***************** * 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 = 007_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMC,OCOCF3)]++H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 1 6 | 12> Fe 0.01091790382583 0.02286559815805 0.04371997015796 newGTO "def2-TZVPP" end | 13> O -0.0201480151023 0.00834326352804 1.88663569412305 newGTO "def2-TZVP" end | 14> H 0.42249092994313 0.54635138341558 2.54450342240492 newGTO "def2-TZVP" end | 15> N 2.2208463882996 0.0133371753423 0.174550019415 newGTO "def2-TZVP" end | 16> N 0.3544649559566 2.2571253174513 -0.03249522936394 newGTO "def2-TZVP" end | 17> N -2.23936197152048 0.22853156598644 0.04037723928825 newGTO "def2-TZVP" end | 18> N -0.47689258444114 -2.12063077220111 0.23381089312902 newGTO "def2-TZVP" end | 19> O 0.02037713953766 -0.0521340228067 -1.94119029282826 newGTO "def2-TZVP" end | 20> C 2.93368884751744 0.02184185233121 -1.10475100848509 | 21> C -2.54489906261716 1.1855906057095 1.12743994791746 | 22> C -1.98300757511863 2.58983446942645 0.95538006470267 | 23> C -0.4828889932117 2.83707271597657 1.04318465172899 | 24> C 0.06570866457044 2.91193739172356 -1.3131526634501 | 25> C 2.63404713022415 -1.16095446010448 0.97187519665003 | 26> C 2.01879468775662 -2.49166680692939 0.55856660234477 | 27> C 0.59330523200861 -2.76477350382364 1.02425202155196 | 28> C -1.72982247093634 -2.04699620104285 1.01154684788913 | 29> C -2.74673405304715 -1.1297833649407 0.3682511705331 | 30> C 2.48067577522872 1.26603862475605 0.90429106761358 | 31> C 1.79766226910636 2.45465731742408 0.26263434921353 | 32> C -0.68806183872997 -2.86353705861574 -1.0096666119433 | 33> C -2.88271621720449 0.65999816351508 -1.20435701892867 | 34> H 4.02045806436148 0.13441733897032 -0.92724901269768 | 35> H 2.73675950244881 -0.90674752481697 -1.65239229376066 | 36> H 2.58774420541954 0.85055337250376 -1.73546595399085 | 37> H 0.65685904402076 2.44427572209478 -2.11030152639632 | 38> H -0.99219416091359 2.80891065178392 -1.57684239931457 | 39> H 0.31317137580302 3.98873786825237 -1.25501573820737 | 40> H -1.4239873436653 -2.35787417559584 -1.64677456266896 | 41> H 0.25009626552339 -2.93382438666668 -1.57253135638438 | 42> H -1.05625505347775 -3.88177332579743 -0.78208910178761 | 43> H -3.97923442038935 0.71521890566654 -1.06851760942569 | 44> H -2.51983728532287 1.6452917731041 -1.51657490112242 | 45> H -2.65692644787291 -0.05160800978796 -2.00537625292862 | 46> H -3.64645651526256 1.26907628454617 1.20080146425805 | 47> H -2.17701265299508 0.74783212394224 2.06349948986782 | 48> H -2.41645584419584 3.17779894127332 1.7824483990914 | 49> H -2.39356121552085 3.0576727424208 0.04714129071306 | 50> H -0.32148206572099 3.93215694941792 1.03944627493874 | 51> H -0.10013056825097 2.46468359676775 2.0022182372931 | 52> H 1.9304869689747 3.33489305556844 0.9147884924117 | 53> H 2.30086694687347 2.6960658374026 -0.68254428434027 | 54> H 3.56764848901992 1.46736828391571 0.93856756841974 | 55> H 2.15140406580966 1.1363703443855 1.94184980879627 | 56> H 3.73613521095035 -1.23905672863776 0.9156780339199 | 57> H 2.37401846722843 -0.96166333757549 2.02062024850265 | 58> H 2.64221810833366 -3.26916780406782 1.02942570716966 | 59> H 2.12688069247226 -2.65772245232962 -0.52636838678151 | 60> H 0.41210798153343 -3.85565655012477 1.01496651675787 | 61> H 0.48603117022655 -2.41888159016874 2.06092640885667 | 62> H -2.17557635019479 -3.05483601662895 1.10431652778139 | 63> H -1.47209410155495 -1.69233523379782 2.014856506459 | 64> H -3.62622600494106 -1.04992699381324 1.02985771514181 | 65> H -3.10637697100433 -1.57909463509692 -0.56663046070014 | 66> C 0.30032187551703 -0.59129140897104 -3.05901589056969 | 67> O 1.15628020242409 -1.41260778048662 -3.33212663734858 | 68> C -0.6652544804681 -0.15749521367415 -4.19035107905654 | 69> F -0.98711474400202 1.13382522704 -4.13145378186966 | 70> F -1.80525260361449 -0.86192636433563 -4.0780283877629 | 71> F -0.16381965316483 -0.40022059531688 -5.39204054963402 | 72> * | 73> | 74> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.010918 0.022866 0.043720 O -0.020148 0.008343 1.886636 H 0.422491 0.546351 2.544503 N 2.220846 0.013337 0.174550 N 0.354465 2.257125 -0.032495 N -2.239362 0.228532 0.040377 N -0.476893 -2.120631 0.233811 O 0.020377 -0.052134 -1.941190 C 2.933689 0.021842 -1.104751 C -2.544899 1.185591 1.127440 C -1.983008 2.589834 0.955380 C -0.482889 2.837073 1.043185 C 0.065709 2.911937 -1.313153 C 2.634047 -1.160954 0.971875 C 2.018795 -2.491667 0.558567 C 0.593305 -2.764774 1.024252 C -1.729822 -2.046996 1.011547 C -2.746734 -1.129783 0.368251 C 2.480676 1.266039 0.904291 C 1.797662 2.454657 0.262634 C -0.688062 -2.863537 -1.009667 C -2.882716 0.659998 -1.204357 H 4.020458 0.134417 -0.927249 H 2.736760 -0.906748 -1.652392 H 2.587744 0.850553 -1.735466 H 0.656859 2.444276 -2.110302 H -0.992194 2.808911 -1.576842 H 0.313171 3.988738 -1.255016 H -1.423987 -2.357874 -1.646775 H 0.250096 -2.933824 -1.572531 H -1.056255 -3.881773 -0.782089 H -3.979234 0.715219 -1.068518 H -2.519837 1.645292 -1.516575 H -2.656926 -0.051608 -2.005376 H -3.646457 1.269076 1.200801 H -2.177013 0.747832 2.063499 H -2.416456 3.177799 1.782448 H -2.393561 3.057673 0.047141 H -0.321482 3.932157 1.039446 H -0.100131 2.464684 2.002218 H 1.930487 3.334893 0.914788 H 2.300867 2.696066 -0.682544 H 3.567648 1.467368 0.938568 H 2.151404 1.136370 1.941850 H 3.736135 -1.239057 0.915678 H 2.374018 -0.961663 2.020620 H 2.642218 -3.269168 1.029426 H 2.126881 -2.657722 -0.526368 H 0.412108 -3.855657 1.014967 H 0.486031 -2.418882 2.060926 H -2.175576 -3.054836 1.104317 H -1.472094 -1.692335 2.014857 H -3.626226 -1.049927 1.029858 H -3.106377 -1.579095 -0.566630 C 0.300322 -0.591291 -3.059016 O 1.156280 -1.412608 -3.332127 C -0.665254 -0.157495 -4.190351 F -0.987115 1.133825 -4.131454 F -1.805253 -0.861926 -4.078028 F -0.163820 -0.400221 -5.392041 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.020632 0.043210 0.082619 1 O 8.0000 0 15.999 -0.038074 0.015766 3.565225 2 H 1.0000 0 1.008 0.798392 1.032454 4.808415 3 N 7.0000 0 14.007 4.196791 0.025204 0.329852 4 N 7.0000 0 14.007 0.669842 4.265349 -0.061407 5 N 7.0000 0 14.007 -4.231781 0.431862 0.076302 6 N 7.0000 0 14.007 -0.901196 -4.007411 0.441839 7 O 8.0000 0 15.999 0.038507 -0.098519 -3.668318 8 C 6.0000 0 12.011 5.543868 0.041275 -2.087677 9 C 6.0000 0 12.011 -4.809162 2.240442 2.130553 10 C 6.0000 0 12.011 -3.747341 4.894078 1.805407 11 C 6.0000 0 12.011 -0.912528 5.361290 1.971333 12 C 6.0000 0 12.011 0.124171 5.502764 -2.481499 13 C 6.0000 0 12.011 4.977628 -2.193886 1.836578 14 C 6.0000 0 12.011 3.814969 -4.708568 1.055538 15 C 6.0000 0 12.011 1.121184 -5.224665 1.935556 16 C 6.0000 0 12.011 -3.268891 -3.868262 1.911547 17 C 6.0000 0 12.011 -5.190575 -2.134981 0.695894 18 C 6.0000 0 12.011 4.687798 2.392466 1.708862 19 C 6.0000 0 12.011 3.397089 4.638630 0.496307 20 C 6.0000 0 12.011 -1.300248 -5.411301 -1.907993 21 C 6.0000 0 12.011 -5.447544 1.247216 -2.275905 22 H 1.0000 0 1.008 7.597565 0.254012 -1.752247 23 H 1.0000 0 1.008 5.171726 -1.713504 -3.122569 24 H 1.0000 0 1.008 4.890128 1.607313 -3.279555 25 H 1.0000 0 1.008 1.241284 4.619012 -3.987892 26 H 1.0000 0 1.008 -1.874975 5.308072 -2.979800 27 H 1.0000 0 1.008 0.591808 7.537622 -2.371636 28 H 1.0000 0 1.008 -2.690946 -4.455736 -3.111953 29 H 1.0000 0 1.008 0.472613 -5.544125 -2.971654 30 H 1.0000 0 1.008 -1.996033 -7.335488 -1.477934 31 H 1.0000 0 1.008 -7.519663 1.351568 -2.019206 32 H 1.0000 0 1.008 -4.761802 3.109151 -2.865911 33 H 1.0000 0 1.008 -5.020863 -0.097525 -3.789612 34 H 1.0000 0 1.008 -6.890804 2.398207 2.269186 35 H 1.0000 0 1.008 -4.113958 1.413198 3.899449 36 H 1.0000 0 1.008 -4.566440 6.005170 3.368339 37 H 1.0000 0 1.008 -4.523175 5.778164 0.089084 38 H 1.0000 0 1.008 -0.607513 7.430700 1.964269 39 H 1.0000 0 1.008 -0.189219 4.657577 3.783644 40 H 1.0000 0 1.008 3.648092 6.302035 1.728700 41 H 1.0000 0 1.008 4.348008 5.094826 -1.289822 42 H 1.0000 0 1.008 6.741879 2.772924 1.773636 43 H 1.0000 0 1.008 4.065564 2.147429 3.669564 44 H 1.0000 0 1.008 7.060272 -2.341478 1.730381 45 H 1.0000 0 1.008 4.486245 -1.817280 3.818419 46 H 1.0000 0 1.008 4.993069 -6.177832 1.945333 47 H 1.0000 0 1.008 4.019222 -5.022368 -0.994692 48 H 1.0000 0 1.008 0.778771 -7.286135 1.918009 49 H 1.0000 0 1.008 0.918466 -4.571024 3.894586 50 H 1.0000 0 1.008 -4.111243 -5.772803 2.086856 51 H 1.0000 0 1.008 -2.781855 -3.198050 3.807527 52 H 1.0000 0 1.008 -6.852574 -1.984074 1.946149 53 H 1.0000 0 1.008 -5.870202 -2.984056 -1.070776 54 C 6.0000 0 12.011 0.567526 -1.117379 -5.780702 55 O 8.0000 0 15.999 2.185053 -2.669442 -6.296807 56 C 6.0000 0 12.011 -1.257149 -0.297623 -7.918616 57 F 9.0000 0 18.998 -1.865377 2.142619 -7.807316 58 F 9.0000 0 18.998 -3.411433 -1.628805 -7.706357 59 F 9.0000 0 18.998 -0.309574 -0.756307 -10.189480 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.843234753134 0.00000000 0.00000000 H 2 1 0 0.958212878566 132.39429730 0.00000000 N 1 2 3 2.213818239856 87.57587806 50.35570824 N 1 2 3 2.261802340374 92.52375470 328.83884736 N 1 2 3 2.259661297974 89.16414485 235.35739433 N 1 2 3 2.206506361016 84.40390549 152.87498597 O 1 2 3 1.986349207061 177.29457185 154.95758454 C 4 1 2 1.464523069528 115.73676986 180.04686353 C 6 1 2 1.480209529777 105.26713784 40.92598608 C 10 6 1 1.522244223481 115.92844812 62.65013647 C 5 1 2 1.481414131103 106.04502481 320.85385054 C 5 1 2 1.467052320781 116.13126942 197.87925484 C 4 1 2 1.478317671023 108.31910189 56.20900891 C 14 4 1 1.523205472706 115.76707665 49.77372929 C 7 1 2 1.478188216209 108.01884004 301.58568221 C 7 1 2 1.476525843278 100.63382849 57.70803463 C 6 1 2 1.486589114545 104.85617395 283.75067434 C 4 1 2 1.472852412532 101.63767219 299.18429701 C 5 1 2 1.486249926441 105.78852849 78.41199016 C 7 1 2 1.463809588018 116.85490539 177.35317930 C 6 1 2 1.466093954630 117.71293137 163.92274257 H 9 4 1 1.106908997786 109.77927479 173.48149142 H 9 4 1 1.095887939362 110.12902278 294.79559731 H 9 4 1 1.097379524844 110.67086493 53.17184339 H 13 5 1 1.097092757273 109.75269697 303.27562445 H 13 5 1 1.095127925911 110.99815286 62.31905973 H 13 5 1 1.106398193138 110.15198879 182.73566065 H 21 7 1 1.096899193616 110.86857428 307.75866176 H 21 7 1 1.096310931075 110.19563068 67.00560330 H 21 7 1 1.106418936172 109.89787510 187.57889045 H 22 6 1 1.106279280044 110.20561612 179.79947547 H 22 6 1 1.095428967237 111.18164003 300.23242829 H 22 6 1 1.094986839672 109.83660373 59.61461851 H 10 6 1 1.107149760479 107.62523868 183.34865542 H 10 6 1 1.096895785761 107.42435314 299.29889929 H 11 10 6 1.103458948882 105.17813034 173.03642919 H 11 10 6 1.101056134765 110.33839389 61.21408587 H 12 5 1 1.106921700047 107.60316068 179.11435357 H 12 5 1 1.097689886181 107.72753634 64.38492990 H 20 5 1 1.103522714806 109.89171002 219.94330096 H 20 5 1 1.097659177783 107.66170390 104.74360823 H 19 4 1 1.105991948746 110.09391316 187.07502432 H 19 4 1 1.096248996790 108.38160364 70.71298531 H 14 4 1 1.106280354670 107.88636531 172.27003701 H 14 4 1 1.098725644046 107.73297537 287.79589756 H 15 14 4 1.102212710175 105.77613010 163.42601577 H 15 14 4 1.102878503016 111.03138392 50.06444629 H 16 7 1 1.105868204121 107.86308638 186.71875247 H 16 7 1 1.098108703889 107.26745326 71.05080213 H 17 7 1 1.105913119672 109.92343220 173.88674904 H 17 7 1 1.094914875710 107.40220674 291.44959239 H 18 6 1 1.103452016775 109.76378214 141.58519744 H 18 6 1 1.097828452147 107.33434624 256.59842084 C 8 1 2 1.272239682302 153.51364872 316.21384795 O 55 8 1 1.217298122699 129.62663752 337.70333269 C 55 8 1 1.549334097927 112.69288584 154.32679860 F 57 55 8 1.332130399572 112.93614352 39.75884614 F 57 55 8 1.344780782797 108.70287949 280.65932284 F 57 55 8 1.324541460515 112.03900061 162.00352698 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.483208883949 0.00000000 0.00000000 H 2 1 0 1.810759918487 132.39429730 0.00000000 N 1 2 3 4.183510183607 87.57587806 50.35570824 N 1 2 3 4.274186992369 92.52375470 328.83884736 N 1 2 3 4.270141008592 89.16414485 235.35739433 N 1 2 3 4.169692735075 84.40390549 152.87498597 O 1 2 3 3.753656007678 177.29457185 154.95758454 C 4 1 2 2.767547518218 115.73676986 180.04686353 C 6 1 2 2.797190632100 105.26713784 40.92598608 C 10 6 1 2.876624691323 115.92844812 62.65013647 C 5 1 2 2.799466998706 106.04502481 320.85385054 C 5 1 2 2.772327110409 116.13126942 197.87925484 C 4 1 2 2.793615537171 108.31910189 56.20900891 C 14 4 1 2.878441189104 115.76707665 49.77372929 C 7 1 2 2.793370903024 108.01884004 301.58568221 C 7 1 2 2.790229473453 100.63382849 57.70803463 C 6 1 2 2.809246300158 104.85617395 283.75067434 C 4 1 2 2.783287695371 101.63767219 299.18429701 C 5 1 2 2.808605327535 105.78852849 78.41199016 C 7 1 2 2.766199233561 116.85490539 177.35317930 C 6 1 2 2.770516060847 117.71293137 163.92274257 H 9 4 1 2.091754860989 109.77927479 173.48149142 H 9 4 1 2.070928078862 110.12902278 294.79559731 H 9 4 1 2.073746766928 110.67086493 53.17184339 H 13 5 1 2.073204854754 109.75269697 303.27562445 H 13 5 1 2.069491861581 110.99815286 62.31905973 H 13 5 1 2.090789580097 110.15198879 182.73566065 H 21 7 1 2.072839072454 110.86857428 307.75866176 H 21 7 1 2.071727417357 110.19563068 67.00560330 H 21 7 1 2.090828778749 109.89787510 187.57889045 H 22 6 1 2.090564866914 110.20561612 179.79947547 H 22 6 1 2.070060747242 111.18164003 300.23242829 H 22 6 1 2.069225247229 109.83660373 59.61461851 H 10 6 1 2.092209836542 107.62523868 183.34865542 H 10 6 1 2.072832632541 107.42435314 299.29889929 H 11 10 6 2.085235213412 105.17813034 173.03642919 H 11 10 6 2.080694552780 110.33839389 61.21408587 H 12 5 1 2.091778864783 107.60316068 179.11435357 H 12 5 1 2.074333264857 107.72753634 64.38492990 H 20 5 1 2.085355713544 109.89171002 219.94330096 H 20 5 1 2.074275234395 107.66170390 104.74360823 H 19 4 1 2.090021889452 110.09391316 187.07502432 H 19 4 1 2.071610378519 108.38160364 70.71298531 H 14 4 1 2.090566897663 107.88636531 172.27003701 H 14 4 1 2.076290563563 107.73297537 287.79589756 H 15 14 4 2.082880163558 105.77613010 163.42601577 H 15 14 4 2.084138329690 111.03138392 50.06444629 H 16 7 1 2.089788046000 107.86308638 186.71875247 H 16 7 1 2.075124715625 107.26745326 71.05080213 H 17 7 1 2.089872924090 109.92343220 173.88674904 H 17 7 1 2.069089255048 107.40220674 291.44959239 H 18 6 1 2.085222113628 109.76378214 141.58519744 H 18 6 1 2.074595116584 107.33434624 256.59842084 C 8 1 2 2.404184576258 153.51364872 316.21384795 O 55 8 1 2.300360075238 129.62663752 337.70333269 C 55 8 1 2.927817135028 112.69288584 154.32679860 F 57 55 8 2.517361629862 112.93614352 39.75884614 F 57 55 8 2.541267389646 108.70287949 280.65932284 F 57 55 8 2.503020613397 112.03900061 162.00352698 --------------------- BASIS SET INFORMATION --------------------- There are 8 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Group 7 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 8 Type F : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54C basis set group => 5 Atom 55O basis set group => 7 Atom 56C basis set group => 5 Atom 57F basis set group => 8 Atom 58F basis set group => 8 Atom 59F basis set group => 8 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 6 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} Group 6 Type F : 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 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 Atom 54C basis set group => 5 Atom 55O basis set group => 2 Atom 56C basis set group => 5 Atom 57F basis set group => 6 Atom 58F basis set group => 6 Atom 59F basis set group => 6 ************************************************************ * 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 ... 533 # of primitive gaussian functions ... 1003 # of contracted shells ... 272 # of contracted basis functions ... 600 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 923 # of primitive gaussian functions ... 2455 # of contracted shells ... 578 # of contracted aux-basis functions ... 1726 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.88 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 ( 0.006 sec) 30785 of 37128 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.005 sec) Storage of shell pair data ... done ( 0.009 sec) Shell pair data done in ( 0.020 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.378 sec ( 0.023 min) One electron matrix time ... 0.417 sec ( 0.007 min) = 30.3% Schwartz matrix evaluation time ... 0.495 sec ( 0.008 min) = 36.0% Two index repulsion integral time ... 0.109 sec ( 0.002 min) = 7.9% Cholesky decomposition of V ... 0.301 sec ( 0.005 min) = 21.8% 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 .... 1726 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 007_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 6 Number of Electrons NEL .... 233 Basis Dimension Dim .... 600 Nuclear Repulsion ENuc .... 3945.2774286994 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 ... 1.997e-04 Time for diagonalization ... 0.562 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.066 sec Total time needed ... 0.630 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) ... 72786 ( 0.0 sec) # of grid points (after weights+screening) ... 62368 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 62368 Total number of batches ... 1008 Average number of points per batch ... 61 Average number of grid points per atom ... 1039 Average number of shells per batch ... 190.45 (70.02%) Average number of basis functions per batch ... 424.83 (70.80%) Average number of large shells per batch ... 135.06 (70.92%) Average number of large basis fcns per batch ... 291.59 (68.64%) Maximum spatial batch extension ... 10.24, 11.01, 15.44 au Average spatial batch extension ... 0.11, 0.11, 0.12 au Time for grid setup = 0.444 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.3 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 234.013174889 EX = -198.981707862 EC = -8.392692780 EX+EC = -207.374400642 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.2 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) ... 26650 ( 0.0 sec) # of grid points (after weights+screening) ... 23056 ( 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 ... 23056 Total number of batches ... 394 Average number of points per batch ... 58 Average number of grid points per atom ... 384 Average number of shells per batch ... 195.46 (71.86%) Average number of basis functions per batch ... 441.23 (73.54%) Average number of large shells per batch ... 139.69 (71.47%) Average number of large basis fcns per batch ... 305.15 (69.16%) Maximum spatial batch extension ... 8.72, 7.56, 15.07 au Average spatial batch extension ... 0.15, 0.13, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 34046 ( 0.0 sec) # of grid points (after weights+screening) ... 29368 ( 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 ... 29368 Total number of batches ... 488 Average number of points per batch ... 60 Average number of grid points per atom ... 489 Average number of shells per batch ... 195.03 (71.70%) Average number of basis functions per batch ... 438.34 (73.06%) Average number of large shells per batch ... 138.78 (71.16%) Average number of large basis fcns per batch ... 301.34 (68.75%) Maximum spatial batch extension ... 8.72, 8.50, 16.60 au Average spatial batch extension ... 0.14, 0.14, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 62626 ( 0.0 sec) # of grid points (after weights+screening) ... 53795 ( 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 ... 53795 Total number of batches ... 875 Average number of points per batch ... 61 Average number of grid points per atom ... 897 Average number of shells per batch ... 192.84 (70.90%) Average number of basis functions per batch ... 431.34 (71.89%) Average number of large shells per batch ... 138.16 (71.65%) Average number of large basis fcns per batch ... 300.38 (69.64%) Maximum spatial batch extension ... 9.95, 8.78, 15.80 au Average spatial batch extension ... 0.12, 0.12, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.305 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.) Radius for F used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1498 GEPOL Volume ... 3038.6025 GEPOL Surface-area ... 1211.3157 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.4s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2633.3733752239 0.000000000000 0.03936224 0.00027031 0.1999786 0.107896510 1 -2633.6898233818 -0.316448157866 0.04408285 0.00035441 0.1408009 0.079334255 2 -2633.9028262468 -0.213002865028 0.03530694 0.00042449 0.0795446 0.045397731 3 -2633.9891390975 -0.086312850670 0.03612383 0.00041679 0.0496368 0.021501843 4 -2634.0046084032 -0.015469305717 0.03769346 0.00024592 0.0181950 0.011971776 5 -2634.0175301117 -0.012921708554 0.03050228 0.00016832 0.0205030 0.008979370 6 -2634.0258638591 -0.008333747387 0.01702032 0.00019172 0.0107456 0.006352065 7 -2634.0350493034 -0.009185444234 0.01391280 0.00010249 0.0178467 0.006348094 8 -2634.0367510237 -0.001701720313 0.00841921 0.00008124 0.0093674 0.004948413 9 -2634.0383497003 -0.001598676582 0.00673980 0.00004491 0.0056674 0.002569321 10 -2634.0388000227 -0.000450322445 0.00275883 0.00002488 0.0023519 0.001316104 11 -2634.0389428928 -0.000142870087 0.00168591 0.00001221 0.0012030 0.000703875 12 -2634.0389734462 -0.000030553443 0.00063959 0.00000665 0.0011239 0.000577359 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 13 -2634.03899629 -0.0000228424 0.000165 0.000165 0.000274 0.000005 *** Restarting incremental Fock matrix formation *** 14 -2634.03900998 -0.0000136887 0.000622 0.003298 0.001046 0.000007 15 -2634.03898814 0.0000218391 0.002108 0.002741 0.001079 0.000005 16 -2634.03901231 -0.0000241737 0.000307 0.001092 0.000512 0.000005 17 -2634.03900589 0.0000064198 0.000474 0.000654 0.000285 0.000003 18 -2634.03901383 -0.0000079367 0.000060 0.000147 0.000102 0.000001 19 -2634.03901364 0.0000001912 0.000110 0.000113 0.000070 0.000001 20 -2634.03901390 -0.0000002640 0.000018 0.000044 0.000028 0.000000 21 -2634.03901394 -0.0000000388 0.000023 0.000031 0.000015 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 22 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 283334 ( 0.0 sec) # of grid points (after weights+screening) ... 235946 ( 0.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.7 sec Reduced shell lists constructed in 1.1 sec Total number of grid points ... 235946 Total number of batches ... 3716 Average number of points per batch ... 63 Average number of grid points per atom ... 3932 Average number of shells per batch ... 180.64 (66.41%) Average number of basis functions per batch ... 398.18 (66.36%) Average number of large shells per batch ... 125.33 (69.38%) Average number of large basis fcns per batch ... 266.06 (66.82%) Maximum spatial batch extension ... 9.79, 10.10, 12.01 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 1.7 sec Final integration ... done ( 1.7 sec) Change in XC energy ... 0.002033428 Integrated number of electrons ... 233.000599089 Previous integrated no of electrons ... 233.014811005 Old exchange energy = -26.713002643 Eh New exchange energy = -26.711977216 Eh Exchange energy change after final integration = 0.001025427 Eh Total energy after final integration = -2634.035955026 Eh Final COS-X integration done in = 13.913 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2634.03595503 Eh -71675.76226 eV Components: Nuclear Repulsion : 3945.27742870 Eh 107356.45673 eV Electronic Energy : -6579.31338372 Eh -179032.21899 eV One Electron Energy: -11455.94009130 Eh -311731.97803 eV Two Electron Energy: 4876.62670758 Eh 132699.75904 eV CPCM Dielectric : -0.08232496 Eh -2.24018 eV Virial components: Potential Energy : -5257.83561218 Eh -143072.98070 eV Kinetic Energy : 2623.79965716 Eh 71397.21844 eV Virial Ratio : 2.00390133 DFT components: N(Alpha) : 119.000288691645 electrons N(Beta) : 114.000310396950 electrons N(Total) : 233.000599088594 electrons E(X) : -200.397592973419 Eh E(C) : -9.757769290096 Eh E(XC) : -210.155362263515 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.02869878 Charge-correction : 0.00255630 Eh 0.06956 eV Free-energy (cav+disp) : 0.00576142 Eh 0.15678 eV Corrected G(solv) : -2634.02763731 Eh -71675.53593 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 5.9403e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8866e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5504e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.2353e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 6.6733e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (007_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (007_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (007_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.757471 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.007471 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.477800 -6951.9044 1 1.0000 -29.978056 -815.7444 2 1.0000 -25.878367 -704.1862 3 1.0000 -25.877194 -704.1542 4 1.0000 -25.874390 -704.0779 5 1.0000 -24.516429 -667.1260 6 1.0000 -24.515594 -667.1032 7 1.0000 -24.514457 -667.0723 8 1.0000 -18.951546 -515.6978 9 1.0000 -18.941343 -515.4201 10 1.0000 -18.923398 -514.9318 11 1.0000 -14.215491 -386.8232 12 1.0000 -14.214907 -386.8073 13 1.0000 -14.214201 -386.7881 14 1.0000 -14.212703 -386.7473 15 1.0000 -10.286793 -279.9179 16 1.0000 -10.178196 -276.9628 17 1.0000 -10.086155 -274.4582 18 1.0000 -10.085928 -274.4521 19 1.0000 -10.083403 -274.3834 20 1.0000 -10.083360 -274.3822 21 1.0000 -10.081212 -274.3237 22 1.0000 -10.079377 -274.2738 23 1.0000 -10.079031 -274.2644 24 1.0000 -10.077541 -274.2238 25 1.0000 -10.070078 -274.0208 26 1.0000 -10.069607 -274.0079 27 1.0000 -10.068463 -273.9768 28 1.0000 -10.066542 -273.9245 29 1.0000 -10.053144 -273.5600 30 1.0000 -10.052760 -273.5495 31 1.0000 -3.573590 -97.2423 32 1.0000 -2.367703 -64.4285 33 1.0000 -2.365214 -64.3608 34 1.0000 -2.361751 -64.2665 35 1.0000 -1.275361 -34.7043 36 1.0000 -1.181777 -32.1578 37 1.0000 -1.179667 -32.1004 38 1.0000 -1.048990 -28.5445 39 1.0000 -0.968245 -26.3473 40 1.0000 -0.949601 -25.8400 41 1.0000 -0.939372 -25.5616 42 1.0000 -0.930312 -25.3151 43 1.0000 -0.926721 -25.2174 44 1.0000 -0.920463 -25.0471 45 1.0000 -0.776935 -21.1415 46 1.0000 -0.758587 -20.6422 47 1.0000 -0.742374 -20.2010 48 1.0000 -0.725289 -19.7361 49 1.0000 -0.704887 -19.1810 50 1.0000 -0.693051 -18.8589 51 1.0000 -0.687033 -18.6951 52 1.0000 -0.675829 -18.3902 53 1.0000 -0.653115 -17.7722 54 1.0000 -0.648933 -17.6584 55 1.0000 -0.617165 -16.7939 56 1.0000 -0.604849 -16.4588 57 1.0000 -0.594372 -16.1737 58 1.0000 -0.583165 -15.8687 59 1.0000 -0.581552 -15.8248 60 1.0000 -0.568144 -15.4600 61 1.0000 -0.567138 -15.4326 62 1.0000 -0.550372 -14.9764 63 1.0000 -0.539103 -14.6697 64 1.0000 -0.511231 -13.9113 65 1.0000 -0.507441 -13.8082 66 1.0000 -0.504734 -13.7345 67 1.0000 -0.494739 -13.4625 68 1.0000 -0.489997 -13.3335 69 1.0000 -0.486155 -13.2289 70 1.0000 -0.478254 -13.0140 71 1.0000 -0.474455 -12.9106 72 1.0000 -0.469486 -12.7754 73 1.0000 -0.464214 -12.6319 74 1.0000 -0.460628 -12.5343 75 1.0000 -0.456550 -12.4234 76 1.0000 -0.455812 -12.4033 77 1.0000 -0.447902 -12.1880 78 1.0000 -0.440547 -11.9879 79 1.0000 -0.438483 -11.9317 80 1.0000 -0.433975 -11.8091 81 1.0000 -0.429868 -11.6973 82 1.0000 -0.422253 -11.4901 83 1.0000 -0.417695 -11.3661 84 1.0000 -0.416411 -11.3311 85 1.0000 -0.412913 -11.2359 86 1.0000 -0.409294 -11.1375 87 1.0000 -0.407851 -11.0982 88 1.0000 -0.403353 -10.9758 89 1.0000 -0.401350 -10.9213 90 1.0000 -0.400060 -10.8862 91 1.0000 -0.398349 -10.8396 92 1.0000 -0.395517 -10.7626 93 1.0000 -0.393256 -10.7010 94 1.0000 -0.388090 -10.5605 95 1.0000 -0.379333 -10.3222 96 1.0000 -0.374825 -10.1995 97 1.0000 -0.371495 -10.1089 98 1.0000 -0.370214 -10.0740 99 1.0000 -0.367965 -10.0128 100 1.0000 -0.361872 -9.8470 101 1.0000 -0.361443 -9.8354 102 1.0000 -0.356661 -9.7052 103 1.0000 -0.350637 -9.5413 104 1.0000 -0.346414 -9.4264 105 1.0000 -0.340282 -9.2595 106 1.0000 -0.335124 -9.1192 107 1.0000 -0.333063 -9.0631 108 1.0000 -0.331246 -9.0137 109 1.0000 -0.324285 -8.8242 110 1.0000 -0.308141 -8.3849 111 1.0000 -0.300837 -8.1862 112 1.0000 -0.295290 -8.0352 113 1.0000 -0.282241 -7.6802 114 1.0000 -0.271881 -7.3982 115 1.0000 -0.268378 -7.3029 116 1.0000 -0.265364 -7.2209 117 1.0000 -0.230763 -6.2794 118 1.0000 -0.226809 -6.1718 119 0.0000 -0.025048 -0.6816 120 0.0000 0.023365 0.6358 121 0.0000 0.040195 1.0938 122 0.0000 0.045206 1.2301 123 0.0000 0.047342 1.2882 124 0.0000 0.062505 1.7008 125 0.0000 0.068248 1.8571 126 0.0000 0.073285 1.9942 127 0.0000 0.075008 2.0411 128 0.0000 0.078052 2.1239 129 0.0000 0.080871 2.2006 130 0.0000 0.083962 2.2847 131 0.0000 0.090000 2.4490 132 0.0000 0.093496 2.5442 133 0.0000 0.099952 2.7198 134 0.0000 0.101915 2.7732 135 0.0000 0.103723 2.8224 136 0.0000 0.106229 2.8906 137 0.0000 0.113485 3.0881 138 0.0000 0.115357 3.1390 139 0.0000 0.121477 3.3056 140 0.0000 0.126432 3.4404 141 0.0000 0.130387 3.5480 142 0.0000 0.131194 3.5700 143 0.0000 0.133290 3.6270 144 0.0000 0.135326 3.6824 145 0.0000 0.136665 3.7188 146 0.0000 0.139826 3.8049 147 0.0000 0.143678 3.9097 148 0.0000 0.146987 3.9997 149 0.0000 0.152148 4.1402 150 0.0000 0.154100 4.1933 151 0.0000 0.154249 4.1973 152 0.0000 0.157989 4.2991 153 0.0000 0.167373 4.5545 154 0.0000 0.171168 4.6577 155 0.0000 0.178504 4.8573 156 0.0000 0.184426 5.0185 157 0.0000 0.187836 5.1113 158 0.0000 0.188840 5.1386 159 0.0000 0.196754 5.3539 160 0.0000 0.197365 5.3706 161 0.0000 0.201129 5.4730 162 0.0000 0.204154 5.5553 163 0.0000 0.207787 5.6542 164 0.0000 0.211951 5.7675 165 0.0000 0.213648 5.8136 166 0.0000 0.219540 5.9740 167 0.0000 0.221009 6.0139 168 0.0000 0.223314 6.0767 169 0.0000 0.228809 6.2262 170 0.0000 0.231961 6.3120 171 0.0000 0.242166 6.5897 172 0.0000 0.245319 6.6755 173 0.0000 0.247140 6.7250 174 0.0000 0.261984 7.1290 175 0.0000 0.268938 7.3182 176 0.0000 0.272110 7.4045 177 0.0000 0.284128 7.7315 178 0.0000 0.291885 7.9426 179 0.0000 0.296528 8.0689 180 0.0000 0.303616 8.2618 181 0.0000 0.328844 8.9483 182 0.0000 0.330974 9.0063 183 0.0000 0.346819 9.4374 184 0.0000 0.364215 9.9108 185 0.0000 0.371699 10.1145 186 0.0000 0.379664 10.3312 187 0.0000 0.392307 10.6752 188 0.0000 0.400882 10.9086 189 0.0000 0.402404 10.9500 190 0.0000 0.404358 11.0031 191 0.0000 0.415485 11.3059 192 0.0000 0.416994 11.3470 193 0.0000 0.425097 11.5675 194 0.0000 0.435433 11.8487 195 0.0000 0.441410 12.0114 196 0.0000 0.442573 12.0430 197 0.0000 0.451287 12.2801 198 0.0000 0.455225 12.3873 199 0.0000 0.457366 12.4456 200 0.0000 0.474384 12.9087 201 0.0000 0.475201 12.9309 202 0.0000 0.477966 13.0061 203 0.0000 0.482511 13.1298 204 0.0000 0.486732 13.2446 205 0.0000 0.497252 13.5309 206 0.0000 0.499896 13.6029 207 0.0000 0.508892 13.8477 208 0.0000 0.514738 14.0067 209 0.0000 0.524792 14.2803 210 0.0000 0.529376 14.4050 211 0.0000 0.532157 14.4807 212 0.0000 0.540434 14.7060 213 0.0000 0.544898 14.8274 214 0.0000 0.549543 14.9538 215 0.0000 0.555436 15.1142 216 0.0000 0.561087 15.2679 217 0.0000 0.567038 15.4299 218 0.0000 0.574909 15.6441 219 0.0000 0.578324 15.7370 220 0.0000 0.581346 15.8192 221 0.0000 0.588035 16.0013 222 0.0000 0.595838 16.2136 223 0.0000 0.600780 16.3481 224 0.0000 0.604995 16.4628 225 0.0000 0.610340 16.6082 226 0.0000 0.613076 16.6826 227 0.0000 0.617445 16.8015 228 0.0000 0.619147 16.8479 229 0.0000 0.626114 17.0374 230 0.0000 0.626981 17.0610 231 0.0000 0.630721 17.1628 232 0.0000 0.634330 17.2610 233 0.0000 0.638782 17.3821 234 0.0000 0.644937 17.5496 235 0.0000 0.645383 17.5618 236 0.0000 0.649690 17.6790 237 0.0000 0.655800 17.8452 238 0.0000 0.656632 17.8679 239 0.0000 0.658533 17.9196 240 0.0000 0.660729 17.9793 241 0.0000 0.661418 17.9981 242 0.0000 0.664632 18.0855 243 0.0000 0.670345 18.2410 244 0.0000 0.672835 18.3088 245 0.0000 0.674681 18.3590 246 0.0000 0.675884 18.3917 247 0.0000 0.683509 18.5992 248 0.0000 0.691327 18.8120 249 0.0000 0.696465 18.9518 250 0.0000 0.698851 19.0167 251 0.0000 0.701742 19.0954 252 0.0000 0.704522 19.1710 253 0.0000 0.710450 19.3323 254 0.0000 0.712643 19.3920 255 0.0000 0.714493 19.4424 256 0.0000 0.716646 19.5009 257 0.0000 0.719013 19.5653 258 0.0000 0.727346 19.7921 259 0.0000 0.730371 19.8744 260 0.0000 0.743872 20.2418 261 0.0000 0.747697 20.3459 262 0.0000 0.751922 20.4608 263 0.0000 0.760037 20.6817 264 0.0000 0.766327 20.8528 265 0.0000 0.769517 20.9396 266 0.0000 0.775314 21.0974 267 0.0000 0.777722 21.1629 268 0.0000 0.788232 21.4489 269 0.0000 0.801502 21.8100 270 0.0000 0.808331 21.9958 271 0.0000 0.808865 22.0103 272 0.0000 0.813285 22.1306 273 0.0000 0.824390 22.4328 274 0.0000 0.836702 22.7678 275 0.0000 0.844851 22.9896 276 0.0000 0.848186 23.0803 277 0.0000 0.851622 23.1738 278 0.0000 0.864445 23.5227 279 0.0000 0.874515 23.7968 280 0.0000 0.889782 24.2122 281 0.0000 0.900854 24.5135 282 0.0000 0.920486 25.0477 283 0.0000 0.928012 25.2525 284 0.0000 0.937280 25.5047 285 0.0000 0.954191 25.9649 286 0.0000 0.961516 26.1642 287 0.0000 0.975684 26.5497 288 0.0000 0.983157 26.7531 289 0.0000 0.987538 26.8723 290 0.0000 0.992659 27.0116 291 0.0000 1.010964 27.5097 292 0.0000 1.016113 27.6499 293 0.0000 1.024287 27.8723 294 0.0000 1.033595 28.1255 295 0.0000 1.040255 28.3068 296 0.0000 1.049333 28.5538 297 0.0000 1.055060 28.7096 298 0.0000 1.062212 28.9043 299 0.0000 1.064119 28.9562 300 0.0000 1.085707 29.5436 301 0.0000 1.090117 29.6636 302 0.0000 1.102542 30.0017 303 0.0000 1.111857 30.2552 304 0.0000 1.127366 30.6772 305 0.0000 1.134855 30.8810 306 0.0000 1.143109 31.1056 307 0.0000 1.151267 31.3276 308 0.0000 1.153116 31.3779 309 0.0000 1.162811 31.6417 310 0.0000 1.176158 32.0049 311 0.0000 1.182008 32.1641 312 0.0000 1.203478 32.7483 313 0.0000 1.213820 33.0297 314 0.0000 1.224443 33.3188 315 0.0000 1.233071 33.5536 316 0.0000 1.247759 33.9532 317 0.0000 1.264464 34.4078 318 0.0000 1.269879 34.5552 319 0.0000 1.274659 34.6852 320 0.0000 1.286971 35.0203 321 0.0000 1.298165 35.3249 322 0.0000 1.305158 35.5152 323 0.0000 1.313127 35.7320 324 0.0000 1.327209 36.1152 325 0.0000 1.334769 36.3209 326 0.0000 1.336803 36.3763 327 0.0000 1.359613 36.9970 328 0.0000 1.366807 37.1927 329 0.0000 1.392528 37.8926 330 0.0000 1.407214 38.2922 331 0.0000 1.420082 38.6424 332 0.0000 1.432032 38.9676 333 0.0000 1.438713 39.1494 334 0.0000 1.446184 39.3527 335 0.0000 1.468332 39.9553 336 0.0000 1.473583 40.0982 337 0.0000 1.486690 40.4549 338 0.0000 1.493954 40.6526 339 0.0000 1.509142 41.0658 340 0.0000 1.515619 41.2421 341 0.0000 1.534118 41.7455 342 0.0000 1.542668 41.9781 343 0.0000 1.572458 42.7887 344 0.0000 1.574631 42.8479 345 0.0000 1.582652 43.0662 346 0.0000 1.593291 43.3556 347 0.0000 1.597896 43.4810 348 0.0000 1.611458 43.8500 349 0.0000 1.617428 44.0125 350 0.0000 1.632021 44.4095 351 0.0000 1.638684 44.5909 352 0.0000 1.646740 44.8101 353 0.0000 1.648753 44.8649 354 0.0000 1.656855 45.0853 355 0.0000 1.671352 45.4798 356 0.0000 1.680658 45.7330 357 0.0000 1.695831 46.1459 358 0.0000 1.700707 46.2786 359 0.0000 1.712714 46.6053 360 0.0000 1.736290 47.2469 361 0.0000 1.750772 47.6409 362 0.0000 1.763391 47.9843 363 0.0000 1.772553 48.2336 364 0.0000 1.780891 48.4605 365 0.0000 1.792622 48.7797 366 0.0000 1.800103 48.9833 367 0.0000 1.811282 49.2875 368 0.0000 1.823208 49.6120 369 0.0000 1.825583 49.6766 370 0.0000 1.837712 50.0067 371 0.0000 1.847828 50.2820 372 0.0000 1.852666 50.4136 373 0.0000 1.859264 50.5931 374 0.0000 1.862242 50.6742 375 0.0000 1.875551 51.0363 376 0.0000 1.883000 51.2390 377 0.0000 1.903949 51.8091 378 0.0000 1.906492 51.8783 379 0.0000 1.923517 52.3416 380 0.0000 1.925829 52.4045 381 0.0000 1.934309 52.6352 382 0.0000 1.940970 52.8165 383 0.0000 1.941841 52.8402 384 0.0000 1.956691 53.2443 385 0.0000 1.970977 53.6330 386 0.0000 1.973307 53.6964 387 0.0000 1.981948 53.9315 388 0.0000 1.988359 54.1060 389 0.0000 2.006469 54.5988 390 0.0000 2.012242 54.7559 391 0.0000 2.022210 55.0271 392 0.0000 2.029889 55.2361 393 0.0000 2.043179 55.5977 394 0.0000 2.053372 55.8751 395 0.0000 2.060742 56.0756 396 0.0000 2.062245 56.1165 397 0.0000 2.070239 56.3341 398 0.0000 2.075448 56.4758 399 0.0000 2.088360 56.8272 400 0.0000 2.098473 57.1024 401 0.0000 2.099784 57.1380 402 0.0000 2.107113 57.3375 403 0.0000 2.117296 57.6146 404 0.0000 2.127654 57.8964 405 0.0000 2.131477 58.0004 406 0.0000 2.150221 58.5105 407 0.0000 2.154625 58.6303 408 0.0000 2.161087 58.8062 409 0.0000 2.171680 59.0944 410 0.0000 2.174954 59.1835 411 0.0000 2.185065 59.4587 412 0.0000 2.193866 59.6981 413 0.0000 2.198124 59.8140 414 0.0000 2.205333 60.0101 415 0.0000 2.213879 60.2427 416 0.0000 2.220473 60.4221 417 0.0000 2.226929 60.5978 418 0.0000 2.234088 60.7926 419 0.0000 2.240158 60.9578 420 0.0000 2.271263 61.8042 421 0.0000 2.279135 62.0184 422 0.0000 2.282195 62.1017 423 0.0000 2.283923 62.1487 424 0.0000 2.298603 62.5482 425 0.0000 2.306424 62.7610 426 0.0000 2.310736 62.8783 427 0.0000 2.326076 63.2957 428 0.0000 2.334229 63.5176 429 0.0000 2.338260 63.6273 430 0.0000 2.351644 63.9915 431 0.0000 2.361602 64.2624 432 0.0000 2.370342 64.5003 433 0.0000 2.381060 64.7919 434 0.0000 2.391958 65.0885 435 0.0000 2.410978 65.6060 436 0.0000 2.416528 65.7571 437 0.0000 2.428722 66.0889 438 0.0000 2.435233 66.2661 439 0.0000 2.444143 66.5085 440 0.0000 2.456347 66.8406 441 0.0000 2.474296 67.3290 442 0.0000 2.491137 67.7873 443 0.0000 2.494241 67.8718 444 0.0000 2.532661 68.9172 445 0.0000 2.563744 69.7630 446 0.0000 2.575053 70.0707 447 0.0000 2.586021 70.3692 448 0.0000 2.607083 70.9423 449 0.0000 2.626486 71.4703 450 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0.0000 2.614311 71.1390 448 0.0000 2.618747 71.2597 449 0.0000 2.639443 71.8229 450 0.0000 2.647291 72.0365 451 0.0000 2.655742 72.2664 452 0.0000 2.671125 72.6850 453 0.0000 2.683514 73.0221 454 0.0000 2.685972 73.0890 455 0.0000 2.713481 73.8376 456 0.0000 2.731308 74.3227 457 0.0000 2.768488 75.3344 458 0.0000 2.792407 75.9852 459 0.0000 2.823801 76.8395 460 0.0000 2.841011 77.3078 461 0.0000 2.863717 77.9257 462 0.0000 2.876977 78.2865 463 0.0000 2.885636 78.5221 464 0.0000 2.913573 79.2824 465 0.0000 2.924471 79.5789 466 0.0000 2.930421 79.7408 467 0.0000 2.938904 79.9716 468 0.0000 2.951387 80.3113 469 0.0000 2.961398 80.5837 470 0.0000 2.969530 80.8050 471 0.0000 2.980469 81.1027 472 0.0000 2.982789 81.1658 473 0.0000 2.999545 81.6218 474 0.0000 3.004187 81.7481 475 0.0000 3.022681 82.2513 476 0.0000 3.027785 82.3902 477 0.0000 3.040328 82.7315 478 0.0000 3.048479 82.9533 479 0.0000 3.080922 83.8362 480 0.0000 3.089775 84.0771 481 0.0000 3.098749 84.3213 482 0.0000 3.123188 84.9863 483 0.0000 3.146765 85.6278 484 0.0000 3.157529 85.9207 485 0.0000 3.196227 86.9738 486 0.0000 3.236472 88.0689 487 0.0000 3.276011 89.1448 488 0.0000 3.328587 90.5755 489 0.0000 3.384314 92.0919 490 0.0000 3.470969 94.4499 491 0.0000 3.497053 95.1596 492 0.0000 3.544256 96.4441 493 0.0000 3.583147 97.5024 494 0.0000 3.610253 98.2400 495 0.0000 3.628870 98.7466 496 0.0000 3.696851 100.5964 497 0.0000 3.727706 101.4360 498 0.0000 3.760304 102.3231 499 0.0000 3.786352 103.0319 500 0.0000 3.816240 103.8452 501 0.0000 3.846019 104.6555 502 0.0000 3.868187 105.2587 503 0.0000 3.885712 105.7356 504 0.0000 3.894224 105.9672 505 0.0000 3.958508 107.7165 506 0.0000 4.030688 109.6806 507 0.0000 4.050894 110.2304 508 0.0000 4.075877 110.9102 509 0.0000 4.087504 111.2266 510 0.0000 4.114169 111.9522 511 0.0000 4.124732 112.2397 512 0.0000 4.145873 112.8149 513 0.0000 4.165644 113.3529 514 0.0000 4.185277 113.8872 515 0.0000 4.193132 114.1009 516 0.0000 4.207329 114.4872 517 0.0000 4.210538 114.5746 518 0.0000 4.214629 114.6859 519 0.0000 4.228604 115.0662 520 0.0000 4.233132 115.1894 521 0.0000 4.246891 115.5638 522 0.0000 4.256353 115.8213 523 0.0000 4.262839 115.9977 524 0.0000 4.268773 116.1592 525 0.0000 4.279716 116.4570 526 0.0000 4.287309 116.6636 527 0.0000 4.297637 116.9447 528 0.0000 4.323741 117.6550 529 0.0000 4.329873 117.8218 530 0.0000 4.612302 125.5071 531 0.0000 4.615321 125.5893 532 0.0000 4.665790 126.9626 533 0.0000 4.680448 127.3615 534 0.0000 4.719142 128.4144 535 0.0000 4.728444 128.6675 536 0.0000 4.737606 128.9168 537 0.0000 4.747074 129.1744 538 0.0000 4.777414 130.0000 539 0.0000 4.793736 130.4442 540 0.0000 4.815249 131.0296 541 0.0000 4.860695 132.2662 542 0.0000 4.975184 135.3816 543 0.0000 4.979941 135.5111 544 0.0000 5.007696 136.2663 545 0.0000 5.021717 136.6479 546 0.0000 5.046691 137.3274 547 0.0000 5.048748 137.3834 548 0.0000 5.052663 137.4899 549 0.0000 5.063032 137.7721 550 0.0000 5.077055 138.1537 551 0.0000 5.086532 138.4116 552 0.0000 5.101381 138.8156 553 0.0000 5.111576 139.0930 554 0.0000 5.113448 139.1440 555 0.0000 5.126024 139.4862 556 0.0000 5.131535 139.6362 557 0.0000 5.137895 139.8092 558 0.0000 5.149744 140.1316 559 0.0000 5.190469 141.2398 560 0.0000 5.241110 142.6179 561 0.0000 5.248297 142.8134 562 0.0000 5.414610 147.3390 563 0.0000 5.452247 148.3632 564 0.0000 5.501412 149.7010 565 0.0000 5.535157 150.6193 566 0.0000 5.817408 158.2997 567 0.0000 6.220588 169.2708 568 0.0000 6.282256 170.9489 569 0.0000 6.332578 172.3182 570 0.0000 6.417406 174.6265 571 0.0000 6.433875 175.0746 572 0.0000 6.487559 176.5355 573 0.0000 6.513453 177.2401 574 0.0000 6.661547 181.2699 575 0.0000 6.798496 184.9965 576 0.0000 6.988330 190.1621 577 0.0000 7.025665 191.1781 578 0.0000 8.435914 229.5529 579 0.0000 8.436277 229.5628 580 0.0000 8.438200 229.6151 581 0.0000 8.440100 229.6668 582 0.0000 8.461442 230.2476 583 0.0000 8.464246 230.3239 584 0.0000 8.467488 230.4121 585 0.0000 8.475890 230.6407 586 0.0000 8.648922 235.3491 587 0.0000 9.158734 249.2218 588 0.0000 9.193180 250.1591 589 0.0000 9.226160 251.0566 590 0.0000 9.237311 251.3600 591 0.0000 9.323282 253.6994 592 0.0000 9.339869 254.1508 593 0.0000 9.643630 262.4165 594 0.0000 32.080370 872.9512 595 0.0000 32.146284 874.7449 596 0.0000 32.200855 876.2298 597 0.0000 32.231066 877.0519 598 0.0000 43.924076 1195.2349 599 0.0000 44.026586 1198.0243 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.826536 4.134151 1 O : -0.575548 0.316795 2 H : 0.328247 0.010892 3 N : -0.892002 0.094077 4 N : -0.823071 0.085357 5 N : -0.825931 0.084015 6 N : -0.939080 0.090430 7 O : -0.435302 0.073299 8 C : -0.055944 -0.000493 9 C : 0.122103 0.000164 10 C : -0.235715 0.002436 11 C : 0.119912 -0.000683 12 C : -0.048268 -0.000995 13 C : 0.121247 -0.000622 14 C : -0.194120 0.005029 15 C : 0.125984 -0.000902 16 C : 0.151458 0.001586 17 C : 0.081919 0.002218 18 C : 0.125988 0.002095 19 C : 0.076398 0.002244 20 C : -0.041222 -0.000363 21 C : -0.065901 -0.001173 22 H : 0.128088 0.006679 23 H : 0.155818 0.000660 24 H : 0.157694 0.000805 25 H : 0.154899 0.000597 26 H : 0.146855 0.000537 27 H : 0.129269 0.007348 28 H : 0.146616 0.000738 29 H : 0.156109 0.000645 30 H : 0.124967 0.006918 31 H : 0.127851 0.007359 32 H : 0.136683 0.000721 33 H : 0.155643 0.000563 34 H : 0.104647 0.005868 35 H : 0.144528 0.000224 36 H : 0.136555 -0.000356 37 H : 0.134284 0.000143 38 H : 0.111015 0.005705 39 H : 0.128407 0.000153 40 H : 0.128398 0.003224 41 H : 0.132598 0.000246 42 H : 0.117984 0.003779 43 H : 0.127685 -0.000062 44 H : 0.110969 0.007341 45 H : 0.122001 -0.000004 46 H : 0.132326 -0.000574 47 H : 0.132730 -0.000023 48 H : 0.104723 0.007588 49 H : 0.126235 0.000067 50 H : 0.106572 0.004784 51 H : 0.140130 0.000359 52 H : 0.124950 0.003340 53 H : 0.124430 0.000240 54 C : 0.098559 0.001212 55 O : -0.293693 0.017435 56 C : 0.516687 0.005119 57 F : -0.157438 0.000021 58 F : -0.174101 0.000221 59 F : -0.149362 0.000827 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.592478 s : 6.592478 pz : 4.138485 p : 12.368520 px : 4.117429 py : 4.112606 dz2 : 1.414355 d : 6.202657 dxz : 1.200032 dyz : 1.195381 dx2y2 : 1.368023 dxy : 1.024866 f0 : 0.003465 f : 0.009756 f+1 : 0.002090 f-1 : 0.001996 f+2 : 0.000180 f-2 : 0.000057 f+3 : 0.001157 f-3 : 0.000811 g0 : 0.000020 g : 0.000053 g+1 : 0.000009 g-1 : 0.000009 g+2 : 0.000004 g-2 : 0.000001 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000006 g-4 : 0.000003 1 O s : 3.755202 s : 3.755202 pz : 1.493564 p : 4.805256 px : 1.668446 py : 1.643247 dz2 : 0.002552 d : 0.013830 dxz : 0.003134 dyz : 0.004024 dx2y2 : 0.001304 dxy : 0.002816 f0 : 0.000236 f : 0.001260 f+1 : 0.000248 f-1 : 0.000298 f+2 : 0.000058 f-2 : 0.000317 f+3 : 0.000066 f-3 : 0.000038 2 H s : 0.619516 s : 0.619516 pz : 0.019228 p : 0.052237 px : 0.016327 py : 0.016683 3 N s : 3.599288 s : 3.599288 pz : 1.360062 p : 4.200718 px : 1.618079 py : 1.222577 dz2 : 0.019354 d : 0.088839 dxz : 0.015398 dyz : 0.023620 dx2y2 : 0.014263 dxy : 0.016204 f0 : 0.000348 f : 0.003158 f+1 : 0.000308 f-1 : 0.000823 f+2 : 0.000549 f-2 : 0.000352 f+3 : 0.000326 f-3 : 0.000453 4 N s : 3.558970 s : 3.558970 pz : 1.301036 p : 4.174531 px : 1.265998 py : 1.607497 dz2 : 0.021019 d : 0.086489 dxz : 0.019930 dyz : 0.016742 dx2y2 : 0.015245 dxy : 0.013553 f0 : 0.000669 f : 0.003080 f+1 : 0.000377 f-1 : 0.000331 f+2 : 0.000616 f-2 : 0.000306 f+3 : 0.000389 f-3 : 0.000392 5 N s : 3.563150 s : 3.563150 pz : 1.300643 p : 4.172768 px : 1.608228 py : 1.263897 dz2 : 0.020783 d : 0.086931 dxz : 0.016176 dyz : 0.020597 dx2y2 : 0.013090 dxy : 0.016284 f0 : 0.000623 f : 0.003083 f+1 : 0.000289 f-1 : 0.000440 f+2 : 0.000580 f-2 : 0.000384 f+3 : 0.000350 f-3 : 0.000417 6 N s : 3.611459 s : 3.611459 pz : 1.368746 p : 4.235659 px : 1.268418 py : 1.598495 dz2 : 0.019097 d : 0.088801 dxz : 0.022593 dyz : 0.016323 dx2y2 : 0.014790 dxy : 0.015999 f0 : 0.000323 f : 0.003160 f+1 : 0.000755 f-1 : 0.000367 f+2 : 0.000498 f-2 : 0.000466 f+3 : 0.000368 f-3 : 0.000383 7 O s : 3.747777 s : 3.747777 pz : 1.275129 p : 4.663708 px : 1.741946 py : 1.646633 dz2 : 0.006662 d : 0.021453 dxz : 0.005414 dyz : 0.005813 dx2y2 : 0.002231 dxy : 0.001334 f0 : 0.000611 f : 0.002363 f+1 : 0.000518 f-1 : 0.000715 f+2 : 0.000279 f-2 : 0.000203 f+3 : 0.000017 f-3 : 0.000021 8 C s : 2.983537 s : 2.983537 pz : 0.905079 p : 3.029320 px : 0.997671 py : 1.126569 dz2 : 0.009716 d : 0.043088 dxz : 0.009690 dyz : 0.010682 dx2y2 : 0.010701 dxy : 0.002300 9 C s : 2.940611 s : 2.940611 pz : 0.980526 p : 2.886923 px : 0.970251 py : 0.936146 dz2 : 0.009899 d : 0.050363 dxz : 0.005766 dyz : 0.015010 dx2y2 : 0.013042 dxy : 0.006647 10 C s : 3.031703 s : 3.031703 pz : 1.057897 p : 3.166840 px : 1.042979 py : 1.065965 dz2 : 0.005735 d : 0.037172 dxz : 0.006515 dyz : 0.008284 dx2y2 : 0.007949 dxy : 0.008688 11 C s : 2.928533 s : 2.928533 pz : 0.964662 p : 2.901098 px : 0.972555 py : 0.963882 dz2 : 0.010380 d : 0.050456 dxz : 0.013108 dyz : 0.006914 dx2y2 : 0.013470 dxy : 0.006584 12 C s : 2.989718 s : 2.989718 pz : 0.905773 p : 3.014964 px : 1.096438 py : 1.012753 dz2 : 0.011515 d : 0.043586 dxz : 0.008162 dyz : 0.009833 dx2y2 : 0.011361 dxy : 0.002715 13 C s : 2.936848 s : 2.936848 pz : 1.009773 p : 2.891873 px : 0.995799 py : 0.886301 dz2 : 0.011601 d : 0.050032 dxz : 0.003829 dyz : 0.011024 dx2y2 : 0.015425 dxy : 0.008153 14 C s : 2.993979 s : 2.993979 pz : 1.068031 p : 3.163202 px : 1.037317 py : 1.057854 dz2 : 0.009830 d : 0.036939 dxz : 0.004916 dyz : 0.005147 dx2y2 : 0.006921 dxy : 0.010126 15 C s : 2.938993 s : 2.938993 pz : 1.017063 p : 2.885106 px : 0.901070 py : 0.966973 dz2 : 0.011203 d : 0.049918 dxz : 0.009927 dyz : 0.005345 dx2y2 : 0.014850 dxy : 0.008594 16 C s : 2.932386 s : 2.932386 pz : 1.052707 p : 2.866252 px : 0.840032 py : 0.973512 dz2 : 0.010478 d : 0.049904 dxz : 0.012104 dyz : 0.005453 dx2y2 : 0.009707 dxy : 0.012161 17 C s : 2.897206 s : 2.897206 pz : 1.025871 p : 2.972093 px : 1.077170 py : 0.869053 dz2 : 0.006911 d : 0.048781 dxz : 0.010086 dyz : 0.009253 dx2y2 : 0.012112 dxy : 0.010419 18 C s : 2.944893 s : 2.944893 pz : 1.035795 p : 2.878702 px : 0.986927 py : 0.855980 dz2 : 0.011853 d : 0.050416 dxz : 0.004602 dyz : 0.011201 dx2y2 : 0.013653 dxy : 0.009107 19 C s : 2.901806 s : 2.901806 pz : 1.031917 p : 2.973163 px : 0.857427 py : 1.083819 dz2 : 0.007239 d : 0.048632 dxz : 0.009667 dyz : 0.008990 dx2y2 : 0.012881 dxy : 0.009856 20 C s : 2.976522 s : 2.976522 pz : 0.916006 p : 3.021546 px : 1.099139 py : 1.006400 dz2 : 0.008965 d : 0.043154 dxz : 0.010715 dyz : 0.010327 dx2y2 : 0.007864 dxy : 0.005283 21 C s : 2.996745 s : 2.996745 pz : 0.920762 p : 3.025556 px : 1.017652 py : 1.087141 dz2 : 0.010734 d : 0.043601 dxz : 0.008001 dyz : 0.010625 dx2y2 : 0.010773 dxy : 0.003467 22 H s : 0.871912 s : 0.871912 23 H s : 0.844182 s : 0.844182 24 H s : 0.842306 s : 0.842306 25 H s : 0.845101 s : 0.845101 26 H s : 0.853145 s : 0.853145 27 H s : 0.870731 s : 0.870731 28 H s : 0.853384 s : 0.853384 29 H s : 0.843891 s : 0.843891 30 H s : 0.875033 s : 0.875033 31 H s : 0.872149 s : 0.872149 32 H s : 0.863317 s : 0.863317 33 H s : 0.844357 s : 0.844357 34 H s : 0.895353 s : 0.895353 35 H s : 0.855472 s : 0.855472 36 H s : 0.863445 s : 0.863445 37 H s : 0.865716 s : 0.865716 38 H s : 0.888985 s : 0.888985 39 H s : 0.871593 s : 0.871593 40 H s : 0.871602 s : 0.871602 41 H s : 0.867402 s : 0.867402 42 H s : 0.882016 s : 0.882016 43 H s : 0.872315 s : 0.872315 44 H s : 0.889031 s : 0.889031 45 H s : 0.877999 s : 0.877999 46 H s : 0.867674 s : 0.867674 47 H s : 0.867270 s : 0.867270 48 H s : 0.895277 s : 0.895277 49 H s : 0.873765 s : 0.873765 50 H s : 0.893428 s : 0.893428 51 H s : 0.859870 s : 0.859870 52 H s : 0.875050 s : 0.875050 53 H s : 0.875570 s : 0.875570 54 C s : 3.088776 s : 3.088776 pz : 0.925481 p : 2.668643 px : 0.875932 py : 0.867229 dz2 : 0.029871 d : 0.144022 dxz : 0.038833 dyz : 0.033238 dx2y2 : 0.025272 dxy : 0.016809 55 O s : 3.763775 s : 3.763775 pz : 1.734246 p : 4.512726 px : 1.399831 py : 1.378649 dz2 : 0.002051 d : 0.017191 dxz : 0.002535 dyz : 0.002150 dx2y2 : 0.005038 dxy : 0.005417 56 C s : 2.950311 s : 2.950311 pz : 0.838858 p : 2.350137 px : 0.798817 py : 0.712463 dz2 : 0.039568 d : 0.182865 dxz : 0.034919 dyz : 0.030844 dx2y2 : 0.038294 dxy : 0.039240 57 F s : 3.897437 s : 3.897437 pz : 1.900141 p : 5.251694 px : 1.862220 py : 1.489334 dz2 : 0.001198 d : 0.008307 dxz : 0.000174 dyz : 0.001727 dx2y2 : 0.003043 dxy : 0.002165 58 F s : 3.907856 s : 3.907856 pz : 1.895265 p : 5.258310 px : 1.582228 py : 1.780818 dz2 : 0.001138 d : 0.007935 dxz : 0.001351 dyz : 0.000501 dx2y2 : 0.002022 dxy : 0.002923 59 F s : 3.889341 s : 3.889341 pz : 1.536797 p : 5.251466 px : 1.836698 py : 1.877971 dz2 : 0.003369 d : 0.008555 dxz : 0.002633 dyz : 0.001710 dx2y2 : 0.000404 dxy : 0.000438 SPIN 0 Fes : 0.048067 s : 0.048067 pz : 0.007272 p : 0.018589 px : 0.005028 py : 0.006288 dz2 : 0.733600 d : 4.067392 dxz : 0.832845 dyz : 0.852810 dx2y2 : 0.686385 dxy : 0.961751 f0 : 0.000029 f : 0.000099 f+1 : 0.000054 f-1 : 0.000041 f+2 : 0.000011 f-2 : 0.000005 f+3 : -0.000030 f-3 : -0.000011 g0 : 0.000001 g : 0.000004 g+1 : 0.000001 g-1 : 0.000001 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.014386 s : 0.014386 pz : 0.083785 p : 0.300193 px : 0.119677 py : 0.096730 dz2 : 0.001171 d : 0.002212 dxz : 0.000401 dyz : 0.000504 dx2y2 : 0.000064 dxy : 0.000072 f0 : 0.000020 f : 0.000005 f+1 : -0.000003 f-1 : 0.000006 f+2 : 0.000001 f-2 : -0.000012 f+3 : -0.000005 f-3 : -0.000003 2 H s : 0.008571 s : 0.008571 pz : 0.000647 p : 0.002320 px : 0.000984 py : 0.000689 3 N s : 0.008388 s : 0.008388 pz : 0.004621 p : 0.084962 px : 0.075469 py : 0.004872 dz2 : 0.000046 d : 0.000695 dxz : -0.000039 dyz : 0.000045 dx2y2 : 0.000322 dxy : 0.000322 f0 : 0.000004 f : 0.000031 f+1 : 0.000004 f-1 : 0.000001 f+2 : -0.000012 f-2 : 0.000004 f+3 : 0.000028 f-3 : 0.000001 4 N s : 0.008146 s : 0.008146 pz : 0.003459 p : 0.076497 px : 0.007398 py : 0.065640 dz2 : 0.000069 d : 0.000698 dxz : 0.000015 dyz : 0.000112 dx2y2 : 0.000217 dxy : 0.000285 f0 : -0.000003 f : 0.000015 f+1 : -0.000001 f-1 : 0.000002 f+2 : 0.000001 f-2 : -0.000003 f+3 : -0.000005 f-3 : 0.000025 5 N s : 0.008186 s : 0.008186 pz : 0.004653 p : 0.075141 px : 0.066759 py : 0.003729 dz2 : 0.000072 d : 0.000671 dxz : 0.000109 dyz : -0.000002 dx2y2 : 0.000262 dxy : 0.000230 f0 : -0.000001 f : 0.000017 f+1 : 0.000004 f-1 : -0.000004 f+2 : -0.000006 f-2 : 0.000003 f+3 : 0.000017 f-3 : 0.000004 6 N s : 0.007795 s : 0.007795 pz : 0.006178 p : 0.081765 px : 0.011123 py : 0.064464 dz2 : 0.000030 d : 0.000828 dxz : 0.000039 dyz : 0.000133 dx2y2 : 0.000299 dxy : 0.000328 f0 : 0.000009 f : 0.000041 f+1 : 0.000001 f-1 : 0.000004 f+2 : -0.000003 f-2 : -0.000001 f+3 : 0.000012 f-3 : 0.000018 7 O s : 0.007116 s : 0.007116 pz : 0.014076 p : 0.063619 px : 0.029484 py : 0.020058 dz2 : 0.001279 d : 0.002573 dxz : 0.000605 dyz : 0.000623 dx2y2 : 0.000029 dxy : 0.000036 f0 : 0.000003 f : -0.000009 f+1 : -0.000007 f-1 : -0.000003 f+2 : -0.000002 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000305 s : 0.000305 pz : -0.001599 p : -0.001388 px : 0.000335 py : -0.000124 dz2 : 0.000297 d : 0.000590 dxz : 0.000098 dyz : 0.000004 dx2y2 : 0.000188 dxy : 0.000003 9 C s : -0.000446 s : -0.000446 pz : 0.000755 p : 0.000159 px : 0.000023 py : -0.000620 dz2 : 0.000027 d : 0.000452 dxz : 0.000180 dyz : 0.000032 dx2y2 : 0.000111 dxy : 0.000101 10 C s : 0.000689 s : 0.000689 pz : 0.000333 p : 0.001753 px : 0.000794 py : 0.000627 dz2 : 0.000002 d : -0.000005 dxz : -0.000007 dyz : -0.000004 dx2y2 : 0.000012 dxy : -0.000009 11 C s : -0.000516 s : -0.000516 pz : -0.000078 p : -0.000627 px : -0.000792 py : 0.000243 dz2 : 0.000035 d : 0.000460 dxz : 0.000060 dyz : 0.000131 dx2y2 : 0.000216 dxy : 0.000018 12 C s : -0.000141 s : -0.000141 pz : -0.001296 p : -0.001476 px : -0.000319 py : 0.000139 dz2 : 0.000196 d : 0.000622 dxz : 0.000041 dyz : 0.000151 dx2y2 : 0.000234 dxy : 0.000001 13 C s : -0.000427 s : -0.000427 pz : 0.000371 p : -0.000836 px : -0.000060 py : -0.001147 dz2 : 0.000016 d : 0.000641 dxz : 0.000079 dyz : 0.000025 dx2y2 : 0.000324 dxy : 0.000197 14 C s : 0.000543 s : 0.000543 pz : 0.000624 p : 0.004510 px : 0.002222 py : 0.001665 dz2 : -0.000002 d : -0.000024 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000002 dxy : -0.000019 15 C s : -0.000701 s : -0.000701 pz : 0.000533 p : -0.000849 px : -0.001410 py : 0.000027 dz2 : 0.000013 d : 0.000648 dxz : 0.000029 dyz : 0.000080 dx2y2 : 0.000494 dxy : 0.000031 16 C s : 0.000376 s : 0.000376 pz : 0.000043 p : 0.000724 px : 0.000588 py : 0.000094 dz2 : -0.000009 d : 0.000485 dxz : 0.000017 dyz : 0.000081 dx2y2 : -0.000007 dxy : 0.000402 17 C s : 0.000966 s : 0.000966 pz : 0.000290 p : 0.000789 px : 0.000865 py : -0.000367 dz2 : 0.000013 d : 0.000463 dxz : 0.000085 dyz : 0.000016 dx2y2 : 0.000164 dxy : 0.000186 18 C s : 0.000645 s : 0.000645 pz : 0.000296 p : 0.000981 px : 0.000413 py : 0.000272 dz2 : -0.000008 d : 0.000468 dxz : 0.000081 dyz : 0.000013 dx2y2 : 0.000091 dxy : 0.000291 19 C s : 0.001098 s : 0.001098 pz : 0.000317 p : 0.000682 px : -0.000167 py : 0.000532 dz2 : 0.000013 d : 0.000464 dxz : 0.000012 dyz : 0.000079 dx2y2 : 0.000026 dxy : 0.000335 20 C s : 0.000200 s : 0.000200 pz : -0.001374 p : -0.001140 px : -0.000032 py : 0.000267 dz2 : 0.000311 d : 0.000578 dxz : 0.000007 dyz : 0.000057 dx2y2 : 0.000131 dxy : 0.000072 21 C s : -0.000203 s : -0.000203 pz : -0.001239 p : -0.001589 px : -0.000026 py : -0.000324 dz2 : 0.000220 d : 0.000619 dxz : 0.000108 dyz : 0.000024 dx2y2 : 0.000228 dxy : 0.000039 22 H s : 0.006679 s : 0.006679 23 H s : 0.000660 s : 0.000660 24 H s : 0.000805 s : 0.000805 25 H s : 0.000597 s : 0.000597 26 H s : 0.000537 s : 0.000537 27 H s : 0.007348 s : 0.007348 28 H s : 0.000738 s : 0.000738 29 H s : 0.000645 s : 0.000645 30 H s : 0.006918 s : 0.006918 31 H s : 0.007359 s : 0.007359 32 H s : 0.000721 s : 0.000721 33 H s : 0.000563 s : 0.000563 34 H s : 0.005868 s : 0.005868 35 H s : 0.000224 s : 0.000224 36 H s : -0.000356 s : -0.000356 37 H s : 0.000143 s : 0.000143 38 H s : 0.005705 s : 0.005705 39 H s : 0.000153 s : 0.000153 40 H s : 0.003224 s : 0.003224 41 H s : 0.000246 s : 0.000246 42 H s : 0.003779 s : 0.003779 43 H s : -0.000062 s : -0.000062 44 H s : 0.007341 s : 0.007341 45 H s : -0.000004 s : -0.000004 46 H s : -0.000574 s : -0.000574 47 H s : -0.000023 s : -0.000023 48 H s : 0.007588 s : 0.007588 49 H s : 0.000067 s : 0.000067 50 H s : 0.004784 s : 0.004784 51 H s : 0.000359 s : 0.000359 52 H s : 0.003340 s : 0.003340 53 H s : 0.000240 s : 0.000240 54 C s : -0.000098 s : -0.000098 pz : 0.001616 p : -0.000228 px : -0.001659 py : -0.000185 dz2 : 0.000439 d : 0.001538 dxz : 0.000464 dyz : 0.000119 dx2y2 : 0.000328 dxy : 0.000188 55 O s : 0.000175 s : 0.000175 pz : 0.003649 p : 0.017283 px : 0.005835 py : 0.007799 dz2 : 0.000000 d : -0.000023 dxz : -0.000001 dyz : -0.000002 dx2y2 : -0.000020 dxy : -0.000000 56 C s : 0.001841 s : 0.001841 pz : 0.000833 p : 0.003210 px : 0.001740 py : 0.000637 dz2 : 0.000018 d : 0.000068 dxz : 0.000025 dyz : 0.000018 dx2y2 : -0.000006 dxy : 0.000014 57 F s : 0.000007 s : 0.000007 pz : 0.000057 p : 0.000013 px : 0.000080 py : -0.000124 dz2 : 0.000000 d : 0.000002 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000001 58 F s : -0.000002 s : -0.000002 pz : 0.000084 p : 0.000221 px : 0.000115 py : 0.000022 dz2 : 0.000000 d : 0.000002 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000001 dxy : 0.000000 59 F s : -0.000041 s : -0.000041 pz : 0.000726 p : 0.000865 px : 0.000118 py : 0.000021 dz2 : 0.000001 d : 0.000003 dxz : 0.000001 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.260733 4.104749 1 O : -0.281046 0.304577 2 H : 0.140487 0.015716 3 N : -0.705928 0.103774 4 N : -0.703491 0.093936 5 N : -0.701758 0.090929 6 N : -0.702254 0.099662 7 O : -0.407264 0.088184 8 C : -0.048652 0.000113 9 C : 0.053121 0.000935 10 C : -0.202792 0.001178 11 C : 0.056742 0.000152 12 C : -0.041146 0.000281 13 C : 0.058434 0.000570 14 C : -0.197542 0.004191 15 C : 0.058991 0.000774 16 C : 0.066501 0.001372 17 C : 0.064829 0.001155 18 C : 0.069686 0.001219 19 C : 0.062147 0.000847 20 C : -0.044442 0.000441 21 C : -0.046832 0.000164 22 H : 0.135990 0.004993 23 H : 0.147682 0.000571 24 H : 0.148585 0.000673 25 H : 0.148854 0.000626 26 H : 0.140740 0.000576 27 H : 0.137152 0.005443 28 H : 0.142104 0.000647 29 H : 0.148253 0.000540 30 H : 0.137094 0.005071 31 H : 0.136831 0.005454 32 H : 0.138309 0.000737 33 H : 0.140432 0.000535 34 H : 0.136020 0.004337 35 H : 0.162029 0.000274 36 H : 0.157429 -0.000284 37 H : 0.137822 0.000155 38 H : 0.139026 0.004262 39 H : 0.154280 0.000200 40 H : 0.154404 0.002476 41 H : 0.153952 0.000229 42 H : 0.148507 0.003018 43 H : 0.157321 -0.000021 44 H : 0.140056 0.005600 45 H : 0.153324 0.000106 46 H : 0.154863 -0.000464 47 H : 0.141782 0.000039 48 H : 0.138682 0.005742 49 H : 0.156581 0.000131 50 H : 0.144109 0.003688 51 H : 0.167885 0.000085 52 H : 0.152427 0.002576 53 H : 0.150850 0.000235 54 C : 0.219918 0.004803 55 O : -0.200862 0.016318 56 C : 0.131814 0.004376 57 F : -0.044408 0.000029 58 F : -0.057540 0.000287 59 F : -0.039356 0.001016 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.326878 s : 6.326878 pz : 4.321461 p : 12.924979 px : 4.305303 py : 4.298214 dz2 : 1.624603 d : 6.986643 dxz : 1.313512 dyz : 1.290874 dx2y2 : 1.604833 dxy : 1.152821 f0 : 0.009491 f : 0.022113 f+1 : 0.004124 f-1 : 0.003940 f+2 : 0.000358 f-2 : 0.000074 f+3 : 0.002490 f-3 : 0.001638 g0 : 0.000056 g : 0.000120 g+1 : 0.000019 g-1 : 0.000019 g+2 : 0.000008 g-2 : 0.000001 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000009 g-4 : 0.000005 1 O s : 3.465910 s : 3.465910 pz : 1.506753 p : 4.782612 px : 1.647709 py : 1.628150 dz2 : 0.009292 d : 0.030273 dxz : 0.006997 dyz : 0.008723 dx2y2 : 0.001095 dxy : 0.004167 f0 : 0.000481 f : 0.002252 f+1 : 0.000432 f-1 : 0.000531 f+2 : 0.000049 f-2 : 0.000615 f+3 : 0.000101 f-3 : 0.000043 2 H s : 0.683896 s : 0.683896 pz : 0.061851 p : 0.175617 px : 0.054707 py : 0.059058 3 N s : 3.210551 s : 3.210551 pz : 1.326181 p : 4.165054 px : 1.541805 py : 1.297068 dz2 : 0.065914 d : 0.308794 dxz : 0.052090 dyz : 0.088524 dx2y2 : 0.057506 dxy : 0.044760 f0 : 0.002710 f : 0.021529 f+1 : 0.002490 f-1 : 0.004919 f+2 : 0.003128 f-2 : 0.003613 f+3 : 0.002218 f-3 : 0.002451 4 N s : 3.219743 s : 3.219743 pz : 1.316969 p : 4.164638 px : 1.301791 py : 1.545878 dz2 : 0.071729 d : 0.297999 dxz : 0.074111 dyz : 0.054283 dx2y2 : 0.057858 dxy : 0.040018 f0 : 0.003787 f : 0.021110 f+1 : 0.003141 f-1 : 0.002811 f+2 : 0.003548 f-2 : 0.003272 f+3 : 0.002230 f-3 : 0.002322 5 N s : 3.218575 s : 3.218575 pz : 1.320005 p : 4.163285 px : 1.549245 py : 1.294035 dz2 : 0.070310 d : 0.298738 dxz : 0.049378 dyz : 0.080047 dx2y2 : 0.052516 dxy : 0.046488 f0 : 0.003684 f : 0.021160 f+1 : 0.002587 f-1 : 0.003386 f+2 : 0.003211 f-2 : 0.003716 f+3 : 0.002258 f-3 : 0.002318 6 N s : 3.209424 s : 3.209424 pz : 1.329388 p : 4.164302 px : 1.318840 py : 1.516074 dz2 : 0.064221 d : 0.307059 dxz : 0.084870 dyz : 0.055759 dx2y2 : 0.054546 dxy : 0.047664 f0 : 0.002659 f : 0.021469 f+1 : 0.004677 f-1 : 0.002674 f+2 : 0.003296 f-2 : 0.003536 f+3 : 0.002325 f-3 : 0.002303 7 O s : 3.500174 s : 3.500174 pz : 1.497763 p : 4.818671 px : 1.684950 py : 1.635958 dz2 : 0.031189 d : 0.080809 dxz : 0.017273 dyz : 0.022585 dx2y2 : 0.005021 dxy : 0.004741 f0 : 0.002262 f : 0.007610 f+1 : 0.001330 f-1 : 0.002126 f+2 : 0.000816 f-2 : 0.000890 f+3 : 0.000096 f-3 : 0.000089 8 C s : 2.874189 s : 2.874189 pz : 0.925143 p : 3.080466 px : 1.033098 py : 1.122225 dz2 : 0.020196 d : 0.093997 dxz : 0.018463 dyz : 0.026329 dx2y2 : 0.024551 dxy : 0.004458 9 C s : 2.838497 s : 2.838497 pz : 0.972107 p : 2.996575 px : 1.056514 py : 0.967954 dz2 : 0.024221 d : 0.111806 dxz : 0.011961 dyz : 0.029900 dx2y2 : 0.030198 dxy : 0.015526 10 C s : 2.896578 s : 2.896578 pz : 1.115420 p : 3.218475 px : 1.045922 py : 1.057133 dz2 : 0.014471 d : 0.087739 dxz : 0.013998 dyz : 0.018177 dx2y2 : 0.021165 dxy : 0.019928 11 C s : 2.838053 s : 2.838053 pz : 0.964988 p : 2.992989 px : 0.992190 py : 1.035811 dz2 : 0.025452 d : 0.112215 dxz : 0.026303 dyz : 0.013984 dx2y2 : 0.033014 dxy : 0.013461 12 C s : 2.875226 s : 2.875226 pz : 0.918665 p : 3.071099 px : 1.104482 py : 1.047951 dz2 : 0.024526 d : 0.094821 dxz : 0.019159 dyz : 0.019609 dx2y2 : 0.025963 dxy : 0.005564 13 C s : 2.838051 s : 2.838051 pz : 1.020874 p : 2.992197 px : 1.050841 py : 0.920482 dz2 : 0.028301 d : 0.111318 dxz : 0.007250 dyz : 0.022370 dx2y2 : 0.034485 dxy : 0.018912 14 C s : 2.897001 s : 2.897001 pz : 1.111961 p : 3.213944 px : 1.046463 py : 1.055520 dz2 : 0.023041 d : 0.086598 dxz : 0.011478 dyz : 0.011335 dx2y2 : 0.017439 dxy : 0.023305 15 C s : 2.837749 s : 2.837749 pz : 1.024504 p : 2.992263 px : 0.939094 py : 1.028665 dz2 : 0.027204 d : 0.110997 dxz : 0.020400 dyz : 0.010467 dx2y2 : 0.035610 dxy : 0.017316 16 C s : 2.831867 s : 2.831867 pz : 1.033751 p : 2.990700 px : 0.900835 py : 1.056114 dz2 : 0.024812 d : 0.110933 dxz : 0.025286 dyz : 0.011465 dx2y2 : 0.019699 dxy : 0.029671 17 C s : 2.834205 s : 2.834205 pz : 1.084444 p : 2.991514 px : 1.030420 py : 0.876650 dz2 : 0.013827 d : 0.109452 dxz : 0.024289 dyz : 0.021367 dx2y2 : 0.025010 dxy : 0.024958 18 C s : 2.830458 s : 2.830458 pz : 1.028004 p : 2.987577 px : 1.062289 py : 0.897285 dz2 : 0.027926 d : 0.112278 dxz : 0.009267 dyz : 0.023928 dx2y2 : 0.029366 dxy : 0.021791 19 C s : 2.834679 s : 2.834679 pz : 1.088237 p : 2.994019 px : 0.856439 py : 1.049343 dz2 : 0.014442 d : 0.109155 dxz : 0.022656 dyz : 0.021512 dx2y2 : 0.026689 dxy : 0.023856 20 C s : 2.872536 s : 2.872536 pz : 0.937183 p : 3.077480 px : 1.109531 py : 1.030766 dz2 : 0.018846 d : 0.094426 dxz : 0.025875 dyz : 0.020183 dx2y2 : 0.017650 dxy : 0.011873 21 C s : 2.874976 s : 2.874976 pz : 0.933037 p : 3.076773 px : 1.050310 py : 1.093426 dz2 : 0.023088 d : 0.095083 dxz : 0.015424 dyz : 0.024544 dx2y2 : 0.025011 dxy : 0.007017 22 H s : 0.864010 s : 0.864010 23 H s : 0.852318 s : 0.852318 24 H s : 0.851415 s : 0.851415 25 H s : 0.851146 s : 0.851146 26 H s : 0.859260 s : 0.859260 27 H s : 0.862848 s : 0.862848 28 H s : 0.857896 s : 0.857896 29 H s : 0.851747 s : 0.851747 30 H s : 0.862906 s : 0.862906 31 H s : 0.863169 s : 0.863169 32 H s : 0.861691 s : 0.861691 33 H s : 0.859568 s : 0.859568 34 H s : 0.863980 s : 0.863980 35 H s : 0.837971 s : 0.837971 36 H s : 0.842571 s : 0.842571 37 H s : 0.862178 s : 0.862178 38 H s : 0.860974 s : 0.860974 39 H s : 0.845720 s : 0.845720 40 H s : 0.845596 s : 0.845596 41 H s : 0.846048 s : 0.846048 42 H s : 0.851493 s : 0.851493 43 H s : 0.842679 s : 0.842679 44 H s : 0.859944 s : 0.859944 45 H s : 0.846676 s : 0.846676 46 H s : 0.845137 s : 0.845137 47 H s : 0.858218 s : 0.858218 48 H s : 0.861318 s : 0.861318 49 H s : 0.843419 s : 0.843419 50 H s : 0.855891 s : 0.855891 51 H s : 0.832115 s : 0.832115 52 H s : 0.847573 s : 0.847573 53 H s : 0.849150 s : 0.849150 54 C s : 2.767899 s : 2.767899 pz : 0.907350 p : 2.692537 px : 0.911638 py : 0.873549 dz2 : 0.064270 d : 0.319646 dxz : 0.088933 dyz : 0.073507 dx2y2 : 0.049159 dxy : 0.043777 55 O s : 3.543497 s : 3.543497 pz : 1.726987 p : 4.627870 px : 1.465154 py : 1.435729 dz2 : 0.004088 d : 0.029496 dxz : 0.003977 dyz : 0.003509 dx2y2 : 0.006318 dxy : 0.011604 56 C s : 2.870493 s : 2.870493 pz : 0.915198 p : 2.613619 px : 0.886990 py : 0.811432 dz2 : 0.084451 d : 0.384074 dxz : 0.078413 dyz : 0.057749 dx2y2 : 0.080882 dxy : 0.082579 57 F s : 3.727943 s : 3.727943 pz : 1.893184 p : 5.302950 px : 1.864734 py : 1.545032 dz2 : 0.002243 d : 0.013515 dxz : 0.000218 dyz : 0.002308 dx2y2 : 0.005407 dxy : 0.003339 58 F s : 3.735536 s : 3.735536 pz : 1.890173 p : 5.309128 px : 1.622843 py : 1.796112 dz2 : 0.002130 d : 0.012876 dxz : 0.001810 dyz : 0.000701 dx2y2 : 0.003034 dxy : 0.005201 59 F s : 3.722358 s : 3.722358 pz : 1.583721 p : 5.303124 px : 1.843539 py : 1.875864 dz2 : 0.006028 d : 0.013875 dxz : 0.004307 dyz : 0.002336 dx2y2 : 0.000559 dxy : 0.000646 SPIN 0 Fes : 0.009679 s : 0.009679 pz : 0.004678 p : 0.007838 px : 0.001420 py : 0.001739 dz2 : 0.736654 d : 4.087089 dxz : 0.836049 dyz : 0.853168 dx2y2 : 0.702733 dxy : 0.958484 f0 : 0.000062 f : 0.000124 f+1 : 0.000072 f-1 : 0.000045 f+2 : 0.000008 f-2 : 0.000004 f+3 : -0.000042 f-3 : -0.000024 g0 : 0.000008 g : 0.000019 g+1 : 0.000003 g-1 : 0.000003 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000002 g-4 : 0.000001 1 O s : 0.015560 s : 0.015560 pz : 0.076302 p : 0.278786 px : 0.111488 py : 0.090996 dz2 : 0.004654 d : 0.009799 dxz : 0.002309 dyz : 0.002649 dx2y2 : 0.000029 dxy : 0.000158 f0 : 0.000244 f : 0.000432 f+1 : 0.000091 f-1 : 0.000085 f+2 : 0.000003 f-2 : 0.000011 f+3 : -0.000002 f-3 : -0.000000 2 H s : 0.006492 s : 0.006492 pz : 0.003230 p : 0.009223 px : 0.003392 py : 0.002601 3 N s : 0.013192 s : 0.013192 pz : 0.005780 p : 0.088238 px : 0.077704 py : 0.004755 dz2 : 0.000166 d : 0.002051 dxz : -0.000037 dyz : -0.000014 dx2y2 : 0.001056 dxy : 0.000879 f0 : 0.000003 f : 0.000293 f+1 : 0.000097 f-1 : 0.000007 f+2 : 0.000022 f-2 : -0.000000 f+3 : 0.000100 f-3 : 0.000065 4 N s : 0.012180 s : 0.012180 pz : 0.003922 p : 0.079448 px : 0.006885 py : 0.068641 dz2 : 0.000187 d : 0.002066 dxz : -0.000081 dyz : 0.000463 dx2y2 : 0.000763 dxy : 0.000735 f0 : 0.000006 f : 0.000242 f+1 : 0.000007 f-1 : 0.000063 f+2 : 0.000016 f-2 : -0.000001 f+3 : 0.000049 f-3 : 0.000101 5 N s : 0.011324 s : 0.011324 pz : 0.004621 p : 0.077306 px : 0.068818 py : 0.003867 dz2 : 0.000225 d : 0.002051 dxz : 0.000475 dyz : -0.000091 dx2y2 : 0.000747 dxy : 0.000696 f0 : -0.000003 f : 0.000249 f+1 : 0.000060 f-1 : 0.000022 f+2 : 0.000018 f-2 : 0.000001 f+3 : 0.000100 f-3 : 0.000052 6 N s : 0.011825 s : 0.011825 pz : 0.007331 p : 0.084882 px : 0.010318 py : 0.067233 dz2 : 0.000124 d : 0.002625 dxz : 0.000019 dyz : 0.000475 dx2y2 : 0.001098 dxy : 0.000909 f0 : 0.000004 f : 0.000330 f+1 : 0.000015 f-1 : 0.000108 f+2 : 0.000038 f-2 : 0.000006 f+3 : 0.000063 f-3 : 0.000097 7 O s : 0.009418 s : 0.009418 pz : 0.021493 p : 0.070833 px : 0.028673 py : 0.020667 dz2 : 0.004585 d : 0.007782 dxz : 0.001385 dyz : 0.001741 dx2y2 : 0.000016 dxy : 0.000054 f0 : 0.000069 f : 0.000152 f+1 : 0.000044 f-1 : 0.000035 f+2 : -0.000004 f-2 : 0.000007 f+3 : 0.000000 f-3 : -0.000000 8 C s : -0.000268 s : -0.000268 pz : -0.000830 p : -0.001169 px : -0.000200 py : -0.000138 dz2 : 0.000544 d : 0.001550 dxz : 0.000401 dyz : 0.000021 dx2y2 : 0.000576 dxy : 0.000009 9 C s : -0.000229 s : -0.000229 pz : 0.000859 p : -0.000029 px : -0.000103 py : -0.000785 dz2 : 0.000071 d : 0.001194 dxz : 0.000480 dyz : 0.000090 dx2y2 : 0.000280 dxy : 0.000273 10 C s : -0.000049 s : -0.000049 pz : 0.000132 p : 0.001243 px : 0.000706 py : 0.000405 dz2 : 0.000002 d : -0.000015 dxz : -0.000010 dyz : 0.000000 dx2y2 : 0.000009 dxy : -0.000017 11 C s : -0.000294 s : -0.000294 pz : 0.000102 p : -0.000784 px : -0.000759 py : -0.000128 dz2 : 0.000085 d : 0.001231 dxz : 0.000118 dyz : 0.000416 dx2y2 : 0.000542 dxy : 0.000069 12 C s : -0.000180 s : -0.000180 pz : -0.000722 p : -0.001124 px : -0.000255 py : -0.000147 dz2 : 0.000363 d : 0.001586 dxz : 0.000079 dyz : 0.000511 dx2y2 : 0.000622 dxy : 0.000010 13 C s : -0.000325 s : -0.000325 pz : 0.000391 p : -0.000793 px : -0.000077 py : -0.001108 dz2 : 0.000050 d : 0.001688 dxz : 0.000229 dyz : 0.000093 dx2y2 : 0.000745 dxy : 0.000571 14 C s : 0.000340 s : 0.000340 pz : 0.000442 p : 0.003940 px : 0.002100 py : 0.001398 dz2 : -0.000002 d : -0.000088 dxz : -0.000006 dyz : -0.000004 dx2y2 : -0.000031 dxy : -0.000045 15 C s : -0.000257 s : -0.000257 pz : 0.000527 p : -0.000639 px : -0.001096 py : -0.000070 dz2 : 0.000048 d : 0.001670 dxz : 0.000078 dyz : 0.000249 dx2y2 : 0.001163 dxy : 0.000132 16 C s : 0.000045 s : 0.000045 pz : -0.000004 p : 0.000018 px : 0.000138 py : -0.000115 dz2 : 0.000000 d : 0.001308 dxz : 0.000125 dyz : 0.000165 dx2y2 : 0.000018 dxy : 0.001001 17 C s : -0.000158 s : -0.000158 pz : 0.000174 p : 0.000052 px : 0.000095 py : -0.000217 dz2 : 0.000037 d : 0.001262 dxz : 0.000257 dyz : 0.000045 dx2y2 : 0.000323 dxy : 0.000600 18 C s : -0.000266 s : -0.000266 pz : 0.000100 p : 0.000180 px : -0.000136 py : 0.000216 dz2 : 0.000003 d : 0.001304 dxz : 0.000217 dyz : 0.000085 dx2y2 : 0.000214 dxy : 0.000786 19 C s : -0.000276 s : -0.000276 pz : 0.000162 p : -0.000159 px : -0.000239 py : -0.000082 dz2 : 0.000034 d : 0.001283 dxz : 0.000034 dyz : 0.000236 dx2y2 : 0.000060 dxy : 0.000919 20 C s : -0.000037 s : -0.000037 pz : -0.000787 p : -0.001014 px : -0.000070 py : -0.000157 dz2 : 0.000575 d : 0.001493 dxz : 0.000036 dyz : 0.000264 dx2y2 : 0.000404 dxy : 0.000215 21 C s : -0.000182 s : -0.000182 pz : -0.000712 p : -0.001222 px : -0.000222 py : -0.000289 dz2 : 0.000423 d : 0.001568 dxz : 0.000374 dyz : 0.000050 dx2y2 : 0.000609 dxy : 0.000112 22 H s : 0.004993 s : 0.004993 23 H s : 0.000571 s : 0.000571 24 H s : 0.000673 s : 0.000673 25 H s : 0.000626 s : 0.000626 26 H s : 0.000576 s : 0.000576 27 H s : 0.005443 s : 0.005443 28 H s : 0.000647 s : 0.000647 29 H s : 0.000540 s : 0.000540 30 H s : 0.005071 s : 0.005071 31 H s : 0.005454 s : 0.005454 32 H s : 0.000737 s : 0.000737 33 H s : 0.000535 s : 0.000535 34 H s : 0.004337 s : 0.004337 35 H s : 0.000274 s : 0.000274 36 H s : -0.000284 s : -0.000284 37 H s : 0.000155 s : 0.000155 38 H s : 0.004262 s : 0.004262 39 H s : 0.000200 s : 0.000200 40 H s : 0.002476 s : 0.002476 41 H s : 0.000229 s : 0.000229 42 H s : 0.003018 s : 0.003018 43 H s : -0.000021 s : -0.000021 44 H s : 0.005600 s : 0.005600 45 H s : 0.000106 s : 0.000106 46 H s : -0.000464 s : -0.000464 47 H s : 0.000039 s : 0.000039 48 H s : 0.005742 s : 0.005742 49 H s : 0.000131 s : 0.000131 50 H s : 0.003688 s : 0.003688 51 H s : 0.000085 s : 0.000085 52 H s : 0.002576 s : 0.002576 53 H s : 0.000235 s : 0.000235 54 C s : 0.000575 s : 0.000575 pz : 0.001570 p : 0.000786 px : -0.000931 py : 0.000147 dz2 : 0.001094 d : 0.003442 dxz : 0.001040 dyz : 0.000211 dx2y2 : 0.000671 dxy : 0.000426 55 O s : 0.000249 s : 0.000249 pz : 0.003219 p : 0.016093 px : 0.005449 py : 0.007426 dz2 : -0.000002 d : -0.000024 dxz : 0.000001 dyz : 0.000003 dx2y2 : -0.000026 dxy : -0.000001 56 C s : 0.001223 s : 0.001223 pz : 0.000996 p : 0.003066 px : 0.001543 py : 0.000527 dz2 : 0.000040 d : 0.000088 dxz : 0.000030 dyz : 0.000022 dx2y2 : -0.000019 dxy : 0.000014 57 F s : -0.000002 s : -0.000002 pz : 0.000049 p : 0.000024 px : 0.000079 py : -0.000103 dz2 : 0.000002 d : 0.000007 dxz : 0.000000 dyz : 0.000001 dx2y2 : 0.000001 dxy : 0.000003 58 F s : 0.000024 s : 0.000024 pz : 0.000073 p : 0.000252 px : 0.000149 py : 0.000030 dz2 : 0.000002 d : 0.000011 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000006 dxy : 0.000001 59 F s : 0.000073 s : 0.000073 pz : 0.000773 p : 0.000923 px : 0.000123 py : 0.000026 dz2 : 0.000018 d : 0.000020 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000000 ***************************** * 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 25.1735 26.0000 0.8265 7.0450 3.5041 3.5409 1 O 8.5755 8.0000 -0.5755 1.9811 1.9374 0.0437 2 H 0.6718 1.0000 0.3282 0.9242 0.9241 0.0001 3 N 7.8920 7.0000 -0.8920 3.4547 3.4441 0.0105 4 N 7.8231 7.0000 -0.8231 3.3918 3.3832 0.0086 5 N 7.8259 7.0000 -0.8259 3.4417 3.4336 0.0081 6 N 7.9391 7.0000 -0.9391 3.5453 3.5358 0.0096 7 O 8.4353 8.0000 -0.4353 1.6000 1.5965 0.0035 8 C 6.0559 6.0000 -0.0559 3.8367 3.8367 0.0000 9 C 5.8779 6.0000 0.1221 3.9634 3.9634 0.0000 10 C 6.2357 6.0000 -0.2357 4.1810 4.1810 0.0000 11 C 5.8801 6.0000 0.1199 4.0016 4.0016 0.0000 12 C 6.0483 6.0000 -0.0483 3.8883 3.8883 0.0000 13 C 5.8788 6.0000 0.1212 3.9967 3.9966 0.0000 14 C 6.1941 6.0000 -0.1941 4.1770 4.1770 0.0000 15 C 5.8740 6.0000 0.1260 3.9852 3.9852 0.0000 16 C 5.8485 6.0000 0.1515 3.9631 3.9631 0.0000 17 C 5.9181 6.0000 0.0819 4.0526 4.0526 0.0000 18 C 5.8740 6.0000 0.1260 4.0087 4.0087 0.0000 19 C 5.9236 6.0000 0.0764 4.0490 4.0490 0.0000 20 C 6.0412 6.0000 -0.0412 3.8442 3.8442 0.0000 21 C 6.0659 6.0000 -0.0659 3.8707 3.8707 0.0000 22 H 0.8719 1.0000 0.1281 0.9546 0.9545 0.0000 23 H 0.8442 1.0000 0.1558 1.0069 1.0069 0.0000 24 H 0.8423 1.0000 0.1577 0.9677 0.9677 0.0000 25 H 0.8451 1.0000 0.1549 0.9631 0.9631 0.0000 26 H 0.8531 1.0000 0.1469 0.9833 0.9833 0.0000 27 H 0.8707 1.0000 0.1293 0.9510 0.9509 0.0001 28 H 0.8534 1.0000 0.1466 0.9821 0.9821 0.0000 29 H 0.8439 1.0000 0.1561 0.9909 0.9909 0.0000 30 H 0.8750 1.0000 0.1250 0.9574 0.9574 0.0000 31 H 0.8721 1.0000 0.1279 0.9514 0.9513 0.0001 32 H 0.8633 1.0000 0.1367 0.9880 0.9880 0.0000 33 H 0.8444 1.0000 0.1556 0.9900 0.9900 0.0000 34 H 0.8954 1.0000 0.1046 0.9555 0.9555 0.0000 35 H 0.8555 1.0000 0.1445 0.9561 0.9561 0.0000 36 H 0.8634 1.0000 0.1366 0.9427 0.9427 0.0000 37 H 0.8657 1.0000 0.1343 0.9550 0.9550 0.0000 38 H 0.8890 1.0000 0.1110 0.9539 0.9539 0.0000 39 H 0.8716 1.0000 0.1284 0.9549 0.9549 0.0000 40 H 0.8716 1.0000 0.1284 0.9606 0.9606 0.0000 41 H 0.8674 1.0000 0.1326 0.9709 0.9709 0.0000 42 H 0.8820 1.0000 0.1180 0.9567 0.9567 0.0000 43 H 0.8723 1.0000 0.1277 0.9686 0.9686 -0.0000 44 H 0.8890 1.0000 0.1110 0.9563 0.9563 0.0001 45 H 0.8780 1.0000 0.1220 0.9669 0.9669 0.0000 46 H 0.8677 1.0000 0.1323 0.9430 0.9430 0.0000 47 H 0.8673 1.0000 0.1327 0.9753 0.9753 0.0000 48 H 0.8953 1.0000 0.1047 0.9579 0.9579 0.0001 49 H 0.8738 1.0000 0.1262 0.9666 0.9666 0.0000 50 H 0.8934 1.0000 0.1066 0.9592 0.9591 0.0000 51 H 0.8599 1.0000 0.1401 0.9664 0.9664 0.0000 52 H 0.8750 1.0000 0.1250 0.9617 0.9617 0.0000 53 H 0.8756 1.0000 0.1244 0.9714 0.9714 0.0000 54 C 5.9014 6.0000 0.0986 4.2472 4.2472 0.0000 55 O 8.2937 8.0000 -0.2937 2.2564 2.2562 0.0002 56 C 5.4833 6.0000 0.5167 4.3152 4.3151 0.0000 57 F 9.1574 9.0000 -0.1574 1.2037 1.2037 0.0000 58 F 9.1741 9.0000 -0.1741 1.1881 1.1881 0.0000 59 F 9.1494 9.0000 -0.1494 1.2164 1.2164 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.0993 B( 0-Fe, 3-N ) : 0.2589 B( 0-Fe, 4-N ) : 0.2555 B( 0-Fe, 5-N ) : 0.2796 B( 0-Fe, 6-N ) : 0.2697 B( 0-Fe, 7-O ) : 0.4107 B( 1-O , 2-H ) : 0.8527 B( 3-N , 8-C ) : 1.0145 B( 3-N , 13-C ) : 0.9994 B( 3-N , 18-C ) : 0.9930 B( 4-N , 11-C ) : 0.9895 B( 4-N , 12-C ) : 1.0496 B( 4-N , 19-C ) : 0.9719 B( 5-N , 9-C ) : 0.9882 B( 5-N , 17-C ) : 0.9813 B( 5-N , 21-C ) : 1.0444 B( 6-N , 15-C ) : 0.9954 B( 6-N , 16-C ) : 1.0136 B( 6-N , 20-C ) : 1.0264 B( 7-O , 54-C ) : 1.1634 B( 8-C , 22-H ) : 0.8991 B( 8-C , 23-H ) : 0.8874 B( 8-C , 24-H ) : 0.9065 B( 9-C , 10-C ) : 1.1319 B( 9-C , 34-H ) : 0.8726 B( 9-C , 35-H ) : 0.8638 B( 10-C , 11-C ) : 1.1493 B( 10-C , 36-H ) : 0.8833 B( 10-C , 37-H ) : 0.9081 B( 11-C , 38-H ) : 0.8729 B( 11-C , 39-H ) : 0.8604 B( 12-C , 25-H ) : 0.9003 B( 12-C , 26-H ) : 0.9094 B( 12-C , 27-H ) : 0.9076 B( 13-C , 14-C ) : 1.1532 B( 13-C , 44-H ) : 0.8799 B( 13-C , 45-H ) : 0.8740 B( 14-C , 15-C ) : 1.1480 B( 14-C , 46-H ) : 0.8861 B( 14-C , 47-H ) : 0.8787 B( 15-C , 48-H ) : 0.8787 B( 15-C , 49-H ) : 0.8774 B( 16-C , 17-C ) : 1.1889 B( 16-C , 50-H ) : 0.8765 B( 16-C , 51-H ) : 0.8434 B( 17-C , 52-H ) : 0.8612 B( 17-C , 53-H ) : 0.8800 B( 18-C , 19-C ) : 1.2005 B( 18-C , 42-H ) : 0.8757 B( 18-C , 43-H ) : 0.8388 B( 19-C , 40-H ) : 0.8582 B( 19-C , 41-H ) : 0.8816 B( 20-C , 28-H ) : 0.9046 B( 20-C , 29-H ) : 0.8971 B( 20-C , 30-H ) : 0.8969 B( 21-C , 31-H ) : 0.9085 B( 21-C , 32-H ) : 0.9088 B( 21-C , 33-H ) : 0.8934 B( 54-C , 55-O ) : 2.0653 B( 54-C , 56-C ) : 0.8904 B( 56-C , 57-F ) : 1.1356 B( 56-C , 58-F ) : 1.0839 B( 56-C , 59-F ) : 1.1619 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 28 sec Total time .... 208.710 sec Sum of individual times .... 205.382 sec ( 98.4%) Fock matrix formation .... 194.782 sec ( 93.3%) Split-RI-J .... 22.135 sec ( 11.4% of F) Chain of spheres X .... 140.581 sec ( 72.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 13.192 sec ( 6.8% of F) Basis function eval. .... 1.385 sec ( 10.5% of XC) Density eval. .... 2.877 sec ( 21.8% of XC) XC-Functional eval. .... 0.156 sec ( 1.2% of XC) XC-Potential eval. .... 3.483 sec ( 26.4% of XC) Diagonalization .... 4.105 sec ( 2.0%) Density matrix formation .... 0.220 sec ( 0.1%) Population analysis .... 0.272 sec ( 0.1%) Initial guess .... 0.753 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.754 sec ( 0.8%) Grid generation .... 3.496 sec ( 1.7%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2634.035955025529 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 007_Freq_OH.gbw Electron density file ... 007_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.218672, -0.025484 -1.461636) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -4.19377 -3.09058 -32.44713 Nuclear contribution : 4.30432 4.57872 37.13678 ----------------------------------------- Total Dipole Moment : 0.11056 1.48814 4.68964 ----------------------------------------- Magnitude (a.u.) : 4.92133 Magnitude (Debye) : 12.50903 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.007537 0.005901 0.005568 Rotational constants in MHz : 225.950551 176.907716 166.935077 Dipole components along the rotational axes: x,y,z [a.u.] : 4.749311 1.288309 0.061808 x,y,z [Debye]: 12.071789 3.274622 0.157102 ************************************************************ * 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 ... 60 Basis set dimensions ... 600 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 ( 1.4 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 306.1 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.1 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.7 sec) IBatch 2 (of 2): done ( 33.2 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 4.2 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 1.7 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.9 sec) Calculating energy weighted overlap derivatives ... done ( 0.3 sec) Two electron integral derivatives (RI) ... done ( 154.7 sec) Exchange-correlation integral derivatives ... done ( 221.9 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 2.3 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 273.0 sec) XC Response fock operator R(S(x)) ... done ( 97.3 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 15.3 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.058472669373 CP-SCF ITERATION 2: 0.002429559742 CP-SCF ITERATION 3: 0.000688813127 CP-SCF ITERATION 4: 0.000121700804 CP-SCF ITERATION 5: 0.000011992420 CP-SCF ITERATION 6: 0.000002307549 CP-SCF ITERATION 7: 0.000000487284 CP-SCF ITERATION 8: 0.000000068584 CP-SCF ITERATION 9: 0.000000009964 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.002711295162 CP-SCF ITERATION 2: 0.000238557489 CP-SCF ITERATION 3: 0.000039131675 CP-SCF ITERATION 4: 0.000002422564 CP-SCF ITERATION 5: 0.000000429325 CP-SCF ITERATION 6: 0.000000143687 CP-SCF ITERATION 7: 0.000000028944 CP-SCF ITERATION 8: 0.000000009529 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.010282432533 CP-SCF ITERATION 2: 0.001589013601 CP-SCF ITERATION 3: 0.000315695143 CP-SCF ITERATION 4: 0.000037251856 CP-SCF ITERATION 5: 0.000006759353 CP-SCF ITERATION 6: 0.000001597114 CP-SCF ITERATION 7: 0.000000253996 CP-SCF ITERATION 8: 0.000000046465 CP-SCF ITERATION 9: 0.000000008255 ... done ( 2408.2 sec) Forming perturbed density Hessian contributions ... done ( 5.0 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 4.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 573.4 sec) Exchange-correlation Hessian ... done ( 91.0 sec) Dipol derivatives ... done ( 14.0 sec) Total SCF Hessian time: 0 days 1 hours 10 min 44 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2515.5 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -111.92 cm**-1 ***imaginary mode*** 7: 22.51 cm**-1 8: 33.27 cm**-1 9: 49.61 cm**-1 10: 65.40 cm**-1 11: 88.35 cm**-1 12: 94.10 cm**-1 13: 121.32 cm**-1 14: 133.59 cm**-1 15: 140.89 cm**-1 16: 144.21 cm**-1 17: 155.43 cm**-1 18: 167.07 cm**-1 19: 185.59 cm**-1 20: 188.68 cm**-1 21: 197.21 cm**-1 22: 204.40 cm**-1 23: 214.36 cm**-1 24: 220.01 cm**-1 25: 238.78 cm**-1 26: 241.39 cm**-1 27: 244.31 cm**-1 28: 257.02 cm**-1 29: 267.76 cm**-1 30: 270.87 cm**-1 31: 273.27 cm**-1 32: 278.77 cm**-1 33: 282.06 cm**-1 34: 286.56 cm**-1 35: 302.51 cm**-1 36: 310.89 cm**-1 37: 316.72 cm**-1 38: 334.94 cm**-1 39: 343.98 cm**-1 40: 366.67 cm**-1 41: 384.57 cm**-1 42: 412.58 cm**-1 43: 412.83 cm**-1 44: 418.40 cm**-1 45: 424.31 cm**-1 46: 434.33 cm**-1 47: 440.24 cm**-1 48: 461.54 cm**-1 49: 464.69 cm**-1 50: 470.25 cm**-1 51: 482.52 cm**-1 52: 487.91 cm**-1 53: 503.09 cm**-1 54: 508.77 cm**-1 55: 525.79 cm**-1 56: 526.01 cm**-1 57: 574.45 cm**-1 58: 585.51 cm**-1 59: 592.90 cm**-1 60: 609.93 cm**-1 61: 718.24 cm**-1 62: 726.95 cm**-1 63: 755.19 cm**-1 64: 771.43 cm**-1 65: 801.19 cm**-1 66: 821.98 cm**-1 67: 856.34 cm**-1 68: 858.31 cm**-1 69: 861.35 cm**-1 70: 869.88 cm**-1 71: 883.41 cm**-1 72: 916.94 cm**-1 73: 935.64 cm**-1 74: 953.22 cm**-1 75: 958.38 cm**-1 76: 977.79 cm**-1 77: 985.30 cm**-1 78: 990.48 cm**-1 79: 1014.87 cm**-1 80: 1023.44 cm**-1 81: 1034.87 cm**-1 82: 1050.10 cm**-1 83: 1060.07 cm**-1 84: 1071.35 cm**-1 85: 1084.68 cm**-1 86: 1092.65 cm**-1 87: 1112.13 cm**-1 88: 1120.57 cm**-1 89: 1122.60 cm**-1 90: 1132.82 cm**-1 91: 1143.90 cm**-1 92: 1149.45 cm**-1 93: 1150.59 cm**-1 94: 1151.94 cm**-1 95: 1165.53 cm**-1 96: 1174.06 cm**-1 97: 1200.96 cm**-1 98: 1215.80 cm**-1 99: 1218.58 cm**-1 100: 1222.86 cm**-1 101: 1228.26 cm**-1 102: 1241.37 cm**-1 103: 1256.43 cm**-1 104: 1262.27 cm**-1 105: 1274.48 cm**-1 106: 1281.94 cm**-1 107: 1289.64 cm**-1 108: 1306.25 cm**-1 109: 1319.72 cm**-1 110: 1320.92 cm**-1 111: 1330.32 cm**-1 112: 1339.78 cm**-1 113: 1355.04 cm**-1 114: 1365.86 cm**-1 115: 1370.81 cm**-1 116: 1375.95 cm**-1 117: 1394.12 cm**-1 118: 1400.45 cm**-1 119: 1401.15 cm**-1 120: 1411.51 cm**-1 121: 1412.62 cm**-1 122: 1413.83 cm**-1 123: 1417.63 cm**-1 124: 1420.81 cm**-1 125: 1424.18 cm**-1 126: 1428.33 cm**-1 127: 1428.91 cm**-1 128: 1432.54 cm**-1 129: 1434.49 cm**-1 130: 1437.42 cm**-1 131: 1440.93 cm**-1 132: 1442.77 cm**-1 133: 1444.82 cm**-1 134: 1446.18 cm**-1 135: 1449.31 cm**-1 136: 1450.32 cm**-1 137: 1454.43 cm**-1 138: 1455.99 cm**-1 139: 1456.33 cm**-1 140: 1461.38 cm**-1 141: 1463.85 cm**-1 142: 1466.52 cm**-1 143: 1469.06 cm**-1 144: 1473.47 cm**-1 145: 1477.39 cm**-1 146: 1788.44 cm**-1 147: 3005.44 cm**-1 148: 3009.01 cm**-1 149: 3010.04 cm**-1 150: 3013.61 cm**-1 151: 3014.51 cm**-1 152: 3015.99 cm**-1 153: 3016.67 cm**-1 154: 3017.68 cm**-1 155: 3020.21 cm**-1 156: 3025.54 cm**-1 157: 3051.29 cm**-1 158: 3052.58 cm**-1 159: 3053.64 cm**-1 160: 3057.42 cm**-1 161: 3100.73 cm**-1 162: 3101.14 cm**-1 163: 3118.37 cm**-1 164: 3123.03 cm**-1 165: 3125.81 cm**-1 166: 3126.21 cm**-1 167: 3127.09 cm**-1 168: 3137.81 cm**-1 169: 3139.00 cm**-1 170: 3139.51 cm**-1 171: 3142.69 cm**-1 172: 3144.06 cm**-1 173: 3154.89 cm**-1 174: 3163.10 cm**-1 175: 3188.45 cm**-1 176: 3189.44 cm**-1 177: 3196.55 cm**-1 178: 3208.43 cm**-1 179: 3875.74 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 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0.000958 0.014426 0.012454 0.000051 113 -0.006511 -0.000752 -0.001983 -0.030806 -0.026074 -0.000265 114 0.000131 -0.000039 0.000085 0.000763 0.000096 -0.000061 115 0.000667 -0.000100 0.000409 0.003931 0.000926 0.000700 116 -0.000036 0.000018 -0.000044 0.000212 -0.000009 0.000044 117 -0.001003 0.000060 -0.000402 -0.002254 -0.001919 -0.001899 118 0.000850 -0.000081 0.000389 0.002089 0.001573 -0.000230 119 -0.002307 0.000144 -0.000908 -0.003857 -0.003761 -0.004348 120 -0.000047 0.000200 -0.000689 0.001226 0.000127 0.000229 121 -0.000416 0.001973 -0.006421 0.008903 0.000742 0.000474 122 -0.000327 0.001491 -0.004926 0.007270 0.000643 0.000184 123 0.000822 -0.004390 0.014723 -0.021281 -0.001914 0.000378 124 0.000404 -0.001859 0.006256 -0.009109 -0.000787 -0.000072 125 -0.001613 0.008893 -0.029734 0.037024 0.003166 -0.000145 126 0.000965 -0.000586 0.002176 -0.001142 0.000008 0.000570 127 0.000191 -0.000109 0.000490 -0.000030 0.000020 0.000238 128 -0.000028 -0.000158 0.000586 -0.000048 0.000017 0.000316 129 0.001054 0.000111 -0.000349 -0.002144 -0.000097 0.002675 130 0.000439 -0.000158 0.000554 -0.001715 -0.000125 0.000189 131 -0.003361 -0.000725 0.002347 0.007559 0.000418 -0.006328 132 0.001167 0.001587 -0.005621 0.000396 0.000180 0.000612 133 -0.000077 -0.000075 0.000465 -0.000054 -0.000006 -0.000255 134 -0.000143 0.000062 -0.000123 0.000006 -0.000012 -0.000027 135 0.000698 -0.000261 -0.001031 -0.000044 0.000021 -0.000181 136 -0.000868 0.000640 0.000556 0.000023 -0.000037 -0.000156 137 -0.003411 0.001749 0.002456 0.000225 -0.000096 -0.000638 138 -0.002052 0.002073 0.003098 -0.000024 0.000059 0.000108 139 0.001952 -0.002480 -0.003960 -0.000017 -0.000032 -0.000189 140 -0.001175 0.001349 0.002044 -0.000005 0.000022 0.000092 141 0.001761 -0.001019 -0.002161 0.000038 0.000021 -0.000068 142 -0.001599 0.002327 0.003661 -0.000058 -0.000034 0.000027 143 -0.011651 0.015835 0.024985 -0.000395 -0.000303 -0.000100 144 -0.001503 0.000755 0.000160 -0.000026 -0.000022 0.000056 145 -0.009914 0.005536 0.001655 -0.000037 -0.000387 -0.000547 146 0.000321 -0.000511 -0.000124 -0.000018 0.000030 0.000015 147 0.003430 0.000259 -0.000507 0.000034 -0.000008 0.000080 148 -0.017628 0.000362 0.000923 -0.000061 0.000057 0.000171 149 -0.055453 -0.000359 0.002271 -0.000188 0.000216 0.000238 150 -0.077134 -0.001545 -0.000503 -0.000126 0.000402 -0.000421 151 -0.184403 -0.003701 -0.001128 -0.000417 0.001624 -0.000539 152 0.018025 0.000775 0.000252 0.000052 -0.000132 0.000284 153 -0.224945 -0.001843 -0.000511 -0.000588 0.002826 0.000321 154 -0.305712 -0.001698 -0.000469 -0.000625 0.002355 0.000403 155 -0.863217 -0.004105 -0.001134 -0.001966 0.008503 0.001650 156 0.065616 0.007780 0.002199 0.001369 -0.008340 -0.000370 157 -0.009880 -0.001078 -0.000297 -0.000133 0.000665 -0.000145 158 -0.048825 -0.006122 -0.001748 -0.001077 0.006865 0.000199 159 -0.070830 -0.012423 -0.003674 -0.002507 0.016178 0.000031 160 -0.081515 -0.016078 -0.004747 -0.003403 0.022507 -0.000118 161 -0.186702 -0.035638 -0.010510 -0.006830 0.043302 0.000026 162 0.000007 0.000006 -0.000208 -0.000023 0.000033 -0.000154 163 -0.000003 0.000142 0.000298 -0.000058 0.000039 0.000253 164 -0.000025 -0.000095 0.000212 -0.000014 0.000155 0.000345 165 -0.000011 0.000135 -0.000047 0.000002 -0.000003 0.000100 166 -0.000007 0.000109 -0.000268 0.000027 -0.000007 -0.000105 167 0.000015 -0.000053 -0.000349 0.000014 -0.000026 -0.000078 168 0.000004 -0.000030 -0.000013 -0.000036 0.000331 0.000060 169 0.000002 -0.000034 0.000004 -0.000080 0.000197 -0.000024 170 -0.000012 0.000020 -0.000080 -0.000001 -0.000110 0.000093 171 -0.000004 0.000004 0.000006 -0.000029 0.000001 -0.000007 172 -0.000001 0.000003 -0.000014 0.000034 -0.000023 0.000016 173 0.000005 0.000002 0.000015 0.000012 -0.000005 -0.000011 174 -0.000001 0.000022 0.000027 0.000007 -0.000012 -0.000022 175 -0.000005 -0.000033 -0.000002 0.000036 -0.000159 0.000001 176 0.000009 0.000042 0.000027 0.000036 -0.000236 -0.000015 177 -0.000004 0.000004 0.000001 0.000002 -0.000036 -0.000001 178 -0.000002 -0.000000 0.000000 0.000014 -0.000006 0.000008 179 0.000007 -0.000002 0.000008 0.000007 0.000035 -0.000044 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 22.51 0.544155 ( 0.536718 -0.214120 0.458520) 8: 33.27 0.223045 ( -0.239058 0.407302 0.001098) 9: 49.61 1.966669 ( 0.539508 -1.264429 0.277165) 10: 65.40 3.016524 ( 1.078877 -1.305983 -0.383346) 11: 88.35 7.228932 ( 2.370035 1.265817 -0.097842) 12: 94.10 9.572552 ( 1.463956 -2.083987 1.756810) 13: 121.32 2.005962 ( -0.217570 -0.640297 -1.244446) 14: 133.59 3.690252 ( -0.397759 -1.057032 -1.553938) 15: 140.89 1.729467 ( -1.273967 -0.323371 -0.043677) 16: 144.21 3.431388 ( 1.487490 0.265951 -1.071463) 17: 155.43 16.442491 ( -1.708340 2.676636 2.521842) 18: 167.07 15.891118 ( 2.917112 -1.095288 2.486346) 19: 185.59 3.475755 ( -0.792456 1.622913 0.462515) 20: 188.68 6.092288 ( -0.836350 -1.993997 1.190287) 21: 197.21 4.540106 ( 0.878371 -1.058351 1.627410) 22: 204.40 1.928155 ( 0.774550 -0.413749 -1.075657) 23: 214.36 28.589290 ( 2.990936 -3.541706 -2.664566) 24: 220.01 37.021389 ( -3.681228 3.722747 -3.100177) 25: 238.78 34.982905 ( -3.076883 -2.249229 -4.522904) 26: 241.39 38.766763 ( 1.895727 5.805442 -1.212364) 27: 244.31 27.268589 ( 4.618605 -1.874446 -1.556768) 28: 257.02 12.642033 ( -2.583204 -2.349277 0.670814) 29: 267.76 25.112825 ( -3.987328 -2.739695 1.306945) 30: 270.87 7.387745 ( -0.383002 -1.225643 -2.395590) 31: 273.27 24.640215 ( -4.328471 -1.541831 1.878114) 32: 278.77 7.949079 ( -1.896740 -0.461133 -2.034407) 33: 282.06 2.588578 ( -0.158855 1.397731 0.780827) 34: 286.56 25.751312 ( 0.639587 2.348782 -4.452580) 35: 302.51 52.071943 ( 2.925841 1.215861 -6.483293) 36: 310.89 2.135012 ( 1.180031 0.325802 0.797742) 37: 316.72 1.058114 ( 0.156905 -0.013981 1.016513) 38: 334.94 54.355845 ( -0.174623 3.993563 -6.194901) 39: 343.98 9.277566 ( -2.627568 0.790088 1.322578) 40: 366.67 164.664702 ( 4.964542 3.550988 -11.287538) 41: 384.57 11.766282 ( -1.365759 3.067048 -0.702994) 42: 412.58 8.942941 ( -0.566116 0.366455 2.913445) 43: 412.83 79.750166 ( -6.342663 -1.850730 6.007961) 44: 418.40 60.729382 ( -1.804723 -1.991262 7.314864) 45: 424.31 13.385798 ( 1.973351 -0.312105 -3.065008) 46: 434.33 0.461553 ( -0.342146 0.181483 0.558170) 47: 440.24 53.815493 ( -2.806374 -0.959848 6.709579) 48: 461.54 28.616968 ( 0.434860 -0.657522 5.291080) 49: 464.69 17.752489 ( 0.046657 3.675516 -2.059344) 50: 470.25 6.430469 ( 1.763092 0.900127 -1.584849) 51: 482.52 33.969233 ( -3.947837 -4.169458 0.999720) 52: 487.91 32.306930 ( -2.397897 -1.104390 -5.033621) 53: 503.09 20.008762 ( 2.374508 3.206418 2.022216) 54: 508.77 8.116788 ( -1.567816 -0.309820 -2.358549) 55: 525.79 7.376557 ( 1.026771 -2.478613 0.422821) 56: 526.01 8.955663 ( 2.073795 1.946918 -0.929810) 57: 574.45 35.648983 ( 3.601309 -0.905846 4.675361) 58: 585.51 13.459645 ( -0.796469 0.897925 3.466845) 59: 592.90 80.658915 ( -0.637137 -4.336948 -7.838613) 60: 609.93 36.405329 ( -0.393288 -1.004182 -5.936520) 61: 718.24 36.646489 ( -3.354880 4.841359 1.397323) 62: 726.95 68.312178 ( 4.672200 -2.060939 6.498866) 63: 755.19 0.308917 ( 0.365647 -0.358248 -0.216512) 64: 771.43 0.426339 ( 0.506800 0.231652 -0.340338) 65: 801.19 36.083675 ( -3.618949 -4.497057 1.662337) 66: 821.98 116.502968 ( 8.507893 6.636022 -0.286245) 67: 856.34 38.369212 ( 5.346876 -1.766942 2.580320) 68: 858.31 0.219881 ( 0.031557 -0.218094 0.413908) 69: 861.35 0.519103 ( -0.439421 -0.258510 -0.509102) 70: 869.88 0.414384 ( 0.325077 0.535292 -0.148898) 71: 883.41 2.889000 ( -1.424037 -0.916518 0.145309) 72: 916.94 44.765840 ( -4.230228 5.161957 -0.474563) 73: 935.64 1.122189 ( -1.029012 -0.103771 0.229250) 74: 953.22 3.406551 ( 1.180721 -1.412911 0.127013) 75: 958.38 0.463288 ( -0.057032 -0.676381 -0.050441) 76: 977.79 9.283454 ( -1.686415 1.804656 1.784005) 77: 985.30 98.532036 ( 6.780387 -7.239049 0.393138) 78: 990.48 21.281167 ( -0.911861 -4.502408 0.421895) 79: 1014.87 122.558300 ( -6.944306 8.306940 2.308605) 80: 1023.44 54.389356 ( 5.360266 5.064364 0.095533) 81: 1034.87 10.259004 ( -2.724246 0.964765 1.380840) 82: 1050.10 35.949787 ( -4.575605 -3.855980 0.380851) 83: 1060.07 31.819687 ( -1.077605 0.014830 -5.536988) 84: 1071.35 4.325096 ( 1.276430 -1.609226 0.325906) 85: 1084.68 4.664142 ( -1.165729 0.269496 -1.797940) 86: 1092.65 37.716055 ( 4.737408 3.907559 -0.063280) 87: 1112.13 0.588323 ( 0.581538 0.133948 0.481866) 88: 1120.57 0.344517 ( -0.233400 -0.480267 -0.243690) 89: 1122.60 0.386217 ( -0.117249 0.124702 -0.597427) 90: 1132.82 78.639499 ( 0.638415 -2.920175 8.348922) 91: 1143.90 0.677883 ( -0.552216 -0.575194 -0.205163) 92: 1149.45 1.207729 ( -0.760063 -0.425364 -0.670148) 93: 1150.59 16.991511 ( -0.654182 -2.357924 3.317190) 94: 1151.94 319.515276 ( 12.443401 12.832649 0.012461) 95: 1165.53 16.553955 ( 0.250661 -0.663066 4.006428) 96: 1174.06 44.875771 ( -4.932926 -4.315629 -1.384685) 97: 1200.96 6.624689 ( -0.124588 1.316704 -2.208044) 98: 1215.80 261.082504 ( 6.475776 -7.586160 12.712081) 99: 1218.58 154.515335 ( -6.442322 6.505468 -8.407777) 100: 1222.86 5.870127 ( -2.280307 -0.818487 -0.020149) 101: 1228.26 12.138113 ( 0.630479 -2.272290 -2.564627) 102: 1241.37 795.277426 ( -5.780872 8.531359 26.250235) 103: 1256.43 10.736193 ( -2.910927 -1.458736 0.367133) 104: 1262.27 5.961821 ( 1.708295 1.739061 -0.138621) 105: 1274.48 0.844232 ( -0.798768 -0.341534 0.299260) 106: 1281.94 1.172320 ( 0.984117 0.266998 -0.364069) 107: 1289.64 1.930089 ( -0.706782 -1.196043 0.005373) 108: 1306.25 29.049081 ( -0.969738 1.038724 5.199014) 109: 1319.72 3.699975 ( -1.661450 -0.899572 0.361014) 110: 1320.92 0.760930 ( 0.438179 0.752890 -0.045669) 111: 1330.32 9.366631 ( 1.661131 -1.924052 1.704494) 112: 1339.78 25.287963 ( 1.386558 -2.374357 -4.210445) 113: 1355.04 8.095397 ( 0.606844 -2.563841 1.074177) 114: 1365.86 5.804264 ( 1.848457 -1.364329 0.725314) 115: 1370.81 6.654992 ( -0.004812 2.427460 -0.873158) 116: 1375.95 4.038158 ( -1.612311 1.145189 -0.356585) 117: 1394.12 6.759776 ( 1.044554 -2.330218 -0.488638) 118: 1400.45 7.915011 ( -2.473020 -1.300423 -0.328754) 119: 1401.15 10.492348 ( -1.365475 2.787174 0.927086) 120: 1411.51 3.263805 ( -0.985015 1.277324 -0.813630) 121: 1412.62 25.124485 ( -5.001680 0.141175 -0.296237) 122: 1413.83 7.998437 ( -1.440757 2.386181 0.478330) 123: 1417.63 42.981681 ( -2.951752 5.787898 0.876973) 124: 1420.81 12.529294 ( -1.359878 -3.155886 -0.848770) 125: 1424.18 12.418790 ( -2.864333 -0.520000 1.985948) 126: 1428.33 1.281499 ( 0.915272 0.666112 0.008398) 127: 1428.91 1.549867 ( -0.876515 -0.362589 -0.806299) 128: 1432.54 8.167196 ( 1.036195 1.582406 -2.142309) 129: 1434.49 1.465427 ( -0.981270 0.219577 -0.674035) 130: 1437.42 29.033005 ( 0.497734 -0.907111 -5.287950) 131: 1440.93 17.759124 ( 0.211571 -2.350922 -3.491064) 132: 1442.77 19.602865 ( 1.091723 1.287904 -4.092959) 133: 1444.82 273.971726 ( -3.648472 5.916880 15.021681) 134: 1446.18 48.512908 ( -0.560517 5.290806 4.495120) 135: 1449.31 1.943573 ( 1.147571 -0.746265 0.264088) 136: 1450.32 6.836208 ( -0.235514 0.345153 -2.581010) 137: 1454.43 37.589899 ( -5.872322 1.396161 -1.075395) 138: 1455.99 38.516932 ( 1.968981 -5.514887 2.055740) 139: 1456.33 29.790918 ( -5.017136 -1.758410 1.235823) 140: 1461.38 17.703652 ( 2.813773 1.769977 -2.579440) 141: 1463.85 17.384896 ( -0.775012 -3.777645 -1.585450) 142: 1466.52 3.606305 ( 0.590224 0.535067 -1.723846) 143: 1469.06 53.240788 ( 5.150521 0.967779 5.077039) 144: 1473.47 13.592590 ( -0.269157 3.676539 -0.056625) 145: 1477.39 41.716667 ( -1.745948 -2.123047 5.844742) 146: 1788.44 966.301504 ( 14.327803 -16.150942 -22.364316) 147: 3005.44 72.296411 ( 8.195424 0.100495 -2.263036) 148: 3009.01 59.735969 ( 0.652524 -6.989634 -3.233451) 149: 3010.04 43.914351 ( 6.104442 1.606551 -2.017211) 150: 3013.61 17.882798 ( -2.629457 -3.095151 -1.178473) 151: 3014.51 41.497355 ( -2.256095 -5.587955 -2.276433) 152: 3015.99 61.409310 ( 1.884142 -6.536014 3.890994) 153: 3016.67 112.274910 ( 9.717080 4.032480 1.261891) 154: 3017.68 51.722558 ( -2.838199 6.285586 -2.039263) 155: 3020.21 51.922508 ( -6.050881 2.575176 -2.945812) 156: 3025.54 58.105188 ( 3.297322 6.519043 -2.175991) 157: 3051.29 52.033344 ( 4.609188 5.534417 0.398693) 158: 3052.58 38.388103 ( 5.853302 1.644565 -1.192631) 159: 3053.64 17.122386 ( 1.663316 -3.672643 -0.931374) 160: 3057.42 24.425589 ( -3.152134 3.799133 0.237134) 161: 3100.73 4.062862 ( -0.097232 0.109217 -2.010343) 162: 3101.14 8.616026 ( -1.610030 1.814128 -1.653109) 163: 3118.37 4.857607 ( -0.988527 0.328495 1.942296) 164: 3123.03 1.918104 ( -0.508051 1.198775 -0.472152) 165: 3125.81 9.759467 ( -0.098116 1.268745 2.853091) 166: 3126.21 14.510069 ( 1.981702 -1.889588 2.648090) 167: 3127.09 4.567300 ( -0.325559 -0.609546 -2.022317) 168: 3137.81 6.418402 ( -2.203088 1.147698 0.497588) 169: 3139.00 3.813494 ( -0.395029 0.753441 -1.757775) 170: 3139.51 9.286582 ( -0.720268 1.945244 -2.232448) 171: 3142.69 5.657955 ( 1.159268 2.075563 0.078056) 172: 3144.06 30.928468 ( 0.273013 -0.101678 -5.553701) 173: 3154.89 8.257336 ( 1.598081 1.422648 -1.918214) 174: 3163.10 2.074344 ( -0.459422 0.096644 1.361593) 175: 3188.45 2.033439 ( 1.039300 -0.723689 0.655415) 176: 3189.44 8.200256 ( 1.476173 -1.254974 2.108603) 177: 3196.55 9.568300 ( 3.091666 0.086211 0.049677) 178: 3208.43 5.854352 ( -0.113169 -2.302030 0.736344) 179: 3875.74 174.035195 ( -3.276019 -4.326118 -12.024458) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 173 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 442.31 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. 22.51 E(vib) ... 0.56 freq. 33.27 E(vib) ... 0.55 freq. 49.61 E(vib) ... 0.52 freq. 65.40 E(vib) ... 0.50 freq. 88.35 E(vib) ... 0.48 freq. 94.10 E(vib) ... 0.47 freq. 121.32 E(vib) ... 0.44 freq. 133.59 E(vib) ... 0.42 freq. 140.89 E(vib) ... 0.41 freq. 144.21 E(vib) ... 0.41 freq. 155.43 E(vib) ... 0.40 freq. 167.07 E(vib) ... 0.39 freq. 185.59 E(vib) ... 0.37 freq. 188.68 E(vib) ... 0.36 freq. 197.21 E(vib) ... 0.35 freq. 204.40 E(vib) ... 0.35 freq. 214.36 E(vib) ... 0.34 freq. 220.01 E(vib) ... 0.33 freq. 238.78 E(vib) ... 0.32 freq. 241.39 E(vib) ... 0.31 freq. 244.31 E(vib) ... 0.31 freq. 257.02 E(vib) ... 0.30 freq. 267.76 E(vib) ... 0.29 freq. 270.87 E(vib) ... 0.29 freq. 273.27 E(vib) ... 0.29 freq. 278.77 E(vib) ... 0.28 freq. 282.06 E(vib) ... 0.28 freq. 286.56 E(vib) ... 0.27 freq. 302.51 E(vib) ... 0.26 freq. 310.89 E(vib) ... 0.26 freq. 316.72 E(vib) ... 0.25 freq. 334.94 E(vib) ... 0.24 freq. 343.98 E(vib) ... 0.23 freq. 366.67 E(vib) ... 0.22 freq. 384.57 E(vib) ... 0.20 freq. 412.58 E(vib) ... 0.19 freq. 412.83 E(vib) ... 0.19 freq. 418.40 E(vib) ... 0.18 freq. 424.31 E(vib) ... 0.18 freq. 434.33 E(vib) ... 0.17 freq. 440.24 E(vib) ... 0.17 freq. 461.54 E(vib) ... 0.16 freq. 464.69 E(vib) ... 0.16 freq. 470.25 E(vib) ... 0.16 freq. 482.52 E(vib) ... 0.15 freq. 487.91 E(vib) ... 0.15 freq. 503.09 E(vib) ... 0.14 freq. 508.77 E(vib) ... 0.14 freq. 525.79 E(vib) ... 0.13 freq. 526.01 E(vib) ... 0.13 freq. 574.45 E(vib) ... 0.11 freq. 585.51 E(vib) ... 0.11 freq. 592.90 E(vib) ... 0.10 freq. 609.93 E(vib) ... 0.10 freq. 718.24 E(vib) ... 0.07 freq. 726.95 E(vib) ... 0.06 freq. 755.19 E(vib) ... 0.06 freq. 771.43 E(vib) ... 0.05 freq. 801.19 E(vib) ... 0.05 freq. 821.98 E(vib) ... 0.05 freq. 856.34 E(vib) ... 0.04 freq. 858.31 E(vib) ... 0.04 freq. 861.35 E(vib) ... 0.04 freq. 869.88 E(vib) ... 0.04 freq. 883.41 E(vib) ... 0.04 freq. 916.94 E(vib) ... 0.03 freq. 935.64 E(vib) ... 0.03 freq. 953.22 E(vib) ... 0.03 freq. 958.38 E(vib) ... 0.03 freq. 977.79 E(vib) ... 0.03 freq. 985.30 E(vib) ... 0.02 freq. 990.48 E(vib) ... 0.02 freq. 1014.87 E(vib) ... 0.02 freq. 1023.44 E(vib) ... 0.02 freq. 1034.87 E(vib) ... 0.02 freq. 1050.10 E(vib) ... 0.02 freq. 1060.07 E(vib) ... 0.02 freq. 1071.35 E(vib) ... 0.02 freq. 1084.68 E(vib) ... 0.02 freq. 1092.65 E(vib) ... 0.02 freq. 1112.13 E(vib) ... 0.01 freq. 1120.57 E(vib) ... 0.01 freq. 1122.60 E(vib) ... 0.01 freq. 1132.82 E(vib) ... 0.01 freq. 1143.90 E(vib) ... 0.01 freq. 1149.45 E(vib) ... 0.01 freq. 1150.59 E(vib) ... 0.01 freq. 1151.94 E(vib) ... 0.01 freq. 1165.53 E(vib) ... 0.01 freq. 1174.06 E(vib) ... 0.01 freq. 1200.96 E(vib) ... 0.01 freq. 1215.80 E(vib) ... 0.01 freq. 1218.58 E(vib) ... 0.01 freq. 1222.86 E(vib) ... 0.01 freq. 1228.26 E(vib) ... 0.01 freq. 1241.37 E(vib) ... 0.01 freq. 1256.43 E(vib) ... 0.01 freq. 1262.27 E(vib) ... 0.01 freq. 1274.48 E(vib) ... 0.01 freq. 1281.94 E(vib) ... 0.01 freq. 1289.64 E(vib) ... 0.01 freq. 1306.25 E(vib) ... 0.01 freq. 1319.72 E(vib) ... 0.01 freq. 1320.92 E(vib) ... 0.01 freq. 1330.32 E(vib) ... 0.01 freq. 1339.78 E(vib) ... 0.01 freq. 1355.04 E(vib) ... 0.01 freq. 1365.86 E(vib) ... 0.01 freq. 1370.81 E(vib) ... 0.01 freq. 1375.95 E(vib) ... 0.01 freq. 1394.12 E(vib) ... 0.00 freq. 1400.45 E(vib) ... 0.00 freq. 1401.15 E(vib) ... 0.00 freq. 1411.51 E(vib) ... 0.00 freq. 1412.62 E(vib) ... 0.00 freq. 1413.83 E(vib) ... 0.00 freq. 1417.63 E(vib) ... 0.00 freq. 1420.81 E(vib) ... 0.00 freq. 1424.18 E(vib) ... 0.00 freq. 1428.33 E(vib) ... 0.00 freq. 1428.91 E(vib) ... 0.00 freq. 1432.54 E(vib) ... 0.00 freq. 1434.49 E(vib) ... 0.00 freq. 1437.42 E(vib) ... 0.00 freq. 1440.93 E(vib) ... 0.00 freq. 1442.77 E(vib) ... 0.00 freq. 1444.82 E(vib) ... 0.00 freq. 1446.18 E(vib) ... 0.00 freq. 1449.31 E(vib) ... 0.00 freq. 1450.32 E(vib) ... 0.00 freq. 1454.43 E(vib) ... 0.00 freq. 1455.99 E(vib) ... 0.00 freq. 1456.33 E(vib) ... 0.00 freq. 1461.38 E(vib) ... 0.00 freq. 1463.85 E(vib) ... 0.00 freq. 1466.52 E(vib) ... 0.00 freq. 1469.06 E(vib) ... 0.00 freq. 1473.47 E(vib) ... 0.00 freq. 1477.39 E(vib) ... 0.00 freq. 1788.44 E(vib) ... 0.00 freq. 3005.44 E(vib) ... 0.00 freq. 3009.01 E(vib) ... 0.00 freq. 3010.04 E(vib) ... 0.00 freq. 3013.61 E(vib) ... 0.00 freq. 3014.51 E(vib) ... 0.00 freq. 3015.99 E(vib) ... 0.00 freq. 3016.67 E(vib) ... 0.00 freq. 3017.68 E(vib) ... 0.00 freq. 3020.21 E(vib) ... 0.00 freq. 3025.54 E(vib) ... 0.00 freq. 3051.29 E(vib) ... 0.00 freq. 3052.58 E(vib) ... 0.00 freq. 3053.64 E(vib) ... 0.00 freq. 3057.42 E(vib) ... 0.00 freq. 3100.73 E(vib) ... 0.00 freq. 3101.14 E(vib) ... 0.00 freq. 3118.37 E(vib) ... 0.00 freq. 3123.03 E(vib) ... 0.00 freq. 3125.81 E(vib) ... 0.00 freq. 3126.21 E(vib) ... 0.00 freq. 3127.09 E(vib) ... 0.00 freq. 3137.81 E(vib) ... 0.00 freq. 3139.00 E(vib) ... 0.00 freq. 3139.51 E(vib) ... 0.00 freq. 3142.69 E(vib) ... 0.00 freq. 3144.06 E(vib) ... 0.00 freq. 3154.89 E(vib) ... 0.00 freq. 3163.10 E(vib) ... 0.00 freq. 3188.45 E(vib) ... 0.00 freq. 3189.44 E(vib) ... 0.00 freq. 3196.55 E(vib) ... 0.00 freq. 3208.43 E(vib) ... 0.00 freq. 3875.74 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -2634.03595503 Eh Zero point energy ... 0.51122714 Eh 320.80 kcal/mol Thermal vibrational correction ... 0.02598028 Eh 16.30 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 -2633.49591506 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02881282 Eh 18.08 kcal/mol Non-thermal (ZPE) correction 0.51122714 Eh 320.80 kcal/mol ----------------------------------------------------------------------- Total correction 0.54003996 Eh 338.88 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2633.49591506 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2633.49497086 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: 0.007537 0.005901 0.005568 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00169175 Eh 1.06 kcal/mol Vibrational entropy ... 0.04483420 Eh 28.13 kcal/mol Rotational entropy ... 0.01669189 Eh 10.47 kcal/mol Translational entropy ... 0.02097701 Eh 13.16 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.08419484 Eh 52.83 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2633.49497086 Eh Total entropy correction ... -0.08419484 Eh -52.83 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2633.57916570 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.45678933 Eh 286.64 kcal/mol Timings for individual modules: Sum of individual times ... 4469.941 sec (= 74.499 min) GTO integral calculation ... 5.770 sec (= 0.096 min) 0.1 % SCF iterations ... 212.411 sec (= 3.540 min) 4.8 % Analytical frequency calculation... 4251.761 sec (= 70.863 min) 95.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 14 minutes 40 seconds 146 msec