***************** * 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 MORead 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> %MOInp "007_Opt_OH+.gbw" | 12> | 13> * xyz 2 3 | 14> Fe -0.00469547935191 0.00103573130607 -0.04081004526846 newGTO "def2-TZVPP" end | 15> O 0.07086449745885 -0.07387549656989 1.69010633277455 newGTO "def2-TZVP" end | 16> H -0.50773011770035 0.48975678083933 2.21667646967273 newGTO "def2-TZVP" end | 17> N 2.1064077854292 0.01316870785358 0.1181502939257 newGTO "def2-TZVP" end | 18> N 0.25101627408764 2.13669606863901 0.00612016837419 newGTO "def2-TZVP" end | 19> N -2.15515171499367 0.1047210298504 0.02472381144453 newGTO "def2-TZVP" end | 20> N -0.35685513524209 -2.08447888765312 0.11471977462828 newGTO "def2-TZVP" end | 21> O -0.06383373435996 0.02124802720969 -1.88696456239849 newGTO "def2-TZVP" end | 22> C 2.79777567947294 0.11269657144865 -1.17931962752559 | 23> C -2.56169238735828 1.00833698625278 1.12866715094145 | 24> C -2.06179834452002 2.43335934910913 1.03532287544314 | 25> C -0.5725898302244 2.69167068209483 1.11021740794609 | 26> C -0.07393675426791 2.82842114346348 -1.25280670221806 | 27> C 2.6291608269893 -1.1524402823235 0.86261577625283 | 28> C 2.12051076114367 -2.49848005733088 0.4073140594457 | 29> C 0.70988592200715 -2.78263951244971 0.86410723963465 | 30> C -1.60139305690466 -2.13884819260551 0.91425743228096 | 31> C -2.65398283105752 -1.27501672591309 0.29813267412251 | 32> C 2.36516347610549 1.23089902505985 0.91742095612267 | 33> C 1.69163918627612 2.40717618099559 0.28823871197242 | 34> C -0.56496915833916 -2.76578942338789 -1.17422267115503 | 35> C -2.7903548021444 0.55512508887342 -1.22625366463679 | 36> H 3.86445596369102 0.3247986685087 -0.99205541683918 | 37> H 2.69647884573252 -0.82662049958112 -1.72831965624903 | 38> H 2.38080717720185 0.92049512946643 -1.79002797844616 | 39> H 0.52527578531481 2.41902164885285 -2.07205584346351 | 40> H -1.13263622741915 2.73186861532153 -1.50460896972781 | 41> H 0.1607018583211 3.89970774815711 -1.13012275129702 | 42> H -1.30417709241504 -2.23963190371865 -1.786601498 | 43> H 0.37626885446557 -2.82238173592796 -1.72726542036272 | 44> H -0.93657511038526 -3.7856017479721 -0.97627668166671 | 45> H -3.8834821990274 0.56052560274179 -1.07877977836844 | 46> H -2.47090692360407 1.56335705480627 -1.5001747120722 | 47> H -2.54631810986404 -0.13237513003655 -2.04029767951671 | 48> H -3.66503511812825 1.03143040266564 1.12853458655546 | 49> H -2.284833071931 0.53567710200595 2.08278653352179 | 50> H -2.4976621796598 2.95887127991725 1.90090302451632 | 51> H -2.49684926011591 2.93418564497068 0.15850337610151 | 52> H -0.4150761710588 3.78403007313446 1.10194111667572 | 53> H -0.14743236538397 2.33744791875185 2.06030584375212 | 54> H 1.77336667041249 3.28513875609921 0.94674877213614 | 55> H 2.18039622055664 2.6731322444025 -0.65599911105831 | 56> H 3.45335969825085 1.40432907644938 0.96369758645557 | 57> H 2.00763961754056 1.05447352642264 1.93745946083071 | 58> H 3.72856299252005 -1.11136295757059 0.77555058073719 | 59> H 2.37558819998184 -1.00888532685144 1.92110311691599 | 60> H 2.76272132301096 -3.25423676789929 0.88580162195878 | 61> H 2.24813845115096 -2.6487267657934 -0.67629869791553 | 62> H 0.49460678282325 -3.86169548365945 0.78366511978356 | 63> H 0.60775471551993 -2.50239713646381 1.92051152651082 | 64> H -1.95467236390258 -3.18290881481374 0.95847244478794 | 65> H -1.36357791054741 -1.82176989909109 1.93461219494344 | 66> H -3.53098885462108 -1.21968618135743 0.96050749932294 | 67> H -3.00054452860445 -1.70226150443575 -0.6497769573853 | 68> C 0.29921653396826 -0.48045735252893 -3.02488633919758 | 69> O 1.14514307985358 -1.30873351113385 -3.25228422256752 | 70> C -0.55309901709646 0.04447969855256 -4.20882838474392 | 71> F -0.88487121198561 1.32408164485383 -4.0800542025174 | 72> F -1.68457018564893 -0.67004868683857 -4.26696221334612 | 73> F 0.09233929726831 -0.11415929994507 -5.34760882214571 | 74> * | 75> | 76> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.004695 0.001036 -0.040810 O 0.070864 -0.073875 1.690106 H -0.507730 0.489757 2.216676 N 2.106408 0.013169 0.118150 N 0.251016 2.136696 0.006120 N -2.155152 0.104721 0.024724 N -0.356855 -2.084479 0.114720 O -0.063834 0.021248 -1.886965 C 2.797776 0.112697 -1.179320 C -2.561692 1.008337 1.128667 C -2.061798 2.433359 1.035323 C -0.572590 2.691671 1.110217 C -0.073937 2.828421 -1.252807 C 2.629161 -1.152440 0.862616 C 2.120511 -2.498480 0.407314 C 0.709886 -2.782640 0.864107 C -1.601393 -2.138848 0.914257 C -2.653983 -1.275017 0.298133 C 2.365163 1.230899 0.917421 C 1.691639 2.407176 0.288239 C -0.564969 -2.765789 -1.174223 C -2.790355 0.555125 -1.226254 H 3.864456 0.324799 -0.992055 H 2.696479 -0.826620 -1.728320 H 2.380807 0.920495 -1.790028 H 0.525276 2.419022 -2.072056 H -1.132636 2.731869 -1.504609 H 0.160702 3.899708 -1.130123 H -1.304177 -2.239632 -1.786601 H 0.376269 -2.822382 -1.727265 H -0.936575 -3.785602 -0.976277 H -3.883482 0.560526 -1.078780 H -2.470907 1.563357 -1.500175 H -2.546318 -0.132375 -2.040298 H -3.665035 1.031430 1.128535 H -2.284833 0.535677 2.082787 H -2.497662 2.958871 1.900903 H -2.496849 2.934186 0.158503 H -0.415076 3.784030 1.101941 H -0.147432 2.337448 2.060306 H 1.773367 3.285139 0.946749 H 2.180396 2.673132 -0.655999 H 3.453360 1.404329 0.963698 H 2.007640 1.054474 1.937459 H 3.728563 -1.111363 0.775551 H 2.375588 -1.008885 1.921103 H 2.762721 -3.254237 0.885802 H 2.248138 -2.648727 -0.676299 H 0.494607 -3.861695 0.783665 H 0.607755 -2.502397 1.920512 H -1.954672 -3.182909 0.958472 H -1.363578 -1.821770 1.934612 H -3.530989 -1.219686 0.960507 H -3.000545 -1.702262 -0.649777 C 0.299217 -0.480457 -3.024886 O 1.145143 -1.308734 -3.252284 C -0.553099 0.044480 -4.208828 F -0.884871 1.324082 -4.080054 F -1.684570 -0.670049 -4.266962 F 0.092339 -0.114159 -5.347609 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.008873 0.001957 -0.077120 1 O 8.0000 0 15.999 0.133914 -0.139604 3.193838 2 H 1.0000 0 1.008 -0.959471 0.925506 4.188911 3 N 7.0000 0 14.007 3.980534 0.024885 0.223272 4 N 7.0000 0 14.007 0.474352 4.037770 0.011565 5 N 7.0000 0 14.007 -4.072647 0.197894 0.046721 6 N 7.0000 0 14.007 -0.674358 -3.939094 0.216789 7 O 8.0000 0 15.999 -0.120628 0.040153 -3.565846 8 C 6.0000 0 12.011 5.287030 0.212966 -2.228591 9 C 6.0000 0 12.011 -4.840897 1.905481 2.132872 10 C 6.0000 0 12.011 -3.896234 4.598383 1.956477 11 C 6.0000 0 12.011 -1.082038 5.086520 2.098007 12 C 6.0000 0 12.011 -0.139720 5.344941 -2.367462 13 C 6.0000 0 12.011 4.968394 -2.177797 1.630108 14 C 6.0000 0 12.011 4.007185 -4.721443 0.769712 15 C 6.0000 0 12.011 1.341490 -5.258427 1.632926 16 C 6.0000 0 12.011 -3.026194 -4.041837 1.727696 17 C 6.0000 0 12.011 -5.015301 -2.409432 0.563389 18 C 6.0000 0 12.011 4.469511 2.326062 1.733674 19 C 6.0000 0 12.011 3.196735 4.548904 0.544692 20 C 6.0000 0 12.011 -1.067637 -5.226585 -2.218959 21 C 6.0000 0 12.011 -5.273006 1.049034 -2.317284 22 H 1.0000 0 1.008 7.302763 0.613781 -1.874713 23 H 1.0000 0 1.008 5.095607 -1.562086 -3.266051 24 H 1.0000 0 1.008 4.499074 1.739484 -3.382663 25 H 1.0000 0 1.008 0.992627 4.571288 -3.915618 26 H 1.0000 0 1.008 -2.140372 5.162484 -2.843299 27 H 1.0000 0 1.008 0.303683 7.369380 -2.135622 28 H 1.0000 0 1.008 -2.464538 -4.232291 -3.376188 29 H 1.0000 0 1.008 0.711045 -5.333529 -3.264059 30 H 1.0000 0 1.008 -1.769870 -7.153751 -1.844896 31 H 1.0000 0 1.008 -7.338718 1.059240 -2.038598 32 H 1.0000 0 1.008 -4.669337 2.954317 -2.834919 33 H 1.0000 0 1.008 -4.811844 -0.250153 -3.855604 34 H 1.0000 0 1.008 -6.925913 1.949121 2.132621 35 H 1.0000 0 1.008 -4.317709 1.012283 3.935896 36 H 1.0000 0 1.008 -4.719897 5.591456 3.592186 37 H 1.0000 0 1.008 -4.718361 5.544807 0.299528 38 H 1.0000 0 1.008 -0.784380 7.150781 2.082367 39 H 1.0000 0 1.008 -0.278607 4.417136 3.893414 40 H 1.0000 0 1.008 3.351177 6.208013 1.789096 41 H 1.0000 0 1.008 4.120352 5.051488 -1.239659 42 H 1.0000 0 1.008 6.525904 2.653797 1.821125 43 H 1.0000 0 1.008 3.793889 1.992666 3.661268 44 H 1.0000 0 1.008 7.045963 -2.100172 1.465578 45 H 1.0000 0 1.008 4.489211 -1.906517 3.630359 46 H 1.0000 0 1.008 5.220787 -6.149616 1.673922 47 H 1.0000 0 1.008 4.248366 -5.005368 -1.278019 48 H 1.0000 0 1.008 0.934671 -7.297547 1.480912 49 H 1.0000 0 1.008 1.148490 -4.728845 3.629241 50 H 1.0000 0 1.008 -3.693795 -6.014826 1.811250 51 H 1.0000 0 1.008 -2.576789 -3.442646 3.655887 52 H 1.0000 0 1.008 -6.672602 -2.304873 1.815096 53 H 1.0000 0 1.008 -5.670207 -3.216808 -1.227900 54 C 6.0000 0 12.011 0.565437 -0.907933 -5.716207 55 O 8.0000 0 15.999 2.164007 -2.473148 -6.145926 56 C 6.0000 0 12.011 -1.045206 0.084054 -7.953533 57 F 9.0000 0 18.998 -1.672164 2.502152 -7.710185 58 F 9.0000 0 18.998 -3.183376 -1.266209 -8.063390 59 F 9.0000 0 18.998 0.174496 -0.215730 -10.105516 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.734183528331 0.00000000 0.00000000 H 2 1 0 0.964224653233 119.58292601 0.00000000 N 1 2 3 2.117114213529 83.21513303 135.16029493 N 1 2 3 2.151426508681 90.91271064 52.55160309 N 1 2 3 2.153951566057 90.87161528 318.51032088 N 1 2 3 2.120749201109 83.77442827 235.57953455 O 1 2 3 1.847212053672 178.03537470 206.00470663 C 4 1 2 1.473541162512 113.71147273 181.55369104 C 6 1 2 1.483404197032 109.00068587 41.36945160 C 10 6 1 1.513041950005 115.92888976 59.72052171 C 5 1 2 1.485043619249 108.73977527 318.29272710 C 5 1 2 1.472744008739 114.92116610 194.87217064 C 4 1 2 1.478561434239 112.69580463 56.43994117 C 14 4 1 1.509253994102 115.59690356 50.38466020 C 7 1 2 1.478832753879 112.43532516 304.18104016 C 7 1 2 1.480233470025 102.43584511 60.31731107 C 6 1 2 1.492401140184 107.14407653 282.86348122 C 4 1 2 1.479410431337 102.69082905 300.06739045 C 5 1 2 1.492697135706 107.37999018 76.19934750 C 7 1 2 1.472707751475 114.47007309 178.96626825 C 6 1 2 1.473530258927 114.78789006 164.08705608 H 9 4 1 1.103567856056 108.48599644 168.25776115 H 9 4 1 1.092693296398 109.92780262 288.43184319 H 9 4 1 1.095155665696 111.23509205 48.72726011 H 13 5 1 1.094455466984 110.08251772 303.27087084 H 13 5 1 1.092506909390 111.67410112 64.44446910 H 13 5 1 1.103522369382 108.30136449 183.86826501 H 21 7 1 1.094658820306 111.26498862 310.58255965 H 21 7 1 1.093155052606 110.18549661 71.42677109 H 21 7 1 1.103309011893 108.55322860 191.26415457 H 22 6 1 1.103043615864 108.37243343 179.50284051 H 22 6 1 1.092525232871 111.64725282 299.05325766 H 22 6 1 1.093104805745 110.10546978 60.48991739 H 10 6 1 1.103584389613 106.65791112 180.11649539 H 10 6 1 1.100182822503 108.34421214 292.81530171 H 11 10 6 1.102437783584 105.65763944 177.32357154 H 11 10 6 1.099503848203 110.33286290 64.76702519 H 12 5 1 1.103688402138 106.56769068 179.98298270 H 12 5 1 1.099500191829 107.91436146 66.87973757 H 20 5 1 1.100514954139 109.22758651 217.44374144 H 20 5 1 1.095993217435 108.15163319 101.57998329 H 19 4 1 1.102900959802 108.94595290 186.60759368 H 19 4 1 1.095183919303 108.27012851 69.43665337 H 14 4 1 1.103608996181 106.44784413 173.09880144 H 14 4 1 1.097862720358 107.49998305 288.08926914 H 15 14 4 1.101159824377 106.52690988 167.21073902 H 15 14 4 1.101398887132 112.29718838 52.25546499 H 16 7 1 1.103257826357 106.50162404 186.54369985 H 16 7 1 1.097705147099 107.45973762 71.51651491 H 17 7 1 1.103097375090 109.00685345 173.16879800 H 17 7 1 1.094631686798 108.07063133 290.12131221 H 18 6 1 1.100427845698 109.27923781 142.86612319 H 18 6 1 1.095981651528 107.91724793 258.58597781 C 8 1 2 1.295522966028 149.84132750 341.92138079 O 55 8 1 1.205546727965 128.93132137 349.92892872 C 55 8 1 1.550393328610 112.67888088 166.70766146 F 57 55 8 1.328170440978 112.92250719 37.02915582 F 57 55 8 1.339461593635 108.47588302 277.49855752 F 57 55 8 1.318551415040 110.46822079 159.09704577 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.277131934503 0.00000000 0.00000000 H 2 1 0 1.822120526185 119.58292601 0.00000000 N 1 2 3 4.000766057802 83.21513303 135.16029493 N 1 2 3 4.065606898666 90.91271064 52.55160309 N 1 2 3 4.070378565579 90.87161528 318.51032088 N 1 2 3 4.007635188829 83.77442827 235.57953455 O 1 2 3 3.490724892718 178.03537470 206.00470663 C 4 1 2 2.784589244208 113.71147273 181.55369104 C 6 1 2 2.803227678299 109.00068587 41.36945160 C 10 6 1 2.859234914643 115.92888976 59.72052171 C 5 1 2 2.806325737307 108.73977527 318.29272710 C 5 1 2 2.783082841891 114.92116610 194.87217064 C 4 1 2 2.794076182889 112.69580463 56.43994117 C 14 4 1 2.852076715380 115.59690356 50.38466020 C 7 1 2 2.794588902704 112.43532516 304.18104016 C 7 1 2 2.797235872611 102.43584511 60.31731107 C 6 1 2 2.820229436900 107.14407653 282.86348122 C 4 1 2 2.795680554894 102.69082905 300.06739045 C 5 1 2 2.820788787373 107.37999018 76.19934750 C 7 1 2 2.783014325591 114.47007309 178.96626825 C 6 1 2 2.784568639418 114.78789006 164.08705608 H 9 4 1 2.085441018145 108.48599644 168.25776115 H 9 4 1 2.064891078563 109.92780262 288.43184319 H 9 4 1 2.069544282178 111.23509205 48.72726011 H 13 5 1 2.068221098373 110.08251772 303.27087084 H 13 5 1 2.064538858163 111.67410112 64.44446910 H 13 5 1 2.085355060789 108.30136449 183.86826501 H 21 7 1 2.068605380459 111.26498862 310.58255965 H 21 7 1 2.065763671338 110.18549661 71.42677109 H 21 7 1 2.084951873565 108.55322860 191.26415457 H 22 6 1 2.084450347752 108.37243343 179.50284051 H 22 6 1 2.064573484526 111.64725282 299.05325766 H 22 6 1 2.065668718531 110.10546978 60.48991739 H 10 6 1 2.085472262040 106.65791112 180.11649539 H 10 6 1 2.079044231775 108.34421214 292.81530171 H 11 10 6 2.083305490661 105.65763944 177.32357154 H 11 10 6 2.077761156296 110.33286290 64.76702519 H 12 5 1 2.085668817226 106.56769068 179.98298270 H 12 5 1 2.077754246751 107.91436146 66.87973757 H 20 5 1 2.079671869607 109.22758651 217.44374144 H 20 5 1 2.071127025587 108.15163319 101.57998329 H 19 4 1 2.084180766864 108.94595290 186.60759368 H 19 4 1 2.069597673757 108.27012851 69.43665337 H 14 4 1 2.085518761715 106.44784413 173.09880144 H 14 4 1 2.074659874119 107.49998305 288.08926914 H 15 14 4 2.080890497750 106.52690988 167.21073902 H 15 14 4 2.081342260886 112.29718838 52.25546499 H 16 7 1 2.084855146919 106.50162404 186.54369985 H 16 7 1 2.074362103812 107.45973762 71.51651491 H 17 7 1 2.084551937967 109.00685345 173.16879800 H 17 7 1 2.068554105561 108.07063133 290.12131221 H 18 6 1 2.079507258510 109.27923781 142.86612319 H 18 6 1 2.071105169191 107.91724793 258.58597781 C 8 1 2 2.448183605998 149.84132750 341.92138079 O 55 8 1 2.278153157499 128.93132137 349.92892872 C 55 8 1 2.929818790931 112.67888088 166.70766146 F 57 55 8 2.509878392618 112.92250719 37.02915582 F 57 55 8 2.531215578876 108.47588302 277.49855752 F 57 55 8 2.491701067919 110.46822079 159.09704577 --------------------- 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) 31256 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 ( 0.024 sec) Shell pair data done in ( 0.035 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.341 sec ( 0.022 min) One electron matrix time ... 0.431 sec ( 0.007 min) = 32.2% Schwartz matrix evaluation time ... 0.449 sec ( 0.007 min) = 33.5% Two index repulsion integral time ... 0.111 sec ( 0.002 min) = 8.3% Cholesky decomposition of V ... 0.274 sec ( 0.005 min) = 20.4% 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 .... 2 Multiplicity Mult .... 3 Number of Electrons NEL .... 232 Basis Dimension Dim .... 600 Nuclear Repulsion ENuc .... 4026.5598677902 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 ... 1.664e-04 Time for diagonalization ... 0.471 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.056 sec Total time needed ... 0.529 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 007_Opt_OH+.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.3 sec) ------------------ ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 72786 ( 0.0 sec) # of grid points (after weights+screening) ... 62150 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 62150 Total number of batches ... 1005 Average number of points per batch ... 61 Average number of grid points per atom ... 1036 Average number of shells per batch ... 196.72 (72.32%) Average number of basis functions per batch ... 441.50 (73.58%) Average number of large shells per batch ... 142.44 (72.41%) Average number of large basis fcns per batch ... 311.56 (70.57%) Maximum spatial batch extension ... 5.92, 6.52, 19.01 au Average spatial batch extension ... 0.10, 0.11, 0.12 au Time for grid setup = 0.392 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) ... 22969 ( 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 ... 22969 Total number of batches ... 387 Average number of points per batch ... 59 Average number of grid points per atom ... 383 Average number of shells per batch ... 198.85 (73.11%) Average number of basis functions per batch ... 449.15 (74.86%) Average number of large shells per batch ... 146.46 (73.66%) Average number of large basis fcns per batch ... 323.77 (72.08%) Maximum spatial batch extension ... 4.29, 5.18, 12.82 au Average spatial batch extension ... 0.14, 0.13, 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 ... 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) ... 29256 ( 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 ... 29256 Total number of batches ... 488 Average number of points per batch ... 59 Average number of grid points per atom ... 488 Average number of shells per batch ... 198.28 (72.90%) Average number of basis functions per batch ... 446.59 (74.43%) Average number of large shells per batch ... 144.12 (72.69%) Average number of large basis fcns per batch ... 317.19 (71.02%) Maximum spatial batch extension ... 4.85, 4.95, 13.35 au Average spatial batch extension ... 0.13, 0.12, 0.13 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) 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) ... 53605 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 53605 Total number of batches ... 868 Average number of points per batch ... 61 Average number of grid points per atom ... 893 Average number of shells per batch ... 196.93 (72.40%) Average number of basis functions per batch ... 442.36 (73.73%) Average number of large shells per batch ... 142.70 (72.46%) Average number of large basis fcns per batch ... 311.66 (70.45%) Maximum spatial batch extension ... 6.84, 7.45, 18.35 au Average spatial batch extension ... 0.11, 0.11, 0.13 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.289 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 ... 1485 GEPOL Volume ... 2957.5483 GEPOL Surface-area ... 1181.8387 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) 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)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2633.83214766 -2633.8321476633 0.000001 0.000001 0.000000 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 283334 ( 0.0 sec) # of grid points (after weights+screening) ... 234976 ( 0.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.7 sec Reduced shell lists constructed in 1.1 sec Total number of grid points ... 234976 Total number of batches ... 3703 Average number of points per batch ... 63 Average number of grid points per atom ... 3916 Average number of shells per batch ... 187.55 (68.95%) Average number of basis functions per batch ... 417.02 (69.50%) Average number of large shells per batch ... 133.10 (70.97%) Average number of large basis fcns per batch ... 286.21 (68.63%) Maximum spatial batch extension ... 7.90, 8.02, 10.61 au Average spatial batch extension ... 0.07, 0.07, 0.07 au Final grid set up in 1.7 sec Final integration ... done ( 1.6 sec) Change in XC energy ... 0.003310871 Integrated number of electrons ... 232.000043809 Previous integrated no of electrons ... 232.021808988 Old exchange energy = -26.642263085 Eh New exchange energy = -26.641042438 Eh Exchange energy change after final integration = 0.001220647 Eh Total energy after final integration = -2633.827616145 Eh Final COS-X integration done in = 14.372 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2633.82761615 Eh -71670.09307 eV Components: Nuclear Repulsion : 4026.55986779 Eh 109568.26435 eV Electronic Energy : -6660.38748394 Eh -181238.35742 eV One Electron Energy: -11585.78797716 Eh -315265.31864 eV Two Electron Energy: 4925.40049322 Eh 134026.96122 eV CPCM Dielectric : -0.25433236 Eh -6.92074 eV Virial components: Potential Energy : -5257.27240996 Eh -143057.65519 eV Kinetic Energy : 2623.44479381 Eh 71387.56211 eV Virial Ratio : 2.00395771 DFT components: N(Alpha) : 117.000019675927 electrons N(Beta) : 115.000024132897 electrons N(Total) : 232.000043808824 electrons E(X) : -200.064473715785 Eh E(C) : -9.759197111068 Eh E(XC) : -209.823670826853 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02424168 Charge-correction : 0.00465516 Eh 0.12667 eV Free-energy (cav+disp) : 0.00567244 Eh 0.15435 eV Corrected G(solv) : -2633.81728854 Eh -71669.81204 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.5552e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3307e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7332e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 9.1789e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4724e-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 : 2.120436 Ideal value S*(S+1) for S=1.0 : 2.000000 Deviation : 0.120436 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.506815 -6952.6939 1 1.0000 -29.992974 -816.1503 2 1.0000 -25.914616 -705.1726 3 1.0000 -25.888324 -704.4571 4 1.0000 -25.887244 -704.4277 5 1.0000 -24.533342 -667.5862 6 1.0000 -24.532846 -667.5727 7 1.0000 -24.530302 -667.5035 8 1.0000 -19.003781 -517.1192 9 1.0000 -18.993226 -516.8320 10 1.0000 -18.977573 -516.4060 11 1.0000 -14.267758 -388.2454 12 1.0000 -14.267446 -388.2369 13 1.0000 -14.266225 -388.2037 14 1.0000 -14.265938 -388.1959 15 1.0000 -10.309791 -280.5437 16 1.0000 -10.214099 -277.9398 17 1.0000 -10.111174 -275.1390 18 1.0000 -10.109684 -275.0985 19 1.0000 -10.106715 -275.0177 20 1.0000 -10.106166 -275.0028 21 1.0000 -10.104035 -274.9448 22 1.0000 -10.103391 -274.9272 23 1.0000 -10.099887 -274.8319 24 1.0000 -10.099801 -274.8296 25 1.0000 -10.093386 -274.6550 26 1.0000 -10.092382 -274.6277 27 1.0000 -10.090971 -274.5893 28 1.0000 -10.088208 -274.5141 29 1.0000 -10.073691 -274.1191 30 1.0000 -10.068503 -273.9779 31 1.0000 -3.543597 -96.4262 32 1.0000 -2.370140 -64.4948 33 1.0000 -2.315398 -63.0052 34 1.0000 -2.314010 -62.9674 35 1.0000 -1.294249 -35.2183 36 1.0000 -1.200544 -32.6685 37 1.0000 -1.197827 -32.5945 38 1.0000 -1.088996 -29.6331 39 1.0000 -1.011503 -27.5244 40 1.0000 -1.003283 -27.3007 41 1.0000 -0.974996 -26.5310 42 1.0000 -0.973971 -26.5031 43 1.0000 -0.960426 -26.1345 44 1.0000 -0.953201 -25.9379 45 1.0000 -0.805144 -21.9091 46 1.0000 -0.785540 -21.3756 47 1.0000 -0.769049 -20.9269 48 1.0000 -0.751998 -20.4629 49 1.0000 -0.728177 -19.8147 50 1.0000 -0.721381 -19.6298 51 1.0000 -0.712588 -19.3905 52 1.0000 -0.702633 -19.1196 53 1.0000 -0.679303 -18.4848 54 1.0000 -0.670506 -18.2454 55 1.0000 -0.642185 -17.4747 56 1.0000 -0.631047 -17.1717 57 1.0000 -0.618362 -16.8265 58 1.0000 -0.602814 -16.4034 59 1.0000 -0.600429 -16.3385 60 1.0000 -0.596425 -16.2296 61 1.0000 -0.592874 -16.1329 62 1.0000 -0.579633 -15.7726 63 1.0000 -0.575551 -15.6615 64 1.0000 -0.545889 -14.8544 65 1.0000 -0.537651 -14.6302 66 1.0000 -0.531415 -14.4605 67 1.0000 -0.529851 -14.4180 68 1.0000 -0.521626 -14.1942 69 1.0000 -0.512406 -13.9433 70 1.0000 -0.503440 -13.6993 71 1.0000 -0.496450 -13.5091 72 1.0000 -0.494774 -13.4635 73 1.0000 -0.489770 -13.3273 74 1.0000 -0.484584 -13.1862 75 1.0000 -0.482823 -13.1383 76 1.0000 -0.476839 -12.9754 77 1.0000 -0.471530 -12.8310 78 1.0000 -0.465907 -12.6780 79 1.0000 -0.461948 -12.5703 80 1.0000 -0.459681 -12.5086 81 1.0000 -0.457615 -12.4523 82 1.0000 -0.444040 -12.0830 83 1.0000 -0.438554 -11.9337 84 1.0000 -0.436446 -11.8763 85 1.0000 -0.435050 -11.8383 86 1.0000 -0.429628 -11.6908 87 1.0000 -0.426746 -11.6124 88 1.0000 -0.422811 -11.5053 89 1.0000 -0.417424 -11.3587 90 1.0000 -0.414847 -11.2886 91 1.0000 -0.414312 -11.2740 92 1.0000 -0.410314 -11.1652 93 1.0000 -0.400612 -10.9012 94 1.0000 -0.400199 -10.8900 95 1.0000 -0.395354 -10.7581 96 1.0000 -0.392936 -10.6923 97 1.0000 -0.387025 -10.5315 98 1.0000 -0.386173 -10.5083 99 1.0000 -0.385269 -10.4837 100 1.0000 -0.380003 -10.3404 101 1.0000 -0.376644 -10.2490 102 1.0000 -0.373228 -10.1561 103 1.0000 -0.364241 -9.9115 104 1.0000 -0.359338 -9.7781 105 1.0000 -0.358455 -9.7541 106 1.0000 -0.357363 -9.7243 107 1.0000 -0.356260 -9.6943 108 1.0000 -0.350441 -9.5360 109 1.0000 -0.341801 -9.3009 110 1.0000 -0.340494 -9.2653 111 1.0000 -0.340055 -9.2534 112 1.0000 -0.328167 -8.9299 113 1.0000 -0.311054 -8.4642 114 1.0000 -0.307595 -8.3701 115 1.0000 -0.296662 -8.0726 116 1.0000 -0.295617 -8.0441 117 0.0000 -0.186806 -5.0833 118 0.0000 -0.172486 -4.6936 119 0.0000 -0.057550 -1.5660 120 0.0000 0.011432 0.3111 121 0.0000 0.031776 0.8647 122 0.0000 0.033127 0.9014 123 0.0000 0.034404 0.9362 124 0.0000 0.049299 1.3415 125 0.0000 0.055505 1.5104 126 0.0000 0.057674 1.5694 127 0.0000 0.059515 1.6195 128 0.0000 0.063906 1.7390 129 0.0000 0.068634 1.8676 130 0.0000 0.070086 1.9071 131 0.0000 0.070674 1.9231 132 0.0000 0.081028 2.2049 133 0.0000 0.088375 2.4048 134 0.0000 0.088535 2.4091 135 0.0000 0.092900 2.5279 136 0.0000 0.094973 2.5844 137 0.0000 0.096882 2.6363 138 0.0000 0.103725 2.8225 139 0.0000 0.104527 2.8443 140 0.0000 0.110290 3.0011 141 0.0000 0.111942 3.0461 142 0.0000 0.114000 3.1021 143 0.0000 0.118989 3.2379 144 0.0000 0.121066 3.2944 145 0.0000 0.125067 3.4032 146 0.0000 0.125425 3.4130 147 0.0000 0.132548 3.6068 148 0.0000 0.133466 3.6318 149 0.0000 0.134815 3.6685 150 0.0000 0.137487 3.7412 151 0.0000 0.140237 3.8160 152 0.0000 0.144938 3.9440 153 0.0000 0.148346 4.0367 154 0.0000 0.149697 4.0735 155 0.0000 0.159999 4.3538 156 0.0000 0.168618 4.5883 157 0.0000 0.171079 4.6553 158 0.0000 0.174685 4.7534 159 0.0000 0.178881 4.8676 160 0.0000 0.183955 5.0057 161 0.0000 0.184321 5.0156 162 0.0000 0.192891 5.2488 163 0.0000 0.194243 5.2856 164 0.0000 0.196835 5.3562 165 0.0000 0.201146 5.4735 166 0.0000 0.201778 5.4907 167 0.0000 0.207971 5.6592 168 0.0000 0.214946 5.8490 169 0.0000 0.217947 5.9306 170 0.0000 0.225465 6.1352 171 0.0000 0.226941 6.1754 172 0.0000 0.231833 6.3085 173 0.0000 0.244253 6.6465 174 0.0000 0.250647 6.8204 175 0.0000 0.258827 7.0430 176 0.0000 0.268871 7.3163 177 0.0000 0.273492 7.4421 178 0.0000 0.278877 7.5886 179 0.0000 0.287607 7.8262 180 0.0000 0.290349 7.9008 181 0.0000 0.315775 8.5927 182 0.0000 0.325047 8.8450 183 0.0000 0.331782 9.0282 184 0.0000 0.340724 9.2716 185 0.0000 0.351747 9.5715 186 0.0000 0.360584 9.8120 187 0.0000 0.377693 10.2775 188 0.0000 0.380063 10.3420 189 0.0000 0.380619 10.3572 190 0.0000 0.382581 10.4106 191 0.0000 0.396197 10.7811 192 0.0000 0.397450 10.8152 193 0.0000 0.405373 11.0308 194 0.0000 0.415451 11.3050 195 0.0000 0.419673 11.4199 196 0.0000 0.421527 11.4703 197 0.0000 0.431411 11.7393 198 0.0000 0.437685 11.9100 199 0.0000 0.439657 11.9637 200 0.0000 0.450843 12.2681 201 0.0000 0.458534 12.4773 202 0.0000 0.462496 12.5852 203 0.0000 0.464868 12.6497 204 0.0000 0.469319 12.7708 205 0.0000 0.481020 13.0892 206 0.0000 0.492188 13.3931 207 0.0000 0.500624 13.6227 208 0.0000 0.503646 13.7049 209 0.0000 0.511240 13.9116 210 0.0000 0.514046 13.9879 211 0.0000 0.518785 14.1168 212 0.0000 0.520417 14.1613 213 0.0000 0.529537 14.4094 214 0.0000 0.533802 14.5255 215 0.0000 0.540883 14.7182 216 0.0000 0.544141 14.8068 217 0.0000 0.545454 14.8425 218 0.0000 0.550511 14.9802 219 0.0000 0.560042 15.2395 220 0.0000 0.566075 15.4037 221 0.0000 0.571868 15.5613 222 0.0000 0.575504 15.6603 223 0.0000 0.579502 15.7691 224 0.0000 0.583789 15.8857 225 0.0000 0.591134 16.0856 226 0.0000 0.595183 16.1957 227 0.0000 0.599389 16.3102 228 0.0000 0.604857 16.4590 229 0.0000 0.608740 16.5646 230 0.0000 0.614168 16.7124 231 0.0000 0.615470 16.7478 232 0.0000 0.616878 16.7861 233 0.0000 0.619413 16.8551 234 0.0000 0.624160 16.9843 235 0.0000 0.634530 17.2665 236 0.0000 0.636961 17.3326 237 0.0000 0.640858 17.4386 238 0.0000 0.642992 17.4967 239 0.0000 0.643557 17.5121 240 0.0000 0.645936 17.5768 241 0.0000 0.648866 17.6565 242 0.0000 0.656867 17.8743 243 0.0000 0.659955 17.9583 244 0.0000 0.661411 17.9979 245 0.0000 0.662588 18.0299 246 0.0000 0.668745 18.1975 247 0.0000 0.669770 18.2254 248 0.0000 0.677451 18.4344 249 0.0000 0.680003 18.5038 250 0.0000 0.687440 18.7062 251 0.0000 0.688545 18.7363 252 0.0000 0.690709 18.7952 253 0.0000 0.692260 18.8373 254 0.0000 0.695472 18.9247 255 0.0000 0.701889 19.0994 256 0.0000 0.703359 19.1394 257 0.0000 0.705213 19.1898 258 0.0000 0.716000 19.4833 259 0.0000 0.720460 19.6047 260 0.0000 0.723420 19.6853 261 0.0000 0.730912 19.8891 262 0.0000 0.738940 20.1076 263 0.0000 0.747922 20.3520 264 0.0000 0.750871 20.4322 265 0.0000 0.756886 20.5959 266 0.0000 0.759222 20.6595 267 0.0000 0.768388 20.9089 268 0.0000 0.774941 21.0872 269 0.0000 0.794112 21.6089 270 0.0000 0.795124 21.6364 271 0.0000 0.805953 21.9311 272 0.0000 0.807135 21.9633 273 0.0000 0.815488 22.1905 274 0.0000 0.821393 22.3513 275 0.0000 0.831345 22.6221 276 0.0000 0.836885 22.7728 277 0.0000 0.850554 23.1447 278 0.0000 0.859806 23.3965 279 0.0000 0.862834 23.4789 280 0.0000 0.881608 23.9898 281 0.0000 0.889428 24.2026 282 0.0000 0.894125 24.3304 283 0.0000 0.913760 24.8647 284 0.0000 0.931019 25.3343 285 0.0000 0.944767 25.7084 286 0.0000 0.954719 25.9792 287 0.0000 0.961216 26.1560 288 0.0000 0.968973 26.3671 289 0.0000 0.974542 26.5186 290 0.0000 0.995832 27.0980 291 0.0000 0.999025 27.1848 292 0.0000 1.013427 27.5767 293 0.0000 1.030516 28.0418 294 0.0000 1.036048 28.1923 295 0.0000 1.044671 28.4269 296 0.0000 1.045449 28.4481 297 0.0000 1.051051 28.6006 298 0.0000 1.062209 28.9042 299 0.0000 1.071416 29.1547 300 0.0000 1.074992 29.2520 301 0.0000 1.096132 29.8273 302 0.0000 1.104431 30.0531 303 0.0000 1.115152 30.3448 304 0.0000 1.123687 30.5771 305 0.0000 1.129873 30.7454 306 0.0000 1.133123 30.8339 307 0.0000 1.143149 31.1067 308 0.0000 1.153784 31.3961 309 0.0000 1.155875 31.4530 310 0.0000 1.167282 31.7634 311 0.0000 1.181626 32.1537 312 0.0000 1.185842 32.2684 313 0.0000 1.192153 32.4401 314 0.0000 1.210939 32.9513 315 0.0000 1.220607 33.2144 316 0.0000 1.240558 33.7573 317 0.0000 1.245419 33.8896 318 0.0000 1.254438 34.1350 319 0.0000 1.267851 34.5000 320 0.0000 1.281211 34.8635 321 0.0000 1.287856 35.0443 322 0.0000 1.297007 35.2933 323 0.0000 1.303722 35.4761 324 0.0000 1.310394 35.6576 325 0.0000 1.316542 35.8249 326 0.0000 1.329124 36.1673 327 0.0000 1.352266 36.7970 328 0.0000 1.358888 36.9772 329 0.0000 1.378110 37.5003 330 0.0000 1.401066 38.1249 331 0.0000 1.410481 38.3811 332 0.0000 1.427339 38.8399 333 0.0000 1.433661 39.0119 334 0.0000 1.443488 39.2793 335 0.0000 1.453014 39.5385 336 0.0000 1.470874 40.0245 337 0.0000 1.479510 40.2595 338 0.0000 1.482424 40.3388 339 0.0000 1.496201 40.7137 340 0.0000 1.517606 41.2962 341 0.0000 1.520616 41.3781 342 0.0000 1.539342 41.8876 343 0.0000 1.548777 42.1444 344 0.0000 1.572251 42.7831 345 0.0000 1.578578 42.9553 346 0.0000 1.579628 42.9839 347 0.0000 1.591996 43.3204 348 0.0000 1.602273 43.6001 349 0.0000 1.602822 43.6150 350 0.0000 1.619056 44.0567 351 0.0000 1.631679 44.4002 352 0.0000 1.636965 44.5441 353 0.0000 1.642333 44.6901 354 0.0000 1.654026 45.0083 355 0.0000 1.657088 45.0916 356 0.0000 1.664683 45.2983 357 0.0000 1.683044 45.7979 358 0.0000 1.693288 46.0767 359 0.0000 1.706180 46.4275 360 0.0000 1.719991 46.8033 361 0.0000 1.728742 47.0415 362 0.0000 1.740655 47.3656 363 0.0000 1.752040 47.6754 364 0.0000 1.762334 47.9555 365 0.0000 1.768806 48.1317 366 0.0000 1.773174 48.2505 367 0.0000 1.788046 48.6552 368 0.0000 1.802525 49.0492 369 0.0000 1.813654 49.3520 370 0.0000 1.819351 49.5070 371 0.0000 1.823152 49.6105 372 0.0000 1.839352 50.0513 373 0.0000 1.839772 50.0627 374 0.0000 1.848712 50.3060 375 0.0000 1.866416 50.7878 376 0.0000 1.873862 50.9904 377 0.0000 1.892668 51.5021 378 0.0000 1.904933 51.8359 379 0.0000 1.909166 51.9511 380 0.0000 1.912463 52.0408 381 0.0000 1.916796 52.1587 382 0.0000 1.925953 52.4078 383 0.0000 1.936296 52.6893 384 0.0000 1.953926 53.1690 385 0.0000 1.958880 53.3038 386 0.0000 1.963619 53.4328 387 0.0000 1.980342 53.8878 388 0.0000 1.983379 53.9705 389 0.0000 1.984496 54.0009 390 0.0000 1.988529 54.1106 391 0.0000 2.003033 54.5053 392 0.0000 2.009626 54.6847 393 0.0000 2.034886 55.3721 394 0.0000 2.039871 55.5077 395 0.0000 2.048283 55.7366 396 0.0000 2.049785 55.7775 397 0.0000 2.052823 55.8602 398 0.0000 2.071295 56.3628 399 0.0000 2.076197 56.4962 400 0.0000 2.085088 56.7381 401 0.0000 2.091050 56.9004 402 0.0000 2.095839 57.0307 403 0.0000 2.107364 57.3443 404 0.0000 2.113629 57.5148 405 0.0000 2.116184 57.5843 406 0.0000 2.128063 57.9075 407 0.0000 2.131948 58.0133 408 0.0000 2.137895 58.1751 409 0.0000 2.147591 58.4389 410 0.0000 2.149458 58.4897 411 0.0000 2.155634 58.6578 412 0.0000 2.169761 59.0422 413 0.0000 2.176359 59.2217 414 0.0000 2.181896 59.3724 415 0.0000 2.191967 59.6465 416 0.0000 2.199049 59.8392 417 0.0000 2.210038 60.1382 418 0.0000 2.237721 60.8915 419 0.0000 2.241981 61.0074 420 0.0000 2.258855 61.4666 421 0.0000 2.273330 61.8605 422 0.0000 2.274561 61.8940 423 0.0000 2.280019 62.0425 424 0.0000 2.293980 62.4224 425 0.0000 2.301668 62.6316 426 0.0000 2.312028 62.9135 427 0.0000 2.320868 63.1540 428 0.0000 2.329287 63.3831 429 0.0000 2.338194 63.6255 430 0.0000 2.344100 63.7862 431 0.0000 2.348216 63.8982 432 0.0000 2.362622 64.2902 433 0.0000 2.399901 65.3046 434 0.0000 2.403077 65.3910 435 0.0000 2.409451 65.5645 436 0.0000 2.414060 65.6899 437 0.0000 2.425350 65.9971 438 0.0000 2.430189 66.1288 439 0.0000 2.445017 66.5323 440 0.0000 2.460709 66.9593 441 0.0000 2.470713 67.2315 442 0.0000 2.476552 67.3904 443 0.0000 2.525380 68.7191 444 0.0000 2.554299 69.5060 445 0.0000 2.591612 70.5213 446 0.0000 2.599742 70.7426 447 0.0000 2.608510 70.9812 448 0.0000 2.625747 71.4502 449 0.0000 2.641805 71.8872 450 0.0000 2.654764 72.2398 451 0.0000 2.659747 72.3754 452 0.0000 2.667630 72.5899 453 0.0000 2.678531 72.8865 454 0.0000 2.707339 73.6704 455 0.0000 2.730319 74.2958 456 0.0000 2.760951 75.1293 457 0.0000 2.772063 75.4317 458 0.0000 2.786441 75.8229 459 0.0000 2.794924 76.0537 460 0.0000 2.843749 77.3823 461 0.0000 2.853202 77.6396 462 0.0000 2.864175 77.9382 463 0.0000 2.876869 78.2836 464 0.0000 2.888414 78.5977 465 0.0000 2.898668 78.8768 466 0.0000 2.913148 79.2708 467 0.0000 2.924154 79.5703 468 0.0000 2.932882 79.8078 469 0.0000 2.949784 80.2677 470 0.0000 2.957141 80.4679 471 0.0000 2.965514 80.6957 472 0.0000 2.968272 80.7708 473 0.0000 2.980029 81.0907 474 0.0000 2.997990 81.5794 475 0.0000 3.008357 81.8616 476 0.0000 3.028253 82.4029 477 0.0000 3.029815 82.4454 478 0.0000 3.038676 82.6866 479 0.0000 3.046681 82.9044 480 0.0000 3.065790 83.4244 481 0.0000 3.101917 84.4075 482 0.0000 3.117842 84.8408 483 0.0000 3.123434 84.9930 484 0.0000 3.165659 86.1420 485 0.0000 3.184406 86.6521 486 0.0000 3.280688 89.2721 487 0.0000 3.299306 89.7787 488 0.0000 3.307629 90.0051 489 0.0000 3.362218 91.4906 490 0.0000 3.437796 93.5472 491 0.0000 3.491904 95.0195 492 0.0000 3.502530 95.3087 493 0.0000 3.572365 97.2090 494 0.0000 3.606110 98.1273 495 0.0000 3.617444 98.4357 496 0.0000 3.623611 98.6035 497 0.0000 3.678353 100.0931 498 0.0000 3.697603 100.6169 499 0.0000 3.732994 101.5799 500 0.0000 3.782371 102.9235 501 0.0000 3.811745 103.7229 502 0.0000 3.837550 104.4251 503 0.0000 3.870503 105.3217 504 0.0000 3.891610 105.8961 505 0.0000 3.979122 108.2774 506 0.0000 3.984338 108.4193 507 0.0000 4.018084 109.3376 508 0.0000 4.036747 109.8455 509 0.0000 4.046189 110.1024 510 0.0000 4.059417 110.4624 511 0.0000 4.095452 111.4429 512 0.0000 4.102404 111.6321 513 0.0000 4.133124 112.4680 514 0.0000 4.147909 112.8704 515 0.0000 4.155315 113.0719 516 0.0000 4.164340 113.3175 517 0.0000 4.175237 113.6140 518 0.0000 4.184251 113.8593 519 0.0000 4.187553 113.9491 520 0.0000 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4.173838 113.5759 518 0.0000 4.183882 113.8492 519 0.0000 4.188092 113.9638 520 0.0000 4.192193 114.0754 521 0.0000 4.203724 114.3891 522 0.0000 4.210195 114.5652 523 0.0000 4.216030 114.7240 524 0.0000 4.225687 114.9868 525 0.0000 4.253861 115.7534 526 0.0000 4.268195 116.1435 527 0.0000 4.272228 116.2532 528 0.0000 4.308587 117.2426 529 0.0000 4.322127 117.6111 530 0.0000 4.577047 124.5478 531 0.0000 4.590968 124.9266 532 0.0000 4.614275 125.5608 533 0.0000 4.646176 126.4289 534 0.0000 4.658232 126.7569 535 0.0000 4.684252 127.4650 536 0.0000 4.697649 127.8295 537 0.0000 4.739086 128.9571 538 0.0000 4.757572 129.4601 539 0.0000 4.782751 130.1453 540 0.0000 4.803787 130.7177 541 0.0000 4.841010 131.7306 542 0.0000 4.947324 134.6235 543 0.0000 4.965999 135.1317 544 0.0000 4.980046 135.5139 545 0.0000 4.983748 135.6147 546 0.0000 4.999208 136.0354 547 0.0000 5.016109 136.4953 548 0.0000 5.019318 136.5826 549 0.0000 5.026512 136.7784 550 0.0000 5.044887 137.2784 551 0.0000 5.053480 137.5122 552 0.0000 5.062928 137.7693 553 0.0000 5.084251 138.3495 554 0.0000 5.089601 138.4951 555 0.0000 5.092054 138.5618 556 0.0000 5.099957 138.7769 557 0.0000 5.115630 139.2034 558 0.0000 5.169317 140.6643 559 0.0000 5.178489 140.9139 560 0.0000 5.239820 142.5828 561 0.0000 5.358188 145.8037 562 0.0000 5.379251 146.3769 563 0.0000 5.424875 147.6184 564 0.0000 5.435220 147.8999 565 0.0000 5.514708 150.0628 566 0.0000 5.745241 156.3359 567 0.0000 6.126935 166.7224 568 0.0000 6.264387 170.4626 569 0.0000 6.345466 172.6689 570 0.0000 6.399134 174.1293 571 0.0000 6.436037 175.1335 572 0.0000 6.497392 176.8030 573 0.0000 6.554648 178.3610 574 0.0000 6.668692 181.4643 575 0.0000 6.846034 186.2901 576 0.0000 6.941918 188.8992 577 0.0000 7.006190 190.6481 578 0.0000 8.393869 228.4088 579 0.0000 8.401269 228.6102 580 0.0000 8.404882 228.7085 581 0.0000 8.407022 228.7667 582 0.0000 8.445267 229.8074 583 0.0000 8.455842 230.0952 584 0.0000 8.460871 230.2320 585 0.0000 8.469068 230.4551 586 0.0000 8.767178 238.5670 587 0.0000 9.111446 247.9351 588 0.0000 9.170094 249.5309 589 0.0000 9.208442 250.5744 590 0.0000 9.237161 251.3559 591 0.0000 9.346974 254.3441 592 0.0000 9.374507 255.0933 593 0.0000 9.774295 265.9721 594 0.0000 32.053334 872.2156 595 0.0000 32.118206 873.9808 596 0.0000 32.197915 876.1498 597 0.0000 32.213935 876.5857 598 0.0000 43.952312 1196.0032 599 0.0000 43.979374 1196.7396 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.174851 2.106888 1 O : -0.372979 0.176820 2 H : 0.363603 0.008506 3 N : -0.863256 -0.082975 4 N : -0.748295 -0.072928 5 N : -0.758958 -0.070339 6 N : -0.872747 -0.080672 7 O : -0.373667 0.063326 8 C : -0.044561 0.001659 9 C : 0.067293 0.002001 10 C : -0.191991 -0.001057 11 C : 0.071244 0.002362 12 C : -0.031040 0.001834 13 C : 0.093507 0.000613 14 C : -0.156243 -0.003867 15 C : 0.103509 0.000978 16 C : 0.154680 0.002427 17 C : 0.096921 0.000544 18 C : 0.143461 0.002435 19 C : 0.098996 0.000663 20 C : -0.036289 0.001501 21 C : -0.028842 0.002244 22 H : 0.157667 -0.006989 23 H : 0.177642 -0.000193 24 H : 0.186457 -0.000574 25 H : 0.175152 -0.000517 26 H : 0.164481 -0.000533 27 H : 0.163831 -0.007792 28 H : 0.173536 -0.000474 29 H : 0.179462 -0.000015 30 H : 0.157454 -0.007003 31 H : 0.163788 -0.007476 32 H : 0.156541 -0.000718 33 H : 0.166661 -0.000262 34 H : 0.156920 -0.007467 35 H : 0.168181 0.000020 36 H : 0.163452 0.000375 37 H : 0.163259 0.000347 38 H : 0.153691 -0.007757 39 H : 0.164421 -0.000027 40 H : 0.159294 -0.003689 41 H : 0.155555 0.000314 42 H : 0.146624 -0.006378 43 H : 0.165052 -0.000099 44 H : 0.145426 -0.010002 45 H : 0.151022 0.000043 46 H : 0.154312 0.000577 47 H : 0.148782 0.000576 48 H : 0.141473 -0.009677 49 H : 0.151031 0.000060 50 H : 0.144961 -0.006119 51 H : 0.163527 -0.000018 52 H : 0.160267 -0.003600 53 H : 0.152936 0.000299 54 C : 0.104498 -0.003869 55 O : -0.232551 0.029695 56 C : 0.540435 -0.003464 57 F : -0.143431 0.000313 58 F : -0.159478 -0.000374 59 F : -0.131528 -0.000497 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 2.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.668223 s : 6.668223 pz : 4.201926 p : 12.492928 px : 4.145775 py : 4.145227 dz2 : 1.094108 d : 6.648666 dxz : 1.244602 dyz : 1.255840 dx2y2 : 1.099050 dxy : 1.955066 f0 : 0.005548 f : 0.015185 f+1 : 0.003313 f-1 : 0.003258 f+2 : 0.000297 f-2 : 0.000076 f+3 : 0.001490 f-3 : 0.001204 g0 : 0.000066 g : 0.000148 g+1 : 0.000028 g-1 : 0.000028 g+2 : 0.000003 g-2 : 0.000011 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000006 g-4 : 0.000003 1 O s : 3.737875 s : 3.737875 pz : 1.404431 p : 4.613816 px : 1.600934 py : 1.608450 dz2 : 0.003769 d : 0.019874 dxz : 0.004691 dyz : 0.004569 dx2y2 : 0.001852 dxy : 0.004993 f0 : 0.000352 f : 0.001414 f+1 : 0.000230 f-1 : 0.000230 f+2 : 0.000043 f-2 : 0.000354 f+3 : 0.000097 f-3 : 0.000109 2 H s : 0.585339 s : 0.585339 pz : 0.016340 p : 0.051058 px : 0.017696 py : 0.017022 3 N s : 3.585658 s : 3.585658 pz : 1.394928 p : 4.177091 px : 1.494085 py : 1.288077 dz2 : 0.021175 d : 0.097264 dxz : 0.017148 dyz : 0.024783 dx2y2 : 0.015865 dxy : 0.018292 f0 : 0.000391 f : 0.003242 f+1 : 0.000272 f-1 : 0.000876 f+2 : 0.000517 f-2 : 0.000389 f+3 : 0.000274 f-3 : 0.000524 4 N s : 3.508351 s : 3.508351 pz : 1.351636 p : 4.143971 px : 1.306597 py : 1.485738 dz2 : 0.021941 d : 0.092843 dxz : 0.020737 dyz : 0.017685 dx2y2 : 0.016293 dxy : 0.016187 f0 : 0.000709 f : 0.003130 f+1 : 0.000371 f-1 : 0.000296 f+2 : 0.000655 f-2 : 0.000329 f+3 : 0.000387 f-3 : 0.000384 5 N s : 3.518779 s : 3.518779 pz : 1.347949 p : 4.144547 px : 1.484430 py : 1.312168 dz2 : 0.021436 d : 0.092513 dxz : 0.016856 dyz : 0.021436 dx2y2 : 0.014643 dxy : 0.018141 f0 : 0.000700 f : 0.003120 f+1 : 0.000259 f-1 : 0.000403 f+2 : 0.000608 f-2 : 0.000379 f+3 : 0.000317 f-3 : 0.000454 6 N s : 3.585493 s : 3.585493 pz : 1.393968 p : 4.187319 px : 1.302874 py : 1.490478 dz2 : 0.020936 d : 0.096696 dxz : 0.023877 dyz : 0.017785 dx2y2 : 0.016223 dxy : 0.017876 f0 : 0.000386 f : 0.003239 f+1 : 0.000823 f-1 : 0.000322 f+2 : 0.000473 f-2 : 0.000439 f+3 : 0.000426 f-3 : 0.000369 7 O s : 3.715349 s : 3.715349 pz : 1.235840 p : 4.633406 px : 1.721799 py : 1.675767 dz2 : 0.006253 d : 0.022508 dxz : 0.005875 dyz : 0.006235 dx2y2 : 0.002524 dxy : 0.001622 f0 : 0.000658 f : 0.002403 f+1 : 0.000589 f-1 : 0.000688 f+2 : 0.000232 f-2 : 0.000196 f+3 : 0.000020 f-3 : 0.000020 8 C s : 2.991767 s : 2.991767 pz : 0.883836 p : 3.011227 px : 1.000542 py : 1.126849 dz2 : 0.009271 d : 0.041567 dxz : 0.009555 dyz : 0.010238 dx2y2 : 0.009375 dxy : 0.003128 9 C s : 2.963144 s : 2.963144 pz : 0.940316 p : 2.919382 px : 1.026591 py : 0.952475 dz2 : 0.010267 d : 0.050181 dxz : 0.005079 dyz : 0.015672 dx2y2 : 0.012788 dxy : 0.006375 10 C s : 3.010607 s : 3.010607 pz : 1.083855 p : 3.144484 px : 1.022809 py : 1.037821 dz2 : 0.006025 d : 0.036900 dxz : 0.006510 dyz : 0.007629 dx2y2 : 0.008294 dxy : 0.008442 11 C s : 2.961038 s : 2.961038 pz : 0.942815 p : 2.917750 px : 0.975102 py : 0.999832 dz2 : 0.010165 d : 0.049968 dxz : 0.013984 dyz : 0.006659 dx2y2 : 0.012519 dxy : 0.006641 12 C s : 2.992600 s : 2.992600 pz : 0.893389 p : 2.996174 px : 1.098854 py : 1.003931 dz2 : 0.010720 d : 0.042266 dxz : 0.008226 dyz : 0.009537 dx2y2 : 0.011087 dxy : 0.002697 13 C s : 2.955087 s : 2.955087 pz : 1.023064 p : 2.901689 px : 0.995327 py : 0.883299 dz2 : 0.011960 d : 0.049717 dxz : 0.003910 dyz : 0.010697 dx2y2 : 0.014816 dxy : 0.008333 14 C s : 2.970396 s : 2.970396 pz : 1.075394 p : 3.148501 px : 1.027707 py : 1.045399 dz2 : 0.009978 d : 0.037346 dxz : 0.005184 dyz : 0.005354 dx2y2 : 0.007198 dxy : 0.009631 15 C s : 2.949979 s : 2.949979 pz : 1.020748 p : 2.896820 px : 0.904001 py : 0.972071 dz2 : 0.011883 d : 0.049692 dxz : 0.009885 dyz : 0.004819 dx2y2 : 0.013256 dxy : 0.009849 16 C s : 2.941766 s : 2.941766 pz : 1.039287 p : 2.853876 px : 0.830654 py : 0.983935 dz2 : 0.011237 d : 0.049679 dxz : 0.012669 dyz : 0.004817 dx2y2 : 0.011023 dxy : 0.009933 17 C s : 2.887583 s : 2.887583 pz : 1.045212 p : 2.967642 px : 1.091015 py : 0.831414 dz2 : 0.007611 d : 0.047854 dxz : 0.009764 dyz : 0.008441 dx2y2 : 0.011906 dxy : 0.010131 18 C s : 2.948170 s : 2.948170 pz : 1.040586 p : 2.858623 px : 0.976771 py : 0.841266 dz2 : 0.011261 d : 0.049746 dxz : 0.005022 dyz : 0.012513 dx2y2 : 0.013092 dxy : 0.007858 19 C s : 2.882634 s : 2.882634 pz : 1.043096 p : 2.970493 px : 0.827374 py : 1.100023 dz2 : 0.007515 d : 0.047878 dxz : 0.009110 dyz : 0.009304 dx2y2 : 0.013058 dxy : 0.008890 20 C s : 2.987527 s : 2.987527 pz : 0.887542 p : 3.007079 px : 1.108585 py : 1.010951 dz2 : 0.009066 d : 0.041683 dxz : 0.010268 dyz : 0.009861 dx2y2 : 0.007272 dxy : 0.005216 21 C s : 2.987761 s : 2.987761 pz : 0.896203 p : 2.998853 px : 1.015331 py : 1.087318 dz2 : 0.010387 d : 0.042227 dxz : 0.007924 dyz : 0.010141 dx2y2 : 0.010622 dxy : 0.003154 22 H s : 0.842333 s : 0.842333 23 H s : 0.822358 s : 0.822358 24 H s : 0.813543 s : 0.813543 25 H s : 0.824848 s : 0.824848 26 H s : 0.835519 s : 0.835519 27 H s : 0.836169 s : 0.836169 28 H s : 0.826464 s : 0.826464 29 H s : 0.820538 s : 0.820538 30 H s : 0.842546 s : 0.842546 31 H s : 0.836212 s : 0.836212 32 H s : 0.843459 s : 0.843459 33 H s : 0.833339 s : 0.833339 34 H s : 0.843080 s : 0.843080 35 H s : 0.831819 s : 0.831819 36 H s : 0.836548 s : 0.836548 37 H s : 0.836741 s : 0.836741 38 H s : 0.846309 s : 0.846309 39 H s : 0.835579 s : 0.835579 40 H s : 0.840706 s : 0.840706 41 H s : 0.844445 s : 0.844445 42 H s : 0.853376 s : 0.853376 43 H s : 0.834948 s : 0.834948 44 H s : 0.854574 s : 0.854574 45 H s : 0.848978 s : 0.848978 46 H s : 0.845688 s : 0.845688 47 H s : 0.851218 s : 0.851218 48 H s : 0.858527 s : 0.858527 49 H s : 0.848969 s : 0.848969 50 H s : 0.855039 s : 0.855039 51 H s : 0.836473 s : 0.836473 52 H s : 0.839733 s : 0.839733 53 H s : 0.847064 s : 0.847064 54 C s : 3.092378 s : 3.092378 pz : 0.912800 p : 2.663316 px : 0.879662 py : 0.870854 dz2 : 0.027707 d : 0.139808 dxz : 0.037252 dyz : 0.034292 dx2y2 : 0.024491 dxy : 0.016066 55 O s : 3.766307 s : 3.766307 pz : 1.732893 p : 4.447841 px : 1.362445 py : 1.352503 dz2 : 0.002165 d : 0.018403 dxz : 0.002552 dyz : 0.002321 dx2y2 : 0.005621 dxy : 0.005743 56 C s : 2.927535 s : 2.927535 pz : 0.850929 p : 2.343952 px : 0.769798 py : 0.723226 dz2 : 0.037736 d : 0.188078 dxz : 0.037903 dyz : 0.030917 dx2y2 : 0.039870 dxy : 0.041651 57 F s : 3.897634 s : 3.897634 pz : 1.893552 p : 5.237268 px : 1.857008 py : 1.486709 dz2 : 0.001212 d : 0.008529 dxz : 0.000202 dyz : 0.001830 dx2y2 : 0.003055 dxy : 0.002230 58 F s : 3.906239 s : 3.906239 pz : 1.893883 p : 5.245010 px : 1.578036 py : 1.773091 dz2 : 0.001179 d : 0.008229 dxz : 0.001390 dyz : 0.000520 dx2y2 : 0.002064 dxy : 0.003075 59 F s : 3.889767 s : 3.889767 pz : 1.561211 p : 5.232870 px : 1.789235 py : 1.882424 dz2 : 0.003028 d : 0.008890 dxz : 0.003146 dyz : 0.001518 dx2y2 : 0.000624 dxy : 0.000575 SPIN 0 Fes : 0.041993 s : 0.041993 pz : 0.004847 p : 0.006952 px : 0.000775 py : 0.001329 dz2 : 0.158579 d : 2.057682 dxz : 0.805721 dyz : 0.804308 dx2y2 : 0.276104 dxy : 0.012971 f0 : 0.000009 f : 0.000254 f+1 : 0.000064 f-1 : 0.000070 f+2 : 0.000011 f-2 : 0.000003 f+3 : 0.000053 f-3 : 0.000044 g0 : -0.000006 g : 0.000006 g+1 : 0.000001 g-1 : 0.000002 g+2 : -0.000003 g-2 : 0.000010 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000002 g-4 : 0.000000 1 O s : 0.005578 s : 0.005578 pz : -0.040168 p : 0.169518 px : 0.103252 py : 0.106435 dz2 : 0.000148 d : 0.001653 dxz : 0.000779 dyz : 0.000764 dx2y2 : 0.000002 dxy : -0.000040 f0 : 0.000043 f : 0.000071 f+1 : 0.000020 f-1 : 0.000018 f+2 : 0.000013 f-2 : -0.000001 f+3 : -0.000011 f-3 : -0.000012 2 H s : 0.007392 s : 0.007392 pz : -0.000145 p : 0.001114 px : 0.000617 py : 0.000642 3 N s : -0.006456 s : -0.006456 pz : -0.004037 p : -0.076996 px : -0.069537 py : -0.003421 dz2 : 0.000065 d : 0.000419 dxz : 0.000246 dyz : 0.000025 dx2y2 : 0.000314 dxy : -0.000231 f0 : 0.000009 f : 0.000058 f+1 : 0.000018 f-1 : 0.000001 f+2 : 0.000015 f-2 : -0.000003 f+3 : 0.000009 f-3 : 0.000009 4 N s : -0.007789 s : -0.007789 pz : -0.002183 p : -0.065653 px : -0.003774 py : -0.059697 dz2 : 0.000072 d : 0.000466 dxz : -0.000015 dyz : 0.000343 dx2y2 : 0.000280 dxy : -0.000215 f0 : 0.000006 f : 0.000047 f+1 : 0.000004 f-1 : 0.000010 f+2 : 0.000009 f-2 : 0.000006 f+3 : 0.000011 f-3 : 0.000002 5 N s : -0.007248 s : -0.007248 pz : -0.002200 p : -0.063616 px : -0.059303 py : -0.002113 dz2 : 0.000067 d : 0.000479 dxz : 0.000351 dyz : -0.000007 dx2y2 : 0.000302 dxy : -0.000233 f0 : 0.000005 f : 0.000047 f+1 : 0.000009 f-1 : 0.000005 f+2 : 0.000015 f-2 : 0.000000 f+3 : 0.000007 f-3 : 0.000006 6 N s : -0.006666 s : -0.006666 pz : -0.004079 p : -0.074410 px : -0.007152 py : -0.063179 dz2 : 0.000064 d : 0.000349 dxz : 0.000017 dyz : 0.000189 dx2y2 : 0.000230 dxy : -0.000152 f0 : 0.000008 f : 0.000054 f+1 : 0.000002 f-1 : 0.000017 f+2 : 0.000009 f-2 : 0.000001 f+3 : 0.000008 f-3 : 0.000009 7 O s : -0.000455 s : -0.000455 pz : -0.014955 p : 0.061193 px : 0.041124 py : 0.035025 dz2 : 0.000122 d : 0.002592 dxz : 0.001261 dyz : 0.001232 dx2y2 : 0.000007 dxy : -0.000029 f0 : 0.000001 f : -0.000005 f+1 : -0.000010 f-1 : -0.000007 f+2 : 0.000006 f-2 : 0.000005 f+3 : 0.000000 f-3 : 0.000000 8 C s : 0.000344 s : 0.000344 pz : 0.002416 p : 0.001761 px : -0.000820 py : 0.000165 dz2 : -0.000237 d : -0.000446 dxz : -0.000008 dyz : -0.000005 dx2y2 : -0.000175 dxy : -0.000021 9 C s : 0.000416 s : 0.000416 pz : 0.002986 p : 0.001980 px : -0.001427 py : 0.000421 dz2 : -0.000055 d : -0.000395 dxz : -0.000072 dyz : -0.000015 dx2y2 : -0.000218 dxy : -0.000035 10 C s : 0.000050 s : 0.000050 pz : -0.000023 p : -0.001106 px : -0.000636 py : -0.000447 dz2 : -0.000002 d : -0.000001 dxz : 0.000020 dyz : 0.000020 dx2y2 : -0.000048 dxy : 0.000009 11 C s : 0.000527 s : 0.000527 pz : 0.003208 p : 0.002240 px : 0.000359 py : -0.001326 dz2 : -0.000060 d : -0.000406 dxz : -0.000026 dyz : -0.000061 dx2y2 : -0.000261 dxy : 0.000002 12 C s : 0.000245 s : 0.000245 pz : 0.003003 p : 0.002050 px : 0.000211 py : -0.001163 dz2 : -0.000177 d : -0.000461 dxz : -0.000014 dyz : -0.000029 dx2y2 : -0.000232 dxy : -0.000009 13 C s : 0.000613 s : 0.000613 pz : 0.001192 p : 0.000564 px : -0.001837 py : 0.001209 dz2 : -0.000025 d : -0.000563 dxz : -0.000022 dyz : -0.000023 dx2y2 : -0.000453 dxy : -0.000041 14 C s : -0.000052 s : -0.000052 pz : -0.000155 p : -0.003812 px : -0.002124 py : -0.001533 dz2 : 0.000012 d : -0.000002 dxz : 0.000007 dyz : 0.000006 dx2y2 : -0.000040 dxy : 0.000013 15 C s : 0.000693 s : 0.000693 pz : 0.001394 p : 0.000823 px : 0.000963 py : -0.001535 dz2 : -0.000021 d : -0.000538 dxz : -0.000024 dyz : -0.000021 dx2y2 : -0.000477 dxy : 0.000005 16 C s : 0.000557 s : 0.000557 pz : 0.003116 p : 0.002286 px : -0.000948 py : 0.000118 dz2 : -0.000013 d : -0.000416 dxz : -0.000019 dyz : -0.000070 dx2y2 : -0.000053 dxy : -0.000261 17 C s : 0.000801 s : 0.000801 pz : 0.000220 p : 0.000059 px : -0.000601 py : 0.000441 dz2 : -0.000002 d : -0.000316 dxz : -0.000042 dyz : -0.000013 dx2y2 : -0.000192 dxy : -0.000067 18 C s : 0.000527 s : 0.000527 pz : 0.003261 p : 0.002342 px : -0.000169 py : -0.000750 dz2 : -0.000016 d : -0.000434 dxz : -0.000069 dyz : -0.000024 dx2y2 : -0.000162 dxy : -0.000163 19 C s : 0.000789 s : 0.000789 pz : 0.000184 p : 0.000193 px : 0.000399 py : -0.000390 dz2 : -0.000001 d : -0.000319 dxz : -0.000009 dyz : -0.000052 dx2y2 : -0.000106 dxy : -0.000152 20 C s : 0.000333 s : 0.000333 pz : 0.002303 p : 0.001607 px : 0.000277 py : -0.000973 dz2 : -0.000235 d : -0.000438 dxz : -0.000004 dyz : -0.000005 dx2y2 : -0.000126 dxy : -0.000068 21 C s : 0.000220 s : 0.000220 pz : 0.003238 p : 0.002468 px : -0.001026 py : 0.000257 dz2 : -0.000162 d : -0.000444 dxz : -0.000027 dyz : -0.000010 dx2y2 : -0.000229 dxy : -0.000016 22 H s : -0.006989 s : -0.006989 23 H s : -0.000193 s : -0.000193 24 H s : -0.000574 s : -0.000574 25 H s : -0.000517 s : -0.000517 26 H s : -0.000533 s : -0.000533 27 H s : -0.007792 s : -0.007792 28 H s : -0.000474 s : -0.000474 29 H s : -0.000015 s : -0.000015 30 H s : -0.007003 s : -0.007003 31 H s : -0.007476 s : -0.007476 32 H s : -0.000718 s : -0.000718 33 H s : -0.000262 s : -0.000262 34 H s : -0.007467 s : -0.007467 35 H s : 0.000020 s : 0.000020 36 H s : 0.000375 s : 0.000375 37 H s : 0.000347 s : 0.000347 38 H s : -0.007757 s : -0.007757 39 H s : -0.000027 s : -0.000027 40 H s : -0.003689 s : -0.003689 41 H s : 0.000314 s : 0.000314 42 H s : -0.006378 s : -0.006378 43 H s : -0.000099 s : -0.000099 44 H s : -0.010002 s : -0.010002 45 H s : 0.000043 s : 0.000043 46 H s : 0.000577 s : 0.000577 47 H s : 0.000576 s : 0.000576 48 H s : -0.009677 s : -0.009677 49 H s : 0.000060 s : 0.000060 50 H s : -0.006119 s : -0.006119 51 H s : -0.000018 s : -0.000018 52 H s : -0.003600 s : -0.003600 53 H s : 0.000299 s : 0.000299 54 C s : 0.000237 s : 0.000237 pz : -0.001387 p : -0.005330 px : -0.002041 py : -0.001902 dz2 : 0.000549 d : 0.001224 dxz : -0.000008 dyz : -0.000148 dx2y2 : 0.000585 dxy : 0.000245 55 O s : 0.000313 s : 0.000313 pz : 0.006668 p : 0.029436 px : 0.009418 py : 0.013351 dz2 : 0.000001 d : -0.000054 dxz : -0.000007 dyz : -0.000005 dx2y2 : -0.000042 dxy : -0.000001 56 C s : -0.001202 s : -0.001202 pz : -0.001173 p : -0.002209 px : -0.000696 py : -0.000340 dz2 : 0.000016 d : -0.000053 dxz : -0.000027 dyz : -0.000022 dx2y2 : -0.000007 dxy : -0.000014 57 F s : 0.000007 s : 0.000007 pz : 0.000217 p : 0.000306 px : 0.000013 py : 0.000076 dz2 : 0.000001 d : -0.000001 dxz : 0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 58 F s : 0.000014 s : 0.000014 pz : -0.000118 p : -0.000387 px : -0.000276 py : 0.000008 dz2 : 0.000000 d : -0.000001 dxz : -0.000001 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 59 F s : 0.000000 s : 0.000000 pz : -0.000451 p : -0.000496 px : -0.000043 py : -0.000003 dz2 : -0.000001 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.591461 2.050007 1 O : -0.116403 0.185026 2 H : 0.161614 0.010361 3 N : -0.617148 -0.073946 4 N : -0.620444 -0.062917 5 N : -0.622890 -0.060978 6 N : -0.618635 -0.071521 7 O : -0.334666 0.078068 8 C : -0.039363 -0.000308 9 C : 0.057340 0.000039 10 C : -0.200521 -0.001479 11 C : 0.057432 0.000102 12 C : -0.030907 -0.000227 13 C : 0.062395 -0.001528 14 C : -0.192122 -0.004322 15 C : 0.063321 -0.001247 16 C : 0.076369 0.000498 17 C : 0.069962 -0.001273 18 C : 0.075297 0.000524 19 C : 0.068886 -0.001185 20 C : -0.037587 -0.000420 21 C : -0.032890 0.000181 22 H : 0.158588 -0.005406 23 H : 0.159194 -0.000326 24 H : 0.159889 -0.000750 25 H : 0.159291 -0.000679 26 H : 0.149851 -0.000668 27 H : 0.162219 -0.006035 28 H : 0.153422 -0.000669 29 H : 0.159750 -0.000251 30 H : 0.159700 -0.005395 31 H : 0.162774 -0.005792 32 H : 0.150147 -0.000827 33 H : 0.150556 -0.000444 34 H : 0.167986 -0.005700 35 H : 0.165829 -0.000205 36 H : 0.174290 0.000315 37 H : 0.153295 0.000309 38 H : 0.166688 -0.005895 39 H : 0.165851 -0.000238 40 H : 0.173864 -0.002885 41 H : 0.165623 0.000230 42 H : 0.168445 -0.004916 43 H : 0.176632 -0.000214 44 H : 0.163869 -0.007785 45 H : 0.165753 -0.000098 46 H : 0.168330 0.000480 47 H : 0.148380 0.000425 48 H : 0.162889 -0.007513 49 H : 0.165826 -0.000055 50 H : 0.168043 -0.004711 51 H : 0.176383 -0.000162 52 H : 0.174396 -0.002810 53 H : 0.164846 0.000217 54 C : 0.236411 0.000625 55 O : -0.134439 0.028080 56 C : 0.133747 -0.003128 57 F : -0.030754 0.000348 58 F : -0.043735 -0.000430 59 F : -0.021408 -0.000496 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.291868 s : 6.291868 pz : 4.349586 p : 12.990828 px : 4.322603 py : 4.318639 dz2 : 1.250411 d : 7.270966 dxz : 1.346663 dyz : 1.344104 dx2y2 : 1.271486 dxy : 2.058303 f0 : 0.016582 f : 0.037531 f+1 : 0.007090 f-1 : 0.006963 f+2 : 0.000622 f-2 : 0.000098 f+3 : 0.003486 f-3 : 0.002690 g0 : 0.000125 g : 0.000267 g+1 : 0.000050 g-1 : 0.000049 g+2 : 0.000009 g-2 : 0.000012 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000010 g-4 : 0.000007 1 O s : 3.448427 s : 3.448427 pz : 1.431786 p : 4.623320 px : 1.594101 py : 1.597433 dz2 : 0.011607 d : 0.041718 dxz : 0.010670 dyz : 0.010370 dx2y2 : 0.001702 dxy : 0.007369 f0 : 0.000863 f : 0.002939 f+1 : 0.000489 f-1 : 0.000485 f+2 : 0.000068 f-2 : 0.000725 f+3 : 0.000143 f-3 : 0.000165 2 H s : 0.665961 s : 0.665961 pz : 0.049553 p : 0.172425 px : 0.062484 py : 0.060388 3 N s : 3.206837 s : 3.206837 pz : 1.337222 p : 4.069153 px : 1.410440 py : 1.321490 dz2 : 0.068316 d : 0.319487 dxz : 0.054498 dyz : 0.087438 dx2y2 : 0.058504 dxy : 0.050730 f0 : 0.002746 f : 0.021671 f+1 : 0.002389 f-1 : 0.004927 f+2 : 0.003059 f-2 : 0.003756 f+3 : 0.002065 f-3 : 0.002729 4 N s : 3.214061 s : 3.214061 pz : 1.334384 p : 4.077522 px : 1.315764 py : 1.427375 dz2 : 0.071730 d : 0.307687 dxz : 0.074003 dyz : 0.056264 dx2y2 : 0.060093 dxy : 0.045596 f0 : 0.003850 f : 0.021174 f+1 : 0.002981 f-1 : 0.002689 f+2 : 0.003632 f-2 : 0.003385 f+3 : 0.002352 f-3 : 0.002284 5 N s : 3.214002 s : 3.214002 pz : 1.334277 p : 4.080008 px : 1.431575 py : 1.314156 dz2 : 0.070996 d : 0.307679 dxz : 0.052139 dyz : 0.078252 dx2y2 : 0.055420 dxy : 0.050872 f0 : 0.003828 f : 0.021201 f+1 : 0.002555 f-1 : 0.003089 f+2 : 0.003306 f-2 : 0.003769 f+3 : 0.002115 f-3 : 0.002538 6 N s : 3.207414 s : 3.207414 pz : 1.336688 p : 4.071020 px : 1.325851 py : 1.408481 dz2 : 0.067689 d : 0.318535 dxz : 0.084892 dyz : 0.056818 dx2y2 : 0.057367 dxy : 0.051768 f0 : 0.002741 f : 0.021666 f+1 : 0.004721 f-1 : 0.002569 f+2 : 0.003214 f-2 : 0.003634 f+3 : 0.002515 f-3 : 0.002272 7 O s : 3.476235 s : 3.476235 pz : 1.455638 p : 4.768149 px : 1.666081 py : 1.646430 dz2 : 0.030667 d : 0.082978 dxz : 0.019446 dyz : 0.022527 dx2y2 : 0.005079 dxy : 0.005258 f0 : 0.002275 f : 0.007305 f+1 : 0.001434 f-1 : 0.001857 f+2 : 0.000710 f-2 : 0.000850 f+3 : 0.000092 f-3 : 0.000086 8 C s : 2.876587 s : 2.876587 pz : 0.910042 p : 3.071961 px : 1.035715 py : 1.126203 dz2 : 0.019429 d : 0.090815 dxz : 0.018485 dyz : 0.025404 dx2y2 : 0.021022 dxy : 0.006474 9 C s : 2.837659 s : 2.837659 pz : 0.947606 p : 2.993788 px : 1.065967 py : 0.980215 dz2 : 0.025193 d : 0.111213 dxz : 0.010100 dyz : 0.031920 dx2y2 : 0.029823 dxy : 0.014177 10 C s : 2.890334 s : 2.890334 pz : 1.129159 p : 3.221629 px : 1.042706 py : 1.049764 dz2 : 0.014822 d : 0.088558 dxz : 0.014104 dyz : 0.016855 dx2y2 : 0.023017 dxy : 0.019760 11 C s : 2.837996 s : 2.837996 pz : 0.949150 p : 2.993713 px : 0.996153 py : 1.048410 dz2 : 0.024938 d : 0.110858 dxz : 0.028590 dyz : 0.013261 dx2y2 : 0.030503 dxy : 0.013567 12 C s : 2.876384 s : 2.876384 pz : 0.916507 p : 3.062594 px : 1.106849 py : 1.039238 dz2 : 0.023514 d : 0.091929 dxz : 0.019286 dyz : 0.018615 dx2y2 : 0.025128 dxy : 0.005386 13 C s : 2.836973 s : 2.836973 pz : 1.032142 p : 2.990410 px : 1.041427 py : 0.916841 dz2 : 0.028895 d : 0.110222 dxz : 0.007114 dyz : 0.022037 dx2y2 : 0.034120 dxy : 0.018056 14 C s : 2.890744 s : 2.890744 pz : 1.116352 p : 3.212870 px : 1.043879 py : 1.052639 dz2 : 0.023301 d : 0.088508 dxz : 0.012084 dyz : 0.012104 dx2y2 : 0.018724 dxy : 0.022295 15 C s : 2.837030 s : 2.837030 pz : 1.030797 p : 2.989421 px : 0.939861 py : 1.018763 dz2 : 0.028720 d : 0.110227 dxz : 0.020453 dyz : 0.008963 dx2y2 : 0.032168 dxy : 0.019924 16 C s : 2.830363 s : 2.830363 pz : 1.027251 p : 2.982949 px : 0.887236 py : 1.068462 dz2 : 0.026444 d : 0.110319 dxz : 0.026542 dyz : 0.009836 dx2y2 : 0.023026 dxy : 0.024471 17 C s : 2.833534 s : 2.833534 pz : 1.097394 p : 2.988816 px : 1.037736 py : 0.853686 dz2 : 0.015426 d : 0.107688 dxz : 0.023414 dyz : 0.019610 dx2y2 : 0.024961 dxy : 0.024277 18 C s : 2.830225 s : 2.830225 pz : 1.028710 p : 2.984156 px : 1.067830 py : 0.887617 dz2 : 0.026420 d : 0.110322 dxz : 0.009935 dyz : 0.026667 dx2y2 : 0.028547 dxy : 0.018754 19 C s : 2.833586 s : 2.833586 pz : 1.096417 p : 2.989911 px : 0.838693 py : 1.054801 dz2 : 0.015177 d : 0.107616 dxz : 0.021314 dyz : 0.022178 dx2y2 : 0.027537 dxy : 0.021409 20 C s : 2.875384 s : 2.875384 pz : 0.914197 p : 3.070964 px : 1.117995 py : 1.038772 dz2 : 0.019090 d : 0.091239 dxz : 0.025036 dyz : 0.019537 dx2y2 : 0.016005 dxy : 0.011570 21 C s : 2.876308 s : 2.876308 pz : 0.919517 p : 3.064604 px : 1.050337 py : 1.094750 dz2 : 0.022763 d : 0.091978 dxz : 0.015264 dyz : 0.023464 dx2y2 : 0.024292 dxy : 0.006196 22 H s : 0.841412 s : 0.841412 23 H s : 0.840806 s : 0.840806 24 H s : 0.840111 s : 0.840111 25 H s : 0.840709 s : 0.840709 26 H s : 0.850149 s : 0.850149 27 H s : 0.837781 s : 0.837781 28 H s : 0.846578 s : 0.846578 29 H s : 0.840250 s : 0.840250 30 H s : 0.840300 s : 0.840300 31 H s : 0.837226 s : 0.837226 32 H s : 0.849853 s : 0.849853 33 H s : 0.849444 s : 0.849444 34 H s : 0.832014 s : 0.832014 35 H s : 0.834171 s : 0.834171 36 H s : 0.825710 s : 0.825710 37 H s : 0.846705 s : 0.846705 38 H s : 0.833312 s : 0.833312 39 H s : 0.834149 s : 0.834149 40 H s : 0.826136 s : 0.826136 41 H s : 0.834377 s : 0.834377 42 H s : 0.831555 s : 0.831555 43 H s : 0.823368 s : 0.823368 44 H s : 0.836131 s : 0.836131 45 H s : 0.834247 s : 0.834247 46 H s : 0.831670 s : 0.831670 47 H s : 0.851620 s : 0.851620 48 H s : 0.837111 s : 0.837111 49 H s : 0.834174 s : 0.834174 50 H s : 0.831957 s : 0.831957 51 H s : 0.823617 s : 0.823617 52 H s : 0.825604 s : 0.825604 53 H s : 0.835154 s : 0.835154 54 C s : 2.771719 s : 2.771719 pz : 0.898135 p : 2.681521 px : 0.904009 py : 0.879377 dz2 : 0.060248 d : 0.310349 dxz : 0.084549 dyz : 0.076257 dx2y2 : 0.046494 dxy : 0.042801 55 O s : 3.535304 s : 3.535304 pz : 1.722183 p : 4.567753 px : 1.429605 py : 1.415965 dz2 : 0.004368 d : 0.031382 dxz : 0.003947 dyz : 0.003668 dx2y2 : 0.006975 dxy : 0.012424 56 C s : 2.859420 s : 2.859420 pz : 0.926212 p : 2.613511 px : 0.865128 py : 0.822171 dz2 : 0.080334 d : 0.393322 dxz : 0.084151 dyz : 0.058383 dx2y2 : 0.082781 dxy : 0.087673 57 F s : 3.725832 s : 3.725832 pz : 1.887315 p : 5.291058 px : 1.859728 py : 1.544015 dz2 : 0.002274 d : 0.013863 dxz : 0.000260 dyz : 0.002488 dx2y2 : 0.005427 dxy : 0.003414 58 F s : 3.733492 s : 3.733492 pz : 1.887187 p : 5.296922 px : 1.620167 py : 1.789568 dz2 : 0.002195 d : 0.013321 dxz : 0.001867 dyz : 0.000701 dx2y2 : 0.003039 dxy : 0.005518 59 F s : 3.719544 s : 3.719544 pz : 1.605063 p : 5.287491 px : 1.803207 py : 1.879221 dz2 : 0.005178 d : 0.014373 dxz : 0.005532 dyz : 0.001938 dx2y2 : 0.000924 dxy : 0.000802 SPIN 0 Fes : 0.009567 s : 0.009567 pz : 0.003579 p : 0.015609 px : 0.006018 py : 0.006012 dz2 : 0.146930 d : 2.024864 dxz : 0.805797 dyz : 0.804053 dx2y2 : 0.252487 dxy : 0.015596 f0 : -0.000237 f : -0.000040 f+1 : 0.000075 f-1 : 0.000095 f+2 : 0.000006 f-2 : 0.000002 f+3 : 0.000009 f-3 : 0.000010 g0 : -0.000011 g : 0.000007 g+1 : 0.000003 g-1 : 0.000003 g+2 : -0.000001 g-2 : 0.000011 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.007764 s : 0.007764 pz : -0.031136 p : 0.167362 px : 0.097619 py : 0.100878 dz2 : 0.000847 d : 0.009326 dxz : 0.004247 dyz : 0.004226 dx2y2 : -0.000017 dxy : 0.000023 f0 : 0.000143 f : 0.000575 f+1 : 0.000203 f-1 : 0.000204 f+2 : 0.000008 f-2 : 0.000026 f+3 : -0.000005 f-3 : -0.000005 2 H s : 0.006144 s : 0.006144 pz : -0.000691 p : 0.004217 px : 0.002400 py : 0.002508 3 N s : -0.005206 s : -0.005206 pz : -0.002998 p : -0.071426 px : -0.065108 py : -0.003320 dz2 : 0.000392 d : 0.002551 dxz : 0.001052 dyz : 0.000137 dx2y2 : 0.001466 dxy : -0.000496 f0 : 0.000009 f : 0.000135 f+1 : 0.000068 f-1 : -0.000002 f+2 : 0.000019 f-2 : 0.000005 f+3 : 0.000045 f-3 : -0.000010 4 N s : -0.004442 s : -0.004442 pz : -0.002119 p : -0.061008 px : -0.003832 py : -0.055057 dz2 : 0.000349 d : 0.002429 dxz : 0.000038 dyz : 0.001262 dx2y2 : 0.001230 dxy : -0.000449 f0 : 0.000007 f : 0.000104 f+1 : -0.000023 f-1 : 0.000034 f+2 : 0.000037 f-2 : 0.000034 f+3 : -0.000004 f-3 : 0.000020 5 N s : -0.004308 s : -0.004308 pz : -0.002154 p : -0.059206 px : -0.054988 py : -0.002065 dz2 : 0.000333 d : 0.002432 dxz : 0.001229 dyz : 0.000093 dx2y2 : 0.001337 dxy : -0.000561 f0 : 0.000008 f : 0.000104 f+1 : 0.000038 f-1 : -0.000026 f+2 : 0.000049 f-2 : 0.000020 f+3 : 0.000028 f-3 : -0.000013 6 N s : -0.005051 s : -0.005051 pz : -0.003096 p : -0.068897 px : -0.006909 py : -0.058892 dz2 : 0.000377 d : 0.002307 dxz : 0.000117 dyz : 0.000879 dx2y2 : 0.001152 dxy : -0.000217 f0 : 0.000003 f : 0.000120 f+1 : 0.000000 f-1 : 0.000064 f+2 : 0.000011 f-2 : 0.000009 f+3 : 0.000011 f-3 : 0.000023 7 O s : 0.002568 s : 0.002568 pz : -0.007743 p : 0.067895 px : 0.040475 py : 0.035164 dz2 : 0.001039 d : 0.007457 dxz : 0.003158 dyz : 0.003344 dx2y2 : -0.000010 dxy : -0.000075 f0 : 0.000015 f : 0.000147 f+1 : 0.000067 f-1 : 0.000063 f+2 : 0.000004 f-2 : -0.000002 f+3 : -0.000000 f-3 : -0.000000 8 C s : 0.000213 s : 0.000213 pz : 0.001838 p : 0.000584 px : -0.001387 py : 0.000133 dz2 : -0.000494 d : -0.001105 dxz : -0.000109 dyz : -0.000012 dx2y2 : -0.000439 dxy : -0.000051 9 C s : -0.000177 s : -0.000177 pz : 0.002528 p : 0.001192 px : -0.001725 py : 0.000388 dz2 : -0.000103 d : -0.000976 dxz : -0.000213 dyz : -0.000067 dx2y2 : -0.000497 dxy : -0.000096 10 C s : -0.000092 s : -0.000092 pz : -0.000046 p : -0.001413 px : -0.000782 py : -0.000585 dz2 : 0.000000 d : 0.000025 dxz : 0.000050 dyz : 0.000051 dx2y2 : -0.000098 dxy : 0.000022 11 C s : -0.000186 s : -0.000186 pz : 0.002695 p : 0.001291 px : 0.000397 py : -0.001801 dz2 : -0.000113 d : -0.001003 dxz : -0.000088 dyz : -0.000193 dx2y2 : -0.000605 dxy : -0.000003 12 C s : 0.000036 s : 0.000036 pz : 0.002494 p : 0.000869 px : 0.000152 py : -0.001777 dz2 : -0.000377 d : -0.001132 dxz : -0.000046 dyz : -0.000138 dx2y2 : -0.000552 dxy : -0.000019 13 C s : -0.000015 s : -0.000015 pz : 0.001048 p : -0.000139 px : -0.002225 py : 0.001037 dz2 : -0.000065 d : -0.001374 dxz : -0.000078 dyz : -0.000072 dx2y2 : -0.001010 dxy : -0.000148 14 C s : -0.000201 s : -0.000201 pz : -0.000141 p : -0.004162 px : -0.002305 py : -0.001717 dz2 : 0.000035 d : 0.000041 dxz : 0.000022 dyz : 0.000019 dx2y2 : -0.000069 dxy : 0.000035 15 C s : -0.000014 s : -0.000014 pz : 0.001229 p : 0.000084 px : 0.000855 py : -0.002000 dz2 : -0.000057 d : -0.001316 dxz : -0.000069 dyz : -0.000082 dx2y2 : -0.001095 dxy : -0.000014 16 C s : 0.000082 s : 0.000082 pz : 0.002677 p : 0.001431 px : -0.001140 py : -0.000107 dz2 : -0.000030 d : -0.001015 dxz : -0.000065 dyz : -0.000166 dx2y2 : -0.000118 dxy : -0.000636 17 C s : -0.000035 s : -0.000035 pz : 0.000067 p : -0.000461 px : -0.000784 py : 0.000256 dz2 : -0.000004 d : -0.000777 dxz : -0.000118 dyz : -0.000029 dx2y2 : -0.000385 dxy : -0.000240 18 C s : 0.000083 s : 0.000083 pz : 0.002803 p : 0.001500 px : -0.000355 py : -0.000948 dz2 : -0.000038 d : -0.001059 dxz : -0.000178 dyz : -0.000065 dx2y2 : -0.000355 dxy : -0.000423 19 C s : -0.000019 s : -0.000019 pz : 0.000043 p : -0.000378 px : 0.000153 py : -0.000574 dz2 : -0.000003 d : -0.000788 dxz : -0.000019 dyz : -0.000143 dx2y2 : -0.000200 dxy : -0.000423 20 C s : 0.000186 s : 0.000186 pz : 0.001750 p : 0.000470 px : 0.000171 py : -0.001451 dz2 : -0.000481 d : -0.001076 dxz : -0.000014 dyz : -0.000094 dx2y2 : -0.000318 dxy : -0.000169 21 C s : 0.000032 s : 0.000032 pz : 0.002685 p : 0.001243 px : -0.001645 py : 0.000204 dz2 : -0.000349 d : -0.001094 dxz : -0.000124 dyz : -0.000041 dx2y2 : -0.000539 dxy : -0.000042 22 H s : -0.005406 s : -0.005406 23 H s : -0.000326 s : -0.000326 24 H s : -0.000750 s : -0.000750 25 H s : -0.000679 s : -0.000679 26 H s : -0.000668 s : -0.000668 27 H s : -0.006035 s : -0.006035 28 H s : -0.000669 s : -0.000669 29 H s : -0.000251 s : -0.000251 30 H s : -0.005395 s : -0.005395 31 H s : -0.005792 s : -0.005792 32 H s : -0.000827 s : -0.000827 33 H s : -0.000444 s : -0.000444 34 H s : -0.005700 s : -0.005700 35 H s : -0.000205 s : -0.000205 36 H s : 0.000315 s : 0.000315 37 H s : 0.000309 s : 0.000309 38 H s : -0.005895 s : -0.005895 39 H s : -0.000238 s : -0.000238 40 H s : -0.002885 s : -0.002885 41 H s : 0.000230 s : 0.000230 42 H s : -0.004916 s : -0.004916 43 H s : -0.000214 s : -0.000214 44 H s : -0.007785 s : -0.007785 45 H s : -0.000098 s : -0.000098 46 H s : 0.000480 s : 0.000480 47 H s : 0.000425 s : 0.000425 48 H s : -0.007513 s : -0.007513 49 H s : -0.000055 s : -0.000055 50 H s : -0.004711 s : -0.004711 51 H s : -0.000162 s : -0.000162 52 H s : -0.002810 s : -0.002810 53 H s : 0.000217 s : 0.000217 54 C s : 0.000414 s : 0.000414 pz : -0.000798 p : -0.002580 px : -0.000991 py : -0.000791 dz2 : 0.000981 d : 0.002791 dxz : 0.000086 dyz : -0.000170 dx2y2 : 0.001196 dxy : 0.000698 55 O s : 0.000401 s : 0.000401 pz : 0.006109 p : 0.027769 px : 0.008980 py : 0.012680 dz2 : -0.000005 d : -0.000091 dxz : -0.000011 dyz : -0.000007 dx2y2 : -0.000060 dxy : -0.000009 56 C s : -0.000846 s : -0.000846 pz : -0.001176 p : -0.002207 px : -0.000744 py : -0.000287 dz2 : 0.000035 d : -0.000075 dxz : -0.000037 dyz : -0.000034 dx2y2 : -0.000011 dxy : -0.000027 57 F s : 0.000021 s : 0.000021 pz : 0.000258 p : 0.000333 px : 0.000016 py : 0.000059 dz2 : -0.000001 d : -0.000006 dxz : 0.000000 dyz : -0.000003 dx2y2 : -0.000001 dxy : -0.000002 58 F s : -0.000028 s : -0.000028 pz : -0.000104 p : -0.000393 px : -0.000291 py : 0.000002 dz2 : -0.000000 d : -0.000008 dxz : -0.000004 dyz : -0.000001 dx2y2 : -0.000003 dxy : -0.000001 59 F s : -0.000010 s : -0.000010 pz : -0.000437 p : -0.000477 px : -0.000042 py : 0.000003 dz2 : -0.000007 d : -0.000010 dxz : -0.000001 dyz : -0.000000 dx2y2 : -0.000001 dxy : -0.000001 ***************************** * 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 25.8251 26.0000 0.1749 6.6847 5.1758 1.5089 1 O 8.3730 8.0000 -0.3730 2.2138 2.1764 0.0374 2 H 0.6364 1.0000 0.3636 0.8975 0.8974 0.0001 3 N 7.8633 7.0000 -0.8633 3.7504 3.7437 0.0067 4 N 7.7483 7.0000 -0.7483 3.5991 3.5940 0.0050 5 N 7.7590 7.0000 -0.7590 3.6001 3.5953 0.0048 6 N 7.8727 7.0000 -0.8727 3.7613 3.7551 0.0063 7 O 8.3737 8.0000 -0.3737 1.7426 1.7380 0.0046 8 C 6.0446 6.0000 -0.0446 3.8198 3.8198 0.0000 9 C 5.9327 6.0000 0.0673 3.9727 3.9726 0.0000 10 C 6.1920 6.0000 -0.1920 4.1520 4.1520 0.0000 11 C 5.9288 6.0000 0.0712 3.9891 3.9891 0.0000 12 C 6.0310 6.0000 -0.0310 3.8673 3.8673 0.0000 13 C 5.9065 6.0000 0.0935 3.9991 3.9991 0.0000 14 C 6.1562 6.0000 -0.1562 4.1595 4.1595 0.0000 15 C 5.8965 6.0000 0.1035 3.9911 3.9911 0.0000 16 C 5.8453 6.0000 0.1547 3.9698 3.9698 0.0000 17 C 5.9031 6.0000 0.0969 4.0399 4.0399 0.0000 18 C 5.8565 6.0000 0.1435 3.9743 3.9743 0.0000 19 C 5.9010 6.0000 0.0990 4.0337 4.0337 0.0000 20 C 6.0363 6.0000 -0.0363 3.8258 3.8258 0.0000 21 C 6.0288 6.0000 -0.0288 3.8538 3.8538 0.0000 22 H 0.8423 1.0000 0.1577 0.9521 0.9520 0.0000 23 H 0.8224 1.0000 0.1776 0.9955 0.9955 0.0000 24 H 0.8135 1.0000 0.1865 0.9627 0.9627 0.0000 25 H 0.8248 1.0000 0.1752 0.9631 0.9631 0.0000 26 H 0.8355 1.0000 0.1645 0.9823 0.9823 0.0000 27 H 0.8362 1.0000 0.1638 0.9458 0.9457 0.0001 28 H 0.8265 1.0000 0.1735 0.9741 0.9741 0.0000 29 H 0.8205 1.0000 0.1795 0.9876 0.9876 0.0000 30 H 0.8425 1.0000 0.1575 0.9529 0.9529 0.0000 31 H 0.8362 1.0000 0.1638 0.9461 0.9460 0.0001 32 H 0.8435 1.0000 0.1565 0.9906 0.9906 0.0000 33 H 0.8333 1.0000 0.1667 0.9876 0.9876 0.0000 34 H 0.8431 1.0000 0.1569 0.9505 0.9504 0.0001 35 H 0.8318 1.0000 0.1682 0.9429 0.9429 0.0000 36 H 0.8365 1.0000 0.1635 0.9397 0.9397 0.0000 37 H 0.8367 1.0000 0.1633 0.9502 0.9502 0.0000 38 H 0.8463 1.0000 0.1537 0.9496 0.9496 0.0001 39 H 0.8356 1.0000 0.1644 0.9440 0.9440 0.0000 40 H 0.8407 1.0000 0.1593 0.9560 0.9560 0.0000 41 H 0.8444 1.0000 0.1556 0.9669 0.9669 0.0000 42 H 0.8534 1.0000 0.1466 0.9540 0.9539 0.0000 43 H 0.8349 1.0000 0.1651 0.9563 0.9562 0.0000 44 H 0.8546 1.0000 0.1454 0.9515 0.9514 0.0001 45 H 0.8490 1.0000 0.1510 0.9558 0.9558 -0.0000 46 H 0.8457 1.0000 0.1543 0.9415 0.9415 0.0000 47 H 0.8512 1.0000 0.1488 0.9727 0.9727 0.0000 48 H 0.8585 1.0000 0.1415 0.9529 0.9528 0.0001 49 H 0.8490 1.0000 0.1510 0.9557 0.9557 -0.0000 50 H 0.8550 1.0000 0.1450 0.9549 0.9549 0.0000 51 H 0.8365 1.0000 0.1635 0.9573 0.9573 0.0000 52 H 0.8397 1.0000 0.1603 0.9555 0.9555 0.0000 53 H 0.8471 1.0000 0.1529 0.9668 0.9668 0.0000 54 C 5.8955 6.0000 0.1045 4.2078 4.2078 0.0000 55 O 8.2326 8.0000 -0.2326 2.3166 2.3160 0.0006 56 C 5.4596 6.0000 0.5404 4.3447 4.3447 0.0000 57 F 9.1434 9.0000 -0.1434 1.2221 1.2221 0.0000 58 F 9.1595 9.0000 -0.1595 1.2055 1.2055 0.0000 59 F 9.1315 9.0000 -0.1315 1.2395 1.2395 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.3655 B( 0-Fe, 3-N ) : 0.4320 B( 0-Fe, 4-N ) : 0.4308 B( 0-Fe, 5-N ) : 0.4373 B( 0-Fe, 6-N ) : 0.4313 B( 0-Fe, 7-O ) : 0.6325 B( 0-Fe, 9-C ) : 0.1092 B( 0-Fe, 11-C ) : 0.1119 B( 1-O , 2-H ) : 0.8044 B( 3-N , 8-C ) : 0.9923 B( 3-N , 13-C ) : 0.9927 B( 3-N , 18-C ) : 1.0109 B( 4-N , 11-C ) : 0.9538 B( 4-N , 12-C ) : 1.0397 B( 4-N , 19-C ) : 0.9594 B( 5-N , 9-C ) : 0.9547 B( 5-N , 17-C ) : 0.9599 B( 5-N , 21-C ) : 1.0390 B( 6-N , 15-C ) : 0.9938 B( 6-N , 16-C ) : 1.0096 B( 6-N , 20-C ) : 1.0001 B( 7-O , 54-C ) : 1.0509 B( 8-C , 22-H ) : 0.8840 B( 8-C , 23-H ) : 0.8780 B( 8-C , 24-H ) : 0.8845 B( 9-C , 10-C ) : 1.1374 B( 9-C , 34-H ) : 0.8517 B( 9-C , 35-H ) : 0.8549 B( 10-C , 11-C ) : 1.1456 B( 10-C , 36-H ) : 0.8717 B( 10-C , 37-H ) : 0.9032 B( 11-C , 38-H ) : 0.8533 B( 11-C , 39-H ) : 0.8568 B( 12-C , 25-H ) : 0.8884 B( 12-C , 26-H ) : 0.8940 B( 12-C , 27-H ) : 0.8865 B( 13-C , 14-C ) : 1.1515 B( 13-C , 44-H ) : 0.8608 B( 13-C , 45-H ) : 0.8720 B( 14-C , 15-C ) : 1.1528 B( 14-C , 46-H ) : 0.8762 B( 14-C , 47-H ) : 0.8737 B( 15-C , 48-H ) : 0.8610 B( 15-C , 49-H ) : 0.8718 B( 16-C , 17-C ) : 1.2012 B( 16-C , 50-H ) : 0.8662 B( 16-C , 51-H ) : 0.8294 B( 17-C , 52-H ) : 0.8432 B( 17-C , 53-H ) : 0.8713 B( 18-C , 19-C ) : 1.1996 B( 18-C , 42-H ) : 0.8650 B( 18-C , 43-H ) : 0.8310 B( 19-C , 40-H ) : 0.8405 B( 19-C , 41-H ) : 0.8708 B( 20-C , 28-H ) : 0.8864 B( 20-C , 29-H ) : 0.8818 B( 20-C , 30-H ) : 0.8819 B( 21-C , 31-H ) : 0.8851 B( 21-C , 32-H ) : 0.8924 B( 21-C , 33-H ) : 0.8851 B( 54-C , 55-O ) : 2.1008 B( 54-C , 56-C ) : 0.8787 B( 56-C , 57-F ) : 1.1451 B( 56-C , 58-F ) : 1.1032 B( 56-C , 59-F ) : 1.1786 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 45 sec Total time .... 45.020 sec Sum of individual times .... 42.694 sec ( 94.8%) Fock matrix formation .... 38.309 sec ( 85.1%) Split-RI-J .... 3.266 sec ( 8.5% of F) Chain of spheres X .... 30.628 sec ( 79.9% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.590 sec ( 6.8% of F) Basis function eval. .... 0.265 sec ( 10.2% of XC) Density eval. .... 0.577 sec ( 22.3% of XC) XC-Functional eval. .... 0.024 sec ( 0.9% of XC) XC-Potential eval. .... 0.859 sec ( 33.2% of XC) Diagonalization .... 0.192 sec ( 0.4%) Density matrix formation .... 0.057 sec ( 0.1%) Population analysis .... 0.246 sec ( 0.5%) Initial guess .... 0.307 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.208 sec ( 0.5%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.190 sec ( 0.4%) Grid generation .... 3.393 sec ( 7.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2633.827616145207 ------------------------- -------------------- *************************************** * 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 = (-0.185554, -0.015590 -1.540212) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -2.97495 -1.03770 -31.11749 Nuclear contribution : 2.40161 2.29565 36.94369 ----------------------------------------- Total Dipole Moment : -0.57333 1.25796 5.82620 ----------------------------------------- Magnitude (a.u.) : 5.98797 Magnitude (Debye) : 15.22020 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.007851 0.006170 0.005764 Rotational constants in MHz : 235.359152 184.966966 172.800124 Dipole components along the rotational axes: x,y,z [a.u.] : 5.706700 1.752660 0.466349 x,y,z [Debye]: 14.505280 4.454909 1.185365 ************************************************************ * 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 ( 0.3 sec) done ( 2.4 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 314.6 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.6 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.5 sec) IBatch 2 (of 2): done ( 34.6 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 4.1 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 1.6 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.8 sec) Calculating energy weighted overlap derivatives ... done ( 0.3 sec) Two electron integral derivatives (RI) ... done ( 171.7 sec) Exchange-correlation integral derivatives ... done ( 224.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 2.5 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 267.0 sec) XC Response fock operator R(S(x)) ... done ( 101.6 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 15.6 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.215463752496 CP-SCF ITERATION 2: 0.005706320828 CP-SCF ITERATION 3: 0.002380568306 CP-SCF ITERATION 4: 0.000772514537 CP-SCF ITERATION 5: 0.000371412532 CP-SCF ITERATION 6: 0.000211857455 CP-SCF ITERATION 7: 0.000104029416 CP-SCF ITERATION 8: 0.000032756756 CP-SCF ITERATION 9: 0.000021733552 CP-SCF ITERATION 10: 0.000009183932 CP-SCF ITERATION 11: 0.000003021850 CP-SCF ITERATION 12: 0.000002543933 CP-SCF ITERATION 13: 0.000000604452 CP-SCF ITERATION 14: 0.000000207007 CP-SCF ITERATION 15: 0.000000064117 CP-SCF ITERATION 16: 0.000000021946 CP-SCF ITERATION 17: 0.000000009932 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.009623040161 CP-SCF ITERATION 2: 0.000480420950 CP-SCF ITERATION 3: 0.000130490646 CP-SCF ITERATION 4: 0.000006194998 CP-SCF ITERATION 5: 0.000002851870 CP-SCF ITERATION 6: 0.000001440797 CP-SCF ITERATION 7: 0.000000516824 CP-SCF ITERATION 8: 0.000000288826 CP-SCF ITERATION 9: 0.000000235825 CP-SCF ITERATION 10: 0.000000097237 CP-SCF ITERATION 11: 0.000000055248 CP-SCF ITERATION 12: 0.000000015601 CP-SCF ITERATION 13: 0.000000009928 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.062745712508 CP-SCF ITERATION 2: 0.003449426870 CP-SCF ITERATION 3: 0.000952915967 CP-SCF ITERATION 4: 0.000211458729 CP-SCF ITERATION 5: 0.000061817299 CP-SCF ITERATION 6: 0.000017375222 CP-SCF ITERATION 7: 0.000010391339 CP-SCF ITERATION 8: 0.000007456108 CP-SCF ITERATION 9: 0.000004907764 CP-SCF ITERATION 10: 0.000002730304 CP-SCF ITERATION 11: 0.000001053786 CP-SCF ITERATION 12: 0.000000361947 CP-SCF ITERATION 13: 0.000000110955 CP-SCF ITERATION 14: 0.000000027661 CP-SCF ITERATION 15: 0.000000009902 ... done ( 4211.1 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 ( 636.5 sec) Exchange-correlation Hessian ... done ( 93.4 sec) Dipol derivatives ... done ( 13.8 sec) Total SCF Hessian time: 0 days 1 hours 42 min 22 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2520.1 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: -111.25 cm**-1 ***imaginary mode*** 7: 33.10 cm**-1 8: 43.26 cm**-1 9: 48.29 cm**-1 10: 60.90 cm**-1 11: 104.97 cm**-1 12: 120.47 cm**-1 13: 135.76 cm**-1 14: 146.37 cm**-1 15: 153.00 cm**-1 16: 167.50 cm**-1 17: 192.07 cm**-1 18: 203.82 cm**-1 19: 207.30 cm**-1 20: 210.74 cm**-1 21: 220.55 cm**-1 22: 221.41 cm**-1 23: 229.86 cm**-1 24: 249.05 cm**-1 25: 262.54 cm**-1 26: 270.82 cm**-1 27: 285.73 cm**-1 28: 289.57 cm**-1 29: 296.09 cm**-1 30: 300.99 cm**-1 31: 302.35 cm**-1 32: 308.27 cm**-1 33: 313.05 cm**-1 34: 318.86 cm**-1 35: 334.49 cm**-1 36: 342.86 cm**-1 37: 355.14 cm**-1 38: 363.21 cm**-1 39: 371.56 cm**-1 40: 408.89 cm**-1 41: 418.35 cm**-1 42: 422.31 cm**-1 43: 443.06 cm**-1 44: 447.29 cm**-1 45: 451.22 cm**-1 46: 453.89 cm**-1 47: 482.37 cm**-1 48: 490.65 cm**-1 49: 498.53 cm**-1 50: 500.20 cm**-1 51: 507.19 cm**-1 52: 521.82 cm**-1 53: 525.04 cm**-1 54: 527.29 cm**-1 55: 556.30 cm**-1 56: 592.87 cm**-1 57: 595.93 cm**-1 58: 618.49 cm**-1 59: 667.30 cm**-1 60: 693.53 cm**-1 61: 724.52 cm**-1 62: 729.76 cm**-1 63: 759.95 cm**-1 64: 774.14 cm**-1 65: 789.16 cm**-1 66: 824.82 cm**-1 67: 865.24 cm**-1 68: 870.60 cm**-1 69: 877.98 cm**-1 70: 880.55 cm**-1 71: 898.95 cm**-1 72: 924.64 cm**-1 73: 926.51 cm**-1 74: 950.83 cm**-1 75: 961.48 cm**-1 76: 967.85 cm**-1 77: 976.48 cm**-1 78: 977.24 cm**-1 79: 1000.74 cm**-1 80: 1005.43 cm**-1 81: 1026.28 cm**-1 82: 1038.55 cm**-1 83: 1044.72 cm**-1 84: 1064.00 cm**-1 85: 1080.28 cm**-1 86: 1086.82 cm**-1 87: 1106.42 cm**-1 88: 1112.49 cm**-1 89: 1120.37 cm**-1 90: 1126.56 cm**-1 91: 1142.85 cm**-1 92: 1146.97 cm**-1 93: 1153.18 cm**-1 94: 1158.52 cm**-1 95: 1164.47 cm**-1 96: 1171.70 cm**-1 97: 1189.19 cm**-1 98: 1196.13 cm**-1 99: 1209.64 cm**-1 100: 1214.46 cm**-1 101: 1221.66 cm**-1 102: 1252.10 cm**-1 103: 1255.30 cm**-1 104: 1260.19 cm**-1 105: 1266.04 cm**-1 106: 1271.13 cm**-1 107: 1276.41 cm**-1 108: 1301.55 cm**-1 109: 1310.36 cm**-1 110: 1315.02 cm**-1 111: 1317.91 cm**-1 112: 1339.28 cm**-1 113: 1356.81 cm**-1 114: 1361.69 cm**-1 115: 1362.48 cm**-1 116: 1369.99 cm**-1 117: 1390.12 cm**-1 118: 1393.34 cm**-1 119: 1398.06 cm**-1 120: 1403.22 cm**-1 121: 1410.94 cm**-1 122: 1414.50 cm**-1 123: 1416.22 cm**-1 124: 1418.79 cm**-1 125: 1420.35 cm**-1 126: 1424.45 cm**-1 127: 1425.27 cm**-1 128: 1426.54 cm**-1 129: 1430.00 cm**-1 130: 1434.39 cm**-1 131: 1435.58 cm**-1 132: 1439.54 cm**-1 133: 1439.97 cm**-1 134: 1444.33 cm**-1 135: 1445.54 cm**-1 136: 1447.06 cm**-1 137: 1447.69 cm**-1 138: 1454.47 cm**-1 139: 1456.10 cm**-1 140: 1456.37 cm**-1 141: 1460.05 cm**-1 142: 1466.12 cm**-1 143: 1473.75 cm**-1 144: 1477.83 cm**-1 145: 1485.09 cm**-1 146: 1813.22 cm**-1 147: 3042.98 cm**-1 148: 3044.45 cm**-1 149: 3045.84 cm**-1 150: 3047.06 cm**-1 151: 3049.44 cm**-1 152: 3050.22 cm**-1 153: 3050.79 cm**-1 154: 3057.17 cm**-1 155: 3061.26 cm**-1 156: 3062.43 cm**-1 157: 3070.40 cm**-1 158: 3072.59 cm**-1 159: 3083.12 cm**-1 160: 3085.75 cm**-1 161: 3095.38 cm**-1 162: 3105.99 cm**-1 163: 3119.41 cm**-1 164: 3127.98 cm**-1 165: 3131.86 cm**-1 166: 3137.43 cm**-1 167: 3145.67 cm**-1 168: 3148.62 cm**-1 169: 3162.31 cm**-1 170: 3166.00 cm**-1 171: 3167.93 cm**-1 172: 3169.65 cm**-1 173: 3172.65 cm**-1 174: 3181.07 cm**-1 175: 3224.07 cm**-1 176: 3225.71 cm**-1 177: 3230.12 cm**-1 178: 3238.10 cm**-1 179: 3784.03 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 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0.001618 0.003602 118 0.002270 0.000105 -0.000241 -0.000644 -0.001022 0.001821 119 -0.006195 -0.000191 0.000476 0.000260 0.002334 0.002061 120 -0.000185 -0.000085 0.000162 -0.000639 -0.000256 0.000359 121 -0.002191 -0.001476 0.005480 -0.007973 -0.002121 0.000565 122 -0.001708 -0.001089 0.004117 -0.006693 -0.001875 0.000208 123 0.004559 0.003065 -0.012015 0.017111 0.004505 0.000070 124 0.002361 0.001529 -0.006008 0.008121 0.002063 0.000058 125 -0.008854 -0.006725 0.025885 -0.030206 -0.007531 -0.000025 126 0.001507 0.000340 -0.001606 0.000858 -0.000095 0.000443 127 0.000121 0.000051 -0.000209 -0.000012 0.000059 0.000337 128 0.000147 0.000110 -0.000482 0.000008 -0.000066 0.000118 129 0.001258 -0.000069 0.000066 0.001036 0.000130 -0.000940 130 0.000706 0.000160 -0.000735 0.001332 0.000288 -0.000310 131 -0.003724 0.000633 -0.001845 -0.003730 -0.000623 0.000960 132 0.000288 -0.001008 0.003468 -0.000452 -0.000262 0.000173 133 -0.000016 -0.000108 0.000037 -0.000019 -0.000009 -0.000205 134 0.000011 -0.000140 0.000389 -0.000027 0.000026 0.000451 135 0.000078 0.000067 0.000655 -0.000039 -0.000051 -0.000208 136 -0.000102 -0.000370 -0.000224 0.000012 0.000060 0.000035 137 -0.000484 -0.001114 -0.000710 -0.000009 0.000231 0.001245 138 -0.000395 -0.001719 -0.002846 0.000160 0.000056 0.000115 139 0.000454 0.001827 0.003457 -0.000171 -0.000079 -0.000132 140 -0.000280 -0.000986 -0.001713 0.000095 0.000048 0.000103 141 0.000271 0.000897 0.002829 -0.000185 -0.000053 -0.000118 142 -0.000340 -0.002102 -0.002802 0.000138 0.000080 0.000143 143 -0.002652 -0.014928 -0.026924 0.001498 0.000685 0.000030 144 -0.000193 -0.000571 -0.000055 0.000013 0.000062 0.000183 145 -0.000626 -0.003523 -0.000894 0.000104 0.000320 -0.000255 146 -0.000096 0.000542 0.000089 0.000032 0.000002 0.000436 147 0.000173 -0.000181 0.000357 -0.000063 -0.000026 -0.000023 148 -0.000424 -0.000399 -0.000483 0.000070 0.000026 0.000227 149 -0.001673 0.000589 -0.001395 0.000289 0.000069 0.001165 150 -0.000906 0.000412 0.000143 0.000024 -0.000034 -0.000482 151 -0.004057 0.001618 0.000550 0.000562 -0.000565 -0.000439 152 0.000302 -0.000478 -0.000151 -0.000061 -0.000024 0.000029 153 -0.003258 0.001053 0.000332 0.000641 -0.001435 0.000480 154 -0.004216 0.000287 0.000121 0.000435 -0.000723 0.000683 155 -0.013451 -0.000276 0.000107 0.001833 -0.003680 0.000072 156 0.001443 -0.006591 -0.001805 -0.002650 0.006946 -0.000650 157 0.000200 0.000769 0.000248 0.000253 -0.000400 -0.000297 158 -0.001530 0.005100 0.001423 0.002217 -0.006062 0.000199 159 -0.007506 0.009723 0.002790 0.004103 -0.010518 -0.000085 160 -0.009592 0.012575 0.003618 0.005603 -0.014726 0.000003 161 -0.020210 0.030386 0.008544 0.011197 -0.028159 -0.000006 162 0.000024 0.000124 0.000312 0.000039 -0.000055 -0.000482 163 -0.000136 -0.000336 -0.000387 0.000113 0.000002 0.000536 164 -0.000282 0.000017 -0.000203 0.000036 -0.000094 0.000521 165 -0.000071 -0.000309 0.000145 -0.000025 0.000017 0.000200 166 0.000076 -0.000198 0.000312 -0.000047 -0.000002 -0.000204 167 0.000080 0.000202 0.000543 -0.000042 0.000003 -0.000098 168 -0.000187 0.000043 -0.000010 0.000100 -0.000259 0.000152 169 -0.000339 0.000055 0.000004 0.000123 -0.000123 -0.000090 170 -0.000039 -0.000022 0.000057 0.000000 0.000092 0.000209 171 -0.000057 -0.000008 0.000004 0.000045 0.000029 -0.000029 172 0.000085 -0.000000 0.000010 -0.000017 0.000006 0.000040 173 0.000100 -0.000007 -0.000013 0.000012 -0.000010 -0.000020 174 0.000019 -0.000010 -0.000016 -0.000014 0.000015 -0.000060 175 0.000101 0.000016 -0.000004 -0.000041 0.000077 -0.000003 176 0.000175 -0.000020 -0.000023 -0.000061 0.000153 -0.000030 177 0.000013 -0.000003 0.000002 -0.000009 0.000041 -0.000005 178 0.000022 -0.000001 -0.000002 -0.000012 0.000003 0.000014 179 0.000008 0.000003 -0.000005 0.000001 -0.000036 -0.000085 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 33.10 1.281236 ( -0.881513 -0.709671 0.023185) 8: 43.26 0.518971 ( -0.022197 0.702187 -0.159410) 9: 48.29 0.581280 ( 0.238185 -0.665498 0.285764) 10: 60.90 1.501481 ( -0.870925 0.629742 0.588553) 11: 104.97 1.971858 ( 0.948468 1.022671 -0.162513) 12: 120.47 9.000403 ( 1.290450 -0.956651 2.533764) 13: 135.76 2.620855 ( 1.257449 1.005364 0.170058) 14: 146.37 9.202159 ( -2.215782 -1.366273 1.557488) 15: 153.00 16.082684 ( -0.040185 -1.790571 -3.588165) 16: 167.50 0.038871 ( 0.000060 0.039349 0.193191) 17: 192.07 0.533187 ( -0.232566 0.690840 -0.042895) 18: 203.82 1.477939 ( 1.003656 0.578180 -0.369216) 19: 207.30 1.583645 ( -0.462932 -0.288259 -1.134128) 20: 210.74 1.080831 ( 0.675765 0.787091 -0.068273) 21: 220.55 0.707303 ( -0.497561 -0.659428 0.157771) 22: 221.41 2.887778 ( 0.805726 -0.938665 -1.165114) 23: 229.86 0.025559 ( -0.087904 0.133535 -0.000014) 24: 249.05 9.335771 ( 2.081310 -2.234324 -0.108255) 25: 262.54 7.417876 ( 1.627780 2.121531 -0.517026) 26: 270.82 3.227664 ( 1.337132 -0.951367 0.731194) 27: 285.73 8.897769 ( -2.295887 -1.894609 -0.192691) 28: 289.57 0.117111 ( -0.323575 0.100289 0.048504) 29: 296.09 4.557216 ( -1.640350 -1.366184 0.003034) 30: 300.99 15.924423 ( -2.037959 1.615689 3.026664) 31: 302.35 0.852220 ( -0.814357 0.048949 0.432027) 32: 308.27 1.441237 ( -0.483135 -0.961964 -0.531453) 33: 313.05 12.713542 ( 3.504001 0.575594 -0.322813) 34: 318.86 59.823542 ( 5.039920 5.866736 -0.064487) 35: 334.49 0.612627 ( 0.346046 -0.440422 -0.546724) 36: 342.86 1.902363 ( -0.136800 -0.643956 -1.212011) 37: 355.14 6.898581 ( 1.151247 -2.271819 0.641911) 38: 363.21 11.725497 ( 2.783864 1.993464 0.041223) 39: 371.56 2.157533 ( 0.380463 -0.914562 1.084600) 40: 408.89 2.644673 ( 0.715165 -0.915416 -1.138080) 41: 418.35 4.975300 ( -1.716032 -1.404579 -0.240191) 42: 422.31 4.920546 ( 0.707659 -0.465241 -2.050199) 43: 443.06 2.265663 ( 0.489332 -0.915607 1.089899) 44: 447.29 0.117854 ( -0.027255 -0.045762 0.339142) 45: 451.22 5.815554 ( 2.007696 1.263019 -0.435308) 46: 453.89 2.956324 ( -0.880814 -1.440401 -0.325169) 47: 482.37 1.439627 ( -0.387665 0.781303 0.823959) 48: 490.65 0.427433 ( 0.419388 0.500392 0.033971) 49: 498.53 21.094636 ( 1.620216 -0.836772 4.215371) 50: 500.20 1.868193 ( 0.160748 -0.076542 -1.355173) 51: 507.19 2.350893 ( 1.084366 1.078035 -0.113505) 52: 521.82 2.796737 ( 1.137285 1.202161 -0.241101) 53: 525.04 3.618012 ( 0.699058 0.240672 1.752543) 54: 527.29 9.659007 ( -1.669123 -2.227979 1.381718) 55: 556.30 16.545620 ( 0.755314 -0.974019 3.876391) 56: 592.87 7.264909 ( -1.172641 1.215625 2.100495) 57: 595.93 0.832732 ( -0.213841 0.122274 0.878666) 58: 618.49 24.775002 ( -0.728135 0.161544 -4.921252) 59: 667.30 428.005891 ( 4.527361 -3.465510 19.887160) 60: 693.53 111.731951 ( 2.498375 -3.121585 -9.784977) 61: 724.52 17.172856 ( 1.808595 -2.059834 -3.107881) 62: 729.76 25.380571 ( 3.627491 -2.271328 2.657621) 63: 759.95 0.950773 ( -0.123008 0.130936 0.958383) 64: 774.14 0.567709 ( -0.596012 -0.460921 -0.005443) 65: 789.16 26.380709 ( 3.400714 3.833269 -0.349145) 66: 824.82 51.130133 ( 5.406969 4.677988 -0.106078) 67: 865.24 17.512562 ( -3.765450 1.730574 0.582289) 68: 870.60 3.653683 ( -1.179637 1.459206 -0.364499) 69: 877.98 2.942618 ( -1.307285 -1.091227 -0.206997) 70: 880.55 14.930487 ( -2.425156 2.740839 1.239721) 71: 898.95 1.394404 ( -0.276231 -1.147098 0.047622) 72: 924.64 19.932004 ( 2.861727 -3.222926 1.164161) 73: 926.51 2.411547 ( 0.999735 1.140756 -0.332792) 74: 950.83 1.595675 ( -0.859936 -0.921773 -0.080740) 75: 961.48 2.634428 ( 0.933388 -1.253874 -0.437051) 76: 967.85 3.325303 ( 0.091723 -0.535563 -1.740707) 77: 976.48 13.781831 ( 0.654271 -3.647214 -0.227142) 78: 977.24 57.357106 ( 5.435290 -5.198623 -0.888281) 79: 1000.74 59.022999 ( 6.071679 -3.944233 -2.569189) 80: 1005.43 64.073513 ( 4.633129 6.492980 0.669951) 81: 1026.28 23.225565 ( 3.092595 -3.497911 -1.194169) 82: 1038.55 7.849814 ( 1.959168 2.002824 0.013031) 83: 1044.72 18.963884 ( -0.241531 -0.060356 -4.347632) 84: 1064.00 3.733582 ( -0.574719 0.267285 -1.825333) 85: 1080.28 76.114201 ( 6.647592 5.648142 0.149061) 86: 1086.82 2.552849 ( -0.581211 -0.947908 1.147394) 87: 1106.42 7.254368 ( 2.110018 1.671836 -0.084585) 88: 1112.49 16.111317 ( 3.240553 2.368099 0.047283) 89: 1120.37 1.211233 ( 0.845651 0.422501 0.563560) 90: 1126.56 44.810297 ( 1.470428 -2.987438 5.807181) 91: 1142.85 0.309094 ( -0.414785 0.365748 0.057232) 92: 1146.97 56.080616 ( -2.623169 6.275315 3.133691) 93: 1153.18 20.788884 ( 3.325297 3.089431 0.432089) 94: 1158.52 99.828336 ( -9.258022 0.908909 -3.645715) 95: 1164.47 303.166691 ( -8.865291 -10.964841 -10.214968) 96: 1171.70 116.780339 ( 6.526535 5.732480 6.428324) 97: 1189.19 11.968003 ( 2.300867 -2.487516 0.697336) 98: 1196.13 783.475288 ( 0.159175 9.811914 -26.214048) 99: 1209.64 3.363844 ( -0.352675 1.352329 1.187717) 100: 1214.46 21.578548 ( 3.215217 3.302870 -0.576174) 101: 1221.66 9.269401 ( -0.110187 0.461644 -3.007348) 102: 1252.10 7.875949 ( -1.524015 -2.285632 -0.573771) 103: 1255.30 667.758930 (-10.892489 10.144737 21.123374) 104: 1260.19 1.803439 ( 0.162511 1.321101 -0.178100) 105: 1266.04 9.075372 ( -2.671353 -1.270837 0.569403) 106: 1271.13 8.183392 ( 1.982575 -2.061747 0.044589) 107: 1276.41 0.803221 ( -0.550736 -0.697750 -0.114261) 108: 1301.55 26.243355 ( 1.559215 -1.490052 4.646714) 109: 1310.36 4.930731 ( 1.808666 1.287214 -0.050361) 110: 1315.02 1.023739 ( -0.087966 0.862512 0.521607) 111: 1317.91 18.532127 ( -3.507402 -2.487498 -0.206427) 112: 1339.28 12.453497 ( 1.073924 -1.281781 3.107607) 113: 1356.81 0.882506 ( 0.146972 0.900371 0.224137) 114: 1361.69 3.806572 ( 1.247413 -1.248870 -0.831179) 115: 1362.48 14.659406 ( -3.138385 -2.183382 -0.206867) 116: 1369.99 1.015380 ( 0.916261 0.415206 -0.058734) 117: 1390.12 115.673346 ( -5.887177 7.526949 4.935539) 118: 1393.34 136.459017 ( 3.028789 -4.350564 -10.409517) 119: 1398.06 73.853732 ( -3.288558 4.114470 6.790453) 120: 1403.22 0.979176 ( -0.181363 0.954448 -0.187918) 121: 1410.94 47.426601 ( 4.738514 -4.933499 0.796039) 122: 1414.50 60.819455 ( -4.327652 5.985753 2.502328) 123: 1416.22 25.478339 ( -4.189909 -2.784349 0.412802) 124: 1418.79 3.479344 ( 0.619718 1.755000 0.123558) 125: 1420.35 1.184639 ( -0.403736 -0.764663 -0.661005) 126: 1424.45 2.960442 ( -0.082017 0.303964 -1.691544) 127: 1425.27 31.861174 ( 0.733786 -0.508915 5.573485) 128: 1426.54 1.416750 ( 1.044597 0.418706 -0.387625) 129: 1430.00 0.197533 ( -0.164433 0.122501 -0.394320) 130: 1434.39 5.771576 ( 0.331273 -2.229609 0.831070) 131: 1435.58 26.076613 ( -3.373983 -2.813353 -2.603440) 132: 1439.54 24.742857 ( 4.150595 2.734405 -0.196093) 133: 1439.97 39.100207 ( 4.860253 3.623947 -1.531391) 134: 1444.33 29.024891 ( -0.648005 -0.050996 5.348119) 135: 1445.54 7.292067 ( 0.966673 2.461067 0.548414) 136: 1447.06 22.435741 ( -3.276869 3.416697 0.155085) 137: 1447.69 44.036084 ( 4.350951 -4.089722 2.894734) 138: 1454.47 7.087096 ( -1.507640 1.866532 1.153333) 139: 1456.10 12.309150 ( -2.072092 -2.311039 -1.635446) 140: 1456.37 6.045575 ( 2.140984 0.182290 1.195212) 141: 1460.05 20.462762 ( -2.203652 -1.808703 -3.512160) 142: 1466.12 22.312915 ( 1.424647 3.019963 -3.341126) 143: 1473.75 17.029527 ( 3.778663 -0.334865 -1.624530) 144: 1477.83 33.764900 ( 3.099697 3.121718 3.796268) 145: 1485.09 42.838092 ( 1.090539 3.217345 -5.594418) 146: 1813.22 775.700234 (-12.872410 13.499135 20.682714) 147: 3042.98 5.725825 ( -1.575783 -1.462491 -1.050644) 148: 3044.45 7.008208 ( 0.914184 0.902232 -2.314833) 149: 3045.84 2.082170 ( -1.164547 -0.057383 0.850122) 150: 3047.06 2.117416 ( 0.255051 -0.447585 -1.360894) 151: 3049.44 10.317402 ( -3.183243 -0.304707 -0.302518) 152: 3050.22 13.398612 ( 1.519364 3.307430 -0.388652) 153: 3050.79 16.471511 ( 1.714953 3.678292 0.024857) 154: 3057.17 9.184367 ( -2.901405 0.765175 -0.425114) 155: 3061.26 14.782343 ( -3.669560 -0.814970 -0.807771) 156: 3062.43 14.166075 ( -1.252720 -3.437649 0.882803) 157: 3070.40 9.811260 ( -1.778936 2.290889 1.182571) 158: 3072.59 2.669443 ( -1.025590 1.262559 -0.153471) 159: 3083.12 10.347456 ( -1.929567 -2.562938 0.235747) 160: 3085.75 7.895271 ( -2.422416 -1.384918 -0.330412) 161: 3095.38 6.566650 ( 1.667038 -1.151937 1.568654) 162: 3105.99 0.956751 ( -0.122107 0.759873 -0.603685) 163: 3119.41 0.543137 ( -0.076977 0.110120 -0.724628) 164: 3127.98 8.570722 ( -1.376734 1.633924 -2.001404) 165: 3131.86 0.059603 ( -0.066482 0.065509 -0.225593) 166: 3137.43 6.488809 ( 0.565764 -0.540002 2.424277) 167: 3145.67 0.445991 ( 0.520453 -0.340707 -0.242978) 168: 3148.62 0.340074 ( -0.130372 0.512924 0.244921) 169: 3162.31 0.391469 ( -0.171815 -0.593279 -0.099847) 170: 3166.00 0.986968 ( -0.957458 -0.165518 -0.206992) 171: 3167.93 1.843671 ( 0.031175 1.111548 -0.779204) 172: 3169.65 2.602586 ( -0.988077 0.246579 -1.251195) 173: 3172.65 2.236260 ( -0.021543 -0.736925 1.301052) 174: 3181.07 1.666041 ( 0.767887 -0.604248 0.843371) 175: 3224.07 1.777147 ( 0.371683 0.775519 -1.018612) 176: 3225.71 5.439920 ( -1.015826 -0.294035 -2.078836) 177: 3230.12 2.245754 ( -1.495808 -0.090834 -0.007789) 178: 3238.10 1.958587 ( -0.429583 1.101226 -0.749231) 179: 3784.03 383.898950 ( 8.509324 -8.317398 -15.566349) 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. 33.10 E(vib) ... 0.55 freq. 43.26 E(vib) ... 0.53 freq. 48.29 E(vib) ... 0.53 freq. 60.90 E(vib) ... 0.51 freq. 104.97 E(vib) ... 0.46 freq. 120.47 E(vib) ... 0.44 freq. 135.76 E(vib) ... 0.42 freq. 146.37 E(vib) ... 0.41 freq. 153.00 E(vib) ... 0.40 freq. 167.50 E(vib) ... 0.38 freq. 192.07 E(vib) ... 0.36 freq. 203.82 E(vib) ... 0.35 freq. 207.30 E(vib) ... 0.34 freq. 210.74 E(vib) ... 0.34 freq. 220.55 E(vib) ... 0.33 freq. 221.41 E(vib) ... 0.33 freq. 229.86 E(vib) ... 0.32 freq. 249.05 E(vib) ... 0.31 freq. 262.54 E(vib) ... 0.29 freq. 270.82 E(vib) ... 0.29 freq. 285.73 E(vib) ... 0.28 freq. 289.57 E(vib) ... 0.27 freq. 296.09 E(vib) ... 0.27 freq. 300.99 E(vib) ... 0.26 freq. 302.35 E(vib) ... 0.26 freq. 308.27 E(vib) ... 0.26 freq. 313.05 E(vib) ... 0.25 freq. 318.86 E(vib) ... 0.25 freq. 334.49 E(vib) ... 0.24 freq. 342.86 E(vib) ... 0.23 freq. 355.14 E(vib) ... 0.22 freq. 363.21 E(vib) ... 0.22 freq. 371.56 E(vib) ... 0.21 freq. 408.89 E(vib) ... 0.19 freq. 418.35 E(vib) ... 0.18 freq. 422.31 E(vib) ... 0.18 freq. 443.06 E(vib) ... 0.17 freq. 447.29 E(vib) ... 0.17 freq. 451.22 E(vib) ... 0.16 freq. 453.89 E(vib) ... 0.16 freq. 482.37 E(vib) ... 0.15 freq. 490.65 E(vib) ... 0.15 freq. 498.53 E(vib) ... 0.14 freq. 500.20 E(vib) ... 0.14 freq. 507.19 E(vib) ... 0.14 freq. 521.82 E(vib) ... 0.13 freq. 525.04 E(vib) ... 0.13 freq. 527.29 E(vib) ... 0.13 freq. 556.30 E(vib) ... 0.12 freq. 592.87 E(vib) ... 0.10 freq. 595.93 E(vib) ... 0.10 freq. 618.49 E(vib) ... 0.09 freq. 667.30 E(vib) ... 0.08 freq. 693.53 E(vib) ... 0.07 freq. 724.52 E(vib) ... 0.06 freq. 729.76 E(vib) ... 0.06 freq. 759.95 E(vib) ... 0.06 freq. 774.14 E(vib) ... 0.05 freq. 789.16 E(vib) ... 0.05 freq. 824.82 E(vib) ... 0.04 freq. 865.24 E(vib) ... 0.04 freq. 870.60 E(vib) ... 0.04 freq. 877.98 E(vib) ... 0.04 freq. 880.55 E(vib) ... 0.04 freq. 898.95 E(vib) ... 0.03 freq. 924.64 E(vib) ... 0.03 freq. 926.51 E(vib) ... 0.03 freq. 950.83 E(vib) ... 0.03 freq. 961.48 E(vib) ... 0.03 freq. 967.85 E(vib) ... 0.03 freq. 976.48 E(vib) ... 0.03 freq. 977.24 E(vib) ... 0.03 freq. 1000.74 E(vib) ... 0.02 freq. 1005.43 E(vib) ... 0.02 freq. 1026.28 E(vib) ... 0.02 freq. 1038.55 E(vib) ... 0.02 freq. 1044.72 E(vib) ... 0.02 freq. 1064.00 E(vib) ... 0.02 freq. 1080.28 E(vib) ... 0.02 freq. 1086.82 E(vib) ... 0.02 freq. 1106.42 E(vib) ... 0.02 freq. 1112.49 E(vib) ... 0.01 freq. 1120.37 E(vib) ... 0.01 freq. 1126.56 E(vib) ... 0.01 freq. 1142.85 E(vib) ... 0.01 freq. 1146.97 E(vib) ... 0.01 freq. 1153.18 E(vib) ... 0.01 freq. 1158.52 E(vib) ... 0.01 freq. 1164.47 E(vib) ... 0.01 freq. 1171.70 E(vib) ... 0.01 freq. 1189.19 E(vib) ... 0.01 freq. 1196.13 E(vib) ... 0.01 freq. 1209.64 E(vib) ... 0.01 freq. 1214.46 E(vib) ... 0.01 freq. 1221.66 E(vib) ... 0.01 freq. 1252.10 E(vib) ... 0.01 freq. 1255.30 E(vib) ... 0.01 freq. 1260.19 E(vib) ... 0.01 freq. 1266.04 E(vib) ... 0.01 freq. 1271.13 E(vib) ... 0.01 freq. 1276.41 E(vib) ... 0.01 freq. 1301.55 E(vib) ... 0.01 freq. 1310.36 E(vib) ... 0.01 freq. 1315.02 E(vib) ... 0.01 freq. 1317.91 E(vib) ... 0.01 freq. 1339.28 E(vib) ... 0.01 freq. 1356.81 E(vib) ... 0.01 freq. 1361.69 E(vib) ... 0.01 freq. 1362.48 E(vib) ... 0.01 freq. 1369.99 E(vib) ... 0.01 freq. 1390.12 E(vib) ... 0.00 freq. 1393.34 E(vib) ... 0.00 freq. 1398.06 E(vib) ... 0.00 freq. 1403.22 E(vib) ... 0.00 freq. 1410.94 E(vib) ... 0.00 freq. 1414.50 E(vib) ... 0.00 freq. 1416.22 E(vib) ... 0.00 freq. 1418.79 E(vib) ... 0.00 freq. 1420.35 E(vib) ... 0.00 freq. 1424.45 E(vib) ... 0.00 freq. 1425.27 E(vib) ... 0.00 freq. 1426.54 E(vib) ... 0.00 freq. 1430.00 E(vib) ... 0.00 freq. 1434.39 E(vib) ... 0.00 freq. 1435.58 E(vib) ... 0.00 freq. 1439.54 E(vib) ... 0.00 freq. 1439.97 E(vib) ... 0.00 freq. 1444.33 E(vib) ... 0.00 freq. 1445.54 E(vib) ... 0.00 freq. 1447.06 E(vib) ... 0.00 freq. 1447.69 E(vib) ... 0.00 freq. 1454.47 E(vib) ... 0.00 freq. 1456.10 E(vib) ... 0.00 freq. 1456.37 E(vib) ... 0.00 freq. 1460.05 E(vib) ... 0.00 freq. 1466.12 E(vib) ... 0.00 freq. 1473.75 E(vib) ... 0.00 freq. 1477.83 E(vib) ... 0.00 freq. 1485.09 E(vib) ... 0.00 freq. 1813.22 E(vib) ... 0.00 freq. 3042.98 E(vib) ... 0.00 freq. 3044.45 E(vib) ... 0.00 freq. 3045.84 E(vib) ... 0.00 freq. 3047.06 E(vib) ... 0.00 freq. 3049.44 E(vib) ... 0.00 freq. 3050.22 E(vib) ... 0.00 freq. 3050.79 E(vib) ... 0.00 freq. 3057.17 E(vib) ... 0.00 freq. 3061.26 E(vib) ... 0.00 freq. 3062.43 E(vib) ... 0.00 freq. 3070.40 E(vib) ... 0.00 freq. 3072.59 E(vib) ... 0.00 freq. 3083.12 E(vib) ... 0.00 freq. 3085.75 E(vib) ... 0.00 freq. 3095.38 E(vib) ... 0.00 freq. 3105.99 E(vib) ... 0.00 freq. 3119.41 E(vib) ... 0.00 freq. 3127.98 E(vib) ... 0.00 freq. 3131.86 E(vib) ... 0.00 freq. 3137.43 E(vib) ... 0.00 freq. 3145.67 E(vib) ... 0.00 freq. 3148.62 E(vib) ... 0.00 freq. 3162.31 E(vib) ... 0.00 freq. 3166.00 E(vib) ... 0.00 freq. 3167.93 E(vib) ... 0.00 freq. 3169.65 E(vib) ... 0.00 freq. 3172.65 E(vib) ... 0.00 freq. 3181.07 E(vib) ... 0.00 freq. 3224.07 E(vib) ... 0.00 freq. 3225.71 E(vib) ... 0.00 freq. 3230.12 E(vib) ... 0.00 freq. 3238.10 E(vib) ... 0.00 freq. 3784.03 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 ... -2633.82761615 Eh Zero point energy ... 0.51571142 Eh 323.61 kcal/mol Thermal vibrational correction ... 0.02433824 Eh 15.27 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 -2633.28473394 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02717078 Eh 17.05 kcal/mol Non-thermal (ZPE) correction 0.51571142 Eh 323.61 kcal/mol ----------------------------------------------------------------------- Total correction 0.54288220 Eh 340.66 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2633.28473394 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2633.28378974 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: 0.007851 0.006170 0.005764 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00103729 Eh 0.65 kcal/mol Vibrational entropy ... 0.04110137 Eh 25.79 kcal/mol Rotational entropy ... 0.01663530 Eh 10.44 kcal/mol Translational entropy ... 0.02097701 Eh 13.16 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07975096 Eh 50.04 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2633.28378974 Eh Total entropy correction ... -0.07975096 Eh -50.04 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2633.36354070 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.46407545 Eh 291.21 kcal/mol Timings for individual modules: Sum of individual times ... 6205.369 sec (= 103.423 min) GTO integral calculation ... 6.088 sec (= 0.101 min) 0.1 % SCF iterations ... 50.570 sec (= 0.843 min) 0.8 % Analytical frequency calculation... 6148.711 sec (= 102.479 min) 99.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 43 minutes 33 seconds 466 msec