***************** * 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 = 021_Freq_O-.inp | 1> #Calculationg Frequencies for [FeIV(O)(N4Py)]2++e- Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 1 6 | 12> Fe -0.03096997092196 -0.01248625268906 0.45390173817658 newGTO "def2-TZVPP" end | 13> O -0.07328850910957 -0.04725234117698 2.16557198349971 newGTO "def2-TZVP" end | 14> N 2.09396378543145 0.03613783489479 -0.14325105687427 newGTO "def2-TZVP" end | 15> N 0.13570693311492 2.10654532555925 -0.14211840388717 newGTO "def2-TZVP" end | 16> N -2.12609726562573 0.04676773774155 -0.15013051197918 newGTO "def2-TZVP" end | 17> N -0.05225268529366 -2.10913221438681 -0.14833774090761 newGTO "def2-TZVP" end | 18> N 0.00232132535056 0.02213902560833 -1.92963712553783 newGTO "def2-TZVP" end | 19> C 2.3081113160219 0.52935541730829 -1.36559409660841 | 20> C 3.58430610513033 0.63094304630196 -1.90208580962416 | 21> H 3.72875154855252 1.03773025761425 -2.90499802366596 | 22> C 4.66351716272755 0.20130342888855 -1.13433466561645 | 23> H 5.68050121714223 0.26724453134779 -1.53149791596075 | 24> C 4.42978142413374 -0.3120954985049 0.1362827719973 | 25> H 5.2472368819337 -0.66117615180859 0.77050967528133 | 26> C 3.11889757842326 -0.37793344733299 0.5938150355245 | 27> H 2.87423509645123 -0.77253721605586 1.58330223225997 | 28> C -2.4271434630246 0.14340515137523 -1.4467849558277 | 29> C -3.74210305018721 0.03580797739386 -1.89324478102594 | 30> H -3.96102423531648 0.10236127828565 -2.96184910193253 | 31> C -4.7580147267031 -0.14607516211321 -0.96430541377845 | 32> H -5.7975832679627 -0.22809643011302 -1.29454925580078 | 33> C -4.4319184077397 -0.22817764652342 0.38648494571454 | 34> H -5.19729193455066 -0.37213208797369 1.15238635077975 | 35> C -3.09613626582742 -0.13597084708927 0.74697088904058 | 36> H -2.770482073341 -0.21062237731358 1.78786162947657 | 37> C 0.64826592914876 2.29349178398822 -1.36102178240651 | 38> C 0.83963890150828 3.56306383232782 -1.8891052301058 | 39> H 1.26073495071085 3.68445474022666 -2.88906159708024 | 40> C 0.48331212450627 4.66468654177882 -1.11579984883387 | 41> H 0.62306134316955 5.67701357670872 -1.50557974885053 | 42> C -0.0505435054533 4.45900259525255 0.1513164695306 | 43> H -0.34511957013302 5.2946645172741 0.78954385074068 | 44> C -0.2096718174158 3.15301967066515 0.59990457899337 | 45> H -0.62423595421778 2.92975107865206 1.58618702066723 | 46> C 0.02351608660594 -2.41495653105078 -1.44492158090387 | 47> C -0.12578799604028 -3.72750791878606 -1.88742501543899 | 48> H -0.07625317850249 -3.95030829553866 -2.95621183344212 | 49> C -0.32707926475117 -4.73601527367414 -0.95472802834584 | 50> H -0.44202872158127 -5.77341385330641 -1.2818041981444 | 51> C -0.38693045885173 -4.40516934584811 0.39623145101615 | 52> H -0.54492733038085 -5.16476179967481 1.16508264882964 | 53> C -0.25395826756 -3.0719765991607 0.7526793133352 | 54> H -0.30908549274413 -2.74219721863381 1.793487378424 | 55> C 1.06435936836072 1.02406476751771 -2.07184913654478 | 56> H 1.30186628615248 1.25058035392146 -3.12430360625165 | 57> C -1.30727864875135 0.46048307306504 -2.39902742319325 | 58> H -1.29369560100204 1.5543973345033 -2.53010274156394 | 59> H -1.53369910505644 0.0427107951111 -3.39381802865811 | 60> C 0.36267731627379 -1.30897910784433 -2.40658763498105 | 61> H 1.45113944955556 -1.3485666734903 -2.57398422959204 | 62> H -0.0966872501155 -1.51666250239646 -3.38718332514238 | 63> * | 64> | 65> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.030970 -0.012486 0.453902 O -0.073289 -0.047252 2.165572 N 2.093964 0.036138 -0.143251 N 0.135707 2.106545 -0.142118 N -2.126097 0.046768 -0.150131 N -0.052253 -2.109132 -0.148338 N 0.002321 0.022139 -1.929637 C 2.308111 0.529355 -1.365594 C 3.584306 0.630943 -1.902086 H 3.728752 1.037730 -2.904998 C 4.663517 0.201303 -1.134335 H 5.680501 0.267245 -1.531498 C 4.429781 -0.312095 0.136283 H 5.247237 -0.661176 0.770510 C 3.118898 -0.377933 0.593815 H 2.874235 -0.772537 1.583302 C -2.427143 0.143405 -1.446785 C -3.742103 0.035808 -1.893245 H -3.961024 0.102361 -2.961849 C -4.758015 -0.146075 -0.964305 H -5.797583 -0.228096 -1.294549 C -4.431918 -0.228178 0.386485 H -5.197292 -0.372132 1.152386 C -3.096136 -0.135971 0.746971 H -2.770482 -0.210622 1.787862 C 0.648266 2.293492 -1.361022 C 0.839639 3.563064 -1.889105 H 1.260735 3.684455 -2.889062 C 0.483312 4.664687 -1.115800 H 0.623061 5.677014 -1.505580 C -0.050544 4.459003 0.151316 H -0.345120 5.294665 0.789544 C -0.209672 3.153020 0.599905 H -0.624236 2.929751 1.586187 C 0.023516 -2.414957 -1.444922 C -0.125788 -3.727508 -1.887425 H -0.076253 -3.950308 -2.956212 C -0.327079 -4.736015 -0.954728 H -0.442029 -5.773414 -1.281804 C -0.386930 -4.405169 0.396231 H -0.544927 -5.164762 1.165083 C -0.253958 -3.071977 0.752679 H -0.309085 -2.742197 1.793487 C 1.064359 1.024065 -2.071849 H 1.301866 1.250580 -3.124304 C -1.307279 0.460483 -2.399027 H -1.293696 1.554397 -2.530103 H -1.533699 0.042711 -3.393818 C 0.362677 -1.308979 -2.406588 H 1.451139 -1.348567 -2.573984 H -0.096687 -1.516663 -3.387183 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.058525 -0.023596 0.857750 1 O 8.0000 0 15.999 -0.138495 -0.089294 4.092338 2 N 7.0000 0 14.007 3.957018 0.068291 -0.270705 3 N 7.0000 0 14.007 0.256449 3.980794 -0.268565 4 N 7.0000 0 14.007 -4.017742 0.088378 -0.283706 5 N 7.0000 0 14.007 -0.098743 -3.985682 -0.280318 6 N 7.0000 0 14.007 0.004387 0.041837 -3.646486 7 C 6.0000 0 12.011 4.361698 1.000337 -2.580599 8 C 6.0000 0 12.011 6.773357 1.192310 -3.594421 9 H 1.0000 0 1.008 7.046319 1.961026 -5.489651 10 C 6.0000 0 12.011 8.812770 0.380408 -2.143582 11 H 1.0000 0 1.008 10.734592 0.505019 -2.894112 12 C 6.0000 0 12.011 8.371074 -0.589775 0.257537 13 H 1.0000 0 1.008 9.915841 -1.249442 1.456052 14 C 6.0000 0 12.011 5.893862 -0.714191 1.122148 15 H 1.0000 0 1.008 5.431517 -1.459884 2.992008 16 C 6.0000 0 12.011 -4.586636 0.270996 -2.734027 17 C 6.0000 0 12.011 -7.071550 0.067667 -3.577714 18 H 1.0000 0 1.008 -7.485251 0.193435 -5.597084 19 C 6.0000 0 12.011 -8.991345 -0.276042 -1.822273 20 H 1.0000 0 1.008 -10.955845 -0.431040 -2.446344 21 C 6.0000 0 12.011 -8.375112 -0.431193 0.730351 22 H 1.0000 0 1.008 -9.821458 -0.703228 2.177695 23 C 6.0000 0 12.011 -5.850850 -0.256948 1.411570 24 H 1.0000 0 1.008 -5.235452 -0.398019 3.378569 25 C 6.0000 0 12.011 1.225045 4.334071 -2.571958 26 C 6.0000 0 12.011 1.586688 6.733215 -3.569892 27 H 1.0000 0 1.008 2.382444 6.962610 -5.459535 28 C 6.0000 0 12.011 0.913328 8.814980 -2.108556 29 H 1.0000 0 1.008 1.177415 10.728001 -2.845133 30 C 6.0000 0 12.011 -0.095513 8.426294 0.285947 31 H 1.0000 0 1.008 -0.652181 10.005466 1.492022 32 C 6.0000 0 12.011 -0.396222 5.958344 1.133655 33 H 1.0000 0 1.008 -1.179635 5.536427 2.997459 34 C 6.0000 0 12.011 0.044439 -4.563606 -2.730506 35 C 6.0000 0 12.011 -0.237705 -7.043969 -3.566716 36 H 1.0000 0 1.008 -0.144098 -7.465001 -5.586431 37 C 6.0000 0 12.011 -0.618090 -8.949772 -1.804175 38 H 1.0000 0 1.008 -0.835313 -10.910171 -2.422259 39 C 6.0000 0 12.011 -0.731193 -8.324564 0.748769 40 H 1.0000 0 1.008 -1.029763 -9.759985 2.201687 41 C 6.0000 0 12.011 -0.479912 -5.805194 1.422358 42 H 1.0000 0 1.008 -0.584087 -5.182002 3.389200 43 C 6.0000 0 12.011 2.011348 1.935202 -3.915227 44 H 1.0000 0 1.008 2.460171 2.363254 -5.904078 45 C 6.0000 0 12.011 -2.470399 0.870187 -4.533505 46 H 1.0000 0 1.008 -2.444730 2.937385 -4.781201 47 H 1.0000 0 1.008 -2.898271 0.080712 -6.413387 48 C 6.0000 0 12.011 0.685361 -2.473612 -4.547792 49 H 1.0000 0 1.008 2.742256 -2.548422 -4.864125 50 H 1.0000 0 1.008 -0.182712 -2.866077 -6.400849 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.712546223700 0.00000000 0.00000000 N 1 2 0 2.207781518045 107.13167994 0.00000000 N 1 2 3 2.207558839465 106.93010895 275.08666709 N 1 2 3 2.181266690623 104.69022348 182.26665703 N 1 2 3 2.181529195955 104.84291208 91.94474733 N 1 2 3 2.384022805080 179.30071368 152.71240304 C 3 1 2 1.335382063398 114.20871447 202.44706852 C 8 3 1 1.388098175291 121.88691209 180.10470880 H 9 8 3 1.091866855659 120.25831777 179.94826980 C 9 8 3 1.392382320635 118.48348475 0.08169292 H 11 9 8 1.093774859535 120.12217212 179.87784550 C 11 9 8 1.390208447289 119.18282889 0.00000000 H 13 11 9 1.091940700243 121.53731814 179.92036353 C 3 1 2 1.328612332980 125.84320451 22.77932118 H 15 3 1 1.093003557578 116.23534267 359.78715903 C 5 1 2 1.334646151395 119.18672018 176.90778253 C 17 5 1 1.392846812552 121.24972156 172.79754822 H 18 17 5 1.092827077729 119.85797637 180.98473290 C 18 17 5 1.388555493648 119.10421262 1.42734405 H 20 18 17 1.093842418072 120.21022574 179.71143236 C 20 18 17 1.392018039570 119.04625889 359.40963155 H 22 20 18 1.092302375278 121.60366223 180.07930913 C 5 1 2 1.333851556962 120.56797862 350.70311841 H 24 5 1 1.093195791052 115.66443362 5.94484027 C 4 1 2 1.335436688466 114.19131709 157.33641683 C 26 4 1 1.388275523161 121.87867921 180.82741180 H 27 26 4 1.091773956013 120.21498153 180.01226958 C 27 26 4 1.392315545662 118.49054775 0.00000000 H 29 27 26 1.093738652615 120.11182575 179.97602449 C 29 27 26 1.390284677238 119.17123531 359.92775603 H 31 29 27 1.091989054856 121.53730203 180.13139288 C 4 1 2 1.328530445043 125.85097664 338.05478634 H 33 4 1 1.092915981426 116.21437436 359.14187812 C 6 1 2 1.334315957185 119.20813652 182.43038344 C 35 6 1 1.393159051981 121.23144498 186.74419413 H 36 35 6 1.092885615409 119.85676529 178.97710858 C 36 35 6 1.388354756341 119.11289407 358.54171053 H 38 36 35 1.093795232893 120.21857856 180.27550377 C 38 36 35 1.392168347677 119.04649000 0.61320594 H 40 38 36 1.092280125107 121.60186956 179.91803242 C 6 1 2 1.334011313012 120.57722290 8.16698707 H 42 6 1 1.093194803835 115.65462673 354.50698302 C 7 1 2 1.466971115318 96.71624395 164.94062093 H 44 7 1 1.102442405611 112.88283621 180.04395392 C 7 1 2 1.458603732218 108.27448304 46.42351520 H 46 7 1 1.101822875806 109.00074932 92.00664096 H 46 7 1 1.102455553744 111.15523261 208.17757984 C 7 1 2 1.459182549875 108.48126082 283.45445652 H 49 7 1 1.101970331193 109.04763096 266.05393210 H 49 7 1 1.102595168133 111.07776925 150.02703061 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.236243354473 0.00000000 0.00000000 N 1 2 0 4.172102432638 107.13167994 0.00000000 N 1 2 3 4.171681631105 106.93010895 275.08666709 N 1 2 3 4.121996670323 104.69022348 182.26665703 N 1 2 3 4.122492733508 104.84291208 91.94474733 N 1 2 3 4.505150198624 179.30071368 152.71240304 C 3 1 2 2.523506383974 114.20871447 202.44706852 C 8 3 1 2.623125398296 121.88691209 180.10470880 H 9 8 3 2.063329331901 120.25831777 179.94826980 C 9 8 3 2.631221259714 118.48348475 0.08169292 H 11 9 8 2.066934936690 120.12217212 179.87784550 C 11 9 8 2.627113234440 119.18282889 0.00000000 H 13 11 9 2.063468877941 121.53731814 179.92036353 C 3 1 2 2.510713447482 125.84320451 22.77932118 H 15 3 1 2.065477387224 116.23534267 359.78715903 C 5 1 2 2.522115711829 119.18672018 176.90778253 C 17 5 1 2.632099022228 121.24972156 172.79754822 H 18 17 5 2.065143888642 119.85797637 180.98473290 C 18 17 5 2.623989604747 119.10421262 1.42734405 H 20 18 17 2.067062603823 120.21022574 179.71143236 C 20 18 17 2.630532868264 119.04625889 359.40963155 H 22 20 18 2.064152344706 121.60366223 180.07930913 C 5 1 2 2.520614145963 120.56797862 350.70311841 H 24 5 1 2.065840655844 115.66443362 5.94484027 C 4 1 2 2.523609610391 114.19131709 157.33641683 C 26 4 1 2.623460537201 121.87867921 180.82741180 H 27 26 4 2.063153777011 120.21498153 180.01226958 C 27 26 4 2.631095073302 118.49054775 0.00000000 H 29 27 26 2.066866515526 120.11182575 179.97602449 C 29 27 26 2.627257288168 119.17123531 359.92775603 H 31 29 27 2.063560254917 121.53730203 180.13139288 C 4 1 2 2.510558701708 125.85097664 338.05478634 H 33 4 1 2.065311892281 116.21437436 359.14187812 C 6 1 2 2.521491735200 119.20813652 182.43038344 C 35 6 1 2.632689069237 121.23144498 186.74419413 H 36 35 6 2.065254508824 119.85676529 178.97710858 C 36 35 6 2.623610266212 119.11289407 358.54171053 H 38 36 35 2.066973436756 120.21857856 180.27550377 C 38 36 35 2.630816909422 119.04649000 0.61320594 H 40 38 36 2.064110297977 121.60186956 179.91803242 C 6 1 2 2.520916041146 120.57722290 8.16698707 H 42 6 1 2.065838790273 115.65462673 354.50698302 C 7 1 2 2.772173654323 96.71624395 164.94062093 H 44 7 1 2.083314225026 112.88283621 180.04395392 C 7 1 2 2.756361591808 108.27448304 46.42351520 H 46 7 1 2.082143483364 109.00074932 92.00664096 H 46 7 1 2.083339071397 111.15523261 208.17757984 C 7 1 2 2.757455398660 108.48126082 283.45445652 H 49 7 1 2.082422133661 109.04763096 266.05393210 H 49 7 1 2.083602904356 111.07776925 150.02703061 --------------------- BASIS SET INFORMATION --------------------- There are 5 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 N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9H basis set group => 5 Atom 10C basis set group => 4 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13H basis set group => 5 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18H basis set group => 5 Atom 19C basis set group => 4 Atom 20H basis set group => 5 Atom 21C basis set group => 4 Atom 22H basis set group => 5 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27H basis set group => 5 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38H basis set group => 5 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41C basis set group => 4 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9H basis set group => 5 Atom 10C basis set group => 4 Atom 11H basis set group => 5 Atom 12C basis set group => 4 Atom 13H basis set group => 5 Atom 14C basis set group => 4 Atom 15H basis set group => 5 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18H basis set group => 5 Atom 19C basis set group => 4 Atom 20H basis set group => 5 Atom 21C basis set group => 4 Atom 22H basis set group => 5 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27H basis set group => 5 Atom 28C basis set group => 4 Atom 29H basis set group => 5 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32C basis set group => 4 Atom 33H basis set group => 5 Atom 34C basis set group => 4 Atom 35C basis set group => 4 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38H basis set group => 5 Atom 39C basis set group => 4 Atom 40H basis set group => 5 Atom 41C basis set group => 4 Atom 42H basis set group => 5 Atom 43C basis set group => 4 Atom 44H basis set group => 5 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48C basis set group => 4 Atom 49H basis set group => 5 Atom 50H basis set group => 5 ************************************************************ * 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 ... 519 # of primitive gaussian functions ... 1023 # of contracted shells ... 264 # of contracted basis functions ... 614 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 899 # of primitive gaussian functions ... 2473 # of contracted shells ... 563 # of contracted aux-basis functions ... 1741 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.84 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.005 sec) 27671 of 34980 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.009 sec) Shell pair data done in ( 0.019 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.201 sec ( 0.020 min) One electron matrix time ... 0.371 sec ( 0.006 min) = 30.9% Schwartz matrix evaluation time ... 0.478 sec ( 0.008 min) = 39.8% Two index repulsion integral time ... 0.123 sec ( 0.002 min) = 10.2% Cholesky decomposition of V ... 0.182 sec ( 0.003 min) = 15.1% 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 .... 1741 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 021_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 6 Number of Electrons NEL .... 227 Basis Dimension Dim .... 614 Nuclear Repulsion ENuc .... 3610.4179779519 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 ... 1.385e-04 Time for diagonalization ... 0.067 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.068 sec Total time needed ... 0.137 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) ... 67900 ( 0.0 sec) # of grid points (after weights+screening) ... 59287 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 59287 Total number of batches ... 954 Average number of points per batch ... 62 Average number of grid points per atom ... 1162 Average number of shells per batch ... 164.98 (62.49%) Average number of basis functions per batch ... 391.15 (63.70%) Average number of large shells per batch ... 111.30 (67.46%) Average number of large basis fcns per batch ... 266.57 (68.15%) Maximum spatial batch extension ... 12.13, 12.11, 16.05 au Average spatial batch extension ... 0.13, 0.13, 0.14 au Time for grid setup = 0.313 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 228.001416524 EX = -192.240170473 EC = -8.108661956 EX+EC = -200.348832429 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.0 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) ... 24536 ( 0.0 sec) # of grid points (after weights+screening) ... 21827 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 21827 Total number of batches ... 364 Average number of points per batch ... 59 Average number of grid points per atom ... 428 Average number of shells per batch ... 175.04 (66.30%) Average number of basis functions per batch ... 420.29 (68.45%) Average number of large shells per batch ... 120.00 (68.56%) Average number of large basis fcns per batch ... 291.17 (69.28%) Maximum spatial batch extension ... 5.45, 6.00, 14.65 au Average spatial batch extension ... 0.18, 0.17, 0.21 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) ... 30884 ( 0.0 sec) # of grid points (after weights+screening) ... 27374 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 27374 Total number of batches ... 448 Average number of points per batch ... 61 Average number of grid points per atom ... 537 Average number of shells per batch ... 175.24 (66.38%) Average number of basis functions per batch ... 419.79 (68.37%) Average number of large shells per batch ... 120.76 (68.91%) Average number of large basis fcns per batch ... 292.14 (69.59%) Maximum spatial batch extension ... 9.11, 8.77, 17.39 au Average spatial batch extension ... 0.18, 0.17, 0.19 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 59172 ( 0.0 sec) # of grid points (after weights+screening) ... 51839 ( 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 ... 51839 Total number of batches ... 836 Average number of points per batch ... 62 Average number of grid points per atom ... 1016 Average number of shells per batch ... 166.20 (62.96%) Average number of basis functions per batch ... 393.94 (64.16%) Average number of large shells per batch ... 112.91 (67.93%) Average number of large basis fcns per batch ... 270.13 (68.57%) Maximum spatial batch extension ... 11.54, 11.52, 15.69 au Average spatial batch extension ... 0.14, 0.14, 0.15 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 = 1.117 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1863 GEPOL Volume ... 3168.0362 GEPOL Surface-area ... 1401.8628 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.3s) Overall time for CPCM initialization ... 0.6s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2496.8526909154 0.000000000000 0.07905124 0.00040388 0.4361835 0.160349060 1 -2497.6054324340 -0.752741518620 0.07994562 0.00053763 0.3110223 0.116513608 2 -2498.2184516887 -0.613019254753 0.07204588 0.00053870 0.0973603 0.044541883 3 -2498.2119756253 0.006476063412 0.07571064 0.00068526 0.1072992 0.052128513 4 -2498.3057778294 -0.093802204085 0.07550059 0.00026828 0.0594390 0.019074985 5 -2498.3533802926 -0.047602463230 0.01722819 0.00010104 0.0406043 0.012053260 6 -2498.3526675017 0.000712790902 0.05265691 0.00040940 0.0455413 0.012635101 7 -2498.3907538835 -0.038086381757 0.09388689 0.00039507 0.0435938 0.016064446 8 -2498.4138552558 -0.023101372300 0.08748523 0.00068104 0.0299001 0.013956787 9 -2498.3178977321 0.095957523667 0.04764965 0.00045771 0.1908724 0.049603496 10 -2498.4572990293 -0.139401297216 0.02991984 0.00024871 0.0319980 0.007833640 11 -2498.4743712127 -0.017072183398 0.04040110 0.00032905 0.0351023 0.010124614 12 -2498.4928455372 -0.018474324420 0.09774481 0.00060462 0.0273911 0.007359681 13 -2498.5131364857 -0.020290948538 0.00983172 0.00013426 0.0184930 0.010706755 14 -2498.5187543733 -0.005617887602 0.04927287 0.00029632 0.0170374 0.004246627 15 -2498.5240910022 -0.005336628946 0.03030886 0.00016382 0.0109334 0.003466787 16 -2498.5243688158 -0.000277813570 0.02693280 0.00013046 0.0039618 0.003338674 17 -2498.5248927085 -0.000523892671 0.01057411 0.00005488 0.0033267 0.003238198 18 -2498.5258490271 -0.000956318656 0.00367593 0.00002397 0.0048137 0.001134449 19 -2498.5258387516 0.000010275557 0.00169920 0.00001777 0.0037063 0.001385331 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 20 -2498.5196983245 0.006140427039 0.00030782 0.00000265 0.0015722 0.000543521 21 -2498.5197115194 -0.000013194903 0.00022668 0.00000374 0.0007086 0.000315478 22 -2498.5197157399 -0.000004220473 0.00030240 0.00000557 0.0007747 0.000233407 23 -2498.5197190779 -0.000003337932 0.00076080 0.00000988 0.0006251 0.000172043 *** 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 24 -2498.51972309 -0.0000040073 0.000099 0.000099 0.000077 0.000001 *** Restarting incremental Fock matrix formation *** 25 -2498.52601219 -0.0062891030 0.000098 0.000071 0.000931 0.000018 26 -2498.52601242 -0.0000002354 0.000034 0.000126 0.000252 0.000005 27 -2498.52601231 0.0000001121 0.000093 0.000167 0.000193 0.000004 28 -2498.52601242 -0.0000001096 0.000091 0.000221 0.000223 0.000005 29 -2498.52601220 0.0000002248 0.000171 0.000144 0.000186 0.000004 30 -2498.52601246 -0.0000002602 0.000008 0.000026 0.000043 0.000001 31 -2498.52601243 0.0000000294 0.000017 0.000020 0.000027 0.000001 32 -2498.52601245 -0.0000000253 0.000003 0.000008 0.000010 0.000000 33 -2498.52601245 0.0000000040 0.000003 0.000004 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 34 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) ... 261062 ( 0.0 sec) # of grid points (after weights+screening) ... 222266 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.8 sec Reduced shell lists constructed in 1.1 sec Total number of grid points ... 222266 Total number of batches ... 3496 Average number of points per batch ... 63 Average number of grid points per atom ... 4358 Average number of shells per batch ... 158.28 (59.95%) Average number of basis functions per batch ... 373.00 (60.75%) Average number of large shells per batch ... 105.47 (66.64%) Average number of large basis fcns per batch ... 251.40 (67.40%) Maximum spatial batch extension ... 12.80, 12.32, 13.94 au Average spatial batch extension ... 0.09, 0.09, 0.09 au Final grid set up in 1.5 sec Final integration ... done ( 1.5 sec) Change in XC energy ... -0.000411238 Integrated number of electrons ... 227.001046000 Previous integrated no of electrons ... 227.005787336 Old exchange energy = -25.765405303 Eh New exchange energy = -25.765368576 Eh Exchange energy change after final integration = 0.000036727 Eh Total energy after final integration = -2498.526386987 Eh Final COS-X integration done in = 12.865 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2498.52638699 Eh -67988.35945 eV Components: Nuclear Repulsion : 3610.41797795 Eh 98244.46783 eV Electronic Energy : -6108.94436494 Eh -166232.82728 eV One Electron Energy: -10588.66718362 Eh -288132.28243 eV Two Electron Energy: 4479.72281869 Eh 121899.45514 eV CPCM Dielectric : -0.09439088 Eh -2.56851 eV Virial components: Potential Energy : -4986.58483800 Eh -135691.87188 eV Kinetic Energy : 2488.05845102 Eh 67703.51243 eV Virial Ratio : 2.00420727 DFT components: N(Alpha) : 116.000518341589 electrons N(Beta) : 111.000527658541 electrons N(Total) : 227.001046000130 electrons E(X) : -193.345791691042 Eh E(C) : -9.461009824928 Eh E(XC) : -202.806801515970 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03204675 Charge-correction : 0.00173718 Eh 0.04727 eV Free-energy (cav+disp) : 0.00633657 Eh 0.17243 eV Corrected G(solv) : -2498.51831324 Eh -67988.13975 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -2.8449e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4425e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6402e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.7132e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 7.3328e-07 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (021_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (021_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (021_Freq_O-.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.766715 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.016715 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.408654 -6950.0228 1 1.0000 -29.905021 -813.7570 2 1.0000 -25.808193 -702.2766 3 1.0000 -25.808066 -702.2732 4 1.0000 -25.796472 -701.9577 5 1.0000 -18.874394 -513.5984 6 1.0000 -14.209089 -386.6490 7 1.0000 -14.202344 -386.4654 8 1.0000 -14.202330 -386.4651 9 1.0000 -14.198457 -386.3597 10 1.0000 -14.198447 -386.3594 11 1.0000 -10.119192 -275.3572 12 1.0000 -10.119133 -275.3556 13 1.0000 -10.116601 -275.2867 14 1.0000 -10.112953 -275.1874 15 1.0000 -10.112784 -275.1828 16 1.0000 -10.103294 -274.9246 17 1.0000 -10.103218 -274.9225 18 1.0000 -10.098091 -274.7830 19 1.0000 -10.098048 -274.7819 20 1.0000 -10.094577 -274.6874 21 1.0000 -10.094201 -274.6772 22 1.0000 -10.082277 -274.3527 23 1.0000 -10.082250 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4.280971 116.4911 539 0.0000 4.286625 116.6450 540 0.0000 4.305771 117.1660 541 0.0000 4.368872 118.8831 542 0.0000 4.448674 121.0546 543 0.0000 4.457406 121.2922 544 0.0000 4.465723 121.5185 545 0.0000 4.472645 121.7069 546 0.0000 4.575749 124.5125 547 0.0000 4.591495 124.9409 548 0.0000 4.616629 125.6249 549 0.0000 4.620803 125.7384 550 0.0000 4.623234 125.8046 551 0.0000 4.625321 125.8614 552 0.0000 4.638400 126.2173 553 0.0000 4.656371 126.7063 554 0.0000 4.663850 126.9098 555 0.0000 4.673732 127.1787 556 0.0000 4.695071 127.7594 557 0.0000 4.699026 127.8670 558 0.0000 4.724280 128.5542 559 0.0000 4.725989 128.6007 560 0.0000 4.744229 129.0970 561 0.0000 4.771595 129.8417 562 0.0000 4.791681 130.3883 563 0.0000 4.857851 132.1888 564 0.0000 4.875515 132.6695 565 0.0000 4.947127 134.6182 566 0.0000 4.949311 134.6776 567 0.0000 4.981672 135.5582 568 0.0000 4.993775 135.8875 569 0.0000 5.047189 137.3410 570 0.0000 5.074082 138.0728 571 0.0000 5.092654 138.5782 572 0.0000 5.129303 139.5754 573 0.0000 5.147656 140.0749 574 0.0000 5.171734 140.7300 575 0.0000 5.182078 141.0115 576 0.0000 5.183105 141.0395 577 0.0000 5.184610 141.0804 578 0.0000 5.203797 141.6025 579 0.0000 5.217423 141.9733 580 0.0000 5.238443 142.5453 581 0.0000 5.242376 142.6523 582 0.0000 5.283503 143.7714 583 0.0000 5.303151 144.3061 584 0.0000 5.308445 144.4501 585 0.0000 5.314796 144.6229 586 0.0000 5.643754 153.5744 587 0.0000 6.310609 171.7204 588 0.0000 6.444160 175.3545 589 0.0000 6.521418 177.4568 590 0.0000 6.528365 177.6459 591 0.0000 6.945059 188.9847 592 0.0000 8.495024 231.1613 593 0.0000 8.499270 231.2769 594 0.0000 8.499973 231.2960 595 0.0000 8.502019 231.3517 596 0.0000 8.510547 231.5838 597 0.0000 8.524640 231.9672 598 0.0000 8.566593 233.1088 599 0.0000 8.566853 233.1159 600 0.0000 8.688986 236.4393 601 0.0000 9.227485 251.0926 602 0.0000 9.299814 253.0608 603 0.0000 9.312516 253.4064 604 0.0000 9.374926 255.1047 605 0.0000 9.432330 256.6667 606 0.0000 9.434912 256.7370 607 0.0000 9.743790 265.1420 608 0.0000 31.764274 864.3498 609 0.0000 31.935482 869.0086 610 0.0000 31.936732 869.0427 611 0.0000 32.011167 871.0681 612 0.0000 32.161403 875.1563 613 0.0000 43.718595 1189.6435 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.704658 3.935670 1 O : -0.764852 0.794190 2 N : -0.324053 0.047659 3 N : -0.329007 0.047434 4 N : -0.345032 0.047945 5 N : -0.343966 0.048378 6 N : -0.881052 0.018624 7 C : 0.161360 0.000059 8 C : -0.130328 0.002076 9 H : 0.105275 0.001095 10 C : -0.031769 0.000340 11 H : 0.125462 -0.000109 12 C : -0.047139 0.001953 13 H : 0.122747 0.000965 14 C : 0.035847 -0.000662 15 H : 0.123186 0.003663 16 C : 0.145764 0.003475 17 C : -0.145249 0.000542 18 H : 0.102300 0.001453 19 C : -0.021588 0.002910 20 H : 0.120097 -0.000254 21 C : -0.063618 0.000210 22 H : 0.120621 0.000985 23 C : 0.022743 0.000866 24 H : 0.131392 0.004779 25 C : 0.158970 0.000270 26 C : -0.129345 0.001991 27 H : 0.104604 0.001095 28 C : -0.029767 0.000525 29 H : 0.125004 -0.000119 30 C : -0.048680 0.001840 31 H : 0.122899 0.000973 32 C : 0.035447 -0.000567 33 H : 0.123620 0.003666 34 C : 0.147724 0.003358 35 C : -0.145183 0.000610 36 H : 0.102300 0.001449 37 C : -0.021339 0.002793 38 H : 0.119983 -0.000247 39 C : -0.064064 0.000262 40 H : 0.120506 0.000983 41 C : 0.023497 0.000747 42 H : 0.130791 0.004799 43 C : 0.324616 0.005004 44 H : 0.082133 -0.000149 45 C : 0.282462 0.002545 46 H : 0.160282 0.000000 47 H : 0.120061 0.000647 48 C : 0.276051 0.002609 49 H : 0.160735 0.000021 50 H : 0.122894 0.000648 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.565325 s : 6.565325 pz : 4.125780 p : 12.358126 px : 4.117028 py : 4.115318 dz2 : 1.356822 d : 6.362104 dxz : 1.389623 dyz : 1.389602 dx2y2 : 1.204233 dxy : 1.021823 f0 : 0.003033 f : 0.009718 f+1 : 0.001954 f-1 : 0.001952 f+2 : 0.000893 f-2 : 0.000097 f+3 : 0.000907 f-3 : 0.000883 g0 : 0.000026 g : 0.000069 g+1 : 0.000015 g-1 : 0.000015 g+2 : 0.000002 g-2 : 0.000001 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000004 g-4 : 0.000002 1 O s : 3.880463 s : 3.880463 pz : 1.673434 p : 4.870670 px : 1.598389 py : 1.598847 dz2 : 0.005084 d : 0.012902 dxz : 0.003791 dyz : 0.003792 dx2y2 : 0.000140 dxy : 0.000095 f0 : 0.000336 f : 0.000818 f+1 : 0.000230 f-1 : 0.000230 f+2 : 0.000011 f-2 : 0.000010 f+3 : 0.000000 f-3 : 0.000000 2 N s : 3.524553 s : 3.524553 pz : 1.134112 p : 3.733635 px : 1.386017 py : 1.213506 dz2 : 0.014571 d : 0.061326 dxz : 0.014765 dyz : 0.010696 dx2y2 : 0.009813 dxy : 0.011481 f0 : 0.000891 f : 0.004539 f+1 : 0.000841 f-1 : 0.000701 f+2 : 0.000747 f-2 : 0.000621 f+3 : 0.000410 f-3 : 0.000328 3 N s : 3.527240 s : 3.527240 pz : 1.131794 p : 3.735908 px : 1.220380 py : 1.383734 dz2 : 0.014632 d : 0.061320 dxz : 0.010583 dyz : 0.014825 dx2y2 : 0.009470 dxy : 0.011810 f0 : 0.000892 f : 0.004539 f+1 : 0.000676 f-1 : 0.000861 f+2 : 0.000755 f-2 : 0.000626 f+3 : 0.000346 f-3 : 0.000383 4 N s : 3.550978 s : 3.550978 pz : 1.091290 p : 3.727471 px : 1.385447 py : 1.250734 dz2 : 0.014528 d : 0.062096 dxz : 0.015385 dyz : 0.014219 dx2y2 : 0.007749 dxy : 0.010215 f0 : 0.000962 f : 0.004487 f+1 : 0.001044 f-1 : 0.000914 f+2 : 0.000477 f-2 : 0.000483 f+3 : 0.000296 f-3 : 0.000311 5 N s : 3.550365 s : 3.550365 pz : 1.091050 p : 3.727021 px : 1.251222 py : 1.384749 dz2 : 0.014506 d : 0.062089 dxz : 0.014286 dyz : 0.015344 dx2y2 : 0.007815 dxy : 0.010139 f0 : 0.000963 f : 0.004490 f+1 : 0.000924 f-1 : 0.001043 f+2 : 0.000475 f-2 : 0.000480 f+3 : 0.000306 f-3 : 0.000299 6 N s : 3.618207 s : 3.618207 pz : 1.658422 p : 4.177913 px : 1.253503 py : 1.265988 dz2 : 0.009272 d : 0.081299 dxz : 0.016259 dyz : 0.016194 dx2y2 : 0.020987 dxy : 0.018587 f0 : 0.000532 f : 0.003633 f+1 : 0.000558 f-1 : 0.000556 f+2 : 0.000368 f-2 : 0.000377 f+3 : 0.000665 f-3 : 0.000576 7 C s : 2.944337 s : 2.944337 pz : 1.046794 p : 2.833187 px : 0.851813 py : 0.934580 dz2 : 0.016760 d : 0.061117 dxz : 0.018199 dyz : 0.009503 dx2y2 : 0.007403 dxy : 0.009251 8 C s : 3.337024 s : 3.337024 pz : 0.842934 p : 2.758635 px : 0.973245 py : 0.942456 dz2 : 0.008877 d : 0.034669 dxz : 0.009207 dyz : 0.004558 dx2y2 : 0.006124 dxy : 0.005903 9 H s : 0.894725 s : 0.894725 10 C s : 3.227877 s : 3.227877 pz : 0.944410 p : 2.767231 px : 0.902381 py : 0.920440 dz2 : 0.008783 d : 0.036662 dxz : 0.011056 dyz : 0.005421 dx2y2 : 0.007169 dxy : 0.004233 11 H s : 0.874538 s : 0.874538 12 C s : 3.223040 s : 3.223040 pz : 0.914099 p : 2.789307 px : 0.916523 py : 0.958685 dz2 : 0.007242 d : 0.034793 dxz : 0.012016 dyz : 0.004697 dx2y2 : 0.005514 dxy : 0.005325 13 H s : 0.877253 s : 0.877253 14 C s : 3.260388 s : 3.260388 pz : 0.846134 p : 2.647917 px : 0.908674 py : 0.893109 dz2 : 0.012616 d : 0.055848 dxz : 0.017247 dyz : 0.005751 dx2y2 : 0.009631 dxy : 0.010603 15 H s : 0.876814 s : 0.876814 16 C s : 2.960656 s : 2.960656 pz : 1.041315 p : 2.832411 px : 0.881767 py : 0.909329 dz2 : 0.018635 d : 0.061169 dxz : 0.020651 dyz : 0.008995 dx2y2 : 0.005622 dxy : 0.007266 17 C s : 3.333868 s : 3.333868 pz : 0.811400 p : 2.776899 px : 0.977235 py : 0.988264 dz2 : 0.011409 d : 0.034482 dxz : 0.009795 dyz : 0.002820 dx2y2 : 0.005389 dxy : 0.005069 18 H s : 0.897700 s : 0.897700 19 C s : 3.222359 s : 3.222359 pz : 0.956888 p : 2.762349 px : 0.893640 py : 0.911821 dz2 : 0.009997 d : 0.036880 dxz : 0.011504 dyz : 0.006215 dx2y2 : 0.006112 dxy : 0.003053 20 H s : 0.879903 s : 0.879903 21 C s : 3.223022 s : 3.223022 pz : 0.899408 p : 2.805693 px : 0.926381 py : 0.979904 dz2 : 0.008331 d : 0.034904 dxz : 0.013485 dyz : 0.004150 dx2y2 : 0.004967 dxy : 0.003970 22 H s : 0.879379 s : 0.879379 23 C s : 3.271905 s : 3.271905 pz : 0.856996 p : 2.649758 px : 0.887502 py : 0.905260 dz2 : 0.015503 d : 0.055593 dxz : 0.019907 dyz : 0.003659 dx2y2 : 0.007914 dxy : 0.008610 24 H s : 0.868608 s : 0.868608 25 C s : 2.946332 s : 2.946332 pz : 1.046532 p : 2.833559 px : 0.933827 py : 0.853200 dz2 : 0.016677 d : 0.061139 dxz : 0.009464 dyz : 0.018205 dx2y2 : 0.007595 dxy : 0.009197 26 C s : 3.336689 s : 3.336689 pz : 0.843085 p : 2.758005 px : 0.942900 py : 0.972021 dz2 : 0.008820 d : 0.034651 dxz : 0.004581 dyz : 0.009205 dx2y2 : 0.006089 dxy : 0.005956 27 H s : 0.895396 s : 0.895396 28 C s : 3.227357 s : 3.227357 pz : 0.944257 p : 2.765756 px : 0.918402 py : 0.903098 dz2 : 0.008807 d : 0.036653 dxz : 0.005371 dyz : 0.011026 dx2y2 : 0.006993 dxy : 0.004457 29 H s : 0.874996 s : 0.874996 30 C s : 3.224117 s : 3.224117 pz : 0.913872 p : 2.789774 px : 0.960999 py : 0.914903 dz2 : 0.007216 d : 0.034789 dxz : 0.004539 dyz : 0.012142 dx2y2 : 0.005714 dxy : 0.005179 31 H s : 0.877101 s : 0.877101 32 C s : 3.260232 s : 3.260232 pz : 0.847093 p : 2.648462 px : 0.888278 py : 0.913092 dz2 : 0.012513 d : 0.055859 dxz : 0.005667 dyz : 0.017442 dx2y2 : 0.009857 dxy : 0.010379 33 H s : 0.876380 s : 0.876380 34 C s : 2.961796 s : 2.961796 pz : 1.038429 p : 2.829303 px : 0.910943 py : 0.879931 dz2 : 0.018597 d : 0.061177 dxz : 0.009156 dyz : 0.020609 dx2y2 : 0.005661 dxy : 0.007153 35 C s : 3.333875 s : 3.333875 pz : 0.811042 p : 2.776835 px : 0.988922 py : 0.976871 dz2 : 0.011435 d : 0.034473 dxz : 0.002844 dyz : 0.009755 dx2y2 : 0.005378 dxy : 0.005061 36 H s : 0.897700 s : 0.897700 37 C s : 3.221713 s : 3.221713 pz : 0.957470 p : 2.762741 px : 0.911786 py : 0.893485 dz2 : 0.010022 d : 0.036884 dxz : 0.006265 dyz : 0.011455 dx2y2 : 0.006031 dxy : 0.003112 38 H s : 0.880017 s : 0.880017 39 C s : 3.223140 s : 3.223140 pz : 0.899216 p : 2.806014 px : 0.979815 py : 0.926984 dz2 : 0.008351 d : 0.034910 dxz : 0.004203 dyz : 0.013427 dx2y2 : 0.004924 dxy : 0.004005 40 H s : 0.879494 s : 0.879494 41 C s : 3.271761 s : 3.271761 pz : 0.856893 p : 2.649155 px : 0.906389 py : 0.885872 dz2 : 0.015532 d : 0.055587 dxz : 0.003739 dyz : 0.019863 dx2y2 : 0.007878 dxy : 0.008575 42 H s : 0.869209 s : 0.869209 43 C s : 2.935725 s : 2.935725 pz : 0.965536 p : 2.683384 px : 0.855851 py : 0.861997 dz2 : 0.011095 d : 0.056276 dxz : 0.010698 dyz : 0.010348 dx2y2 : 0.008890 dxy : 0.015245 44 H s : 0.917867 s : 0.917867 45 C s : 2.746512 s : 2.746512 pz : 1.049247 p : 2.920863 px : 0.807385 py : 1.064231 dz2 : 0.010425 d : 0.050163 dxz : 0.013828 dyz : 0.004448 dx2y2 : 0.014495 dxy : 0.006968 46 H s : 0.839718 s : 0.839718 47 H s : 0.879939 s : 0.879939 48 C s : 2.746530 s : 2.746530 pz : 1.053380 p : 2.927364 px : 1.068143 py : 0.805841 dz2 : 0.009965 d : 0.050055 dxz : 0.004891 dyz : 0.013877 dx2y2 : 0.014799 dxy : 0.006523 49 H s : 0.839265 s : 0.839265 50 H s : 0.877106 s : 0.877106 SPIN 0 Fes : 0.061834 s : 0.061834 pz : 0.031220 p : 0.035465 px : 0.002064 py : 0.002181 dz2 : 0.689697 d : 3.837448 dxz : 0.675008 dyz : 0.675374 dx2y2 : 0.828783 dxy : 0.968586 f0 : -0.000076 f : 0.000904 f+1 : 0.000420 f-1 : 0.000420 f+2 : 0.000074 f-2 : 0.000008 f+3 : 0.000029 f-3 : 0.000029 g0 : 0.000007 g : 0.000019 g+1 : 0.000005 g-1 : 0.000005 g+2 : 0.000001 g-2 : 0.000001 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 1 O s : 0.022384 s : 0.022384 pz : 0.172889 p : 0.773390 px : 0.300359 py : 0.300141 dz2 : -0.000018 d : -0.001594 dxz : -0.000853 dyz : -0.000854 dx2y2 : 0.000058 dxy : 0.000073 f0 : 0.000017 f : 0.000011 f+1 : -0.000011 f-1 : -0.000011 f+2 : 0.000007 f-2 : 0.000009 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.013372 s : 0.013372 pz : 0.003717 p : 0.032196 px : 0.023214 py : 0.005265 dz2 : 0.000043 d : 0.002064 dxz : 0.000650 dyz : 0.000030 dx2y2 : 0.000860 dxy : 0.000481 f0 : 0.000005 f : 0.000027 f+1 : 0.000004 f-1 : 0.000000 f+2 : 0.000007 f-2 : 0.000004 f+3 : 0.000002 f-3 : 0.000007 3 N s : 0.013152 s : 0.013152 pz : 0.003580 p : 0.032180 px : 0.005972 py : 0.022627 dz2 : 0.000045 d : 0.002075 dxz : 0.000041 dyz : 0.000634 dx2y2 : 0.000838 dxy : 0.000518 f0 : 0.000005 f : 0.000028 f+1 : 0.000001 f-1 : 0.000003 f+2 : 0.000007 f-2 : 0.000004 f+3 : 0.000006 f-3 : 0.000002 4 N s : 0.012211 s : 0.012211 pz : 0.003468 p : 0.033208 px : 0.024368 py : 0.005373 dz2 : 0.000071 d : 0.002494 dxz : 0.000732 dyz : 0.000086 dx2y2 : 0.000968 dxy : 0.000637 f0 : 0.000004 f : 0.000032 f+1 : 0.000004 f-1 : 0.000002 f+2 : 0.000010 f-2 : 0.000004 f+3 : 0.000003 f-3 : 0.000007 5 N s : 0.012422 s : 0.012422 pz : 0.003414 p : 0.033441 px : 0.005685 py : 0.024343 dz2 : 0.000076 d : 0.002483 dxz : 0.000085 dyz : 0.000733 dx2y2 : 0.000967 dxy : 0.000623 f0 : 0.000004 f : 0.000032 f+1 : 0.000001 f-1 : 0.000004 f+2 : 0.000010 f-2 : 0.000004 f+3 : 0.000007 f-3 : 0.000003 6 N s : -0.005394 s : -0.005394 pz : 0.020171 p : 0.022727 px : 0.001311 py : 0.001246 dz2 : 0.000938 d : 0.001282 dxz : 0.000102 dyz : 0.000104 dx2y2 : 0.000088 dxy : 0.000051 f0 : 0.000012 f : 0.000009 f+1 : -0.000003 f-1 : -0.000003 f+2 : -0.000001 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000001 7 C s : -0.001015 s : -0.001015 pz : -0.000277 p : 0.000471 px : 0.000631 py : 0.000116 dz2 : 0.000033 d : 0.000603 dxz : 0.000498 dyz : 0.000034 dx2y2 : -0.000005 dxy : 0.000044 8 C s : 0.000279 s : 0.000279 pz : -0.000045 p : 0.001721 px : 0.001329 py : 0.000436 dz2 : 0.000034 d : 0.000076 dxz : 0.000015 dyz : 0.000010 dx2y2 : 0.000008 dxy : 0.000008 9 H s : 0.001095 s : 0.001095 10 C s : 0.000025 s : 0.000025 pz : 0.000037 p : 0.000315 px : -0.000025 py : 0.000303 dz2 : -0.000003 d : -0.000000 dxz : -0.000003 dyz : 0.000006 dx2y2 : -0.000002 dxy : 0.000002 11 H s : -0.000109 s : -0.000109 12 C s : 0.000234 s : 0.000234 pz : 0.000467 p : 0.001643 px : 0.001061 py : 0.000114 dz2 : 0.000006 d : 0.000077 dxz : 0.000042 dyz : 0.000002 dx2y2 : 0.000018 dxy : 0.000009 13 H s : 0.000965 s : 0.000965 14 C s : -0.000616 s : -0.000616 pz : -0.000518 p : -0.000623 px : 0.000106 py : -0.000211 dz2 : 0.000297 d : 0.000577 dxz : 0.000000 dyz : 0.000090 dx2y2 : 0.000178 dxy : 0.000011 15 H s : 0.003663 s : 0.003663 16 C s : -0.000948 s : -0.000948 pz : 0.002009 p : 0.003817 px : 0.000733 py : 0.001075 dz2 : 0.000073 d : 0.000606 dxz : 0.000491 dyz : 0.000043 dx2y2 : 0.000002 dxy : -0.000004 17 C s : -0.000058 s : -0.000058 pz : -0.000184 p : 0.000460 px : 0.001115 py : -0.000472 dz2 : 0.000052 d : 0.000140 dxz : 0.000057 dyz : 0.000001 dx2y2 : 0.000011 dxy : 0.000019 18 H s : 0.001453 s : 0.001453 19 C s : 0.000377 s : 0.000377 pz : 0.000033 p : 0.002553 px : 0.000138 py : 0.002382 dz2 : -0.000001 d : -0.000020 dxz : -0.000004 dyz : -0.000006 dx2y2 : -0.000008 dxy : -0.000002 20 H s : -0.000254 s : -0.000254 21 C s : -0.000082 s : -0.000082 pz : 0.000009 p : 0.000185 px : 0.000875 py : -0.000699 dz2 : 0.000002 d : 0.000107 dxz : 0.000060 dyz : 0.000011 dx2y2 : 0.000015 dxy : 0.000018 22 H s : 0.000985 s : 0.000985 23 C s : -0.000297 s : -0.000297 pz : -0.000213 p : 0.000682 px : -0.000054 py : 0.000949 dz2 : 0.000370 d : 0.000481 dxz : -0.000001 dyz : 0.000025 dx2y2 : 0.000083 dxy : 0.000004 24 H s : 0.004779 s : 0.004779 25 C s : -0.000943 s : -0.000943 pz : -0.000317 p : 0.000612 px : 0.000236 py : 0.000693 dz2 : 0.000035 d : 0.000600 dxz : 0.000025 dyz : 0.000500 dx2y2 : -0.000008 dxy : 0.000048 26 C s : 0.000267 s : 0.000267 pz : -0.000058 p : 0.001646 px : 0.000454 py : 0.001250 dz2 : 0.000034 d : 0.000077 dxz : 0.000012 dyz : 0.000013 dx2y2 : 0.000010 dxy : 0.000009 27 H s : 0.001095 s : 0.001095 28 C s : 0.000048 s : 0.000048 pz : 0.000066 p : 0.000478 px : 0.000420 py : -0.000008 dz2 : -0.000003 d : -0.000001 dxz : 0.000005 dyz : -0.000002 dx2y2 : -0.000002 dxy : 0.000001 29 H s : -0.000119 s : -0.000119 30 C s : 0.000210 s : 0.000210 pz : 0.000446 p : 0.001551 px : -0.000002 py : 0.001106 dz2 : 0.000007 d : 0.000079 dxz : 0.000002 dyz : 0.000045 dx2y2 : 0.000020 dxy : 0.000005 31 H s : 0.000973 s : 0.000973 32 C s : -0.000593 s : -0.000593 pz : -0.000478 p : -0.000547 px : -0.000126 py : 0.000057 dz2 : 0.000296 d : 0.000573 dxz : 0.000089 dyz : -0.000000 dx2y2 : 0.000171 dxy : 0.000017 33 H s : 0.003666 s : 0.003666 34 C s : -0.000978 s : -0.000978 pz : 0.002022 p : 0.003729 px : 0.000990 py : 0.000717 dz2 : 0.000075 d : 0.000607 dxz : 0.000048 dyz : 0.000486 dx2y2 : 0.000003 dxy : -0.000004 35 C s : -0.000051 s : -0.000051 pz : -0.000177 p : 0.000522 px : -0.000410 py : 0.001109 dz2 : 0.000051 d : 0.000139 dxz : 0.000001 dyz : 0.000058 dx2y2 : 0.000011 dxy : 0.000018 36 H s : 0.001449 s : 0.001449 37 C s : 0.000362 s : 0.000362 pz : 0.000022 p : 0.002450 px : 0.002286 py : 0.000143 dz2 : -0.000001 d : -0.000019 dxz : -0.000005 dyz : -0.000004 dx2y2 : -0.000007 dxy : -0.000002 38 H s : -0.000247 s : -0.000247 39 C s : -0.000075 s : -0.000075 pz : 0.000015 p : 0.000232 px : -0.000672 py : 0.000889 dz2 : 0.000002 d : 0.000106 dxz : 0.000011 dyz : 0.000061 dx2y2 : 0.000015 dxy : 0.000017 40 H s : 0.000983 s : 0.000983 41 C s : -0.000288 s : -0.000288 pz : -0.000208 p : 0.000553 px : 0.000844 py : -0.000083 dz2 : 0.000371 d : 0.000482 dxz : 0.000024 dyz : -0.000000 dx2y2 : 0.000079 dxy : 0.000009 42 H s : 0.004799 s : 0.004799 43 C s : 0.000904 s : 0.000904 pz : 0.000654 p : 0.003953 px : 0.001565 py : 0.001734 dz2 : -0.000021 d : 0.000146 dxz : 0.000087 dyz : 0.000077 dx2y2 : -0.000000 dxy : 0.000004 44 H s : -0.000149 s : -0.000149 45 C s : 0.000590 s : 0.000590 pz : 0.000744 p : 0.001722 px : 0.000859 py : 0.000119 dz2 : 0.000007 d : 0.000233 dxz : 0.000155 dyz : 0.000003 dx2y2 : 0.000061 dxy : 0.000007 46 H s : 0.000000 s : 0.000000 47 H s : 0.000647 s : 0.000647 48 C s : 0.000634 s : 0.000634 pz : 0.000780 p : 0.001739 px : 0.000187 py : 0.000771 dz2 : 0.000007 d : 0.000236 dxz : 0.000000 dyz : 0.000157 dx2y2 : 0.000064 dxy : 0.000008 49 H s : 0.000021 s : 0.000021 50 H s : 0.000648 s : 0.000648 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.395111 3.888133 1 O : -0.448594 0.747087 2 N : -0.527132 0.067031 3 N : -0.527428 0.066983 4 N : -0.528325 0.069072 5 N : -0.528521 0.069129 6 N : -0.708344 0.037225 7 C : 0.279034 0.001450 8 C : -0.092772 0.002074 9 H : 0.157331 0.000742 10 C : -0.062293 0.000512 11 H : 0.155815 -0.000071 12 C : -0.099358 0.001877 13 H : 0.157185 0.000697 14 C : 0.230046 0.000723 15 H : 0.167348 0.001989 16 C : 0.278952 0.004408 17 C : -0.100424 0.001180 18 H : 0.154174 0.001013 19 C : -0.064836 0.002541 20 H : 0.153141 -0.000152 21 C : -0.109378 0.000582 22 H : 0.155247 0.000720 23 C : 0.223470 0.001605 24 H : 0.170136 0.002204 25 C : 0.278739 0.001555 26 C : -0.092443 0.002014 27 H : 0.157127 0.000741 28 C : -0.061999 0.000659 29 H : 0.155773 -0.000076 30 C : -0.099653 0.001809 31 H : 0.157157 0.000701 32 C : 0.230329 0.000851 33 H : 0.167420 0.001981 34 C : 0.279274 0.004349 35 C : -0.100449 0.001223 36 H : 0.154144 0.001014 37 C : -0.064894 0.002451 38 H : 0.153174 -0.000148 39 C : -0.109380 0.000615 40 H : 0.155208 0.000719 41 C : 0.222972 0.001522 42 H : 0.170037 0.002216 43 C : 0.177969 0.002987 44 H : 0.154302 0.000053 45 C : 0.081597 0.001415 46 H : 0.175716 0.000021 47 H : 0.155488 0.000550 48 C : 0.080736 0.001435 49 H : 0.175612 0.000039 50 H : 0.156680 0.000550 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.308000 s : 6.308000 pz : 4.335708 p : 12.958763 px : 4.311666 py : 4.311389 dz2 : 1.587136 d : 7.104231 dxz : 1.479409 dyz : 1.478959 dx2y2 : 1.450635 dxy : 1.108093 f0 : 0.010074 f : 0.023927 f+1 : 0.003988 f-1 : 0.003979 f+2 : 0.002105 f-2 : 0.000158 f+3 : 0.001842 f-3 : 0.001781 g0 : 0.000099 g : 0.000190 g+1 : 0.000033 g-1 : 0.000033 g+2 : 0.000004 g-2 : 0.000002 g+3 : 0.000005 g-3 : 0.000004 g+4 : 0.000008 g-4 : 0.000003 1 O s : 3.653023 s : 3.653023 pz : 1.664942 p : 4.761481 px : 1.548229 py : 1.548310 dz2 : 0.016610 d : 0.031891 dxz : 0.007299 dyz : 0.007294 dx2y2 : 0.000435 dxy : 0.000254 f0 : 0.001084 f : 0.002198 f+1 : 0.000518 f-1 : 0.000517 f+2 : 0.000044 f-2 : 0.000034 f+3 : 0.000001 f-3 : 0.000001 2 N s : 3.222601 s : 3.222601 pz : 1.309390 p : 4.021810 px : 1.470169 py : 1.242251 dz2 : 0.071916 d : 0.258170 dxz : 0.069547 dyz : 0.049619 dx2y2 : 0.035446 dxy : 0.031643 f0 : 0.004138 f : 0.024551 f+1 : 0.005919 f-1 : 0.003913 f+2 : 0.003193 f-2 : 0.003558 f+3 : 0.002062 f-3 : 0.001768 3 N s : 3.222491 s : 3.222491 pz : 1.308278 p : 4.022243 px : 1.244498 py : 1.469467 dz2 : 0.071801 d : 0.258145 dxz : 0.049103 dyz : 0.070160 dx2y2 : 0.035654 dxy : 0.031426 f0 : 0.004122 f : 0.024550 f+1 : 0.003774 f-1 : 0.006020 f+2 : 0.003257 f-2 : 0.003564 f+3 : 0.001758 f-3 : 0.002054 4 N s : 3.224023 s : 3.224023 pz : 1.311509 p : 4.023974 px : 1.473815 py : 1.238649 dz2 : 0.080216 d : 0.256120 dxz : 0.079981 dyz : 0.049663 dx2y2 : 0.025465 dxy : 0.020796 f0 : 0.005688 f : 0.024208 f+1 : 0.006949 f-1 : 0.002920 f+2 : 0.003491 f-2 : 0.002923 f+3 : 0.001197 f-3 : 0.001041 5 N s : 3.223952 s : 3.223952 pz : 1.311408 p : 4.024180 px : 1.240095 py : 1.472678 dz2 : 0.080304 d : 0.256178 dxz : 0.049980 dyz : 0.079933 dx2y2 : 0.025266 dxy : 0.020695 f0 : 0.005731 f : 0.024212 f+1 : 0.002939 f-1 : 0.006907 f+2 : 0.003492 f-2 : 0.002938 f+3 : 0.001032 f-3 : 0.001173 6 N s : 3.195290 s : 3.195290 pz : 1.628398 p : 4.188347 px : 1.279379 py : 1.280569 dz2 : 0.039558 d : 0.302291 dxz : 0.044371 dyz : 0.044694 dx2y2 : 0.083461 dxy : 0.090206 f0 : 0.001823 f : 0.022417 f+1 : 0.002640 f-1 : 0.002655 f+2 : 0.003267 f-2 : 0.003215 f+3 : 0.004619 f-3 : 0.004200 7 C s : 2.754102 s : 2.754102 pz : 0.932721 p : 2.822049 px : 1.007516 py : 0.881812 dz2 : 0.034369 d : 0.144815 dxz : 0.051716 dyz : 0.019279 dx2y2 : 0.018117 dxy : 0.021333 8 C s : 2.896480 s : 2.896480 pz : 1.060668 p : 3.107963 px : 1.059360 py : 0.987935 dz2 : 0.021265 d : 0.088329 dxz : 0.026150 dyz : 0.008708 dx2y2 : 0.018158 dxy : 0.014048 9 H s : 0.842669 s : 0.842669 10 C s : 2.902614 s : 2.902614 pz : 1.058237 p : 3.068380 px : 1.079380 py : 0.930763 dz2 : 0.023578 d : 0.091300 dxz : 0.029478 dyz : 0.013610 dx2y2 : 0.015486 dxy : 0.009148 11 H s : 0.844185 s : 0.844185 12 C s : 2.898573 s : 2.898573 pz : 1.064203 p : 3.112939 px : 1.067310 py : 0.981425 dz2 : 0.019845 d : 0.087846 dxz : 0.031951 dyz : 0.010930 dx2y2 : 0.013866 dxy : 0.011255 13 H s : 0.842815 s : 0.842815 14 C s : 2.799196 s : 2.799196 pz : 0.986218 p : 2.843552 px : 0.981310 py : 0.876023 dz2 : 0.031658 d : 0.127206 dxz : 0.034961 dyz : 0.011166 dx2y2 : 0.027393 dxy : 0.022028 15 H s : 0.832652 s : 0.832652 16 C s : 2.757089 s : 2.757089 pz : 0.941648 p : 2.819920 px : 1.016125 py : 0.862147 dz2 : 0.038146 d : 0.144039 dxz : 0.058342 dyz : 0.017978 dx2y2 : 0.014928 dxy : 0.014645 17 C s : 2.895170 s : 2.895170 pz : 1.075867 p : 3.117620 px : 1.058203 py : 0.983550 dz2 : 0.027632 d : 0.087635 dxz : 0.028528 dyz : 0.004538 dx2y2 : 0.015996 dxy : 0.010941 18 H s : 0.845826 s : 0.845826 19 C s : 2.902096 s : 2.902096 pz : 1.085660 p : 3.070696 px : 1.078942 py : 0.906094 dz2 : 0.029034 d : 0.092044 dxz : 0.032140 dyz : 0.013247 dx2y2 : 0.012499 dxy : 0.005124 20 H s : 0.846859 s : 0.846859 21 C s : 2.897513 s : 2.897513 pz : 1.080477 p : 3.123773 px : 1.068902 py : 0.974394 dz2 : 0.023936 d : 0.088093 dxz : 0.036001 dyz : 0.008035 dx2y2 : 0.012542 dxy : 0.007579 22 H s : 0.844753 s : 0.844753 23 C s : 2.799290 s : 2.799290 pz : 0.999789 p : 2.850429 px : 0.987788 py : 0.862852 dz2 : 0.039628 d : 0.126811 dxz : 0.039627 dyz : 0.005824 dx2y2 : 0.023124 dxy : 0.018607 24 H s : 0.829864 s : 0.829864 25 C s : 2.754148 s : 2.754148 pz : 0.932213 p : 2.822318 px : 0.882470 py : 1.007635 dz2 : 0.034160 d : 0.144795 dxz : 0.019109 dyz : 0.051698 dx2y2 : 0.018543 dxy : 0.021286 26 C s : 2.896479 s : 2.896479 pz : 1.060311 p : 3.107651 px : 0.986877 py : 1.060464 dz2 : 0.021128 d : 0.088313 dxz : 0.008632 dyz : 0.026272 dx2y2 : 0.018267 dxy : 0.014015 27 H s : 0.842873 s : 0.842873 28 C s : 2.902609 s : 2.902609 pz : 1.057588 p : 3.068087 px : 0.929686 py : 1.080813 dz2 : 0.023587 d : 0.091303 dxz : 0.013364 dyz : 0.029591 dx2y2 : 0.015313 dxy : 0.009448 29 H s : 0.844227 s : 0.844227 30 C s : 2.898597 s : 2.898597 pz : 1.063886 p : 3.113232 px : 0.981222 py : 1.068123 dz2 : 0.019724 d : 0.087823 dxz : 0.010778 dyz : 0.031999 dx2y2 : 0.014193 dxy : 0.011129 31 H s : 0.842843 s : 0.842843 32 C s : 2.799222 s : 2.799222 pz : 0.985144 p : 2.843227 px : 0.877825 py : 0.980258 dz2 : 0.031468 d : 0.127222 dxz : 0.011033 dyz : 0.035244 dx2y2 : 0.027744 dxy : 0.021732 33 H s : 0.832580 s : 0.832580 34 C s : 2.757119 s : 2.757119 pz : 0.942089 p : 2.819594 px : 0.863097 py : 1.014409 dz2 : 0.038091 d : 0.144013 dxz : 0.018402 dyz : 0.058106 dx2y2 : 0.014920 dxy : 0.014494 35 C s : 2.895110 s : 2.895110 pz : 1.076033 p : 3.117723 px : 0.984257 py : 1.057432 dz2 : 0.027709 d : 0.087616 dxz : 0.004654 dyz : 0.028384 dx2y2 : 0.015827 dxy : 0.011041 36 H s : 0.845856 s : 0.845856 37 C s : 2.902023 s : 2.902023 pz : 1.085934 p : 3.070817 px : 0.907076 py : 1.077807 dz2 : 0.029118 d : 0.092055 dxz : 0.013391 dyz : 0.031998 dx2y2 : 0.012287 dxy : 0.005261 38 H s : 0.846826 s : 0.846826 39 C s : 2.897474 s : 2.897474 pz : 1.080581 p : 3.123800 px : 0.974830 py : 1.068388 dz2 : 0.023984 d : 0.088106 dxz : 0.008163 dyz : 0.035850 dx2y2 : 0.012415 dxy : 0.007693 40 H s : 0.844792 s : 0.844792 41 C s : 2.799262 s : 2.799262 pz : 0.999567 p : 2.850941 px : 0.863908 py : 0.987467 dz2 : 0.039699 d : 0.126824 dxz : 0.005970 dyz : 0.039560 dx2y2 : 0.022913 dxy : 0.018682 42 H s : 0.829963 s : 0.829963 43 C s : 2.791653 s : 2.791653 pz : 1.044607 p : 2.900977 px : 0.923719 py : 0.932652 dz2 : 0.025019 d : 0.129401 dxz : 0.023938 dyz : 0.023248 dx2y2 : 0.023803 dxy : 0.033392 44 H s : 0.845698 s : 0.845698 45 C s : 2.820863 s : 2.820863 pz : 1.036132 p : 2.984324 px : 0.873053 py : 1.075139 dz2 : 0.022680 d : 0.113216 dxz : 0.033644 dyz : 0.009685 dx2y2 : 0.032681 dxy : 0.014525 46 H s : 0.824284 s : 0.824284 47 H s : 0.844512 s : 0.844512 48 C s : 2.821011 s : 2.821011 pz : 1.034734 p : 2.985258 px : 1.081909 py : 0.868615 dz2 : 0.021545 d : 0.112995 dxz : 0.011006 dyz : 0.033687 dx2y2 : 0.032796 dxy : 0.013960 49 H s : 0.824388 s : 0.824388 50 H s : 0.843320 s : 0.843320 SPIN 0 Fes : 0.017318 s : 0.017318 pz : 0.033301 p : 0.029527 px : -0.001909 py : -0.001865 dz2 : 0.676408 d : 3.838249 dxz : 0.686533 dyz : 0.686890 dx2y2 : 0.824673 dxy : 0.963745 f0 : 0.000175 f : 0.002995 f+1 : 0.001177 f-1 : 0.001174 f+2 : 0.000357 f-2 : 0.000007 f+3 : 0.000052 f-3 : 0.000052 g0 : 0.000021 g : 0.000045 g+1 : 0.000010 g-1 : 0.000010 g+2 : 0.000001 g-2 : 0.000001 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.011202 s : 0.011202 pz : 0.159470 p : 0.725928 px : 0.283338 py : 0.283120 dz2 : 0.004066 d : 0.009035 dxz : 0.002215 dyz : 0.002214 dx2y2 : 0.000308 dxy : 0.000232 f0 : 0.000415 f : 0.000922 f+1 : 0.000220 f-1 : 0.000219 f+2 : 0.000035 f-2 : 0.000033 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.013607 s : 0.013607 pz : 0.006969 p : 0.046517 px : 0.034503 py : 0.005045 dz2 : 0.000336 d : 0.006567 dxz : 0.001899 dyz : 0.000127 dx2y2 : 0.002904 dxy : 0.001301 f0 : 0.000085 f : 0.000340 f+1 : 0.000042 f-1 : -0.000001 f+2 : 0.000084 f-2 : 0.000021 f+3 : 0.000067 f-3 : 0.000042 3 N s : 0.013600 s : 0.013600 pz : 0.006743 p : 0.046440 px : 0.005801 py : 0.033897 dz2 : 0.000335 d : 0.006601 dxz : 0.000185 dyz : 0.001839 dx2y2 : 0.002925 dxy : 0.001317 f0 : 0.000087 f : 0.000341 f+1 : 0.000000 f-1 : 0.000040 f+2 : 0.000085 f-2 : 0.000019 f+3 : 0.000046 f-3 : 0.000064 4 N s : 0.013853 s : 0.013853 pz : 0.006194 p : 0.046896 px : 0.035644 py : 0.005058 dz2 : 0.000302 d : 0.007968 dxz : 0.002291 dyz : 0.000237 dx2y2 : 0.003381 dxy : 0.001757 f0 : 0.000071 f : 0.000355 f+1 : 0.000055 f-1 : 0.000012 f+2 : 0.000089 f-2 : 0.000026 f+3 : 0.000063 f-3 : 0.000040 5 N s : 0.013856 s : 0.013856 pz : 0.006140 p : 0.046966 px : 0.005336 py : 0.035490 dz2 : 0.000302 d : 0.007953 dxz : 0.000222 dyz : 0.002317 dx2y2 : 0.003399 dxy : 0.001713 f0 : 0.000071 f : 0.000354 f+1 : 0.000010 f-1 : 0.000057 f+2 : 0.000088 f-2 : 0.000026 f+3 : 0.000039 f-3 : 0.000062 6 N s : 0.004214 s : 0.004214 pz : 0.025256 p : 0.028571 px : 0.001678 py : 0.001637 dz2 : 0.002956 d : 0.004352 dxz : 0.000486 dyz : 0.000496 dx2y2 : 0.000351 dxy : 0.000063 f0 : 0.000066 f : 0.000088 f+1 : 0.000013 f-1 : 0.000013 f+2 : 0.000002 f-2 : 0.000004 f+3 : -0.000003 f-3 : -0.000006 7 C s : -0.000360 s : -0.000360 pz : 0.000397 p : 0.000099 px : -0.000333 py : 0.000035 dz2 : 0.000076 d : 0.001712 dxz : 0.001435 dyz : 0.000068 dx2y2 : -0.000006 dxy : 0.000139 8 C s : 0.000501 s : 0.000501 pz : -0.000002 p : 0.001380 px : 0.001040 py : 0.000341 dz2 : 0.000073 d : 0.000193 dxz : 0.000063 dyz : 0.000030 dx2y2 : 0.000003 dxy : 0.000025 9 H s : 0.000742 s : 0.000742 10 C s : 0.000104 s : 0.000104 pz : 0.000112 p : 0.000410 px : 0.000008 py : 0.000290 dz2 : -0.000006 d : -0.000001 dxz : -0.000008 dyz : 0.000016 dx2y2 : -0.000005 dxy : 0.000002 11 H s : -0.000071 s : -0.000071 12 C s : 0.000391 s : 0.000391 pz : 0.000415 p : 0.001287 px : 0.000767 py : 0.000105 dz2 : 0.000030 d : 0.000200 dxz : 0.000083 dyz : 0.000008 dx2y2 : 0.000051 dxy : 0.000028 13 H s : 0.000697 s : 0.000697 14 C s : -0.000522 s : -0.000522 pz : -0.000156 p : -0.000348 px : -0.000243 py : 0.000052 dz2 : 0.000733 d : 0.001592 dxz : 0.000020 dyz : 0.000160 dx2y2 : 0.000631 dxy : 0.000047 15 H s : 0.001989 s : 0.001989 16 C s : -0.000296 s : -0.000296 pz : 0.002154 p : 0.003009 px : -0.000224 py : 0.001079 dz2 : 0.000087 d : 0.001695 dxz : 0.001486 dyz : 0.000101 dx2y2 : 0.000026 dxy : -0.000005 17 C s : 0.000431 s : 0.000431 pz : -0.000104 p : 0.000367 px : 0.000890 py : -0.000418 dz2 : 0.000120 d : 0.000382 dxz : 0.000196 dyz : 0.000003 dx2y2 : 0.000012 dxy : 0.000050 18 H s : 0.001013 s : 0.001013 19 C s : 0.000227 s : 0.000227 pz : 0.000058 p : 0.002363 px : 0.000100 py : 0.002205 dz2 : 0.000000 d : -0.000048 dxz : -0.000016 dyz : -0.000015 dx2y2 : -0.000013 dxy : -0.000005 20 H s : -0.000152 s : -0.000152 21 C s : 0.000206 s : 0.000206 pz : 0.000068 p : 0.000093 px : 0.000638 py : -0.000613 dz2 : 0.000021 d : 0.000284 dxz : 0.000148 dyz : 0.000027 dx2y2 : 0.000043 dxy : 0.000044 22 H s : 0.000720 s : 0.000720 23 C s : -0.000656 s : -0.000656 pz : 0.000569 p : 0.000870 px : -0.000728 py : 0.001029 dz2 : 0.000881 d : 0.001391 dxz : 0.000069 dyz : 0.000039 dx2y2 : 0.000359 dxy : 0.000043 24 H s : 0.002204 s : 0.002204 25 C s : -0.000351 s : -0.000351 pz : 0.000347 p : 0.000198 px : 0.000166 py : -0.000315 dz2 : 0.000078 d : 0.001708 dxz : 0.000065 dyz : 0.001425 dx2y2 : -0.000014 dxy : 0.000152 26 C s : 0.000497 s : 0.000497 pz : -0.000010 p : 0.001320 px : 0.000346 py : 0.000983 dz2 : 0.000070 d : 0.000197 dxz : 0.000037 dyz : 0.000055 dx2y2 : 0.000006 dxy : 0.000029 27 H s : 0.000741 s : 0.000741 28 C s : 0.000109 s : 0.000109 pz : 0.000139 p : 0.000554 px : 0.000405 py : 0.000010 dz2 : -0.000007 d : -0.000004 dxz : 0.000015 dyz : -0.000007 dx2y2 : -0.000005 dxy : 0.000001 29 H s : -0.000076 s : -0.000076 30 C s : 0.000385 s : 0.000385 pz : 0.000400 p : 0.001218 px : 0.000010 py : 0.000808 dz2 : 0.000032 d : 0.000206 dxz : 0.000008 dyz : 0.000089 dx2y2 : 0.000058 dxy : 0.000019 31 H s : 0.000701 s : 0.000701 32 C s : -0.000523 s : -0.000523 pz : -0.000094 p : -0.000209 px : 0.000132 py : -0.000248 dz2 : 0.000725 d : 0.001584 dxz : 0.000164 dyz : 0.000017 dx2y2 : 0.000629 dxy : 0.000048 33 H s : 0.001981 s : 0.001981 34 C s : -0.000299 s : -0.000299 pz : 0.002160 p : 0.002948 px : 0.001007 py : -0.000220 dz2 : 0.000090 d : 0.001700 dxz : 0.000114 dyz : 0.001475 dx2y2 : 0.000028 dxy : -0.000007 35 C s : 0.000431 s : 0.000431 pz : -0.000102 p : 0.000411 px : -0.000366 py : 0.000879 dz2 : 0.000120 d : 0.000381 dxz : 0.000003 dyz : 0.000198 dx2y2 : 0.000013 dxy : 0.000047 36 H s : 0.001014 s : 0.001014 37 C s : 0.000225 s : 0.000225 pz : 0.000049 p : 0.002273 px : 0.002116 py : 0.000109 dz2 : 0.000000 d : -0.000047 dxz : -0.000015 dyz : -0.000015 dx2y2 : -0.000012 dxy : -0.000005 38 H s : -0.000148 s : -0.000148 39 C s : 0.000207 s : 0.000207 pz : 0.000070 p : 0.000128 px : -0.000589 py : 0.000648 dz2 : 0.000021 d : 0.000280 dxz : 0.000026 dyz : 0.000150 dx2y2 : 0.000040 dxy : 0.000043 40 H s : 0.000719 s : 0.000719 41 C s : -0.000659 s : -0.000659 pz : 0.000582 p : 0.000788 px : 0.000937 py : -0.000731 dz2 : 0.000882 d : 0.001392 dxz : 0.000037 dyz : 0.000073 dx2y2 : 0.000343 dxy : 0.000058 42 H s : 0.002216 s : 0.002216 43 C s : 0.000240 s : 0.000240 pz : 0.000380 p : 0.002334 px : 0.000912 py : 0.001042 dz2 : -0.000016 d : 0.000413 dxz : 0.000212 dyz : 0.000189 dx2y2 : 0.000012 dxy : 0.000015 44 H s : 0.000053 s : 0.000053 45 C s : 0.000041 s : 0.000041 pz : 0.000231 p : 0.000698 px : 0.000501 py : -0.000033 dz2 : 0.000035 d : 0.000677 dxz : 0.000452 dyz : 0.000012 dx2y2 : 0.000152 dxy : 0.000025 46 H s : 0.000021 s : 0.000021 47 H s : 0.000550 s : 0.000550 48 C s : 0.000046 s : 0.000046 pz : 0.000243 p : 0.000704 px : 0.000000 py : 0.000461 dz2 : 0.000034 d : 0.000685 dxz : 0.000008 dyz : 0.000458 dx2y2 : 0.000158 dxy : 0.000027 49 H s : 0.000039 s : 0.000039 50 H s : 0.000550 s : 0.000550 ***************************** * 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 25.2953 26.0000 0.7047 6.7982 3.5189 3.2792 1 O 8.7649 8.0000 -0.7649 2.0492 1.8291 0.2201 2 N 7.3241 7.0000 -0.3241 3.0182 3.0148 0.0034 3 N 7.3290 7.0000 -0.3290 3.0209 3.0176 0.0034 4 N 7.3450 7.0000 -0.3450 3.0290 3.0254 0.0036 5 N 7.3440 7.0000 -0.3440 3.0366 3.0330 0.0036 6 N 7.8811 7.0000 -0.8811 3.2813 3.2802 0.0011 7 C 5.8386 6.0000 0.1614 3.9595 3.9595 0.0000 8 C 6.1303 6.0000 -0.1303 3.7602 3.7602 0.0000 9 H 0.8947 1.0000 0.1053 0.9658 0.9658 0.0000 10 C 6.0318 6.0000 -0.0318 3.7285 3.7285 0.0000 11 H 0.8745 1.0000 0.1255 0.9486 0.9486 0.0000 12 C 6.0471 6.0000 -0.0471 3.6720 3.6720 0.0000 13 H 0.8773 1.0000 0.1227 0.9519 0.9519 0.0000 14 C 5.9642 6.0000 0.0358 3.8936 3.8936 0.0000 15 H 0.8768 1.0000 0.1232 0.9496 0.9496 0.0000 16 C 5.8542 6.0000 0.1458 4.0522 4.0522 0.0000 17 C 6.1452 6.0000 -0.1452 3.7554 3.7554 0.0000 18 H 0.8977 1.0000 0.1023 0.9657 0.9657 0.0000 19 C 6.0216 6.0000 -0.0216 3.7251 3.7251 0.0000 20 H 0.8799 1.0000 0.1201 0.9495 0.9495 0.0000 21 C 6.0636 6.0000 -0.0636 3.6656 3.6656 0.0000 22 H 0.8794 1.0000 0.1206 0.9523 0.9523 0.0000 23 C 5.9773 6.0000 0.0227 3.8756 3.8756 0.0000 24 H 0.8686 1.0000 0.1314 0.9546 0.9545 0.0000 25 C 5.8410 6.0000 0.1590 3.9587 3.9586 0.0000 26 C 6.1293 6.0000 -0.1293 3.7594 3.7594 0.0000 27 H 0.8954 1.0000 0.1046 0.9659 0.9659 0.0000 28 C 6.0298 6.0000 -0.0298 3.7281 3.7281 0.0000 29 H 0.8750 1.0000 0.1250 0.9487 0.9487 0.0000 30 C 6.0487 6.0000 -0.0487 3.6720 3.6720 0.0000 31 H 0.8771 1.0000 0.1229 0.9519 0.9519 0.0000 32 C 5.9646 6.0000 0.0354 3.8963 3.8963 0.0000 33 H 0.8764 1.0000 0.1236 0.9494 0.9493 0.0000 34 C 5.8523 6.0000 0.1477 4.0472 4.0472 0.0000 35 C 6.1452 6.0000 -0.1452 3.7566 3.7566 0.0000 36 H 0.8977 1.0000 0.1023 0.9656 0.9656 0.0000 37 C 6.0213 6.0000 -0.0213 3.7255 3.7255 0.0000 38 H 0.8800 1.0000 0.1200 0.9495 0.9495 0.0000 39 C 6.0641 6.0000 -0.0641 3.6657 3.6657 0.0000 40 H 0.8795 1.0000 0.1205 0.9523 0.9523 0.0000 41 C 5.9765 6.0000 0.0235 3.8750 3.8750 0.0000 42 H 0.8692 1.0000 0.1308 0.9549 0.9549 0.0000 43 C 5.6754 6.0000 0.3246 3.5484 3.5484 0.0000 44 H 0.9179 1.0000 0.0821 0.9739 0.9739 0.0000 45 C 5.7175 6.0000 0.2825 3.7837 3.7837 0.0000 46 H 0.8397 1.0000 0.1603 0.9544 0.9544 0.0000 47 H 0.8799 1.0000 0.1201 0.9691 0.9691 0.0000 48 C 5.7239 6.0000 0.2761 3.7788 3.7788 0.0000 49 H 0.8393 1.0000 0.1607 0.9545 0.9545 0.0000 50 H 0.8771 1.0000 0.1229 0.9690 0.9690 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.8054 B( 0-Fe, 2-N ) : 0.2924 B( 0-Fe, 3-N ) : 0.2875 B( 0-Fe, 4-N ) : 0.2978 B( 0-Fe, 5-N ) : 0.3016 B( 0-Fe, 6-N ) : 0.1923 B( 2-N , 7-C ) : 1.3272 B( 2-N , 14-C ) : 1.4552 B( 3-N , 25-C ) : 1.3263 B( 3-N , 32-C ) : 1.4608 B( 4-N , 16-C ) : 1.3443 B( 4-N , 23-C ) : 1.4114 B( 5-N , 34-C ) : 1.3455 B( 5-N , 41-C ) : 1.4092 B( 6-N , 43-C ) : 0.8890 B( 6-N , 45-C ) : 0.9930 B( 6-N , 48-C ) : 0.9877 B( 7-C , 8-C ) : 1.3762 B( 7-C , 43-C ) : 0.9609 B( 8-C , 9-H ) : 0.9675 B( 8-C , 10-C ) : 1.3145 B( 10-C , 11-H ) : 0.9660 B( 10-C , 12-C ) : 1.3447 B( 12-C , 13-H ) : 0.9676 B( 12-C , 14-C ) : 1.3006 B( 14-C , 15-H ) : 0.9581 B( 16-C , 17-C ) : 1.3449 B( 16-C , 45-C ) : 1.0800 B( 17-C , 18-H ) : 0.9681 B( 17-C , 19-C ) : 1.3334 B( 19-C , 20-H ) : 0.9666 B( 19-C , 21-C ) : 1.3304 B( 21-C , 22-H ) : 0.9674 B( 21-C , 23-C ) : 1.3129 B( 23-C , 24-H ) : 0.9529 B( 25-C , 26-C ) : 1.3751 B( 25-C , 43-C ) : 0.9620 B( 26-C , 27-H ) : 0.9675 B( 26-C , 28-C ) : 1.3143 B( 28-C , 29-H ) : 0.9661 B( 28-C , 30-C ) : 1.3450 B( 30-C , 31-H ) : 0.9681 B( 30-C , 32-C ) : 1.2997 B( 32-C , 33-H ) : 0.9577 B( 34-C , 35-C ) : 1.3431 B( 34-C , 48-C ) : 1.0763 B( 35-C , 36-H ) : 0.9683 B( 35-C , 37-C ) : 1.3353 B( 37-C , 38-H ) : 0.9661 B( 37-C , 39-C ) : 1.3293 B( 39-C , 40-H ) : 0.9673 B( 39-C , 41-C ) : 1.3138 B( 41-C , 42-H ) : 0.9533 B( 43-C , 44-H ) : 0.8546 B( 45-C , 46-H ) : 0.8154 B( 45-C , 47-H ) : 0.8463 B( 48-C , 49-H ) : 0.8172 B( 48-C , 50-H ) : 0.8461 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 4 min 48 sec Total time .... 288.880 sec Sum of individual times .... 285.345 sec ( 98.8%) Fock matrix formation .... 270.627 sec ( 93.7%) Split-RI-J .... 31.605 sec ( 11.7% of F) Chain of spheres X .... 189.611 sec ( 70.1% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 18.017 sec ( 6.7% of F) Basis function eval. .... 1.796 sec ( 10.0% of XC) Density eval. .... 3.949 sec ( 21.9% of XC) XC-Functional eval. .... 0.303 sec ( 1.7% of XC) XC-Potential eval. .... 4.623 sec ( 25.7% of XC) Diagonalization .... 8.184 sec ( 2.8%) Density matrix formation .... 0.336 sec ( 0.1%) Population analysis .... 0.275 sec ( 0.1%) Initial guess .... 0.685 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 2.295 sec ( 0.8%) Grid generation .... 2.944 sec ( 1.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2498.526386987210 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 021_Freq_O-.gbw Electron density file ... 021_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.008346, 0.011199 -1.045260) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.02916 1.13154 8.12768 Nuclear contribution : -0.73458 -0.89501 -13.04007 ----------------------------------------- Total Dipole Moment : 0.29457 0.23653 -4.91239 ----------------------------------------- Magnitude (a.u.) : 4.92690 Magnitude (Debye) : 12.52317 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.006733 0.005863 0.004114 Rotational constants in MHz : 201.849721 175.760273 123.333413 Dipole components along the rotational axes: x,y,z [a.u.] : 0.649817 0.037592 -4.883710 x,y,z [Debye]: 1.651703 0.095552 -12.413404 ************************************************************ * 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 ... 51 Basis set dimensions ... 614 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 ( 1.3 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 231.9 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.5 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 2): done ( 0.7 sec) IBatch 2 (of 2): done ( 35.5 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 3.1 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 1.5 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.8 sec) Calculating energy weighted overlap derivatives ... done ( 0.4 sec) Two electron integral derivatives (RI) ... done ( 146.7 sec) Exchange-correlation integral derivatives ... done ( 175.2 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.9 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 245.6 sec) XC Response fock operator R(S(x)) ... done ( 79.5 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 15.1 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.053401614567 CP-SCF ITERATION 2: 0.002798161533 CP-SCF ITERATION 3: 0.000660167841 CP-SCF ITERATION 4: 0.000106341045 CP-SCF ITERATION 5: 0.000013604044 CP-SCF ITERATION 6: 0.000004175960 CP-SCF ITERATION 7: 0.000000563018 CP-SCF ITERATION 8: 0.000000130690 CP-SCF ITERATION 9: 0.000000037997 CP-SCF ITERATION 10: 0.000000012716 CP-SCF ITERATION 11: 0.000000009728 IBatch 2 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.025814894307 CP-SCF ITERATION 2: 0.002034161539 CP-SCF ITERATION 3: 0.000364342389 CP-SCF ITERATION 4: 0.000048372068 CP-SCF ITERATION 5: 0.000010466390 CP-SCF ITERATION 6: 0.000000736725 CP-SCF ITERATION 7: 0.000000134084 CP-SCF ITERATION 8: 0.000000039993 CP-SCF ITERATION 9: 0.000000009760 IBatch 3 (of 3) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001132227976 CP-SCF ITERATION 2: 0.000314857020 CP-SCF ITERATION 3: 0.000039181347 CP-SCF ITERATION 4: 0.000001603907 CP-SCF ITERATION 5: 0.000000249377 CP-SCF ITERATION 6: 0.000000033200 CP-SCF ITERATION 7: 0.000000008959 ... done ( 2588.3 sec) Forming perturbed density Hessian contributions ... done ( 5.4 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 5.7 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.3 sec) 2nd integral derivative contribs (RI) ... done ( 567.1 sec) Exchange-correlation Hessian ... done ( 60.4 sec) Dipol derivatives ... done ( 12.0 sec) Total SCF Hessian time: 0 days 1 hours 10 min 45 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2480.1 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: 12.34 cm**-1 7: 18.90 cm**-1 8: 51.91 cm**-1 9: 61.25 cm**-1 10: 63.92 cm**-1 11: 86.42 cm**-1 12: 90.47 cm**-1 13: 104.72 cm**-1 14: 110.60 cm**-1 15: 116.96 cm**-1 16: 123.23 cm**-1 17: 125.99 cm**-1 18: 170.75 cm**-1 19: 189.46 cm**-1 20: 200.97 cm**-1 21: 208.59 cm**-1 22: 216.04 cm**-1 23: 221.25 cm**-1 24: 233.48 cm**-1 25: 244.96 cm**-1 26: 261.48 cm**-1 27: 279.35 cm**-1 28: 298.87 cm**-1 29: 322.71 cm**-1 30: 365.52 cm**-1 31: 417.69 cm**-1 32: 420.23 cm**-1 33: 425.75 cm**-1 34: 430.34 cm**-1 35: 438.03 cm**-1 36: 453.08 cm**-1 37: 475.23 cm**-1 38: 491.17 cm**-1 39: 499.91 cm**-1 40: 512.20 cm**-1 41: 580.60 cm**-1 42: 624.35 cm**-1 43: 633.89 cm**-1 44: 641.35 cm**-1 45: 646.35 cm**-1 46: 646.74 cm**-1 47: 660.83 cm**-1 48: 662.92 cm**-1 49: 700.49 cm**-1 50: 749.22 cm**-1 51: 757.80 cm**-1 52: 768.04 cm**-1 53: 769.96 cm**-1 54: 770.67 cm**-1 55: 772.18 cm**-1 56: 789.20 cm**-1 57: 798.88 cm**-1 58: 817.28 cm**-1 59: 838.03 cm**-1 60: 849.49 cm**-1 61: 885.72 cm**-1 62: 898.08 cm**-1 63: 905.92 cm**-1 64: 908.61 cm**-1 65: 921.01 cm**-1 66: 921.92 cm**-1 67: 940.21 cm**-1 68: 959.29 cm**-1 69: 971.88 cm**-1 70: 997.16 cm**-1 71: 999.02 cm**-1 72: 1002.20 cm**-1 73: 1003.14 cm**-1 74: 1022.34 cm**-1 75: 1026.88 cm**-1 76: 1027.61 cm**-1 77: 1030.54 cm**-1 78: 1035.99 cm**-1 79: 1036.64 cm**-1 80: 1037.41 cm**-1 81: 1037.78 cm**-1 82: 1072.33 cm**-1 83: 1072.66 cm**-1 84: 1073.48 cm**-1 85: 1073.90 cm**-1 86: 1106.78 cm**-1 87: 1109.80 cm**-1 88: 1110.41 cm**-1 89: 1113.11 cm**-1 90: 1140.14 cm**-1 91: 1140.54 cm**-1 92: 1140.75 cm**-1 93: 1140.90 cm**-1 94: 1144.29 cm**-1 95: 1168.91 cm**-1 96: 1210.60 cm**-1 97: 1227.99 cm**-1 98: 1234.73 cm**-1 99: 1245.18 cm**-1 100: 1273.45 cm**-1 101: 1290.67 cm**-1 102: 1291.52 cm**-1 103: 1299.73 cm**-1 104: 1302.05 cm**-1 105: 1320.28 cm**-1 106: 1324.68 cm**-1 107: 1338.05 cm**-1 108: 1343.50 cm**-1 109: 1356.86 cm**-1 110: 1376.31 cm**-1 111: 1379.53 cm**-1 112: 1384.93 cm**-1 113: 1395.51 cm**-1 114: 1415.26 cm**-1 115: 1436.78 cm**-1 116: 1465.05 cm**-1 117: 1469.67 cm**-1 118: 1471.30 cm**-1 119: 1474.83 cm**-1 120: 1496.74 cm**-1 121: 1507.63 cm**-1 122: 1508.61 cm**-1 123: 1511.13 cm**-1 124: 1638.37 cm**-1 125: 1639.04 cm**-1 126: 1640.11 cm**-1 127: 1642.78 cm**-1 128: 1665.03 cm**-1 129: 1667.33 cm**-1 130: 1668.11 cm**-1 131: 1669.03 cm**-1 132: 3039.25 cm**-1 133: 3039.94 cm**-1 134: 3052.40 cm**-1 135: 3091.24 cm**-1 136: 3092.92 cm**-1 137: 3193.84 cm**-1 138: 3194.36 cm**-1 139: 3198.33 cm**-1 140: 3198.72 cm**-1 141: 3199.96 cm**-1 142: 3200.73 cm**-1 143: 3203.94 cm**-1 144: 3204.97 cm**-1 145: 3207.99 cm**-1 146: 3208.51 cm**-1 147: 3216.41 cm**-1 148: 3217.05 cm**-1 149: 3222.23 cm**-1 150: 3222.32 cm**-1 151: 3226.49 cm**-1 152: 3227.39 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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-0.717211) 14: 110.60 6.291933 ( 1.775355 -1.770118 0.082037) 15: 116.96 1.458606 ( -0.023415 0.286739 1.172961) 16: 123.23 24.127360 ( 2.332033 -4.322659 -0.060022) 17: 125.99 30.197430 ( -4.695726 -2.814391 -0.476225) 18: 170.75 6.042889 ( -1.747679 1.728602 0.021008) 19: 189.46 1.325508 ( -0.821985 -0.800925 -0.091474) 20: 200.97 17.691079 ( 2.830956 2.941545 1.011967) 21: 208.59 3.216209 ( 1.537908 -0.921632 0.040545) 22: 216.04 0.329731 ( 0.512172 0.146649 0.214256) 23: 221.25 57.429513 ( -5.225396 5.488584 0.013962) 24: 233.48 97.421638 ( -7.014674 -6.935400 -0.340889) 25: 244.96 43.878640 ( -4.781622 4.583257 -0.092130) 26: 261.48 0.123127 ( -0.189536 0.292587 0.039944) 27: 279.35 1.509511 ( 0.920264 0.797224 0.164492) 28: 298.87 7.584000 ( -0.799390 -0.729680 2.532300) 29: 322.71 0.448563 ( 0.433125 -0.509649 -0.034978) 30: 365.52 5.243866 ( 1.630683 1.607464 0.028236) 31: 417.69 19.453412 ( -0.864864 -0.817578 -4.246998) 32: 420.23 1.515329 ( 0.961442 -0.763944 -0.085714) 33: 425.75 23.625374 ( -3.356656 3.515318 -0.027877) 34: 430.34 26.638712 ( 3.495560 3.373651 1.743057) 35: 438.03 0.760491 ( -0.408002 -0.378666 -0.671295) 36: 453.08 0.727913 ( 0.593310 -0.612957 -0.013406) 37: 475.23 8.392562 ( -0.869187 -0.743577 -2.661610) 38: 491.17 0.469938 ( -0.479837 0.488299 0.035477) 39: 499.91 3.386651 ( 0.521413 0.425265 -1.712872) 40: 512.20 19.212201 ( 3.019453 -3.177199 0.022493) 41: 580.60 29.856121 ( 3.901349 3.697278 0.982716) 42: 624.35 0.135817 ( -0.322042 0.178869 -0.010588) 43: 633.89 5.623307 ( -1.590342 1.758914 0.018394) 44: 641.35 4.851610 ( -1.565953 -1.547002 -0.078657) 45: 646.35 10.884633 ( 2.925934 -1.522215 -0.080042) 46: 646.74 10.965573 ( -1.578427 -2.901948 0.229863) 47: 660.83 4.330592 ( 1.410452 -1.524809 -0.127179) 48: 662.92 17.152240 ( 0.661658 0.438281 4.064770) 49: 700.49 7.677444 ( 1.965584 1.952318 0.048757) 50: 749.22 11.301895 ( 2.684005 1.851356 -0.818837) 51: 757.80 37.680933 ( 4.012861 -4.644962 0.047030) 52: 768.04 7.545347 ( -1.873603 2.008690 -0.011242) 53: 769.96 54.438103 ( 6.304466 -3.753539 0.776373) 54: 770.67 62.793005 ( 3.826527 6.250334 3.013972) 55: 772.18 1.123340 ( -0.570263 0.464693 -0.763021) 56: 789.20 14.575067 ( -2.601224 2.791640 -0.124289) 57: 798.88 220.089770 ( -0.164946 -0.248827 -14.832419) 58: 817.28 3.531294 ( 1.268331 1.146392 0.780010) 59: 838.03 3.112242 ( -1.088668 1.387721 0.035710) 60: 849.49 36.041691 ( -4.235102 -3.962699 -1.550039) 61: 885.72 5.832126 ( 0.049413 -0.040311 -2.414137) 62: 898.08 0.220233 ( -0.245020 0.400205 0.005900) 63: 905.92 8.800080 ( 1.966192 1.692702 1.438376) 64: 908.61 0.234182 ( -0.104424 0.429400 0.197213) 65: 921.01 9.869295 ( -1.058260 -0.777795 2.853842) 66: 921.92 1.190755 ( -0.558189 0.876084 -0.334152) 67: 940.21 57.779092 ( -3.713855 -3.533508 -5.612548) 68: 959.29 13.617776 ( -2.754783 2.455175 0.032609) 69: 971.88 57.971241 ( -4.762236 -4.635253 3.715747) 70: 997.16 0.877217 ( 0.642340 -0.681022 -0.028712) 71: 999.02 1.340397 ( -0.205392 -0.179797 -1.125115) 72: 1002.20 2.430062 ( 1.411691 -0.657887 0.066149) 73: 1003.14 13.300738 ( -2.484865 -2.658368 0.243443) 74: 1022.34 9.985577 ( 2.264498 -2.203898 -0.021464) 75: 1026.88 65.132027 ( 6.170883 5.176860 -0.502354) 76: 1027.61 41.722583 ( 4.062218 -5.020702 0.116277) 77: 1030.54 15.571064 ( -2.110673 -2.361073 -2.354030) 78: 1035.99 0.375631 ( -0.563356 -0.002874 -0.241357) 79: 1036.64 0.609713 ( 0.318898 0.612099 0.365174) 80: 1037.41 0.096646 ( -0.233066 -0.000066 -0.205733) 81: 1037.78 0.304436 ( 0.234039 0.299715 0.399791) 82: 1072.33 13.187523 ( -2.859299 -2.225678 0.241434) 83: 1072.66 13.556013 ( -2.394254 2.796661 -0.047433) 84: 1073.48 2.441444 ( -0.851102 1.309985 -0.031784) 85: 1073.90 6.103022 ( -1.638776 -1.716837 0.685497) 86: 1106.78 0.626785 ( -0.591924 0.524577 0.035060) 87: 1109.80 31.224897 ( 3.990804 3.848152 0.700076) 88: 1110.41 9.381162 ( -2.249955 2.078044 0.024466) 89: 1113.11 6.475276 ( 0.519109 0.555370 -2.428449) 90: 1140.14 15.935377 ( -1.331019 -1.095530 -3.600497) 91: 1140.54 0.948021 ( 0.581543 -0.381634 0.681311) 92: 1140.75 1.272567 ( 0.451753 -1.032107 -0.056924) 93: 1140.90 7.731788 ( 0.302592 -0.143520 -2.760367) 94: 1144.29 10.859164 ( 2.275039 2.223506 0.859874) 95: 1168.91 44.018789 ( 4.570841 -4.805818 0.174116) 96: 1210.60 1.351679 ( -0.819495 0.823583 0.042627) 97: 1227.99 2.406255 ( 0.287827 0.270557 1.500070) 98: 1234.73 1.212605 ( -0.740226 0.813410 0.055082) 99: 1245.18 9.368721 ( -1.317703 -1.165902 2.504606) 100: 1273.45 7.057663 ( -1.818116 1.935562 0.075616) 101: 1290.67 60.566929 ( 7.748878 -0.578210 0.433002) 102: 1291.52 64.049089 ( 1.484393 7.845128 0.547395) 103: 1299.73 11.848311 ( -0.708259 -0.703577 -3.294186) 104: 1302.05 0.923490 ( -0.408306 0.869162 -0.036530) 105: 1320.28 5.803656 ( -1.730172 -1.634756 -0.371126) 106: 1324.68 0.314038 ( 0.110961 0.535675 0.121565) 107: 1338.05 32.495045 ( -3.738170 -4.254045 0.651329) 108: 1343.50 19.180319 ( -3.432586 2.715735 0.149842) 109: 1356.86 11.919469 ( -1.905248 -1.808682 2.240127) 110: 1376.31 6.365597 ( 1.854351 1.686629 -0.286815) 111: 1379.53 0.951091 ( 0.747485 -0.617591 0.104588) 112: 1384.93 13.980258 ( -2.585403 2.692673 0.213217) 113: 1395.51 9.203823 ( -1.254071 -1.022892 -2.566090) 114: 1415.26 0.395039 ( -0.119286 -0.333493 0.519222) 115: 1436.78 151.991683 ( 3.447310 3.437664 -11.326526) 116: 1465.05 1.103954 ( 0.687429 -0.794223 0.024588) 117: 1469.67 2.067467 ( 1.028066 0.693225 -0.728002) 118: 1471.30 30.303016 ( 3.757461 -4.022484 0.064227) 119: 1474.83 40.135899 ( 0.665877 0.555994 -6.275618) 120: 1496.74 65.167604 ( 5.545122 -5.866575 0.050255) 121: 1507.63 0.462660 ( 0.473505 -0.485989 0.047627) 122: 1508.61 5.667591 ( 1.385628 1.399503 1.337541) 123: 1511.13 114.923232 ( -2.544042 -2.528918 10.102260) 124: 1638.37 11.118668 ( -2.303006 2.407844 0.130832) 125: 1639.04 8.492031 ( -1.973518 2.139073 -0.147039) 126: 1640.11 22.029116 ( 0.056270 -0.079392 -4.692510) 127: 1642.78 37.473375 ( -0.595916 -0.609596 6.061902) 128: 1665.03 68.293321 ( -5.540122 6.131907 0.008966) 129: 1667.33 71.117940 ( 5.409254 -6.468716 0.116708) 130: 1668.11 160.421643 ( 9.427903 8.417962 -0.821109) 131: 1669.03 17.860009 ( 2.575413 2.153727 -2.566850) 132: 3039.25 26.730333 ( -0.583438 -3.624430 -3.640527) 133: 3039.94 22.292743 ( -3.691002 0.463765 -2.907606) 134: 3052.40 46.745469 ( 2.807903 2.711626 -5.613220) 135: 3091.24 1.771441 ( -0.213178 -0.149353 -1.305255) 136: 3092.92 13.364459 ( 0.400690 0.331624 3.618554) 137: 3193.84 4.005624 ( -0.126961 -1.938069 0.483109) 138: 3194.36 3.893083 ( 1.880570 0.282264 -0.526181) 139: 3198.33 4.427897 ( -2.009088 0.611683 -0.131555) 140: 3198.72 3.293948 ( -0.019052 1.809000 0.145272) 141: 3199.96 2.687143 ( 0.396032 -1.587438 0.101707) 142: 3200.73 3.467638 ( 1.727544 0.683243 -0.128089) 143: 3203.94 2.967602 ( 1.169677 -0.871276 0.916698) 144: 3204.97 2.674463 ( -0.611102 1.161936 0.975152) 145: 3207.99 2.459020 ( -0.069855 0.544813 1.468782) 146: 3208.51 2.431517 ( 0.399071 -0.062957 1.506086) 147: 3216.41 0.170010 ( -0.015196 -0.190894 0.365156) 148: 3217.05 1.139487 ( 0.273845 0.071508 -1.029263) 149: 3222.23 2.034651 ( 1.173918 -0.798769 -0.136147) 150: 3222.32 3.221705 ( 0.971085 1.308661 -0.752400) 151: 3226.49 1.581829 ( -0.344135 1.123839 0.447645) 152: 3227.39 0.956202 ( -0.857803 0.267831 -0.385543) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 147 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 439.31 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. 12.34 E(vib) ... 0.58 freq. 18.90 E(vib) ... 0.57 freq. 51.91 E(vib) ... 0.52 freq. 61.25 E(vib) ... 0.51 freq. 63.92 E(vib) ... 0.51 freq. 86.42 E(vib) ... 0.48 freq. 90.47 E(vib) ... 0.47 freq. 104.72 E(vib) ... 0.46 freq. 110.60 E(vib) ... 0.45 freq. 116.96 E(vib) ... 0.44 freq. 123.23 E(vib) ... 0.43 freq. 125.99 E(vib) ... 0.43 freq. 170.75 E(vib) ... 0.38 freq. 189.46 E(vib) ... 0.36 freq. 200.97 E(vib) ... 0.35 freq. 208.59 E(vib) ... 0.34 freq. 216.04 E(vib) ... 0.34 freq. 221.25 E(vib) ... 0.33 freq. 233.48 E(vib) ... 0.32 freq. 244.96 E(vib) ... 0.31 freq. 261.48 E(vib) ... 0.30 freq. 279.35 E(vib) ... 0.28 freq. 298.87 E(vib) ... 0.26 freq. 322.71 E(vib) ... 0.25 freq. 365.52 E(vib) ... 0.22 freq. 417.69 E(vib) ... 0.18 freq. 420.23 E(vib) ... 0.18 freq. 425.75 E(vib) ... 0.18 freq. 430.34 E(vib) ... 0.18 freq. 438.03 E(vib) ... 0.17 freq. 453.08 E(vib) ... 0.16 freq. 475.23 E(vib) ... 0.15 freq. 491.17 E(vib) ... 0.14 freq. 499.91 E(vib) ... 0.14 freq. 512.20 E(vib) ... 0.14 freq. 580.60 E(vib) ... 0.11 freq. 624.35 E(vib) ... 0.09 freq. 633.89 E(vib) ... 0.09 freq. 641.35 E(vib) ... 0.09 freq. 646.35 E(vib) ... 0.09 freq. 646.74 E(vib) ... 0.09 freq. 660.83 E(vib) ... 0.08 freq. 662.92 E(vib) ... 0.08 freq. 700.49 E(vib) ... 0.07 freq. 749.22 E(vib) ... 0.06 freq. 757.80 E(vib) ... 0.06 freq. 768.04 E(vib) ... 0.06 freq. 769.96 E(vib) ... 0.05 freq. 770.67 E(vib) ... 0.05 freq. 772.18 E(vib) ... 0.05 freq. 789.20 E(vib) ... 0.05 freq. 798.88 E(vib) ... 0.05 freq. 817.28 E(vib) ... 0.05 freq. 838.03 E(vib) ... 0.04 freq. 849.49 E(vib) ... 0.04 freq. 885.72 E(vib) ... 0.04 freq. 898.08 E(vib) ... 0.03 freq. 905.92 E(vib) ... 0.03 freq. 908.61 E(vib) ... 0.03 freq. 921.01 E(vib) ... 0.03 freq. 921.92 E(vib) ... 0.03 freq. 940.21 E(vib) ... 0.03 freq. 959.29 E(vib) ... 0.03 freq. 971.88 E(vib) ... 0.03 freq. 997.16 E(vib) ... 0.02 freq. 999.02 E(vib) ... 0.02 freq. 1002.20 E(vib) ... 0.02 freq. 1003.14 E(vib) ... 0.02 freq. 1022.34 E(vib) ... 0.02 freq. 1026.88 E(vib) ... 0.02 freq. 1027.61 E(vib) ... 0.02 freq. 1030.54 E(vib) ... 0.02 freq. 1035.99 E(vib) ... 0.02 freq. 1036.64 E(vib) ... 0.02 freq. 1037.41 E(vib) ... 0.02 freq. 1037.78 E(vib) ... 0.02 freq. 1072.33 E(vib) ... 0.02 freq. 1072.66 E(vib) ... 0.02 freq. 1073.48 E(vib) ... 0.02 freq. 1073.90 E(vib) ... 0.02 freq. 1106.78 E(vib) ... 0.02 freq. 1109.80 E(vib) ... 0.02 freq. 1110.41 E(vib) ... 0.02 freq. 1113.11 E(vib) ... 0.01 freq. 1140.14 E(vib) ... 0.01 freq. 1140.54 E(vib) ... 0.01 freq. 1140.75 E(vib) ... 0.01 freq. 1140.90 E(vib) ... 0.01 freq. 1144.29 E(vib) ... 0.01 freq. 1168.91 E(vib) ... 0.01 freq. 1210.60 E(vib) ... 0.01 freq. 1227.99 E(vib) ... 0.01 freq. 1234.73 E(vib) ... 0.01 freq. 1245.18 E(vib) ... 0.01 freq. 1273.45 E(vib) ... 0.01 freq. 1290.67 E(vib) ... 0.01 freq. 1291.52 E(vib) ... 0.01 freq. 1299.73 E(vib) ... 0.01 freq. 1302.05 E(vib) ... 0.01 freq. 1320.28 E(vib) ... 0.01 freq. 1324.68 E(vib) ... 0.01 freq. 1338.05 E(vib) ... 0.01 freq. 1343.50 E(vib) ... 0.01 freq. 1356.86 E(vib) ... 0.01 freq. 1376.31 E(vib) ... 0.01 freq. 1379.53 E(vib) ... 0.01 freq. 1384.93 E(vib) ... 0.00 freq. 1395.51 E(vib) ... 0.00 freq. 1415.26 E(vib) ... 0.00 freq. 1436.78 E(vib) ... 0.00 freq. 1465.05 E(vib) ... 0.00 freq. 1469.67 E(vib) ... 0.00 freq. 1471.30 E(vib) ... 0.00 freq. 1474.83 E(vib) ... 0.00 freq. 1496.74 E(vib) ... 0.00 freq. 1507.63 E(vib) ... 0.00 freq. 1508.61 E(vib) ... 0.00 freq. 1511.13 E(vib) ... 0.00 freq. 1638.37 E(vib) ... 0.00 freq. 1639.04 E(vib) ... 0.00 freq. 1640.11 E(vib) ... 0.00 freq. 1642.78 E(vib) ... 0.00 freq. 1665.03 E(vib) ... 0.00 freq. 1667.33 E(vib) ... 0.00 freq. 1668.11 E(vib) ... 0.00 freq. 1669.03 E(vib) ... 0.00 freq. 3039.25 E(vib) ... 0.00 freq. 3039.94 E(vib) ... 0.00 freq. 3052.40 E(vib) ... 0.00 freq. 3091.24 E(vib) ... 0.00 freq. 3092.92 E(vib) ... 0.00 freq. 3193.84 E(vib) ... 0.00 freq. 3194.36 E(vib) ... 0.00 freq. 3198.33 E(vib) ... 0.00 freq. 3198.72 E(vib) ... 0.00 freq. 3199.96 E(vib) ... 0.00 freq. 3200.73 E(vib) ... 0.00 freq. 3203.94 E(vib) ... 0.00 freq. 3204.97 E(vib) ... 0.00 freq. 3207.99 E(vib) ... 0.00 freq. 3208.51 E(vib) ... 0.00 freq. 3216.41 E(vib) ... 0.00 freq. 3217.05 E(vib) ... 0.00 freq. 3222.23 E(vib) ... 0.00 freq. 3222.32 E(vib) ... 0.00 freq. 3226.49 E(vib) ... 0.00 freq. 3227.39 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 ... -2498.52638699 Eh Zero point energy ... 0.40469539 Eh 253.95 kcal/mol Thermal vibrational correction ... 0.02193787 Eh 13.77 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 -2498.09692118 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02477041 Eh 15.54 kcal/mol Non-thermal (ZPE) correction 0.40469539 Eh 253.95 kcal/mol ----------------------------------------------------------------------- Total correction 0.42946580 Eh 269.49 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2498.09692118 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2498.09597697 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: 0.006733 0.005863 0.004114 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00169175 Eh 1.06 kcal/mol Vibrational entropy ... 0.03908000 Eh 24.52 kcal/mol Rotational entropy ... 0.01689112 Eh 10.60 kcal/mol Translational entropy ... 0.02096736 Eh 13.16 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07863022 Eh 49.34 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2498.09597697 Eh Total entropy correction ... -0.07863022 Eh -49.34 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2498.17460720 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.35177979 Eh 220.74 kcal/mol Timings for individual modules: Sum of individual times ... 4538.766 sec (= 75.646 min) GTO integral calculation ... 2.184 sec (= 0.036 min) 0.0 % SCF iterations ... 289.451 sec (= 4.824 min) 6.4 % Analytical frequency calculation... 4247.130 sec (= 70.786 min) 93.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 15 minutes 43 seconds 257 msec