000 0.1769 0.9414 0.9414 0.0000 61 C 5.6649 6.0000 0.3351 3.7495 3.7494 0.0002 62 C 6.2052 6.0000 -0.2052 3.8808 3.8808 0.0000 63 H 0.7806 1.0000 0.2194 0.9344 0.9344 0.0000 64 H 0.7799 1.0000 0.2201 0.9344 0.9344 0.0000 65 H 0.7802 1.0000 0.2198 0.9333 0.9333 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.2536 B( 0-Fe, 3-N ) : 0.4975 B( 0-Fe, 4-N ) : 0.7561 B( 0-Fe, 5-N ) : 0.7602 B( 0-Fe, 6-N ) : 0.3754 B( 1-O , 2-H ) : 0.8263 B( 3-N , 61-C ) : 2.3769 B( 4-N , 11-C ) : 0.9377 B( 4-N , 15-C ) : 1.1659 B( 5-N , 14-C ) : 0.9666 B( 5-N , 21-C ) : 1.1974 B( 6-N , 12-C ) : 0.9647 B( 6-N , 13-C ) : 0.9914 B( 6-N , 20-C ) : 1.0333 B( 7-N , 15-C ) : 1.3207 B( 7-N , 16-C ) : 0.9706 B( 7-N , 17-C ) : 0.9582 B( 8-N , 15-C ) : 1.3560 B( 8-N , 18-C ) : 0.9634 B( 8-N , 19-C ) : 0.9655 B( 9-N , 21-C ) : 1.3078 B( 9-N , 22-C ) : 0.9702 B( 9-N , 23-C ) : 0.9564 B( 10-N , 21-C ) : 1.3203 B( 10-N , 24-C ) : 0.9628 B( 10-N , 25-C ) : 0.9693 B( 11-C , 12-C ) : 1.1817 B( 11-C , 26-H ) : 0.8326 B( 11-C , 27-H ) : 0.8673 B( 12-C , 28-H ) : 0.8492 B( 12-C , 29-H ) : 0.8662 B( 13-C , 14-C ) : 1.1546 B( 13-C , 30-H ) : 0.8785 B( 13-C , 31-H ) : 0.8654 B( 14-C , 32-H ) : 0.8257 B( 14-C , 33-H ) : 0.8705 B( 16-C , 34-H ) : 0.9279 B( 16-C , 35-H ) : 0.9279 B( 16-C , 36-H ) : 0.9277 B( 17-C , 37-H ) : 0.9365 B( 17-C , 38-H ) : 0.9296 B( 17-C , 39-H ) : 0.9326 B( 18-C , 40-H ) : 0.9360 B( 18-C , 41-H ) : 0.9293 B( 18-C , 42-H ) : 0.9329 B( 19-C , 43-H ) : 0.9169 B( 19-C , 44-H ) : 0.9273 B( 19-C , 45-H ) : 0.9116 B( 20-C , 46-H ) : 0.8885 B( 20-C , 47-H ) : 0.8918 B( 20-C , 48-H ) : 0.8944 B( 22-C , 49-H ) : 0.9193 B( 22-C , 50-H ) : 0.9294 B( 22-C , 51-H ) : 0.9282 B( 23-C , 52-H ) : 0.9380 B( 23-C , 53-H ) : 0.9318 B( 23-C , 54-H ) : 0.9332 B( 24-C , 55-H ) : 0.9367 B( 24-C , 56-H ) : 0.9298 B( 24-C , 57-H ) : 0.9325 B( 25-C , 58-H ) : 0.9161 B( 25-C , 59-H ) : 0.9265 B( 25-C , 60-H ) : 0.9149 B( 61-C , 62-C ) : 1.2101 B( 62-C , 63-H ) : 0.8829 B( 62-C , 64-H ) : 0.8838 B( 62-C , 65-H ) : 0.8817 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 47 sec Total time .... 47.061 sec Sum of individual times .... 44.574 sec ( 94.7%) Fock matrix formation .... 39.948 sec ( 84.9%) Split-RI-J .... 3.468 sec ( 8.7% of F) Chain of spheres X .... 31.464 sec ( 78.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.625 sec ( 6.6% of F) Basis function eval. .... 0.254 sec ( 9.7% of XC) Density eval. .... 0.517 sec ( 19.7% of XC) XC-Functional eval. .... 0.029 sec ( 1.1% of XC) XC-Potential eval. .... 0.718 sec ( 27.4% of XC) Diagonalization .... 0.214 sec ( 0.5%) Density matrix formation .... 0.041 sec ( 0.1%) Population analysis .... 0.259 sec ( 0.6%) Initial guess .... 0.321 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.222 sec ( 0.5%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.212 sec ( 0.4%) Grid generation .... 3.580 sec ( 7.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2444.589523167012 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 002_Freq_OH+.gbw Electron density file ... 002_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.697064, 0.257226 0.410075) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 5.85022 -1.36082 -3.84756 Nuclear contribution : -3.86058 1.84949 3.05072 ----------------------------------------- Total Dipole Moment : 1.98964 0.48868 -0.79684 ----------------------------------------- Magnitude (a.u.) : 2.19828 Magnitude (Debye) : 5.58759 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.007930 0.004860 0.004237 Rotational constants in MHz : 237.728789 145.701351 127.019292 Dipole components along the rotational axes: x,y,z [a.u.] : -1.007864 1.937174 0.253009 x,y,z [Debye]: -2.561786 4.923905 0.643098 ************************************************************ * 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 ... 66 Basis set dimensions ... 595 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.4 sec) done ( 1.6 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 395.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.8 sec) Transforming the overlap derivative matrices ... done ( 0.7 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 96.4 sec) Making the Q(x) pseudodensities ... done ( 1.9 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 1.2 sec) Calculating energy weighted overlap derivatives ... done ( 0.3 sec) Two electron integral derivatives (RI) ... done ( 140.0 sec) Exchange-correlation integral derivatives ... done ( 222.6 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 2.8 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 323.6 sec) XC Response fock operator R(S(x)) ... done ( 106.1 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 19.1 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.360817441789 CP-SCF ITERATION 2: 0.008862981616 CP-SCF ITERATION 3: 0.003571431620 CP-SCF ITERATION 4: 0.000844584248 CP-SCF ITERATION 5: 0.000195718409 CP-SCF ITERATION 6: 0.000050776072 CP-SCF ITERATION 7: 0.000014362952 CP-SCF ITERATION 8: 0.000003008186 CP-SCF ITERATION 9: 0.000000735985 CP-SCF ITERATION 10: 0.000000221349 CP-SCF ITERATION 11: 0.000000051402 CP-SCF ITERATION 12: 0.000000010241 CP-SCF ITERATION 13: 0.000000009970 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.017711662607 CP-SCF ITERATION 2: 0.002265132504 CP-SCF ITERATION 3: 0.000616165070 CP-SCF ITERATION 4: 0.000085016187 CP-SCF ITERATION 5: 0.000012286738 CP-SCF ITERATION 6: 0.000005709264 CP-SCF ITERATION 7: 0.000001250881 CP-SCF ITERATION 8: 0.000000387951 CP-SCF ITERATION 9: 0.000000088588 CP-SCF ITERATION 10: 0.000000017264 CP-SCF ITERATION 11: 0.000000009508 ... done ( 4000.3 sec) Forming perturbed density Hessian contributions ... done ( 6.1 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 ( 5.3 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.5 sec) 2nd integral derivative contribs (RI) ... done ( 531.3 sec) Exchange-correlation Hessian ... done ( 86.2 sec) Dipol derivatives ... done ( 21.1 sec) Total SCF Hessian time: 0 days 1 hours 40 min 39 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3222.7 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: -137.61 cm**-1 ***imaginary mode*** 7: -32.57 cm**-1 ***imaginary mode*** 8: -6.71 cm**-1 ***imaginary mode*** 9: 7.35 cm**-1 10: 15.64 cm**-1 11: 35.23 cm**-1 12: 42.89 cm**-1 13: 60.67 cm**-1 14: 69.16 cm**-1 15: 92.38 cm**-1 16: 99.85 cm**-1 17: 118.00 cm**-1 18: 127.59 cm**-1 19: 131.48 cm**-1 20: 137.76 cm**-1 21: 147.19 cm**-1 22: 155.39 cm**-1 23: 160.07 cm**-1 24: 165.12 cm**-1 25: 171.17 cm**-1 26: 178.22 cm**-1 27: 181.41 cm**-1 28: 182.37 cm**-1 29: 185.98 cm**-1 30: 199.67 cm**-1 31: 205.55 cm**-1 32: 221.07 cm**-1 33: 225.11 cm**-1 34: 228.42 cm**-1 35: 231.76 cm**-1 36: 241.01 cm**-1 37: 246.70 cm**-1 38: 249.28 cm**-1 39: 274.25 cm**-1 40: 281.06 cm**-1 41: 283.82 cm**-1 42: 294.47 cm**-1 43: 312.46 cm**-1 44: 334.48 cm**-1 45: 342.42 cm**-1 46: 345.88 cm**-1 47: 352.08 cm**-1 48: 357.78 cm**-1 49: 365.04 cm**-1 50: 370.38 cm**-1 51: 386.00 cm**-1 52: 390.13 cm**-1 53: 401.75 cm**-1 54: 410.53 cm**-1 55: 416.57 cm**-1 56: 421.46 cm**-1 57: 433.79 cm**-1 58: 436.47 cm**-1 59: 462.11 cm**-1 60: 520.30 cm**-1 61: 527.25 cm**-1 62: 552.02 cm**-1 63: 581.17 cm**-1 64: 603.93 cm**-1 65: 609.02 cm**-1 66: 666.80 cm**-1 67: 705.62 cm**-1 68: 730.64 cm**-1 69: 739.76 cm**-1 70: 756.38 cm**-1 71: 796.41 cm**-1 72: 817.62 cm**-1 73: 908.32 cm**-1 74: 924.90 cm**-1 75: 930.13 cm**-1 76: 944.25 cm**-1 77: 952.73 cm**-1 78: 995.06 cm**-1 79: 996.45 cm**-1 80: 1006.37 cm**-1 81: 1006.71 cm**-1 82: 1030.73 cm**-1 83: 1033.12 cm**-1 84: 1051.75 cm**-1 85: 1059.06 cm**-1 86: 1066.43 cm**-1 87: 1068.20 cm**-1 88: 1068.59 cm**-1 89: 1070.26 cm**-1 90: 1073.44 cm**-1 91: 1093.06 cm**-1 92: 1096.54 cm**-1 93: 1099.26 cm**-1 94: 1100.04 cm**-1 95: 1103.15 cm**-1 96: 1107.19 cm**-1 97: 1133.34 cm**-1 98: 1140.85 cm**-1 99: 1147.17 cm**-1 100: 1147.43 cm**-1 101: 1151.48 cm**-1 102: 1151.82 cm**-1 103: 1177.35 cm**-1 104: 1178.44 cm**-1 105: 1185.75 cm**-1 106: 1240.62 cm**-1 107: 1247.07 cm**-1 108: 1268.61 cm**-1 109: 1273.00 cm**-1 110: 1275.86 cm**-1 111: 1278.09 cm**-1 112: 1288.63 cm**-1 113: 1297.95 cm**-1 114: 1326.41 cm**-1 115: 1338.69 cm**-1 116: 1340.40 cm**-1 117: 1343.76 cm**-1 118: 1346.96 cm**-1 119: 1369.84 cm**-1 120: 1370.81 cm**-1 121: 1393.59 cm**-1 122: 1399.93 cm**-1 123: 1409.03 cm**-1 124: 1409.87 cm**-1 125: 1410.11 cm**-1 126: 1411.71 cm**-1 127: 1413.80 cm**-1 128: 1414.08 cm**-1 129: 1415.69 cm**-1 130: 1419.07 cm**-1 131: 1423.96 cm**-1 132: 1429.29 cm**-1 133: 1429.40 cm**-1 134: 1430.90 cm**-1 135: 1431.75 cm**-1 136: 1432.21 cm**-1 137: 1434.33 cm**-1 138: 1435.66 cm**-1 139: 1436.36 cm**-1 140: 1438.50 cm**-1 141: 1438.98 cm**-1 142: 1441.02 cm**-1 143: 1444.87 cm**-1 144: 1445.76 cm**-1 145: 1446.90 cm**-1 146: 1447.38 cm**-1 147: 1448.02 cm**-1 148: 1450.33 cm**-1 149: 1452.63 cm**-1 150: 1455.45 cm**-1 151: 1456.68 cm**-1 152: 1459.26 cm**-1 153: 1463.11 cm**-1 154: 1540.82 cm**-1 155: 1547.01 cm**-1 156: 1639.97 cm**-1 157: 1650.81 cm**-1 158: 2375.07 cm**-1 159: 3031.10 cm**-1 160: 3033.75 cm**-1 161: 3033.85 cm**-1 162: 3034.90 cm**-1 163: 3036.75 cm**-1 164: 3036.89 cm**-1 165: 3037.62 cm**-1 166: 3037.94 cm**-1 167: 3040.57 cm**-1 168: 3041.16 cm**-1 169: 3041.80 cm**-1 170: 3047.16 cm**-1 171: 3061.58 cm**-1 172: 3071.08 cm**-1 173: 3110.79 cm**-1 174: 3111.41 cm**-1 175: 3113.95 cm**-1 176: 3114.33 cm**-1 177: 3117.89 cm**-1 178: 3118.87 cm**-1 179: 3121.02 cm**-1 180: 3121.75 cm**-1 181: 3121.90 cm**-1 182: 3124.91 cm**-1 183: 3136.41 cm**-1 184: 3142.99 cm**-1 185: 3146.14 cm**-1 186: 3146.93 cm**-1 187: 3147.14 cm**-1 188: 3177.28 cm**-1 189: 3179.09 cm**-1 190: 3179.86 cm**-1 191: 3182.71 cm**-1 192: 3183.10 cm**-1 193: 3183.18 cm**-1 194: 3185.43 cm**-1 195: 3188.02 cm**-1 196: 3191.50 cm**-1 197: 3754.97 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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-0.000322 -0.000881 0.000035 175 -0.044735 -0.000856 0.000142 0.001141 0.002744 -0.000155 176 0.190002 0.003732 -0.000616 -0.004847 -0.012423 -0.000125 177 0.009562 0.000188 -0.000058 -0.000301 -0.000689 -0.000104 178 -0.036009 -0.000766 0.000187 0.000943 0.002435 0.000285 179 0.003228 0.000072 -0.000014 -0.000075 -0.000214 -0.000074 180 0.051124 0.000932 -0.000142 -0.000810 -0.003076 -0.000037 181 0.048128 0.000895 -0.000137 -0.000841 -0.002869 -0.000146 182 0.034668 0.000618 -0.000085 -0.000616 -0.002026 0.000160 183 -0.000026 -0.000169 0.000012 -0.000008 -0.000036 0.000161 184 -0.000011 0.000122 -0.000003 -0.000002 -0.000134 0.000015 185 0.000004 0.000026 0.000001 0.000002 0.000030 0.000035 186 0.000017 0.000074 -0.000004 -0.000003 -0.000008 -0.000064 187 -0.000015 0.000040 -0.000003 -0.000002 -0.000171 -0.000018 188 -0.000016 0.000014 0.000005 0.000001 0.000152 -0.000016 189 -0.000090 0.000117 -0.000004 -0.000006 -0.000564 -0.000044 190 0.000263 0.000016 -0.000016 0.000007 0.001179 -0.000134 191 0.000035 0.000005 -0.000002 0.000007 0.000277 0.000005 192 0.000018 -0.000136 0.000014 -0.000015 0.000615 -0.000042 193 0.000020 -0.000413 0.000040 -0.000029 0.001479 0.000146 194 -0.000018 0.000496 -0.000049 0.000038 -0.001958 -0.000113 195 0.000026 -0.000265 0.000005 -0.000000 -0.000220 -0.000058 196 0.000021 -0.000285 0.000008 -0.000000 -0.000221 0.000124 197 0.000025 -0.000776 0.000028 0.000010 -0.000521 0.000294 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 9: 7.35 3.165755 ( -0.146825 1.043370 1.433728) 10: 15.64 1.268758 ( 0.239124 1.057840 0.304226) 11: 35.23 0.806358 ( 0.691078 -0.566944 0.085693) 12: 42.89 2.163984 ( -0.127808 -0.253598 -1.443377) 13: 60.67 0.522283 ( -0.424247 0.042697 -0.583502) 14: 69.16 5.762445 ( -1.463147 1.492159 1.181146) 15: 92.38 4.343305 ( 0.685253 -1.041427 -1.670079) 16: 99.85 3.547534 ( 1.422805 -1.174637 0.378667) 17: 118.00 0.802532 ( 0.145182 0.830835 -0.301940) 18: 127.59 5.890655 ( -1.026321 2.088743 -0.688819) 19: 131.48 1.798738 ( -0.406065 1.036018 -0.748677) 20: 137.76 3.820672 ( 0.863910 1.558507 -0.803359) 21: 147.19 0.699228 ( -0.591348 -0.365022 -0.465074) 22: 155.39 7.053325 ( -1.938031 1.684819 -0.677308) 23: 160.07 3.376679 ( -0.204658 1.091888 1.463753) 24: 165.12 0.380840 ( 0.299483 -0.514228 -0.163464) 25: 171.17 1.168024 ( 0.503878 -0.780280 -0.552534) 26: 178.22 12.719358 ( -0.323316 3.488394 0.667783) 27: 181.41 1.282234 ( -0.308512 -0.720796 -0.817011) 28: 182.37 4.748261 ( -0.069478 2.111708 -0.533033) 29: 185.98 10.168744 ( -1.346698 2.737135 0.929108) 30: 199.67 0.768235 ( 0.395490 -0.423953 -0.657333) 31: 205.55 1.679547 ( 0.575002 -0.832009 -0.810358) 32: 221.07 67.976063 ( -4.197725 7.096117 0.016827) 33: 225.11 13.252154 ( -3.260698 1.584144 -0.332398) 34: 228.42 6.760609 ( 2.265817 -1.163833 -0.521705) 35: 231.76 3.118402 ( -1.046960 -0.178832 1.410779) 36: 241.01 2.917304 ( 0.110960 -1.667299 -0.353701) 37: 246.70 57.288869 ( -4.643506 5.535209 -2.255698) 38: 249.28 1.858186 ( 1.178708 -0.482654 -0.485673) 39: 274.25 27.373825 ( 3.880179 -3.494434 0.327059) 40: 281.06 32.096983 ( -5.580059 0.925640 -0.321121) 41: 283.82 3.997799 ( -1.062249 1.684076 -0.182522) 42: 294.47 6.971296 ( -2.551455 -0.413404 -0.538953) 43: 312.46 23.545980 ( 3.659994 3.185427 0.059011) 44: 334.48 8.795071 ( -0.708414 2.738714 0.890317) 45: 342.42 15.226236 ( 0.599215 2.958993 -2.472152) 46: 345.88 12.346209 ( 0.526223 2.717162 2.164793) 47: 352.08 26.240654 ( -5.012554 0.926312 0.506855) 48: 357.78 4.362587 ( -1.228096 0.533196 1.603143) 49: 365.04 2.799227 ( 0.127367 0.751414 1.489424) 50: 370.38 11.125685 ( 2.934783 0.152752 1.577784) 51: 386.00 9.844732 ( -0.107728 0.552823 3.086667) 52: 390.13 0.807382 ( 0.285717 -0.779061 0.344692) 53: 401.75 0.222229 ( -0.265756 0.244705 -0.302857) 54: 410.53 11.604996 ( -2.733002 -1.825187 0.896878) 55: 416.57 6.854888 ( -1.127557 -2.288421 -0.588753) 56: 421.46 2.058323 ( 0.255080 0.236996 1.391794) 57: 433.79 44.981055 ( 0.456164 -6.678862 -0.407154) 58: 436.47 17.141355 ( 1.403928 3.880995 -0.328971) 59: 462.11 38.762787 ( 0.335767 6.129200 1.040650) 60: 520.30 2.835214 ( 0.996462 1.338863 0.222989) 61: 527.25 0.799261 ( 0.440199 -0.702020 0.335639) 62: 552.02 3.129407 ( -0.462831 1.441399 0.915185) 63: 581.17 44.552387 ( 0.901594 6.455515 1.437305) 64: 603.93 4.199683 ( -0.773473 -1.894910 0.103633) 65: 609.02 0.208303 ( -0.143711 0.429594 -0.055664) 66: 666.80 296.373849 ( -2.145695 -0.025874 17.081252) 67: 705.62 24.777989 ( 4.628015 -1.832646 -0.029613) 68: 730.64 23.156061 ( 1.391437 4.179117 -1.937768) 69: 739.76 9.066854 ( -1.296269 -1.526346 -2.248736) 70: 756.38 18.792381 ( 1.714370 1.089904 -3.829547) 71: 796.41 126.492560 ( -1.247073 -11.175123 -0.232371) 72: 817.62 8.031765 ( 2.107456 -1.695304 -0.846369) 73: 908.32 0.428855 ( 0.410862 -0.476951 -0.180458) 74: 924.90 7.441695 ( 0.830614 -0.730091 2.493741) 75: 930.13 36.587448 ( 5.025333 3.283471 -0.743167) 76: 944.25 8.635477 ( -1.316305 2.121796 -1.549452) 77: 952.73 27.085326 ( 4.515350 -2.236049 -1.302700) 78: 995.06 15.064638 ( -2.112297 -1.360997 2.958129) 79: 996.45 7.287250 ( -2.327376 -0.042716 1.367021) 80: 1006.37 24.196274 ( 0.214946 -2.182426 -4.403077) 81: 1006.71 24.308452 ( -0.554689 4.364574 -2.225144) 82: 1030.73 4.097181 ( 0.820792 1.582829 0.958192) 83: 1033.12 21.897177 ( 2.771767 1.357314 3.517411) 84: 1051.75 8.567140 ( 0.581879 0.629522 2.798617) 85: 1059.06 4.597951 ( -0.431640 -1.321084 -1.632904) 86: 1066.43 10.910129 ( -1.376185 1.399093 2.656837) 87: 1068.20 31.237376 ( 1.021694 -5.388392 1.076454) 88: 1068.59 8.617710 ( -2.268457 -1.837472 0.309048) 89: 1070.26 7.874449 ( -1.528468 0.240258 2.341049) 90: 1073.44 5.118576 ( 0.501669 0.208547 2.196227) 91: 1093.06 117.590580 ( -1.744248 -10.691097 0.498628) 92: 1096.54 16.949177 ( -3.125150 2.613486 -0.593551) 93: 1099.26 4.524320 ( -0.231472 -1.742816 1.197219) 94: 1100.04 2.857548 ( -0.889091 1.332272 -0.540478) 95: 1103.15 31.005264 ( 3.360657 4.439415 0.053298) 96: 1107.19 46.945622 ( 0.190582 -6.707940 1.383055) 97: 1133.34 25.913361 ( 1.781021 2.095052 -4.283933) 98: 1140.85 29.453827 ( -0.749725 3.347239 4.205679) 99: 1147.17 12.509758 ( -1.322095 -2.168149 2.461900) 100: 1147.43 9.530728 ( 2.644523 1.447063 0.665759) 101: 1151.48 7.511692 ( 2.432604 1.244766 -0.211394) 102: 1151.82 16.604569 ( -1.989916 -3.493931 0.661246) 103: 1177.35 66.609128 ( 8.083538 0.283407 1.088680) 104: 1178.44 140.393157 ( 8.981472 6.930450 -3.419822) 105: 1185.75 47.211253 ( -1.086403 3.638390 -5.726526) 106: 1240.62 202.258717 ( -1.315786 -13.510894 -4.240656) 107: 1247.07 34.028637 ( -1.478641 -3.265888 4.601764) 108: 1268.61 29.768737 ( -0.922499 5.329636 0.716041) 109: 1273.00 19.620181 ( -3.384740 -2.651252 -1.065166) 110: 1275.86 81.150907 ( 7.105968 -5.190362 -1.927763) 111: 1278.09 12.006054 ( -3.448735 0.240640 0.233185) 112: 1288.63 37.149903 ( 0.309754 -6.085842 -0.128376) 113: 1297.95 7.441383 ( -1.743082 0.823076 1.930180) 114: 1326.41 535.010164 ( 1.546783 -22.068393 -6.753047) 115: 1338.69 153.601576 ( -1.935345 -9.000668 8.297227) 116: 1340.40 50.581204 ( -5.010127 -3.227698 3.880953) 117: 1343.76 126.401511 ( 1.858623 9.283571 -6.063196) 118: 1346.96 4.350601 ( -0.246654 0.543584 1.998569) 119: 1369.84 30.729024 ( -0.094803 2.020404 -5.161202) 120: 1370.81 29.628881 ( 0.391252 -4.973987 -2.176064) 121: 1393.59 36.139672 ( -0.905428 0.074134 5.942590) 122: 1399.93 23.485966 ( -0.201579 -4.408068 -2.003565) 123: 1409.03 29.208761 ( -0.805015 -4.180258 -3.329587) 124: 1409.87 53.866628 ( -4.660861 -3.654941 4.334099) 125: 1410.11 12.165317 ( -2.841176 0.773219 -1.869537) 126: 1411.71 24.234100 ( -3.896434 2.446530 -1.751113) 127: 1413.80 21.791676 ( 0.209205 4.550961 -1.018168) 128: 1414.08 78.518064 ( -5.155519 -6.857841 2.215561) 129: 1415.69 10.388984 ( -2.070333 -0.566501 -2.404534) 130: 1419.07 167.100475 ( -0.914324 12.862514 0.905663) 131: 1423.96 39.884423 ( 3.051260 4.151626 -3.652155) 132: 1429.29 6.283059 ( 1.487568 0.016012 -2.017410) 133: 1429.40 2.989308 ( 0.991013 -0.163486 1.407293) 134: 1430.90 5.203004 ( -2.275370 0.096320 -0.128125) 135: 1431.75 15.872487 ( 3.781873 -1.252785 -0.021332) 136: 1432.21 8.815140 ( -2.465535 1.098607 -1.236664) 137: 1434.33 38.288653 ( 1.249569 5.417003 -2.717224) 138: 1435.66 9.208854 ( -2.187233 1.934530 0.826112) 139: 1436.36 18.829425 ( -2.819970 -3.246605 -0.580303) 140: 1438.50 67.672991 ( 2.246708 -3.090482 7.285205) 141: 1438.98 69.526864 ( -2.228008 -5.288021 -6.049767) 142: 1441.02 18.743678 ( -4.021698 1.593930 0.170316) 143: 1444.87 0.805036 ( -0.086619 0.252623 -0.856571) 144: 1445.76 35.737748 ( -4.381322 3.259119 2.433087) 145: 1446.90 3.877151 ( -1.492494 -0.995998 -0.810924) 146: 1447.38 39.734963 ( 6.124559 -1.085701 -1.022736) 147: 1448.02 7.623946 ( 1.219918 -2.458913 0.299152) 148: 1450.33 72.876244 ( -3.197243 -7.912595 0.211465) 149: 1452.63 4.899197 ( -0.661458 1.966780 -0.770354) 150: 1455.45 106.356818 ( -1.447245 -8.892906 -5.017820) 151: 1456.68 82.910315 ( 0.374914 7.345011 -5.368480) 152: 1459.26 15.417693 ( -3.068603 -0.838999 -2.301619) 153: 1463.11 28.010379 ( 2.450028 -3.763415 -2.800795) 154: 1540.82 659.646002 ( 0.989660 25.498160 2.917264) 155: 1547.01 263.532576 ( 5.695803 5.388814 -14.214468) 156: 1639.97 452.155739 ( 20.921831 -2.057993 3.193338) 157: 1650.81 471.053080 (-16.956947 -7.495633 11.284082) 158: 2375.07 492.479136 ( 22.186263 0.255166 -0.428661) 159: 3031.10 8.424679 ( -0.683143 -2.772597 0.520287) 160: 3033.75 5.713498 ( -0.376109 -0.893865 2.184730) 161: 3033.85 6.928956 ( 1.474653 -2.091590 -0.616122) 162: 3034.90 41.395359 ( -6.371160 -0.544955 0.711827) 163: 3036.75 8.629856 ( -1.790257 1.432698 -1.836359) 164: 3036.89 43.490703 ( 6.040406 1.678513 -2.046166) 165: 3037.62 46.889607 ( -2.975321 5.364081 -3.043634) 166: 3037.94 42.856643 ( 4.662919 4.576001 0.417185) 167: 3040.57 10.192689 ( 2.699095 0.591499 1.599282) 168: 3041.16 36.209252 ( -4.480948 2.084826 3.432762) 169: 3041.80 2.979905 ( -1.429707 0.892644 0.372867) 170: 3047.16 18.342068 ( 2.931485 1.809407 -2.544506) 171: 3061.58 2.742828 ( 0.936817 -0.830288 1.084355) 172: 3071.08 2.402423 ( 0.164373 -0.911524 -1.242791) 173: 3110.79 1.696901 ( 1.013996 -0.146245 0.804565) 174: 3111.41 0.550197 ( -0.671333 -0.005061 0.315409) 175: 3113.95 6.216517 ( 0.081400 -0.782251 2.366004) 176: 3114.33 11.187492 ( 1.783128 2.566720 1.191594) 177: 3117.89 7.844649 ( -0.177343 -0.056377 -2.794641) 178: 3118.87 1.172522 ( 0.148369 0.327573 1.021374) 179: 3121.02 10.859226 ( 0.171453 -3.207613 0.735558) 180: 3121.75 2.904821 ( -0.232779 1.647453 -0.369504) 181: 3121.90 2.392277 ( 0.271758 1.470995 0.393189) 182: 3124.91 0.544269 ( -0.724927 -0.135514 -0.019623) 183: 3136.41 1.659541 ( -1.268994 0.014319 0.221337) 184: 3142.99 25.996011 ( -0.514555 4.224315 -2.808275) 185: 3146.14 1.521304 ( -1.203653 -0.250771 -0.098173) 186: 3146.93 3.102109 ( 1.650937 -0.585167 -0.184648) 187: 3147.14 30.217914 ( 0.003485 -3.085424 -4.549512) 188: 3177.28 0.534805 ( 0.238497 -0.671283 -0.165236) 189: 3179.09 0.782914 ( 0.573021 -0.669465 -0.079860) 190: 3179.86 1.181848 ( -0.528209 0.198138 -0.929292) 191: 3182.71 1.923707 ( 0.320105 -0.069401 -1.347748) 192: 3183.10 0.784225 ( 0.472689 -0.168682 -0.729614) 193: 3183.18 1.422279 ( -0.658827 0.987436 0.114880) 194: 3185.43 0.862716 ( 0.696991 0.210815 0.576608) 195: 3188.02 0.618895 ( 0.123945 -0.715775 -0.301991) 196: 3191.50 0.583488 ( 0.519314 0.557595 0.053750) 197: 3754.97 413.437660 ( 10.050699 3.834198 17.254566) The first frequency considered to be a vibration is 9 The total number of vibrations considered is 189 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 427.40 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. 7.35 E(vib) ... 0.58 freq. 15.64 E(vib) ... 0.57 freq. 35.23 E(vib) ... 0.54 freq. 42.89 E(vib) ... 0.53 freq. 60.67 E(vib) ... 0.51 freq. 69.16 E(vib) ... 0.50 freq. 92.38 E(vib) ... 0.47 freq. 99.85 E(vib) ... 0.46 freq. 118.00 E(vib) ... 0.44 freq. 127.59 E(vib) ... 0.43 freq. 131.48 E(vib) ... 0.42 freq. 137.76 E(vib) ... 0.42 freq. 147.19 E(vib) ... 0.41 freq. 155.39 E(vib) ... 0.40 freq. 160.07 E(vib) ... 0.39 freq. 165.12 E(vib) ... 0.39 freq. 171.17 E(vib) ... 0.38 freq. 178.22 E(vib) ... 0.37 freq. 181.41 E(vib) ... 0.37 freq. 182.37 E(vib) ... 0.37 freq. 185.98 E(vib) ... 0.37 freq. 199.67 E(vib) ... 0.35 freq. 205.55 E(vib) ... 0.35 freq. 221.07 E(vib) ... 0.33 freq. 225.11 E(vib) ... 0.33 freq. 228.42 E(vib) ... 0.32 freq. 231.76 E(vib) ... 0.32 freq. 241.01 E(vib) ... 0.31 freq. 246.70 E(vib) ... 0.31 freq. 249.28 E(vib) ... 0.31 freq. 274.25 E(vib) ... 0.28 freq. 281.06 E(vib) ... 0.28 freq. 283.82 E(vib) ... 0.28 freq. 294.47 E(vib) ... 0.27 freq. 312.46 E(vib) ... 0.25 freq. 334.48 E(vib) ... 0.24 freq. 342.42 E(vib) ... 0.23 freq. 345.88 E(vib) ... 0.23 freq. 352.08 E(vib) ... 0.23 freq. 357.78 E(vib) ... 0.22 freq. 365.04 E(vib) ... 0.22 freq. 370.38 E(vib) ... 0.21 freq. 386.00 E(vib) ... 0.20 freq. 390.13 E(vib) ... 0.20 freq. 401.75 E(vib) ... 0.19 freq. 410.53 E(vib) ... 0.19 freq. 416.57 E(vib) ... 0.18 freq. 421.46 E(vib) ... 0.18 freq. 433.79 E(vib) ... 0.17 freq. 436.47 E(vib) ... 0.17 freq. 462.11 E(vib) ... 0.16 freq. 520.30 E(vib) ... 0.13 freq. 527.25 E(vib) ... 0.13 freq. 552.02 E(vib) ... 0.12 freq. 581.17 E(vib) ... 0.11 freq. 603.93 E(vib) ... 0.10 freq. 609.02 E(vib) ... 0.10 freq. 666.80 E(vib) ... 0.08 freq. 705.62 E(vib) ... 0.07 freq. 730.64 E(vib) ... 0.06 freq. 739.76 E(vib) ... 0.06 freq. 756.38 E(vib) ... 0.06 freq. 796.41 E(vib) ... 0.05 freq. 817.62 E(vib) ... 0.05 freq. 908.32 E(vib) ... 0.03 freq. 924.90 E(vib) ... 0.03 freq. 930.13 E(vib) ... 0.03 freq. 944.25 E(vib) ... 0.03 freq. 952.73 E(vib) ... 0.03 freq. 995.06 E(vib) ... 0.02 freq. 996.45 E(vib) ... 0.02 freq. 1006.37 E(vib) ... 0.02 freq. 1006.71 E(vib) ... 0.02 freq. 1030.73 E(vib) ... 0.02 freq. 1033.12 E(vib) ... 0.02 freq. 1051.75 E(vib) ... 0.02 freq. 1059.06 E(vib) ... 0.02 freq. 1066.43 E(vib) ... 0.02 freq. 1068.20 E(vib) ... 0.02 freq. 1068.59 E(vib) ... 0.02 freq. 1070.26 E(vib) ... 0.02 freq. 1073.44 E(vib) ... 0.02 freq. 1093.06 E(vib) ... 0.02 freq. 1096.54 E(vib) ... 0.02 freq. 1099.26 E(vib) ... 0.02 freq. 1100.04 E(vib) ... 0.02 freq. 1103.15 E(vib) ... 0.02 freq. 1107.19 E(vib) ... 0.02 freq. 1133.34 E(vib) ... 0.01 freq. 1140.85 E(vib) ... 0.01 freq. 1147.17 E(vib) ... 0.01 freq. 1147.43 E(vib) ... 0.01 freq. 1151.48 E(vib) ... 0.01 freq. 1151.82 E(vib) ... 0.01 freq. 1177.35 E(vib) ... 0.01 freq. 1178.44 E(vib) ... 0.01 freq. 1185.75 E(vib) ... 0.01 freq. 1240.62 E(vib) ... 0.01 freq. 1247.07 E(vib) ... 0.01 freq. 1268.61 E(vib) ... 0.01 freq. 1273.00 E(vib) ... 0.01 freq. 1275.86 E(vib) ... 0.01 freq. 1278.09 E(vib) ... 0.01 freq. 1288.63 E(vib) ... 0.01 freq. 1297.95 E(vib) ... 0.01 freq. 1326.41 E(vib) ... 0.01 freq. 1338.69 E(vib) ... 0.01 freq. 1340.40 E(vib) ... 0.01 freq. 1343.76 E(vib) ... 0.01 freq. 1346.96 E(vib) ... 0.01 freq. 1369.84 E(vib) ... 0.01 freq. 1370.81 E(vib) ... 0.01 freq. 1393.59 E(vib) ... 0.00 freq. 1399.93 E(vib) ... 0.00 freq. 1409.03 E(vib) ... 0.00 freq. 1409.87 E(vib) ... 0.00 freq. 1410.11 E(vib) ... 0.00 freq. 1411.71 E(vib) ... 0.00 freq. 1413.80 E(vib) ... 0.00 freq. 1414.08 E(vib) ... 0.00 freq. 1415.69 E(vib) ... 0.00 freq. 1419.07 E(vib) ... 0.00 freq. 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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 ... -2444.58952317 Eh Zero point energy ... 0.57753936 Eh 362.41 kcal/mol Thermal vibrational correction ... 0.02999579 Eh 18.82 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 -2443.97915547 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03282834 Eh 20.60 kcal/mol Non-thermal (ZPE) correction 0.57753936 Eh 362.41 kcal/mol ----------------------------------------------------------------------- Total correction 0.61036769 Eh 383.01 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2443.97915547 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2443.97821126 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: 0.007930 0.004860 0.004237 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 ... 0.00151960 Eh 0.95 kcal/mol Vibrational entropy ... 0.05399289 Eh 33.88 kcal/mol Rotational entropy ... 0.01688852 Eh 10.60 kcal/mol Translational entropy ... 0.02092846 Eh 13.13 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09332948 Eh 58.57 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2443.97821126 Eh Total entropy correction ... -0.09332948 Eh -58.57 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2444.07154074 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.51798243 Eh 325.04 kcal/mol Timings for individual modules: Sum of individual times ... 6090.535 sec (= 101.509 min) GTO integral calculation ... 2.137 sec (= 0.036 min) 0.0 % SCF iterations ... 47.640 sec (= 0.794 min) 0.8 % Analytical frequency calculation... 6040.758 sec (= 100.679 min) 99.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 41 minutes 36 seconds 968 msec