***************** * 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 = 025_Freq_O-.inp | 1> #Calculationg Frequencies for [FeIV(O)(BP2)]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 -0.23172800596638 0.13468268636814 0.33390341856435 newGTO "def2-TZVPP" end | 13> O -0.41057834804071 0.16542110869433 2.03851942485513 newGTO "def2-TZVP" end | 14> N 1.94982210566088 0.06553693396741 -0.26574933119441 newGTO "def2-TZVP" end | 15> N 0.37538425360123 2.22893083444863 0.17586103078215 newGTO "def2-TZVP" end | 16> N -2.27384645866664 -0.16294659442342 -0.25119240631496 newGTO "def2-TZVP" end | 17> N 0.29941019573375 -2.01267441801879 0.21471733621993 newGTO "def2-TZVP" end | 18> N -0.2760619401553 0.27832286631104 -2.1913536510292 newGTO "def2-TZVP" end | 19> C 2.30265564352574 1.31657935728564 -0.95616678214739 | 20> C 1.95048974246317 1.34002469429127 -2.46854620238112 | 21> C 2.42574328447467 0.05905471343069 -3.11593355869025 | 22> C 1.75076505722005 -1.14609337867988 -2.48759910142243 | 23> O 3.17877412101571 0.00755189098296 -4.05341913256881 | 24> C 2.64530180623558 2.50957312915064 -3.16555114949704 | 25> C 0.44933273975698 1.40595491196335 -2.76661279130692 | 26> C 2.32258512026818 -2.38138371083043 -3.18780575719536 | 27> C 0.23962863495652 -0.98357454589511 -2.71952441816388 | 28> O 1.52188490485849 -2.84834841358473 -4.12409447582631 | 29> C 1.98616489885938 -3.96541044575035 -4.87320133868429 | 30> H 2.25270686099628 -4.79396232236068 -4.19822471522334 | 31> H 2.86775518569791 -3.68020421989128 -5.46960413282799 | 32> H 1.15546655695669 -4.25401936397259 -5.53082816676607 | 33> O 3.4047658387182 -2.84173033846327 -2.92422427664132 | 34> O 3.91685131232823 2.59286003127723 -2.82199316254244 | 35> C 4.70427790881459 3.58221756760887 -3.47151303330539 | 36> H 4.7605121943752 3.36866245323497 -4.55114415453509 | 37> H 5.70064978891418 3.51999696517807 -3.01501646113035 | 38> H 4.27000476076149 4.58271750033941 -3.31608446908369 | 39> O 2.09992476681932 3.24088556591689 -3.95138585399855 | 40> C 1.61922254639199 2.46432097441666 -0.25195911821286 | 41> C -1.69152597593463 0.41946980520511 -2.52552905526819 | 42> C 1.5146605487744 -2.30324122519243 -0.25784219253474 | 43> C -0.31528661460161 3.20213382117046 0.7664165519756 | 44> C 0.20468759649026 4.47642153422721 0.94739048478514 | 45> C 1.50328933473245 4.72841757258121 0.51953533255601 | 46> C 2.22417556841226 3.70546097923622 -0.08782948303898 | 47> H 3.25115219084416 3.86426343794765 -0.42242993048876 | 48> H 1.95903260719376 5.71152536679178 0.66602191093402 | 49> H -1.31846803374926 2.94286262718359 1.11292205625976 | 50> C 2.09787816069766 -3.55118017793963 -0.06686609622235 | 51> C 1.38685206196839 -4.52116655481256 0.63144709949034 | 52> C 0.11967396511081 -4.21253455348053 1.11279890609824 | 53> C -0.38184593289559 -2.93829600108217 0.88644916868404 | 54> H -1.36121638602478 -2.64246131758441 1.26687049633683 | 55> H 1.82687052767363 -5.50626039775917 0.80891180565141 | 56> H -0.47318779455038 -4.94087655293799 1.67051107665465 | 57> H 3.09745943787684 -3.75176573814825 -0.45537481180861 | 58> H -0.39812171614438 5.24869578881959 1.42989472045622 | 59> H 0.31759918191882 1.43939474192794 -3.86435386006303 | 60> H 0.03729806103593 2.34010997170138 -2.36424269638208 | 61> H 3.39299298327287 1.46102572596533 -0.89908844823423 | 62> H -0.30477826277267 -1.81946046828836 -2.25882556081365 | 63> H 0.0582345444276 -1.03521345705759 -3.80801292549797 | 64> C 2.20087549997124 -1.18481571329575 -1.00026847342949 | 65> H 3.28334346428715 -1.39090574297883 -1.02849710617656 | 66> C 2.69425387220633 0.02241781837491 1.00357901316132 | 67> H 2.47757429584154 0.92836933337807 1.58456708410555 | 68> H 3.78203446754596 -0.04373812463872 0.81270427392207 | 69> H 2.37153838162641 -0.84169801644662 1.59880238597529 | 70> C -2.62888541077202 -0.20305782507223 -1.53943923741121 | 71> H -1.90177503237981 0.04514325779593 -3.54397021291326 | 72> H -1.92542347005593 1.49694622682864 -2.53499576505159 | 73> C -3.87273985025884 -0.6883313142901 -1.93326643162691 | 74> C -4.7763459486084 -1.10272803065429 -0.96281833563903 | 75> C -4.41118703482296 -1.01817272591969 0.37718868318777 | 76> C -3.14349560285095 -0.55129671697755 0.68718623635521 | 77> H -4.12838061621226 -0.72989428460665 -2.99498165097129 | 78> H -5.75786937502224 -1.48803603026506 -1.25227088958203 | 79> H -5.09215185536069 -1.32025946206511 1.17540340515927 | 80> H -2.78387514324043 -0.47588678233115 1.71632823865738 | 81> * | 82> | 83> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.231728 0.134683 0.333903 O -0.410578 0.165421 2.038519 N 1.949822 0.065537 -0.265749 N 0.375384 2.228931 0.175861 N -2.273846 -0.162947 -0.251192 N 0.299410 -2.012674 0.214717 N -0.276062 0.278323 -2.191354 C 2.302656 1.316579 -0.956167 C 1.950490 1.340025 -2.468546 C 2.425743 0.059055 -3.115934 C 1.750765 -1.146093 -2.487599 O 3.178774 0.007552 -4.053419 C 2.645302 2.509573 -3.165551 C 0.449333 1.405955 -2.766613 C 2.322585 -2.381384 -3.187806 C 0.239629 -0.983575 -2.719524 O 1.521885 -2.848348 -4.124094 C 1.986165 -3.965410 -4.873201 H 2.252707 -4.793962 -4.198225 H 2.867755 -3.680204 -5.469604 H 1.155467 -4.254019 -5.530828 O 3.404766 -2.841730 -2.924224 O 3.916851 2.592860 -2.821993 C 4.704278 3.582218 -3.471513 H 4.760512 3.368662 -4.551144 H 5.700650 3.519997 -3.015016 H 4.270005 4.582718 -3.316084 O 2.099925 3.240886 -3.951386 C 1.619223 2.464321 -0.251959 C -1.691526 0.419470 -2.525529 C 1.514661 -2.303241 -0.257842 C -0.315287 3.202134 0.766417 C 0.204688 4.476422 0.947390 C 1.503289 4.728418 0.519535 C 2.224176 3.705461 -0.087829 H 3.251152 3.864263 -0.422430 H 1.959033 5.711525 0.666022 H -1.318468 2.942863 1.112922 C 2.097878 -3.551180 -0.066866 C 1.386852 -4.521167 0.631447 C 0.119674 -4.212535 1.112799 C -0.381846 -2.938296 0.886449 H -1.361216 -2.642461 1.266870 H 1.826871 -5.506260 0.808912 H -0.473188 -4.940877 1.670511 H 3.097459 -3.751766 -0.455375 H -0.398122 5.248696 1.429895 H 0.317599 1.439395 -3.864354 H 0.037298 2.340110 -2.364243 H 3.392993 1.461026 -0.899088 H -0.304778 -1.819460 -2.258826 H 0.058235 -1.035213 -3.808013 C 2.200875 -1.184816 -1.000268 H 3.283343 -1.390906 -1.028497 C 2.694254 0.022418 1.003579 H 2.477574 0.928369 1.584567 H 3.782034 -0.043738 0.812704 H 2.371538 -0.841698 1.598802 C -2.628885 -0.203058 -1.539439 H -1.901775 0.045143 -3.543970 H -1.925423 1.496946 -2.534996 C -3.872740 -0.688331 -1.933266 C -4.776346 -1.102728 -0.962818 C -4.411187 -1.018173 0.377189 C -3.143496 -0.551297 0.687186 H -4.128381 -0.729894 -2.994982 H -5.757869 -1.488036 -1.252271 H -5.092152 -1.320259 1.175403 H -2.783875 -0.475887 1.716328 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.437902 0.254513 0.630986 1 O 8.0000 0 15.999 -0.775881 0.312601 3.852243 2 N 7.0000 0 14.007 3.684630 0.123847 -0.502193 3 N 7.0000 0 14.007 0.709373 4.212069 0.332329 4 N 7.0000 0 14.007 -4.296947 -0.307924 -0.474685 5 N 7.0000 0 14.007 0.565803 -3.803403 0.405757 6 N 7.0000 0 14.007 -0.521681 0.525954 -4.141058 7 C 6.0000 0 12.011 4.351389 2.487974 -1.806893 8 C 6.0000 0 12.011 3.685891 2.532280 -4.664876 9 C 6.0000 0 12.011 4.583990 0.111597 -5.888261 10 C 6.0000 0 12.011 3.308466 -2.165803 -4.700881 11 O 8.0000 0 15.999 6.007013 0.014271 -7.659852 12 C 6.0000 0 12.011 4.998896 4.742406 -5.982025 13 C 6.0000 0 12.011 0.849116 2.656870 -5.228140 14 C 6.0000 0 12.011 4.389050 -4.500163 -6.024080 15 C 6.0000 0 12.011 0.452832 -1.858687 -5.139156 16 O 8.0000 0 15.999 2.875946 -5.382598 -7.793409 17 C 6.0000 0 12.011 3.753308 -7.493540 -9.209016 18 H 1.0000 0 1.008 4.256999 -9.059276 -7.933495 19 H 1.0000 0 1.008 5.419272 -6.954578 -10.336054 20 H 1.0000 0 1.008 2.183515 -8.038932 -10.451751 21 O 8.0000 0 15.999 6.434075 -5.370092 -5.525983 22 O 8.0000 0 15.999 7.401776 4.899795 -5.332794 23 C 6.0000 0 12.011 8.889797 6.769410 -6.560209 24 H 1.0000 0 1.008 8.996064 6.365849 -8.600416 25 H 1.0000 0 1.008 10.772667 6.651830 -5.697555 26 H 1.0000 0 1.008 8.069140 8.660081 -6.266491 27 O 8.0000 0 15.999 3.968283 6.124386 -7.467037 28 C 6.0000 0 12.011 3.059887 4.656892 -0.476134 29 C 6.0000 0 12.011 -3.196521 0.792683 -4.772558 30 C 6.0000 0 12.011 2.862294 -4.352495 -0.487251 31 C 6.0000 0 12.011 -0.595805 6.051156 1.448317 32 C 6.0000 0 12.011 0.386804 8.459211 1.790309 33 C 6.0000 0 12.011 2.840805 8.935414 0.981779 34 C 6.0000 0 12.011 4.203083 7.002306 -0.165974 35 H 1.0000 0 1.008 6.143787 7.302400 -0.798277 36 H 1.0000 0 1.008 3.702035 10.793219 1.258599 37 H 1.0000 0 1.008 -2.491544 5.561204 2.103118 38 C 6.0000 0 12.011 3.964415 -6.710758 -0.126359 39 C 6.0000 0 12.011 2.620771 -8.543767 1.193262 40 C 6.0000 0 12.011 0.226151 -7.960537 2.102885 41 C 6.0000 0 12.011 -0.721584 -5.552575 1.675146 42 H 1.0000 0 1.008 -2.572326 -4.993528 2.394038 43 H 1.0000 0 1.008 3.452285 -10.405324 1.528622 44 H 1.0000 0 1.008 -0.894195 -9.336904 3.156808 45 H 1.0000 0 1.008 5.853350 -7.089810 -0.860534 46 H 1.0000 0 1.008 -0.752341 9.918598 2.702109 47 H 1.0000 0 1.008 0.600175 2.720062 -7.302570 48 H 1.0000 0 1.008 0.070483 4.422167 -4.467771 49 H 1.0000 0 1.008 6.411828 2.760938 -1.699031 50 H 1.0000 0 1.008 -0.575947 -3.438282 -4.268562 51 H 1.0000 0 1.008 0.110047 -1.956270 -7.196102 52 C 6.0000 0 12.011 4.159052 -2.238977 -1.890233 53 H 1.0000 0 1.008 6.204620 -2.628431 -1.943578 54 C 6.0000 0 12.011 5.091402 0.042364 1.896489 55 H 1.0000 0 1.008 4.681937 1.754364 2.994398 56 H 1.0000 0 1.008 7.147009 -0.082653 1.535789 57 H 1.0000 0 1.008 4.481558 -1.590579 3.021299 58 C 6.0000 0 12.011 -4.967873 -0.383724 -2.909119 59 H 1.0000 0 1.008 -3.593834 0.085308 -6.697133 60 H 1.0000 0 1.008 -3.638523 2.828818 -4.790448 61 C 6.0000 0 12.011 -7.318418 -1.300758 -3.653344 62 C 6.0000 0 12.011 -9.025986 -2.083854 -1.819463 63 C 6.0000 0 12.011 -8.335935 -1.924068 0.712783 64 C 6.0000 0 12.011 -5.940346 -1.041800 1.298594 65 H 1.0000 0 1.008 -7.801509 -1.379300 -5.659695 66 H 1.0000 0 1.008 -10.880796 -2.811981 -2.366449 67 H 1.0000 0 1.008 -9.622772 -2.494929 2.221191 68 H 1.0000 0 1.008 -5.260762 -0.899296 3.243390 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.714248530514 0.00000000 0.00000000 N 1 2 0 2.263520586367 111.37884104 0.00000000 N 1 2 3 2.186192580216 94.80018980 284.16200292 N 1 2 3 2.145033353572 100.04356970 170.60402547 N 1 2 3 2.215277780616 95.50287023 74.99442877 N 1 2 3 2.529727508359 171.80034783 210.03181268 C 3 1 2 1.471827064218 109.22928046 246.10370541 C 8 3 1 1.553017068948 114.53730029 276.53779216 C 9 8 3 1.511906217386 109.44592026 312.74327463 C 10 9 8 1.517491918059 110.83935789 60.58741608 O 10 9 8 1.203572674471 124.50333334 236.62981620 C 9 8 3 1.528536306978 110.64256288 193.76614288 C 7 1 2 1.458997789752 115.38880321 92.53837444 C 11 10 9 1.530754634158 106.57812354 181.29004332 C 7 1 2 1.461946034383 107.78510559 216.47557415 O 15 11 10 1.317502726074 112.58583121 260.37461203 C 17 15 11 1.422864922794 117.00673251 177.52858927 H 18 17 15 1.101424655632 110.29821570 55.48515785 H 18 17 15 1.101925731608 110.04786527 294.64341329 H 18 17 15 1.098101947877 105.94966674 175.24997567 O 15 11 10 1.205200946668 122.93064330 78.48393320 O 13 9 8 1.319775338802 111.56358337 46.36184649 C 23 13 9 1.421529121076 117.30112311 175.70628673 H 24 23 13 1.101985226614 109.94022275 296.63788805 H 24 23 13 1.097732866971 105.86203599 177.27950563 H 24 23 13 1.101703826393 110.44059489 57.61895292 O 13 9 8 1.204072330921 123.80962906 224.84582939 C 4 1 2 1.336253081004 116.76873709 114.90266659 C 7 1 2 1.461209805518 104.52219006 333.51491875 C 6 1 2 1.335879859199 116.61441085 242.74018126 C 4 1 2 1.331505210339 121.60453822 310.58215523 C 32 4 1 1.388140454062 122.30853051 164.56803543 C 33 32 4 1.390297992950 118.43386800 358.60250202 C 29 4 1 1.390444248274 121.63040782 195.88574453 H 35 29 4 1.091721880035 120.19464716 178.36603895 H 34 33 32 1.093462931734 120.73269598 181.53437177 H 32 4 1 1.092547745526 116.32746741 345.09561760 C 31 6 1 1.390671162426 121.87823502 163.10459435 C 39 31 6 1.390709532469 118.71352054 0.31335407 C 40 39 31 1.390213509906 119.01488988 0.07013123 C 6 1 2 1.331205800233 121.61159600 45.61363298 H 42 6 1 1.091515016368 116.52524820 16.47702202 H 40 39 31 1.093398304144 120.27401574 180.88872391 H 41 40 39 1.092249971128 121.56791175 180.29457544 H 39 31 6 1.091025352014 120.02037916 180.75948092 H 33 32 4 1.092060863297 120.00035153 179.52234901 H 14 7 1 1.106122690538 110.82096986 184.27670408 H 14 7 1 1.097415119903 109.06634431 301.89517147 H 8 3 1 1.101343817377 108.93520132 158.25217397 H 16 7 1 1.098784593410 109.29254604 51.94726236 H 16 7 1 1.104707030766 109.77957906 169.29525547 C 3 1 2 1.471709183101 108.81913076 117.84778090 H 53 3 1 1.102273491386 109.82505793 197.42891583 C 3 1 2 1.472152287964 105.06038000 1.68593067 H 55 3 1 1.097836656762 109.40994342 299.03093298 H 55 3 1 1.106379861744 110.49792127 178.32875034 H 55 3 1 1.097785191827 109.99294515 57.18636760 C 5 1 2 1.336877506044 121.32152386 177.51406646 H 30 7 1 1.105236364502 111.24131866 205.68994049 H 30 7 1 1.102611942392 107.56855442 89.50861746 C 59 5 1 1.392035949562 121.35813219 165.33020091 C 62 59 5 1.389243724663 119.17966051 1.88236395 C 63 62 59 1.391441498009 118.94057891 0.10352415 C 5 1 2 1.337034004312 117.91028524 345.43554563 H 62 59 5 1.092848977996 119.81052860 181.32957441 H 63 62 59 1.093450169028 120.26811836 180.07469443 H 64 63 62 1.091840750905 121.57137740 179.23593333 H 65 5 1 1.092770238484 115.26945136 12.69803049 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.239460248149 0.00000000 0.00000000 N 1 2 0 4.277434006727 111.37884104 0.00000000 N 1 2 3 4.131305252619 94.80018980 284.16200292 N 1 2 3 4.053525586377 100.04356970 170.60402547 N 1 2 3 4.186268315925 95.50287023 74.99442877 N 1 2 3 4.780492184245 171.80034783 210.03181268 C 3 1 2 2.781350067865 109.22928046 246.10370541 C 8 3 1 2.934776941618 114.53730029 276.53779216 C 9 8 3 2.857088691032 109.44592026 312.74327463 C 10 9 8 2.867644135571 110.83935789 60.58741608 O 10 9 8 2.274422737020 124.50333334 236.62981620 C 9 8 3 2.888515005944 110.64256288 193.76614288 C 7 1 2 2.757106252627 115.38880321 92.53837444 C 11 10 9 2.892707036790 106.57812354 181.29004332 C 7 1 2 2.762677627556 107.78510559 216.47557415 O 15 11 10 2.489719332974 112.58583121 260.37461203 C 17 15 11 2.688825029643 117.00673251 177.52858927 H 18 17 15 2.081390956292 110.29821570 55.48515785 H 18 17 15 2.082337852659 110.04786527 294.64341329 H 18 17 15 2.075111948612 105.94966674 175.24997567 O 15 11 10 2.277499725545 122.93064330 78.48393320 O 13 9 8 2.494013948639 111.56358337 46.36184649 C 23 13 9 2.686300730227 117.30112311 175.70628673 H 24 23 13 2.082450281928 109.94022275 296.63788805 H 24 23 13 2.074414486779 105.86203599 177.27950563 H 24 23 13 2.081918512577 110.44059489 57.61895292 O 13 9 8 2.275366950874 123.80962906 224.84582939 C 4 1 2 2.525152368706 116.76873709 114.90266659 C 7 1 2 2.761286356629 104.52219006 333.51491875 C 6 1 2 2.524447081707 116.61441085 242.74018126 C 4 1 2 2.516180193430 121.60453822 310.58215523 C 32 4 1 2.623205293595 122.30853051 164.56803543 C 33 32 4 2.627282451216 118.43386800 358.60250202 C 29 4 1 2.627558833723 121.63040782 195.88574453 H 35 29 4 2.063055367677 120.19464716 178.36603895 H 34 33 32 2.066345478572 120.73269598 181.53437177 H 32 4 1 2.064616027277 116.32746741 345.09561760 C 31 6 1 2.627987639328 121.87823502 163.10459435 C 39 31 6 2.628060148200 118.71352054 0.31335407 C 40 39 31 2.627122801401 119.01488988 0.07013123 C 6 1 2 2.515614390327 121.61159600 45.61363298 H 42 6 1 2.062664451997 116.52524820 16.47702202 H 40 39 31 2.066223350127 120.27401574 180.88872391 H 41 40 39 2.064053315215 121.56791175 180.29457544 H 39 31 6 2.061739120472 120.02037916 180.75948092 H 33 32 4 2.063695953206 120.00035153 179.52234901 H 14 7 1 2.090268955633 110.82096986 184.27670408 H 14 7 1 2.073814031842 109.06634431 301.89517147 H 8 3 1 2.081238194129 108.93520132 158.25217397 H 16 7 1 2.076401961716 109.29254604 51.94726236 H 16 7 1 2.087593746365 109.77957906 169.29525547 C 3 1 2 2.781127304837 108.81913076 117.84778090 H 53 3 1 2.082995023400 109.82505793 197.42891583 C 3 1 2 2.781964651677 105.06038000 1.68593067 H 55 3 1 2.074610621059 109.40994342 299.03093298 H 55 3 1 2.090754938782 110.49792127 178.32875034 H 55 3 1 2.074513366426 109.99294515 57.18636760 C 5 1 2 2.526332361022 121.32152386 177.51406646 H 30 7 1 2.088594042159 111.24131866 205.68994049 H 30 7 1 2.083634603111 107.56855442 89.50861746 C 59 5 1 2.630566713245 121.35813219 165.33020091 C 62 59 5 2.625290172881 119.17966051 1.88236395 C 63 62 59 2.629443362610 118.94057891 0.10352415 C 5 1 2 2.526628099891 117.91028524 345.43554563 H 62 59 5 2.065185274148 119.81052860 181.32957441 H 63 62 59 2.066321360553 120.26811836 180.07469443 H 64 63 62 2.063280001066 121.57137740 179.23593333 H 65 5 1 2.065036478035 115.26945136 12.69803049 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type 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 O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 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 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11O basis set group => 5 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16O basis set group => 5 Atom 17C basis set group => 4 Atom 18H basis set group => 6 Atom 19H basis set group => 6 Atom 20H basis set group => 6 Atom 21O basis set group => 5 Atom 22O basis set group => 5 Atom 23C basis set group => 4 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27O basis set group => 5 Atom 28C basis set group => 4 Atom 29C basis set group => 4 Atom 30C basis set group => 4 Atom 31C basis set group => 4 Atom 32C basis set group => 4 Atom 33C basis set group => 4 Atom 34C basis set group => 4 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38C basis set group => 4 Atom 39C basis set group => 4 Atom 40C basis set group => 4 Atom 41C basis set group => 4 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52C basis set group => 4 Atom 53H basis set group => 6 Atom 54C basis set group => 4 Atom 55H basis set group => 6 Atom 56H basis set group => 6 Atom 57H basis set group => 6 Atom 58C basis set group => 4 Atom 59H basis set group => 6 Atom 60H basis set group => 6 Atom 61C basis set group => 4 Atom 62C basis set group => 4 Atom 63C basis set group => 4 Atom 64C basis set group => 4 Atom 65H basis set group => 6 Atom 66H basis set group => 6 Atom 67H basis set group => 6 Atom 68H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type 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 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11O basis set group => 2 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16O basis set group => 2 Atom 17C basis set group => 4 Atom 18H basis set group => 5 Atom 19H basis set group => 5 Atom 20H basis set group => 5 Atom 21O basis set group => 2 Atom 22O basis set group => 2 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27O basis set group => 2 Atom 28C basis set group => 4 Atom 29C basis set group => 4 Atom 30C basis set group => 4 Atom 31C basis set group => 4 Atom 32C basis set group => 4 Atom 33C basis set group => 4 Atom 34C basis set group => 4 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 Atom 38C basis set group => 4 Atom 39C basis set group => 4 Atom 40C basis set group => 4 Atom 41C basis set group => 4 Atom 42H basis set group => 5 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52C basis set group => 4 Atom 53H basis set group => 5 Atom 54C basis set group => 4 Atom 55H basis set group => 5 Atom 56H basis set group => 5 Atom 57H basis set group => 5 Atom 58C basis set group => 4 Atom 59H basis set group => 5 Atom 60H basis set group => 5 Atom 61C basis set group => 4 Atom 62C basis set group => 4 Atom 63C basis set group => 4 Atom 64C basis set group => 4 Atom 65H basis set group => 5 Atom 66H basis set group => 5 Atom 67H basis set group => 5 Atom 68H 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 ... 671 # of primitive gaussian functions ... 1295 # of contracted shells ... 340 # of contracted basis functions ... 770 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1203 # of primitive gaussian functions ... 3301 # of contracted shells ... 753 # of contracted aux-basis functions ... 2319 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.01 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.010 sec) 42151 of 57970 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.008 sec) Storage of shell pair data ... done ( 0.009 sec) Shell pair data done in ( 0.027 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.808 sec ( 0.030 min) One electron matrix time ... 0.619 sec ( 0.010 min) = 34.2% Schwartz matrix evaluation time ... 0.610 sec ( 0.010 min) = 33.8% Two index repulsion integral time ... 0.201 sec ( 0.003 min) = 11.1% Cholesky decomposition of V ... 0.319 sec ( 0.005 min) = 17.6% 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 .... 2319 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 025_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 6 Number of Electrons NEL .... 305 Basis Dimension Dim .... 770 Nuclear Repulsion ENuc .... 5939.1238642878 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 ... 1.449e-04 Time for diagonalization ... 0.208 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.109 sec Total time needed ... 0.320 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) ... 91112 ( 0.0 sec) # of grid points (after weights+screening) ... 78354 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 78354 Total number of batches ... 1260 Average number of points per batch ... 62 Average number of grid points per atom ... 1136 Average number of shells per batch ... 198.45 (58.37%) Average number of basis functions per batch ... 455.00 (59.09%) Average number of large shells per batch ... 130.19 (65.60%) Average number of large basis fcns per batch ... 300.46 (66.04%) Maximum spatial batch extension ... 11.66, 12.28, 16.35 au Average spatial batch extension ... 0.13, 0.14, 0.14 au Time for grid setup = 0.477 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 ( 0.4 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 305.977186108 EX = -252.520379462 EC = -10.894056540 EX+EC = -263.414436003 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.6 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) ... 32896 ( 0.0 sec) # of grid points (after weights+screening) ... 28743 ( 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 ... 28743 Total number of batches ... 487 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 207.41 (61.00%) Average number of basis functions per batch ... 481.28 (62.50%) Average number of large shells per batch ... 135.91 (65.53%) Average number of large basis fcns per batch ... 314.59 (65.37%) Maximum spatial batch extension ... 5.71, 6.95, 16.34 au Average spatial batch extension ... 0.15, 0.17, 0.22 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 ( 0.1 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 41552 ( 0.0 sec) # of grid points (after weights+screening) ... 36214 ( 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 ... 36214 Total number of batches ... 598 Average number of points per batch ... 60 Average number of grid points per atom ... 525 Average number of shells per batch ... 204.62 (60.18%) Average number of basis functions per batch ... 473.69 (61.52%) Average number of large shells per batch ... 134.85 (65.90%) Average number of large basis fcns per batch ... 312.54 (65.98%) Maximum spatial batch extension ... 4.28, 11.60, 17.42 au Average spatial batch extension ... 0.14, 0.16, 0.18 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 ( 0.1 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 78966 ( 0.0 sec) # of grid points (after weights+screening) ... 68128 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 68128 Total number of batches ... 1098 Average number of points per batch ... 62 Average number of grid points per atom ... 987 Average number of shells per batch ... 199.50 (58.68%) Average number of basis functions per batch ... 458.33 (59.52%) Average number of large shells per batch ... 130.81 (65.57%) Average number of large basis fcns per batch ... 302.01 (65.89%) Maximum spatial batch extension ... 8.53, 10.24, 16.81 au Average spatial batch extension ... 0.13, 0.13, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.653 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! ( 0.3s) GEPOL surface points ... 2305 GEPOL Volume ... 4083.5375 GEPOL Surface-area ... 1701.5950 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.3s) Overall time for CPCM initialization ... 0.7s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -3066.9520388182 0.000000000000 0.07341013 0.00037194 0.3955036 0.134676814 1 -3067.7975408814 -0.845502063190 0.08363356 0.00045321 0.2564011 0.090518472 2 -3068.2720133202 -0.474472438798 0.04122940 0.00041118 0.0929555 0.034996106 3 -3068.3455205125 -0.073507192246 0.05005762 0.00040762 0.0582381 0.026754019 4 -3068.3754824179 -0.029961905461 0.03432494 0.00022092 0.0512603 0.013739111 5 -3068.4088774676 -0.033395049666 0.02554043 0.00017139 0.0295990 0.008934727 6 -3068.4278448998 -0.018967432144 0.07019343 0.00061187 0.0332617 0.007914164 7 -3068.4864527475 -0.058607847755 0.03135265 0.00025852 0.0368318 0.014126165 8 -3068.4911539288 -0.004701181307 0.05947711 0.00039378 0.0168314 0.007391537 9 -3068.4963799359 -0.005226007061 0.02104623 0.00019698 0.0406496 0.012180677 10 -3068.5096787737 -0.013298837834 0.01778422 0.00011568 0.0074440 0.005104877 11 -3068.5116383604 -0.001959586668 0.01245224 0.00007293 0.0108890 0.004671405 12 -3068.5142781120 -0.002639751671 0.00495456 0.00005097 0.0027938 0.001280265 13 -3068.5147045644 -0.000426452385 0.00224751 0.00002127 0.0016244 0.000941626 14 -3068.5147660588 -0.000061494394 0.00132206 0.00001478 0.0012372 0.000764675 15 -3068.5148316125 -0.000065553715 0.00143602 0.00001119 0.0016454 0.000528003 16 -3068.5148249358 0.000006676768 0.00151888 0.00000916 0.0009740 0.000543520 17 -3068.5148540720 -0.000029136268 0.00084159 0.00000496 0.0005948 0.000270315 18 -3068.5148583386 -0.000004266524 0.00027102 0.00000305 0.0004512 0.000170560 *** 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 19 -3068.51486269 -0.0000043473 0.000104 0.000104 0.000140 0.000002 *** Restarting incremental Fock matrix formation *** 20 -3068.51488872 -0.0000260309 0.000169 0.000912 0.000409 0.000003 21 -3068.51488654 0.0000021767 0.000597 0.000719 0.000269 0.000001 22 -3068.51488880 -0.0000022555 0.000291 0.000495 0.000214 0.000003 23 -3068.51488635 0.0000024474 0.000214 0.000207 0.000230 0.000002 24 -3068.51488950 -0.0000031564 0.000024 0.000079 0.000137 0.000001 25 -3068.51488946 0.0000000495 0.000051 0.000048 0.000092 0.000000 26 -3068.51488957 -0.0000001154 0.000007 0.000036 0.000018 0.000000 27 -3068.51488947 0.0000001007 0.000006 0.000025 0.000014 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 28 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) ... 350334 ( 0.0 sec) # of grid points (after weights+screening) ... 292475 ( 0.7 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.0 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 292475 Total number of batches ... 4602 Average number of points per batch ... 63 Average number of grid points per atom ... 4239 Average number of shells per batch ... 186.07 (54.73%) Average number of basis functions per batch ... 422.64 (54.89%) Average number of large shells per batch ... 119.71 (64.33%) Average number of large basis fcns per batch ... 274.07 (64.85%) Maximum spatial batch extension ... 12.92, 15.21, 12.67 au Average spatial batch extension ... 0.09, 0.09, 0.09 au Final grid set up in 2.4 sec Final integration ... done ( 2.2 sec) Change in XC energy ... 0.000112975 Integrated number of electrons ... 305.001087946 Previous integrated no of electrons ... 304.995903643 Old exchange energy = -33.879749473 Eh New exchange energy = -33.879299641 Eh Exchange energy change after final integration = 0.000449833 Eh Total energy after final integration = -3068.514326720 Eh Final COS-X integration done in = 21.373 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3068.51432672 Eh -83498.51981 eV Components: Nuclear Repulsion : 5939.12386429 Eh 161611.77653 eV Electronic Energy : -9007.63819101 Eh -245110.29634 eV One Electron Energy: -16009.99938634 Eh -435654.23154 eV Two Electron Energy: 7002.36119533 Eh 190543.93519 eV CPCM Dielectric : -0.09626199 Eh -2.61942 eV Virial components: Potential Energy : -6122.74681152 Eh -166608.41095 eV Kinetic Energy : 3054.23248480 Eh 83109.89114 eV Virial Ratio : 2.00467608 DFT components: N(Alpha) : 155.000541242794 electrons N(Beta) : 150.000546703209 electrons N(Total) : 305.001087946003 electrons E(X) : -254.094606801468 Eh E(C) : -12.708703203482 Eh E(XC) : -266.803310004950 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03183448 Charge-correction : 0.00208742 Eh 0.05680 eV Free-energy (cav+disp) : 0.00724129 Eh 0.19705 eV Corrected G(solv) : -3068.50499801 Eh -83498.26597 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.8605e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3307e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6732e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.5340e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.3028e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (025_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (025_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (025_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 : 8.769158 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.019158 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.413918 -6950.1660 1 1.0000 -29.908074 -813.8401 2 1.0000 -25.811844 -702.3760 3 1.0000 -25.811090 -702.3555 4 1.0000 -25.799623 -702.0434 5 1.0000 -19.021965 -517.6140 6 1.0000 -19.021029 -517.5885 7 1.0000 -18.985403 -516.6191 8 1.0000 -18.963107 -516.0124 9 1.0000 -18.961542 -515.9698 10 1.0000 -18.879833 -513.7464 11 1.0000 -14.225837 -387.1047 12 1.0000 -14.210345 -386.6831 13 1.0000 -14.207056 -386.5937 14 1.0000 -14.206119 -386.5682 15 1.0000 -14.205921 -386.5628 16 1.0000 -10.198633 -277.5189 17 1.0000 -10.198522 -277.5159 18 1.0000 -10.178371 -276.9676 19 1.0000 -10.127151 -275.5738 20 1.0000 -10.125980 -275.5419 21 1.0000 -10.121316 -275.4150 22 1.0000 -10.119667 -275.3702 23 1.0000 -10.117513 -275.3115 24 1.0000 -10.116976 -275.2969 25 1.0000 -10.115870 -275.2668 26 1.0000 -10.105115 -274.9742 27 1.0000 -10.104176 -274.9486 28 1.0000 -10.102295 -274.8974 29 1.0000 -10.101544 -274.8770 30 1.0000 -10.101303 -274.8704 31 1.0000 -10.097352 -274.7629 32 1.0000 -10.097263 -274.7605 33 1.0000 -10.095380 -274.7093 34 1.0000 -10.083358 -274.3821 35 1.0000 -10.082097 -274.3478 36 1.0000 -10.081739 -274.3381 37 1.0000 -10.077800 -274.2309 38 1.0000 -10.077659 -274.2270 39 1.0000 -10.075571 -274.1702 40 1.0000 -10.073412 -274.1115 41 1.0000 -10.073092 -274.1028 42 1.0000 -10.072744 -274.0933 43 1.0000 -10.070178 -274.0235 44 1.0000 -3.502794 -95.3159 45 1.0000 -2.303466 -62.6805 46 1.0000 -2.301804 -62.6353 47 1.0000 -2.280137 -62.0457 48 1.0000 -1.099271 -29.9127 49 1.0000 -1.098150 -29.8822 50 1.0000 -1.050936 -28.5974 51 1.0000 -1.005230 -27.3537 52 1.0000 -1.004520 -27.3344 53 1.0000 -0.979950 -26.6658 54 1.0000 -0.961717 -26.1697 55 1.0000 -0.960197 -26.1283 56 1.0000 -0.947044 -25.7704 57 1.0000 -0.937865 -25.5206 58 1.0000 -0.833349 -22.6766 59 1.0000 -0.831524 -22.6269 60 1.0000 -0.827612 -22.5205 61 1.0000 -0.798046 -21.7159 62 1.0000 -0.797023 -21.6881 63 1.0000 -0.795290 -21.6409 64 1.0000 -0.775969 -21.1152 65 1.0000 -0.774096 -21.0642 66 1.0000 -0.766079 -20.8461 67 1.0000 -0.727508 -19.7965 68 1.0000 -0.721920 -19.6444 69 1.0000 -0.709178 -19.2977 70 1.0000 -0.702460 -19.1149 71 1.0000 -0.680859 -18.5271 72 1.0000 -0.660398 -17.9703 73 1.0000 -0.651623 -17.7316 74 1.0000 -0.640008 -17.4155 75 1.0000 -0.635001 -17.2792 76 1.0000 -0.633740 -17.2449 77 1.0000 -0.622422 -16.9370 78 1.0000 -0.608251 -16.5514 79 1.0000 -0.606971 -16.5165 80 1.0000 -0.594411 -16.1748 81 1.0000 -0.572116 -15.5681 82 1.0000 -0.556210 -15.1353 83 1.0000 -0.546702 -14.8765 84 1.0000 -0.540514 -14.7081 85 1.0000 -0.536832 -14.6080 86 1.0000 -0.533925 -14.5288 87 1.0000 -0.523605 -14.2480 88 1.0000 -0.520372 -14.1600 89 1.0000 -0.510750 -13.8982 90 1.0000 -0.507243 -13.8028 91 1.0000 -0.501395 -13.6437 92 1.0000 -0.494404 -13.4534 93 1.0000 -0.492364 -13.3979 94 1.0000 -0.487816 -13.2741 95 1.0000 -0.480565 -13.0768 96 1.0000 -0.479171 -13.0389 97 1.0000 -0.476400 -12.9635 98 1.0000 -0.473157 -12.8753 99 1.0000 -0.469758 -12.7828 100 1.0000 -0.467445 -12.7198 101 1.0000 -0.457318 -12.4443 102 1.0000 -0.454238 -12.3604 103 1.0000 -0.449356 -12.2276 104 1.0000 -0.447036 -12.1645 105 1.0000 -0.445649 -12.1267 106 1.0000 -0.439620 -11.9627 107 1.0000 -0.435430 -11.8486 108 1.0000 -0.430613 -11.7176 109 1.0000 -0.427330 -11.6282 110 1.0000 -0.424879 -11.5615 111 1.0000 -0.422816 -11.5054 112 1.0000 -0.421485 -11.4692 113 1.0000 -0.420802 -11.4506 114 1.0000 -0.413318 -11.2470 115 1.0000 -0.412833 -11.2338 116 1.0000 -0.409762 -11.1502 117 1.0000 -0.403229 -10.9724 118 1.0000 -0.398723 -10.8498 119 1.0000 -0.392438 -10.6788 120 1.0000 -0.388470 -10.5708 121 1.0000 -0.383810 -10.4440 122 1.0000 -0.381094 -10.3701 123 1.0000 -0.378392 -10.2966 124 1.0000 -0.373849 -10.1729 125 1.0000 -0.370472 -10.0811 126 1.0000 -0.368535 -10.0283 127 1.0000 -0.366966 -9.9856 128 1.0000 -0.364243 -9.9116 129 1.0000 -0.363340 -9.8870 130 1.0000 -0.359466 -9.7816 131 1.0000 -0.357781 -9.7357 132 1.0000 -0.355832 -9.6827 133 1.0000 -0.355011 -9.6603 134 1.0000 -0.350486 -9.5372 135 1.0000 -0.349560 -9.5120 136 1.0000 -0.334382 -9.0990 137 1.0000 -0.315110 -8.5746 138 1.0000 -0.312262 -8.4971 139 1.0000 -0.311771 -8.4837 140 1.0000 -0.310904 -8.4601 141 1.0000 -0.304810 -8.2943 142 1.0000 -0.300536 -8.1780 143 1.0000 -0.294599 -8.0164 144 1.0000 -0.290650 -7.9090 145 1.0000 -0.289823 -7.8865 146 1.0000 -0.281552 -7.6614 147 1.0000 -0.280150 -7.6233 148 1.0000 -0.273949 -7.4545 149 1.0000 -0.266086 -7.2406 150 1.0000 -0.264853 -7.2070 151 1.0000 -0.236797 -6.4436 152 1.0000 -0.222494 -6.0544 153 1.0000 -0.219658 -5.9772 154 1.0000 -0.185167 -5.0387 155 0.0000 -0.085768 -2.3339 156 0.0000 -0.073908 -2.0111 157 0.0000 -0.073374 -1.9966 158 0.0000 -0.071509 -1.9459 159 0.0000 -0.055763 -1.5174 160 0.0000 -0.053046 -1.4434 161 0.0000 -0.051167 -1.3923 162 0.0000 -0.042957 -1.1689 163 0.0000 -0.024401 -0.6640 164 0.0000 0.025482 0.6934 165 0.0000 0.041595 1.1319 166 0.0000 0.046591 1.2678 167 0.0000 0.053151 1.4463 168 0.0000 0.059858 1.6288 169 0.0000 0.061446 1.6720 170 0.0000 0.064457 1.7540 171 0.0000 0.068550 1.8653 172 0.0000 0.073924 2.0116 173 0.0000 0.077017 2.0957 174 0.0000 0.081811 2.2262 175 0.0000 0.082984 2.2581 176 0.0000 0.087883 2.3914 177 0.0000 0.090036 2.4500 178 0.0000 0.093821 2.5530 179 0.0000 0.094603 2.5743 180 0.0000 0.097840 2.6624 181 0.0000 0.102117 2.7787 182 0.0000 0.103786 2.8241 183 0.0000 0.106420 2.8958 184 0.0000 0.109964 2.9923 185 0.0000 0.110983 3.0200 186 0.0000 0.113544 3.0897 187 0.0000 0.114956 3.1281 188 0.0000 0.118071 3.2129 189 0.0000 0.120902 3.2899 190 0.0000 0.122084 3.3221 191 0.0000 0.125388 3.4120 192 0.0000 0.127477 3.4688 193 0.0000 0.129446 3.5224 194 0.0000 0.132285 3.5996 195 0.0000 0.136855 3.7240 196 0.0000 0.140745 3.8299 197 0.0000 0.145430 3.9574 198 0.0000 0.150223 4.0878 199 0.0000 0.151079 4.1111 200 0.0000 0.155663 4.2358 201 0.0000 0.160766 4.3747 202 0.0000 0.163911 4.4602 203 0.0000 0.170073 4.6279 204 0.0000 0.174132 4.7384 205 0.0000 0.176971 4.8156 206 0.0000 0.178426 4.8552 207 0.0000 0.184731 5.0268 208 0.0000 0.194287 5.2868 209 0.0000 0.197161 5.3650 210 0.0000 0.198412 5.3991 211 0.0000 0.208067 5.6618 212 0.0000 0.214507 5.8370 213 0.0000 0.217095 5.9074 214 0.0000 0.223770 6.0891 215 0.0000 0.224669 6.1136 216 0.0000 0.228675 6.2226 217 0.0000 0.234896 6.3918 218 0.0000 0.240758 6.5514 219 0.0000 0.248497 6.7619 220 0.0000 0.254857 6.9350 221 0.0000 0.261777 7.1233 222 0.0000 0.263678 7.1750 223 0.0000 0.266263 7.2454 224 0.0000 0.272545 7.4163 225 0.0000 0.274902 7.4805 226 0.0000 0.275402 7.4941 227 0.0000 0.278850 7.5879 228 0.0000 0.285154 7.7594 229 0.0000 0.288836 7.8596 230 0.0000 0.290445 7.9034 231 0.0000 0.293415 7.9842 232 0.0000 0.298468 8.1217 233 0.0000 0.303718 8.2646 234 0.0000 0.314716 8.5639 235 0.0000 0.317674 8.6443 236 0.0000 0.329131 8.9561 237 0.0000 0.335823 9.1382 238 0.0000 0.338202 9.2029 239 0.0000 0.343813 9.3556 240 0.0000 0.347875 9.4662 241 0.0000 0.356708 9.7065 242 0.0000 0.360954 9.8221 243 0.0000 0.366755 9.9799 244 0.0000 0.376382 10.2419 245 0.0000 0.379604 10.3295 246 0.0000 0.386447 10.5158 247 0.0000 0.389393 10.5959 248 0.0000 0.393871 10.7178 249 0.0000 0.403840 10.9891 250 0.0000 0.409534 11.1440 251 0.0000 0.413702 11.2574 252 0.0000 0.417854 11.3704 253 0.0000 0.419095 11.4042 254 0.0000 0.421253 11.4629 255 0.0000 0.424154 11.5418 256 0.0000 0.426705 11.6112 257 0.0000 0.429438 11.6856 258 0.0000 0.432943 11.7810 259 0.0000 0.436025 11.8648 260 0.0000 0.436956 11.8902 261 0.0000 0.439685 11.9644 262 0.0000 0.443115 12.0578 263 0.0000 0.443969 12.0810 264 0.0000 0.446233 12.1426 265 0.0000 0.449492 12.2313 266 0.0000 0.452689 12.3183 267 0.0000 0.454693 12.3728 268 0.0000 0.456776 12.4295 269 0.0000 0.460870 12.5409 270 0.0000 0.464132 12.6297 271 0.0000 0.469673 12.7805 272 0.0000 0.470916 12.8143 273 0.0000 0.478552 13.0221 274 0.0000 0.481557 13.1038 275 0.0000 0.489016 13.3068 276 0.0000 0.495428 13.4813 277 0.0000 0.503494 13.7008 278 0.0000 0.507069 13.7980 279 0.0000 0.513390 13.9700 280 0.0000 0.516216 14.0469 281 0.0000 0.520445 14.1620 282 0.0000 0.528314 14.3762 283 0.0000 0.531595 14.4654 284 0.0000 0.532550 14.4914 285 0.0000 0.539026 14.6676 286 0.0000 0.541711 14.7407 287 0.0000 0.547232 14.8909 288 0.0000 0.549618 14.9559 289 0.0000 0.554937 15.1006 290 0.0000 0.556206 15.1351 291 0.0000 0.559746 15.2315 292 0.0000 0.567408 15.4399 293 0.0000 0.567864 15.4524 294 0.0000 0.574208 15.6250 295 0.0000 0.581437 15.8217 296 0.0000 0.583398 15.8751 297 0.0000 0.587071 15.9750 298 0.0000 0.588928 16.0255 299 0.0000 0.593164 16.1408 300 0.0000 0.594436 16.1754 301 0.0000 0.599358 16.3094 302 0.0000 0.600758 16.3474 303 0.0000 0.601627 16.3711 304 0.0000 0.610506 16.6127 305 0.0000 0.611451 16.6384 306 0.0000 0.617159 16.7938 307 0.0000 0.622548 16.9404 308 0.0000 0.624707 16.9991 309 0.0000 0.629153 17.1201 310 0.0000 0.631718 17.1899 311 0.0000 0.637712 17.3530 312 0.0000 0.638845 17.3839 313 0.0000 0.641363 17.4524 314 0.0000 0.641743 17.4627 315 0.0000 0.644495 17.5376 316 0.0000 0.644868 17.5477 317 0.0000 0.646536 17.5931 318 0.0000 0.649451 17.6725 319 0.0000 0.650339 17.6966 320 0.0000 0.654861 17.8197 321 0.0000 0.656579 17.8664 322 0.0000 0.658592 17.9212 323 0.0000 0.659424 17.9438 324 0.0000 0.663781 18.0624 325 0.0000 0.665675 18.1139 326 0.0000 0.668906 18.2018 327 0.0000 0.671478 18.2718 328 0.0000 0.674776 18.3616 329 0.0000 0.676523 18.4091 330 0.0000 0.679659 18.4945 331 0.0000 0.682407 18.5692 332 0.0000 0.683838 18.6082 333 0.0000 0.684927 18.6378 334 0.0000 0.687674 18.7125 335 0.0000 0.689979 18.7753 336 0.0000 0.697051 18.9677 337 0.0000 0.700883 19.0720 338 0.0000 0.703223 19.1357 339 0.0000 0.706074 19.2132 340 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0.0000 4.317251 117.4784 699 0.0000 4.368331 118.8683 700 0.0000 4.438900 120.7886 701 0.0000 4.449213 121.0692 702 0.0000 4.455115 121.2298 703 0.0000 4.599184 125.1502 704 0.0000 4.601640 125.2170 705 0.0000 4.607751 125.3833 706 0.0000 4.618454 125.6745 707 0.0000 4.624006 125.8256 708 0.0000 4.656277 126.7037 709 0.0000 4.658195 126.7559 710 0.0000 4.671198 127.1098 711 0.0000 4.678809 127.3169 712 0.0000 4.686597 127.5288 713 0.0000 4.714341 128.2838 714 0.0000 4.724620 128.5634 715 0.0000 4.732257 128.7713 716 0.0000 4.746689 129.1640 717 0.0000 4.768121 129.7472 718 0.0000 4.804999 130.7507 719 0.0000 4.829713 131.4232 720 0.0000 4.838923 131.6738 721 0.0000 4.955872 134.8561 722 0.0000 4.959444 134.9533 723 0.0000 4.978618 135.4751 724 0.0000 5.017283 136.5272 725 0.0000 5.048574 137.3787 726 0.0000 5.089885 138.5028 727 0.0000 5.097988 138.7233 728 0.0000 5.111857 139.1007 729 0.0000 5.124494 139.4446 730 0.0000 5.137427 139.7965 731 0.0000 5.149889 140.1356 732 0.0000 5.170680 140.7014 733 0.0000 5.181767 141.0030 734 0.0000 5.197882 141.4416 735 0.0000 5.204557 141.6232 736 0.0000 5.209099 141.7468 737 0.0000 5.236236 142.4852 738 0.0000 5.260816 143.1541 739 0.0000 5.290543 143.9630 740 0.0000 5.300595 144.2365 741 0.0000 5.319612 144.7540 742 0.0000 5.627082 153.1207 743 0.0000 6.360674 173.0827 744 0.0000 6.453400 175.6060 745 0.0000 6.537191 177.8860 746 0.0000 6.575902 178.9394 747 0.0000 6.936137 188.7419 748 0.0000 8.488299 230.9784 749 0.0000 8.492626 231.0961 750 0.0000 8.494559 231.1487 751 0.0000 8.501443 231.3360 752 0.0000 8.507353 231.4968 753 0.0000 8.511509 231.6099 754 0.0000 8.559308 232.9106 755 0.0000 8.568758 233.1678 756 0.0000 8.669299 235.9036 757 0.0000 9.227832 251.1021 758 0.0000 9.274226 252.3645 759 0.0000 9.303760 253.1682 760 0.0000 9.359030 254.6722 761 0.0000 9.429497 256.5897 762 0.0000 9.437357 256.8035 763 0.0000 9.742816 265.1155 764 0.0000 31.809083 865.5691 765 0.0000 31.903261 868.1319 766 0.0000 31.976951 870.1371 767 0.0000 32.069724 872.6616 768 0.0000 32.335464 879.8927 769 0.0000 43.738847 1190.1945 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.752378 3.890166 1 O : -0.724828 0.838321 2 N : -0.830812 0.051322 3 N : -0.391597 0.045589 4 N : -0.410114 0.044289 5 N : -0.386716 0.044373 6 N : -0.951595 0.011419 7 C : 0.283117 0.000675 8 C : -0.432464 0.000399 9 C : 0.233366 0.000685 10 C : -0.477882 0.000101 11 O : -0.179873 0.000558 12 C : 0.325372 -0.000009 13 C : 0.255056 -0.000084 14 C : 0.338539 -0.000022 15 C : 0.329905 0.000602 16 O : -0.271987 0.000053 17 C : -0.137887 0.000008 18 H : 0.146837 0.000002 19 H : 0.152927 0.000001 20 H : 0.159775 -0.000002 21 O : -0.251141 0.000139 22 O : -0.288357 0.000072 23 C : -0.137239 -0.000007 24 H : 0.152224 0.000007 25 H : 0.157904 0.000006 26 H : 0.148792 -0.000000 27 O : -0.235477 0.000128 28 C : 0.193786 0.004141 29 C : 0.274152 0.002229 30 C : 0.189838 0.005115 31 C : 0.069331 0.002940 32 C : -0.050808 0.001368 33 C : -0.022428 0.002349 34 C : -0.132933 0.000643 35 H : 0.108322 0.001094 36 H : 0.126180 -0.000192 37 H : 0.133667 0.003265 38 C : -0.117441 0.000272 39 C : -0.022422 0.003077 40 C : -0.054386 0.001016 41 C : 0.058299 0.002527 42 H : 0.128956 0.003175 43 H : 0.125044 -0.000243 44 H : 0.123541 0.000832 45 H : 0.103463 0.001024 46 H : 0.123991 0.000814 47 H : 0.121748 0.001698 48 H : 0.149209 0.000071 49 H : 0.120372 0.002656 50 H : 0.153537 -0.000055 51 H : 0.118945 0.001125 52 C : 0.302911 0.000392 53 H : 0.105234 0.002864 54 C : 0.013880 0.000616 55 H : 0.175953 0.001166 56 H : 0.135220 -0.000212 57 H : 0.177519 0.001368 58 C : 0.149234 0.006889 59 H : 0.116123 0.000876 60 H : 0.153837 0.000203 61 C : -0.146353 -0.001153 62 C : -0.017306 0.007630 63 C : -0.054858 -0.002522 64 C : 0.039457 0.005767 65 H : 0.106141 0.001432 66 H : 0.123473 -0.000506 67 H : 0.121741 0.000995 68 H : 0.147607 0.004460 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.574471 s : 6.574471 pz : 4.140523 p : 12.299570 px : 4.050362 py : 4.108685 dz2 : 1.357238 d : 6.363979 dxz : 1.381349 dyz : 1.353339 dx2y2 : 1.225718 dxy : 1.046335 f0 : 0.002824 f : 0.009534 f+1 : 0.001949 f-1 : 0.002167 f+2 : 0.000592 f-2 : 0.000149 f+3 : 0.001148 f-3 : 0.000705 g0 : 0.000024 g : 0.000068 g+1 : 0.000015 g-1 : 0.000013 g+2 : 0.000003 g-2 : 0.000003 g+3 : 0.000002 g-3 : 0.000001 g+4 : 0.000003 g-4 : 0.000003 1 O s : 3.883854 s : 3.883854 pz : 1.654568 p : 4.827211 px : 1.597631 py : 1.575011 dz2 : 0.005095 d : 0.012941 dxz : 0.003774 dyz : 0.003690 dx2y2 : 0.000220 dxy : 0.000162 f0 : 0.000332 f : 0.000822 f+1 : 0.000229 f-1 : 0.000226 f+2 : 0.000017 f-2 : 0.000015 f+3 : 0.000001 f-3 : 0.000001 2 N s : 3.614497 s : 3.614497 pz : 1.287683 p : 4.126420 px : 1.668924 py : 1.169812 dz2 : 0.017722 d : 0.086642 dxz : 0.016246 dyz : 0.019052 dx2y2 : 0.015998 dxy : 0.017625 f0 : 0.000285 f : 0.003253 f+1 : 0.000316 f-1 : 0.000698 f+2 : 0.000546 f-2 : 0.000382 f+3 : 0.000425 f-3 : 0.000600 3 N s : 3.531519 s : 3.531519 pz : 1.223392 p : 3.793029 px : 1.193461 py : 1.376176 dz2 : 0.010305 d : 0.062528 dxz : 0.011659 dyz : 0.011100 dx2y2 : 0.014839 dxy : 0.014626 f0 : 0.000409 f : 0.004521 f+1 : 0.000919 f-1 : 0.000527 f+2 : 0.000684 f-2 : 0.000598 f+3 : 0.000656 f-3 : 0.000728 4 N s : 3.546147 s : 3.546147 pz : 1.100968 p : 3.796898 px : 1.396838 py : 1.299091 dz2 : 0.015007 d : 0.062633 dxz : 0.015658 dyz : 0.015047 dx2y2 : 0.008627 dxy : 0.008294 f0 : 0.000961 f : 0.004437 f+1 : 0.001007 f-1 : 0.000928 f+2 : 0.000503 f-2 : 0.000461 f+3 : 0.000313 f-3 : 0.000265 5 N s : 3.533055 s : 3.533055 pz : 1.214511 p : 3.786874 px : 1.188969 py : 1.383393 dz2 : 0.011350 d : 0.062291 dxz : 0.011302 dyz : 0.010869 dx2y2 : 0.014568 dxy : 0.014202 f0 : 0.000370 f : 0.004497 f+1 : 0.000966 f-1 : 0.000513 f+2 : 0.000727 f-2 : 0.000659 f+3 : 0.000615 f-3 : 0.000647 6 N s : 3.606041 s : 3.606041 pz : 1.705895 p : 4.257034 px : 1.246563 py : 1.304576 dz2 : 0.011639 d : 0.085179 dxz : 0.016403 dyz : 0.017788 dx2y2 : 0.021814 dxy : 0.017535 f0 : 0.000500 f : 0.003340 f+1 : 0.000520 f-1 : 0.000692 f+2 : 0.000316 f-2 : 0.000237 f+3 : 0.000293 f-3 : 0.000781 7 C s : 2.918615 s : 2.918615 pz : 0.915871 p : 2.743308 px : 0.978443 py : 0.848994 dz2 : 0.011760 d : 0.054960 dxz : 0.005925 dyz : 0.013239 dx2y2 : 0.014230 dxy : 0.009806 8 C s : 3.206707 s : 3.206707 pz : 1.042383 p : 3.181633 px : 1.122098 py : 1.017153 dz2 : 0.008651 d : 0.044124 dxz : 0.009404 dyz : 0.008618 dx2y2 : 0.009096 dxy : 0.008355 9 C s : 3.086508 s : 3.086508 pz : 0.827089 p : 2.583057 px : 0.826241 py : 0.929727 dz2 : 0.020658 d : 0.097069 dxz : 0.014020 dyz : 0.028071 dx2y2 : 0.013926 dxy : 0.020393 10 C s : 3.225643 s : 3.225643 pz : 1.052463 p : 3.208380 px : 1.133367 py : 1.022550 dz2 : 0.008359 d : 0.043859 dxz : 0.009675 dyz : 0.008267 dx2y2 : 0.008763 dxy : 0.008794 11 O s : 3.756511 s : 3.756511 pz : 1.322004 p : 4.404727 px : 1.321470 py : 1.761253 dz2 : 0.005757 d : 0.018636 dxz : 0.005995 dyz : 0.002610 dx2y2 : 0.002516 dxy : 0.001758 12 C s : 2.989824 s : 2.989824 pz : 0.852194 p : 2.547859 px : 0.789120 py : 0.906546 dz2 : 0.023934 d : 0.136944 dxz : 0.030182 dyz : 0.017038 dx2y2 : 0.038043 dxy : 0.027747 13 C s : 2.805226 s : 2.805226 pz : 1.001473 p : 2.888108 px : 0.907660 py : 0.978975 dz2 : 0.014843 d : 0.051610 dxz : 0.005760 dyz : 0.008791 dx2y2 : 0.010741 dxy : 0.011476 14 C s : 2.992974 s : 2.992974 pz : 0.803659 p : 2.531272 px : 0.835079 py : 0.892535 dz2 : 0.023181 d : 0.137215 dxz : 0.037961 dyz : 0.014787 dx2y2 : 0.027892 dxy : 0.033392 15 C s : 2.751116 s : 2.751116 pz : 0.994472 p : 2.868398 px : 0.926818 py : 0.947108 dz2 : 0.013799 d : 0.050581 dxz : 0.005010 dyz : 0.009912 dx2y2 : 0.010601 dxy : 0.011259 16 O s : 3.745247 s : 3.745247 pz : 1.435557 p : 4.509168 px : 1.605151 py : 1.468459 dz2 : 0.003172 d : 0.017572 dxz : 0.004869 dyz : 0.002653 dx2y2 : 0.002933 dxy : 0.003946 17 C s : 3.158365 s : 3.158365 pz : 0.996563 p : 2.926471 px : 1.074904 py : 0.855003 dz2 : 0.004500 d : 0.053052 dxz : 0.012343 dyz : 0.016015 dx2y2 : 0.011512 dxy : 0.008682 18 H s : 0.853163 s : 0.853163 19 H s : 0.847073 s : 0.847073 20 H s : 0.840225 s : 0.840225 21 O s : 3.749005 s : 3.749005 pz : 1.578698 p : 4.483870 px : 1.344697 py : 1.560475 dz2 : 0.002203 d : 0.018266 dxz : 0.004256 dyz : 0.001185 dx2y2 : 0.005527 dxy : 0.005095 22 O s : 3.752204 s : 3.752204 pz : 1.654263 p : 4.518666 px : 1.280458 py : 1.583945 dz2 : 0.002499 d : 0.017488 dxz : 0.004166 dyz : 0.002598 dx2y2 : 0.004949 dxy : 0.003275 23 C s : 3.159560 s : 3.159560 pz : 1.029553 p : 2.924412 px : 0.982696 py : 0.912163 dz2 : 0.012530 d : 0.053267 dxz : 0.008623 dyz : 0.008071 dx2y2 : 0.011988 dxy : 0.012055 24 H s : 0.847776 s : 0.847776 25 H s : 0.842096 s : 0.842096 26 H s : 0.851208 s : 0.851208 27 O s : 3.740694 s : 3.740694 pz : 1.379518 p : 4.476415 px : 1.639551 py : 1.457345 dz2 : 0.004466 d : 0.018368 dxz : 0.003421 dyz : 0.004505 dx2y2 : 0.002544 dxy : 0.003432 28 C s : 2.932655 s : 2.932655 pz : 0.930656 p : 2.813286 px : 1.022863 py : 0.859768 dz2 : 0.005881 d : 0.060273 dxz : 0.010120 dyz : 0.008499 dx2y2 : 0.018279 dxy : 0.017495 29 C s : 2.780957 s : 2.780957 pz : 1.040978 p : 2.894526 px : 0.807112 py : 1.046436 dz2 : 0.011068 d : 0.050364 dxz : 0.012916 dyz : 0.004284 dx2y2 : 0.014651 dxy : 0.007445 30 C s : 2.925084 s : 2.925084 pz : 0.931326 p : 2.824800 px : 1.030285 py : 0.863189 dz2 : 0.006118 d : 0.060277 dxz : 0.010355 dyz : 0.008969 dx2y2 : 0.017632 dxy : 0.017203 31 C s : 3.235136 s : 3.235136 pz : 0.907501 p : 2.640040 px : 0.839116 py : 0.893424 dz2 : 0.005182 d : 0.055493 dxz : 0.006370 dyz : 0.011080 dx2y2 : 0.017187 dxy : 0.015674 32 C s : 3.224259 s : 3.224259 pz : 0.947228 p : 2.791582 px : 0.919161 py : 0.925194 dz2 : 0.003172 d : 0.034967 dxz : 0.005506 dyz : 0.005652 dx2y2 : 0.009154 dxy : 0.011483 33 C s : 3.224391 s : 3.224391 pz : 0.918281 p : 2.761370 px : 0.941809 py : 0.901279 dz2 : 0.004990 d : 0.036668 dxz : 0.005860 dyz : 0.004244 dx2y2 : 0.010306 dxy : 0.011267 34 C s : 3.319662 s : 3.319662 pz : 0.951474 p : 2.778587 px : 0.847650 py : 0.979463 dz2 : 0.003837 d : 0.034683 dxz : 0.004684 dyz : 0.005688 dx2y2 : 0.011573 dxy : 0.008902 35 H s : 0.891678 s : 0.891678 36 H s : 0.873820 s : 0.873820 37 H s : 0.866333 s : 0.866333 38 C s : 3.325365 s : 3.325365 pz : 0.930766 p : 2.757316 px : 0.846323 py : 0.980227 dz2 : 0.004141 d : 0.034761 dxz : 0.005265 dyz : 0.005847 dx2y2 : 0.010823 dxy : 0.008685 39 C s : 3.223619 s : 3.223619 pz : 0.921883 p : 2.762127 px : 0.940811 py : 0.899433 dz2 : 0.005489 d : 0.036676 dxz : 0.005995 dyz : 0.004589 dx2y2 : 0.009977 dxy : 0.010627 40 C s : 3.225045 s : 3.225045 pz : 0.942975 p : 2.794318 px : 0.920992 py : 0.930351 dz2 : 0.003337 d : 0.035023 dxz : 0.005841 dyz : 0.006193 dx2y2 : 0.008842 dxy : 0.010809 41 C s : 3.242784 s : 3.242784 pz : 0.911122 p : 2.643457 px : 0.842581 py : 0.889754 dz2 : 0.005707 d : 0.055461 dxz : 0.007222 dyz : 0.011569 dx2y2 : 0.015979 dxy : 0.014984 42 H s : 0.871044 s : 0.871044 43 H s : 0.874956 s : 0.874956 44 H s : 0.876459 s : 0.876459 45 H s : 0.896537 s : 0.896537 46 H s : 0.876009 s : 0.876009 47 H s : 0.878252 s : 0.878252 48 H s : 0.850791 s : 0.850791 49 H s : 0.879628 s : 0.879628 50 H s : 0.846463 s : 0.846463 51 H s : 0.881055 s : 0.881055 52 C s : 2.911905 s : 2.911905 pz : 0.909052 p : 2.730003 px : 0.970135 py : 0.850816 dz2 : 0.011470 d : 0.055182 dxz : 0.006381 dyz : 0.013869 dx2y2 : 0.013439 dxy : 0.010022 53 H s : 0.894766 s : 0.894766 54 C s : 2.966399 s : 2.966399 pz : 0.892918 p : 2.976686 px : 0.971084 py : 1.112684 dz2 : 0.009473 d : 0.043035 dxz : 0.009699 dyz : 0.010285 dx2y2 : 0.011389 dxy : 0.002190 55 H s : 0.824047 s : 0.824047 56 H s : 0.864780 s : 0.864780 57 H s : 0.822481 s : 0.822481 58 C s : 2.946467 s : 2.946467 pz : 1.060192 p : 2.843167 px : 0.867008 py : 0.915967 dz2 : 0.018551 d : 0.061132 dxz : 0.018789 dyz : 0.010671 dx2y2 : 0.006675 dxy : 0.006446 59 H s : 0.883877 s : 0.883877 60 H s : 0.846163 s : 0.846163 61 C s : 3.331397 s : 3.331397 pz : 0.812327 p : 2.780469 px : 0.979225 py : 0.988917 dz2 : 0.011361 d : 0.034487 dxz : 0.009093 dyz : 0.003701 dx2y2 : 0.005180 dxy : 0.005152 62 C s : 3.218504 s : 3.218504 pz : 0.961476 p : 2.761926 px : 0.898604 py : 0.901846 dz2 : 0.010236 d : 0.036876 dxz : 0.010619 dyz : 0.006930 dx2y2 : 0.004673 dxy : 0.004417 63 C s : 3.224353 s : 3.224353 pz : 0.895630 p : 2.795631 px : 0.932485 py : 0.967517 dz2 : 0.008535 d : 0.034874 dxz : 0.012240 dyz : 0.005209 dx2y2 : 0.004436 dxy : 0.004455 64 C s : 3.262308 s : 3.262308 pz : 0.868383 p : 2.642858 px : 0.873305 py : 0.901170 dz2 : 0.015167 d : 0.055376 dxz : 0.018621 dyz : 0.005693 dx2y2 : 0.007837 dxy : 0.008058 65 H s : 0.893859 s : 0.893859 66 H s : 0.876527 s : 0.876527 67 H s : 0.878259 s : 0.878259 68 H s : 0.852393 s : 0.852393 SPIN 0 Fes : 0.058977 s : 0.058977 pz : 0.027109 p : 0.031598 px : -0.001916 py : 0.006405 dz2 : 0.680187 d : 3.798505 dxz : 0.672673 dyz : 0.665476 dx2y2 : 0.836557 dxy : 0.943612 f0 : 0.000055 f : 0.001066 f+1 : 0.000404 f-1 : 0.000463 f+2 : 0.000031 f-2 : 0.000016 f+3 : 0.000061 f-3 : 0.000036 g0 : 0.000007 g : 0.000020 g+1 : 0.000005 g-1 : 0.000006 g+2 : 0.000001 g-2 : 0.000002 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.019930 s : 0.019930 pz : 0.183552 p : 0.820160 px : 0.303471 py : 0.333137 dz2 : -0.000111 d : -0.001767 dxz : -0.000834 dyz : -0.000916 dx2y2 : 0.000035 dxy : 0.000059 f0 : 0.000011 f : -0.000002 f+1 : -0.000009 f-1 : -0.000018 f+2 : 0.000005 f-2 : 0.000008 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.004105 s : 0.004105 pz : 0.005334 p : 0.045690 px : 0.038583 py : 0.001772 dz2 : 0.000143 d : 0.001497 dxz : 0.000608 dyz : 0.000065 dx2y2 : 0.000559 dxy : 0.000122 f0 : 0.000015 f : 0.000030 f+1 : 0.000000 f-1 : 0.000001 f+2 : -0.000002 f-2 : 0.000004 f+3 : 0.000016 f-3 : -0.000004 3 N s : 0.012076 s : 0.012076 pz : 0.003848 p : 0.031498 px : 0.007265 py : 0.020384 dz2 : 0.000381 d : 0.001975 dxz : -0.000017 dyz : -0.000024 dx2y2 : 0.000805 dxy : 0.000829 f0 : 0.000006 f : 0.000041 f+1 : -0.000003 f-1 : -0.000001 f+2 : 0.000008 f-2 : -0.000001 f+3 : 0.000008 f-3 : 0.000024 4 N s : 0.011783 s : 0.011783 pz : 0.002611 p : 0.029441 px : 0.019131 py : 0.007700 dz2 : 0.000082 d : 0.003007 dxz : 0.000744 dyz : 0.000078 dx2y2 : 0.001036 dxy : 0.001067 f0 : 0.000009 f : 0.000057 f+1 : 0.000006 f-1 : 0.000006 f+2 : 0.000013 f-2 : 0.000008 f+3 : 0.000008 f-3 : 0.000008 5 N s : 0.011137 s : 0.011137 pz : 0.004684 p : 0.031490 px : 0.008484 py : 0.018322 dz2 : 0.000395 d : 0.001716 dxz : -0.000035 dyz : -0.000009 dx2y2 : 0.000770 dxy : 0.000596 f0 : 0.000005 f : 0.000029 f+1 : -0.000003 f-1 : -0.000001 f+2 : 0.000007 f-2 : 0.000001 f+3 : 0.000004 f-3 : 0.000017 6 N s : -0.002825 s : -0.002825 pz : 0.011031 p : 0.013695 px : 0.001052 py : 0.001612 dz2 : 0.000503 d : 0.000548 dxz : 0.000009 dyz : 0.000022 dx2y2 : -0.000005 dxy : 0.000019 f0 : 0.000005 f : 0.000001 f+1 : -0.000003 f-1 : 0.000001 f+2 : 0.000001 f-2 : -0.000001 f+3 : -0.000001 f-3 : 0.000000 7 C s : -0.000455 s : -0.000455 pz : -0.000239 p : 0.000689 px : -0.000401 py : 0.001329 dz2 : 0.000005 d : 0.000441 dxz : 0.000020 dyz : -0.000003 dx2y2 : 0.000161 dxy : 0.000258 8 C s : -0.000042 s : -0.000042 pz : 0.000412 p : 0.000438 px : 0.000075 py : -0.000049 dz2 : 0.000000 d : 0.000003 dxz : -0.000007 dyz : 0.000010 dx2y2 : -0.000000 dxy : -0.000001 9 C s : 0.000304 s : 0.000304 pz : 0.000119 p : 0.000349 px : 0.000165 py : 0.000065 dz2 : 0.000027 d : 0.000032 dxz : 0.000002 dyz : -0.000001 dx2y2 : 0.000001 dxy : 0.000003 10 C s : -0.000147 s : -0.000147 pz : 0.000384 p : 0.000247 px : -0.000085 py : -0.000052 dz2 : -0.000003 d : 0.000001 dxz : -0.000003 dyz : 0.000007 dx2y2 : -0.000003 dxy : 0.000002 11 O s : -0.000001 s : -0.000001 pz : 0.000095 p : 0.000560 px : 0.000332 py : 0.000133 dz2 : -0.000000 d : -0.000001 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 12 C s : -0.000021 s : -0.000021 pz : 0.000058 p : 0.000013 px : -0.000016 py : -0.000029 dz2 : 0.000000 d : -0.000001 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : -0.000001 13 C s : 0.000011 s : 0.000011 pz : 0.000274 p : -0.000288 px : -0.000273 py : -0.000290 dz2 : 0.000080 d : 0.000193 dxz : 0.000026 dyz : 0.000078 dx2y2 : 0.000003 dxy : 0.000006 14 C s : -0.000008 s : -0.000008 pz : 0.000052 p : -0.000012 px : -0.000009 py : -0.000055 dz2 : -0.000001 d : -0.000002 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : 0.000000 15 C s : 0.000267 s : 0.000267 pz : 0.000540 p : 0.000205 px : -0.000118 py : -0.000216 dz2 : 0.000022 d : 0.000130 dxz : 0.000008 dyz : 0.000090 dx2y2 : 0.000003 dxy : 0.000007 16 O s : 0.000009 s : 0.000009 pz : 0.000005 p : 0.000044 px : 0.000040 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 17 C s : 0.000003 s : 0.000003 pz : 0.000003 p : 0.000004 px : 0.000003 py : -0.000002 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 H s : 0.000002 s : 0.000002 19 H s : 0.000001 s : 0.000001 20 H s : -0.000002 s : -0.000002 21 O s : 0.000010 s : 0.000010 pz : 0.000063 p : 0.000129 px : 0.000025 py : 0.000041 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 22 O s : 0.000006 s : 0.000006 pz : 0.000046 p : 0.000065 px : 0.000020 py : -0.000000 dz2 : 0.000001 d : 0.000001 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 23 C s : -0.000004 s : -0.000004 pz : -0.000002 p : -0.000004 px : -0.000003 py : 0.000001 dz2 : 0.000000 d : 0.000001 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 24 H s : 0.000007 s : 0.000007 25 H s : 0.000006 s : 0.000006 26 H s : -0.000000 s : -0.000000 27 O s : 0.000001 s : 0.000001 pz : 0.000034 p : 0.000127 px : 0.000081 py : 0.000013 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 28 C s : -0.000245 s : -0.000245 pz : 0.000598 p : 0.003839 px : 0.001608 py : 0.001633 dz2 : 0.000020 d : 0.000546 dxz : 0.000095 dyz : 0.000034 dx2y2 : -0.000006 dxy : 0.000403 29 C s : 0.000676 s : 0.000676 pz : 0.000489 p : 0.001417 px : 0.000629 py : 0.000300 dz2 : 0.000009 d : 0.000135 dxz : 0.000104 dyz : 0.000003 dx2y2 : 0.000019 dxy : 0.000001 30 C s : -0.000012 s : -0.000012 pz : 0.000820 p : 0.004594 px : 0.001924 py : 0.001850 dz2 : 0.000023 d : 0.000534 dxz : 0.000113 dyz : 0.000033 dx2y2 : 0.000001 dxy : 0.000364 31 C s : 0.001038 s : 0.001038 pz : 0.001723 p : 0.001321 px : -0.000592 py : 0.000190 dz2 : 0.000021 d : 0.000581 dxz : 0.000118 dyz : 0.000055 dx2y2 : 0.000360 dxy : 0.000027 32 C s : -0.000025 s : -0.000025 pz : -0.000408 p : 0.001314 px : -0.000045 py : 0.001768 dz2 : 0.000005 d : 0.000079 dxz : -0.000004 dyz : 0.000056 dx2y2 : 0.000000 dxy : 0.000022 33 C s : 0.000328 s : 0.000328 pz : 0.001686 p : 0.002029 px : 0.000045 py : 0.000298 dz2 : -0.000004 d : -0.000008 dxz : -0.000006 dyz : -0.000002 dx2y2 : 0.000003 dxy : 0.000001 34 C s : -0.000091 s : -0.000091 pz : -0.000245 p : 0.000615 px : -0.000046 py : 0.000905 dz2 : 0.000002 d : 0.000119 dxz : 0.000001 dyz : 0.000003 dx2y2 : 0.000071 dxy : 0.000042 35 H s : 0.001094 s : 0.001094 36 H s : -0.000192 s : -0.000192 37 H s : 0.003265 s : 0.003265 38 C s : -0.000157 s : -0.000157 pz : -0.000415 p : 0.000312 px : -0.000135 py : 0.000862 dz2 : 0.000006 d : 0.000117 dxz : 0.000002 dyz : 0.000004 dx2y2 : 0.000061 dxy : 0.000044 39 C s : 0.000430 s : 0.000430 pz : 0.001906 p : 0.002659 px : 0.000325 py : 0.000429 dz2 : -0.000006 d : -0.000012 dxz : -0.000005 dyz : -0.000003 dx2y2 : 0.000004 dxy : -0.000002 40 C s : -0.000068 s : -0.000068 pz : -0.000539 p : 0.000997 px : -0.000091 py : 0.001628 dz2 : 0.000004 d : 0.000087 dxz : -0.000002 dyz : 0.000065 dx2y2 : -0.000000 dxy : 0.000021 41 C s : 0.000306 s : 0.000306 pz : 0.001998 p : 0.001685 px : -0.000346 py : 0.000032 dz2 : 0.000017 d : 0.000536 dxz : 0.000126 dyz : 0.000066 dx2y2 : 0.000312 dxy : 0.000014 42 H s : 0.003175 s : 0.003175 43 H s : -0.000243 s : -0.000243 44 H s : 0.000832 s : 0.000832 45 H s : 0.001024 s : 0.001024 46 H s : 0.000814 s : 0.000814 47 H s : 0.001698 s : 0.001698 48 H s : 0.000071 s : 0.000071 49 H s : 0.002656 s : 0.002656 50 H s : -0.000055 s : -0.000055 51 H s : 0.001125 s : 0.001125 52 C s : -0.000595 s : -0.000595 pz : -0.000374 p : 0.000530 px : -0.000545 py : 0.001449 dz2 : 0.000003 d : 0.000457 dxz : 0.000031 dyz : 0.000002 dx2y2 : 0.000117 dxy : 0.000305 53 H s : 0.002864 s : 0.002864 54 C s : 0.000723 s : 0.000723 pz : -0.001102 p : -0.000253 px : 0.000945 py : -0.000095 dz2 : 0.000112 d : 0.000146 dxz : 0.000094 dyz : -0.000002 dx2y2 : -0.000054 dxy : -0.000004 55 H s : 0.001166 s : 0.001166 56 H s : -0.000212 s : -0.000212 57 H s : 0.001368 s : 0.001368 58 C s : -0.000201 s : -0.000201 pz : 0.002070 p : 0.006527 px : 0.001089 py : 0.003368 dz2 : 0.000124 d : 0.000563 dxz : 0.000348 dyz : 0.000101 dx2y2 : 0.000001 dxy : -0.000010 59 H s : 0.000876 s : 0.000876 60 H s : 0.000203 s : 0.000203 61 C s : -0.000270 s : -0.000270 pz : -0.000353 p : -0.001056 px : 0.000489 py : -0.001193 dz2 : 0.000042 d : 0.000173 dxz : 0.000051 dyz : 0.000006 dx2y2 : 0.000043 dxy : 0.000033 62 C s : 0.000976 s : 0.000976 pz : 0.000246 p : 0.006696 px : 0.001059 py : 0.005391 dz2 : -0.000001 d : -0.000042 dxz : -0.000006 dyz : -0.000014 dx2y2 : -0.000009 dxy : -0.000011 63 C s : -0.000517 s : -0.000517 pz : -0.000252 p : -0.002169 px : 0.000182 py : -0.002099 dz2 : 0.000004 d : 0.000163 dxz : 0.000074 dyz : 0.000027 dx2y2 : 0.000019 dxy : 0.000039 64 C s : 0.000500 s : 0.000500 pz : 0.000686 p : 0.004947 px : 0.000338 py : 0.003923 dz2 : 0.000290 d : 0.000319 dxz : 0.000011 dyz : 0.000012 dx2y2 : -0.000021 dxy : 0.000028 65 H s : 0.001432 s : 0.001432 66 H s : -0.000506 s : -0.000506 67 H s : 0.000995 s : 0.000995 68 H s : 0.004460 s : 0.004460 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.400607 3.854370 1 O : -0.421034 0.790750 2 N : -0.693640 0.066800 3 N : -0.530636 0.066016 4 N : -0.527522 0.062875 5 N : -0.534339 0.063992 6 N : -0.749279 0.032260 7 C : 0.166119 0.001162 8 C : -0.088330 0.000367 9 C : 0.119960 0.000501 10 C : -0.086339 0.000154 11 O : -0.121032 0.000561 12 C : 0.082871 -0.000001 13 C : 0.071501 -0.000300 14 C : 0.086907 -0.000011 15 C : 0.072453 0.000001 16 O : -0.057545 0.000073 17 C : -0.201102 0.000009 18 H : 0.132403 0.000002 19 H : 0.134976 0.000001 20 H : 0.139069 -0.000001 21 O : -0.181105 0.000168 22 O : -0.065222 0.000120 23 C : -0.201479 0.000008 24 H : 0.134259 0.000003 25 H : 0.138834 0.000003 26 H : 0.131922 0.000001 27 O : -0.173705 0.000147 28 C : 0.273926 0.004218 29 C : 0.080269 0.001185 30 C : 0.271984 0.004497 31 C : 0.232992 0.002329 32 C : -0.096405 0.001779 33 C : -0.059840 0.002076 34 C : -0.096187 0.001190 35 H : 0.155572 0.000766 36 H : 0.157127 -0.000103 37 H : 0.170357 0.001851 38 C : -0.093553 0.000967 39 C : -0.061400 0.002626 40 C : -0.097520 0.001444 41 C : 0.230385 0.002416 42 H : 0.165390 0.001613 43 H : 0.156435 -0.000131 44 H : 0.157883 0.000599 45 H : 0.154982 0.000730 46 H : 0.158339 0.000580 47 H : 0.145207 0.001158 48 H : 0.160985 0.000127 49 H : 0.160060 0.002251 50 H : 0.164803 0.000167 51 H : 0.144097 0.000716 52 C : 0.168601 0.001136 53 H : 0.157818 0.002430 54 C : -0.025586 -0.000763 55 H : 0.164631 0.000192 56 H : 0.138821 0.000231 57 H : 0.164561 0.000271 58 C : 0.278968 0.007221 59 H : 0.150883 0.000756 60 H : 0.177353 0.000179 61 C : -0.098901 0.000149 62 C : -0.058022 0.006238 63 C : -0.104964 -0.001283 64 C : 0.225431 0.004887 65 H : 0.156392 0.000948 66 H : 0.155552 -0.000279 67 H : 0.157062 0.000720 68 H : 0.177148 0.001880 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.312570 s : 6.312570 pz : 4.329878 p : 12.935659 px : 4.305046 py : 4.300735 dz2 : 1.592940 d : 7.128514 dxz : 1.484875 dyz : 1.462330 dx2y2 : 1.432978 dxy : 1.155390 f0 : 0.009249 f : 0.023679 f+1 : 0.004297 f-1 : 0.004553 f+2 : 0.001274 f-2 : 0.000272 f+3 : 0.002600 f-3 : 0.001433 g0 : 0.000089 g : 0.000185 g+1 : 0.000037 g-1 : 0.000029 g+2 : 0.000007 g-2 : 0.000004 g+3 : 0.000005 g-3 : 0.000002 g+4 : 0.000006 g-4 : 0.000007 1 O s : 3.654821 s : 3.654821 pz : 1.651064 p : 4.732104 px : 1.549992 py : 1.531049 dz2 : 0.016310 d : 0.031912 dxz : 0.007568 dyz : 0.007136 dx2y2 : 0.000534 dxy : 0.000364 f0 : 0.001041 f : 0.002197 f+1 : 0.000544 f-1 : 0.000506 f+2 : 0.000056 f-2 : 0.000046 f+3 : 0.000002 f-3 : 0.000002 2 N s : 3.203960 s : 3.203960 pz : 1.310206 p : 4.159043 px : 1.581957 py : 1.266879 dz2 : 0.060164 d : 0.309029 dxz : 0.051037 dyz : 0.086895 dx2y2 : 0.063066 dxy : 0.047866 f0 : 0.002539 f : 0.021608 f+1 : 0.002410 f-1 : 0.004550 f+2 : 0.003121 f-2 : 0.003448 f+3 : 0.002482 f-3 : 0.003060 3 N s : 3.223201 s : 3.223201 pz : 1.252759 p : 4.023415 px : 1.319031 py : 1.451625 dz2 : 0.035252 d : 0.259626 dxz : 0.051498 dyz : 0.034857 dx2y2 : 0.072168 dxy : 0.065851 f0 : 0.002410 f : 0.024393 f+1 : 0.002646 f-1 : 0.002150 f+2 : 0.003877 f-2 : 0.003406 f+3 : 0.004364 f-3 : 0.005541 4 N s : 3.219483 s : 3.219483 pz : 1.308436 p : 4.027413 px : 1.442628 py : 1.276348 dz2 : 0.081222 d : 0.256652 dxz : 0.078528 dyz : 0.053654 dx2y2 : 0.023164 dxy : 0.020084 f0 : 0.005900 f : 0.023976 f+1 : 0.006089 f-1 : 0.003257 f+2 : 0.003502 f-2 : 0.003266 f+3 : 0.000962 f-3 : 0.000998 5 N s : 3.226133 s : 3.226133 pz : 1.258536 p : 4.024846 px : 1.314580 py : 1.451730 dz2 : 0.038609 d : 0.258951 dxz : 0.052830 dyz : 0.036545 dx2y2 : 0.068400 dxy : 0.062568 f0 : 0.002452 f : 0.024408 f+1 : 0.002762 f-1 : 0.002334 f+2 : 0.004131 f-2 : 0.003573 f+3 : 0.004238 f-3 : 0.004919 6 N s : 3.221548 s : 3.221548 pz : 1.620014 p : 4.197706 px : 1.282092 py : 1.295600 dz2 : 0.042185 d : 0.307410 dxz : 0.044973 dyz : 0.054292 dx2y2 : 0.086684 dxy : 0.079276 f0 : 0.001598 f : 0.022615 f+1 : 0.002442 f-1 : 0.003071 f+2 : 0.003747 f-2 : 0.003460 f+3 : 0.003162 f-3 : 0.005135 7 C s : 2.797022 s : 2.797022 pz : 0.955931 p : 2.909274 px : 1.059210 py : 0.894132 dz2 : 0.031123 d : 0.127586 dxz : 0.012325 dyz : 0.030092 dx2y2 : 0.031700 dxy : 0.022346 8 C s : 2.858093 s : 2.858093 pz : 1.021977 p : 3.118248 px : 1.053449 py : 1.042822 dz2 : 0.023869 d : 0.111989 dxz : 0.020197 dyz : 0.022293 dx2y2 : 0.025341 dxy : 0.020289 9 C s : 2.859965 s : 2.859965 pz : 0.917750 p : 2.792315 px : 0.858360 py : 1.016205 dz2 : 0.041585 d : 0.227760 dxz : 0.036881 dyz : 0.068795 dx2y2 : 0.030607 dxy : 0.049891 10 C s : 2.860395 s : 2.860395 pz : 1.023276 p : 3.115186 px : 1.051753 py : 1.040157 dz2 : 0.022808 d : 0.110758 dxz : 0.020787 dyz : 0.021107 dx2y2 : 0.024261 dxy : 0.021796 11 O s : 3.542426 s : 3.542426 pz : 1.403929 p : 4.546248 px : 1.373065 py : 1.769254 dz2 : 0.008187 d : 0.032357 dxz : 0.012626 dyz : 0.004635 dx2y2 : 0.003862 dxy : 0.003047 12 C s : 2.835220 s : 2.835220 pz : 0.909485 p : 2.774078 px : 0.919356 py : 0.945237 dz2 : 0.046520 d : 0.307831 dxz : 0.070778 dyz : 0.041160 dx2y2 : 0.086716 dxy : 0.062657 13 C s : 2.831639 s : 2.831639 pz : 1.060650 p : 2.980477 px : 0.950017 py : 0.969810 dz2 : 0.034449 d : 0.116383 dxz : 0.012522 dyz : 0.017937 dx2y2 : 0.027869 dxy : 0.023605 14 C s : 2.835403 s : 2.835403 pz : 0.873411 p : 2.769634 px : 0.971888 py : 0.924335 dz2 : 0.047823 d : 0.308055 dxz : 0.088775 dyz : 0.032171 dx2y2 : 0.063105 dxy : 0.076181 15 C s : 2.831018 s : 2.831018 pz : 1.064116 p : 2.981443 px : 0.975428 py : 0.941898 dz2 : 0.032091 d : 0.115086 dxz : 0.010892 dyz : 0.020580 dx2y2 : 0.026157 dxy : 0.025366 16 O s : 3.437681 s : 3.437681 pz : 1.462040 p : 4.585322 px : 1.637546 py : 1.485736 dz2 : 0.005674 d : 0.034542 dxz : 0.009922 dyz : 0.006801 dx2y2 : 0.005340 dxy : 0.006805 17 C s : 2.973487 s : 2.973487 pz : 1.051198 p : 3.113276 px : 1.130142 py : 0.931936 dz2 : 0.008127 d : 0.114340 dxz : 0.028319 dyz : 0.034240 dx2y2 : 0.025139 dxy : 0.018515 18 H s : 0.867597 s : 0.867597 19 H s : 0.865024 s : 0.865024 20 H s : 0.860931 s : 0.860931 21 O s : 3.540142 s : 3.540142 pz : 1.579060 p : 4.609318 px : 1.456093 py : 1.574166 dz2 : 0.004250 d : 0.031645 dxz : 0.006790 dyz : 0.001614 dx2y2 : 0.009487 dxy : 0.009504 22 O s : 3.435765 s : 3.435765 pz : 1.654940 p : 4.594998 px : 1.348898 py : 1.591160 dz2 : 0.004508 d : 0.034459 dxz : 0.007910 dyz : 0.004026 dx2y2 : 0.011120 dxy : 0.006896 23 C s : 2.973180 s : 2.973180 pz : 1.089602 p : 3.113467 px : 1.037304 py : 0.986561 dz2 : 0.028420 d : 0.114832 dxz : 0.018110 dyz : 0.016685 dx2y2 : 0.026664 dxy : 0.024953 24 H s : 0.865741 s : 0.865741 25 H s : 0.861166 s : 0.861166 26 H s : 0.868078 s : 0.868078 27 O s : 3.542243 s : 3.542243 pz : 1.432409 p : 4.599753 px : 1.664477 py : 1.502867 dz2 : 0.005738 d : 0.031710 dxz : 0.006547 dyz : 0.009410 dx2y2 : 0.003990 dxy : 0.006025 28 C s : 2.753287 s : 2.753287 pz : 0.892625 p : 2.828649 px : 0.935279 py : 1.000745 dz2 : 0.012995 d : 0.144138 dxz : 0.021901 dyz : 0.020204 dx2y2 : 0.038923 dxy : 0.050115 29 C s : 2.823535 s : 2.823535 pz : 1.044776 p : 2.982791 px : 0.856695 py : 1.081320 dz2 : 0.024101 d : 0.113405 dxz : 0.031318 dyz : 0.009709 dx2y2 : 0.030662 dxy : 0.017616 30 C s : 2.753158 s : 2.753158 pz : 0.896766 p : 2.830445 px : 0.933135 py : 1.000544 dz2 : 0.013683 d : 0.144413 dxz : 0.022502 dyz : 0.021542 dx2y2 : 0.037698 dxy : 0.048989 31 C s : 2.797518 s : 2.797518 pz : 0.877003 p : 2.842705 px : 0.991470 py : 0.974232 dz2 : 0.010964 d : 0.126785 dxz : 0.012733 dyz : 0.023940 dx2y2 : 0.046716 dxy : 0.032432 32 C s : 2.898044 s : 2.898044 pz : 0.983185 p : 3.110269 px : 1.066735 py : 1.060349 dz2 : 0.007097 d : 0.088092 dxz : 0.012386 dyz : 0.011760 dx2y2 : 0.025779 dxy : 0.031069 33 C s : 2.902025 s : 2.902025 pz : 0.936716 p : 3.066407 px : 1.063714 py : 1.065976 dz2 : 0.010132 d : 0.091408 dxz : 0.014937 dyz : 0.009617 dx2y2 : 0.027459 dxy : 0.029264 34 C s : 2.895751 s : 2.895751 pz : 0.995527 p : 3.112117 px : 1.063606 py : 1.052985 dz2 : 0.008017 d : 0.088319 dxz : 0.009668 dyz : 0.014651 dx2y2 : 0.031094 dxy : 0.024888 35 H s : 0.844428 s : 0.844428 36 H s : 0.842873 s : 0.842873 37 H s : 0.829643 s : 0.829643 38 C s : 2.896914 s : 2.896914 pz : 0.997903 p : 3.108338 px : 1.060657 py : 1.049778 dz2 : 0.008645 d : 0.088301 dxz : 0.011240 dyz : 0.015603 dx2y2 : 0.029011 dxy : 0.023802 39 C s : 2.902014 s : 2.902014 pz : 0.949856 p : 3.067918 px : 1.056305 py : 1.061757 dz2 : 0.011204 d : 0.091468 dxz : 0.015989 dyz : 0.010829 dx2y2 : 0.026087 dxy : 0.027359 40 C s : 2.898041 s : 2.898041 pz : 0.991715 p : 3.111284 px : 1.062199 py : 1.057370 dz2 : 0.007498 d : 0.088195 dxz : 0.013411 dyz : 0.013250 dx2y2 : 0.024605 dxy : 0.029430 41 C s : 2.797012 s : 2.797012 pz : 0.883524 p : 2.845643 px : 0.986263 py : 0.975857 dz2 : 0.012153 d : 0.126960 dxz : 0.014776 dyz : 0.025320 dx2y2 : 0.043673 dxy : 0.031037 42 H s : 0.834610 s : 0.834610 43 H s : 0.843565 s : 0.843565 44 H s : 0.842117 s : 0.842117 45 H s : 0.845018 s : 0.845018 46 H s : 0.841661 s : 0.841661 47 H s : 0.854793 s : 0.854793 48 H s : 0.839015 s : 0.839015 49 H s : 0.839940 s : 0.839940 50 H s : 0.835197 s : 0.835197 51 H s : 0.855903 s : 0.855903 52 C s : 2.797062 s : 2.797062 pz : 0.950391 p : 2.907011 px : 1.062540 py : 0.894080 dz2 : 0.029856 d : 0.127325 dxz : 0.013847 dyz : 0.030850 dx2y2 : 0.029678 dxy : 0.023095 53 H s : 0.842182 s : 0.842182 54 C s : 2.872773 s : 2.872773 pz : 0.914527 p : 3.059230 px : 1.026703 py : 1.118000 dz2 : 0.019653 d : 0.093583 dxz : 0.018512 dyz : 0.025264 dx2y2 : 0.025979 dxy : 0.004174 55 H s : 0.835369 s : 0.835369 56 H s : 0.861179 s : 0.861179 57 H s : 0.835439 s : 0.835439 58 C s : 2.756942 s : 2.756942 pz : 0.940153 p : 2.819574 px : 0.992825 py : 0.886596 dz2 : 0.038962 d : 0.144516 dxz : 0.050857 dyz : 0.024315 dx2y2 : 0.015538 dxy : 0.014842 59 H s : 0.849117 s : 0.849117 60 H s : 0.822647 s : 0.822647 61 C s : 2.895490 s : 2.895490 pz : 1.078293 p : 3.115913 px : 1.045864 py : 0.991756 dz2 : 0.027672 d : 0.087498 dxz : 0.025696 dyz : 0.007654 dx2y2 : 0.013332 dxy : 0.013145 62 C s : 2.902525 s : 2.902525 pz : 1.087165 p : 3.063608 px : 1.055562 py : 0.920881 dz2 : 0.029631 d : 0.091888 dxz : 0.029242 dyz : 0.015762 dx2y2 : 0.008846 dxy : 0.008408 63 C s : 2.897234 s : 2.897234 pz : 1.081287 p : 3.119524 px : 1.056916 py : 0.981321 dz2 : 0.024301 d : 0.088206 dxz : 0.032547 dyz : 0.011071 dx2y2 : 0.010448 dxy : 0.009839 64 C s : 2.800572 s : 2.800572 pz : 0.999787 p : 2.848037 px : 0.974969 py : 0.873281 dz2 : 0.038752 d : 0.125961 dxz : 0.036986 dyz : 0.010052 dx2y2 : 0.020169 dxy : 0.020001 65 H s : 0.843608 s : 0.843608 66 H s : 0.844448 s : 0.844448 67 H s : 0.842938 s : 0.842938 68 H s : 0.822852 s : 0.822852 SPIN 0 Fes : 0.014770 s : 0.014770 pz : 0.036107 p : 0.045543 px : 0.001697 py : 0.007739 dz2 : 0.667354 d : 3.790441 dxz : 0.680646 dyz : 0.676203 dx2y2 : 0.831065 dxy : 0.935173 f0 : 0.000594 f : 0.003569 f+1 : 0.001183 f-1 : 0.001306 f+2 : 0.000166 f-2 : 0.000025 f+3 : 0.000227 f-3 : 0.000068 g0 : 0.000020 g : 0.000047 g+1 : 0.000011 g-1 : 0.000012 g+2 : 0.000002 g-2 : 0.000002 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.012174 s : 0.012174 pz : 0.167791 p : 0.769156 px : 0.285746 py : 0.315620 dz2 : 0.004033 d : 0.008543 dxz : 0.002177 dyz : 0.001848 dx2y2 : 0.000263 dxy : 0.000223 f0 : 0.000392 f : 0.000877 f+1 : 0.000223 f-1 : 0.000190 f+2 : 0.000035 f-2 : 0.000036 f+3 : 0.000000 f-3 : 0.000001 2 N s : 0.009621 s : 0.009621 pz : 0.005595 p : 0.052274 px : 0.044603 py : 0.002076 dz2 : 0.000359 d : 0.004681 dxz : 0.002060 dyz : 0.000064 dx2y2 : 0.001745 dxy : 0.000453 f0 : 0.000015 f : 0.000225 f+1 : 0.000048 f-1 : 0.000007 f+2 : 0.000086 f-2 : 0.000002 f+3 : 0.000050 f-3 : 0.000017 3 N s : 0.013391 s : 0.013391 pz : 0.005013 p : 0.045394 px : 0.009888 py : 0.030493 dz2 : 0.001550 d : 0.006843 dxz : 0.000472 dyz : 0.000582 dx2y2 : 0.002117 dxy : 0.002120 f0 : 0.000020 f : 0.000388 f+1 : 0.000010 f-1 : 0.000023 f+2 : 0.000044 f-2 : 0.000010 f+3 : 0.000143 f-3 : 0.000139 4 N s : 0.012127 s : 0.012127 pz : 0.004917 p : 0.040821 px : 0.027674 py : 0.008229 dz2 : 0.000516 d : 0.009485 dxz : 0.002322 dyz : 0.000260 dx2y2 : 0.003728 dxy : 0.002660 f0 : 0.000079 f : 0.000442 f+1 : 0.000065 f-1 : 0.000028 f+2 : 0.000087 f-2 : 0.000043 f+3 : 0.000072 f-3 : 0.000066 5 N s : 0.013141 s : 0.013141 pz : 0.004767 p : 0.044197 px : 0.008979 py : 0.030451 dz2 : 0.001555 d : 0.006313 dxz : 0.000441 dyz : 0.000605 dx2y2 : 0.002044 dxy : 0.001667 f0 : 0.000018 f : 0.000341 f+1 : 0.000011 f-1 : 0.000028 f+2 : 0.000035 f-2 : 0.000014 f+3 : 0.000108 f-3 : 0.000126 6 N s : 0.006600 s : 0.006600 pz : 0.020662 p : 0.023848 px : 0.001690 py : 0.001496 dz2 : 0.001205 d : 0.001742 dxz : 0.000256 dyz : 0.000334 dx2y2 : -0.000070 dxy : 0.000016 f0 : 0.000053 f : 0.000071 f+1 : 0.000003 f-1 : 0.000018 f+2 : -0.000001 f-2 : -0.000005 f+3 : 0.000002 f-3 : 0.000002 7 C s : -0.000064 s : -0.000064 pz : -0.000313 p : 0.000017 px : -0.000404 py : 0.000734 dz2 : 0.000018 d : 0.001209 dxz : 0.000054 dyz : 0.000061 dx2y2 : 0.000371 dxy : 0.000706 8 C s : 0.000146 s : 0.000146 pz : 0.000114 p : 0.000206 px : 0.000062 py : 0.000030 dz2 : 0.000004 d : 0.000014 dxz : -0.000014 dyz : 0.000030 dx2y2 : -0.000004 dxy : -0.000002 9 C s : 0.000058 s : 0.000058 pz : 0.000102 p : 0.000360 px : 0.000190 py : 0.000067 dz2 : 0.000065 d : 0.000082 dxz : 0.000013 dyz : -0.000002 dx2y2 : 0.000002 dxy : 0.000005 10 C s : 0.000036 s : 0.000036 pz : 0.000148 p : 0.000105 px : -0.000046 py : 0.000003 dz2 : -0.000003 d : 0.000013 dxz : -0.000004 dyz : 0.000023 dx2y2 : -0.000010 dxy : 0.000005 11 O s : 0.000017 s : 0.000017 pz : 0.000095 p : 0.000542 px : 0.000327 py : 0.000120 dz2 : 0.000000 d : 0.000002 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : -0.000012 s : -0.000012 pz : 0.000038 p : 0.000013 px : 0.000013 py : -0.000038 dz2 : 0.000002 d : -0.000001 dxz : 0.000001 dyz : -0.000001 dx2y2 : -0.000002 dxy : -0.000001 13 C s : -0.000140 s : -0.000140 pz : -0.000223 p : -0.000710 px : -0.000217 py : -0.000269 dz2 : 0.000186 d : 0.000550 dxz : 0.000081 dyz : 0.000247 dx2y2 : 0.000017 dxy : 0.000019 14 C s : -0.000022 s : -0.000022 pz : 0.000035 p : 0.000015 px : 0.000027 py : -0.000048 dz2 : -0.000001 d : -0.000004 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000002 dxy : 0.000001 15 C s : -0.000111 s : -0.000111 pz : 0.000019 p : -0.000279 px : -0.000108 py : -0.000189 dz2 : 0.000047 d : 0.000391 dxz : 0.000021 dyz : 0.000292 dx2y2 : 0.000011 dxy : 0.000019 16 O s : 0.000018 s : 0.000018 pz : 0.000003 p : 0.000055 px : 0.000047 py : 0.000006 dz2 : 0.000000 d : 0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000001 17 C s : 0.000004 s : 0.000004 pz : 0.000004 p : 0.000005 px : 0.000002 py : -0.000001 dz2 : 0.000000 d : 0.000001 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 H s : 0.000002 s : 0.000002 19 H s : 0.000001 s : 0.000001 20 H s : -0.000001 s : -0.000001 21 O s : 0.000024 s : 0.000024 pz : 0.000075 p : 0.000143 px : 0.000023 py : 0.000045 dz2 : 0.000001 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 22 O s : 0.000025 s : 0.000025 pz : 0.000073 p : 0.000094 px : 0.000017 py : 0.000005 dz2 : 0.000001 d : 0.000001 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000000 23 C s : 0.000002 s : 0.000002 pz : 0.000002 p : 0.000004 px : 0.000001 py : 0.000001 dz2 : 0.000001 d : 0.000002 dxz : 0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000000 24 H s : 0.000003 s : 0.000003 25 H s : 0.000003 s : 0.000003 26 H s : 0.000001 s : 0.000001 27 O s : 0.000013 s : 0.000013 pz : 0.000030 p : 0.000134 px : 0.000085 py : 0.000019 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 28 C s : 0.000091 s : 0.000091 pz : 0.000796 p : 0.002561 px : 0.001906 py : -0.000141 dz2 : 0.000108 d : 0.001567 dxz : 0.000194 dyz : 0.000112 dx2y2 : -0.000006 dxy : 0.001159 29 C s : -0.000084 s : -0.000084 pz : 0.000273 p : 0.000819 px : 0.000414 py : 0.000133 dz2 : 0.000031 d : 0.000449 dxz : 0.000332 dyz : 0.000020 dx2y2 : 0.000053 dxy : 0.000013 30 C s : 0.000075 s : 0.000075 pz : 0.001181 p : 0.002899 px : 0.001960 py : -0.000242 dz2 : 0.000121 d : 0.001523 dxz : 0.000211 dyz : 0.000116 dx2y2 : -0.000006 dxy : 0.001082 31 C s : -0.000299 s : -0.000299 pz : 0.001650 p : 0.000991 px : 0.000121 py : -0.000780 dz2 : 0.000061 d : 0.001637 dxz : 0.000168 dyz : 0.000254 dx2y2 : 0.001091 dxy : 0.000063 32 C s : 0.000460 s : 0.000460 pz : -0.000305 p : 0.001117 px : 0.000056 py : 0.001366 dz2 : 0.000011 d : 0.000203 dxz : -0.000009 dyz : 0.000153 dx2y2 : 0.000006 dxy : 0.000042 33 C s : 0.000157 s : 0.000157 pz : 0.001566 p : 0.001936 px : 0.000111 py : 0.000260 dz2 : -0.000006 d : -0.000017 dxz : -0.000016 dyz : -0.000001 dx2y2 : 0.000005 dxy : -0.000000 34 C s : 0.000384 s : 0.000384 pz : -0.000167 p : 0.000490 px : -0.000050 py : 0.000707 dz2 : 0.000002 d : 0.000315 dxz : 0.000005 dyz : 0.000016 dx2y2 : 0.000146 dxy : 0.000147 35 H s : 0.000766 s : 0.000766 36 H s : -0.000103 s : -0.000103 37 H s : 0.001851 s : 0.001851 38 C s : 0.000364 s : 0.000364 pz : -0.000309 p : 0.000286 px : -0.000118 py : 0.000712 dz2 : 0.000010 d : 0.000317 dxz : 0.000007 dyz : 0.000019 dx2y2 : 0.000124 dxy : 0.000157 39 C s : 0.000166 s : 0.000166 pz : 0.001790 p : 0.002488 px : 0.000326 py : 0.000372 dz2 : -0.000010 d : -0.000028 dxz : -0.000013 dyz : -0.000003 dx2y2 : 0.000006 dxy : -0.000007 40 C s : 0.000398 s : 0.000398 pz : -0.000400 p : 0.000821 px : -0.000008 py : 0.001229 dz2 : 0.000006 d : 0.000225 dxz : -0.000003 dyz : 0.000176 dx2y2 : 0.000004 dxy : 0.000042 41 C s : -0.000400 s : -0.000400 pz : 0.002186 p : 0.001272 px : 0.000071 py : -0.000984 dz2 : 0.000049 d : 0.001544 dxz : 0.000182 dyz : 0.000298 dx2y2 : 0.000970 dxy : 0.000045 42 H s : 0.001613 s : 0.001613 43 H s : -0.000131 s : -0.000131 44 H s : 0.000599 s : 0.000599 45 H s : 0.000730 s : 0.000730 46 H s : 0.000580 s : 0.000580 47 H s : 0.001158 s : 0.001158 48 H s : 0.000127 s : 0.000127 49 H s : 0.002251 s : 0.002251 50 H s : 0.000167 s : 0.000167 51 H s : 0.000716 s : 0.000716 52 C s : -0.000089 s : -0.000089 pz : -0.000343 p : -0.000014 px : -0.000435 py : 0.000763 dz2 : 0.000014 d : 0.001239 dxz : 0.000082 dyz : 0.000087 dx2y2 : 0.000260 dxy : 0.000796 53 H s : 0.002430 s : 0.002430 54 C s : -0.000740 s : -0.000740 pz : -0.000412 p : -0.000566 px : -0.000075 py : -0.000079 dz2 : 0.000222 d : 0.000543 dxz : 0.000325 dyz : 0.000002 dx2y2 : -0.000001 dxy : -0.000006 55 H s : 0.000192 s : 0.000192 56 H s : 0.000231 s : 0.000231 57 H s : 0.000271 s : 0.000271 58 C s : -0.000060 s : -0.000060 pz : 0.002104 p : 0.005752 px : 0.000368 py : 0.003280 dz2 : 0.000146 d : 0.001529 dxz : 0.001072 dyz : 0.000292 dx2y2 : 0.000033 dxy : -0.000013 59 H s : 0.000756 s : 0.000756 60 H s : 0.000179 s : 0.000179 61 C s : 0.000440 s : 0.000440 pz : -0.000145 p : -0.000738 px : 0.000449 py : -0.001043 dz2 : 0.000092 d : 0.000447 dxz : 0.000168 dyz : 0.000022 dx2y2 : 0.000084 dxy : 0.000081 62 C s : 0.000327 s : 0.000327 pz : 0.000172 p : 0.006017 px : 0.000896 py : 0.004949 dz2 : -0.000004 d : -0.000106 dxz : -0.000024 dyz : -0.000040 dx2y2 : -0.000018 dxy : -0.000020 63 C s : -0.000037 s : -0.000037 pz : -0.000079 p : -0.001671 px : 0.000205 py : -0.001797 dz2 : 0.000027 d : 0.000425 dxz : 0.000194 dyz : 0.000063 dx2y2 : 0.000045 dxy : 0.000096 64 C s : -0.000592 s : -0.000592 pz : 0.001336 p : 0.004476 px : -0.000298 py : 0.003438 dz2 : 0.000709 d : 0.001003 dxz : 0.000097 dyz : 0.000022 dx2y2 : 0.000022 dxy : 0.000152 65 H s : 0.000948 s : 0.000948 66 H s : -0.000279 s : -0.000279 67 H s : 0.000720 s : 0.000720 68 H s : 0.001880 s : 0.001880 ***************************** * 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 25.2476 26.0000 0.7524 6.6796 3.4616 3.2180 1 O 8.7248 8.0000 -0.7248 2.0537 1.8064 0.2473 2 N 7.8308 7.0000 -0.8308 3.1882 3.1847 0.0035 3 N 7.3916 7.0000 -0.3916 3.1328 3.1295 0.0033 4 N 7.4101 7.0000 -0.4101 3.0588 3.0558 0.0030 5 N 7.3867 7.0000 -0.3867 3.0576 3.0543 0.0033 6 N 7.9516 7.0000 -0.9516 3.4604 3.4595 0.0009 7 C 5.7169 6.0000 0.2831 3.7051 3.7051 0.0000 8 C 6.4325 6.0000 -0.4325 3.7975 3.7975 0.0000 9 C 5.7666 6.0000 0.2334 4.1328 4.1328 0.0000 10 C 6.4779 6.0000 -0.4779 3.8050 3.8050 0.0000 11 O 8.1799 8.0000 -0.1799 2.3380 2.3380 0.0000 12 C 5.6746 6.0000 0.3254 4.2394 4.2394 0.0000 13 C 5.7449 6.0000 0.2551 3.8940 3.8940 0.0000 14 C 5.6615 6.0000 0.3385 4.2283 4.2283 0.0000 15 C 5.6701 6.0000 0.3299 3.8367 3.8367 0.0000 16 O 8.2720 8.0000 -0.2720 2.2903 2.2903 0.0000 17 C 6.1379 6.0000 -0.1379 3.8128 3.8128 0.0000 18 H 0.8532 1.0000 0.1468 0.9600 0.9600 0.0000 19 H 0.8471 1.0000 0.1529 0.9550 0.9550 0.0000 20 H 0.8402 1.0000 0.1598 0.9505 0.9505 0.0000 21 O 8.2511 8.0000 -0.2511 2.2598 2.2598 0.0000 22 O 8.2884 8.0000 -0.2884 2.2590 2.2590 0.0000 23 C 6.1372 6.0000 -0.1372 3.8147 3.8147 0.0000 24 H 0.8478 1.0000 0.1522 0.9552 0.9552 0.0000 25 H 0.8421 1.0000 0.1579 0.9504 0.9504 0.0000 26 H 0.8512 1.0000 0.1488 0.9576 0.9576 0.0000 27 O 8.2355 8.0000 -0.2355 2.2746 2.2746 0.0000 28 C 5.8062 6.0000 0.1938 3.9535 3.9535 0.0000 29 C 5.7258 6.0000 0.2742 3.7730 3.7730 0.0000 30 C 5.8102 6.0000 0.1898 3.9697 3.9697 0.0000 31 C 5.9307 6.0000 0.0693 3.8834 3.8834 0.0000 32 C 6.0508 6.0000 -0.0508 3.6802 3.6802 0.0000 33 C 6.0224 6.0000 -0.0224 3.7356 3.7356 0.0000 34 C 6.1329 6.0000 -0.1329 3.7802 3.7802 0.0000 35 H 0.8917 1.0000 0.1083 0.9711 0.9711 0.0000 36 H 0.8738 1.0000 0.1262 0.9490 0.9490 0.0000 37 H 0.8663 1.0000 0.1337 0.9428 0.9428 0.0000 38 C 6.1174 6.0000 -0.1174 3.7724 3.7724 0.0000 39 C 6.0224 6.0000 -0.0224 3.7259 3.7259 0.0000 40 C 6.0544 6.0000 -0.0544 3.6852 3.6852 0.0000 41 C 5.9417 6.0000 0.0583 3.8875 3.8875 0.0000 42 H 0.8710 1.0000 0.1290 0.9497 0.9497 0.0000 43 H 0.8750 1.0000 0.1250 0.9489 0.9489 0.0000 44 H 0.8765 1.0000 0.1235 0.9523 0.9523 0.0000 45 H 0.8965 1.0000 0.1035 0.9807 0.9807 0.0000 46 H 0.8760 1.0000 0.1240 0.9521 0.9521 0.0000 47 H 0.8783 1.0000 0.1217 0.9698 0.9698 0.0000 48 H 0.8508 1.0000 0.1492 0.9626 0.9626 0.0000 49 H 0.8796 1.0000 0.1204 0.9878 0.9878 0.0000 50 H 0.8465 1.0000 0.1535 0.9609 0.9609 0.0000 51 H 0.8811 1.0000 0.1189 0.9783 0.9783 0.0000 52 C 5.6971 6.0000 0.3029 3.6830 3.6830 0.0000 53 H 0.8948 1.0000 0.1052 0.9956 0.9955 0.0000 54 C 5.9861 6.0000 0.0139 3.8310 3.8310 0.0000 55 H 0.8240 1.0000 0.1760 0.9498 0.9498 0.0000 56 H 0.8648 1.0000 0.1352 0.9520 0.9520 0.0000 57 H 0.8225 1.0000 0.1775 0.9486 0.9486 0.0000 58 C 5.8508 6.0000 0.1492 4.0510 4.0510 0.0000 59 H 0.8839 1.0000 0.1161 0.9743 0.9743 0.0000 60 H 0.8462 1.0000 0.1538 0.9590 0.9590 0.0000 61 C 6.1464 6.0000 -0.1464 3.7639 3.7639 0.0000 62 C 6.0173 6.0000 -0.0173 3.7297 3.7297 0.0000 63 C 6.0549 6.0000 -0.0549 3.6584 3.6584 0.0000 64 C 5.9605 6.0000 0.0395 3.8732 3.8732 0.0000 65 H 0.8939 1.0000 0.1061 0.9663 0.9663 0.0000 66 H 0.8765 1.0000 0.1235 0.9488 0.9488 0.0000 67 H 0.8783 1.0000 0.1217 0.9525 0.9525 0.0000 68 H 0.8524 1.0000 0.1476 0.9533 0.9533 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.7869 B( 0-Fe, 2-N ) : 0.1988 B( 0-Fe, 3-N ) : 0.3035 B( 0-Fe, 4-N ) : 0.3144 B( 0-Fe, 5-N ) : 0.2566 B( 2-N , 7-C ) : 0.9203 B( 2-N , 52-C ) : 0.9267 B( 2-N , 54-C ) : 1.0080 B( 3-N , 28-C ) : 1.3581 B( 3-N , 31-C ) : 1.4265 B( 4-N , 58-C ) : 1.3316 B( 4-N , 64-C ) : 1.3991 B( 5-N , 30-C ) : 1.3720 B( 5-N , 41-C ) : 1.4118 B( 6-N , 13-C ) : 1.0571 B( 6-N , 15-C ) : 1.0338 B( 6-N , 29-C ) : 1.0154 B( 7-C , 8-C ) : 0.9692 B( 7-C , 28-C ) : 0.9548 B( 7-C , 49-H ) : 0.8433 B( 8-C , 9-C ) : 0.9111 B( 8-C , 12-C ) : 0.8667 B( 8-C , 13-C ) : 1.0370 B( 9-C , 10-C ) : 0.9089 B( 9-C , 11-O ) : 2.2174 B( 10-C , 14-C ) : 0.8585 B( 10-C , 15-C ) : 1.0262 B( 10-C , 52-C ) : 0.9698 B( 12-C , 22-O ) : 1.2413 B( 12-C , 27-O ) : 2.0572 B( 13-C , 47-H ) : 0.8530 B( 13-C , 48-H ) : 0.8382 B( 14-C , 16-O ) : 1.2756 B( 14-C , 21-O ) : 2.0219 B( 15-C , 50-H ) : 0.8349 B( 15-C , 51-H ) : 0.8353 B( 16-O , 17-C ) : 0.8946 B( 17-C , 18-H ) : 0.9459 B( 17-C , 19-H ) : 0.9487 B( 17-C , 20-H ) : 0.9537 B( 22-O , 23-C ) : 0.8956 B( 23-C , 24-H ) : 0.9489 B( 23-C , 25-H ) : 0.9536 B( 23-C , 26-H ) : 0.9456 B( 28-C , 34-C ) : 1.3810 B( 29-C , 58-C ) : 1.0794 B( 29-C , 59-H ) : 0.8479 B( 29-C , 60-H ) : 0.8343 B( 30-C , 38-C ) : 1.3853 B( 30-C , 52-C ) : 0.9494 B( 31-C , 32-C ) : 1.3120 B( 31-C , 37-H ) : 0.9402 B( 32-C , 33-C ) : 1.3397 B( 32-C , 46-H ) : 0.9664 B( 33-C , 34-C ) : 1.3249 B( 33-C , 36-H ) : 0.9641 B( 34-C , 35-H ) : 0.9574 B( 38-C , 39-C ) : 1.3187 B( 38-C , 45-H ) : 0.9586 B( 39-C , 40-C ) : 1.3385 B( 39-C , 43-H ) : 0.9643 B( 40-C , 41-C ) : 1.3164 B( 40-C , 44-H ) : 0.9668 B( 41-C , 42-H ) : 0.9415 B( 52-C , 53-H ) : 0.8396 B( 54-C , 55-H ) : 0.8931 B( 54-C , 56-H ) : 0.8976 B( 54-C , 57-H ) : 0.8910 B( 58-C , 61-C ) : 1.3523 B( 61-C , 62-C ) : 1.3362 B( 61-C , 65-H ) : 0.9671 B( 62-C , 63-C ) : 1.3310 B( 62-C , 66-H ) : 0.9623 B( 63-C , 64-C ) : 1.3076 B( 63-C , 67-H ) : 0.9676 B( 64-C , 68-H ) : 0.9345 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 6 min 27 sec Total time .... 387.038 sec Sum of individual times .... 382.234 sec ( 98.8%) Fock matrix formation .... 360.294 sec ( 93.1%) Split-RI-J .... 44.959 sec ( 12.5% of F) Chain of spheres X .... 256.241 sec ( 71.1% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 20.586 sec ( 5.7% of F) Basis function eval. .... 2.294 sec ( 11.1% of XC) Density eval. .... 5.335 sec ( 25.9% of XC) XC-Functional eval. .... 0.315 sec ( 1.5% of XC) XC-Potential eval. .... 5.490 sec ( 26.7% of XC) Diagonalization .... 11.585 sec ( 3.0%) Density matrix formation .... 0.440 sec ( 0.1%) Population analysis .... 0.569 sec ( 0.1%) Initial guess .... 1.080 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 3.773 sec ( 1.0%) Grid generation .... 4.492 sec ( 1.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -3068.514326720372 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 025_Freq_O-.gbw Electron density file ... 025_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 1.321175, -0.006033 -2.175872) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -6.27082 1.53602 8.44780 Nuclear contribution : 4.53458 -2.05660 -9.45407 ----------------------------------------- Total Dipole Moment : -1.73624 -0.52058 -1.00627 ----------------------------------------- Magnitude (a.u.) : 2.07319 Magnitude (Debye) : 5.26962 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.003882 0.003360 0.002526 Rotational constants in MHz : 116.364773 100.723025 75.724786 Dipole components along the rotational axes: x,y,z [a.u.] : -1.168395 -0.063244 -1.711418 x,y,z [Debye]: -2.969823 -0.160754 -4.350080 ************************************************************ * 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 ... 69 Basis set dimensions ... 770 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 ( 642.5 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 3.2 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 5): done ( 0.4 sec) IBatch 2 (of 5): done ( 19.9 sec) IBatch 3 (of 5): done ( 19.8 sec) IBatch 4 (of 5): done ( 19.0 sec) IBatch 5 (of 5): done ( 18.2 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 5.5 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 5): IBatch 2 (of 5): IBatch 3 (of 5): IBatch 4 (of 5): IBatch 5 (of 5): done ( 4.2 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 4.6 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 290.8 sec) Exchange-correlation integral derivatives ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 311.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 6.9 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 7): IBatch 2 (of 7): IBatch 3 (of 7): IBatch 4 (of 7): IBatch 5 (of 7): IBatch 6 (of 7): IBatch 7 (of 7): done ( 758.4 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 11.3 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.2 sec) Transforming and finalizing RHSs ... done ( 41.8 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 5) CP-SCF ITERATION 0: ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- 2 total processes killed (some possibly by mpirun during cleanup) ORCA finished by error termination in SCF Hessian Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_scfhess_mpi 025_Freq_O-.scfhess.inp 025_Freq_O- [file orca_tools/qcmsg.cpp, line 458]: .... aborting the run ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 025_Freq_O-.inp | 1> #Calculationg Frequencies for [FeIV(O)(BP2)]2++e- Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 3300 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 1 6 | 12> Fe -0.23172800596638 0.13468268636814 0.33390341856435 newGTO "def2-TZVPP" end | 13> O -0.41057834804071 0.16542110869433 2.03851942485513 newGTO "def2-TZVP" end | 14> N 1.94982210566088 0.06553693396741 -0.26574933119441 newGTO "def2-TZVP" end | 15> N 0.37538425360123 2.22893083444863 0.17586103078215 newGTO "def2-TZVP" end | 16> N -2.27384645866664 -0.16294659442342 -0.25119240631496 newGTO "def2-TZVP" end | 17> N 0.29941019573375 -2.01267441801879 0.21471733621993 newGTO "def2-TZVP" end | 18> N -0.2760619401553 0.27832286631104 -2.1913536510292 newGTO "def2-TZVP" end | 19> C 2.30265564352574 1.31657935728564 -0.95616678214739 | 20> C 1.95048974246317 1.34002469429127 -2.46854620238112 | 21> C 2.42574328447467 0.05905471343069 -3.11593355869025 | 22> C 1.75076505722005 -1.14609337867988 -2.48759910142243 | 23> O 3.17877412101571 0.00755189098296 -4.05341913256881 | 24> C 2.64530180623558 2.50957312915064 -3.16555114949704 | 25> C 0.44933273975698 1.40595491196335 -2.76661279130692 | 26> C 2.32258512026818 -2.38138371083043 -3.18780575719536 | 27> C 0.23962863495652 -0.98357454589511 -2.71952441816388 | 28> O 1.52188490485849 -2.84834841358473 -4.12409447582631 | 29> C 1.98616489885938 -3.96541044575035 -4.87320133868429 | 30> H 2.25270686099628 -4.79396232236068 -4.19822471522334 | 31> H 2.86775518569791 -3.68020421989128 -5.46960413282799 | 32> H 1.15546655695669 -4.25401936397259 -5.53082816676607 | 33> O 3.4047658387182 -2.84173033846327 -2.92422427664132 | 34> O 3.91685131232823 2.59286003127723 -2.82199316254244 | 35> C 4.70427790881459 3.58221756760887 -3.47151303330539 | 36> H 4.7605121943752 3.36866245323497 -4.55114415453509 | 37> H 5.70064978891418 3.51999696517807 -3.01501646113035 | 38> H 4.27000476076149 4.58271750033941 -3.31608446908369 | 39> O 2.09992476681932 3.24088556591689 -3.95138585399855 | 40> C 1.61922254639199 2.46432097441666 -0.25195911821286 | 41> C -1.69152597593463 0.41946980520511 -2.52552905526819 | 42> C 1.5146605487744 -2.30324122519243 -0.25784219253474 | 43> C -0.31528661460161 3.20213382117046 0.7664165519756 | 44> C 0.20468759649026 4.47642153422721 0.94739048478514 | 45> C 1.50328933473245 4.72841757258121 0.51953533255601 | 46> C 2.22417556841226 3.70546097923622 -0.08782948303898 | 47> H 3.25115219084416 3.86426343794765 -0.42242993048876 | 48> H 1.95903260719376 5.71152536679178 0.66602191093402 | 49> H -1.31846803374926 2.94286262718359 1.11292205625976 | 50> C 2.09787816069766 -3.55118017793963 -0.06686609622235 | 51> C 1.38685206196839 -4.52116655481256 0.63144709949034 | 52> C 0.11967396511081 -4.21253455348053 1.11279890609824 | 53> C -0.38184593289559 -2.93829600108217 0.88644916868404 | 54> H -1.36121638602478 -2.64246131758441 1.26687049633683 | 55> H 1.82687052767363 -5.50626039775917 0.80891180565141 | 56> H -0.47318779455038 -4.94087655293799 1.67051107665465 | 57> H 3.09745943787684 -3.75176573814825 -0.45537481180861 | 58> H -0.39812171614438 5.24869578881959 1.42989472045622 | 59> H 0.31759918191882 1.43939474192794 -3.86435386006303 | 60> H 0.03729806103593 2.34010997170138 -2.36424269638208 | 61> H 3.39299298327287 1.46102572596533 -0.89908844823423 | 62> H -0.30477826277267 -1.81946046828836 -2.25882556081365 | 63> H 0.0582345444276 -1.03521345705759 -3.80801292549797 | 64> C 2.20087549997124 -1.18481571329575 -1.00026847342949 | 65> H 3.28334346428715 -1.39090574297883 -1.02849710617656 | 66> C 2.69425387220633 0.02241781837491 1.00357901316132 | 67> H 2.47757429584154 0.92836933337807 1.58456708410555 | 68> H 3.78203446754596 -0.04373812463872 0.81270427392207 | 69> H 2.37153838162641 -0.84169801644662 1.59880238597529 | 70> C -2.62888541077202 -0.20305782507223 -1.53943923741121 | 71> H -1.90177503237981 0.04514325779593 -3.54397021291326 | 72> H -1.92542347005593 1.49694622682864 -2.53499576505159 | 73> C -3.87273985025884 -0.6883313142901 -1.93326643162691 | 74> C -4.7763459486084 -1.10272803065429 -0.96281833563903 | 75> C -4.41118703482296 -1.01817272591969 0.37718868318777 | 76> C -3.14349560285095 -0.55129671697755 0.68718623635521 | 77> H -4.12838061621226 -0.72989428460665 -2.99498165097129 | 78> H -5.75786937502224 -1.48803603026506 -1.25227088958203 | 79> H -5.09215185536069 -1.32025946206511 1.17540340515927 | 80> H -2.78387514324043 -0.47588678233115 1.71632823865738 | 81> * | 82> | 83> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.231728 0.134683 0.333903 O -0.410578 0.165421 2.038519 N 1.949822 0.065537 -0.265749 N 0.375384 2.228931 0.175861 N -2.273846 -0.162947 -0.251192 N 0.299410 -2.012674 0.214717 N -0.276062 0.278323 -2.191354 C 2.302656 1.316579 -0.956167 C 1.950490 1.340025 -2.468546 C 2.425743 0.059055 -3.115934 C 1.750765 -1.146093 -2.487599 O 3.178774 0.007552 -4.053419 C 2.645302 2.509573 -3.165551 C 0.449333 1.405955 -2.766613 C 2.322585 -2.381384 -3.187806 C 0.239629 -0.983575 -2.719524 O 1.521885 -2.848348 -4.124094 C 1.986165 -3.965410 -4.873201 H 2.252707 -4.793962 -4.198225 H 2.867755 -3.680204 -5.469604 H 1.155467 -4.254019 -5.530828 O 3.404766 -2.841730 -2.924224 O 3.916851 2.592860 -2.821993 C 4.704278 3.582218 -3.471513 H 4.760512 3.368662 -4.551144 H 5.700650 3.519997 -3.015016 H 4.270005 4.582718 -3.316084 O 2.099925 3.240886 -3.951386 C 1.619223 2.464321 -0.251959 C -1.691526 0.419470 -2.525529 C 1.514661 -2.303241 -0.257842 C -0.315287 3.202134 0.766417 C 0.204688 4.476422 0.947390 C 1.503289 4.728418 0.519535 C 2.224176 3.705461 -0.087829 H 3.251152 3.864263 -0.422430 H 1.959033 5.711525 0.666022 H -1.318468 2.942863 1.112922 C 2.097878 -3.551180 -0.066866 C 1.386852 -4.521167 0.631447 C 0.119674 -4.212535 1.112799 C -0.381846 -2.938296 0.886449 H -1.361216 -2.642461 1.266870 H 1.826871 -5.506260 0.808912 H -0.473188 -4.940877 1.670511 H 3.097459 -3.751766 -0.455375 H -0.398122 5.248696 1.429895 H 0.317599 1.439395 -3.864354 H 0.037298 2.340110 -2.364243 H 3.392993 1.461026 -0.899088 H -0.304778 -1.819460 -2.258826 H 0.058235 -1.035213 -3.808013 C 2.200875 -1.184816 -1.000268 H 3.283343 -1.390906 -1.028497 C 2.694254 0.022418 1.003579 H 2.477574 0.928369 1.584567 H 3.782034 -0.043738 0.812704 H 2.371538 -0.841698 1.598802 C -2.628885 -0.203058 -1.539439 H -1.901775 0.045143 -3.543970 H -1.925423 1.496946 -2.534996 C -3.872740 -0.688331 -1.933266 C -4.776346 -1.102728 -0.962818 C -4.411187 -1.018173 0.377189 C -3.143496 -0.551297 0.687186 H -4.128381 -0.729894 -2.994982 H -5.757869 -1.488036 -1.252271 H -5.092152 -1.320259 1.175403 H -2.783875 -0.475887 1.716328 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.437902 0.254513 0.630986 1 O 8.0000 0 15.999 -0.775881 0.312601 3.852243 2 N 7.0000 0 14.007 3.684630 0.123847 -0.502193 3 N 7.0000 0 14.007 0.709373 4.212069 0.332329 4 N 7.0000 0 14.007 -4.296947 -0.307924 -0.474685 5 N 7.0000 0 14.007 0.565803 -3.803403 0.405757 6 N 7.0000 0 14.007 -0.521681 0.525954 -4.141058 7 C 6.0000 0 12.011 4.351389 2.487974 -1.806893 8 C 6.0000 0 12.011 3.685891 2.532280 -4.664876 9 C 6.0000 0 12.011 4.583990 0.111597 -5.888261 10 C 6.0000 0 12.011 3.308466 -2.165803 -4.700881 11 O 8.0000 0 15.999 6.007013 0.014271 -7.659852 12 C 6.0000 0 12.011 4.998896 4.742406 -5.982025 13 C 6.0000 0 12.011 0.849116 2.656870 -5.228140 14 C 6.0000 0 12.011 4.389050 -4.500163 -6.024080 15 C 6.0000 0 12.011 0.452832 -1.858687 -5.139156 16 O 8.0000 0 15.999 2.875946 -5.382598 -7.793409 17 C 6.0000 0 12.011 3.753308 -7.493540 -9.209016 18 H 1.0000 0 1.008 4.256999 -9.059276 -7.933495 19 H 1.0000 0 1.008 5.419272 -6.954578 -10.336054 20 H 1.0000 0 1.008 2.183515 -8.038932 -10.451751 21 O 8.0000 0 15.999 6.434075 -5.370092 -5.525983 22 O 8.0000 0 15.999 7.401776 4.899795 -5.332794 23 C 6.0000 0 12.011 8.889797 6.769410 -6.560209 24 H 1.0000 0 1.008 8.996064 6.365849 -8.600416 25 H 1.0000 0 1.008 10.772667 6.651830 -5.697555 26 H 1.0000 0 1.008 8.069140 8.660081 -6.266491 27 O 8.0000 0 15.999 3.968283 6.124386 -7.467037 28 C 6.0000 0 12.011 3.059887 4.656892 -0.476134 29 C 6.0000 0 12.011 -3.196521 0.792683 -4.772558 30 C 6.0000 0 12.011 2.862294 -4.352495 -0.487251 31 C 6.0000 0 12.011 -0.595805 6.051156 1.448317 32 C 6.0000 0 12.011 0.386804 8.459211 1.790309 33 C 6.0000 0 12.011 2.840805 8.935414 0.981779 34 C 6.0000 0 12.011 4.203083 7.002306 -0.165974 35 H 1.0000 0 1.008 6.143787 7.302400 -0.798277 36 H 1.0000 0 1.008 3.702035 10.793219 1.258599 37 H 1.0000 0 1.008 -2.491544 5.561204 2.103118 38 C 6.0000 0 12.011 3.964415 -6.710758 -0.126359 39 C 6.0000 0 12.011 2.620771 -8.543767 1.193262 40 C 6.0000 0 12.011 0.226151 -7.960537 2.102885 41 C 6.0000 0 12.011 -0.721584 -5.552575 1.675146 42 H 1.0000 0 1.008 -2.572326 -4.993528 2.394038 43 H 1.0000 0 1.008 3.452285 -10.405324 1.528622 44 H 1.0000 0 1.008 -0.894195 -9.336904 3.156808 45 H 1.0000 0 1.008 5.853350 -7.089810 -0.860534 46 H 1.0000 0 1.008 -0.752341 9.918598 2.702109 47 H 1.0000 0 1.008 0.600175 2.720062 -7.302570 48 H 1.0000 0 1.008 0.070483 4.422167 -4.467771 49 H 1.0000 0 1.008 6.411828 2.760938 -1.699031 50 H 1.0000 0 1.008 -0.575947 -3.438282 -4.268562 51 H 1.0000 0 1.008 0.110047 -1.956270 -7.196102 52 C 6.0000 0 12.011 4.159052 -2.238977 -1.890233 53 H 1.0000 0 1.008 6.204620 -2.628431 -1.943578 54 C 6.0000 0 12.011 5.091402 0.042364 1.896489 55 H 1.0000 0 1.008 4.681937 1.754364 2.994398 56 H 1.0000 0 1.008 7.147009 -0.082653 1.535789 57 H 1.0000 0 1.008 4.481558 -1.590579 3.021299 58 C 6.0000 0 12.011 -4.967873 -0.383724 -2.909119 59 H 1.0000 0 1.008 -3.593834 0.085308 -6.697133 60 H 1.0000 0 1.008 -3.638523 2.828818 -4.790448 61 C 6.0000 0 12.011 -7.318418 -1.300758 -3.653344 62 C 6.0000 0 12.011 -9.025986 -2.083854 -1.819463 63 C 6.0000 0 12.011 -8.335935 -1.924068 0.712783 64 C 6.0000 0 12.011 -5.940346 -1.041800 1.298594 65 H 1.0000 0 1.008 -7.801509 -1.379300 -5.659695 66 H 1.0000 0 1.008 -10.880796 -2.811981 -2.366449 67 H 1.0000 0 1.008 -9.622772 -2.494929 2.221191 68 H 1.0000 0 1.008 -5.260762 -0.899296 3.243390 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.714248530514 0.00000000 0.00000000 N 1 2 0 2.263520586367 111.37884104 0.00000000 N 1 2 3 2.186192580216 94.80018980 284.16200292 N 1 2 3 2.145033353572 100.04356970 170.60402547 N 1 2 3 2.215277780616 95.50287023 74.99442877 N 1 2 3 2.529727508359 171.80034783 210.03181268 C 3 1 2 1.471827064218 109.22928046 246.10370541 C 8 3 1 1.553017068948 114.53730029 276.53779216 C 9 8 3 1.511906217386 109.44592026 312.74327463 C 10 9 8 1.517491918059 110.83935789 60.58741608 O 10 9 8 1.203572674471 124.50333334 236.62981620 C 9 8 3 1.528536306978 110.64256288 193.76614288 C 7 1 2 1.458997789752 115.38880321 92.53837444 C 11 10 9 1.530754634158 106.57812354 181.29004332 C 7 1 2 1.461946034383 107.78510559 216.47557415 O 15 11 10 1.317502726074 112.58583121 260.37461203 C 17 15 11 1.422864922794 117.00673251 177.52858927 H 18 17 15 1.101424655632 110.29821570 55.48515785 H 18 17 15 1.101925731608 110.04786527 294.64341329 H 18 17 15 1.098101947877 105.94966674 175.24997567 O 15 11 10 1.205200946668 122.93064330 78.48393320 O 13 9 8 1.319775338802 111.56358337 46.36184649 C 23 13 9 1.421529121076 117.30112311 175.70628673 H 24 23 13 1.101985226614 109.94022275 296.63788805 H 24 23 13 1.097732866971 105.86203599 177.27950563 H 24 23 13 1.101703826393 110.44059489 57.61895292 O 13 9 8 1.204072330921 123.80962906 224.84582939 C 4 1 2 1.336253081004 116.76873709 114.90266659 C 7 1 2 1.461209805518 104.52219006 333.51491875 C 6 1 2 1.335879859199 116.61441085 242.74018126 C 4 1 2 1.331505210339 121.60453822 310.58215523 C 32 4 1 1.388140454062 122.30853051 164.56803543 C 33 32 4 1.390297992950 118.43386800 358.60250202 C 29 4 1 1.390444248274 121.63040782 195.88574453 H 35 29 4 1.091721880035 120.19464716 178.36603895 H 34 33 32 1.093462931734 120.73269598 181.53437177 H 32 4 1 1.092547745526 116.32746741 345.09561760 C 31 6 1 1.390671162426 121.87823502 163.10459435 C 39 31 6 1.390709532469 118.71352054 0.31335407 C 40 39 31 1.390213509906 119.01488988 0.07013123 C 6 1 2 1.331205800233 121.61159600 45.61363298 H 42 6 1 1.091515016368 116.52524820 16.47702202 H 40 39 31 1.093398304144 120.27401574 180.88872391 H 41 40 39 1.092249971128 121.56791175 180.29457544 H 39 31 6 1.091025352014 120.02037916 180.75948092 H 33 32 4 1.092060863297 120.00035153 179.52234901 H 14 7 1 1.106122690538 110.82096986 184.27670408 H 14 7 1 1.097415119903 109.06634431 301.89517147 H 8 3 1 1.101343817377 108.93520132 158.25217397 H 16 7 1 1.098784593410 109.29254604 51.94726236 H 16 7 1 1.104707030766 109.77957906 169.29525547 C 3 1 2 1.471709183101 108.81913076 117.84778090 H 53 3 1 1.102273491386 109.82505793 197.42891583 C 3 1 2 1.472152287964 105.06038000 1.68593067 H 55 3 1 1.097836656762 109.40994342 299.03093298 H 55 3 1 1.106379861744 110.49792127 178.32875034 H 55 3 1 1.097785191827 109.99294515 57.18636760 C 5 1 2 1.336877506044 121.32152386 177.51406646 H 30 7 1 1.105236364502 111.24131866 205.68994049 H 30 7 1 1.102611942392 107.56855442 89.50861746 C 59 5 1 1.392035949562 121.35813219 165.33020091 C 62 59 5 1.389243724663 119.17966051 1.88236395 C 63 62 59 1.391441498009 118.94057891 0.10352415 C 5 1 2 1.337034004312 117.91028524 345.43554563 H 62 59 5 1.092848977996 119.81052860 181.32957441 H 63 62 59 1.093450169028 120.26811836 180.07469443 H 64 63 62 1.091840750905 121.57137740 179.23593333 H 65 5 1 1.092770238484 115.26945136 12.69803049 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.239460248149 0.00000000 0.00000000 N 1 2 0 4.277434006727 111.37884104 0.00000000 N 1 2 3 4.131305252619 94.80018980 284.16200292 N 1 2 3 4.053525586377 100.04356970 170.60402547 N 1 2 3 4.186268315925 95.50287023 74.99442877 N 1 2 3 4.780492184245 171.80034783 210.03181268 C 3 1 2 2.781350067865 109.22928046 246.10370541 C 8 3 1 2.934776941618 114.53730029 276.53779216 C 9 8 3 2.857088691032 109.44592026 312.74327463 C 10 9 8 2.867644135571 110.83935789 60.58741608 O 10 9 8 2.274422737020 124.50333334 236.62981620 C 9 8 3 2.888515005944 110.64256288 193.76614288 C 7 1 2 2.757106252627 115.38880321 92.53837444 C 11 10 9 2.892707036790 106.57812354 181.29004332 C 7 1 2 2.762677627556 107.78510559 216.47557415 O 15 11 10 2.489719332974 112.58583121 260.37461203 C 17 15 11 2.688825029643 117.00673251 177.52858927 H 18 17 15 2.081390956292 110.29821570 55.48515785 H 18 17 15 2.082337852659 110.04786527 294.64341329 H 18 17 15 2.075111948612 105.94966674 175.24997567 O 15 11 10 2.277499725545 122.93064330 78.48393320 O 13 9 8 2.494013948639 111.56358337 46.36184649 C 23 13 9 2.686300730227 117.30112311 175.70628673 H 24 23 13 2.082450281928 109.94022275 296.63788805 H 24 23 13 2.074414486779 105.86203599 177.27950563 H 24 23 13 2.081918512577 110.44059489 57.61895292 O 13 9 8 2.275366950874 123.80962906 224.84582939 C 4 1 2 2.525152368706 116.76873709 114.90266659 C 7 1 2 2.761286356629 104.52219006 333.51491875 C 6 1 2 2.524447081707 116.61441085 242.74018126 C 4 1 2 2.516180193430 121.60453822 310.58215523 C 32 4 1 2.623205293595 122.30853051 164.56803543 C 33 32 4 2.627282451216 118.43386800 358.60250202 C 29 4 1 2.627558833723 121.63040782 195.88574453 H 35 29 4 2.063055367677 120.19464716 178.36603895 H 34 33 32 2.066345478572 120.73269598 181.53437177 H 32 4 1 2.064616027277 116.32746741 345.09561760 C 31 6 1 2.627987639328 121.87823502 163.10459435 C 39 31 6 2.628060148200 118.71352054 0.31335407 C 40 39 31 2.627122801401 119.01488988 0.07013123 C 6 1 2 2.515614390327 121.61159600 45.61363298 H 42 6 1 2.062664451997 116.52524820 16.47702202 H 40 39 31 2.066223350127 120.27401574 180.88872391 H 41 40 39 2.064053315215 121.56791175 180.29457544 H 39 31 6 2.061739120472 120.02037916 180.75948092 H 33 32 4 2.063695953206 120.00035153 179.52234901 H 14 7 1 2.090268955633 110.82096986 184.27670408 H 14 7 1 2.073814031842 109.06634431 301.89517147 H 8 3 1 2.081238194129 108.93520132 158.25217397 H 16 7 1 2.076401961716 109.29254604 51.94726236 H 16 7 1 2.087593746365 109.77957906 169.29525547 C 3 1 2 2.781127304837 108.81913076 117.84778090 H 53 3 1 2.082995023400 109.82505793 197.42891583 C 3 1 2 2.781964651677 105.06038000 1.68593067 H 55 3 1 2.074610621059 109.40994342 299.03093298 H 55 3 1 2.090754938782 110.49792127 178.32875034 H 55 3 1 2.074513366426 109.99294515 57.18636760 C 5 1 2 2.526332361022 121.32152386 177.51406646 H 30 7 1 2.088594042159 111.24131866 205.68994049 H 30 7 1 2.083634603111 107.56855442 89.50861746 C 59 5 1 2.630566713245 121.35813219 165.33020091 C 62 59 5 2.625290172881 119.17966051 1.88236395 C 63 62 59 2.629443362610 118.94057891 0.10352415 C 5 1 2 2.526628099891 117.91028524 345.43554563 H 62 59 5 2.065185274148 119.81052860 181.32957441 H 63 62 59 2.066321360553 120.26811836 180.07469443 H 64 63 62 2.063280001066 121.57137740 179.23593333 H 65 5 1 2.065036478035 115.26945136 12.69803049 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type 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 O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 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 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11O basis set group => 5 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16O basis set group => 5 Atom 17C basis set group => 4 Atom 18H basis set group => 6 Atom 19H basis set group => 6 Atom 20H basis set group => 6 Atom 21O basis set group => 5 Atom 22O basis set group => 5 Atom 23C basis set group => 4 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27O basis set group => 5 Atom 28C basis set group => 4 Atom 29C basis set group => 4 Atom 30C basis set group => 4 Atom 31C basis set group => 4 Atom 32C basis set group => 4 Atom 33C basis set group => 4 Atom 34C basis set group => 4 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38C basis set group => 4 Atom 39C basis set group => 4 Atom 40C basis set group => 4 Atom 41C basis set group => 4 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52C basis set group => 4 Atom 53H basis set group => 6 Atom 54C basis set group => 4 Atom 55H basis set group => 6 Atom 56H basis set group => 6 Atom 57H basis set group => 6 Atom 58C basis set group => 4 Atom 59H basis set group => 6 Atom 60H basis set group => 6 Atom 61C basis set group => 4 Atom 62C basis set group => 4 Atom 63C basis set group => 4 Atom 64C basis set group => 4 Atom 65H basis set group => 6 Atom 66H basis set group => 6 Atom 67H basis set group => 6 Atom 68H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type 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 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11O basis set group => 2 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16O basis set group => 2 Atom 17C basis set group => 4 Atom 18H basis set group => 5 Atom 19H basis set group => 5 Atom 20H basis set group => 5 Atom 21O basis set group => 2 Atom 22O basis set group => 2 Atom 23C basis set group => 4 Atom 24H basis set group => 5 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27O basis set group => 2 Atom 28C basis set group => 4 Atom 29C basis set group => 4 Atom 30C basis set group => 4 Atom 31C basis set group => 4 Atom 32C basis set group => 4 Atom 33C basis set group => 4 Atom 34C basis set group => 4 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 Atom 38C basis set group => 4 Atom 39C basis set group => 4 Atom 40C basis set group => 4 Atom 41C basis set group => 4 Atom 42H basis set group => 5 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52C basis set group => 4 Atom 53H basis set group => 5 Atom 54C basis set group => 4 Atom 55H basis set group => 5 Atom 56H basis set group => 5 Atom 57H basis set group => 5 Atom 58C basis set group => 4 Atom 59H basis set group => 5 Atom 60H basis set group => 5 Atom 61C basis set group => 4 Atom 62C basis set group => 4 Atom 63C basis set group => 4 Atom 64C basis set group => 4 Atom 65H basis set group => 5 Atom 66H basis set group => 5 Atom 67H basis set group => 5 Atom 68H basis set group => 5 Checking for AutoStart: The File: 025_Freq_O-.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ************************************************************ * 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 ... 671 # of primitive gaussian functions ... 1295 # of contracted shells ... 340 # of contracted basis functions ... 770 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1203 # of primitive gaussian functions ... 3301 # of contracted shells ... 753 # of contracted aux-basis functions ... 2319 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.01 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.009 sec) 42151 of 57970 pairs Determination of significant pairs ... done ( 0.001 sec) Creation of shell pair data ... done ( 0.009 sec) Storage of shell pair data ... done ( 0.010 sec) Shell pair data done in ( 0.029 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.804 sec ( 0.030 min) One electron matrix time ... 0.606 sec ( 0.010 min) = 33.6% Schwartz matrix evaluation time ... 0.611 sec ( 0.010 min) = 33.9% Two index repulsion integral time ... 0.176 sec ( 0.003 min) = 9.8% Cholesky decomposition of V ... 0.328 sec ( 0.005 min) = 18.2% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 2319 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 025_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 6 Number of Electrons NEL .... 305 Basis Dimension Dim .... 770 Nuclear Repulsion ENuc .... 5939.1238642878 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 ... 1.449e-04 Time for diagonalization ... 0.120 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.097 sec Total time needed ... 0.221 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 025_Freq_O-.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.6 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) ... 91112 ( 0.0 sec) # of grid points (after weights+screening) ... 78354 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 78354 Total number of batches ... 1260 Average number of points per batch ... 62 Average number of grid points per atom ... 1136 Average number of shells per batch ... 198.45 (58.37%) Average number of basis functions per batch ... 455.00 (59.09%) Average number of large shells per batch ... 130.19 (65.60%) Average number of large basis fcns per batch ... 300.46 (66.04%) Maximum spatial batch extension ... 11.66, 12.28, 16.35 au Average spatial batch extension ... 0.13, 0.14, 0.14 au Time for grid setup = 0.449 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) ... 32896 ( 0.0 sec) # of grid points (after weights+screening) ... 28743 ( 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 ... 28743 Total number of batches ... 487 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 207.41 (61.00%) Average number of basis functions per batch ... 481.28 (62.50%) Average number of large shells per batch ... 135.91 (65.53%) Average number of large basis fcns per batch ... 314.59 (65.37%) Maximum spatial batch extension ... 5.71, 6.95, 16.34 au Average spatial batch extension ... 0.15, 0.17, 0.22 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 ( 0.1 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 41552 ( 0.0 sec) # of grid points (after weights+screening) ... 36214 ( 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 ... 36214 Total number of batches ... 598 Average number of points per batch ... 60 Average number of grid points per atom ... 525 Average number of shells per batch ... 204.62 (60.18%) Average number of basis functions per batch ... 473.69 (61.52%) Average number of large shells per batch ... 134.85 (65.90%) Average number of large basis fcns per batch ... 312.54 (65.98%) Maximum spatial batch extension ... 4.28, 11.60, 17.42 au Average spatial batch extension ... 0.14, 0.16, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 78966 ( 0.0 sec) # of grid points (after weights+screening) ... 68128 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 68128 Total number of batches ... 1098 Average number of points per batch ... 62 Average number of grid points per atom ... 987 Average number of shells per batch ... 199.50 (58.68%) Average number of basis functions per batch ... 458.33 (59.52%) Average number of large shells per batch ... 130.81 (65.57%) Average number of large basis fcns per batch ... 302.01 (65.89%) Maximum spatial batch extension ... 8.53, 10.24, 16.81 au Average spatial batch extension ... 0.13, 0.13, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.2 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.1 sec) Time for X-Grid setup = 1.785 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! ( 0.3s) GEPOL surface points ... 2305 GEPOL Volume ... 4083.5375 GEPOL Surface-area ... 1701.5950 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.5s) Overall time for CPCM initialization ... 0.9s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -3068.51488955 -3068.5148895509 0.000007 0.000007 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** 1 -3068.51488955 0.0000000002 0.000006 0.000008 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 2 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) ... 350334 ( 0.0 sec) # of grid points (after weights+screening) ... 292475 ( 0.7 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.0 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 292475 Total number of batches ... 4602 Average number of points per batch ... 63 Average number of grid points per atom ... 4239 Average number of shells per batch ... 186.07 (54.73%) Average number of basis functions per batch ... 422.64 (54.89%) Average number of large shells per batch ... 119.71 (64.33%) Average number of large basis fcns per batch ... 274.07 (64.85%) Maximum spatial batch extension ... 12.92, 15.21, 12.67 au Average spatial batch extension ... 0.09, 0.09, 0.09 au Final grid set up in 2.4 sec Final integration ... done ( 2.3 sec) Change in XC energy ... 0.000112975 Integrated number of electrons ... 305.001087946 Previous integrated no of electrons ... 304.995903658 Old exchange energy = -33.879752052 Eh New exchange energy = -33.879302212 Eh Exchange energy change after final integration = 0.000449840 Eh Total energy after final integration = -3068.514326689 Eh Final COS-X integration done in = 21.380 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3068.51432669 Eh -83498.51981 eV Components: Nuclear Repulsion : 5939.12386429 Eh 161611.77653 eV Electronic Energy : -9007.63819098 Eh -245110.29634 eV One Electron Energy: -16009.99922198 Eh -435654.22706 eV Two Electron Energy: 7002.36103101 Eh 190543.93072 eV CPCM Dielectric : -0.09626267 Eh -2.61944 eV Virial components: Potential Energy : -6122.74697357 Eh -166608.41536 eV Kinetic Energy : 3054.23264688 Eh 83109.89555 eV Virial Ratio : 2.00467603 DFT components: N(Alpha) : 155.000541242597 electrons N(Beta) : 150.000546703044 electrons N(Total) : 305.001087945641 electrons E(X) : -254.094627385589 Eh E(C) : -12.708704183846 Eh E(XC) : -266.803331569435 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03183416 Charge-correction : 0.00208743 Eh 0.05680 eV Free-energy (cav+disp) : 0.00724129 Eh 0.19705 eV Corrected G(solv) : -3068.50499798 Eh -83498.26596 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 4.6507e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7796e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.1717e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.2126e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (025_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (025_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (025_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 : 8.769158 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.019158 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.413914 -6950.1659 1 1.0000 -29.908071 -813.8400 2 1.0000 -25.811840 -702.3759 3 1.0000 -25.811087 -702.3554 4 1.0000 -25.799620 -702.0434 5 1.0000 -19.021975 -517.6142 6 1.0000 -19.021038 -517.5888 7 1.0000 -18.985391 -516.6187 8 1.0000 -18.963098 -516.0121 9 1.0000 -18.961532 -515.9695 10 1.0000 -18.879831 -513.7463 11 1.0000 -14.225843 -387.1049 12 1.0000 -14.210345 -386.6831 13 1.0000 -14.207068 -386.5940 14 1.0000 -14.206130 -386.5684 15 1.0000 -14.205938 -386.5632 16 1.0000 -10.198645 -277.5192 17 1.0000 -10.198533 -277.5162 18 1.0000 -10.178385 -276.9679 19 1.0000 -10.127152 -275.5738 20 1.0000 -10.125981 -275.5420 21 1.0000 -10.121323 -275.4152 22 1.0000 -10.119674 -275.3703 23 1.0000 -10.117514 -275.3116 24 1.0000 -10.116973 -275.2968 25 1.0000 -10.115869 -275.2668 26 1.0000 -10.105111 -274.9741 27 1.0000 -10.104174 -274.9485 28 1.0000 -10.102290 -274.8973 29 1.0000 -10.101540 -274.8769 30 1.0000 -10.101302 -274.8704 31 1.0000 -10.097348 -274.7628 32 1.0000 -10.097258 -274.7604 33 1.0000 -10.095373 -274.7091 34 1.0000 -10.083347 -274.3818 35 1.0000 -10.082083 -274.3474 36 1.0000 -10.081726 -274.3377 37 1.0000 -10.077801 -274.2309 38 1.0000 -10.077656 -274.2270 39 1.0000 -10.075571 -274.1702 40 1.0000 -10.073403 -274.1112 41 1.0000 -10.073094 -274.1028 42 1.0000 -10.072736 -274.0931 43 1.0000 -10.070174 -274.0234 44 1.0000 -3.502792 -95.3158 45 1.0000 -2.303464 -62.6804 46 1.0000 -2.301802 -62.6352 47 1.0000 -2.280136 -62.0456 48 1.0000 -1.099275 -29.9128 49 1.0000 -1.098154 -29.8823 50 1.0000 -1.050936 -28.5974 51 1.0000 -1.005231 -27.3537 52 1.0000 -1.004520 -27.3344 53 1.0000 -0.979953 -26.6659 54 1.0000 -0.961719 -26.1697 55 1.0000 -0.960202 -26.1284 56 1.0000 -0.947046 -25.7704 57 1.0000 -0.937867 -25.5206 58 1.0000 -0.833350 -22.6766 59 1.0000 -0.831525 -22.6269 60 1.0000 -0.827611 -22.5204 61 1.0000 -0.798044 -21.7159 62 1.0000 -0.797020 -21.6880 63 1.0000 -0.795287 -21.6409 64 1.0000 -0.775969 -21.1152 65 1.0000 -0.774098 -21.0643 66 1.0000 -0.766080 -20.8461 67 1.0000 -0.727510 -19.7966 68 1.0000 -0.721921 -19.6445 69 1.0000 -0.709178 -19.2977 70 1.0000 -0.702459 -19.1149 71 1.0000 -0.680859 -18.5271 72 1.0000 -0.660399 -17.9704 73 1.0000 -0.651624 -17.7316 74 1.0000 -0.640009 -17.4155 75 1.0000 -0.635001 -17.2793 76 1.0000 -0.633739 -17.2449 77 1.0000 -0.622422 -16.9370 78 1.0000 -0.608251 -16.5514 79 1.0000 -0.606971 -16.5165 80 1.0000 -0.594411 -16.1747 81 1.0000 -0.572117 -15.5681 82 1.0000 -0.556212 -15.1353 83 1.0000 -0.546703 -14.8765 84 1.0000 -0.540516 -14.7082 85 1.0000 -0.536834 -14.6080 86 1.0000 -0.533925 -14.5288 87 1.0000 -0.523605 -14.2480 88 1.0000 -0.520372 -14.1600 89 1.0000 -0.510750 -13.8982 90 1.0000 -0.507243 -13.8028 91 1.0000 -0.501395 -13.6437 92 1.0000 -0.494404 -13.4534 93 1.0000 -0.492364 -13.3979 94 1.0000 -0.487816 -13.2742 95 1.0000 -0.480565 -13.0768 96 1.0000 -0.479171 -13.0389 97 1.0000 -0.476399 -12.9635 98 1.0000 -0.473158 -12.8753 99 1.0000 -0.469757 -12.7827 100 1.0000 -0.467444 -12.7198 101 1.0000 -0.457318 -12.4443 102 1.0000 -0.454238 -12.3604 103 1.0000 -0.449357 -12.2276 104 1.0000 -0.447036 -12.1645 105 1.0000 -0.445650 -12.1267 106 1.0000 -0.439620 -11.9627 107 1.0000 -0.435431 -11.8487 108 1.0000 -0.430613 -11.7176 109 1.0000 -0.427331 -11.6283 110 1.0000 -0.424878 -11.5615 111 1.0000 -0.422816 -11.5054 112 1.0000 -0.421484 -11.4692 113 1.0000 -0.420802 -11.4506 114 1.0000 -0.413318 -11.2469 115 1.0000 -0.412833 -11.2338 116 1.0000 -0.409761 -11.1502 117 1.0000 -0.403229 -10.9724 118 1.0000 -0.398723 -10.8498 119 1.0000 -0.392437 -10.6788 120 1.0000 -0.388469 -10.5708 121 1.0000 -0.383809 -10.4440 122 1.0000 -0.381094 -10.3701 123 1.0000 -0.378392 -10.2966 124 1.0000 -0.373848 -10.1729 125 1.0000 -0.370471 -10.0810 126 1.0000 -0.368534 -10.0283 127 1.0000 -0.366965 -9.9856 128 1.0000 -0.364242 -9.9115 129 1.0000 -0.363340 -9.8870 130 1.0000 -0.359464 -9.7815 131 1.0000 -0.357781 -9.7357 132 1.0000 -0.355834 -9.6827 133 1.0000 -0.355011 -9.6603 134 1.0000 -0.350487 -9.5372 135 1.0000 -0.349561 -9.5120 136 1.0000 -0.334382 -9.0990 137 1.0000 -0.315110 -8.5746 138 1.0000 -0.312262 -8.4971 139 1.0000 -0.311773 -8.4838 140 1.0000 -0.310904 -8.4601 141 1.0000 -0.304810 -8.2943 142 1.0000 -0.300537 -8.1780 143 1.0000 -0.294600 -8.0165 144 1.0000 -0.290648 -7.9089 145 1.0000 -0.289821 -7.8864 146 1.0000 -0.281552 -7.6614 147 1.0000 -0.280150 -7.6233 148 1.0000 -0.273949 -7.4545 149 1.0000 -0.266086 -7.2406 150 1.0000 -0.264852 -7.2070 151 1.0000 -0.236800 -6.4436 152 1.0000 -0.222494 -6.0544 153 1.0000 -0.219657 -5.9772 154 1.0000 -0.185166 -5.0386 155 0.0000 -0.085770 -2.3339 156 0.0000 -0.073908 -2.0111 157 0.0000 -0.073374 -1.9966 158 0.0000 -0.071510 -1.9459 159 0.0000 -0.055763 -1.5174 160 0.0000 -0.053046 -1.4434 161 0.0000 -0.051167 -1.3923 162 0.0000 -0.042960 -1.1690 163 0.0000 -0.024403 -0.6641 164 0.0000 0.025482 0.6934 165 0.0000 0.041595 1.1319 166 0.0000 0.046591 1.2678 167 0.0000 0.053151 1.4463 168 0.0000 0.059858 1.6288 169 0.0000 0.061447 1.6721 170 0.0000 0.064458 1.7540 171 0.0000 0.068550 1.8653 172 0.0000 0.073924 2.0116 173 0.0000 0.077018 2.0958 174 0.0000 0.081811 2.2262 175 0.0000 0.082984 2.2581 176 0.0000 0.087883 2.3914 177 0.0000 0.090035 2.4500 178 0.0000 0.093821 2.5530 179 0.0000 0.094603 2.5743 180 0.0000 0.097840 2.6624 181 0.0000 0.102116 2.7787 182 0.0000 0.103786 2.8242 183 0.0000 0.106420 2.8958 184 0.0000 0.109964 2.9923 185 0.0000 0.110983 3.0200 186 0.0000 0.113544 3.0897 187 0.0000 0.114956 3.1281 188 0.0000 0.118071 3.2129 189 0.0000 0.120902 3.2899 190 0.0000 0.122084 3.3221 191 0.0000 0.125388 3.4120 192 0.0000 0.127477 3.4688 193 0.0000 0.129446 3.5224 194 0.0000 0.132285 3.5996 195 0.0000 0.136855 3.7240 196 0.0000 0.140744 3.8299 197 0.0000 0.145430 3.9573 198 0.0000 0.150222 4.0877 199 0.0000 0.151078 4.1111 200 0.0000 0.155663 4.2358 201 0.0000 0.160766 4.3747 202 0.0000 0.163910 4.4602 203 0.0000 0.170071 4.6279 204 0.0000 0.174131 4.7384 205 0.0000 0.176970 4.8156 206 0.0000 0.178425 4.8552 207 0.0000 0.184731 5.0268 208 0.0000 0.194287 5.2868 209 0.0000 0.197160 5.3650 210 0.0000 0.198411 5.3990 211 0.0000 0.208065 5.6617 212 0.0000 0.214506 5.8370 213 0.0000 0.217094 5.9074 214 0.0000 0.223771 6.0891 215 0.0000 0.224668 6.1135 216 0.0000 0.228675 6.2226 217 0.0000 0.234895 6.3918 218 0.0000 0.240757 6.5513 219 0.0000 0.248497 6.7619 220 0.0000 0.254856 6.9350 221 0.0000 0.261776 7.1233 222 0.0000 0.263679 7.1751 223 0.0000 0.266263 7.2454 224 0.0000 0.272545 7.4163 225 0.0000 0.274901 7.4804 226 0.0000 0.275402 7.4941 227 0.0000 0.278850 7.5879 228 0.0000 0.285153 7.7594 229 0.0000 0.288835 7.8596 230 0.0000 0.290444 7.9034 231 0.0000 0.293414 7.9842 232 0.0000 0.298468 8.1217 233 0.0000 0.303718 8.2646 234 0.0000 0.314715 8.5638 235 0.0000 0.317673 8.6443 236 0.0000 0.329130 8.9561 237 0.0000 0.335822 9.1382 238 0.0000 0.338201 9.2029 239 0.0000 0.343812 9.3556 240 0.0000 0.347875 9.4662 241 0.0000 0.356708 9.7065 242 0.0000 0.360953 9.8220 243 0.0000 0.366754 9.9799 244 0.0000 0.376382 10.2419 245 0.0000 0.379603 10.3295 246 0.0000 0.386447 10.5158 247 0.0000 0.389392 10.5959 248 0.0000 0.393870 10.7178 249 0.0000 0.403840 10.9890 250 0.0000 0.409534 11.1440 251 0.0000 0.413701 11.2574 252 0.0000 0.417854 11.3704 253 0.0000 0.419095 11.4042 254 0.0000 0.421253 11.4629 255 0.0000 0.424153 11.5418 256 0.0000 0.426705 11.6112 257 0.0000 0.429439 11.6856 258 0.0000 0.432944 11.7810 259 0.0000 0.436024 11.8648 260 0.0000 0.436956 11.8902 261 0.0000 0.439685 11.9644 262 0.0000 0.443116 12.0578 263 0.0000 0.443969 12.0810 264 0.0000 0.446233 12.1426 265 0.0000 0.449493 12.2313 266 0.0000 0.452689 12.3183 267 0.0000 0.454693 12.3728 268 0.0000 0.456776 12.4295 269 0.0000 0.460870 12.5409 270 0.0000 0.464132 12.6297 271 0.0000 0.469674 12.7805 272 0.0000 0.470915 12.8143 273 0.0000 0.478552 13.0221 274 0.0000 0.481557 13.1038 275 0.0000 0.489015 13.3068 276 0.0000 0.495428 13.4813 277 0.0000 0.503494 13.7008 278 0.0000 0.507069 13.7980 279 0.0000 0.513389 13.9700 280 0.0000 0.516215 14.0469 281 0.0000 0.520444 14.1620 282 0.0000 0.528314 14.3761 283 0.0000 0.531594 14.4654 284 0.0000 0.532550 14.4914 285 0.0000 0.539025 14.6676 286 0.0000 0.541712 14.7407 287 0.0000 0.547231 14.8909 288 0.0000 0.549619 14.9559 289 0.0000 0.554937 15.1006 290 0.0000 0.556206 15.1351 291 0.0000 0.559745 15.2314 292 0.0000 0.567407 15.4399 293 0.0000 0.567863 15.4523 294 0.0000 0.574207 15.6250 295 0.0000 0.581437 15.8217 296 0.0000 0.583397 15.8751 297 0.0000 0.587071 15.9750 298 0.0000 0.588928 16.0255 299 0.0000 0.593164 16.1408 300 0.0000 0.594436 16.1754 301 0.0000 0.599357 16.3093 302 0.0000 0.600757 16.3474 303 0.0000 0.601626 16.3711 304 0.0000 0.610505 16.6127 305 0.0000 0.611451 16.6384 306 0.0000 0.617159 16.7937 307 0.0000 0.622548 16.9404 308 0.0000 0.624707 16.9991 309 0.0000 0.629154 17.1201 310 0.0000 0.631719 17.1899 311 0.0000 0.637712 17.3530 312 0.0000 0.638845 17.3839 313 0.0000 0.641364 17.4524 314 0.0000 0.641743 17.4627 315 0.0000 0.644496 17.5376 316 0.0000 0.644868 17.5478 317 0.0000 0.646536 17.5931 318 0.0000 0.649452 17.6725 319 0.0000 0.650340 17.6967 320 0.0000 0.654861 17.8197 321 0.0000 0.656579 17.8664 322 0.0000 0.658593 17.9212 323 0.0000 0.659425 17.9439 324 0.0000 0.663782 18.0624 325 0.0000 0.665675 18.1139 326 0.0000 0.668906 18.2019 327 0.0000 0.671478 18.2719 328 0.0000 0.674776 18.3616 329 0.0000 0.676524 18.4091 330 0.0000 0.679659 18.4945 331 0.0000 0.682407 18.5692 332 0.0000 0.683838 18.6082 333 0.0000 0.684927 18.6378 334 0.0000 0.687674 18.7126 335 0.0000 0.689980 18.7753 336 0.0000 0.697051 18.9677 337 0.0000 0.700882 19.0720 338 0.0000 0.703223 19.1357 339 0.0000 0.706074 19.2132 340 0.0000 0.712717 19.3940 341 0.0000 0.715835 19.4789 342 0.0000 0.717367 19.5206 343 0.0000 0.719653 19.5828 344 0.0000 0.721831 19.6420 345 0.0000 0.727377 19.7929 346 0.0000 0.729709 19.8564 347 0.0000 0.733215 19.9518 348 0.0000 0.738291 20.0899 349 0.0000 0.739471 20.1220 350 0.0000 0.740918 20.1614 351 0.0000 0.743572 20.2336 352 0.0000 0.749506 20.3951 353 0.0000 0.758635 20.6435 354 0.0000 0.760634 20.6979 355 0.0000 0.763806 20.7842 356 0.0000 0.771881 21.0040 357 0.0000 0.777742 21.1634 358 0.0000 0.780401 21.2358 359 0.0000 0.784116 21.3369 360 0.0000 0.789136 21.4735 361 0.0000 0.791415 21.5355 362 0.0000 0.801989 21.8232 363 0.0000 0.808879 22.0107 364 0.0000 0.813540 22.1375 365 0.0000 0.816443 22.2165 366 0.0000 0.823494 22.4084 367 0.0000 0.828856 22.5543 368 0.0000 0.833095 22.6697 369 0.0000 0.847212 23.0538 370 0.0000 0.853852 23.2345 371 0.0000 0.856192 23.2982 372 0.0000 0.857409 23.3313 373 0.0000 0.864971 23.5371 374 0.0000 0.874808 23.8047 375 0.0000 0.884183 24.0598 376 0.0000 0.887188 24.1416 377 0.0000 0.902331 24.5537 378 0.0000 0.908128 24.7114 379 0.0000 0.910721 24.7820 380 0.0000 0.913241 24.8505 381 0.0000 0.916761 24.9463 382 0.0000 0.922247 25.0956 383 0.0000 0.933665 25.4063 384 0.0000 0.942954 25.6591 385 0.0000 0.949656 25.8415 386 0.0000 0.958399 26.0794 387 0.0000 0.970052 26.3965 388 0.0000 0.975711 26.5505 389 0.0000 0.983430 26.7605 390 0.0000 0.988036 26.8858 391 0.0000 0.995926 27.1005 392 0.0000 1.002166 27.2703 393 0.0000 1.017482 27.6871 394 0.0000 1.032995 28.1092 395 0.0000 1.035979 28.1904 396 0.0000 1.040226 28.3060 397 0.0000 1.051730 28.6190 398 0.0000 1.065605 28.9966 399 0.0000 1.067660 29.0525 400 0.0000 1.073010 29.1981 401 0.0000 1.080802 29.4101 402 0.0000 1.086869 29.5752 403 0.0000 1.100460 29.9450 404 0.0000 1.101579 29.9755 405 0.0000 1.110437 30.2165 406 0.0000 1.111861 30.2553 407 0.0000 1.115723 30.3604 408 0.0000 1.126710 30.6593 409 0.0000 1.132975 30.8298 410 0.0000 1.142384 31.0859 411 0.0000 1.149517 31.2799 412 0.0000 1.153098 31.3774 413 0.0000 1.167835 31.7784 414 0.0000 1.173410 31.9301 415 0.0000 1.181709 32.1559 416 0.0000 1.185635 32.2628 417 0.0000 1.195763 32.5384 418 0.0000 1.212523 32.9944 419 0.0000 1.218851 33.1666 420 0.0000 1.224068 33.3086 421 0.0000 1.230122 33.4733 422 0.0000 1.232566 33.5398 423 0.0000 1.240948 33.7679 424 0.0000 1.251740 34.0616 425 0.0000 1.262394 34.3515 426 0.0000 1.274762 34.6880 427 0.0000 1.276535 34.7363 428 0.0000 1.292516 35.1711 429 0.0000 1.297680 35.3117 430 0.0000 1.303472 35.4693 431 0.0000 1.308785 35.6138 432 0.0000 1.317091 35.8399 433 0.0000 1.321907 35.9709 434 0.0000 1.333331 36.2818 435 0.0000 1.343768 36.5658 436 0.0000 1.346587 36.6425 437 0.0000 1.349723 36.7278 438 0.0000 1.360599 37.0238 439 0.0000 1.363932 37.1145 440 0.0000 1.378710 37.5166 441 0.0000 1.384487 37.6738 442 0.0000 1.385502 37.7014 443 0.0000 1.404387 38.2153 444 0.0000 1.412139 38.4263 445 0.0000 1.419813 38.6351 446 0.0000 1.424032 38.7499 447 0.0000 1.434436 39.0330 448 0.0000 1.439631 39.1743 449 0.0000 1.445439 39.3324 450 0.0000 1.448452 39.4144 451 0.0000 1.450432 39.4683 452 0.0000 1.467297 39.9272 453 0.0000 1.472411 40.0663 454 0.0000 1.482379 40.3376 455 0.0000 1.493772 40.6476 456 0.0000 1.506543 40.9951 457 0.0000 1.516531 41.2669 458 0.0000 1.521246 41.3952 459 0.0000 1.534102 41.7450 460 0.0000 1.539746 41.8986 461 0.0000 1.540287 41.9133 462 0.0000 1.542102 41.9627 463 0.0000 1.550004 42.1778 464 0.0000 1.554004 42.2866 465 0.0000 1.569786 42.7160 466 0.0000 1.575413 42.8692 467 0.0000 1.577520 42.9265 468 0.0000 1.589464 43.2515 469 0.0000 1.595555 43.4173 470 0.0000 1.606140 43.7053 471 0.0000 1.614506 43.9329 472 0.0000 1.618416 44.0393 473 0.0000 1.627674 44.2913 474 0.0000 1.635484 44.5038 475 0.0000 1.647626 44.8342 476 0.0000 1.650900 44.9233 477 0.0000 1.658989 45.1434 478 0.0000 1.663002 45.2526 479 0.0000 1.675628 45.5961 480 0.0000 1.679767 45.7088 481 0.0000 1.687363 45.9155 482 0.0000 1.693306 46.0772 483 0.0000 1.703738 46.3611 484 0.0000 1.715132 46.6711 485 0.0000 1.727439 47.0060 486 0.0000 1.742105 47.4051 487 0.0000 1.751264 47.6543 488 0.0000 1.758717 47.8571 489 0.0000 1.765394 48.0388 490 0.0000 1.769968 48.1633 491 0.0000 1.773526 48.2601 492 0.0000 1.782304 48.4989 493 0.0000 1.790501 48.7220 494 0.0000 1.798987 48.9529 495 0.0000 1.799941 48.9789 496 0.0000 1.808698 49.2172 497 0.0000 1.815884 49.4127 498 0.0000 1.826439 49.6999 499 0.0000 1.830636 49.8141 500 0.0000 1.835784 49.9542 501 0.0000 1.846536 50.2468 502 0.0000 1.851184 50.3733 503 0.0000 1.855768 50.4980 504 0.0000 1.868553 50.8459 505 0.0000 1.870402 50.8962 506 0.0000 1.875822 51.0437 507 0.0000 1.878103 51.1058 508 0.0000 1.882378 51.2221 509 0.0000 1.892305 51.4922 510 0.0000 1.894698 51.5574 511 0.0000 1.902379 51.7664 512 0.0000 1.907148 51.8961 513 0.0000 1.918914 52.2163 514 0.0000 1.922192 52.3055 515 0.0000 1.923915 52.3524 516 0.0000 1.939079 52.7650 517 0.0000 1.943339 52.8809 518 0.0000 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0.719075 19.5670 343 0.0000 0.722472 19.6595 344 0.0000 0.723345 19.6832 345 0.0000 0.729246 19.8438 346 0.0000 0.731669 19.9097 347 0.0000 0.735260 20.0074 348 0.0000 0.740629 20.1535 349 0.0000 0.741288 20.1715 350 0.0000 0.742637 20.2082 351 0.0000 0.744782 20.2666 352 0.0000 0.751863 20.4592 353 0.0000 0.760232 20.6870 354 0.0000 0.762941 20.7607 355 0.0000 0.766502 20.8576 356 0.0000 0.774560 21.0768 357 0.0000 0.780324 21.2337 358 0.0000 0.782185 21.2843 359 0.0000 0.786081 21.3904 360 0.0000 0.791693 21.5431 361 0.0000 0.793478 21.5916 362 0.0000 0.804207 21.8836 363 0.0000 0.810612 22.0579 364 0.0000 0.816121 22.2078 365 0.0000 0.820806 22.3353 366 0.0000 0.825704 22.4685 367 0.0000 0.830824 22.6079 368 0.0000 0.834528 22.7087 369 0.0000 0.850172 23.1343 370 0.0000 0.856084 23.2952 371 0.0000 0.859460 23.3871 372 0.0000 0.862714 23.4756 373 0.0000 0.867278 23.5998 374 0.0000 0.876740 23.8573 375 0.0000 0.887731 24.1564 376 0.0000 0.891837 24.2681 377 0.0000 0.906564 24.6689 378 0.0000 0.912081 24.8190 379 0.0000 0.914411 24.8824 380 0.0000 0.917411 24.9640 381 0.0000 0.919966 25.0335 382 0.0000 0.925653 25.1883 383 0.0000 0.941145 25.6099 384 0.0000 0.948165 25.8009 385 0.0000 0.953253 25.9393 386 0.0000 0.962164 26.1818 387 0.0000 0.975100 26.5338 388 0.0000 0.978185 26.6178 389 0.0000 0.987528 26.8720 390 0.0000 0.995767 27.0962 391 0.0000 1.003273 27.3005 392 0.0000 1.004913 27.3451 393 0.0000 1.024174 27.8692 394 0.0000 1.034457 28.1490 395 0.0000 1.043571 28.3970 396 0.0000 1.046324 28.4719 397 0.0000 1.055948 28.7338 398 0.0000 1.069089 29.0914 399 0.0000 1.070171 29.1208 400 0.0000 1.079452 29.3734 401 0.0000 1.082916 29.4677 402 0.0000 1.092433 29.7266 403 0.0000 1.104541 30.0561 404 0.0000 1.105629 30.0857 405 0.0000 1.113131 30.2898 406 0.0000 1.114214 30.3193 407 0.0000 1.117819 30.4174 408 0.0000 1.130073 30.7509 409 0.0000 1.137786 30.9607 410 0.0000 1.145486 31.1703 411 0.0000 1.152248 31.3543 412 0.0000 1.157339 31.4928 413 0.0000 1.171333 31.8736 414 0.0000 1.176100 32.0033 415 0.0000 1.188498 32.3407 416 0.0000 1.194114 32.4935 417 0.0000 1.199216 32.6323 418 0.0000 1.215044 33.0630 419 0.0000 1.223199 33.2849 420 0.0000 1.227751 33.4088 421 0.0000 1.232579 33.5402 422 0.0000 1.234984 33.6056 423 0.0000 1.242356 33.8062 424 0.0000 1.255906 34.1749 425 0.0000 1.266929 34.4749 426 0.0000 1.277229 34.7552 427 0.0000 1.278819 34.7984 428 0.0000 1.294241 35.2181 429 0.0000 1.302095 35.4318 430 0.0000 1.305559 35.5261 431 0.0000 1.310211 35.6527 432 0.0000 1.319113 35.8949 433 0.0000 1.323662 36.0187 434 0.0000 1.338234 36.4152 435 0.0000 1.347542 36.6685 436 0.0000 1.348766 36.7018 437 0.0000 1.351529 36.7770 438 0.0000 1.364738 37.1364 439 0.0000 1.366457 37.1832 440 0.0000 1.381021 37.5795 441 0.0000 1.385691 37.7066 442 0.0000 1.389078 37.7987 443 0.0000 1.405556 38.2471 444 0.0000 1.415053 38.5055 445 0.0000 1.423021 38.7224 446 0.0000 1.426369 38.8135 447 0.0000 1.438405 39.1410 448 0.0000 1.440913 39.2092 449 0.0000 1.447499 39.3884 450 0.0000 1.452567 39.5263 451 0.0000 1.455788 39.6140 452 0.0000 1.470365 40.0107 453 0.0000 1.475886 40.1609 454 0.0000 1.487762 40.4841 455 0.0000 1.497675 40.7538 456 0.0000 1.508063 41.0365 457 0.0000 1.520833 41.3840 458 0.0000 1.523437 41.4548 459 0.0000 1.537536 41.8385 460 0.0000 1.542269 41.9673 461 0.0000 1.543804 42.0090 462 0.0000 1.545438 42.0535 463 0.0000 1.555966 42.3400 464 0.0000 1.557600 42.3844 465 0.0000 1.574990 42.8577 466 0.0000 1.580932 43.0193 467 0.0000 1.585679 43.1485 468 0.0000 1.591952 43.3192 469 0.0000 1.603650 43.6375 470 0.0000 1.608023 43.7565 471 0.0000 1.618863 44.0515 472 0.0000 1.621785 44.1310 473 0.0000 1.630732 44.3745 474 0.0000 1.637114 44.5481 475 0.0000 1.653291 44.9883 476 0.0000 1.653674 44.9988 477 0.0000 1.665423 45.3185 478 0.0000 1.671937 45.4957 479 0.0000 1.677324 45.6423 480 0.0000 1.686199 45.8838 481 0.0000 1.689220 45.9660 482 0.0000 1.696729 46.1703 483 0.0000 1.706917 46.4476 484 0.0000 1.718134 46.7528 485 0.0000 1.729800 47.0703 486 0.0000 1.747519 47.5524 487 0.0000 1.755577 47.7717 488 0.0000 1.760293 47.9000 489 0.0000 1.767614 48.0992 490 0.0000 1.771782 48.2126 491 0.0000 1.776161 48.3318 492 0.0000 1.787200 48.6322 493 0.0000 1.797750 48.9193 494 0.0000 1.801039 49.0088 495 0.0000 1.803426 49.0737 496 0.0000 1.811062 49.2815 497 0.0000 1.822642 49.5966 498 0.0000 1.829399 49.7805 499 0.0000 1.836827 49.9826 500 0.0000 1.841887 50.1203 501 0.0000 1.851894 50.3926 502 0.0000 1.856871 50.5280 503 0.0000 1.861607 50.6569 504 0.0000 1.870770 50.9062 505 0.0000 1.873659 50.9848 506 0.0000 1.879524 51.1444 507 0.0000 1.882818 51.2341 508 0.0000 1.885383 51.3039 509 0.0000 1.893719 51.5307 510 0.0000 1.896665 51.6109 511 0.0000 1.904107 51.8134 512 0.0000 1.910983 52.0005 513 0.0000 1.922795 52.3219 514 0.0000 1.924464 52.3673 515 0.0000 1.927119 52.4396 516 0.0000 1.943123 52.8751 517 0.0000 1.948616 53.0245 518 0.0000 1.957096 53.2553 519 0.0000 1.962915 53.4136 520 0.0000 1.966556 53.5127 521 0.0000 1.973393 53.6988 522 0.0000 1.974122 53.7186 523 0.0000 1.984548 54.0023 524 0.0000 1.986921 54.0669 525 0.0000 1.995273 54.2941 526 0.0000 2.001676 54.4684 527 0.0000 2.004817 54.5538 528 0.0000 2.008247 54.6472 529 0.0000 2.023566 55.0640 530 0.0000 2.030961 55.2653 531 0.0000 2.034431 55.3597 532 0.0000 2.039188 55.4891 533 0.0000 2.045724 55.6670 534 0.0000 2.048455 55.7413 535 0.0000 2.051397 55.8213 536 0.0000 2.054398 55.9030 537 0.0000 2.060837 56.0782 538 0.0000 2.063877 56.1610 539 0.0000 2.076824 56.5132 540 0.0000 2.095053 57.0093 541 0.0000 2.103504 57.2393 542 0.0000 2.111381 57.4536 543 0.0000 2.114600 57.5412 544 0.0000 2.121994 57.7424 545 0.0000 2.127381 57.8890 546 0.0000 2.132893 58.0390 547 0.0000 2.139772 58.2261 548 0.0000 2.143506 58.3278 549 0.0000 2.153259 58.5932 550 0.0000 2.157609 58.7115 551 0.0000 2.167635 58.9843 552 0.0000 2.170673 59.0670 553 0.0000 2.181029 59.3488 554 0.0000 2.188446 59.5506 555 0.0000 2.197256 59.7904 556 0.0000 2.200174 59.8698 557 0.0000 2.212144 60.1955 558 0.0000 2.222053 60.4651 559 0.0000 2.225683 60.5639 560 0.0000 2.228820 60.6493 561 0.0000 2.236730 60.8645 562 0.0000 2.248116 61.1743 563 0.0000 2.258496 61.4568 564 0.0000 2.262370 61.5622 565 0.0000 2.269267 61.7499 566 0.0000 2.271286 61.8048 567 0.0000 2.274419 61.8901 568 0.0000 2.295165 62.4546 569 0.0000 2.303007 62.6680 570 0.0000 2.314622 62.9841 571 0.0000 2.336398 63.5766 572 0.0000 2.342245 63.7357 573 0.0000 2.350545 63.9616 574 0.0000 2.366459 64.3946 575 0.0000 2.372151 64.5495 576 0.0000 2.383211 64.8505 577 0.0000 2.386896 64.9507 578 0.0000 2.395708 65.1905 579 0.0000 2.399452 65.2924 580 0.0000 2.416080 65.7449 581 0.0000 2.428118 66.0725 582 0.0000 2.433874 66.2291 583 0.0000 2.437334 66.3232 584 0.0000 2.446936 66.5845 585 0.0000 2.453112 66.7526 586 0.0000 2.462039 66.9955 587 0.0000 2.470549 67.2271 588 0.0000 2.480556 67.4994 589 0.0000 2.493507 67.8518 590 0.0000 2.509262 68.2805 591 0.0000 2.516392 68.4745 592 0.0000 2.518165 68.5228 593 0.0000 2.526932 68.7613 594 0.0000 2.537325 69.0441 595 0.0000 2.542547 69.1862 596 0.0000 2.548287 69.3424 597 0.0000 2.557469 69.5923 598 0.0000 2.562785 69.7369 599 0.0000 2.570442 69.9453 600 0.0000 2.571252 69.9673 601 0.0000 2.580096 70.2080 602 0.0000 2.583910 70.3118 603 0.0000 2.589731 70.4702 604 0.0000 2.594266 70.5936 605 0.0000 2.616856 71.2083 606 0.0000 2.618180 71.2443 607 0.0000 2.621437 71.3329 608 0.0000 2.630508 71.5798 609 0.0000 2.639322 71.8196 610 0.0000 2.645423 71.9856 611 0.0000 2.655375 72.2564 612 0.0000 2.659517 72.3691 613 0.0000 2.669136 72.6309 614 0.0000 2.677373 72.8550 615 0.0000 2.692377 73.2633 616 0.0000 2.705715 73.6263 617 0.0000 2.708631 73.7056 618 0.0000 2.729115 74.2630 619 0.0000 2.732552 74.3565 620 0.0000 2.736188 74.4555 621 0.0000 2.750399 74.8422 622 0.0000 2.751973 74.8850 623 0.0000 2.763523 75.1993 624 0.0000 2.765179 75.2443 625 0.0000 2.777279 75.5736 626 0.0000 2.784867 75.7801 627 0.0000 2.801033 76.2200 628 0.0000 2.830506 77.0220 629 0.0000 2.831210 77.0411 630 0.0000 2.843583 77.3778 631 0.0000 2.857656 77.7608 632 0.0000 2.867657 78.0329 633 0.0000 2.872381 78.1615 634 0.0000 2.881534 78.4105 635 0.0000 2.889418 78.6251 636 0.0000 2.899737 78.9059 637 0.0000 2.907241 79.1101 638 0.0000 2.916213 79.3542 639 0.0000 2.924236 79.5725 640 0.0000 2.936496 79.9061 641 0.0000 2.937794 79.9414 642 0.0000 3.007945 81.8503 643 0.0000 3.020123 82.1817 644 0.0000 3.037931 82.6663 645 0.0000 3.040932 82.7480 646 0.0000 3.068830 83.5071 647 0.0000 3.090552 84.0982 648 0.0000 3.096423 84.2579 649 0.0000 3.127915 85.1149 650 0.0000 3.134694 85.2994 651 0.0000 3.146817 85.6293 652 0.0000 3.149547 85.7035 653 0.0000 3.154661 85.8427 654 0.0000 3.166266 86.1585 655 0.0000 3.182279 86.5942 656 0.0000 3.259830 88.7045 657 0.0000 3.306856 89.9841 658 0.0000 3.307688 90.0068 659 0.0000 3.321189 90.3741 660 0.0000 3.341702 90.9323 661 0.0000 3.349480 91.1440 662 0.0000 3.355344 91.3036 663 0.0000 3.363098 91.5145 664 0.0000 3.541790 96.3770 665 0.0000 3.556211 96.7694 666 0.0000 3.565222 97.0146 667 0.0000 3.574379 97.2638 668 0.0000 3.592707 97.7625 669 0.0000 3.616231 98.4026 670 0.0000 3.627909 98.7204 671 0.0000 3.708466 100.9125 672 0.0000 3.741937 101.8233 673 0.0000 3.794652 103.2577 674 0.0000 3.866633 105.2164 675 0.0000 3.895689 106.0071 676 0.0000 3.933980 107.0490 677 0.0000 3.977700 108.2387 678 0.0000 4.038221 109.8856 679 0.0000 4.049014 110.1793 680 0.0000 4.086936 111.2112 681 0.0000 4.100026 111.5674 682 0.0000 4.116101 112.0048 683 0.0000 4.127425 112.3130 684 0.0000 4.139019 112.6284 685 0.0000 4.148762 112.8936 686 0.0000 4.164977 113.3348 687 0.0000 4.180356 113.7533 688 0.0000 4.182996 113.8251 689 0.0000 4.220122 114.8354 690 0.0000 4.230657 115.1220 691 0.0000 4.236964 115.2936 692 0.0000 4.249481 115.6342 693 0.0000 4.252234 115.7092 694 0.0000 4.263801 116.0239 695 0.0000 4.276768 116.3768 696 0.0000 4.282326 116.5280 697 0.0000 4.308003 117.2267 698 0.0000 4.317250 117.4783 699 0.0000 4.368327 118.8682 700 0.0000 4.438896 120.7885 701 0.0000 4.449206 121.0691 702 0.0000 4.455110 121.2297 703 0.0000 4.599179 125.1500 704 0.0000 4.601636 125.2169 705 0.0000 4.607745 125.3831 706 0.0000 4.618449 125.6744 707 0.0000 4.624004 125.8255 708 0.0000 4.656271 126.7036 709 0.0000 4.658190 126.7558 710 0.0000 4.671193 127.1096 711 0.0000 4.678802 127.3167 712 0.0000 4.686593 127.5287 713 0.0000 4.714335 128.2836 714 0.0000 4.724616 128.5633 715 0.0000 4.732251 128.7711 716 0.0000 4.746683 129.1638 717 0.0000 4.768118 129.7471 718 0.0000 4.804995 130.7506 719 0.0000 4.829712 131.4231 720 0.0000 4.838919 131.6737 721 0.0000 4.955866 134.8560 722 0.0000 4.959440 134.9532 723 0.0000 4.978614 135.4750 724 0.0000 5.017281 136.5272 725 0.0000 5.048571 137.3786 726 0.0000 5.089882 138.5027 727 0.0000 5.097984 138.7232 728 0.0000 5.111856 139.1007 729 0.0000 5.124489 139.4444 730 0.0000 5.137424 139.7964 731 0.0000 5.149886 140.1355 732 0.0000 5.170678 140.7013 733 0.0000 5.181766 141.0030 734 0.0000 5.197881 141.4415 735 0.0000 5.204554 141.6231 736 0.0000 5.209095 141.7467 737 0.0000 5.236231 142.4851 738 0.0000 5.260812 143.1540 739 0.0000 5.290543 143.9630 740 0.0000 5.300594 144.2365 741 0.0000 5.319612 144.7540 742 0.0000 5.627083 153.1207 743 0.0000 6.360674 173.0828 744 0.0000 6.453401 175.6060 745 0.0000 6.537191 177.8860 746 0.0000 6.575903 178.9394 747 0.0000 6.936137 188.7419 748 0.0000 8.488299 230.9784 749 0.0000 8.492626 231.0961 750 0.0000 8.494560 231.1487 751 0.0000 8.501444 231.3360 752 0.0000 8.507354 231.4969 753 0.0000 8.511509 231.6099 754 0.0000 8.559309 232.9106 755 0.0000 8.568759 233.1678 756 0.0000 8.669300 235.9036 757 0.0000 9.227834 251.1021 758 0.0000 9.274227 252.3645 759 0.0000 9.303761 253.1682 760 0.0000 9.359032 254.6722 761 0.0000 9.429499 256.5897 762 0.0000 9.437359 256.8036 763 0.0000 9.742817 265.1155 764 0.0000 31.809071 865.5688 765 0.0000 31.903251 868.1316 766 0.0000 31.976938 870.1367 767 0.0000 32.069721 872.6615 768 0.0000 32.335460 879.8926 769 0.0000 43.738849 1190.1946 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.752370 3.890164 1 O : -0.724829 0.838318 2 N : -0.830805 0.051323 3 N : -0.391583 0.045591 4 N : -0.410100 0.044290 5 N : -0.386696 0.044374 6 N : -0.951595 0.011419 7 C : 0.283114 0.000675 8 C : -0.432472 0.000399 9 C : 0.233394 0.000685 10 C : -0.477892 0.000101 11 O : -0.179891 0.000558 12 C : 0.325393 -0.000009 13 C : 0.255054 -0.000084 14 C : 0.338560 -0.000022 15 C : 0.329897 0.000602 16 O : -0.271982 0.000053 17 C : -0.137897 0.000008 18 H : 0.146839 0.000002 19 H : 0.152928 0.000001 20 H : 0.159777 -0.000002 21 O : -0.251157 0.000139 22 O : -0.288353 0.000072 23 C : -0.137249 -0.000007 24 H : 0.152226 0.000007 25 H : 0.157905 0.000006 26 H : 0.148794 -0.000000 27 O : -0.235491 0.000128 28 C : 0.193795 0.004140 29 C : 0.274141 0.002229 30 C : 0.189846 0.005115 31 C : 0.069323 0.002939 32 C : -0.050817 0.001370 33 C : -0.022444 0.002348 34 C : -0.132929 0.000644 35 H : 0.108323 0.001094 36 H : 0.126184 -0.000192 37 H : 0.133669 0.003265 38 C : -0.117437 0.000273 39 C : -0.022444 0.003077 40 C : -0.054393 0.001017 41 C : 0.058293 0.002526 42 H : 0.128958 0.003175 43 H : 0.125049 -0.000243 44 H : 0.123544 0.000832 45 H : 0.103464 0.001024 46 H : 0.123995 0.000814 47 H : 0.121749 0.001698 48 H : 0.149210 0.000071 49 H : 0.120372 0.002656 50 H : 0.153539 -0.000055 51 H : 0.118948 0.001125 52 C : 0.302907 0.000392 53 H : 0.105234 0.002864 54 C : 0.013872 0.000616 55 H : 0.175955 0.001166 56 H : 0.135221 -0.000212 57 H : 0.177520 0.001368 58 C : 0.149233 0.006889 59 H : 0.116127 0.000876 60 H : 0.153840 0.000203 61 C : -0.146343 -0.001153 62 C : -0.017328 0.007630 63 C : -0.054856 -0.002522 64 C : 0.039448 0.005766 65 H : 0.106142 0.001432 66 H : 0.123478 -0.000506 67 H : 0.121744 0.000995 68 H : 0.147609 0.004460 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.574474 s : 6.574474 pz : 4.140523 p : 12.299573 px : 4.050362 py : 4.108688 dz2 : 1.357237 d : 6.363981 dxz : 1.381355 dyz : 1.353331 dx2y2 : 1.225721 dxy : 1.046336 f0 : 0.002824 f : 0.009534 f+1 : 0.001949 f-1 : 0.002168 f+2 : 0.000592 f-2 : 0.000149 f+3 : 0.001148 f-3 : 0.000705 g0 : 0.000024 g : 0.000068 g+1 : 0.000015 g-1 : 0.000013 g+2 : 0.000003 g-2 : 0.000003 g+3 : 0.000002 g-3 : 0.000001 g+4 : 0.000003 g-4 : 0.000003 1 O s : 3.883855 s : 3.883855 pz : 1.654567 p : 4.827211 px : 1.597625 py : 1.575019 dz2 : 0.005095 d : 0.012941 dxz : 0.003774 dyz : 0.003690 dx2y2 : 0.000220 dxy : 0.000162 f0 : 0.000332 f : 0.000822 f+1 : 0.000229 f-1 : 0.000226 f+2 : 0.000017 f-2 : 0.000015 f+3 : 0.000001 f-3 : 0.000001 2 N s : 3.614496 s : 3.614496 pz : 1.287682 p : 4.126415 px : 1.668921 py : 1.169811 dz2 : 0.017722 d : 0.086642 dxz : 0.016246 dyz : 0.019052 dx2y2 : 0.015998 dxy : 0.017625 f0 : 0.000285 f : 0.003253 f+1 : 0.000316 f-1 : 0.000698 f+2 : 0.000546 f-2 : 0.000382 f+3 : 0.000425 f-3 : 0.000600 3 N s : 3.531518 s : 3.531518 pz : 1.223385 p : 3.793017 px : 1.193459 py : 1.376172 dz2 : 0.010305 d : 0.062527 dxz : 0.011658 dyz : 0.011100 dx2y2 : 0.014839 dxy : 0.014626 f0 : 0.000409 f : 0.004521 f+1 : 0.000919 f-1 : 0.000527 f+2 : 0.000684 f-2 : 0.000598 f+3 : 0.000656 f-3 : 0.000728 4 N s : 3.546145 s : 3.546145 pz : 1.100966 p : 3.796886 px : 1.396835 py : 1.299084 dz2 : 0.015007 d : 0.062632 dxz : 0.015658 dyz : 0.015047 dx2y2 : 0.008627 dxy : 0.008294 f0 : 0.000961 f : 0.004437 f+1 : 0.001007 f-1 : 0.000928 f+2 : 0.000503 f-2 : 0.000461 f+3 : 0.000313 f-3 : 0.000265 5 N s : 3.533052 s : 3.533052 pz : 1.214503 p : 3.786857 px : 1.188965 py : 1.383388 dz2 : 0.011350 d : 0.062290 dxz : 0.011302 dyz : 0.010869 dx2y2 : 0.014568 dxy : 0.014202 f0 : 0.000370 f : 0.004497 f+1 : 0.000966 f-1 : 0.000513 f+2 : 0.000727 f-2 : 0.000659 f+3 : 0.000615 f-3 : 0.000647 6 N s : 3.606042 s : 3.606042 pz : 1.705895 p : 4.257034 px : 1.246563 py : 1.304576 dz2 : 0.011640 d : 0.085179 dxz : 0.016403 dyz : 0.017788 dx2y2 : 0.021814 dxy : 0.017535 f0 : 0.000500 f : 0.003340 f+1 : 0.000520 f-1 : 0.000692 f+2 : 0.000316 f-2 : 0.000237 f+3 : 0.000293 f-3 : 0.000781 7 C s : 2.918616 s : 2.918616 pz : 0.915870 p : 2.743309 px : 0.978445 py : 0.848994 dz2 : 0.011760 d : 0.054960 dxz : 0.005925 dyz : 0.013239 dx2y2 : 0.014230 dxy : 0.009806 8 C s : 3.206707 s : 3.206707 pz : 1.042384 p : 3.181641 px : 1.122097 py : 1.017160 dz2 : 0.008651 d : 0.044124 dxz : 0.009404 dyz : 0.008618 dx2y2 : 0.009096 dxy : 0.008355 9 C s : 3.086504 s : 3.086504 pz : 0.827081 p : 2.583034 px : 0.826232 py : 0.929720 dz2 : 0.020658 d : 0.097068 dxz : 0.014020 dyz : 0.028071 dx2y2 : 0.013926 dxy : 0.020393 10 C s : 3.225644 s : 3.225644 pz : 1.052464 p : 3.208389 px : 1.133366 py : 1.022559 dz2 : 0.008359 d : 0.043859 dxz : 0.009675 dyz : 0.008267 dx2y2 : 0.008763 dxy : 0.008794 11 O s : 3.756511 s : 3.756511 pz : 1.322011 p : 4.404744 px : 1.321477 py : 1.761256 dz2 : 0.005757 d : 0.018635 dxz : 0.005995 dyz : 0.002610 dx2y2 : 0.002516 dxy : 0.001758 12 C s : 2.989820 s : 2.989820 pz : 0.852187 p : 2.547844 px : 0.789117 py : 0.906540 dz2 : 0.023934 d : 0.136943 dxz : 0.030181 dyz : 0.017038 dx2y2 : 0.038043 dxy : 0.027747 13 C s : 2.805227 s : 2.805227 pz : 1.001475 p : 2.888110 px : 0.907660 py : 0.978975 dz2 : 0.014843 d : 0.051610 dxz : 0.005760 dyz : 0.008791 dx2y2 : 0.010741 dxy : 0.011476 14 C s : 2.992969 s : 2.992969 pz : 0.803653 p : 2.531257 px : 0.835075 py : 0.892528 dz2 : 0.023181 d : 0.137214 dxz : 0.037961 dyz : 0.014787 dx2y2 : 0.027892 dxy : 0.033392 15 C s : 2.751118 s : 2.751118 pz : 0.994476 p : 2.868404 px : 0.926819 py : 0.947109 dz2 : 0.013799 d : 0.050581 dxz : 0.005010 dyz : 0.009912 dx2y2 : 0.010601 dxy : 0.011259 16 O s : 3.745247 s : 3.745247 pz : 1.435556 p : 4.509163 px : 1.605150 py : 1.468456 dz2 : 0.003172 d : 0.017572 dxz : 0.004868 dyz : 0.002653 dx2y2 : 0.002933 dxy : 0.003946 17 C s : 3.158366 s : 3.158366 pz : 0.996566 p : 2.926478 px : 1.074906 py : 0.855006 dz2 : 0.004500 d : 0.053052 dxz : 0.012343 dyz : 0.016015 dx2y2 : 0.011512 dxy : 0.008682 18 H s : 0.853161 s : 0.853161 19 H s : 0.847072 s : 0.847072 20 H s : 0.840223 s : 0.840223 21 O s : 3.749005 s : 3.749005 pz : 1.578704 p : 4.483886 px : 1.344702 py : 1.560480 dz2 : 0.002203 d : 0.018266 dxz : 0.004256 dyz : 0.001185 dx2y2 : 0.005527 dxy : 0.005095 22 O s : 3.752203 s : 3.752203 pz : 1.654262 p : 4.518662 px : 1.280458 py : 1.583943 dz2 : 0.002499 d : 0.017488 dxz : 0.004166 dyz : 0.002598 dx2y2 : 0.004949 dxy : 0.003275 23 C s : 3.159562 s : 3.159562 pz : 1.029555 p : 2.924420 px : 0.982698 py : 0.912166 dz2 : 0.012530 d : 0.053268 dxz : 0.008623 dyz : 0.008071 dx2y2 : 0.011988 dxy : 0.012055 24 H s : 0.847774 s : 0.847774 25 H s : 0.842095 s : 0.842095 26 H s : 0.851206 s : 0.851206 27 O s : 3.740694 s : 3.740694 pz : 1.379524 p : 4.476429 px : 1.639554 py : 1.457350 dz2 : 0.004466 d : 0.018368 dxz : 0.003421 dyz : 0.004505 dx2y2 : 0.002544 dxy : 0.003432 28 C s : 2.932653 s : 2.932653 pz : 0.930652 p : 2.813279 px : 1.022862 py : 0.859766 dz2 : 0.005881 d : 0.060273 dxz : 0.010120 dyz : 0.008499 dx2y2 : 0.018279 dxy : 0.017495 29 C s : 2.780959 s : 2.780959 pz : 1.040981 p : 2.894535 px : 0.807114 py : 1.046439 dz2 : 0.011068 d : 0.050364 dxz : 0.012916 dyz : 0.004284 dx2y2 : 0.014651 dxy : 0.007445 30 C s : 2.925082 s : 2.925082 pz : 0.931323 p : 2.824795 px : 1.030285 py : 0.863186 dz2 : 0.006118 d : 0.060277 dxz : 0.010355 dyz : 0.008969 dx2y2 : 0.017632 dxy : 0.017203 31 C s : 3.235138 s : 3.235138 pz : 0.907504 p : 2.640046 px : 0.839118 py : 0.893424 dz2 : 0.005182 d : 0.055493 dxz : 0.006370 dyz : 0.011080 dx2y2 : 0.017188 dxy : 0.015674 32 C s : 3.224261 s : 3.224261 pz : 0.947231 p : 2.791589 px : 0.919162 py : 0.925196 dz2 : 0.003172 d : 0.034967 dxz : 0.005506 dyz : 0.005652 dx2y2 : 0.009154 dxy : 0.011483 33 C s : 3.224393 s : 3.224393 pz : 0.918288 p : 2.761383 px : 0.941811 py : 0.901284 dz2 : 0.004990 d : 0.036668 dxz : 0.005860 dyz : 0.004244 dx2y2 : 0.010307 dxy : 0.011267 34 C s : 3.319662 s : 3.319662 pz : 0.951471 p : 2.778584 px : 0.847649 py : 0.979463 dz2 : 0.003837 d : 0.034683 dxz : 0.004684 dyz : 0.005688 dx2y2 : 0.011573 dxy : 0.008902 35 H s : 0.891677 s : 0.891677 36 H s : 0.873816 s : 0.873816 37 H s : 0.866331 s : 0.866331 38 C s : 3.325365 s : 3.325365 pz : 0.930763 p : 2.757311 px : 0.846322 py : 0.980226 dz2 : 0.004141 d : 0.034761 dxz : 0.005265 dyz : 0.005847 dx2y2 : 0.010823 dxy : 0.008685 39 C s : 3.223623 s : 3.223623 pz : 0.921892 p : 2.762145 px : 0.940815 py : 0.899438 dz2 : 0.005489 d : 0.036677 dxz : 0.005995 dyz : 0.004589 dx2y2 : 0.009977 dxy : 0.010627 40 C s : 3.225046 s : 3.225046 pz : 0.942978 p : 2.794324 px : 0.920992 py : 0.930353 dz2 : 0.003337 d : 0.035023 dxz : 0.005841 dyz : 0.006193 dx2y2 : 0.008842 dxy : 0.010809 41 C s : 3.242785 s : 3.242785 pz : 0.911124 p : 2.643461 px : 0.842583 py : 0.889754 dz2 : 0.005707 d : 0.055461 dxz : 0.007222 dyz : 0.011569 dx2y2 : 0.015979 dxy : 0.014984 42 H s : 0.871042 s : 0.871042 43 H s : 0.874951 s : 0.874951 44 H s : 0.876456 s : 0.876456 45 H s : 0.896536 s : 0.896536 46 H s : 0.876005 s : 0.876005 47 H s : 0.878251 s : 0.878251 48 H s : 0.850790 s : 0.850790 49 H s : 0.879628 s : 0.879628 50 H s : 0.846461 s : 0.846461 51 H s : 0.881052 s : 0.881052 52 C s : 2.911906 s : 2.911906 pz : 0.909051 p : 2.730005 px : 0.970137 py : 0.850817 dz2 : 0.011470 d : 0.055182 dxz : 0.006381 dyz : 0.013869 dx2y2 : 0.013439 dxy : 0.010022 53 H s : 0.894766 s : 0.894766 54 C s : 2.966400 s : 2.966400 pz : 0.892921 p : 2.976692 px : 0.971086 py : 1.112686 dz2 : 0.009473 d : 0.043035 dxz : 0.009699 dyz : 0.010285 dx2y2 : 0.011389 dxy : 0.002190 55 H s : 0.824045 s : 0.824045 56 H s : 0.864779 s : 0.864779 57 H s : 0.822480 s : 0.822480 58 C s : 2.946467 s : 2.946467 pz : 1.060192 p : 2.843168 px : 0.867008 py : 0.915968 dz2 : 0.018551 d : 0.061132 dxz : 0.018789 dyz : 0.010671 dx2y2 : 0.006675 dxy : 0.006446 59 H s : 0.883873 s : 0.883873 60 H s : 0.846160 s : 0.846160 61 C s : 3.331396 s : 3.331396 pz : 0.812326 p : 2.780459 px : 0.979222 py : 0.988911 dz2 : 0.011361 d : 0.034487 dxz : 0.009093 dyz : 0.003701 dx2y2 : 0.005180 dxy : 0.005152 62 C s : 3.218508 s : 3.218508 pz : 0.961479 p : 2.761945 px : 0.898610 py : 0.901856 dz2 : 0.010236 d : 0.036876 dxz : 0.010619 dyz : 0.006930 dx2y2 : 0.004673 dxy : 0.004417 63 C s : 3.224353 s : 3.224353 pz : 0.895628 p : 2.795629 px : 0.932485 py : 0.967515 dz2 : 0.008535 d : 0.034874 dxz : 0.012240 dyz : 0.005209 dx2y2 : 0.004436 dxy : 0.004455 64 C s : 3.262310 s : 3.262310 pz : 0.868386 p : 2.642866 px : 0.873307 py : 0.901173 dz2 : 0.015167 d : 0.055376 dxz : 0.018621 dyz : 0.005693 dx2y2 : 0.007837 dxy : 0.008058 65 H s : 0.893858 s : 0.893858 66 H s : 0.876522 s : 0.876522 67 H s : 0.878256 s : 0.878256 68 H s : 0.852391 s : 0.852391 SPIN 0 Fes : 0.058977 s : 0.058977 pz : 0.027110 p : 0.031599 px : -0.001916 py : 0.006405 dz2 : 0.680187 d : 3.798502 dxz : 0.672666 dyz : 0.665484 dx2y2 : 0.836554 dxy : 0.943610 f0 : 0.000055 f : 0.001066 f+1 : 0.000404 f-1 : 0.000463 f+2 : 0.000031 f-2 : 0.000016 f+3 : 0.000061 f-3 : 0.000036 g0 : 0.000007 g : 0.000020 g+1 : 0.000005 g-1 : 0.000006 g+2 : 0.000001 g-2 : 0.000002 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.019930 s : 0.019930 pz : 0.183551 p : 0.820157 px : 0.303477 py : 0.333129 dz2 : -0.000111 d : -0.001767 dxz : -0.000834 dyz : -0.000916 dx2y2 : 0.000035 dxy : 0.000059 f0 : 0.000011 f : -0.000002 f+1 : -0.000009 f-1 : -0.000018 f+2 : 0.000005 f-2 : 0.000008 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.004105 s : 0.004105 pz : 0.005334 p : 0.045691 px : 0.038584 py : 0.001772 dz2 : 0.000143 d : 0.001497 dxz : 0.000608 dyz : 0.000065 dx2y2 : 0.000559 dxy : 0.000122 f0 : 0.000015 f : 0.000030 f+1 : 0.000000 f-1 : 0.000001 f+2 : -0.000002 f-2 : 0.000004 f+3 : 0.000016 f-3 : -0.000004 3 N s : 0.012077 s : 0.012077 pz : 0.003849 p : 0.031499 px : 0.007266 py : 0.020384 dz2 : 0.000381 d : 0.001975 dxz : -0.000017 dyz : -0.000024 dx2y2 : 0.000805 dxy : 0.000829 f0 : 0.000006 f : 0.000041 f+1 : -0.000003 f-1 : -0.000001 f+2 : 0.000008 f-2 : -0.000001 f+3 : 0.000008 f-3 : 0.000024 4 N s : 0.011783 s : 0.011783 pz : 0.002611 p : 0.029442 px : 0.019132 py : 0.007700 dz2 : 0.000082 d : 0.003007 dxz : 0.000744 dyz : 0.000078 dx2y2 : 0.001036 dxy : 0.001067 f0 : 0.000009 f : 0.000057 f+1 : 0.000006 f-1 : 0.000006 f+2 : 0.000013 f-2 : 0.000008 f+3 : 0.000008 f-3 : 0.000008 5 N s : 0.011137 s : 0.011137 pz : 0.004685 p : 0.031491 px : 0.008484 py : 0.018322 dz2 : 0.000395 d : 0.001716 dxz : -0.000035 dyz : -0.000009 dx2y2 : 0.000770 dxy : 0.000596 f0 : 0.000005 f : 0.000029 f+1 : -0.000003 f-1 : -0.000001 f+2 : 0.000007 f-2 : 0.000001 f+3 : 0.000004 f-3 : 0.000017 6 N s : -0.002825 s : -0.002825 pz : 0.011031 p : 0.013695 px : 0.001052 py : 0.001612 dz2 : 0.000503 d : 0.000548 dxz : 0.000009 dyz : 0.000022 dx2y2 : -0.000005 dxy : 0.000019 f0 : 0.000005 f : 0.000001 f+1 : -0.000003 f-1 : 0.000001 f+2 : 0.000001 f-2 : -0.000001 f+3 : -0.000001 f-3 : 0.000000 7 C s : -0.000455 s : -0.000455 pz : -0.000239 p : 0.000689 px : -0.000401 py : 0.001329 dz2 : 0.000005 d : 0.000441 dxz : 0.000020 dyz : -0.000003 dx2y2 : 0.000161 dxy : 0.000259 8 C s : -0.000042 s : -0.000042 pz : 0.000412 p : 0.000438 px : 0.000075 py : -0.000049 dz2 : 0.000000 d : 0.000003 dxz : -0.000007 dyz : 0.000010 dx2y2 : -0.000000 dxy : -0.000001 9 C s : 0.000304 s : 0.000304 pz : 0.000119 p : 0.000349 px : 0.000165 py : 0.000065 dz2 : 0.000027 d : 0.000032 dxz : 0.000002 dyz : -0.000001 dx2y2 : 0.000001 dxy : 0.000003 10 C s : -0.000147 s : -0.000147 pz : 0.000384 p : 0.000247 px : -0.000085 py : -0.000052 dz2 : -0.000003 d : 0.000001 dxz : -0.000003 dyz : 0.000007 dx2y2 : -0.000003 dxy : 0.000002 11 O s : -0.000001 s : -0.000001 pz : 0.000095 p : 0.000560 px : 0.000332 py : 0.000133 dz2 : -0.000000 d : -0.000001 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 12 C s : -0.000021 s : -0.000021 pz : 0.000058 p : 0.000013 px : -0.000016 py : -0.000029 dz2 : 0.000000 d : -0.000001 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : -0.000001 13 C s : 0.000011 s : 0.000011 pz : 0.000274 p : -0.000288 px : -0.000273 py : -0.000290 dz2 : 0.000080 d : 0.000193 dxz : 0.000026 dyz : 0.000078 dx2y2 : 0.000003 dxy : 0.000006 14 C s : -0.000008 s : -0.000008 pz : 0.000052 p : -0.000012 px : -0.000009 py : -0.000055 dz2 : -0.000001 d : -0.000002 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : 0.000000 15 C s : 0.000267 s : 0.000267 pz : 0.000540 p : 0.000205 px : -0.000118 py : -0.000216 dz2 : 0.000022 d : 0.000130 dxz : 0.000008 dyz : 0.000090 dx2y2 : 0.000003 dxy : 0.000007 16 O s : 0.000009 s : 0.000009 pz : 0.000005 p : 0.000044 px : 0.000040 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 17 C s : 0.000003 s : 0.000003 pz : 0.000003 p : 0.000004 px : 0.000003 py : -0.000002 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 H s : 0.000002 s : 0.000002 19 H s : 0.000001 s : 0.000001 20 H s : -0.000002 s : -0.000002 21 O s : 0.000010 s : 0.000010 pz : 0.000063 p : 0.000129 px : 0.000025 py : 0.000041 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 22 O s : 0.000006 s : 0.000006 pz : 0.000046 p : 0.000065 px : 0.000020 py : -0.000000 dz2 : 0.000001 d : 0.000001 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 23 C s : -0.000004 s : -0.000004 pz : -0.000002 p : -0.000004 px : -0.000003 py : 0.000001 dz2 : 0.000000 d : 0.000001 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 24 H s : 0.000007 s : 0.000007 25 H s : 0.000006 s : 0.000006 26 H s : -0.000000 s : -0.000000 27 O s : 0.000001 s : 0.000001 pz : 0.000034 p : 0.000127 px : 0.000081 py : 0.000013 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 28 C s : -0.000245 s : -0.000245 pz : 0.000597 p : 0.003838 px : 0.001608 py : 0.001633 dz2 : 0.000020 d : 0.000546 dxz : 0.000095 dyz : 0.000034 dx2y2 : -0.000006 dxy : 0.000403 29 C s : 0.000676 s : 0.000676 pz : 0.000489 p : 0.001417 px : 0.000629 py : 0.000300 dz2 : 0.000009 d : 0.000135 dxz : 0.000104 dyz : 0.000003 dx2y2 : 0.000019 dxy : 0.000001 30 C s : -0.000012 s : -0.000012 pz : 0.000820 p : 0.004593 px : 0.001924 py : 0.001850 dz2 : 0.000023 d : 0.000534 dxz : 0.000113 dyz : 0.000033 dx2y2 : 0.000001 dxy : 0.000364 31 C s : 0.001037 s : 0.001037 pz : 0.001723 p : 0.001320 px : -0.000592 py : 0.000189 dz2 : 0.000021 d : 0.000581 dxz : 0.000118 dyz : 0.000055 dx2y2 : 0.000360 dxy : 0.000027 32 C s : -0.000025 s : -0.000025 pz : -0.000408 p : 0.001316 px : -0.000045 py : 0.001768 dz2 : 0.000005 d : 0.000079 dxz : -0.000004 dyz : 0.000056 dx2y2 : 0.000000 dxy : 0.000022 33 C s : 0.000328 s : 0.000328 pz : 0.001685 p : 0.002028 px : 0.000045 py : 0.000298 dz2 : -0.000004 d : -0.000008 dxz : -0.000006 dyz : -0.000002 dx2y2 : 0.000003 dxy : 0.000001 34 C s : -0.000090 s : -0.000090 pz : -0.000244 p : 0.000616 px : -0.000045 py : 0.000905 dz2 : 0.000002 d : 0.000119 dxz : 0.000001 dyz : 0.000003 dx2y2 : 0.000071 dxy : 0.000042 35 H s : 0.001094 s : 0.001094 36 H s : -0.000192 s : -0.000192 37 H s : 0.003265 s : 0.003265 38 C s : -0.000157 s : -0.000157 pz : -0.000415 p : 0.000313 px : -0.000135 py : 0.000862 dz2 : 0.000006 d : 0.000117 dxz : 0.000002 dyz : 0.000004 dx2y2 : 0.000061 dxy : 0.000044 39 C s : 0.000430 s : 0.000430 pz : 0.001906 p : 0.002659 px : 0.000325 py : 0.000429 dz2 : -0.000006 d : -0.000012 dxz : -0.000005 dyz : -0.000003 dx2y2 : 0.000004 dxy : -0.000002 40 C s : -0.000068 s : -0.000068 pz : -0.000539 p : 0.000998 px : -0.000091 py : 0.001628 dz2 : 0.000004 d : 0.000087 dxz : -0.000002 dyz : 0.000065 dx2y2 : -0.000000 dxy : 0.000021 41 C s : 0.000306 s : 0.000306 pz : 0.001998 p : 0.001684 px : -0.000346 py : 0.000032 dz2 : 0.000017 d : 0.000536 dxz : 0.000126 dyz : 0.000066 dx2y2 : 0.000312 dxy : 0.000014 42 H s : 0.003175 s : 0.003175 43 H s : -0.000243 s : -0.000243 44 H s : 0.000832 s : 0.000832 45 H s : 0.001024 s : 0.001024 46 H s : 0.000814 s : 0.000814 47 H s : 0.001698 s : 0.001698 48 H s : 0.000071 s : 0.000071 49 H s : 0.002656 s : 0.002656 50 H s : -0.000055 s : -0.000055 51 H s : 0.001125 s : 0.001125 52 C s : -0.000595 s : -0.000595 pz : -0.000374 p : 0.000530 px : -0.000545 py : 0.001449 dz2 : 0.000003 d : 0.000457 dxz : 0.000031 dyz : 0.000002 dx2y2 : 0.000117 dxy : 0.000305 53 H s : 0.002864 s : 0.002864 54 C s : 0.000724 s : 0.000724 pz : -0.001102 p : -0.000253 px : 0.000945 py : -0.000095 dz2 : 0.000113 d : 0.000146 dxz : 0.000094 dyz : -0.000002 dx2y2 : -0.000054 dxy : -0.000004 55 H s : 0.001166 s : 0.001166 56 H s : -0.000212 s : -0.000212 57 H s : 0.001368 s : 0.001368 58 C s : -0.000201 s : -0.000201 pz : 0.002070 p : 0.006526 px : 0.001089 py : 0.003367 dz2 : 0.000124 d : 0.000563 dxz : 0.000348 dyz : 0.000101 dx2y2 : 0.000001 dxy : -0.000010 59 H s : 0.000876 s : 0.000876 60 H s : 0.000203 s : 0.000203 61 C s : -0.000270 s : -0.000270 pz : -0.000353 p : -0.001056 px : 0.000489 py : -0.001192 dz2 : 0.000042 d : 0.000173 dxz : 0.000051 dyz : 0.000006 dx2y2 : 0.000043 dxy : 0.000033 62 C s : 0.000976 s : 0.000976 pz : 0.000246 p : 0.006696 px : 0.001059 py : 0.005391 dz2 : -0.000001 d : -0.000042 dxz : -0.000006 dyz : -0.000014 dx2y2 : -0.000009 dxy : -0.000011 63 C s : -0.000517 s : -0.000517 pz : -0.000252 p : -0.002168 px : 0.000182 py : -0.002099 dz2 : 0.000004 d : 0.000163 dxz : 0.000074 dyz : 0.000027 dx2y2 : 0.000019 dxy : 0.000039 64 C s : 0.000500 s : 0.000500 pz : 0.000686 p : 0.004947 px : 0.000338 py : 0.003923 dz2 : 0.000290 d : 0.000319 dxz : 0.000011 dyz : 0.000012 dx2y2 : -0.000021 dxy : 0.000028 65 H s : 0.001432 s : 0.001432 66 H s : -0.000506 s : -0.000506 67 H s : 0.000995 s : 0.000995 68 H s : 0.004460 s : 0.004460 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.400613 3.854368 1 O : -0.421035 0.790748 2 N : -0.693635 0.066801 3 N : -0.530624 0.066017 4 N : -0.527510 0.062876 5 N : -0.534323 0.063993 6 N : -0.749278 0.032261 7 C : 0.166117 0.001162 8 C : -0.088337 0.000367 9 C : 0.119981 0.000500 10 C : -0.086347 0.000154 11 O : -0.121045 0.000561 12 C : 0.082887 -0.000001 13 C : 0.071499 -0.000300 14 C : 0.086923 -0.000011 15 C : 0.072447 0.000001 16 O : -0.057539 0.000073 17 C : -0.201110 0.000009 18 H : 0.132405 0.000002 19 H : 0.134977 0.000001 20 H : 0.139070 -0.000001 21 O : -0.181117 0.000168 22 O : -0.065217 0.000120 23 C : -0.201487 0.000008 24 H : 0.134260 0.000003 25 H : 0.138835 0.000003 26 H : 0.131923 0.000001 27 O : -0.173717 0.000147 28 C : 0.273933 0.004218 29 C : 0.080261 0.001185 30 C : 0.271989 0.004497 31 C : 0.232987 0.002329 32 C : -0.096412 0.001780 33 C : -0.059852 0.002075 34 C : -0.096185 0.001191 35 H : 0.155573 0.000766 36 H : 0.157130 -0.000102 37 H : 0.170358 0.001851 38 C : -0.093550 0.000968 39 C : -0.061417 0.002626 40 C : -0.097526 0.001444 41 C : 0.230382 0.002416 42 H : 0.165391 0.001613 43 H : 0.156438 -0.000131 44 H : 0.157885 0.000599 45 H : 0.154982 0.000730 46 H : 0.158342 0.000580 47 H : 0.145208 0.001158 48 H : 0.160986 0.000127 49 H : 0.160061 0.002251 50 H : 0.164804 0.000167 51 H : 0.144099 0.000716 52 C : 0.168600 0.001136 53 H : 0.157819 0.002431 54 C : -0.025591 -0.000763 55 H : 0.164632 0.000192 56 H : 0.138822 0.000231 57 H : 0.164563 0.000271 58 C : 0.278968 0.007221 59 H : 0.150886 0.000756 60 H : 0.177355 0.000179 61 C : -0.098894 0.000149 62 C : -0.058039 0.006238 63 C : -0.104963 -0.001283 64 C : 0.225424 0.004887 65 H : 0.156393 0.000948 66 H : 0.155555 -0.000279 67 H : 0.157063 0.000720 68 H : 0.177150 0.001881 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.312571 s : 6.312571 pz : 4.329878 p : 12.935661 px : 4.305047 py : 4.300736 dz2 : 1.592940 d : 7.128516 dxz : 1.484881 dyz : 1.462323 dx2y2 : 1.432981 dxy : 1.155391 f0 : 0.009249 f : 0.023679 f+1 : 0.004297 f-1 : 0.004553 f+2 : 0.001274 f-2 : 0.000272 f+3 : 0.002600 f-3 : 0.001433 g0 : 0.000089 g : 0.000185 g+1 : 0.000037 g-1 : 0.000029 g+2 : 0.000007 g-2 : 0.000004 g+3 : 0.000005 g-3 : 0.000002 g+4 : 0.000006 g-4 : 0.000007 1 O s : 3.654821 s : 3.654821 pz : 1.651063 p : 4.732105 px : 1.549987 py : 1.531055 dz2 : 0.016310 d : 0.031912 dxz : 0.007568 dyz : 0.007136 dx2y2 : 0.000534 dxy : 0.000364 f0 : 0.001041 f : 0.002197 f+1 : 0.000544 f-1 : 0.000506 f+2 : 0.000056 f-2 : 0.000046 f+3 : 0.000002 f-3 : 0.000002 2 N s : 3.203959 s : 3.203959 pz : 1.310205 p : 4.159039 px : 1.581956 py : 1.266878 dz2 : 0.060164 d : 0.309029 dxz : 0.051037 dyz : 0.086895 dx2y2 : 0.063067 dxy : 0.047866 f0 : 0.002539 f : 0.021608 f+1 : 0.002410 f-1 : 0.004550 f+2 : 0.003121 f-2 : 0.003448 f+3 : 0.002482 f-3 : 0.003060 3 N s : 3.223199 s : 3.223199 pz : 1.252754 p : 4.023405 px : 1.319029 py : 1.451623 dz2 : 0.035252 d : 0.259626 dxz : 0.051498 dyz : 0.034857 dx2y2 : 0.072168 dxy : 0.065851 f0 : 0.002410 f : 0.024393 f+1 : 0.002646 f-1 : 0.002150 f+2 : 0.003877 f-2 : 0.003406 f+3 : 0.004364 f-3 : 0.005540 4 N s : 3.219481 s : 3.219481 pz : 1.308434 p : 4.027402 px : 1.442626 py : 1.276342 dz2 : 0.081222 d : 0.256652 dxz : 0.078528 dyz : 0.053654 dx2y2 : 0.023164 dxy : 0.020085 f0 : 0.005900 f : 0.023976 f+1 : 0.006089 f-1 : 0.003257 f+2 : 0.003502 f-2 : 0.003266 f+3 : 0.000962 f-3 : 0.000998 5 N s : 3.226131 s : 3.226131 pz : 1.258529 p : 4.024833 px : 1.314577 py : 1.451727 dz2 : 0.038608 d : 0.258950 dxz : 0.052829 dyz : 0.036545 dx2y2 : 0.068400 dxy : 0.062568 f0 : 0.002452 f : 0.024408 f+1 : 0.002762 f-1 : 0.002334 f+2 : 0.004131 f-2 : 0.003573 f+3 : 0.004238 f-3 : 0.004919 6 N s : 3.221548 s : 3.221548 pz : 1.620014 p : 4.197704 px : 1.282091 py : 1.295600 dz2 : 0.042186 d : 0.307411 dxz : 0.044973 dyz : 0.054292 dx2y2 : 0.086684 dxy : 0.079276 f0 : 0.001598 f : 0.022615 f+1 : 0.002442 f-1 : 0.003071 f+2 : 0.003747 f-2 : 0.003460 f+3 : 0.003162 f-3 : 0.005135 7 C s : 2.797022 s : 2.797022 pz : 0.955930 p : 2.909275 px : 1.059211 py : 0.894133 dz2 : 0.031123 d : 0.127586 dxz : 0.012325 dyz : 0.030092 dx2y2 : 0.031700 dxy : 0.022346 8 C s : 2.858095 s : 2.858095 pz : 1.021978 p : 3.118254 px : 1.053450 py : 1.042827 dz2 : 0.023869 d : 0.111988 dxz : 0.020196 dyz : 0.022293 dx2y2 : 0.025341 dxy : 0.020289 9 C s : 2.859962 s : 2.859962 pz : 0.917743 p : 2.792297 px : 0.858353 py : 1.016201 dz2 : 0.041586 d : 0.227760 dxz : 0.036881 dyz : 0.068795 dx2y2 : 0.030607 dxy : 0.049891 10 C s : 2.860396 s : 2.860396 pz : 1.023278 p : 3.115193 px : 1.051753 py : 1.040162 dz2 : 0.022808 d : 0.110758 dxz : 0.020787 dyz : 0.021107 dx2y2 : 0.024261 dxy : 0.021795 11 O s : 3.542427 s : 3.542427 pz : 1.403934 p : 4.546262 px : 1.373072 py : 1.769256 dz2 : 0.008187 d : 0.032357 dxz : 0.012625 dyz : 0.004635 dx2y2 : 0.003862 dxy : 0.003047 12 C s : 2.835218 s : 2.835218 pz : 0.909480 p : 2.774065 px : 0.919353 py : 0.945232 dz2 : 0.046520 d : 0.307830 dxz : 0.070777 dyz : 0.041160 dx2y2 : 0.086716 dxy : 0.062657 13 C s : 2.831640 s : 2.831640 pz : 1.060651 p : 2.980479 px : 0.950017 py : 0.969810 dz2 : 0.034449 d : 0.116383 dxz : 0.012522 dyz : 0.017937 dx2y2 : 0.027869 dxy : 0.023605 14 C s : 2.835401 s : 2.835401 pz : 0.873407 p : 2.769622 px : 0.971885 py : 0.924330 dz2 : 0.047823 d : 0.308055 dxz : 0.088775 dyz : 0.032171 dx2y2 : 0.063105 dxy : 0.076181 15 C s : 2.831019 s : 2.831019 pz : 1.064119 p : 2.981447 px : 0.975429 py : 0.941899 dz2 : 0.032091 d : 0.115086 dxz : 0.010892 dyz : 0.020580 dx2y2 : 0.026157 dxy : 0.025366 16 O s : 3.437680 s : 3.437680 pz : 1.462038 p : 4.585317 px : 1.637545 py : 1.485734 dz2 : 0.005674 d : 0.034542 dxz : 0.009922 dyz : 0.006801 dx2y2 : 0.005340 dxy : 0.006805 17 C s : 2.973488 s : 2.973488 pz : 1.051200 p : 3.113281 px : 1.130143 py : 0.931938 dz2 : 0.008127 d : 0.114340 dxz : 0.028319 dyz : 0.034240 dx2y2 : 0.025139 dxy : 0.018515 18 H s : 0.867595 s : 0.867595 19 H s : 0.865023 s : 0.865023 20 H s : 0.860930 s : 0.860930 21 O s : 3.540142 s : 3.540142 pz : 1.579065 p : 4.609331 px : 1.456096 py : 1.574170 dz2 : 0.004249 d : 0.031644 dxz : 0.006790 dyz : 0.001614 dx2y2 : 0.009487 dxy : 0.009504 22 O s : 3.435764 s : 3.435764 pz : 1.654938 p : 4.594994 px : 1.348898 py : 1.591158 dz2 : 0.004508 d : 0.034459 dxz : 0.007910 dyz : 0.004026 dx2y2 : 0.011119 dxy : 0.006896 23 C s : 2.973181 s : 2.973181 pz : 1.089604 p : 3.113473 px : 1.037306 py : 0.986563 dz2 : 0.028420 d : 0.114832 dxz : 0.018110 dyz : 0.016685 dx2y2 : 0.026665 dxy : 0.024953 24 H s : 0.865740 s : 0.865740 25 H s : 0.861165 s : 0.861165 26 H s : 0.868077 s : 0.868077 27 O s : 3.542243 s : 3.542243 pz : 1.432414 p : 4.599765 px : 1.664479 py : 1.502871 dz2 : 0.005738 d : 0.031709 dxz : 0.006547 dyz : 0.009410 dx2y2 : 0.003990 dxy : 0.006025 28 C s : 2.753286 s : 2.753286 pz : 0.892622 p : 2.828644 px : 0.935278 py : 1.000743 dz2 : 0.012995 d : 0.144137 dxz : 0.021900 dyz : 0.020204 dx2y2 : 0.038923 dxy : 0.050115 29 C s : 2.823537 s : 2.823537 pz : 1.044778 p : 2.982798 px : 0.856697 py : 1.081322 dz2 : 0.024101 d : 0.113405 dxz : 0.031318 dyz : 0.009709 dx2y2 : 0.030662 dxy : 0.017616 30 C s : 2.753158 s : 2.753158 pz : 0.896763 p : 2.830440 px : 0.933135 py : 1.000542 dz2 : 0.013683 d : 0.144413 dxz : 0.022502 dyz : 0.021542 dx2y2 : 0.037698 dxy : 0.048988 31 C s : 2.797518 s : 2.797518 pz : 0.877005 p : 2.842710 px : 0.991472 py : 0.974233 dz2 : 0.010964 d : 0.126785 dxz : 0.012733 dyz : 0.023940 dx2y2 : 0.046716 dxy : 0.032432 32 C s : 2.898045 s : 2.898045 pz : 0.983188 p : 3.110275 px : 1.066736 py : 1.060351 dz2 : 0.007097 d : 0.088092 dxz : 0.012386 dyz : 0.011760 dx2y2 : 0.025780 dxy : 0.031069 33 C s : 2.902026 s : 2.902026 pz : 0.936722 p : 3.066417 px : 1.063716 py : 1.065979 dz2 : 0.010132 d : 0.091409 dxz : 0.014937 dyz : 0.009617 dx2y2 : 0.027459 dxy : 0.029264 34 C s : 2.895751 s : 2.895751 pz : 0.995525 p : 3.112115 px : 1.063606 py : 1.052984 dz2 : 0.008017 d : 0.088319 dxz : 0.009668 dyz : 0.014651 dx2y2 : 0.031094 dxy : 0.024889 35 H s : 0.844427 s : 0.844427 36 H s : 0.842870 s : 0.842870 37 H s : 0.829642 s : 0.829642 38 C s : 2.896914 s : 2.896914 pz : 0.997901 p : 3.108335 px : 1.060657 py : 1.049777 dz2 : 0.008645 d : 0.088301 dxz : 0.011240 dyz : 0.015604 dx2y2 : 0.029010 dxy : 0.023802 39 C s : 2.902016 s : 2.902016 pz : 0.949864 p : 3.067933 px : 1.056308 py : 1.061761 dz2 : 0.011204 d : 0.091469 dxz : 0.015989 dyz : 0.010829 dx2y2 : 0.026087 dxy : 0.027359 40 C s : 2.898042 s : 2.898042 pz : 0.991718 p : 3.111289 px : 1.062199 py : 1.057372 dz2 : 0.007498 d : 0.088196 dxz : 0.013411 dyz : 0.013250 dx2y2 : 0.024605 dxy : 0.029431 41 C s : 2.797012 s : 2.797012 pz : 0.883525 p : 2.845647 px : 0.986264 py : 0.975857 dz2 : 0.012153 d : 0.126960 dxz : 0.014776 dyz : 0.025320 dx2y2 : 0.043673 dxy : 0.031037 42 H s : 0.834609 s : 0.834609 43 H s : 0.843562 s : 0.843562 44 H s : 0.842115 s : 0.842115 45 H s : 0.845018 s : 0.845018 46 H s : 0.841658 s : 0.841658 47 H s : 0.854792 s : 0.854792 48 H s : 0.839014 s : 0.839014 49 H s : 0.839939 s : 0.839939 50 H s : 0.835196 s : 0.835196 51 H s : 0.855901 s : 0.855901 52 C s : 2.797063 s : 2.797063 pz : 0.950390 p : 2.907012 px : 1.062541 py : 0.894081 dz2 : 0.029856 d : 0.127325 dxz : 0.013847 dyz : 0.030850 dx2y2 : 0.029678 dxy : 0.023095 53 H s : 0.842181 s : 0.842181 54 C s : 2.872774 s : 2.872774 pz : 0.914528 p : 3.059235 px : 1.026705 py : 1.118001 dz2 : 0.019653 d : 0.093583 dxz : 0.018512 dyz : 0.025264 dx2y2 : 0.025979 dxy : 0.004174 55 H s : 0.835368 s : 0.835368 56 H s : 0.861178 s : 0.861178 57 H s : 0.835437 s : 0.835437 58 C s : 2.756942 s : 2.756942 pz : 0.940153 p : 2.819575 px : 0.992825 py : 0.886597 dz2 : 0.038962 d : 0.144515 dxz : 0.050857 dyz : 0.024315 dx2y2 : 0.015538 dxy : 0.014842 59 H s : 0.849114 s : 0.849114 60 H s : 0.822645 s : 0.822645 61 C s : 2.895489 s : 2.895489 pz : 1.078293 p : 3.115906 px : 1.045862 py : 0.991751 dz2 : 0.027672 d : 0.087499 dxz : 0.025696 dyz : 0.007654 dx2y2 : 0.013332 dxy : 0.013145 62 C s : 2.902528 s : 2.902528 pz : 1.087167 p : 3.063623 px : 1.055566 py : 0.920890 dz2 : 0.029631 d : 0.091888 dxz : 0.029242 dyz : 0.015762 dx2y2 : 0.008846 dxy : 0.008408 63 C s : 2.897234 s : 2.897234 pz : 1.081287 p : 3.119522 px : 1.056916 py : 0.981320 dz2 : 0.024302 d : 0.088207 dxz : 0.032547 dyz : 0.011071 dx2y2 : 0.010448 dxy : 0.009839 64 C s : 2.800572 s : 2.800572 pz : 0.999789 p : 2.848043 px : 0.974970 py : 0.873284 dz2 : 0.038752 d : 0.125961 dxz : 0.036986 dyz : 0.010052 dx2y2 : 0.020169 dxy : 0.020001 65 H s : 0.843607 s : 0.843607 66 H s : 0.844445 s : 0.844445 67 H s : 0.842937 s : 0.842937 68 H s : 0.822850 s : 0.822850 SPIN 0 Fes : 0.014770 s : 0.014770 pz : 0.036108 p : 0.045543 px : 0.001697 py : 0.007739 dz2 : 0.667353 d : 3.790438 dxz : 0.680639 dyz : 0.676211 dx2y2 : 0.831063 dxy : 0.935172 f0 : 0.000594 f : 0.003569 f+1 : 0.001183 f-1 : 0.001306 f+2 : 0.000166 f-2 : 0.000025 f+3 : 0.000227 f-3 : 0.000068 g0 : 0.000020 g : 0.000047 g+1 : 0.000011 g-1 : 0.000012 g+2 : 0.000002 g-2 : 0.000002 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000000 1 O s : 0.012174 s : 0.012174 pz : 0.167790 p : 0.769154 px : 0.285752 py : 0.315612 dz2 : 0.004033 d : 0.008543 dxz : 0.002177 dyz : 0.001848 dx2y2 : 0.000263 dxy : 0.000223 f0 : 0.000392 f : 0.000877 f+1 : 0.000223 f-1 : 0.000190 f+2 : 0.000035 f-2 : 0.000036 f+3 : 0.000000 f-3 : 0.000001 2 N s : 0.009621 s : 0.009621 pz : 0.005595 p : 0.052274 px : 0.044604 py : 0.002076 dz2 : 0.000359 d : 0.004681 dxz : 0.002060 dyz : 0.000064 dx2y2 : 0.001745 dxy : 0.000453 f0 : 0.000015 f : 0.000225 f+1 : 0.000048 f-1 : 0.000007 f+2 : 0.000086 f-2 : 0.000002 f+3 : 0.000050 f-3 : 0.000017 3 N s : 0.013391 s : 0.013391 pz : 0.005014 p : 0.045395 px : 0.009888 py : 0.030493 dz2 : 0.001550 d : 0.006843 dxz : 0.000472 dyz : 0.000582 dx2y2 : 0.002117 dxy : 0.002120 f0 : 0.000020 f : 0.000388 f+1 : 0.000010 f-1 : 0.000023 f+2 : 0.000044 f-2 : 0.000010 f+3 : 0.000143 f-3 : 0.000139 4 N s : 0.012128 s : 0.012128 pz : 0.004918 p : 0.040821 px : 0.027674 py : 0.008230 dz2 : 0.000516 d : 0.009485 dxz : 0.002322 dyz : 0.000260 dx2y2 : 0.003728 dxy : 0.002660 f0 : 0.000079 f : 0.000442 f+1 : 0.000065 f-1 : 0.000028 f+2 : 0.000087 f-2 : 0.000043 f+3 : 0.000072 f-3 : 0.000066 5 N s : 0.013141 s : 0.013141 pz : 0.004768 p : 0.044198 px : 0.008979 py : 0.030451 dz2 : 0.001555 d : 0.006313 dxz : 0.000441 dyz : 0.000605 dx2y2 : 0.002044 dxy : 0.001667 f0 : 0.000018 f : 0.000341 f+1 : 0.000011 f-1 : 0.000028 f+2 : 0.000035 f-2 : 0.000014 f+3 : 0.000108 f-3 : 0.000126 6 N s : 0.006600 s : 0.006600 pz : 0.020663 p : 0.023848 px : 0.001690 py : 0.001496 dz2 : 0.001205 d : 0.001742 dxz : 0.000256 dyz : 0.000334 dx2y2 : -0.000070 dxy : 0.000016 f0 : 0.000053 f : 0.000071 f+1 : 0.000003 f-1 : 0.000018 f+2 : -0.000001 f-2 : -0.000005 f+3 : 0.000002 f-3 : 0.000002 7 C s : -0.000064 s : -0.000064 pz : -0.000313 p : 0.000017 px : -0.000404 py : 0.000734 dz2 : 0.000017 d : 0.001209 dxz : 0.000054 dyz : 0.000061 dx2y2 : 0.000371 dxy : 0.000706 8 C s : 0.000146 s : 0.000146 pz : 0.000114 p : 0.000206 px : 0.000062 py : 0.000030 dz2 : 0.000004 d : 0.000014 dxz : -0.000014 dyz : 0.000030 dx2y2 : -0.000004 dxy : -0.000002 9 C s : 0.000058 s : 0.000058 pz : 0.000102 p : 0.000360 px : 0.000190 py : 0.000067 dz2 : 0.000065 d : 0.000082 dxz : 0.000013 dyz : -0.000002 dx2y2 : 0.000002 dxy : 0.000005 10 C s : 0.000036 s : 0.000036 pz : 0.000148 p : 0.000105 px : -0.000046 py : 0.000003 dz2 : -0.000003 d : 0.000013 dxz : -0.000004 dyz : 0.000023 dx2y2 : -0.000010 dxy : 0.000005 11 O s : 0.000017 s : 0.000017 pz : 0.000095 p : 0.000542 px : 0.000327 py : 0.000120 dz2 : 0.000000 d : 0.000002 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 12 C s : -0.000012 s : -0.000012 pz : 0.000038 p : 0.000013 px : 0.000013 py : -0.000038 dz2 : 0.000002 d : -0.000001 dxz : 0.000001 dyz : -0.000001 dx2y2 : -0.000002 dxy : -0.000001 13 C s : -0.000140 s : -0.000140 pz : -0.000223 p : -0.000710 px : -0.000217 py : -0.000269 dz2 : 0.000186 d : 0.000550 dxz : 0.000081 dyz : 0.000247 dx2y2 : 0.000017 dxy : 0.000019 14 C s : -0.000022 s : -0.000022 pz : 0.000035 p : 0.000015 px : 0.000027 py : -0.000048 dz2 : -0.000001 d : -0.000004 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000002 dxy : 0.000001 15 C s : -0.000111 s : -0.000111 pz : 0.000019 p : -0.000279 px : -0.000108 py : -0.000189 dz2 : 0.000047 d : 0.000391 dxz : 0.000021 dyz : 0.000292 dx2y2 : 0.000011 dxy : 0.000019 16 O s : 0.000018 s : 0.000018 pz : 0.000003 p : 0.000055 px : 0.000047 py : 0.000006 dz2 : 0.000000 d : 0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000001 17 C s : 0.000004 s : 0.000004 pz : 0.000004 p : 0.000005 px : 0.000002 py : -0.000001 dz2 : 0.000000 d : 0.000001 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 18 H s : 0.000002 s : 0.000002 19 H s : 0.000001 s : 0.000001 20 H s : -0.000001 s : -0.000001 21 O s : 0.000024 s : 0.000024 pz : 0.000075 p : 0.000143 px : 0.000023 py : 0.000045 dz2 : 0.000001 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 22 O s : 0.000025 s : 0.000025 pz : 0.000073 p : 0.000094 px : 0.000017 py : 0.000005 dz2 : 0.000001 d : 0.000001 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000000 23 C s : 0.000002 s : 0.000002 pz : 0.000002 p : 0.000004 px : 0.000001 py : 0.000001 dz2 : 0.000001 d : 0.000002 dxz : 0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000000 24 H s : 0.000003 s : 0.000003 25 H s : 0.000003 s : 0.000003 26 H s : 0.000001 s : 0.000001 27 O s : 0.000013 s : 0.000013 pz : 0.000030 p : 0.000134 px : 0.000085 py : 0.000019 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 28 C s : 0.000091 s : 0.000091 pz : 0.000796 p : 0.002560 px : 0.001906 py : -0.000141 dz2 : 0.000108 d : 0.001567 dxz : 0.000194 dyz : 0.000112 dx2y2 : -0.000006 dxy : 0.001159 29 C s : -0.000084 s : -0.000084 pz : 0.000273 p : 0.000819 px : 0.000414 py : 0.000133 dz2 : 0.000031 d : 0.000449 dxz : 0.000332 dyz : 0.000020 dx2y2 : 0.000053 dxy : 0.000013 30 C s : 0.000075 s : 0.000075 pz : 0.001181 p : 0.002899 px : 0.001960 py : -0.000242 dz2 : 0.000121 d : 0.001523 dxz : 0.000211 dyz : 0.000116 dx2y2 : -0.000006 dxy : 0.001082 31 C s : -0.000300 s : -0.000300 pz : 0.001650 p : 0.000991 px : 0.000121 py : -0.000781 dz2 : 0.000061 d : 0.001637 dxz : 0.000168 dyz : 0.000254 dx2y2 : 0.001091 dxy : 0.000063 32 C s : 0.000460 s : 0.000460 pz : -0.000304 p : 0.001118 px : 0.000056 py : 0.001366 dz2 : 0.000011 d : 0.000203 dxz : -0.000009 dyz : 0.000153 dx2y2 : 0.000006 dxy : 0.000042 33 C s : 0.000157 s : 0.000157 pz : 0.001565 p : 0.001936 px : 0.000111 py : 0.000260 dz2 : -0.000006 d : -0.000017 dxz : -0.000016 dyz : -0.000001 dx2y2 : 0.000005 dxy : 0.000000 34 C s : 0.000384 s : 0.000384 pz : -0.000166 p : 0.000491 px : -0.000049 py : 0.000707 dz2 : 0.000002 d : 0.000315 dxz : 0.000005 dyz : 0.000016 dx2y2 : 0.000146 dxy : 0.000147 35 H s : 0.000766 s : 0.000766 36 H s : -0.000102 s : -0.000102 37 H s : 0.001851 s : 0.001851 38 C s : 0.000364 s : 0.000364 pz : -0.000309 p : 0.000286 px : -0.000118 py : 0.000712 dz2 : 0.000010 d : 0.000317 dxz : 0.000007 dyz : 0.000019 dx2y2 : 0.000124 dxy : 0.000157 39 C s : 0.000166 s : 0.000166 pz : 0.001790 p : 0.002488 px : 0.000326 py : 0.000372 dz2 : -0.000010 d : -0.000028 dxz : -0.000013 dyz : -0.000003 dx2y2 : 0.000006 dxy : -0.000007 40 C s : 0.000398 s : 0.000398 pz : -0.000399 p : 0.000822 px : -0.000008 py : 0.001229 dz2 : 0.000006 d : 0.000225 dxz : -0.000003 dyz : 0.000176 dx2y2 : 0.000004 dxy : 0.000042 41 C s : -0.000400 s : -0.000400 pz : 0.002186 p : 0.001272 px : 0.000071 py : -0.000984 dz2 : 0.000049 d : 0.001544 dxz : 0.000182 dyz : 0.000298 dx2y2 : 0.000970 dxy : 0.000045 42 H s : 0.001613 s : 0.001613 43 H s : -0.000131 s : -0.000131 44 H s : 0.000599 s : 0.000599 45 H s : 0.000730 s : 0.000730 46 H s : 0.000580 s : 0.000580 47 H s : 0.001158 s : 0.001158 48 H s : 0.000127 s : 0.000127 49 H s : 0.002251 s : 0.002251 50 H s : 0.000167 s : 0.000167 51 H s : 0.000716 s : 0.000716 52 C s : -0.000089 s : -0.000089 pz : -0.000343 p : -0.000014 px : -0.000435 py : 0.000763 dz2 : 0.000014 d : 0.001239 dxz : 0.000082 dyz : 0.000087 dx2y2 : 0.000260 dxy : 0.000796 53 H s : 0.002431 s : 0.002431 54 C s : -0.000740 s : -0.000740 pz : -0.000412 p : -0.000566 px : -0.000075 py : -0.000079 dz2 : 0.000222 d : 0.000543 dxz : 0.000325 dyz : 0.000002 dx2y2 : -0.000001 dxy : -0.000006 55 H s : 0.000192 s : 0.000192 56 H s : 0.000231 s : 0.000231 57 H s : 0.000271 s : 0.000271 58 C s : -0.000060 s : -0.000060 pz : 0.002104 p : 0.005752 px : 0.000368 py : 0.003280 dz2 : 0.000146 d : 0.001529 dxz : 0.001072 dyz : 0.000293 dx2y2 : 0.000033 dxy : -0.000013 59 H s : 0.000756 s : 0.000756 60 H s : 0.000179 s : 0.000179 61 C s : 0.000440 s : 0.000440 pz : -0.000144 p : -0.000738 px : 0.000449 py : -0.001043 dz2 : 0.000092 d : 0.000447 dxz : 0.000168 dyz : 0.000022 dx2y2 : 0.000084 dxy : 0.000081 62 C s : 0.000327 s : 0.000327 pz : 0.000172 p : 0.006017 px : 0.000896 py : 0.004949 dz2 : -0.000004 d : -0.000106 dxz : -0.000024 dyz : -0.000040 dx2y2 : -0.000018 dxy : -0.000020 63 C s : -0.000037 s : -0.000037 pz : -0.000079 p : -0.001671 px : 0.000205 py : -0.001797 dz2 : 0.000027 d : 0.000425 dxz : 0.000194 dyz : 0.000063 dx2y2 : 0.000045 dxy : 0.000096 64 C s : -0.000592 s : -0.000592 pz : 0.001336 p : 0.004476 px : -0.000298 py : 0.003438 dz2 : 0.000709 d : 0.001003 dxz : 0.000097 dyz : 0.000022 dx2y2 : 0.000022 dxy : 0.000152 65 H s : 0.000948 s : 0.000948 66 H s : -0.000279 s : -0.000279 67 H s : 0.000720 s : 0.000720 68 H s : 0.001881 s : 0.001881 ***************************** * 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 25.2476 26.0000 0.7524 6.6796 3.4616 3.2180 1 O 8.7248 8.0000 -0.7248 2.0537 1.8064 0.2473 2 N 7.8308 7.0000 -0.8308 3.1882 3.1847 0.0035 3 N 7.3916 7.0000 -0.3916 3.1328 3.1295 0.0033 4 N 7.4101 7.0000 -0.4101 3.0588 3.0558 0.0030 5 N 7.3867 7.0000 -0.3867 3.0576 3.0543 0.0033 6 N 7.9516 7.0000 -0.9516 3.4604 3.4595 0.0009 7 C 5.7169 6.0000 0.2831 3.7051 3.7051 0.0000 8 C 6.4325 6.0000 -0.4325 3.7975 3.7975 0.0000 9 C 5.7666 6.0000 0.2334 4.1328 4.1328 0.0000 10 C 6.4779 6.0000 -0.4779 3.8051 3.8051 0.0000 11 O 8.1799 8.0000 -0.1799 2.3380 2.3380 0.0000 12 C 5.6746 6.0000 0.3254 4.2393 4.2393 0.0000 13 C 5.7449 6.0000 0.2551 3.8940 3.8939 0.0000 14 C 5.6614 6.0000 0.3386 4.2282 4.2282 0.0000 15 C 5.6701 6.0000 0.3299 3.8367 3.8367 0.0000 16 O 8.2720 8.0000 -0.2720 2.2903 2.2903 0.0000 17 C 6.1379 6.0000 -0.1379 3.8128 3.8128 0.0000 18 H 0.8532 1.0000 0.1468 0.9600 0.9600 0.0000 19 H 0.8471 1.0000 0.1529 0.9550 0.9550 0.0000 20 H 0.8402 1.0000 0.1598 0.9505 0.9505 0.0000 21 O 8.2512 8.0000 -0.2512 2.2598 2.2598 0.0000 22 O 8.2884 8.0000 -0.2884 2.2590 2.2590 0.0000 23 C 6.1372 6.0000 -0.1372 3.8147 3.8147 0.0000 24 H 0.8478 1.0000 0.1522 0.9552 0.9552 0.0000 25 H 0.8421 1.0000 0.1579 0.9504 0.9504 0.0000 26 H 0.8512 1.0000 0.1488 0.9576 0.9576 0.0000 27 O 8.2355 8.0000 -0.2355 2.2746 2.2746 0.0000 28 C 5.8062 6.0000 0.1938 3.9535 3.9535 0.0000 29 C 5.7259 6.0000 0.2741 3.7730 3.7730 0.0000 30 C 5.8102 6.0000 0.1898 3.9697 3.9697 0.0000 31 C 5.9307 6.0000 0.0693 3.8834 3.8834 0.0000 32 C 6.0508 6.0000 -0.0508 3.6802 3.6801 0.0000 33 C 6.0224 6.0000 -0.0224 3.7356 3.7356 0.0000 34 C 6.1329 6.0000 -0.1329 3.7802 3.7802 0.0000 35 H 0.8917 1.0000 0.1083 0.9711 0.9711 0.0000 36 H 0.8738 1.0000 0.1262 0.9490 0.9490 0.0000 37 H 0.8663 1.0000 0.1337 0.9428 0.9428 0.0000 38 C 6.1174 6.0000 -0.1174 3.7724 3.7724 0.0000 39 C 6.0224 6.0000 -0.0224 3.7259 3.7259 0.0000 40 C 6.0544 6.0000 -0.0544 3.6852 3.6852 0.0000 41 C 5.9417 6.0000 0.0583 3.8875 3.8875 0.0000 42 H 0.8710 1.0000 0.1290 0.9497 0.9497 0.0000 43 H 0.8750 1.0000 0.1250 0.9489 0.9489 0.0000 44 H 0.8765 1.0000 0.1235 0.9523 0.9523 0.0000 45 H 0.8965 1.0000 0.1035 0.9807 0.9807 0.0000 46 H 0.8760 1.0000 0.1240 0.9521 0.9521 0.0000 47 H 0.8783 1.0000 0.1217 0.9698 0.9698 0.0000 48 H 0.8508 1.0000 0.1492 0.9626 0.9626 0.0000 49 H 0.8796 1.0000 0.1204 0.9878 0.9878 0.0000 50 H 0.8465 1.0000 0.1535 0.9609 0.9609 0.0000 51 H 0.8811 1.0000 0.1189 0.9783 0.9783 0.0000 52 C 5.6971 6.0000 0.3029 3.6830 3.6830 0.0000 53 H 0.8948 1.0000 0.1052 0.9956 0.9955 0.0000 54 C 5.9861 6.0000 0.0139 3.8310 3.8310 0.0000 55 H 0.8240 1.0000 0.1760 0.9498 0.9498 0.0000 56 H 0.8648 1.0000 0.1352 0.9520 0.9520 0.0000 57 H 0.8225 1.0000 0.1775 0.9486 0.9486 0.0000 58 C 5.8508 6.0000 0.1492 4.0510 4.0510 0.0000 59 H 0.8839 1.0000 0.1161 0.9743 0.9743 0.0000 60 H 0.8462 1.0000 0.1538 0.9590 0.9590 0.0000 61 C 6.1463 6.0000 -0.1463 3.7639 3.7639 0.0000 62 C 6.0173 6.0000 -0.0173 3.7297 3.7297 0.0000 63 C 6.0549 6.0000 -0.0549 3.6584 3.6584 0.0000 64 C 5.9606 6.0000 0.0394 3.8732 3.8732 0.0000 65 H 0.8939 1.0000 0.1061 0.9663 0.9663 0.0000 66 H 0.8765 1.0000 0.1235 0.9488 0.9488 0.0000 67 H 0.8783 1.0000 0.1217 0.9525 0.9525 0.0000 68 H 0.8524 1.0000 0.1476 0.9533 0.9533 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.7869 B( 0-Fe, 2-N ) : 0.1988 B( 0-Fe, 3-N ) : 0.3035 B( 0-Fe, 4-N ) : 0.3144 B( 0-Fe, 5-N ) : 0.2566 B( 2-N , 7-C ) : 0.9203 B( 2-N , 52-C ) : 0.9267 B( 2-N , 54-C ) : 1.0080 B( 3-N , 28-C ) : 1.3581 B( 3-N , 31-C ) : 1.4265 B( 4-N , 58-C ) : 1.3316 B( 4-N , 64-C ) : 1.3991 B( 5-N , 30-C ) : 1.3720 B( 5-N , 41-C ) : 1.4118 B( 6-N , 13-C ) : 1.0571 B( 6-N , 15-C ) : 1.0338 B( 6-N , 29-C ) : 1.0154 B( 7-C , 8-C ) : 0.9692 B( 7-C , 28-C ) : 0.9548 B( 7-C , 49-H ) : 0.8433 B( 8-C , 9-C ) : 0.9111 B( 8-C , 12-C ) : 0.8667 B( 8-C , 13-C ) : 1.0370 B( 9-C , 10-C ) : 0.9089 B( 9-C , 11-O ) : 2.2174 B( 10-C , 14-C ) : 0.8585 B( 10-C , 15-C ) : 1.0262 B( 10-C , 52-C ) : 0.9698 B( 12-C , 22-O ) : 1.2413 B( 12-C , 27-O ) : 2.0572 B( 13-C , 47-H ) : 0.8530 B( 13-C , 48-H ) : 0.8382 B( 14-C , 16-O ) : 1.2757 B( 14-C , 21-O ) : 2.0218 B( 15-C , 50-H ) : 0.8349 B( 15-C , 51-H ) : 0.8353 B( 16-O , 17-C ) : 0.8947 B( 17-C , 18-H ) : 0.9459 B( 17-C , 19-H ) : 0.9487 B( 17-C , 20-H ) : 0.9537 B( 22-O , 23-C ) : 0.8956 B( 23-C , 24-H ) : 0.9489 B( 23-C , 25-H ) : 0.9536 B( 23-C , 26-H ) : 0.9456 B( 28-C , 34-C ) : 1.3809 B( 29-C , 58-C ) : 1.0794 B( 29-C , 59-H ) : 0.8479 B( 29-C , 60-H ) : 0.8343 B( 30-C , 38-C ) : 1.3853 B( 30-C , 52-C ) : 0.9494 B( 31-C , 32-C ) : 1.3120 B( 31-C , 37-H ) : 0.9402 B( 32-C , 33-C ) : 1.3397 B( 32-C , 46-H ) : 0.9664 B( 33-C , 34-C ) : 1.3249 B( 33-C , 36-H ) : 0.9641 B( 34-C , 35-H ) : 0.9574 B( 38-C , 39-C ) : 1.3187 B( 38-C , 45-H ) : 0.9586 B( 39-C , 40-C ) : 1.3385 B( 39-C , 43-H ) : 0.9643 B( 40-C , 41-C ) : 1.3164 B( 40-C , 44-H ) : 0.9668 B( 41-C , 42-H ) : 0.9415 B( 52-C , 53-H ) : 0.8396 B( 54-C , 55-H ) : 0.8931 B( 54-C , 56-H ) : 0.8976 B( 54-C , 57-H ) : 0.8910 B( 58-C , 61-C ) : 1.3523 B( 61-C , 62-C ) : 1.3362 B( 61-C , 65-H ) : 0.9671 B( 62-C , 63-C ) : 1.3310 B( 62-C , 66-H ) : 0.9623 B( 63-C , 64-C ) : 1.3076 B( 63-C , 67-H ) : 0.9676 B( 64-C , 68-H ) : 0.9345 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 14 sec Total time .... 74.879 sec Sum of individual times .... 71.976 sec ( 96.1%) Fock matrix formation .... 64.895 sec ( 86.7%) Split-RI-J .... 6.315 sec ( 9.7% of F) Chain of spheres X .... 50.287 sec ( 77.5% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 4.256 sec ( 6.6% of F) Basis function eval. .... 0.431 sec ( 10.1% of XC) Density eval. .... 1.089 sec ( 25.6% of XC) XC-Functional eval. .... 0.040 sec ( 0.9% of XC) XC-Potential eval. .... 1.218 sec ( 28.6% of XC) Diagonalization .... 0.415 sec ( 0.6%) Density matrix formation .... 0.095 sec ( 0.1%) Population analysis .... 0.477 sec ( 0.6%) Initial guess .... 0.647 sec ( 0.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.533 sec ( 0.7%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.800 sec ( 1.1%) Grid generation .... 4.646 sec ( 6.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -3068.514326688786 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 025_Freq_O-.gbw Electron density file ... 025_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 1.321175, -0.006033 -2.175872) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -6.27078 1.53604 8.44776 Nuclear contribution : 4.53458 -2.05660 -9.45407 ----------------------------------------- Total Dipole Moment : -1.73620 -0.52056 -1.00631 ----------------------------------------- Magnitude (a.u.) : 2.07317 Magnitude (Debye) : 5.26958 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.003882 0.003360 0.002526 Rotational constants in MHz : 116.364773 100.723025 75.724786 Dipole components along the rotational axes: x,y,z [a.u.] : -1.168342 -0.063265 -1.711434 x,y,z [Debye]: -2.969690 -0.160806 -4.350120 ************************************************************ * 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 ... 69 Basis set dimensions ... 770 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 XC-Kernel on the grid ... found on disk 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 ( 646.6 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 3.2 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 3): done ( 0.8 sec) IBatch 2 (of 3): done ( 40.6 sec) IBatch 3 (of 3): done ( 37.4 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 5.4 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 4.2 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 4.7 sec) Calculating energy weighted overlap derivatives ... done ( 0.4 sec) Two electron integral derivatives (RI) ... done ( 273.3 sec) Exchange-correlation integral derivatives ... done ( 314.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 6.7 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 609.0 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 11.1 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.5 sec) Transforming and finalizing RHSs ... done ( 39.2 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.070093819893 CP-SCF ITERATION 2: 0.003211089009 CP-SCF ITERATION 3: 0.000599616658 CP-SCF ITERATION 4: 0.000156833124 CP-SCF ITERATION 5: 0.000027256515 CP-SCF ITERATION 6: 0.000005763244 CP-SCF ITERATION 7: 0.000001164054 CP-SCF ITERATION 8: 0.000000285808 CP-SCF ITERATION 9: 0.000000064385 CP-SCF ITERATION 10: 0.000000025620 CP-SCF ITERATION 11: 0.000000009624 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.027431074222 CP-SCF ITERATION 2: 0.002488532361 CP-SCF ITERATION 3: 0.000318269049 CP-SCF ITERATION 4: 0.000047317982 CP-SCF ITERATION 5: 0.000010799118 CP-SCF ITERATION 6: 0.000000837084 CP-SCF ITERATION 7: 0.000000197926 CP-SCF ITERATION 8: 0.000000059766 CP-SCF ITERATION 9: 0.000000016011 CP-SCF ITERATION 10: 0.000000009981 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.022977917356 CP-SCF ITERATION 2: 0.002181361062 CP-SCF ITERATION 3: 0.000280671525 CP-SCF ITERATION 4: 0.000037341780 CP-SCF ITERATION 5: 0.000009256443 CP-SCF ITERATION 6: 0.000000920850 CP-SCF ITERATION 7: 0.000000208433 CP-SCF ITERATION 8: 0.000000074200 CP-SCF ITERATION 9: 0.000000018747 CP-SCF ITERATION 10: 0.000000009967 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.002883069407 CP-SCF ITERATION 2: 0.000446690415 CP-SCF ITERATION 3: 0.000069930212 CP-SCF ITERATION 4: 0.000002693747 CP-SCF ITERATION 5: 0.000001086047 CP-SCF ITERATION 6: 0.000000181542 CP-SCF ITERATION 7: 0.000000037922 CP-SCF ITERATION 8: 0.000000007851 ... done ( 5897.0 sec) Forming perturbed density Hessian contributions ... done ( 10.4 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 ( 9.7 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.6 sec) 2nd integral derivative contribs (RI) ... done ( 936.5 sec) Exchange-correlation Hessian ... done ( 102.6 sec) Dipol derivatives ... done ( 27.6 sec) Total SCF Hessian time: 0 days 2 hours 34 min 23 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3749.1 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: 11.93 cm**-1 7: 24.12 cm**-1 8: 33.76 cm**-1 9: 43.07 cm**-1 10: 44.42 cm**-1 11: 61.96 cm**-1 12: 71.02 cm**-1 13: 74.08 cm**-1 14: 82.86 cm**-1 15: 84.52 cm**-1 16: 88.57 cm**-1 17: 97.89 cm**-1 18: 100.93 cm**-1 19: 103.32 cm**-1 20: 109.77 cm**-1 21: 126.55 cm**-1 22: 135.27 cm**-1 23: 142.20 cm**-1 24: 154.32 cm**-1 25: 158.20 cm**-1 26: 166.54 cm**-1 27: 172.93 cm**-1 28: 189.88 cm**-1 29: 197.26 cm**-1 30: 206.96 cm**-1 31: 211.86 cm**-1 32: 218.23 cm**-1 33: 227.13 cm**-1 34: 236.36 cm**-1 35: 247.36 cm**-1 36: 252.13 cm**-1 37: 259.92 cm**-1 38: 262.24 cm**-1 39: 275.79 cm**-1 40: 280.03 cm**-1 41: 302.67 cm**-1 42: 305.73 cm**-1 43: 316.82 cm**-1 44: 318.94 cm**-1 45: 325.96 cm**-1 46: 355.04 cm**-1 47: 361.13 cm**-1 48: 376.25 cm**-1 49: 403.86 cm**-1 50: 425.32 cm**-1 51: 434.07 cm**-1 52: 436.36 cm**-1 53: 442.48 cm**-1 54: 472.06 cm**-1 55: 477.03 cm**-1 56: 486.64 cm**-1 57: 493.82 cm**-1 58: 524.91 cm**-1 59: 535.80 cm**-1 60: 557.96 cm**-1 61: 570.96 cm**-1 62: 605.23 cm**-1 63: 638.87 cm**-1 64: 642.63 cm**-1 65: 644.80 cm**-1 66: 653.12 cm**-1 67: 668.03 cm**-1 68: 682.53 cm**-1 69: 695.05 cm**-1 70: 756.66 cm**-1 71: 764.76 cm**-1 72: 767.18 cm**-1 73: 770.69 cm**-1 74: 770.88 cm**-1 75: 771.87 cm**-1 76: 777.83 cm**-1 77: 787.32 cm**-1 78: 798.62 cm**-1 79: 806.09 cm**-1 80: 835.90 cm**-1 81: 849.19 cm**-1 82: 859.24 cm**-1 83: 874.32 cm**-1 84: 901.64 cm**-1 85: 905.19 cm**-1 86: 910.75 cm**-1 87: 916.27 cm**-1 88: 916.96 cm**-1 89: 924.38 cm**-1 90: 935.30 cm**-1 91: 950.32 cm**-1 92: 965.35 cm**-1 93: 982.60 cm**-1 94: 991.78 cm**-1 95: 992.31 cm**-1 96: 1008.67 cm**-1 97: 1018.61 cm**-1 98: 1022.91 cm**-1 99: 1023.68 cm**-1 100: 1025.23 cm**-1 101: 1029.04 cm**-1 102: 1036.74 cm**-1 103: 1036.97 cm**-1 104: 1039.09 cm**-1 105: 1052.22 cm**-1 106: 1071.59 cm**-1 107: 1076.65 cm**-1 108: 1078.99 cm**-1 109: 1088.85 cm**-1 110: 1094.98 cm**-1 111: 1102.43 cm**-1 112: 1112.37 cm**-1 113: 1114.56 cm**-1 114: 1123.01 cm**-1 115: 1130.19 cm**-1 116: 1135.28 cm**-1 117: 1140.75 cm**-1 118: 1141.09 cm**-1 119: 1141.62 cm**-1 120: 1146.61 cm**-1 121: 1159.55 cm**-1 122: 1160.73 cm**-1 123: 1170.25 cm**-1 124: 1178.49 cm**-1 125: 1192.80 cm**-1 126: 1199.95 cm**-1 127: 1206.20 cm**-1 128: 1209.96 cm**-1 129: 1228.97 cm**-1 130: 1239.80 cm**-1 131: 1245.98 cm**-1 132: 1251.20 cm**-1 133: 1277.74 cm**-1 134: 1287.52 cm**-1 135: 1301.33 cm**-1 136: 1305.93 cm**-1 137: 1307.43 cm**-1 138: 1311.82 cm**-1 139: 1323.54 cm**-1 140: 1328.29 cm**-1 141: 1334.16 cm**-1 142: 1344.28 cm**-1 143: 1347.33 cm**-1 144: 1358.41 cm**-1 145: 1365.87 cm**-1 146: 1381.54 cm**-1 147: 1386.02 cm**-1 148: 1392.88 cm**-1 149: 1396.69 cm**-1 150: 1412.61 cm**-1 151: 1430.00 cm**-1 152: 1432.39 cm**-1 153: 1432.97 cm**-1 154: 1434.31 cm**-1 155: 1439.21 cm**-1 156: 1441.21 cm**-1 157: 1444.91 cm**-1 158: 1448.66 cm**-1 159: 1449.13 cm**-1 160: 1450.85 cm**-1 161: 1453.31 cm**-1 162: 1463.54 cm**-1 163: 1470.48 cm**-1 164: 1471.60 cm**-1 165: 1475.61 cm**-1 166: 1507.91 cm**-1 167: 1510.18 cm**-1 168: 1511.88 cm**-1 169: 1638.12 cm**-1 170: 1640.19 cm**-1 171: 1641.77 cm**-1 172: 1665.57 cm**-1 173: 1666.07 cm**-1 174: 1668.61 cm**-1 175: 1823.82 cm**-1 176: 1838.41 cm**-1 177: 1849.61 cm**-1 178: 3009.89 cm**-1 179: 3011.87 cm**-1 180: 3019.33 cm**-1 181: 3020.74 cm**-1 182: 3048.11 cm**-1 183: 3048.95 cm**-1 184: 3052.33 cm**-1 185: 3062.90 cm**-1 186: 3081.10 cm**-1 187: 3114.97 cm**-1 188: 3128.43 cm**-1 189: 3131.14 cm**-1 190: 3147.71 cm**-1 191: 3149.45 cm**-1 192: 3175.20 cm**-1 193: 3189.21 cm**-1 194: 3191.91 cm**-1 195: 3198.41 cm**-1 196: 3201.29 cm**-1 197: 3203.05 cm**-1 198: 3203.24 cm**-1 199: 3206.72 cm**-1 200: 3211.90 cm**-1 201: 3214.71 cm**-1 202: 3218.36 cm**-1 203: 3225.56 cm**-1 204: 3226.70 cm**-1 205: 3227.16 cm**-1 206: 3228.86 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 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0.000003 -0.000005 165 0.000004 -0.000002 -0.000005 166 -0.000174 -0.000122 -0.000145 167 -0.000179 -0.000066 -0.000069 168 0.000429 0.000307 -0.000726 169 -0.000041 -0.000020 0.000000 170 -0.000041 -0.000044 0.000077 171 -0.000082 -0.000004 -0.000008 172 -0.000272 0.000051 -0.000185 173 0.000181 -0.000014 0.000173 174 0.000023 -0.000643 0.000022 175 0.000008 -0.000267 0.000010 176 -0.000004 0.000191 0.000011 177 -0.000089 -0.000148 0.000065 178 -0.000089 -0.000323 0.000075 179 -0.000251 -0.001160 0.000225 180 0.000015 -0.000181 0.000007 181 -0.000045 0.001129 -0.000077 182 0.000003 -0.000024 0.000004 183 -0.000024 0.000683 -0.000026 184 0.000008 -0.000241 -0.000000 185 -0.000330 0.009083 -0.000179 186 -0.001045 0.026816 -0.000409 187 -0.000407 0.010416 -0.000160 188 -0.000437 0.011126 -0.000160 189 -0.001998 0.051285 -0.000754 190 -0.000884 0.022689 -0.000325 191 0.002346 -0.060006 0.000861 192 0.000363 -0.010625 0.000171 193 0.000100 -0.002864 0.000062 194 0.000634 -0.020025 0.000343 195 0.000716 -0.020285 0.000435 196 0.000104 -0.003112 0.000056 197 0.003166 -0.088494 0.001826 198 0.011233 -0.288366 0.004429 199 0.004392 -0.112837 0.001740 200 0.003391 -0.087050 0.001344 201 0.022146 -0.567296 0.008161 202 0.009829 -0.251790 0.003612 203 -0.025929 0.663558 -0.009529 204 -0.002401 0.076566 -0.001682 205 -0.000504 0.016372 0.000213 206 -0.006799 0.215201 -0.003777 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 11.93 2.158511 ( -0.387378 -0.964543 1.038319) 7: 24.12 1.070002 ( 1.016370 -0.122545 -0.148244) 8: 33.76 3.304570 ( 0.313349 -1.739938 0.423081) 9: 43.07 2.958202 ( -0.480234 -0.944828 -1.354576) 10: 44.42 2.186848 ( 1.280106 -0.726023 -0.145144) 11: 61.96 0.247988 ( 0.278456 0.388471 0.139788) 12: 71.02 4.596458 ( 0.669955 -2.030466 0.157560) 13: 74.08 5.245434 ( 0.602939 0.563910 -2.136330) 14: 82.86 2.250600 ( 0.635287 1.346653 0.183125) 15: 84.52 5.465534 ( -1.147379 -2.018551 -0.272961) 16: 88.57 2.356030 ( -0.787961 0.468884 -1.230973) 17: 97.89 3.201916 ( 1.197406 -1.172920 -0.626413) 18: 100.93 0.019312 ( -0.111305 -0.009509 -0.082662) 19: 103.32 0.883861 ( -0.757114 -0.214860 -0.514271) 20: 109.77 1.873229 ( 0.948179 -0.266805 -0.950263) 21: 126.55 0.342973 ( 0.138030 0.476647 -0.311012) 22: 135.27 1.811080 ( -0.965760 0.073383 0.934346) 23: 142.20 9.824958 ( -3.081681 0.517967 -0.244767) 24: 154.32 2.172025 ( 0.671472 -0.779059 -1.055565) 25: 158.20 14.809509 ( 2.339181 -2.735329 1.362247) 26: 166.54 32.321539 ( 2.796263 4.912053 0.611709) 27: 172.93 19.254471 ( 4.109368 -1.187658 -0.978279) 28: 189.88 8.582688 ( -1.002645 2.742165 -0.240666) 29: 197.26 29.675000 ( -1.400456 -5.212956 0.734040) 30: 206.96 5.574067 ( 0.127790 1.630787 1.702431) 31: 211.86 10.822172 ( 2.132367 -2.087791 -1.384310) 32: 218.23 11.298202 ( 2.774321 -0.330556 1.868710) 33: 227.13 44.783179 ( -1.256361 6.568286 -0.249718) 34: 236.36 21.441387 ( -3.645560 -2.802626 0.544577) 35: 247.36 6.685525 ( 2.557772 0.295927 0.236122) 36: 252.13 2.914916 ( -0.536035 1.614905 0.140234) 37: 259.92 34.024156 ( 5.720938 0.565388 0.987606) 38: 262.24 5.179495 ( -1.772236 -1.411662 -0.214209) 39: 275.79 2.334977 ( -0.305220 -1.451118 -0.368881) 40: 280.03 3.038988 ( 0.541202 0.486997 1.583958) 41: 302.67 0.200120 ( 0.347913 -0.241159 -0.144635) 42: 305.73 11.048041 ( -3.289202 0.380514 0.290518) 43: 316.82 26.331755 ( 1.975231 3.843035 2.767905) 44: 318.94 18.376072 ( 3.398039 2.060314 -1.607641) 45: 325.96 24.192186 ( -4.077078 -1.166643 -2.491700) 46: 355.04 4.961377 ( -1.100077 0.524200 1.864516) 47: 361.13 2.460857 ( 0.162760 -0.786059 1.347768) 48: 376.25 14.316629 ( -1.907209 1.287993 3.003374) 49: 403.86 9.820262 ( 2.343130 2.067022 0.239629) 50: 425.32 8.699673 ( -0.870914 2.692757 -0.830808) 51: 434.07 2.355280 ( -0.986280 -0.651490 -0.978822) 52: 436.36 7.203588 ( -1.396519 0.806928 -2.145271) 53: 442.48 24.742965 ( -0.743602 1.210560 4.767029) 54: 472.06 17.334207 ( -4.032790 -0.137950 -1.025563) 55: 477.03 13.131264 ( -0.496676 -1.602525 -3.211929) 56: 486.64 8.931989 ( -2.525145 -0.497637 -1.519207) 57: 493.82 2.521678 ( 1.219644 -0.874554 0.518943) 58: 524.91 23.600219 ( -3.146063 -0.214743 -3.695456) 59: 535.80 20.620740 ( -1.614342 4.242797 -0.115383) 60: 557.96 11.966964 ( -1.039227 -3.279316 -0.364770) 61: 570.96 10.242050 ( -0.976880 -0.560242 2.995644) 62: 605.23 5.317250 ( 0.215576 2.230180 -0.545047) 63: 638.87 1.530478 ( 1.174836 -0.364898 0.130726) 64: 642.63 3.581850 ( 0.710217 -1.742709 0.201014) 65: 644.80 16.091780 ( -2.264640 -3.310729 0.047516) 66: 653.12 9.860719 ( 1.936991 -1.825742 1.665969) 67: 668.03 10.071764 ( 3.117133 -0.361882 0.473588) 68: 682.53 1.599385 ( -0.177077 1.188805 -0.393409) 69: 695.05 18.619381 ( 0.063621 -0.166666 4.311329) 70: 756.66 62.892497 ( 0.571565 -7.809582 1.255482) 71: 764.76 51.382000 ( -3.784769 2.657195 -5.476937) 72: 767.18 32.515824 ( -2.447377 -4.279701 -2.865368) 73: 770.69 39.880888 ( 2.331671 -5.868337 -0.082579) 74: 770.88 6.567769 ( 2.255747 0.540963 1.089373) 75: 771.87 4.545879 ( -0.494093 -0.829682 -1.900889) 76: 777.83 7.122579 ( 0.789349 -2.516966 0.405448) 77: 787.32 229.354097 ( 1.868604 -1.397176 -14.963633) 78: 798.62 20.831522 ( -3.634257 -1.186954 2.492958) 79: 806.09 38.060649 ( -3.785756 1.269642 4.702841) 80: 835.90 0.339125 ( -0.379381 0.088372 0.432880) 81: 849.19 4.207500 ( 0.637026 1.753396 -0.852818) 82: 859.24 0.214753 ( 0.308347 0.242016 0.247190) 83: 874.32 9.757698 ( -1.557051 -1.351171 -2.346833) 84: 901.64 7.653122 ( -0.289500 0.498947 2.705617) 85: 905.19 4.081384 ( 1.332703 -0.925448 1.203675) 86: 910.75 5.280424 ( 1.367680 1.283182 1.327900) 87: 916.27 0.193476 ( 0.133895 0.285373 -0.306774) 88: 916.96 3.159145 ( 1.360534 -0.139643 -1.135161) 89: 924.38 16.194784 ( 2.565871 -1.380911 -2.775640) 90: 935.30 5.922500 ( -1.346302 -2.022683 -0.136830) 91: 950.32 28.401348 ( -3.866404 -1.573973 -3.312835) 92: 965.35 28.925497 ( -3.427402 -1.531283 3.851440) 93: 982.60 20.811386 ( -4.299171 0.502532 1.440826) 94: 991.78 1.209844 ( 0.659966 0.280692 0.833967) 95: 992.31 2.159070 ( 1.049959 -0.094390 1.023595) 96: 1008.67 3.518962 ( 1.524600 -0.283432 -1.055567) 97: 1018.61 30.093473 ( -4.555200 -0.946929 2.906364) 98: 1022.91 25.523270 ( 1.752804 3.218729 -3.477173) 99: 1023.68 52.293363 ( 2.958878 -6.244218 2.132639) 100: 1025.23 37.978982 ( -0.734146 -5.941817 -1.461102) 101: 1029.04 51.224512 ( 6.473807 3.046674 0.179202) 102: 1036.74 0.379532 ( -0.483361 0.280432 -0.259329) 103: 1036.97 1.076305 ( -0.636375 -0.257535 -0.777822) 104: 1039.09 0.330978 ( -0.260731 -0.483872 -0.169897) 105: 1052.22 109.445197 ( -0.454839 10.442823 0.431018) 106: 1071.59 27.619708 ( -4.977216 -1.573422 -0.609403) 107: 1076.65 4.726916 ( -0.654081 -1.885514 -0.862515) 108: 1078.99 8.685216 ( -0.676147 2.465061 -1.466804) 109: 1088.85 12.582939 ( -1.370385 0.426121 -3.243980) 110: 1094.98 17.284202 ( 3.898806 -0.064157 1.442010) 111: 1102.43 30.617297 ( 0.526100 -0.685850 -5.465357) 112: 1112.37 5.725839 ( -2.187469 -0.897346 -0.368221) 113: 1114.56 14.157543 ( -0.844548 -3.580132 -0.791794) 114: 1123.01 50.812139 ( -4.190587 -1.740773 -5.497347) 115: 1130.19 34.086163 ( -2.332772 1.664510 5.086624) 116: 1135.28 10.853373 ( -1.024929 3.126846 -0.160392) 117: 1140.75 4.087186 ( -1.916471 0.543320 0.345150) 118: 1141.09 5.333810 ( 0.161825 0.471009 2.255166) 119: 1141.62 3.545687 ( -1.732369 -0.402391 0.618601) 120: 1146.61 5.353122 ( 0.180484 -0.935793 -2.108278) 121: 1159.55 2.579635 ( 1.051307 1.119405 -0.470446) 122: 1160.73 1.655642 ( -0.350871 -1.109684 -0.548756) 123: 1170.25 12.909216 ( 2.196858 1.474747 -2.430669) 124: 1178.49 83.739174 ( 7.582834 -0.069302 -5.122011) 125: 1192.80 4.759655 ( -0.684680 -2.039752 -0.360945) 126: 1199.95 17.857918 ( -0.322139 -3.099378 2.854470) 127: 1206.20 76.055544 ( 4.315396 6.504300 -3.889343) 128: 1209.96 78.243871 ( 2.685186 -8.173705 -2.055283) 129: 1228.97 3.019787 ( 1.030961 1.225014 -0.675461) 130: 1239.80 3.965309 ( 1.799135 -0.000019 -0.853476) 131: 1245.98 3.179280 ( -1.091206 0.912656 -1.074993) 132: 1251.20 15.245674 ( -2.011785 3.242501 0.827396) 133: 1277.74 13.191857 ( -1.504365 3.192181 0.859492) 134: 1287.52 29.451703 ( 5.096110 -0.279172 1.844838) 135: 1301.33 116.027744 ( 0.686476 10.389686 2.758790) 136: 1305.93 52.694579 ( -4.889688 -1.133552 5.244100) 137: 1307.43 86.374484 ( -4.464000 -2.983621 -7.585855) 138: 1311.82 652.283515 ( 15.684943 18.631540 7.689719) 139: 1323.54 95.498725 ( -0.613083 9.180016 3.293959) 140: 1328.29 164.196235 ( -8.724042 -2.997643 8.893900) 141: 1334.16 161.546750 ( -6.427203 7.708834 7.798184) 142: 1344.28 51.065454 ( -1.858821 1.613870 6.708626) 143: 1347.33 18.737969 ( -1.815683 -3.894032 0.527048) 144: 1358.41 35.118665 ( 4.315823 3.719283 -1.630727) 145: 1365.87 4.937392 ( -2.050518 -0.815106 -0.261477) 146: 1381.54 7.346037 ( -2.613544 -0.494231 0.520732) 147: 1386.02 58.683691 ( 3.378101 6.658977 -1.711770) 148: 1392.88 9.491283 ( -0.428959 3.019477 -0.435930) 149: 1396.69 43.809223 ( -6.055460 1.432381 2.255862) 150: 1412.61 10.774007 ( 1.323722 1.696915 -2.478356) 151: 1430.00 18.282968 ( 0.086715 1.807570 -3.874034) 152: 1432.39 17.200300 ( 2.198984 3.207999 -1.439969) 153: 1432.97 14.520159 ( -0.882848 -3.258267 1.767607) 154: 1434.31 20.651486 ( 0.584698 -3.204285 -3.168938) 155: 1439.21 39.230778 ( 2.962146 1.791916 5.219723) 156: 1441.21 34.595637 ( -5.813240 -0.339251 -0.828728) 157: 1444.91 27.501675 ( 4.170863 0.102576 -3.177272) 158: 1448.66 36.278836 ( -1.271122 -5.693031 -1.500828) 159: 1449.13 43.115679 ( 2.078611 -5.373101 -3.150372) 160: 1450.85 41.532642 ( 4.128640 3.940395 -2.993369) 161: 1453.31 22.875066 ( 0.352547 4.764848 -0.216786) 162: 1463.54 58.603542 ( -2.752353 0.707301 -7.108292) 163: 1470.48 0.437798 ( 0.475143 0.150148 -0.435308) 164: 1471.60 3.616629 ( -1.412703 0.636353 1.102703) 165: 1475.61 38.776510 ( -5.858295 -0.201097 2.101535) 166: 1507.91 17.176906 ( 1.396469 -3.767653 -1.015664) 167: 1510.18 37.453173 ( 4.855132 0.504827 -3.691343) 168: 1511.88 78.115541 ( 2.991833 2.148714 -8.034146) 169: 1638.12 22.968885 ( 0.997381 -0.274523 4.679610) 170: 1640.19 5.541539 ( -2.110040 0.489256 0.921900) 171: 1641.77 28.025194 ( -4.779505 -0.156481 2.270912) 172: 1665.57 63.791327 ( -2.314087 -7.194428 -2.583900) 173: 1666.07 60.106045 ( 2.745442 -6.766736 2.603820) 174: 1668.61 90.369916 ( 8.431309 4.389527 0.122474) 175: 1823.82 255.253555 ( 1.497644 -1.123636 15.866570) 176: 1838.41 762.115647 (-22.790799 11.198646 -10.829841) 177: 1849.61 383.624293 (-13.558886 -2.073195 13.981515) 178: 3009.89 42.255800 ( 0.296618 -2.455813 6.011389) 179: 3011.87 44.468025 ( 6.527843 0.138237 1.355058) 180: 3019.33 52.354949 ( 3.664967 -0.071320 6.238420) 181: 3020.74 26.036439 ( 0.023812 -2.720086 -4.317059) 182: 3048.11 27.798282 ( -3.462367 -3.322103 2.184933) 183: 3048.95 23.707949 ( -1.168092 3.543401 3.128549) 184: 3052.33 8.670473 ( 2.577101 -1.343145 -0.474327) 185: 3062.90 6.473716 ( -2.108058 -1.407453 0.221092) 186: 3081.10 8.390420 ( 0.028911 -0.445514 -2.862010) 187: 3114.97 5.579663 ( 0.542986 1.896135 -1.299808) 188: 3128.43 4.511008 ( 0.195131 -1.847899 -1.028690) 189: 3131.14 9.013448 ( 2.690221 -0.081278 -1.330245) 190: 3147.71 8.097061 ( -0.728282 1.929249 1.960782) 191: 3149.45 7.737368 ( 1.073888 1.889403 -1.736171) 192: 3175.20 4.903326 ( -0.113637 -2.200456 0.220016) 193: 3189.21 3.535427 ( 1.100081 0.670660 1.369475) 194: 3191.91 3.617054 ( -1.864244 -0.132286 -0.352348) 195: 3198.41 5.082391 ( -2.079229 -0.837592 0.240078) 196: 3201.29 2.307579 ( -0.284582 1.402569 0.509306) 197: 3203.05 6.275139 ( 2.330322 0.473016 0.788031) 198: 3203.24 1.907390 ( 0.023869 -1.366843 0.196366) 199: 3206.72 1.615595 ( -1.155415 0.501784 0.169780) 200: 3211.90 0.609761 ( -0.227964 0.018145 -0.746635) 201: 3214.71 1.600023 ( -1.072252 -0.566381 0.359876) 202: 3218.36 0.289010 ( -0.412381 0.115733 0.324896) 203: 3225.56 1.933796 ( -0.482176 -1.233330 0.424500) 204: 3226.70 0.863289 ( 0.484749 -0.771146 -0.183415) 205: 3227.16 1.582002 ( 1.212568 0.253765 -0.217449) 206: 3228.86 1.502556 ( -1.015351 -0.509295 0.460692) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 201 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 587.42 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 11.93 E(vib) ... 0.58 freq. 24.12 E(vib) ... 0.56 freq. 33.76 E(vib) ... 0.55 freq. 43.07 E(vib) ... 0.53 freq. 44.42 E(vib) ... 0.53 freq. 61.96 E(vib) ... 0.51 freq. 71.02 E(vib) ... 0.50 freq. 74.08 E(vib) ... 0.49 freq. 82.86 E(vib) ... 0.48 freq. 84.52 E(vib) ... 0.48 freq. 88.57 E(vib) ... 0.47 freq. 97.89 E(vib) ... 0.46 freq. 100.93 E(vib) ... 0.46 freq. 103.32 E(vib) ... 0.46 freq. 109.77 E(vib) ... 0.45 freq. 126.55 E(vib) ... 0.43 freq. 135.27 E(vib) ... 0.42 freq. 142.20 E(vib) ... 0.41 freq. 154.32 E(vib) ... 0.40 freq. 158.20 E(vib) ... 0.39 freq. 166.54 E(vib) ... 0.39 freq. 172.93 E(vib) ... 0.38 freq. 189.88 E(vib) ... 0.36 freq. 197.26 E(vib) ... 0.35 freq. 206.96 E(vib) ... 0.35 freq. 211.86 E(vib) ... 0.34 freq. 218.23 E(vib) ... 0.33 freq. 227.13 E(vib) ... 0.33 freq. 236.36 E(vib) ... 0.32 freq. 247.36 E(vib) ... 0.31 freq. 252.13 E(vib) ... 0.30 freq. 259.92 E(vib) ... 0.30 freq. 262.24 E(vib) ... 0.29 freq. 275.79 E(vib) ... 0.28 freq. 280.03 E(vib) ... 0.28 freq. 302.67 E(vib) ... 0.26 freq. 305.73 E(vib) ... 0.26 freq. 316.82 E(vib) ... 0.25 freq. 318.94 E(vib) ... 0.25 freq. 325.96 E(vib) ... 0.24 freq. 355.04 E(vib) ... 0.22 freq. 361.13 E(vib) ... 0.22 freq. 376.25 E(vib) ... 0.21 freq. 403.86 E(vib) ... 0.19 freq. 425.32 E(vib) ... 0.18 freq. 434.07 E(vib) ... 0.17 freq. 436.36 E(vib) ... 0.17 freq. 442.48 E(vib) ... 0.17 freq. 472.06 E(vib) ... 0.15 freq. 477.03 E(vib) ... 0.15 freq. 486.64 E(vib) ... 0.15 freq. 493.82 E(vib) ... 0.14 freq. 524.91 E(vib) ... 0.13 freq. 535.80 E(vib) ... 0.12 freq. 557.96 E(vib) ... 0.12 freq. 570.96 E(vib) ... 0.11 freq. 605.23 E(vib) ... 0.10 freq. 638.87 E(vib) ... 0.09 freq. 642.63 E(vib) ... 0.09 freq. 644.80 E(vib) ... 0.09 freq. 653.12 E(vib) ... 0.08 freq. 668.03 E(vib) ... 0.08 freq. 682.53 E(vib) ... 0.08 freq. 695.05 E(vib) ... 0.07 freq. 756.66 E(vib) ... 0.06 freq. 764.76 E(vib) ... 0.06 freq. 767.18 E(vib) ... 0.06 freq. 770.69 E(vib) ... 0.05 freq. 770.88 E(vib) ... 0.05 freq. 771.87 E(vib) ... 0.05 freq. 777.83 E(vib) ... 0.05 freq. 787.32 E(vib) ... 0.05 freq. 798.62 E(vib) ... 0.05 freq. 806.09 E(vib) ... 0.05 freq. 835.90 E(vib) ... 0.04 freq. 849.19 E(vib) ... 0.04 freq. 859.24 E(vib) ... 0.04 freq. 874.32 E(vib) ... 0.04 freq. 901.64 E(vib) ... 0.03 freq. 905.19 E(vib) ... 0.03 freq. 910.75 E(vib) ... 0.03 freq. 916.27 E(vib) ... 0.03 freq. 916.96 E(vib) ... 0.03 freq. 924.38 E(vib) ... 0.03 freq. 935.30 E(vib) ... 0.03 freq. 950.32 E(vib) ... 0.03 freq. 965.35 E(vib) ... 0.03 freq. 982.60 E(vib) ... 0.02 freq. 991.78 E(vib) ... 0.02 freq. 992.31 E(vib) ... 0.02 freq. 1008.67 E(vib) ... 0.02 freq. 1018.61 E(vib) ... 0.02 freq. 1022.91 E(vib) ... 0.02 freq. 1023.68 E(vib) ... 0.02 freq. 1025.23 E(vib) ... 0.02 freq. 1029.04 E(vib) ... 0.02 freq. 1036.74 E(vib) ... 0.02 freq. 1036.97 E(vib) ... 0.02 freq. 1039.09 E(vib) ... 0.02 freq. 1052.22 E(vib) ... 0.02 freq. 1071.59 E(vib) ... 0.02 freq. 1076.65 E(vib) ... 0.02 freq. 1078.99 E(vib) ... 0.02 freq. 1088.85 E(vib) ... 0.02 freq. 1094.98 E(vib) ... 0.02 freq. 1102.43 E(vib) ... 0.02 freq. 1112.37 E(vib) ... 0.01 freq. 1114.56 E(vib) ... 0.01 freq. 1123.01 E(vib) ... 0.01 freq. 1130.19 E(vib) ... 0.01 freq. 1135.28 E(vib) ... 0.01 freq. 1140.75 E(vib) ... 0.01 freq. 1141.09 E(vib) ... 0.01 freq. 1141.62 E(vib) ... 0.01 freq. 1146.61 E(vib) ... 0.01 freq. 1159.55 E(vib) ... 0.01 freq. 1160.73 E(vib) ... 0.01 freq. 1170.25 E(vib) ... 0.01 freq. 1178.49 E(vib) ... 0.01 freq. 1192.80 E(vib) ... 0.01 freq. 1199.95 E(vib) ... 0.01 freq. 1206.20 E(vib) ... 0.01 freq. 1209.96 E(vib) ... 0.01 freq. 1228.97 E(vib) ... 0.01 freq. 1239.80 E(vib) ... 0.01 freq. 1245.98 E(vib) ... 0.01 freq. 1251.20 E(vib) ... 0.01 freq. 1277.74 E(vib) ... 0.01 freq. 1287.52 E(vib) ... 0.01 freq. 1301.33 E(vib) ... 0.01 freq. 1305.93 E(vib) ... 0.01 freq. 1307.43 E(vib) ... 0.01 freq. 1311.82 E(vib) ... 0.01 freq. 1323.54 E(vib) ... 0.01 freq. 1328.29 E(vib) ... 0.01 freq. 1334.16 E(vib) ... 0.01 freq. 1344.28 E(vib) ... 0.01 freq. 1347.33 E(vib) ... 0.01 freq. 1358.41 E(vib) ... 0.01 freq. 1365.87 E(vib) ... 0.01 freq. 1381.54 E(vib) ... 0.01 freq. 1386.02 E(vib) ... 0.00 freq. 1392.88 E(vib) ... 0.00 freq. 1396.69 E(vib) ... 0.00 freq. 1412.61 E(vib) ... 0.00 freq. 1430.00 E(vib) ... 0.00 freq. 1432.39 E(vib) ... 0.00 freq. 1432.97 E(vib) ... 0.00 freq. 1434.31 E(vib) ... 0.00 freq. 1439.21 E(vib) ... 0.00 freq. 1441.21 E(vib) ... 0.00 freq. 1444.91 E(vib) ... 0.00 freq. 1448.66 E(vib) ... 0.00 freq. 1449.13 E(vib) ... 0.00 freq. 1450.85 E(vib) ... 0.00 freq. 1453.31 E(vib) ... 0.00 freq. 1463.54 E(vib) ... 0.00 freq. 1470.48 E(vib) ... 0.00 freq. 1471.60 E(vib) ... 0.00 freq. 1475.61 E(vib) ... 0.00 freq. 1507.91 E(vib) ... 0.00 freq. 1510.18 E(vib) ... 0.00 freq. 1511.88 E(vib) ... 0.00 freq. 1638.12 E(vib) ... 0.00 freq. 1640.19 E(vib) ... 0.00 freq. 1641.77 E(vib) ... 0.00 freq. 1665.57 E(vib) ... 0.00 freq. 1666.07 E(vib) ... 0.00 freq. 1668.61 E(vib) ... 0.00 freq. 1823.82 E(vib) ... 0.00 freq. 1838.41 E(vib) ... 0.00 freq. 1849.61 E(vib) ... 0.00 freq. 3009.89 E(vib) ... 0.00 freq. 3011.87 E(vib) ... 0.00 freq. 3019.33 E(vib) ... 0.00 freq. 3020.74 E(vib) ... 0.00 freq. 3048.11 E(vib) ... 0.00 freq. 3048.95 E(vib) ... 0.00 freq. 3052.33 E(vib) ... 0.00 freq. 3062.90 E(vib) ... 0.00 freq. 3081.10 E(vib) ... 0.00 freq. 3114.97 E(vib) ... 0.00 freq. 3128.43 E(vib) ... 0.00 freq. 3131.14 E(vib) ... 0.00 freq. 3147.71 E(vib) ... 0.00 freq. 3149.45 E(vib) ... 0.00 freq. 3175.20 E(vib) ... 0.00 freq. 3189.21 E(vib) ... 0.00 freq. 3191.91 E(vib) ... 0.00 freq. 3198.41 E(vib) ... 0.00 freq. 3201.29 E(vib) ... 0.00 freq. 3203.05 E(vib) ... 0.00 freq. 3203.24 E(vib) ... 0.00 freq. 3206.72 E(vib) ... 0.00 freq. 3211.90 E(vib) ... 0.00 freq. 3214.71 E(vib) ... 0.00 freq. 3218.36 E(vib) ... 0.00 freq. 3225.56 E(vib) ... 0.00 freq. 3226.70 E(vib) ... 0.00 freq. 3227.16 E(vib) ... 0.00 freq. 3228.86 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 ... -3068.51432669 Eh Zero point energy ... 0.54730652 Eh 343.44 kcal/mol Thermal vibrational correction ... 0.03316796 Eh 20.81 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 -3067.93101966 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03600051 Eh 22.59 kcal/mol Non-thermal (ZPE) correction 0.54730652 Eh 343.44 kcal/mol ----------------------------------------------------------------------- Total correction 0.58330703 Eh 366.03 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -3067.93101966 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -3067.93007545 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: 0.003882 0.003360 0.002526 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 ... 0.05956732 Eh 37.38 kcal/mol Rotational entropy ... 0.01764425 Eh 11.07 kcal/mol Translational entropy ... 0.02137885 Eh 13.42 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.10028216 Eh 62.93 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -3067.93007545 Eh Total entropy correction ... -0.10028216 Eh -62.93 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -3068.03035761 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.48396908 Eh 303.69 kcal/mol Timings for individual modules: Sum of individual times ... 9342.546 sec (= 155.709 min) GTO integral calculation ... 2.508 sec (= 0.042 min) 0.0 % SCF iterations ... 75.527 sec (= 1.259 min) 0.8 % Analytical frequency calculation... 9264.511 sec (= 154.409 min) 99.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 35 minutes 53 seconds 31 msec