***************** * 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 = 008_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMCS)]++H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 1 6 | 12> Fe -0.00369114331143 0.00172395966463 0.01733713088658 newGTO "def2-TZVPP" end | 13> O -0.00250712493459 0.00632386764576 1.90601280522207 newGTO "def2-TZVP" end | 14> H 0.46296470453161 0.66109069465768 2.42772451660792 newGTO "def2-TZVP" end | 15> N 2.21539793811507 -0.00281759859808 0.20094247261534 newGTO "def2-TZVP" end | 16> N -0.40045637331741 2.2219174620335 0.20903110545235 newGTO "def2-TZVP" end | 17> N -2.23727460205506 -0.09821986090368 0.04130693905776 newGTO "def2-TZVP" end | 18> N 0.22201168447979 -2.26812263185226 0.15505648389435 newGTO "def2-TZVP" end | 19> S 0.4259836707431 0.04813302935098 -2.2802866192127 newGTO "def2-TZVP" end | 20> C -1.67808501832708 2.1889889380288 0.94146643940445 | 21> C -2.69373272311234 1.29590794388366 0.26502028567999 | 22> C -2.60001681105119 -0.94620749856036 1.20238753276087 | 23> C -2.08973676534617 -2.38217558753075 1.20260412017529 | 24> C -0.59677155886883 -2.67370881217274 1.31775196687147 | 25> C 1.67214222593544 -2.45660456105605 0.40593707567614 | 26> C 2.41671999099113 -1.25575305583817 0.95818276044177 | 27> C 2.6626317336217 1.15558332732866 1.00597566076659 | 28> C 2.09547024715452 2.51483418278353 0.61288253624684 | 29> C 0.66333215145885 2.8393830054515 1.02333576189955 | 30> C -0.54956902390973 2.96809579995322 -1.04082105015631 | 31> C -2.8733480687388 -0.59599294133188 -1.18277494958369 | 32> C -0.13689999425799 -3.08983692162829 -1.00326108310752 | 33> C 2.91207655713625 0.02044914820207 -1.0989021264836 | 34> C 2.12848527583878 -0.55091059167463 -2.26125706924179 | 35> H -2.10364626096764 3.20791204358828 1.01681656072905 | 36> H -1.47456930053861 1.83120437824715 1.95723498444904 | 37> H -2.95669656811627 1.71655104727305 -0.71449089631732 | 38> H -3.62272168633086 1.29262983482088 0.86117112841304 | 39> H -3.70579691548057 -0.98362883677675 1.25273332539179 | 40> H -2.23816574954642 -0.43221043231691 2.10063949338621 | 41> H -2.54430274183233 -2.84176934224975 2.09754530376718 | 42> H -2.5280240062266 -2.94247584877107 0.36141682476302 | 43> H -0.18861645110235 -2.1679831077808 2.2006325549464 | 44> H -0.47383224822729 -3.76552647814088 1.45808984039383 | 45> H 1.82132545678615 -3.29846734527989 1.1065894979004 | 46> H 2.13030219506492 -2.76753186410568 -0.54100373054446 | 47> H 3.49289811988705 -1.51177638089048 0.98649331708484 | 48> H 2.09101752430147 -1.06668430460633 1.9867164845259 | 49> H 3.76672034394628 1.2047303481332 0.95362191671692 | 50> H 2.41605141548371 0.95314884719458 2.05821819206871 | 51> H 2.24396660059332 2.70880958369744 -0.46209998765581 | 52> H 2.72839477411792 3.25716940745064 1.12629266795194 | 53> H 0.5088356086673 2.54352503460657 2.07210135930241 | 54> H 0.52771832302338 3.93745102632255 0.99322603992355 | 55> H -0.91836920811475 3.99135528407961 -0.82990674781866 | 56> H -1.25273998883899 2.46430598808516 -1.71584583813569 | 57> H 0.41472471223232 3.02726907357971 -1.55927708619309 | 58> H -3.97547580361518 -0.5501868808652 -1.09245218510298 | 59> H -2.58129650430449 -1.63434432855644 -1.3773574932674 | 60> H -2.55695272692763 0.01306510707833 -2.04096162413108 | 61> H 0.11109015695457 -4.1519220805167 -0.81115433897042 | 62> H 0.40011618265275 -2.74445190104213 -1.89512841827637 | 63> H -1.20954801433549 -3.01977659944073 -1.21530347499867 | 64> H 3.88797072623137 -0.49177926677613 -1.00121880158213 | 65> H 3.12478096284236 1.07147298808514 -1.33091185912033 | 66> H 2.62200927748097 -0.23085539378879 -3.19273646656217 | 67> H 2.14014607652446 -1.65165086420071 -2.26732385090487 | 68> * | 69> | 70> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe -0.003691 0.001724 0.017337 O -0.002507 0.006324 1.906013 H 0.462965 0.661091 2.427725 N 2.215398 -0.002818 0.200942 N -0.400456 2.221917 0.209031 N -2.237275 -0.098220 0.041307 N 0.222012 -2.268123 0.155056 S 0.425984 0.048133 -2.280287 C -1.678085 2.188989 0.941466 C -2.693733 1.295908 0.265020 C -2.600017 -0.946207 1.202388 C -2.089737 -2.382176 1.202604 C -0.596772 -2.673709 1.317752 C 1.672142 -2.456605 0.405937 C 2.416720 -1.255753 0.958183 C 2.662632 1.155583 1.005976 C 2.095470 2.514834 0.612883 C 0.663332 2.839383 1.023336 C -0.549569 2.968096 -1.040821 C -2.873348 -0.595993 -1.182775 C -0.136900 -3.089837 -1.003261 C 2.912077 0.020449 -1.098902 C 2.128485 -0.550911 -2.261257 H -2.103646 3.207912 1.016817 H -1.474569 1.831204 1.957235 H -2.956697 1.716551 -0.714491 H -3.622722 1.292630 0.861171 H -3.705797 -0.983629 1.252733 H -2.238166 -0.432210 2.100639 H -2.544303 -2.841769 2.097545 H -2.528024 -2.942476 0.361417 H -0.188616 -2.167983 2.200633 H -0.473832 -3.765526 1.458090 H 1.821325 -3.298467 1.106589 H 2.130302 -2.767532 -0.541004 H 3.492898 -1.511776 0.986493 H 2.091018 -1.066684 1.986716 H 3.766720 1.204730 0.953622 H 2.416051 0.953149 2.058218 H 2.243967 2.708810 -0.462100 H 2.728395 3.257169 1.126293 H 0.508836 2.543525 2.072101 H 0.527718 3.937451 0.993226 H -0.918369 3.991355 -0.829907 H -1.252740 2.464306 -1.715846 H 0.414725 3.027269 -1.559277 H -3.975476 -0.550187 -1.092452 H -2.581297 -1.634344 -1.377357 H -2.556953 0.013065 -2.040962 H 0.111090 -4.151922 -0.811154 H 0.400116 -2.744452 -1.895128 H -1.209548 -3.019777 -1.215303 H 3.887971 -0.491779 -1.001219 H 3.124781 1.071473 -1.330912 H 2.622009 -0.230855 -3.192736 H 2.140146 -1.651651 -2.267324 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 -0.006975 0.003258 0.032762 1 O 8.0000 0 15.999 -0.004738 0.011950 3.601842 2 H 1.0000 0 1.008 0.874877 1.249280 4.587734 3 N 7.0000 0 14.007 4.186495 -0.005324 0.379726 4 N 7.0000 0 14.007 -0.756753 4.198815 0.395012 5 N 7.0000 0 14.007 -4.227836 -0.185609 0.078059 6 N 7.0000 0 14.007 0.419541 -4.286131 0.293014 7 S 16.0000 0 32.060 0.804992 0.090958 -4.309117 8 C 6.0000 0 12.011 -3.171121 4.136590 1.779114 9 C 6.0000 0 12.011 -5.090417 2.448911 0.500816 10 C 6.0000 0 12.011 -4.913320 -1.788073 2.272183 11 C 6.0000 0 12.011 -3.949030 -4.501659 2.272592 12 C 6.0000 0 12.011 -1.127735 -5.052577 2.490190 13 C 6.0000 0 12.011 3.159891 -4.642310 0.767110 14 C 6.0000 0 12.011 4.566939 -2.373029 1.810703 15 C 6.0000 0 12.011 5.031645 2.183736 1.901018 16 C 6.0000 0 12.011 3.959865 4.752348 1.158180 17 C 6.0000 0 12.011 1.253516 5.365656 1.933824 18 C 6.0000 0 12.011 -1.038535 5.608888 -1.966867 19 C 6.0000 0 12.011 -5.429841 -1.126263 -2.235121 20 C 6.0000 0 12.011 -0.258703 -5.838946 -1.895889 21 C 6.0000 0 12.011 5.503027 0.038643 -2.076624 22 C 6.0000 0 12.011 4.022254 -1.041070 -4.273157 23 H 1.0000 0 1.008 -3.975315 6.062075 1.921505 24 H 1.0000 0 1.008 -2.786532 3.460475 3.698638 25 H 1.0000 0 1.008 -5.587347 3.243811 -1.350192 26 H 1.0000 0 1.008 -6.845952 2.442716 1.627378 27 H 1.0000 0 1.008 -7.002941 -1.858789 2.367323 28 H 1.0000 0 1.008 -4.229520 -0.816759 3.969633 29 H 1.0000 0 1.008 -4.808035 -5.370166 3.963786 30 H 1.0000 0 1.008 -4.777273 -5.560474 0.682979 31 H 1.0000 0 1.008 -0.356433 -4.096894 4.158593 32 H 1.0000 0 1.008 -0.895413 -7.115814 2.755390 33 H 1.0000 0 1.008 3.441806 -6.233200 2.091151 34 H 1.0000 0 1.008 4.025688 -5.229877 -1.022349 35 H 1.0000 0 1.008 6.600621 -2.856843 1.864202 36 H 1.0000 0 1.008 3.951450 -2.015741 3.754350 37 H 1.0000 0 1.008 7.118070 2.276610 1.802084 38 H 1.0000 0 1.008 4.565676 1.801190 3.889469 39 H 1.0000 0 1.008 4.240482 5.118908 -0.873242 40 H 1.0000 0 1.008 5.155919 6.155158 2.128385 41 H 1.0000 0 1.008 0.961560 4.806566 3.915704 42 H 1.0000 0 1.008 0.997243 7.440704 1.876925 43 H 1.0000 0 1.008 -1.735466 7.542568 -1.568296 44 H 1.0000 0 1.008 -2.367335 4.656863 -3.242479 45 H 1.0000 0 1.008 0.783716 5.720709 -2.946607 46 H 1.0000 0 1.008 -7.512561 -1.039703 -2.064435 47 H 1.0000 0 1.008 -4.877943 -3.088463 -2.602828 48 H 1.0000 0 1.008 -4.831940 0.024689 -3.856859 49 H 1.0000 0 1.008 0.209930 -7.845996 -1.532860 50 H 1.0000 0 1.008 0.756110 -5.186262 -3.581274 51 H 1.0000 0 1.008 -2.285714 -5.706551 -2.296591 52 H 1.0000 0 1.008 7.347200 -0.929328 -1.892029 53 H 1.0000 0 1.008 5.904980 2.024791 -2.515059 54 H 1.0000 0 1.008 4.954879 -0.436253 -6.033398 55 H 1.0000 0 1.008 4.044290 -3.121168 -4.284621 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.888681647044 0.00000000 0.00000000 H 2 1 0 0.957897036001 123.13478712 0.00000000 N 1 2 3 2.226676424308 85.23456533 54.68633892 N 1 2 3 2.263499152990 85.01079913 314.42009427 N 1 2 3 2.235946865681 89.42788828 231.99401054 N 1 2 3 2.285194069589 86.68022991 138.88185963 S 1 2 3 2.337915555490 169.29582290 47.67924782 C 5 1 2 1.473051513242 99.91673979 299.39390589 C 6 1 2 1.483911727097 105.47997051 81.03389478 C 6 1 2 1.482826048085 106.16034772 324.17083891 C 11 6 1 1.523939016003 117.19753973 299.41585959 C 7 1 2 1.478772103940 105.37456413 36.88869248 C 7 1 2 1.483693059980 103.46823388 279.24090107 C 4 1 2 1.477765435545 100.35531969 59.63811197 C 4 1 2 1.479861212093 110.14780048 303.58083534 C 16 4 1 1.524387498089 116.43988011 310.61720280 C 5 1 2 1.475127722018 109.32445314 56.07162915 C 5 1 2 1.463265903869 116.46872092 180.61870460 C 6 1 2 1.466541497782 116.07126696 200.71121338 C 7 1 2 1.464831578435 119.03467781 160.02974397 C 4 1 2 1.474957091415 113.45502373 181.18575313 C 22 4 1 1.513782105004 115.22868424 334.34728490 H 9 5 1 1.106790091691 110.28939969 187.30324953 H 9 5 1 1.095999167749 107.88257030 69.57608681 H 10 6 1 1.097967558658 107.40402611 98.29851320 H 10 6 1 1.103823838786 109.72552798 213.49072594 H 11 6 1 1.107557987079 107.40665571 178.25214396 H 11 6 1 1.096351111454 107.01890776 62.55236720 H 12 11 6 1.103982050780 104.74497106 184.72408937 H 12 11 6 1.101647926621 110.23782301 296.15159712 H 13 7 1 1.096278802531 107.48989067 299.48109706 H 13 7 1 1.107643719147 107.96986192 183.03255335 H 14 7 1 1.105396942549 109.62326041 142.81593180 H 14 7 1 1.096942676524 107.35315771 257.47476937 H 15 4 1 1.106575255327 109.98454866 169.97579785 H 15 4 1 1.095313065328 107.11654914 286.82816192 H 16 4 1 1.106421259565 108.09577260 188.08038075 H 16 4 1 1.099543503787 107.98101089 73.70568939 H 17 16 4 1.102390606745 110.99201325 307.72676733 H 17 16 4 1.102381515606 105.46988797 194.56814138 H 18 5 1 1.100595474706 108.19625965 286.97327908 H 18 5 1 1.106820258344 108.17364980 172.57733135 H 19 5 1 1.107952341328 110.01587947 169.79513302 H 19 5 1 1.097229258108 110.89462755 48.96158031 H 19 5 1 1.096430821884 109.98601552 290.42690149 H 20 6 1 1.106770952340 110.47136805 183.36455275 H 20 6 1 1.096052045273 110.74209516 62.99850415 H 20 6 1 1.098882198884 109.80650470 303.76365085 H 21 7 1 1.107442549739 110.23970269 175.04288917 H 21 7 1 1.096861217406 110.26536706 54.05012404 H 21 7 1 1.095647844739 110.91856674 295.00049440 H 22 4 1 1.106476122810 109.35924850 209.23489361 H 22 4 1 1.097143013580 107.04035530 93.73783676 H 23 22 4 1.101660173340 107.91991084 164.68814049 H 23 22 4 1.100818753326 112.09603370 281.43999117 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.569091067076 0.00000000 0.00000000 H 2 1 0 1.810163062536 123.13478712 0.00000000 N 1 2 3 4.207808630801 85.23456533 54.68633892 N 1 2 3 4.277393503514 85.01079913 314.42009427 N 1 2 3 4.225327226136 89.42788828 231.99401054 N 1 2 3 4.318390954385 86.68022991 138.88185963 S 1 2 3 4.418020124111 169.29582290 47.67924782 C 5 1 2 2.783663941185 99.91673979 299.39390589 C 6 1 2 2.804186771128 105.47997051 81.03389478 C 6 1 2 2.802135135126 106.16034772 324.17083891 C 11 6 1 2.879827385043 117.19753973 299.41585959 C 7 1 2 2.794474290929 105.37456413 36.88869248 C 7 1 2 2.803773550161 103.46823388 279.24090107 C 4 1 2 2.792571963355 100.35531969 59.63811197 C 4 1 2 2.796532407068 110.14780048 303.58083534 C 16 4 1 2.880674893362 116.43988011 310.61720280 C 5 1 2 2.787587407169 109.32445314 56.07162915 C 5 1 2 2.765171819418 116.46872092 180.61870460 C 6 1 2 2.771361794840 116.07126696 200.71121338 C 7 1 2 2.768130515563 119.03467781 160.02974397 C 4 1 2 2.787264962059 113.45502373 181.18575313 C 22 4 1 2.860633604889 115.22868424 334.34728490 H 9 5 1 2.091530161033 110.28939969 187.30324953 H 9 5 1 2.071138270052 107.88257030 69.57608681 H 10 6 1 2.074857989794 107.40402611 98.29851320 H 10 6 1 2.085924755399 109.72552798 213.49072594 H 11 6 1 2.092981273015 107.40665571 178.25214396 H 11 6 1 2.071803347268 107.01890776 62.55236720 H 12 11 6 2.086223732739 104.74497106 184.72408937 H 12 11 6 2.081812877315 110.23782301 296.15159712 H 13 7 1 2.071666703206 107.48989067 299.48109706 H 13 7 1 2.093143283146 107.96986192 183.03255335 H 14 7 1 2.088897490692 109.62326041 142.81593180 H 14 7 1 2.072921243241 107.35315771 257.47476937 H 15 4 1 2.091124179142 109.98454866 169.97579785 H 15 4 1 2.069841724376 107.11654914 286.82816192 H 16 4 1 2.090833169327 108.09577260 188.08038075 H 16 4 1 2.077836094491 107.98101089 73.70568939 H 17 16 4 2.083216339356 110.99201325 307.72676733 H 17 16 4 2.083199159593 105.46988797 194.56814138 H 18 5 1 2.079824031427 108.19625965 286.97327908 H 18 5 1 2.091587167746 108.17364980 172.57733135 H 19 5 1 2.093726494547 110.01587947 169.79513302 H 19 5 1 2.073462803950 110.89462755 48.96158031 H 19 5 1 2.071953978151 109.98601552 290.42690149 H 20 6 1 2.091493992901 110.47136805 183.36455275 H 20 6 1 2.071238194089 110.74209516 62.99850415 H 20 6 1 2.076586409332 109.80650470 303.76365085 H 21 7 1 2.092763128058 110.23970269 175.04288917 H 21 7 1 2.072767307818 110.26536706 54.05012404 H 21 7 1 2.070474365777 110.91856674 295.00049440 H 22 4 1 2.090936845834 109.35924850 209.23489361 H 22 4 1 2.073299825411 107.04035530 93.73783676 H 23 22 4 2.081836020260 107.91991084 164.68814049 H 23 22 4 2.080245966870 112.09603370 281.43999117 --------------------- BASIS SET INFORMATION --------------------- There are 7 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type S : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} Group 6 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7S basis set group => 5 Atom 8C basis set group => 6 Atom 9C basis set group => 6 Atom 10C basis set group => 6 Atom 11C basis set group => 6 Atom 12C basis set group => 6 Atom 13C basis set group => 6 Atom 14C basis set group => 6 Atom 15C basis set group => 6 Atom 16C basis set group => 6 Atom 17C basis set group => 6 Atom 18C basis set group => 6 Atom 19C basis set group => 6 Atom 20C basis set group => 6 Atom 21C basis set group => 6 Atom 22C basis set group => 6 Atom 23H basis set group => 7 Atom 24H basis set group => 7 Atom 25H basis set group => 7 Atom 26H basis set group => 7 Atom 27H basis set group => 7 Atom 28H basis set group => 7 Atom 29H basis set group => 7 Atom 30H basis set group => 7 Atom 31H basis set group => 7 Atom 32H basis set group => 7 Atom 33H basis set group => 7 Atom 34H basis set group => 7 Atom 35H basis set group => 7 Atom 36H basis set group => 7 Atom 37H basis set group => 7 Atom 38H basis set group => 7 Atom 39H basis set group => 7 Atom 40H basis set group => 7 Atom 41H basis set group => 7 Atom 42H basis set group => 7 Atom 43H basis set group => 7 Atom 44H basis set group => 7 Atom 45H basis set group => 7 Atom 46H basis set group => 7 Atom 47H basis set group => 7 Atom 48H basis set group => 7 Atom 49H basis set group => 7 Atom 50H basis set group => 7 Atom 51H basis set group => 7 Atom 52H basis set group => 7 Atom 53H basis set group => 7 Atom 54H basis set group => 7 Atom 55H basis set group => 7 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type S : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 6 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7S basis set group => 5 Atom 8C basis set group => 6 Atom 9C basis set group => 6 Atom 10C basis set group => 6 Atom 11C basis set group => 6 Atom 12C basis set group => 6 Atom 13C basis set group => 6 Atom 14C basis set group => 6 Atom 15C basis set group => 6 Atom 16C basis set group => 6 Atom 17C basis set group => 6 Atom 18C basis set group => 6 Atom 19C basis set group => 6 Atom 20C basis set group => 6 Atom 21C basis set group => 6 Atom 22C basis set group => 6 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 Atom 54H basis set group => 3 Atom 55H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 484 # of primitive gaussian functions ... 904 # of contracted shells ... 246 # of contracted basis functions ... 538 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 814 # of primitive gaussian functions ... 2128 # of contracted shells ... 510 # of contracted aux-basis functions ... 1494 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.78 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.005 sec) 26621 of 30381 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.012 sec) Shell pair data done in ( 0.021 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.061 sec ( 0.018 min) One electron matrix time ... 0.378 sec ( 0.006 min) = 35.6% Schwartz matrix evaluation time ... 0.422 sec ( 0.007 min) = 39.7% Two index repulsion integral time ... 0.085 sec ( 0.001 min) = 8.0% Cholesky decomposition of V ... 0.125 sec ( 0.002 min) = 11.8% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1494 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 008_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 6 Number of Electrons NEL .... 201 Basis Dimension Dim .... 538 Nuclear Repulsion ENuc .... 3122.0915105869 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 ... 2.322e-04 Time for diagonalization ... 0.055 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.051 sec Total time needed ... 0.107 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) ... 65078 ( 0.0 sec) # of grid points (after weights+screening) ... 55702 ( 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 ... 55702 Total number of batches ... 902 Average number of points per batch ... 61 Average number of grid points per atom ... 995 Average number of shells per batch ... 192.93 (78.43%) Average number of basis functions per batch ... 437.90 (81.39%) Average number of large shells per batch ... 140.31 (72.73%) Average number of large basis fcns per batch ... 308.93 (70.55%) Maximum spatial batch extension ... 3.61, 3.10, 9.98 au Average spatial batch extension ... 0.11, 0.10, 0.12 au Time for grid setup = 0.292 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 202.016104807 EX = -176.132576531 EC = -7.230028014 EX+EC = -183.362604545 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.9 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) ... 24196 ( 0.0 sec) # of grid points (after weights+screening) ... 20894 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 20894 Total number of batches ... 356 Average number of points per batch ... 58 Average number of grid points per atom ... 373 Average number of shells per batch ... 195.92 (79.64%) Average number of basis functions per batch ... 448.42 (83.35%) Average number of large shells per batch ... 143.46 (73.22%) Average number of large basis fcns per batch ... 320.04 (71.37%) Maximum spatial batch extension ... 8.20, 6.79, 14.17 au Average spatial batch extension ... 0.16, 0.13, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 31068 ( 0.0 sec) # of grid points (after weights+screening) ... 26781 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 26781 Total number of batches ... 445 Average number of points per batch ... 60 Average number of grid points per atom ... 478 Average number of shells per batch ... 192.45 (78.23%) Average number of basis functions per batch ... 437.28 (81.28%) Average number of large shells per batch ... 139.10 (72.28%) Average number of large basis fcns per batch ... 305.86 (69.95%) Maximum spatial batch extension ... 8.20, 7.74, 15.25 au Average spatial batch extension ... 0.14, 0.13, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 56276 ( 0.0 sec) # of grid points (after weights+screening) ... 48313 ( 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 ... 48313 Total number of batches ... 789 Average number of points per batch ... 61 Average number of grid points per atom ... 863 Average number of shells per batch ... 192.39 (78.21%) Average number of basis functions per batch ... 435.92 (81.03%) Average number of large shells per batch ... 140.31 (72.93%) Average number of large basis fcns per batch ... 308.35 (70.74%) Maximum spatial batch extension ... 4.00, 3.38, 11.93 au Average spatial batch extension ... 0.11, 0.11, 0.13 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.048 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for S used is 4.0818 Bohr (= 2.1600 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1416 GEPOL Volume ... 2710.7077 GEPOL Surface-area ... 1101.9807 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.3s -------------- 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 -2544.9884094742 0.000000000000 0.03555243 0.00027968 0.1838218 0.110274311 1 -2545.2601284410 -0.271718966741 0.03646223 0.00035651 0.1247099 0.080323841 2 -2545.4410253090 -0.180896868056 0.03143379 0.00043066 0.0893310 0.045663306 3 -2545.5016385000 -0.060613190986 0.03996740 0.00045641 0.0554487 0.023003704 4 -2545.5145810104 -0.012942510387 0.04002214 0.00031439 0.0187948 0.014486469 5 -2545.5294365998 -0.014855589373 0.02646398 0.00015725 0.0233843 0.008553342 6 -2545.5352772953 -0.005840695550 0.01091243 0.00014663 0.0116699 0.006275417 7 -2545.5398700089 -0.004592713577 0.00838235 0.00010375 0.0095073 0.004535162 8 -2545.5409933647 -0.001123355766 0.00380229 0.00005936 0.0046841 0.003191430 9 -2545.5414076815 -0.000414316835 0.00202095 0.00004064 0.0043609 0.002248305 10 -2545.5417979232 -0.000390241727 0.00078806 0.00001696 0.0011884 0.000679683 11 -2545.5418479854 -0.000050062130 0.00072959 0.00000910 0.0004955 0.000309346 12 -2545.5418547810 -0.000006795597 0.00022871 0.00000373 0.0005745 0.000318440 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 13 -2545.54186029 -0.0000055080 0.000124 0.000124 0.000233 0.000002 *** Restarting incremental Fock matrix formation *** 14 -2545.54186768 -0.0000073882 0.000085 0.000440 0.000141 0.000002 15 -2545.54186687 0.0000008057 0.000334 0.000772 0.000189 0.000001 16 -2545.54186764 -0.0000007669 0.000153 0.000520 0.000277 0.000002 17 -2545.54186669 0.0000009526 0.000196 0.000331 0.000129 0.000002 18 -2545.54186785 -0.0000011611 0.000019 0.000175 0.000062 0.000001 19 -2545.54186785 -0.0000000005 0.000028 0.000099 0.000039 0.000000 20 -2545.54186785 -0.0000000059 0.000003 0.000012 0.000010 0.000000 21 -2545.54186789 -0.0000000412 0.000005 0.000006 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 22 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 256122 ( 0.0 sec) # of grid points (after weights+screening) ... 213386 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.6 sec Reduced shell lists constructed in 1.0 sec Total number of grid points ... 213386 Total number of batches ... 3363 Average number of points per batch ... 63 Average number of grid points per atom ... 3810 Average number of shells per batch ... 182.14 (74.04%) Average number of basis functions per batch ... 406.94 (75.64%) Average number of large shells per batch ... 128.54 (70.57%) Average number of large basis fcns per batch ... 276.79 (68.02%) Maximum spatial batch extension ... 8.20, 8.27, 13.45 au Average spatial batch extension ... 0.08, 0.08, 0.08 au Final grid set up in 1.4 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.001967006 Integrated number of electrons ... 200.999603447 Previous integrated no of electrons ... 201.015972409 Old exchange energy = -23.642581710 Eh New exchange energy = -23.642219843 Eh Exchange energy change after final integration = 0.000361868 Eh Total energy after final integration = -2545.539538996 Eh Final COS-X integration done in = 11.884 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2545.53953900 Eh -69267.65236 eV Components: Nuclear Repulsion : 3122.09151059 Eh 84956.42910 eV Electronic Energy : -5667.63104958 Eh -154224.08146 eV One Electron Energy: -9691.55121936 Eh -263720.51597 eV Two Electron Energy: 4023.92016978 Eh 109496.43451 eV CPCM Dielectric : -0.07280324 Eh -1.98108 eV Virial components: Potential Energy : -5082.60243715 Eh -138304.64359 eV Kinetic Energy : 2537.06289816 Eh 69036.99123 eV Virial Ratio : 2.00334112 DFT components: N(Alpha) : 102.999807917974 electrons N(Beta) : 97.999795529043 electrons N(Total) : 200.999603447017 electrons E(X) : -177.401488524035 Eh E(C) : -8.399875335386 Eh E(XC) : -185.801363859420 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03546942 Charge-correction : 0.00327583 Eh 0.08914 eV Free-energy (cav+disp) : 0.00543140 Eh 0.14780 eV Corrected G(solv) : -2545.53083177 Eh -69267.41542 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.4037e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.1086e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7334e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 7.1887e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.0090e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (008_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (008_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (008_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.760676 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.010676 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.453401 -6951.2404 1 1.0000 -88.402706 -2405.5599 2 1.0000 -29.951643 -815.0256 3 1.0000 -25.853200 -703.5013 4 1.0000 -25.852207 -703.4743 5 1.0000 -25.846199 -703.3108 6 1.0000 -18.903649 -514.3944 7 1.0000 -14.210429 -386.6854 8 1.0000 -14.207301 -386.6003 9 1.0000 -14.206589 -386.5809 10 1.0000 -14.205103 -386.5405 11 1.0000 -10.082088 -274.3476 12 1.0000 -10.081930 -274.3433 13 1.0000 -10.081453 -274.3303 14 1.0000 -10.080931 -274.3161 15 1.0000 -10.078678 -274.2548 16 1.0000 -10.078437 -274.2482 17 1.0000 -10.077817 -274.2313 18 1.0000 -10.075180 -274.1596 19 1.0000 -10.071991 -274.0728 20 1.0000 -10.069404 -274.0024 21 1.0000 -10.067058 -273.9386 22 1.0000 -10.065921 -273.9076 23 1.0000 -10.065047 -273.8838 24 1.0000 -10.052644 -273.5463 25 1.0000 -10.049043 -273.4484 26 1.0000 -7.801425 -212.2876 27 1.0000 -5.791338 -157.5903 28 1.0000 -5.786887 -157.4692 29 1.0000 -5.786237 -157.4515 30 1.0000 -3.545732 -96.4843 31 1.0000 -2.342363 -63.7389 32 1.0000 -2.340097 -63.6773 33 1.0000 -2.328908 -63.3728 34 1.0000 -0.942498 -25.6467 35 1.0000 -0.933426 -25.3998 36 1.0000 -0.922239 -25.0954 37 1.0000 -0.915809 -24.9204 38 1.0000 -0.912815 -24.8390 39 1.0000 -0.773864 -21.0579 40 1.0000 -0.764581 -20.8053 41 1.0000 -0.752499 -20.4765 42 1.0000 -0.737528 -20.0692 43 1.0000 -0.716127 -19.4868 44 1.0000 -0.684687 -18.6313 45 1.0000 -0.680771 -18.5247 46 1.0000 -0.666152 -18.1269 47 1.0000 -0.647291 -17.6137 48 1.0000 -0.645901 -17.5759 49 1.0000 -0.607331 -16.5263 50 1.0000 -0.592848 -16.1322 51 1.0000 -0.580695 -15.8015 52 1.0000 -0.562464 -15.3054 53 1.0000 -0.554539 -15.0898 54 1.0000 -0.541618 -14.7382 55 1.0000 -0.505949 -13.7676 56 1.0000 -0.501166 -13.6374 57 1.0000 -0.494057 -13.4440 58 1.0000 -0.492065 -13.3898 59 1.0000 -0.485719 -13.2171 60 1.0000 -0.482595 -13.1321 61 1.0000 -0.473508 -12.8848 62 1.0000 -0.462752 -12.5921 63 1.0000 -0.459303 -12.4983 64 1.0000 -0.455112 -12.3842 65 1.0000 -0.453090 -12.3292 66 1.0000 -0.434710 -11.8290 67 1.0000 -0.433871 -11.8062 68 1.0000 -0.425644 -11.5824 69 1.0000 -0.418324 -11.3832 70 1.0000 -0.413191 -11.2435 71 1.0000 -0.406185 -11.0529 72 1.0000 -0.402567 -10.9544 73 1.0000 -0.395474 -10.7614 74 1.0000 -0.389209 -10.5909 75 1.0000 -0.386687 -10.5223 76 1.0000 -0.384586 -10.4651 77 1.0000 -0.383180 -10.4269 78 1.0000 -0.381620 -10.3844 79 1.0000 -0.377367 -10.2687 80 1.0000 -0.369147 -10.0450 81 1.0000 -0.367215 -9.9924 82 1.0000 -0.364059 -9.9065 83 1.0000 -0.360959 -9.8222 84 1.0000 -0.358543 -9.7564 85 1.0000 -0.357198 -9.7199 86 1.0000 -0.352565 -9.5938 87 1.0000 -0.348235 -9.4760 88 1.0000 -0.347264 -9.4495 89 1.0000 -0.337456 -9.1827 90 1.0000 -0.330878 -9.0037 91 1.0000 -0.327778 -8.9193 92 1.0000 -0.324488 -8.8298 93 1.0000 -0.319414 -8.6917 94 1.0000 -0.318983 -8.6800 95 1.0000 -0.299728 -8.1560 96 1.0000 -0.278500 -7.5784 97 1.0000 -0.272810 -7.4235 98 1.0000 -0.256582 -6.9820 99 1.0000 -0.253078 -6.8866 100 1.0000 -0.219383 -5.9697 101 1.0000 -0.212873 -5.7926 102 1.0000 -0.192492 -5.2380 103 0.0000 0.025022 0.6809 104 0.0000 0.032025 0.8715 105 0.0000 0.040873 1.1122 106 0.0000 0.046265 1.2589 107 0.0000 0.052096 1.4176 108 0.0000 0.061958 1.6860 109 0.0000 0.066157 1.8002 110 0.0000 0.068374 1.8606 111 0.0000 0.073549 2.0014 112 0.0000 0.079469 2.1625 113 0.0000 0.085273 2.3204 114 0.0000 0.087057 2.3689 115 0.0000 0.087599 2.3837 116 0.0000 0.092035 2.5044 117 0.0000 0.095562 2.6004 118 0.0000 0.100691 2.7399 119 0.0000 0.104211 2.8357 120 0.0000 0.108407 2.9499 121 0.0000 0.114263 3.1093 122 0.0000 0.117732 3.2036 123 0.0000 0.121105 3.2954 124 0.0000 0.123127 3.3504 125 0.0000 0.124458 3.3867 126 0.0000 0.129678 3.5287 127 0.0000 0.133633 3.6363 128 0.0000 0.136995 3.7278 129 0.0000 0.139393 3.7931 130 0.0000 0.140895 3.8339 131 0.0000 0.145631 3.9628 132 0.0000 0.147675 4.0184 133 0.0000 0.151568 4.1244 134 0.0000 0.155041 4.2189 135 0.0000 0.157854 4.2954 136 0.0000 0.160791 4.3754 137 0.0000 0.166409 4.5282 138 0.0000 0.175093 4.7645 139 0.0000 0.180260 4.9051 140 0.0000 0.181669 4.9435 141 0.0000 0.188150 5.1198 142 0.0000 0.189259 5.1500 143 0.0000 0.189802 5.1648 144 0.0000 0.196622 5.3504 145 0.0000 0.204436 5.5630 146 0.0000 0.208119 5.6632 147 0.0000 0.211459 5.7541 148 0.0000 0.218554 5.9471 149 0.0000 0.221867 6.0373 150 0.0000 0.223081 6.0703 151 0.0000 0.229716 6.2509 152 0.0000 0.231885 6.3099 153 0.0000 0.237414 6.4604 154 0.0000 0.245460 6.6793 155 0.0000 0.247527 6.7356 156 0.0000 0.251929 6.8553 157 0.0000 0.258769 7.0415 158 0.0000 0.270420 7.3585 159 0.0000 0.274505 7.4697 160 0.0000 0.289205 7.8697 161 0.0000 0.290997 7.9184 162 0.0000 0.297910 8.1065 163 0.0000 0.309681 8.4268 164 0.0000 0.318676 8.6716 165 0.0000 0.336384 9.1535 166 0.0000 0.339132 9.2282 167 0.0000 0.347031 9.4432 168 0.0000 0.367281 9.9942 169 0.0000 0.387838 10.5536 170 0.0000 0.392624 10.6838 171 0.0000 0.401785 10.9331 172 0.0000 0.406946 11.0736 173 0.0000 0.413714 11.2577 174 0.0000 0.415368 11.3027 175 0.0000 0.417899 11.3716 176 0.0000 0.432913 11.7802 177 0.0000 0.444139 12.0856 178 0.0000 0.445088 12.1114 179 0.0000 0.448329 12.1997 180 0.0000 0.453696 12.3457 181 0.0000 0.463929 12.6242 182 0.0000 0.467702 12.7268 183 0.0000 0.473843 12.8939 184 0.0000 0.481020 13.0892 185 0.0000 0.484897 13.1947 186 0.0000 0.487850 13.2751 187 0.0000 0.496358 13.5066 188 0.0000 0.509481 13.8637 189 0.0000 0.514020 13.9872 190 0.0000 0.525320 14.2947 191 0.0000 0.528764 14.3884 192 0.0000 0.536802 14.6071 193 0.0000 0.540026 14.6948 194 0.0000 0.541833 14.7440 195 0.0000 0.550313 14.9748 196 0.0000 0.561769 15.2865 197 0.0000 0.563389 15.3306 198 0.0000 0.565923 15.3995 199 0.0000 0.570264 15.5177 200 0.0000 0.576240 15.6803 201 0.0000 0.581295 15.8178 202 0.0000 0.589592 16.0436 203 0.0000 0.593445 16.1485 204 0.0000 0.597921 16.2703 205 0.0000 0.604285 16.4434 206 0.0000 0.604421 16.4471 207 0.0000 0.612847 16.6764 208 0.0000 0.617732 16.8093 209 0.0000 0.620896 16.8954 210 0.0000 0.626157 17.0386 211 0.0000 0.627505 17.0753 212 0.0000 0.636849 17.3295 213 0.0000 0.639984 17.4149 214 0.0000 0.645035 17.5523 215 0.0000 0.648105 17.6358 216 0.0000 0.648986 17.6598 217 0.0000 0.651768 17.7355 218 0.0000 0.655254 17.8304 219 0.0000 0.655915 17.8483 220 0.0000 0.659384 17.9428 221 0.0000 0.665023 18.0962 222 0.0000 0.668248 18.1839 223 0.0000 0.670623 18.2486 224 0.0000 0.672932 18.3114 225 0.0000 0.678469 18.4621 226 0.0000 0.684125 18.6160 227 0.0000 0.687606 18.7107 228 0.0000 0.689642 18.7661 229 0.0000 0.692824 18.8527 230 0.0000 0.695517 18.9260 231 0.0000 0.698538 19.0082 232 0.0000 0.704342 19.1661 233 0.0000 0.710477 19.3331 234 0.0000 0.712325 19.3833 235 0.0000 0.714435 19.4408 236 0.0000 0.717057 19.5121 237 0.0000 0.719370 19.5750 238 0.0000 0.727795 19.8043 239 0.0000 0.728765 19.8307 240 0.0000 0.732234 19.9251 241 0.0000 0.740217 20.1423 242 0.0000 0.747264 20.3341 243 0.0000 0.749330 20.3903 244 0.0000 0.752307 20.4713 245 0.0000 0.758642 20.6437 246 0.0000 0.768151 20.9024 247 0.0000 0.768536 20.9129 248 0.0000 0.774459 21.0741 249 0.0000 0.781582 21.2679 250 0.0000 0.784100 21.3364 251 0.0000 0.787275 21.4228 252 0.0000 0.793572 21.5942 253 0.0000 0.801142 21.8002 254 0.0000 0.813320 22.1316 255 0.0000 0.821796 22.3622 256 0.0000 0.827004 22.5039 257 0.0000 0.842681 22.9305 258 0.0000 0.853770 23.2323 259 0.0000 0.867339 23.6015 260 0.0000 0.877587 23.8804 261 0.0000 0.886238 24.1158 262 0.0000 0.896251 24.3882 263 0.0000 0.909902 24.7597 264 0.0000 0.919097 25.0099 265 0.0000 0.927498 25.2385 266 0.0000 0.938039 25.5253 267 0.0000 0.949532 25.8381 268 0.0000 0.962487 26.1906 269 0.0000 0.969021 26.3684 270 0.0000 0.979181 26.6449 271 0.0000 0.992218 26.9996 272 0.0000 0.999944 27.2099 273 0.0000 1.023858 27.8606 274 0.0000 1.028122 27.9766 275 0.0000 1.039408 28.2837 276 0.0000 1.055272 28.7154 277 0.0000 1.062738 28.9186 278 0.0000 1.064745 28.9732 279 0.0000 1.086840 29.5744 280 0.0000 1.096191 29.8289 281 0.0000 1.099335 29.9144 282 0.0000 1.109510 30.1913 283 0.0000 1.123750 30.5788 284 0.0000 1.137372 30.9495 285 0.0000 1.150532 31.3076 286 0.0000 1.171243 31.8711 287 0.0000 1.181212 32.1424 288 0.0000 1.189951 32.3802 289 0.0000 1.205851 32.8129 290 0.0000 1.210589 32.9418 291 0.0000 1.223976 33.3061 292 0.0000 1.228598 33.4319 293 0.0000 1.244175 33.8557 294 0.0000 1.258455 34.2443 295 0.0000 1.274853 34.6905 296 0.0000 1.287585 35.0370 297 0.0000 1.292430 35.1688 298 0.0000 1.309924 35.6449 299 0.0000 1.338490 36.4222 300 0.0000 1.356269 36.9059 301 0.0000 1.369529 37.2668 302 0.0000 1.386717 37.7345 303 0.0000 1.405540 38.2467 304 0.0000 1.422187 38.6997 305 0.0000 1.437211 39.1085 306 0.0000 1.465413 39.8759 307 0.0000 1.491805 40.5941 308 0.0000 1.496607 40.7247 309 0.0000 1.507583 41.0234 310 0.0000 1.518455 41.3193 311 0.0000 1.554272 42.2939 312 0.0000 1.562681 42.5227 313 0.0000 1.571481 42.7622 314 0.0000 1.579571 42.9823 315 0.0000 1.595027 43.4029 316 0.0000 1.598235 43.4902 317 0.0000 1.605890 43.6985 318 0.0000 1.621566 44.1250 319 0.0000 1.626956 44.2717 320 0.0000 1.631070 44.3837 321 0.0000 1.641101 44.6566 322 0.0000 1.651981 44.9527 323 0.0000 1.664772 45.3008 324 0.0000 1.669661 45.4338 325 0.0000 1.681355 45.7520 326 0.0000 1.687423 45.9171 327 0.0000 1.694933 46.1215 328 0.0000 1.700173 46.2641 329 0.0000 1.711606 46.5752 330 0.0000 1.715114 46.6706 331 0.0000 1.728937 47.0468 332 0.0000 1.753443 47.7136 333 0.0000 1.758844 47.8606 334 0.0000 1.773759 48.2664 335 0.0000 1.784718 48.5646 336 0.0000 1.790269 48.7157 337 0.0000 1.792398 48.7736 338 0.0000 1.808574 49.2138 339 0.0000 1.829243 49.7762 340 0.0000 1.836487 49.9734 341 0.0000 1.846316 50.2408 342 0.0000 1.850470 50.3539 343 0.0000 1.868413 50.8421 344 0.0000 1.869201 50.8635 345 0.0000 1.874682 51.0127 346 0.0000 1.883606 51.2555 347 0.0000 1.890529 51.4439 348 0.0000 1.902669 51.7743 349 0.0000 1.926556 52.4243 350 0.0000 1.930208 52.5236 351 0.0000 1.936275 52.6887 352 0.0000 1.953568 53.1593 353 0.0000 1.958470 53.2927 354 0.0000 1.966453 53.5099 355 0.0000 1.980105 53.8814 356 0.0000 1.981950 53.9316 357 0.0000 1.999219 54.4015 358 0.0000 2.008159 54.6448 359 0.0000 2.016799 54.8799 360 0.0000 2.028501 55.1983 361 0.0000 2.033758 55.3414 362 0.0000 2.036669 55.4206 363 0.0000 2.043481 55.6060 364 0.0000 2.055190 55.9246 365 0.0000 2.060742 56.0756 366 0.0000 2.068214 56.2790 367 0.0000 2.085218 56.7417 368 0.0000 2.090292 56.8797 369 0.0000 2.098468 57.1022 370 0.0000 2.112874 57.4942 371 0.0000 2.121457 57.7278 372 0.0000 2.125661 57.8422 373 0.0000 2.129787 57.9544 374 0.0000 2.137804 58.1726 375 0.0000 2.140693 58.2512 376 0.0000 2.157695 58.7139 377 0.0000 2.165168 58.9172 378 0.0000 2.173595 59.1465 379 0.0000 2.180794 59.3424 380 0.0000 2.186594 59.5003 381 0.0000 2.195565 59.7444 382 0.0000 2.203692 59.9655 383 0.0000 2.208900 60.1072 384 0.0000 2.217293 60.3356 385 0.0000 2.224673 60.5364 386 0.0000 2.236555 60.8598 387 0.0000 2.249006 61.1986 388 0.0000 2.256985 61.4157 389 0.0000 2.262432 61.5639 390 0.0000 2.269833 61.7653 391 0.0000 2.276783 61.9544 392 0.0000 2.287737 62.2525 393 0.0000 2.292223 62.3746 394 0.0000 2.304004 62.6951 395 0.0000 2.308318 62.8125 396 0.0000 2.322141 63.1887 397 0.0000 2.331463 63.4423 398 0.0000 2.348746 63.9126 399 0.0000 2.352812 64.0233 400 0.0000 2.364112 64.3307 401 0.0000 2.373486 64.5858 402 0.0000 2.383549 64.8597 403 0.0000 2.393200 65.1223 404 0.0000 2.409374 65.5624 405 0.0000 2.421706 65.8980 406 0.0000 2.429501 66.1101 407 0.0000 2.431640 66.1683 408 0.0000 2.449309 66.6491 409 0.0000 2.470761 67.2328 410 0.0000 2.474435 67.3328 411 0.0000 2.492310 67.8192 412 0.0000 2.502557 68.0980 413 0.0000 2.515604 68.4531 414 0.0000 2.541827 69.1666 415 0.0000 2.567025 69.8523 416 0.0000 2.594551 70.6013 417 0.0000 2.605843 70.9086 418 0.0000 2.611930 71.0742 419 0.0000 2.624646 71.4202 420 0.0000 2.647903 72.0531 421 0.0000 2.659040 72.3562 422 0.0000 2.666619 72.5624 423 0.0000 2.674127 72.7667 424 0.0000 2.705869 73.6304 425 0.0000 2.715548 73.8938 426 0.0000 2.745946 74.7210 427 0.0000 2.772313 75.4385 428 0.0000 2.805933 76.3533 429 0.0000 2.822584 76.8064 430 0.0000 2.877306 78.2955 431 0.0000 2.885598 78.5211 432 0.0000 2.909097 79.1605 433 0.0000 2.917862 79.3991 434 0.0000 2.946030 80.1656 435 0.0000 2.963902 80.6519 436 0.0000 2.972827 80.8947 437 0.0000 2.998098 81.5824 438 0.0000 3.027165 82.3733 439 0.0000 3.039094 82.6980 440 0.0000 3.068267 83.4918 441 0.0000 3.099233 84.3344 442 0.0000 3.132681 85.2446 443 0.0000 3.185286 86.6760 444 0.0000 3.238898 88.1349 445 0.0000 3.546248 96.4983 446 0.0000 3.585189 97.5579 447 0.0000 3.650180 99.3264 448 0.0000 3.699470 100.6677 449 0.0000 3.730939 101.5240 450 0.0000 3.818455 103.9054 451 0.0000 3.833105 104.3041 452 0.0000 3.922253 106.7299 453 0.0000 4.015732 109.2736 454 0.0000 4.044849 110.0659 455 0.0000 4.074112 110.8622 456 0.0000 4.091441 111.3338 457 0.0000 4.105729 111.7226 458 0.0000 4.129645 112.3734 459 0.0000 4.139289 112.6358 460 0.0000 4.163950 113.3068 461 0.0000 4.170959 113.4976 462 0.0000 4.193892 114.1216 463 0.0000 4.196509 114.1928 464 0.0000 4.211131 114.5907 465 0.0000 4.216286 114.7310 466 0.0000 4.219602 114.8212 467 0.0000 4.236234 115.2738 468 0.0000 4.250154 115.6526 469 0.0000 4.258322 115.8748 470 0.0000 4.264717 116.0488 471 0.0000 4.268489 116.1515 472 0.0000 4.277761 116.4038 473 0.0000 4.286426 116.6396 474 0.0000 4.288988 116.7093 475 0.0000 4.313645 117.3802 476 0.0000 4.317493 117.4850 477 0.0000 4.605909 125.3331 478 0.0000 4.615895 125.6049 479 0.0000 4.653091 126.6170 480 0.0000 4.684591 127.4742 481 0.0000 4.702116 127.9511 482 0.0000 4.727764 128.6490 483 0.0000 4.734237 128.8251 484 0.0000 4.746510 129.1591 485 0.0000 4.778989 130.0429 486 0.0000 4.794040 130.4525 487 0.0000 4.815819 131.0451 488 0.0000 4.875905 132.6801 489 0.0000 4.964951 135.1032 490 0.0000 4.986603 135.6924 491 0.0000 5.022761 136.6763 492 0.0000 5.028228 136.8251 493 0.0000 5.047737 137.3559 494 0.0000 5.055133 137.5572 495 0.0000 5.067195 137.8854 496 0.0000 5.076987 138.1518 497 0.0000 5.092650 138.5781 498 0.0000 5.104344 138.8963 499 0.0000 5.107623 138.9855 500 0.0000 5.119084 139.2974 501 0.0000 5.139250 139.8461 502 0.0000 5.198729 141.4646 503 0.0000 5.219950 142.0421 504 0.0000 5.256895 143.0474 505 0.0000 5.435185 147.8989 506 0.0000 5.471133 148.8771 507 0.0000 6.192342 168.5022 508 0.0000 6.379974 173.6079 509 0.0000 6.429468 174.9547 510 0.0000 6.540209 177.9681 511 0.0000 6.768513 184.1806 512 0.0000 6.985772 190.0925 513 0.0000 8.301898 225.9061 514 0.0000 8.303568 225.9516 515 0.0000 8.305307 225.9989 516 0.0000 8.307859 226.0683 517 0.0000 8.324142 226.5114 518 0.0000 8.333252 226.7593 519 0.0000 8.335788 226.8283 520 0.0000 8.337157 226.8656 521 0.0000 8.405935 228.7371 522 0.0000 8.906632 242.3618 523 0.0000 8.980069 244.3601 524 0.0000 9.017649 245.3827 525 0.0000 9.026882 245.6339 526 0.0000 9.042635 246.0626 527 0.0000 9.063697 246.6357 528 0.0000 9.123573 248.2650 529 0.0000 9.137227 248.6366 530 0.0000 9.205175 250.4856 531 0.0000 9.442203 256.9354 532 0.0000 19.069748 518.9142 533 0.0000 32.061594 872.4403 534 0.0000 32.143509 874.6693 535 0.0000 32.210149 876.4827 536 0.0000 32.245817 877.4533 537 0.0000 43.977229 1196.6812 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.451690 -6951.1939 1 1.0000 -88.400925 -2405.5115 2 1.0000 -29.860414 -812.5432 3 1.0000 -25.779892 -701.5065 4 1.0000 -25.779390 -701.4929 5 1.0000 -25.775782 -701.3947 6 1.0000 -18.896483 -514.1994 7 1.0000 -14.208081 -386.6215 8 1.0000 -14.204556 -386.5256 9 1.0000 -14.203927 -386.5085 10 1.0000 -14.202621 -386.4730 11 1.0000 -10.082137 -274.3489 12 1.0000 -10.081973 -274.3444 13 1.0000 -10.081463 -274.3306 14 1.0000 -10.080939 -274.3163 15 1.0000 -10.078684 -274.2549 16 1.0000 -10.078381 -274.2467 17 1.0000 -10.077831 -274.2317 18 1.0000 -10.075197 -274.1600 19 1.0000 -10.072029 -274.0738 20 1.0000 -10.069427 -274.0030 21 1.0000 -10.067031 -273.9378 22 1.0000 -10.065944 -273.9083 23 1.0000 -10.065074 -273.8846 24 1.0000 -10.052563 -273.5441 25 1.0000 -10.049013 -273.4475 26 1.0000 -7.799931 -212.2469 27 1.0000 -5.789896 -157.5511 28 1.0000 -5.784029 -157.3914 29 1.0000 -5.783331 -157.3724 30 1.0000 -3.345222 -91.0281 31 1.0000 -2.132245 -58.0213 32 1.0000 -2.131665 -58.0056 33 1.0000 -2.126821 -57.8737 34 1.0000 -0.938044 -25.5255 35 1.0000 -0.929832 -25.3020 36 1.0000 -0.918636 -24.9973 37 1.0000 -0.911990 -24.8165 38 1.0000 -0.896298 -24.3895 39 1.0000 -0.773227 -21.0406 40 1.0000 -0.762781 -20.7563 41 1.0000 -0.751474 -20.4486 42 1.0000 -0.736684 -20.0462 43 1.0000 -0.715002 -19.4562 44 1.0000 -0.683915 -18.6103 45 1.0000 -0.679489 -18.4898 46 1.0000 -0.663336 -18.0503 47 1.0000 -0.645942 -17.5770 48 1.0000 -0.643490 -17.5103 49 1.0000 -0.604579 -16.4514 50 1.0000 -0.591380 -16.0923 51 1.0000 -0.577755 -15.7215 52 1.0000 -0.559607 -15.2277 53 1.0000 -0.550628 -14.9834 54 1.0000 -0.538671 -14.6580 55 1.0000 -0.503985 -13.7141 56 1.0000 -0.497810 -13.5461 57 1.0000 -0.491484 -13.3740 58 1.0000 -0.487891 -13.2762 59 1.0000 -0.483980 -13.1698 60 1.0000 -0.479980 -13.0609 61 1.0000 -0.471167 -12.8211 62 1.0000 -0.458689 -12.4816 63 1.0000 -0.453761 -12.3475 64 1.0000 -0.449892 -12.2422 65 1.0000 -0.435157 -11.8412 66 1.0000 -0.430002 -11.7009 67 1.0000 -0.424663 -11.5557 68 1.0000 -0.421966 -11.4823 69 1.0000 -0.414301 -11.2737 70 1.0000 -0.410976 -11.1832 71 1.0000 -0.404475 -11.0063 72 1.0000 -0.400861 -10.9080 73 1.0000 -0.389311 -10.5937 74 1.0000 -0.383995 -10.4490 75 1.0000 -0.379638 -10.3305 76 1.0000 -0.373943 -10.1755 77 1.0000 -0.367198 -9.9920 78 1.0000 -0.363713 -9.8971 79 1.0000 -0.360992 -9.8231 80 1.0000 -0.356788 -9.7087 81 1.0000 -0.353858 -9.6290 82 1.0000 -0.349284 -9.5045 83 1.0000 -0.346902 -9.4397 84 1.0000 -0.337156 -9.1745 85 1.0000 -0.330631 -8.9969 86 1.0000 -0.327866 -8.9217 87 1.0000 -0.325162 -8.8481 88 1.0000 -0.321248 -8.7416 89 1.0000 -0.316945 -8.6245 90 1.0000 -0.297252 -8.0886 91 1.0000 -0.282724 -7.6933 92 1.0000 -0.276752 -7.5308 93 1.0000 -0.267027 -7.2662 94 1.0000 -0.263081 -7.1588 95 1.0000 -0.251252 -6.8369 96 1.0000 -0.240542 -6.5455 97 1.0000 -0.210174 -5.7191 98 0.0000 -0.126993 -3.4557 99 0.0000 -0.118714 -3.2304 100 0.0000 -0.117220 -3.1897 101 0.0000 -0.084693 -2.3046 102 0.0000 -0.057110 -1.5540 103 0.0000 0.028037 0.7629 104 0.0000 0.035687 0.9711 105 0.0000 0.041912 1.1405 106 0.0000 0.046884 1.2758 107 0.0000 0.053503 1.4559 108 0.0000 0.062603 1.7035 109 0.0000 0.067723 1.8428 110 0.0000 0.069298 1.8857 111 0.0000 0.074140 2.0175 112 0.0000 0.081933 2.2295 113 0.0000 0.087774 2.3885 114 0.0000 0.088639 2.4120 115 0.0000 0.089664 2.4399 116 0.0000 0.093492 2.5441 117 0.0000 0.096935 2.6377 118 0.0000 0.102698 2.7946 119 0.0000 0.106875 2.9082 120 0.0000 0.111669 3.0387 121 0.0000 0.118133 3.2146 122 0.0000 0.119249 3.2449 123 0.0000 0.122146 3.3238 124 0.0000 0.124252 3.3811 125 0.0000 0.125313 3.4100 126 0.0000 0.131111 3.5677 127 0.0000 0.134707 3.6656 128 0.0000 0.137741 3.7481 129 0.0000 0.140259 3.8166 130 0.0000 0.142008 3.8642 131 0.0000 0.146514 3.9868 132 0.0000 0.148597 4.0435 133 0.0000 0.154237 4.1970 134 0.0000 0.157304 4.2805 135 0.0000 0.159131 4.3302 136 0.0000 0.164046 4.4639 137 0.0000 0.174237 4.7412 138 0.0000 0.178397 4.8544 139 0.0000 0.184155 5.0111 140 0.0000 0.185609 5.0507 141 0.0000 0.189665 5.1610 142 0.0000 0.191115 5.2005 143 0.0000 0.192984 5.2514 144 0.0000 0.198692 5.4067 145 0.0000 0.206521 5.6197 146 0.0000 0.210135 5.7181 147 0.0000 0.216757 5.8982 148 0.0000 0.220114 5.9896 149 0.0000 0.224558 6.1105 150 0.0000 0.226500 6.1634 151 0.0000 0.232535 6.3276 152 0.0000 0.235456 6.4071 153 0.0000 0.239108 6.5065 154 0.0000 0.248664 6.7665 155 0.0000 0.252633 6.8745 156 0.0000 0.254832 6.9343 157 0.0000 0.263839 7.1794 158 0.0000 0.273180 7.4336 159 0.0000 0.280165 7.6237 160 0.0000 0.293829 7.9955 161 0.0000 0.298698 8.1280 162 0.0000 0.302849 8.2409 163 0.0000 0.313412 8.5284 164 0.0000 0.327166 8.9026 165 0.0000 0.343305 9.3418 166 0.0000 0.347701 9.4614 167 0.0000 0.353463 9.6182 168 0.0000 0.370937 10.0937 169 0.0000 0.392841 10.6898 170 0.0000 0.394476 10.7342 171 0.0000 0.403303 10.9744 172 0.0000 0.408366 11.1122 173 0.0000 0.414957 11.2916 174 0.0000 0.418383 11.3848 175 0.0000 0.420704 11.4480 176 0.0000 0.434692 11.8286 177 0.0000 0.446622 12.1532 178 0.0000 0.447651 12.1812 179 0.0000 0.451684 12.2910 180 0.0000 0.457169 12.4402 181 0.0000 0.467670 12.7259 182 0.0000 0.470342 12.7987 183 0.0000 0.477441 12.9918 184 0.0000 0.483319 13.1518 185 0.0000 0.489061 13.3080 186 0.0000 0.491663 13.3788 187 0.0000 0.501756 13.6535 188 0.0000 0.514853 14.0099 189 0.0000 0.516984 14.0678 190 0.0000 0.528974 14.3941 191 0.0000 0.531282 14.4569 192 0.0000 0.539370 14.6770 193 0.0000 0.543069 14.7777 194 0.0000 0.545329 14.8392 195 0.0000 0.552938 15.0462 196 0.0000 0.564129 15.3507 197 0.0000 0.564800 15.3690 198 0.0000 0.569289 15.4911 199 0.0000 0.572161 15.5693 200 0.0000 0.578221 15.7342 201 0.0000 0.583458 15.8767 202 0.0000 0.591340 16.0912 203 0.0000 0.595950 16.2166 204 0.0000 0.600125 16.3302 205 0.0000 0.605916 16.4878 206 0.0000 0.606407 16.5012 207 0.0000 0.614559 16.7230 208 0.0000 0.620892 16.8953 209 0.0000 0.622560 16.9407 210 0.0000 0.628357 17.0985 211 0.0000 0.629825 17.1384 212 0.0000 0.639228 17.3943 213 0.0000 0.641454 17.4548 214 0.0000 0.646851 17.6017 215 0.0000 0.649646 17.6778 216 0.0000 0.649940 17.6858 217 0.0000 0.654013 17.7966 218 0.0000 0.657126 17.8813 219 0.0000 0.657934 17.9033 220 0.0000 0.660615 17.9763 221 0.0000 0.666681 18.1413 222 0.0000 0.669616 18.2212 223 0.0000 0.673614 18.3300 224 0.0000 0.674453 18.3528 225 0.0000 0.679679 18.4950 226 0.0000 0.686120 18.6703 227 0.0000 0.689566 18.7640 228 0.0000 0.692340 18.8395 229 0.0000 0.694185 18.8897 230 0.0000 0.697005 18.9665 231 0.0000 0.700644 19.0655 232 0.0000 0.705788 19.2055 233 0.0000 0.713928 19.4270 234 0.0000 0.714227 19.4351 235 0.0000 0.717493 19.5240 236 0.0000 0.718002 19.5378 237 0.0000 0.721681 19.6379 238 0.0000 0.729500 19.8507 239 0.0000 0.730830 19.8869 240 0.0000 0.735201 20.0058 241 0.0000 0.743745 20.2383 242 0.0000 0.750083 20.4108 243 0.0000 0.752360 20.4727 244 0.0000 0.754276 20.5249 245 0.0000 0.761138 20.7116 246 0.0000 0.770222 20.9588 247 0.0000 0.773910 21.0592 248 0.0000 0.775915 21.1137 249 0.0000 0.783436 21.3184 250 0.0000 0.789627 21.4868 251 0.0000 0.792106 21.5543 252 0.0000 0.795795 21.6547 253 0.0000 0.803382 21.8611 254 0.0000 0.816772 22.2255 255 0.0000 0.824777 22.4433 256 0.0000 0.832565 22.6553 257 0.0000 0.845863 23.0171 258 0.0000 0.858178 23.3522 259 0.0000 0.870575 23.6895 260 0.0000 0.880258 23.9530 261 0.0000 0.892921 24.2976 262 0.0000 0.900598 24.5065 263 0.0000 0.915642 24.9159 264 0.0000 0.924551 25.1583 265 0.0000 0.931769 25.3547 266 0.0000 0.942120 25.6364 267 0.0000 0.958255 26.0754 268 0.0000 0.966482 26.2993 269 0.0000 0.974247 26.5106 270 0.0000 0.983001 26.7488 271 0.0000 1.003277 27.3005 272 0.0000 1.009526 27.4706 273 0.0000 1.027969 27.9725 274 0.0000 1.032677 28.1006 275 0.0000 1.044362 28.4185 276 0.0000 1.058642 28.8071 277 0.0000 1.067794 29.0562 278 0.0000 1.072043 29.1718 279 0.0000 1.090717 29.6799 280 0.0000 1.099853 29.9285 281 0.0000 1.110314 30.2132 282 0.0000 1.117424 30.4067 283 0.0000 1.128147 30.6984 284 0.0000 1.144726 31.1496 285 0.0000 1.157910 31.5083 286 0.0000 1.179008 32.0824 287 0.0000 1.186213 32.2785 288 0.0000 1.205291 32.7976 289 0.0000 1.211055 32.9545 290 0.0000 1.215696 33.0808 291 0.0000 1.232451 33.5367 292 0.0000 1.235408 33.6172 293 0.0000 1.247503 33.9463 294 0.0000 1.262900 34.3652 295 0.0000 1.282485 34.8982 296 0.0000 1.290828 35.1252 297 0.0000 1.300098 35.3775 298 0.0000 1.314621 35.7726 299 0.0000 1.343271 36.5523 300 0.0000 1.361121 37.0380 301 0.0000 1.377133 37.4737 302 0.0000 1.392820 37.9006 303 0.0000 1.409746 38.3612 304 0.0000 1.431614 38.9562 305 0.0000 1.446132 39.3513 306 0.0000 1.471901 40.0525 307 0.0000 1.496629 40.7254 308 0.0000 1.506259 40.9874 309 0.0000 1.517608 41.2962 310 0.0000 1.525005 41.4975 311 0.0000 1.558410 42.4065 312 0.0000 1.571426 42.7607 313 0.0000 1.578143 42.9435 314 0.0000 1.585387 43.1406 315 0.0000 1.598890 43.5080 316 0.0000 1.602805 43.6145 317 0.0000 1.611762 43.8583 318 0.0000 1.627049 44.2743 319 0.0000 1.631305 44.3901 320 0.0000 1.635697 44.5096 321 0.0000 1.646870 44.8136 322 0.0000 1.656886 45.0862 323 0.0000 1.669199 45.4212 324 0.0000 1.676421 45.6177 325 0.0000 1.688877 45.9567 326 0.0000 1.695787 46.1447 327 0.0000 1.700765 46.2802 328 0.0000 1.705949 46.4212 329 0.0000 1.715209 46.6732 330 0.0000 1.721562 46.8461 331 0.0000 1.735973 47.2382 332 0.0000 1.758875 47.8614 333 0.0000 1.762169 47.9511 334 0.0000 1.779873 48.4328 335 0.0000 1.788208 48.6596 336 0.0000 1.797123 48.9022 337 0.0000 1.800185 48.9855 338 0.0000 1.812681 49.3256 339 0.0000 1.834626 49.9227 340 0.0000 1.841503 50.1098 341 0.0000 1.851674 50.3866 342 0.0000 1.854670 50.4681 343 0.0000 1.871933 50.9379 344 0.0000 1.872597 50.9559 345 0.0000 1.878767 51.1239 346 0.0000 1.886220 51.3267 347 0.0000 1.896182 51.5977 348 0.0000 1.908036 51.9203 349 0.0000 1.929790 52.5123 350 0.0000 1.932980 52.5990 351 0.0000 1.939792 52.7844 352 0.0000 1.958253 53.2868 353 0.0000 1.961882 53.3855 354 0.0000 1.973084 53.6903 355 0.0000 1.982638 53.9503 356 0.0000 1.986950 54.0677 357 0.0000 2.003432 54.5161 358 0.0000 2.011118 54.7253 359 0.0000 2.021533 55.0087 360 0.0000 2.032634 55.3108 361 0.0000 2.040065 55.5130 362 0.0000 2.040595 55.5274 363 0.0000 2.048292 55.7369 364 0.0000 2.058596 56.0172 365 0.0000 2.064941 56.1899 366 0.0000 2.071619 56.3716 367 0.0000 2.090911 56.8966 368 0.0000 2.095062 57.0095 369 0.0000 2.101717 57.1906 370 0.0000 2.116014 57.5797 371 0.0000 2.124985 57.8238 372 0.0000 2.129069 57.9349 373 0.0000 2.135985 58.1231 374 0.0000 2.141184 58.2646 375 0.0000 2.145154 58.3726 376 0.0000 2.162159 58.8353 377 0.0000 2.169014 59.0219 378 0.0000 2.178446 59.2785 379 0.0000 2.186381 59.4945 380 0.0000 2.191215 59.6260 381 0.0000 2.201224 59.8984 382 0.0000 2.208413 60.0940 383 0.0000 2.213916 60.2437 384 0.0000 2.223261 60.4980 385 0.0000 2.229594 60.6703 386 0.0000 2.242350 61.0174 387 0.0000 2.258850 61.4664 388 0.0000 2.268082 61.7176 389 0.0000 2.273254 61.8584 390 0.0000 2.283370 62.1337 391 0.0000 2.288611 62.2763 392 0.0000 2.300782 62.6075 393 0.0000 2.302723 62.6603 394 0.0000 2.315671 63.0126 395 0.0000 2.319199 63.1086 396 0.0000 2.333719 63.5037 397 0.0000 2.347079 63.8673 398 0.0000 2.351621 63.9909 399 0.0000 2.369237 64.4702 400 0.0000 2.376345 64.6636 401 0.0000 2.388495 64.9943 402 0.0000 2.403810 65.4110 403 0.0000 2.417630 65.7870 404 0.0000 2.423799 65.9549 405 0.0000 2.432967 66.2044 406 0.0000 2.446938 66.5846 407 0.0000 2.452066 66.7241 408 0.0000 2.467521 67.1446 409 0.0000 2.481921 67.5365 410 0.0000 2.501024 68.0563 411 0.0000 2.507509 68.2328 412 0.0000 2.528844 68.8133 413 0.0000 2.571112 69.9635 414 0.0000 2.595340 70.6228 415 0.0000 2.607616 70.9568 416 0.0000 2.609821 71.0168 417 0.0000 2.620916 71.3188 418 0.0000 2.634745 71.6951 419 0.0000 2.644916 71.9718 420 0.0000 2.655985 72.2730 421 0.0000 2.672824 72.7312 422 0.0000 2.690380 73.2090 423 0.0000 2.700029 73.4715 424 0.0000 2.720794 74.0366 425 0.0000 2.733577 74.3844 426 0.0000 2.763899 75.2095 427 0.0000 2.788758 75.8860 428 0.0000 2.824962 76.8711 429 0.0000 2.846791 77.4651 430 0.0000 2.884493 78.4910 431 0.0000 2.895386 78.7875 432 0.0000 2.921548 79.4994 433 0.0000 2.926165 79.6250 434 0.0000 2.953209 80.3609 435 0.0000 2.970796 80.8395 436 0.0000 2.997730 81.5724 437 0.0000 3.004984 81.7698 438 0.0000 3.032880 82.5288 439 0.0000 3.053763 83.0971 440 0.0000 3.075505 83.6887 441 0.0000 3.116556 84.8058 442 0.0000 3.192966 86.8850 443 0.0000 3.246510 88.3420 444 0.0000 3.275235 89.1237 445 0.0000 3.619300 98.4861 446 0.0000 3.692744 100.4847 447 0.0000 3.741119 101.8010 448 0.0000 3.767366 102.5152 449 0.0000 3.820980 103.9741 450 0.0000 3.860291 105.0439 451 0.0000 3.890143 105.8562 452 0.0000 3.964038 107.8670 453 0.0000 4.024139 109.5024 454 0.0000 4.053797 110.3094 455 0.0000 4.083806 111.1260 456 0.0000 4.096897 111.4822 457 0.0000 4.120629 112.1280 458 0.0000 4.138705 112.6199 459 0.0000 4.150282 112.9349 460 0.0000 4.180883 113.7676 461 0.0000 4.183735 113.8452 462 0.0000 4.207732 114.4982 463 0.0000 4.210396 114.5707 464 0.0000 4.213661 114.6595 465 0.0000 4.219641 114.8223 466 0.0000 4.224025 114.9416 467 0.0000 4.241636 115.4208 468 0.0000 4.255066 115.7862 469 0.0000 4.264023 116.0300 470 0.0000 4.268546 116.1530 471 0.0000 4.277415 116.3944 472 0.0000 4.281787 116.5133 473 0.0000 4.295439 116.8848 474 0.0000 4.298196 116.9599 475 0.0000 4.331742 117.8727 476 0.0000 4.339764 118.0910 477 0.0000 4.612670 125.5171 478 0.0000 4.622488 125.7843 479 0.0000 4.662670 126.8777 480 0.0000 4.693533 127.7175 481 0.0000 4.714161 128.2789 482 0.0000 4.737230 128.9066 483 0.0000 4.743902 129.0881 484 0.0000 4.757939 129.4701 485 0.0000 4.788048 130.2894 486 0.0000 4.804181 130.7284 487 0.0000 4.824207 131.2734 488 0.0000 4.887865 133.0056 489 0.0000 4.975148 135.3807 490 0.0000 4.997120 135.9785 491 0.0000 5.029778 136.8672 492 0.0000 5.035482 137.0224 493 0.0000 5.053831 137.5217 494 0.0000 5.062636 137.7613 495 0.0000 5.074936 138.0960 496 0.0000 5.087560 138.4396 497 0.0000 5.102108 138.8354 498 0.0000 5.115491 139.1996 499 0.0000 5.116262 139.2206 500 0.0000 5.126796 139.5072 501 0.0000 5.154388 140.2580 502 0.0000 5.212890 141.8500 503 0.0000 5.239481 142.5735 504 0.0000 5.273349 143.4951 505 0.0000 5.447003 148.2205 506 0.0000 5.482321 149.1815 507 0.0000 6.206415 168.8851 508 0.0000 6.403858 174.2578 509 0.0000 6.452052 175.5693 510 0.0000 6.563230 178.5946 511 0.0000 6.794849 184.8972 512 0.0000 6.998663 190.4433 513 0.0000 8.456943 230.1251 514 0.0000 8.458359 230.1637 515 0.0000 8.460055 230.2098 516 0.0000 8.462608 230.2793 517 0.0000 8.476493 230.6571 518 0.0000 8.478562 230.7134 519 0.0000 8.480416 230.7638 520 0.0000 8.484963 230.8876 521 0.0000 8.544425 232.5056 522 0.0000 8.914120 242.5655 523 0.0000 9.057436 246.4654 524 0.0000 9.138066 248.6594 525 0.0000 9.182776 249.8760 526 0.0000 9.220746 250.9092 527 0.0000 9.236642 251.3418 528 0.0000 9.274626 252.3754 529 0.0000 9.320279 253.6177 530 0.0000 9.365770 254.8555 531 0.0000 9.593657 261.0567 532 0.0000 19.072047 518.9768 533 0.0000 32.064559 872.5210 534 0.0000 32.146740 874.7573 535 0.0000 32.213381 876.5707 536 0.0000 32.248696 877.5316 537 0.0000 43.986622 1196.9368 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.842945 4.036614 1 O : -0.666019 0.266146 2 H : 0.311525 0.005345 3 N : -0.855304 0.081693 4 N : -0.907993 0.076744 5 N : -0.839241 0.067277 6 N : -0.794380 0.074178 7 S : -0.575222 0.304602 8 C : 0.160571 0.002154 9 C : 0.090545 0.002297 10 C : 0.125795 0.001091 11 C : -0.242938 0.001599 12 C : 0.126796 -0.000210 13 C : 0.081263 0.002589 14 C : 0.146124 0.001939 15 C : 0.048399 -0.000989 16 C : -0.171310 0.004315 17 C : 0.078115 -0.000712 18 C : -0.035906 0.001230 19 C : -0.058261 -0.000338 20 C : -0.098240 0.000621 21 C : 0.088152 0.005120 22 C : -0.098569 -0.001350 23 H : 0.102777 0.003364 24 H : 0.126601 0.000443 25 H : 0.122360 0.000138 26 H : 0.116336 0.003216 27 H : 0.101432 0.005717 28 H : 0.138815 0.000155 29 H : 0.128986 -0.000306 30 H : 0.133309 0.000060 31 H : 0.141738 -0.000009 32 H : 0.093090 0.005796 33 H : 0.116602 0.003335 34 H : 0.124533 0.000323 35 H : 0.107266 0.003896 36 H : 0.128399 0.000067 37 H : 0.116398 0.006597 38 H : 0.122754 -0.000190 39 H : 0.138236 -0.000233 40 H : 0.131989 -0.000587 41 H : 0.122598 -0.000215 42 H : 0.109052 0.006255 43 H : 0.120076 0.005160 44 H : 0.160029 0.000393 45 H : 0.154985 0.000360 46 H : 0.129986 0.005224 47 H : 0.145026 0.000611 48 H : 0.163039 0.000357 49 H : 0.125470 0.005706 50 H : 0.159295 0.000323 51 H : 0.150699 0.000519 52 H : 0.109882 0.003777 53 H : 0.124819 0.000418 54 H : 0.134964 0.001355 55 H : 0.141611 0.006018 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.617528 s : 6.617528 pz : 4.137738 p : 12.350102 px : 4.092621 py : 4.119743 dz2 : 1.411679 d : 6.181885 dxz : 1.182034 dyz : 1.257863 dx2y2 : 1.315083 dxy : 1.015227 f0 : 0.002487 f : 0.007501 f+1 : 0.001530 f-1 : 0.001474 f+2 : 0.000178 f-2 : 0.000069 f+3 : 0.001004 f-3 : 0.000758 g0 : 0.000013 g : 0.000039 g+1 : 0.000007 g-1 : 0.000006 g+2 : 0.000004 g-2 : 0.000001 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000005 g-4 : 0.000002 1 O s : 3.780447 s : 3.780447 pz : 1.570124 p : 4.870073 px : 1.687851 py : 1.612098 dz2 : 0.002488 d : 0.014393 dxz : 0.002386 dyz : 0.003707 dx2y2 : 0.001909 dxy : 0.003902 f0 : 0.000235 f : 0.001107 f+1 : 0.000109 f-1 : 0.000135 f+2 : 0.000080 f-2 : 0.000337 f+3 : 0.000161 f-3 : 0.000051 2 H s : 0.636373 s : 0.636373 pz : 0.017519 p : 0.052102 px : 0.016823 py : 0.017760 3 N s : 3.604049 s : 3.604049 pz : 1.330672 p : 4.163209 px : 1.604802 py : 1.227735 dz2 : 0.017185 d : 0.084936 dxz : 0.016653 dyz : 0.022120 dx2y2 : 0.012529 dxy : 0.016448 f0 : 0.000346 f : 0.003111 f+1 : 0.000318 f-1 : 0.000762 f+2 : 0.000519 f-2 : 0.000415 f+3 : 0.000303 f-3 : 0.000448 4 N s : 3.612093 s : 3.612093 pz : 1.349561 p : 4.205255 px : 1.239324 py : 1.616369 dz2 : 0.018476 d : 0.087455 dxz : 0.021935 dyz : 0.016851 dx2y2 : 0.014269 dxy : 0.015925 f0 : 0.000328 f : 0.003190 f+1 : 0.000747 f-1 : 0.000368 f+2 : 0.000504 f-2 : 0.000452 f+3 : 0.000396 f-3 : 0.000395 5 N s : 3.562900 s : 3.562900 pz : 1.302438 p : 4.185488 px : 1.612828 py : 1.270222 dz2 : 0.021683 d : 0.087794 dxz : 0.016507 dyz : 0.020146 dx2y2 : 0.013703 dxy : 0.015755 f0 : 0.000723 f : 0.003058 f+1 : 0.000288 f-1 : 0.000327 f+2 : 0.000608 f-2 : 0.000344 f+3 : 0.000353 f-3 : 0.000415 6 N s : 3.560814 s : 3.560814 pz : 1.289492 p : 4.144264 px : 1.259111 py : 1.595660 dz2 : 0.020464 d : 0.086187 dxz : 0.019124 dyz : 0.017296 dx2y2 : 0.015804 dxy : 0.013499 f0 : 0.000649 f : 0.003117 f+1 : 0.000296 f-1 : 0.000366 f+2 : 0.000660 f-2 : 0.000367 f+3 : 0.000375 f-3 : 0.000403 7 S s : 5.901548 s : 5.901548 pz : 3.696800 p : 10.564078 px : 3.177291 py : 3.689987 dz2 : 0.021612 d : 0.100538 dxz : 0.020983 dyz : 0.007536 dx2y2 : 0.027043 dxy : 0.023364 f0 : 0.001260 f : 0.009058 f+1 : 0.001179 f-1 : 0.000695 f+2 : 0.001166 f-2 : 0.000407 f+3 : 0.002308 f-3 : 0.002043 8 C s : 2.915961 s : 2.915961 pz : 1.052918 p : 2.873025 px : 0.844022 py : 0.976085 dz2 : 0.011039 d : 0.050443 dxz : 0.011315 dyz : 0.005356 dx2y2 : 0.010543 dxy : 0.012190 9 C s : 2.887768 s : 2.887768 pz : 1.030552 p : 2.972477 px : 1.080739 py : 0.861185 dz2 : 0.008248 d : 0.049210 dxz : 0.008615 dyz : 0.008858 dx2y2 : 0.013257 dxy : 0.010233 10 C s : 2.932901 s : 2.932901 pz : 0.965022 p : 2.891147 px : 0.957958 py : 0.968167 dz2 : 0.009965 d : 0.050157 dxz : 0.006072 dyz : 0.015332 dx2y2 : 0.012802 dxy : 0.005985 11 C s : 3.035997 s : 3.035997 pz : 1.053479 p : 3.169708 px : 1.051224 py : 1.065005 dz2 : 0.005492 d : 0.037232 dxz : 0.006928 dyz : 0.007922 dx2y2 : 0.007967 dxy : 0.008923 12 C s : 2.934900 s : 2.934900 pz : 0.974320 p : 2.888080 px : 0.962841 py : 0.950919 dz2 : 0.009515 d : 0.050224 dxz : 0.013726 dyz : 0.008458 dx2y2 : 0.012911 dxy : 0.005614 13 C s : 2.887403 s : 2.887403 pz : 1.034461 p : 2.982106 px : 0.857825 py : 1.089820 dz2 : 0.007408 d : 0.049228 dxz : 0.008906 dyz : 0.009607 dx2y2 : 0.012809 dxy : 0.010498 14 C s : 2.910892 s : 2.910892 pz : 1.055615 p : 2.892850 px : 0.977718 py : 0.859518 dz2 : 0.011299 d : 0.050133 dxz : 0.004352 dyz : 0.011606 dx2y2 : 0.013020 dxy : 0.009857 15 C s : 2.990321 s : 2.990321 pz : 0.994740 p : 2.910739 px : 1.018877 py : 0.897122 dz2 : 0.011886 d : 0.050540 dxz : 0.003889 dyz : 0.010981 dx2y2 : 0.015700 dxy : 0.008084 16 C s : 2.984158 s : 2.984158 pz : 1.067197 p : 3.150304 px : 1.036024 py : 1.047083 dz2 : 0.009346 d : 0.036847 dxz : 0.005094 dyz : 0.005427 dx2y2 : 0.006927 dxy : 0.010053 17 C s : 2.955901 s : 2.955901 pz : 0.996308 p : 2.915580 px : 0.914049 py : 1.005223 dz2 : 0.011683 d : 0.050403 dxz : 0.010255 dyz : 0.004889 dx2y2 : 0.015363 dxy : 0.008213 18 C s : 2.975254 s : 2.975254 pz : 0.917447 p : 3.017084 px : 1.094981 py : 1.004656 dz2 : 0.009396 d : 0.043568 dxz : 0.010226 dyz : 0.010588 dx2y2 : 0.008401 dxy : 0.004958 19 C s : 2.996603 s : 2.996603 pz : 0.922373 p : 3.018031 px : 1.021165 py : 1.074493 dz2 : 0.011420 d : 0.043626 dxz : 0.008056 dyz : 0.009330 dx2y2 : 0.011630 dxy : 0.003190 20 C s : 3.030264 s : 3.030264 pz : 0.941217 p : 3.024071 px : 1.090092 py : 0.992762 dz2 : 0.011028 d : 0.043905 dxz : 0.007639 dyz : 0.009819 dx2y2 : 0.012690 dxy : 0.002729 21 C s : 2.916299 s : 2.916299 pz : 0.864048 p : 2.944742 px : 1.017836 py : 1.062858 dz2 : 0.016301 d : 0.050807 dxz : 0.012120 dyz : 0.006582 dx2y2 : 0.009444 dxy : 0.006360 22 C s : 3.004021 s : 3.004021 pz : 1.055830 p : 3.055004 px : 0.927445 py : 1.071729 dz2 : 0.007908 d : 0.039544 dxz : 0.010368 dyz : 0.003754 dx2y2 : 0.011635 dxy : 0.005878 23 H s : 0.897223 s : 0.897223 24 H s : 0.873399 s : 0.873399 25 H s : 0.877640 s : 0.877640 26 H s : 0.883664 s : 0.883664 27 H s : 0.898568 s : 0.898568 28 H s : 0.861185 s : 0.861185 29 H s : 0.871014 s : 0.871014 30 H s : 0.866691 s : 0.866691 31 H s : 0.858262 s : 0.858262 32 H s : 0.906910 s : 0.906910 33 H s : 0.883398 s : 0.883398 34 H s : 0.875467 s : 0.875467 35 H s : 0.892734 s : 0.892734 36 H s : 0.871601 s : 0.871601 37 H s : 0.883602 s : 0.883602 38 H s : 0.877246 s : 0.877246 39 H s : 0.861764 s : 0.861764 40 H s : 0.868011 s : 0.868011 41 H s : 0.877402 s : 0.877402 42 H s : 0.890948 s : 0.890948 43 H s : 0.879924 s : 0.879924 44 H s : 0.839971 s : 0.839971 45 H s : 0.845015 s : 0.845015 46 H s : 0.870014 s : 0.870014 47 H s : 0.854974 s : 0.854974 48 H s : 0.836961 s : 0.836961 49 H s : 0.874530 s : 0.874530 50 H s : 0.840705 s : 0.840705 51 H s : 0.849301 s : 0.849301 52 H s : 0.890118 s : 0.890118 53 H s : 0.875181 s : 0.875181 54 H s : 0.865036 s : 0.865036 55 H s : 0.858389 s : 0.858389 SPIN 0 Fes : 0.064004 s : 0.064004 pz : 0.000848 p : 0.008996 px : 0.006434 py : 0.001715 dz2 : 0.672016 d : 3.963509 dxz : 0.823488 dyz : 0.781450 dx2y2 : 0.720116 dxy : 0.966439 f0 : 0.000013 f : 0.000099 f+1 : 0.000067 f-1 : 0.000026 f+2 : 0.000014 f-2 : 0.000003 f+3 : -0.000019 f-3 : -0.000005 g0 : 0.000002 g : 0.000005 g+1 : 0.000002 g-1 : 0.000002 g+2 : -0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.008878 s : 0.008878 pz : 0.089706 p : 0.255879 px : 0.104523 py : 0.061650 dz2 : 0.000652 d : 0.001369 dxz : 0.000223 dyz : 0.000336 dx2y2 : 0.000089 dxy : 0.000070 f0 : 0.000020 f : 0.000020 f+1 : 0.000008 f-1 : 0.000020 f+2 : -0.000002 f-2 : -0.000014 f+3 : -0.000010 f-3 : -0.000002 2 H s : 0.003443 s : 0.003443 pz : 0.000705 p : 0.001902 px : 0.000799 py : 0.000398 3 N s : 0.005222 s : 0.005222 pz : 0.002692 p : 0.075466 px : 0.067376 py : 0.005397 dz2 : 0.000106 d : 0.000983 dxz : -0.000100 dyz : 0.000005 dx2y2 : 0.000645 dxy : 0.000327 f0 : 0.000006 f : 0.000023 f+1 : 0.000000 f-1 : 0.000001 f+2 : -0.000012 f-2 : 0.000003 f+3 : 0.000023 f-3 : 0.000003 4 N s : 0.005153 s : 0.005153 pz : 0.004962 p : 0.070871 px : 0.009483 py : 0.056426 dz2 : 0.000050 d : 0.000706 dxz : 0.000010 dyz : -0.000030 dx2y2 : 0.000376 dxy : 0.000299 f0 : 0.000006 f : 0.000015 f+1 : 0.000001 f-1 : -0.000003 f+2 : -0.000007 f-2 : -0.000002 f+3 : 0.000006 f-3 : 0.000013 5 N s : 0.003874 s : 0.003874 pz : 0.004435 p : 0.062265 px : 0.054261 py : 0.003569 dz2 : 0.000093 d : 0.001100 dxz : 0.000284 dyz : 0.000009 dx2y2 : 0.000381 dxy : 0.000333 f0 : 0.000002 f : 0.000038 f+1 : 0.000009 f-1 : -0.000004 f+2 : 0.000003 f-2 : 0.000001 f+3 : 0.000023 f-3 : 0.000005 6 N s : 0.006503 s : 0.006503 pz : 0.005786 p : 0.067007 px : 0.006377 py : 0.054844 dz2 : 0.000067 d : 0.000658 dxz : 0.000007 dyz : -0.000027 dx2y2 : 0.000338 dxy : 0.000272 f0 : 0.000002 f : 0.000011 f+1 : -0.000003 f-1 : -0.000005 f+2 : -0.000001 f-2 : -0.000002 f+3 : -0.000004 f-3 : 0.000024 7 S s : 0.011134 s : 0.011134 pz : 0.121380 p : 0.291622 px : 0.023795 py : 0.146447 dz2 : -0.000290 d : 0.001628 dxz : 0.001131 dyz : -0.000395 dx2y2 : 0.000697 dxy : 0.000484 f0 : 0.000177 f : 0.000217 f+1 : 0.000143 f-1 : 0.000020 f+2 : 0.000013 f-2 : 0.000013 f+3 : -0.000057 f-3 : -0.000091 8 C s : 0.000538 s : 0.000538 pz : 0.000735 p : 0.001214 px : 0.000209 py : 0.000270 dz2 : -0.000011 d : 0.000402 dxz : 0.000019 dyz : 0.000065 dx2y2 : -0.000013 dxy : 0.000342 9 C s : 0.001028 s : 0.001028 pz : 0.000320 p : 0.000845 px : 0.000884 py : -0.000359 dz2 : 0.000011 d : 0.000425 dxz : 0.000054 dyz : 0.000007 dx2y2 : 0.000130 dxy : 0.000222 10 C s : -0.000020 s : -0.000020 pz : 0.000793 p : 0.000666 px : 0.000151 py : -0.000278 dz2 : 0.000035 d : 0.000444 dxz : 0.000174 dyz : 0.000032 dx2y2 : 0.000142 dxy : 0.000062 11 C s : 0.000261 s : 0.000261 pz : 0.000267 p : 0.001347 px : 0.000625 py : 0.000454 dz2 : 0.000002 d : -0.000008 dxz : -0.000008 dyz : -0.000003 dx2y2 : 0.000007 dxy : -0.000006 12 C s : -0.000108 s : -0.000108 pz : -0.000559 p : -0.000545 px : -0.000413 py : 0.000426 dz2 : 0.000011 d : 0.000444 dxz : 0.000041 dyz : 0.000204 dx2y2 : 0.000159 dxy : 0.000030 13 C s : 0.001360 s : 0.001360 pz : 0.000356 p : 0.000784 px : -0.000458 py : 0.000885 dz2 : 0.000021 d : 0.000445 dxz : 0.000006 dyz : 0.000069 dx2y2 : 0.000021 dxy : 0.000329 14 C s : 0.000386 s : 0.000386 pz : 0.000749 p : 0.001109 px : 0.000551 py : -0.000191 dz2 : -0.000013 d : 0.000445 dxz : 0.000065 dyz : 0.000014 dx2y2 : 0.000043 dxy : 0.000335 15 C s : -0.000613 s : -0.000613 pz : -0.000031 p : -0.001025 px : 0.000018 py : -0.001013 dz2 : 0.000014 d : 0.000649 dxz : 0.000091 dyz : 0.000021 dx2y2 : 0.000322 dxy : 0.000200 16 C s : 0.000656 s : 0.000656 pz : 0.000495 p : 0.003691 px : 0.001766 py : 0.001429 dz2 : -0.000004 d : -0.000032 dxz : -0.000006 dyz : -0.000006 dx2y2 : -0.000003 dxy : -0.000013 17 C s : -0.000416 s : -0.000416 pz : -0.000059 p : -0.000872 px : -0.000943 py : 0.000130 dz2 : 0.000006 d : 0.000576 dxz : 0.000023 dyz : 0.000081 dx2y2 : 0.000415 dxy : 0.000051 18 C s : 0.000713 s : 0.000713 pz : -0.000715 p : 0.000024 px : -0.000002 py : 0.000740 dz2 : 0.000260 d : 0.000493 dxz : 0.000011 dyz : 0.000072 dx2y2 : 0.000104 dxy : 0.000046 19 C s : -0.000033 s : -0.000033 pz : -0.000925 p : -0.000801 px : 0.000380 py : -0.000256 dz2 : 0.000150 d : 0.000495 dxz : 0.000137 dyz : 0.000024 dx2y2 : 0.000162 dxy : 0.000023 20 C s : 0.000345 s : 0.000345 pz : -0.000426 p : -0.000257 px : -0.000278 py : 0.000447 dz2 : 0.000208 d : 0.000533 dxz : 0.000048 dyz : 0.000048 dx2y2 : 0.000228 dxy : 0.000001 21 C s : 0.001088 s : 0.001088 pz : 0.002867 p : 0.003508 px : -0.000020 py : 0.000661 dz2 : 0.000336 d : 0.000523 dxz : 0.000098 dyz : 0.000009 dx2y2 : 0.000060 dxy : 0.000020 22 C s : -0.001899 s : -0.001899 pz : 0.000152 p : -0.000561 px : 0.000539 py : -0.001252 dz2 : 0.000019 d : 0.001110 dxz : 0.000485 dyz : 0.000007 dx2y2 : 0.000339 dxy : 0.000261 23 H s : 0.003364 s : 0.003364 24 H s : 0.000443 s : 0.000443 25 H s : 0.000138 s : 0.000138 26 H s : 0.003216 s : 0.003216 27 H s : 0.005717 s : 0.005717 28 H s : 0.000155 s : 0.000155 29 H s : -0.000306 s : -0.000306 30 H s : 0.000060 s : 0.000060 31 H s : -0.000009 s : -0.000009 32 H s : 0.005796 s : 0.005796 33 H s : 0.003335 s : 0.003335 34 H s : 0.000323 s : 0.000323 35 H s : 0.003896 s : 0.003896 36 H s : 0.000067 s : 0.000067 37 H s : 0.006597 s : 0.006597 38 H s : -0.000190 s : -0.000190 39 H s : -0.000233 s : -0.000233 40 H s : -0.000587 s : -0.000587 41 H s : -0.000215 s : -0.000215 42 H s : 0.006255 s : 0.006255 43 H s : 0.005160 s : 0.005160 44 H s : 0.000393 s : 0.000393 45 H s : 0.000360 s : 0.000360 46 H s : 0.005224 s : 0.005224 47 H s : 0.000611 s : 0.000611 48 H s : 0.000357 s : 0.000357 49 H s : 0.005706 s : 0.005706 50 H s : 0.000323 s : 0.000323 51 H s : 0.000519 s : 0.000519 52 H s : 0.003777 s : 0.003777 53 H s : 0.000418 s : 0.000418 54 H s : 0.001355 s : 0.001355 55 H s : 0.006018 s : 0.006018 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.539450 4.020755 1 O : -0.336849 0.254269 2 H : 0.121475 0.010501 3 N : -0.697558 0.097357 4 N : -0.716941 0.093140 5 N : -0.704192 0.083621 6 N : -0.707575 0.086583 7 S : -0.063452 0.278312 8 C : 0.066862 0.001017 9 C : 0.065536 0.001165 10 C : 0.053011 0.000962 11 C : -0.202203 0.001323 12 C : 0.050978 -0.000080 13 C : 0.063482 0.001294 14 C : 0.066742 0.001387 15 C : 0.053619 0.000159 16 C : -0.198362 0.003511 17 C : 0.055446 0.000204 18 C : -0.042436 0.000757 19 C : -0.040807 0.000315 20 C : -0.046917 0.000465 21 C : 0.050985 0.004546 22 C : -0.144063 0.004323 23 H : 0.140414 0.002650 24 H : 0.162413 0.000121 25 H : 0.150785 0.000170 26 H : 0.148537 0.002406 27 H : 0.133993 0.004250 28 H : 0.160948 0.000213 29 H : 0.153443 -0.000255 30 H : 0.135159 0.000075 31 H : 0.161835 0.000137 32 H : 0.130602 0.004219 33 H : 0.148781 0.002457 34 H : 0.147573 0.000393 35 H : 0.141499 0.002939 36 H : 0.162442 -0.000039 37 H : 0.140916 0.005055 38 H : 0.150230 0.000054 39 H : 0.141303 -0.000132 40 H : 0.153781 -0.000459 41 H : 0.148866 -0.000007 42 H : 0.139597 0.004701 43 H : 0.130928 0.003794 44 H : 0.146422 0.000574 45 H : 0.147892 0.000427 46 H : 0.135745 0.003909 47 H : 0.142472 0.000439 48 H : 0.149340 0.000323 49 H : 0.133451 0.004246 50 H : 0.146735 0.000486 51 H : 0.139165 0.000431 52 H : 0.139882 0.003061 53 H : 0.149879 0.000222 54 H : 0.146796 0.002224 55 H : 0.130844 0.005027 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.370842 s : 6.370842 pz : 4.418681 p : 13.017071 px : 4.301863 py : 4.296527 dz2 : 1.737155 d : 7.134073 dxz : 1.312297 dyz : 1.373159 dx2y2 : 1.574893 dxy : 1.136569 f0 : 0.006843 f : 0.017377 f+1 : 0.003291 f-1 : 0.003025 f+2 : 0.000367 f-2 : 0.000099 f+3 : 0.002179 f-3 : 0.001573 g0 : 0.000034 g : 0.000087 g+1 : 0.000015 g-1 : 0.000013 g+2 : 0.000008 g-2 : 0.000001 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000010 g-4 : 0.000004 1 O s : 3.485846 s : 3.485846 pz : 1.565727 p : 4.819474 px : 1.651081 py : 1.602666 dz2 : 0.008029 d : 0.029467 dxz : 0.005481 dyz : 0.008124 dx2y2 : 0.001860 dxy : 0.005973 f0 : 0.000547 f : 0.002062 f+1 : 0.000204 f-1 : 0.000244 f+2 : 0.000100 f-2 : 0.000646 f+3 : 0.000279 f-3 : 0.000041 2 H s : 0.699512 s : 0.699512 pz : 0.054799 p : 0.179013 px : 0.056469 py : 0.067744 3 N s : 3.214382 s : 3.214382 pz : 1.314890 p : 4.162257 px : 1.551252 py : 1.296116 dz2 : 0.065029 d : 0.299759 dxz : 0.053109 dyz : 0.084915 dx2y2 : 0.052942 dxy : 0.043764 f0 : 0.002713 f : 0.021159 f+1 : 0.002506 f-1 : 0.004769 f+2 : 0.003072 f-2 : 0.003721 f+3 : 0.002045 f-3 : 0.002332 4 N s : 3.214675 s : 3.214675 pz : 1.327227 p : 4.173871 px : 1.311611 py : 1.535033 dz2 : 0.063512 d : 0.306763 dxz : 0.084738 dyz : 0.056714 dx2y2 : 0.055088 dxy : 0.046711 f0 : 0.002685 f : 0.021632 f+1 : 0.004658 f-1 : 0.002686 f+2 : 0.003314 f-2 : 0.003583 f+3 : 0.002359 f-3 : 0.002346 5 N s : 3.216236 s : 3.216236 pz : 1.316777 p : 4.166348 px : 1.555678 py : 1.293894 dz2 : 0.073019 d : 0.300500 dxz : 0.050286 dyz : 0.078451 dx2y2 : 0.053507 dxy : 0.045238 f0 : 0.004039 f : 0.021108 f+1 : 0.002650 f-1 : 0.002979 f+2 : 0.003323 f-2 : 0.003554 f+3 : 0.002257 f-3 : 0.002305 6 N s : 3.219380 s : 3.219380 pz : 1.325443 p : 4.167471 px : 1.297823 py : 1.544205 dz2 : 0.069069 d : 0.299415 dxz : 0.073927 dyz : 0.055006 dx2y2 : 0.060623 dxy : 0.040790 f0 : 0.003816 f : 0.021310 f+1 : 0.002869 f-1 : 0.002791 f+2 : 0.003679 f-2 : 0.003378 f+3 : 0.002268 f-3 : 0.002508 7 S s : 5.441586 s : 5.441586 pz : 3.595081 p : 10.411758 px : 3.206251 py : 3.610426 dz2 : 0.044133 d : 0.182991 dxz : 0.036715 dyz : 0.009936 dx2y2 : 0.050368 dxy : 0.041839 f0 : 0.004159 f : 0.027116 f+1 : 0.004752 f-1 : 0.001797 f+2 : 0.002678 f-2 : 0.001215 f+3 : 0.006241 f-3 : 0.006273 8 C s : 2.830664 s : 2.830664 pz : 1.037728 p : 2.990054 px : 0.897227 py : 1.055099 dz2 : 0.025887 d : 0.112420 dxz : 0.023955 dyz : 0.011349 dx2y2 : 0.021396 dxy : 0.029833 9 C s : 2.833492 s : 2.833492 pz : 1.087523 p : 2.990817 px : 1.035441 py : 0.867852 dz2 : 0.016811 d : 0.110155 dxz : 0.020606 dyz : 0.020826 dx2y2 : 0.027477 dxy : 0.024435 10 C s : 2.838950 s : 2.838950 pz : 0.953523 p : 2.996768 px : 1.049821 py : 0.993424 dz2 : 0.023941 d : 0.111271 dxz : 0.012426 dyz : 0.031084 dx2y2 : 0.030169 dxy : 0.013652 11 C s : 2.897668 s : 2.897668 pz : 1.111175 p : 3.216840 px : 1.050546 py : 1.055120 dz2 : 0.013856 d : 0.087694 dxz : 0.014997 dyz : 0.017405 dx2y2 : 0.021218 dxy : 0.020219 12 C s : 2.838810 s : 2.838810 pz : 0.957860 p : 2.998594 px : 0.989778 py : 1.050956 dz2 : 0.023021 d : 0.111618 dxz : 0.027432 dyz : 0.017966 dx2y2 : 0.031405 dxy : 0.011793 13 C s : 2.833126 s : 2.833126 pz : 1.088309 p : 2.993172 px : 0.858452 py : 1.046411 dz2 : 0.014994 d : 0.110220 dxz : 0.020861 dyz : 0.022404 dx2y2 : 0.026077 dxy : 0.025884 14 C s : 2.831100 s : 2.831100 pz : 1.032735 p : 2.990433 px : 1.056508 py : 0.901191 dz2 : 0.027092 d : 0.111725 dxz : 0.008626 dyz : 0.024058 dx2y2 : 0.027936 dxy : 0.024013 15 C s : 2.839345 s : 2.839345 pz : 1.015333 p : 2.994897 px : 1.052858 py : 0.926706 dz2 : 0.028709 d : 0.112139 dxz : 0.007462 dyz : 0.022178 dx2y2 : 0.035379 dxy : 0.018411 16 C s : 2.897821 s : 2.897821 pz : 1.113076 p : 3.213602 px : 1.047004 py : 1.053522 dz2 : 0.022036 d : 0.086938 dxz : 0.011681 dyz : 0.012137 dx2y2 : 0.017854 dxy : 0.023231 17 C s : 2.837604 s : 2.837604 pz : 1.010934 p : 2.994568 px : 0.946543 py : 1.037090 dz2 : 0.028584 d : 0.112382 dxz : 0.020778 dyz : 0.009682 dx2y2 : 0.036527 dxy : 0.016810 18 C s : 2.874525 s : 2.874525 pz : 0.935756 p : 3.072831 px : 1.108483 py : 1.028592 dz2 : 0.019690 d : 0.095081 dxz : 0.024742 dyz : 0.020703 dx2y2 : 0.018817 dxy : 0.011128 19 C s : 2.874926 s : 2.874926 pz : 0.934911 p : 3.071068 px : 1.051689 py : 1.084468 dz2 : 0.025057 d : 0.094813 dxz : 0.015684 dyz : 0.020727 dx2y2 : 0.027129 dxy : 0.006216 20 C s : 2.875274 s : 2.875274 pz : 0.957788 p : 3.076191 px : 1.098395 py : 1.020008 dz2 : 0.024803 d : 0.095451 dxz : 0.017367 dyz : 0.018703 dx2y2 : 0.028955 dxy : 0.005623 21 C s : 2.837321 s : 2.837321 pz : 0.894939 p : 2.998269 px : 1.011657 py : 1.091672 dz2 : 0.035083 d : 0.113425 dxz : 0.027475 dyz : 0.015458 dx2y2 : 0.020205 dxy : 0.015204 22 C s : 2.898223 s : 2.898223 pz : 1.065318 p : 3.153790 px : 0.998055 py : 1.090417 dz2 : 0.018376 d : 0.092050 dxz : 0.025120 dyz : 0.008150 dx2y2 : 0.026946 dxy : 0.013458 23 H s : 0.859586 s : 0.859586 24 H s : 0.837587 s : 0.837587 25 H s : 0.849215 s : 0.849215 26 H s : 0.851463 s : 0.851463 27 H s : 0.866007 s : 0.866007 28 H s : 0.839052 s : 0.839052 29 H s : 0.846557 s : 0.846557 30 H s : 0.864841 s : 0.864841 31 H s : 0.838165 s : 0.838165 32 H s : 0.869398 s : 0.869398 33 H s : 0.851219 s : 0.851219 34 H s : 0.852427 s : 0.852427 35 H s : 0.858501 s : 0.858501 36 H s : 0.837558 s : 0.837558 37 H s : 0.859084 s : 0.859084 38 H s : 0.849770 s : 0.849770 39 H s : 0.858697 s : 0.858697 40 H s : 0.846219 s : 0.846219 41 H s : 0.851134 s : 0.851134 42 H s : 0.860403 s : 0.860403 43 H s : 0.869072 s : 0.869072 44 H s : 0.853578 s : 0.853578 45 H s : 0.852108 s : 0.852108 46 H s : 0.864255 s : 0.864255 47 H s : 0.857528 s : 0.857528 48 H s : 0.850660 s : 0.850660 49 H s : 0.866549 s : 0.866549 50 H s : 0.853265 s : 0.853265 51 H s : 0.860835 s : 0.860835 52 H s : 0.860118 s : 0.860118 53 H s : 0.850121 s : 0.850121 54 H s : 0.853204 s : 0.853204 55 H s : 0.869156 s : 0.869156 SPIN 0 Fes : 0.015545 s : 0.015545 pz : 0.005724 p : 0.008982 px : 0.002714 py : 0.000543 dz2 : 0.682214 d : 3.995973 dxz : 0.825524 dyz : 0.790972 dx2y2 : 0.733638 dxy : 0.963625 f0 : 0.000128 f : 0.000239 f+1 : 0.000128 f-1 : 0.000010 f+2 : 0.000020 f-2 : 0.000005 f+3 : -0.000031 f-3 : -0.000022 g0 : 0.000006 g : 0.000016 g+1 : 0.000003 g-1 : 0.000003 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000002 g-4 : 0.000000 1 O s : 0.011063 s : 0.011063 pz : 0.081598 p : 0.235879 px : 0.097620 py : 0.056660 dz2 : 0.003126 d : 0.006996 dxz : 0.001693 dyz : 0.001988 dx2y2 : 0.000048 dxy : 0.000141 f0 : 0.000182 f : 0.000332 f+1 : 0.000083 f-1 : 0.000073 f+2 : 0.000001 f-2 : 0.000000 f+3 : -0.000007 f-3 : 0.000000 2 H s : 0.002692 s : 0.002692 pz : 0.003234 p : 0.007809 px : 0.002957 py : 0.001618 3 N s : 0.012408 s : 0.012408 pz : 0.004432 p : 0.081931 px : 0.072499 py : 0.004999 dz2 : 0.000449 d : 0.002780 dxz : -0.000258 dyz : -0.000124 dx2y2 : 0.001900 dxy : 0.000813 f0 : -0.000012 f : 0.000238 f+1 : 0.000070 f-1 : 0.000007 f+2 : 0.000022 f-2 : -0.000003 f+3 : 0.000088 f-3 : 0.000065 4 N s : 0.013169 s : 0.013169 pz : 0.006150 p : 0.077740 px : 0.008516 py : 0.063074 dz2 : 0.000172 d : 0.001998 dxz : -0.000080 dyz : -0.000054 dx2y2 : 0.001235 dxy : 0.000725 f0 : -0.000004 f : 0.000235 f+1 : 0.000011 f-1 : 0.000073 f+2 : 0.000027 f-2 : -0.000004 f+3 : 0.000052 f-3 : 0.000079 5 N s : 0.011220 s : 0.011220 pz : 0.004509 p : 0.068596 px : 0.060442 py : 0.003645 dz2 : 0.000330 d : 0.003492 dxz : 0.000916 dyz : -0.000053 dx2y2 : 0.001334 dxy : 0.000966 f0 : 0.000001 f : 0.000313 f+1 : 0.000073 f-1 : 0.000018 f+2 : 0.000045 f-2 : -0.000001 f+3 : 0.000117 f-3 : 0.000060 6 N s : 0.012185 s : 0.012185 pz : 0.005860 p : 0.072178 px : 0.006019 py : 0.060299 dz2 : 0.000225 d : 0.001990 dxz : -0.000114 dyz : 0.000164 dx2y2 : 0.001089 dxy : 0.000626 f0 : -0.000006 f : 0.000229 f+1 : 0.000006 f-1 : 0.000057 f+2 : 0.000027 f-2 : 0.000002 f+3 : 0.000050 f-3 : 0.000094 7 S s : 0.006319 s : 0.006319 pz : 0.103299 p : 0.257632 px : 0.020637 py : 0.133695 dz2 : 0.005240 d : 0.012534 dxz : 0.003396 dyz : 0.002263 dx2y2 : 0.001120 dxy : 0.000516 f0 : 0.000788 f : 0.001827 f+1 : 0.000670 f-1 : 0.000355 f+2 : 0.000071 f-2 : 0.000070 f+3 : -0.000034 f-3 : -0.000092 8 C s : -0.000167 s : -0.000167 pz : 0.000416 p : 0.000022 px : -0.000291 py : -0.000103 dz2 : -0.000006 d : 0.001162 dxz : 0.000134 dyz : 0.000140 dx2y2 : 0.000008 dxy : 0.000885 9 C s : -0.000133 s : -0.000133 pz : 0.000213 p : 0.000141 px : 0.000110 py : -0.000181 dz2 : 0.000032 d : 0.001157 dxz : 0.000175 dyz : 0.000028 dx2y2 : 0.000249 dxy : 0.000672 10 C s : -0.000241 s : -0.000241 pz : 0.000821 p : 0.000026 px : -0.000293 py : -0.000502 dz2 : 0.000078 d : 0.001178 dxz : 0.000481 dyz : 0.000073 dx2y2 : 0.000362 dxy : 0.000184 11 C s : 0.000114 s : 0.000114 pz : 0.000096 p : 0.001224 px : 0.000663 py : 0.000464 dz2 : 0.000005 d : -0.000014 dxz : -0.000012 dyz : 0.000003 dx2y2 : -0.000004 dxy : -0.000005 12 C s : -0.000207 s : -0.000207 pz : -0.000277 p : -0.001084 px : -0.000473 py : -0.000334 dz2 : 0.000037 d : 0.001211 dxz : 0.000094 dyz : 0.000563 dx2y2 : 0.000419 dxy : 0.000099 13 C s : 0.000004 s : 0.000004 pz : 0.000165 p : 0.000047 px : -0.000351 py : 0.000233 dz2 : 0.000048 d : 0.001242 dxz : 0.000025 dyz : 0.000216 dx2y2 : 0.000053 dxy : 0.000900 14 C s : -0.000005 s : -0.000005 pz : 0.000527 p : 0.000135 px : -0.000033 py : -0.000359 dz2 : -0.000008 d : 0.001258 dxz : 0.000165 dyz : 0.000091 dx2y2 : 0.000123 dxy : 0.000886 15 C s : -0.000386 s : -0.000386 pz : 0.000054 p : -0.001145 px : -0.000219 py : -0.000981 dz2 : 0.000042 d : 0.001690 dxz : 0.000262 dyz : 0.000085 dx2y2 : 0.000731 dxy : 0.000571 16 C s : 0.000299 s : 0.000299 pz : 0.000286 p : 0.003297 px : 0.001717 py : 0.001295 dz2 : -0.000003 d : -0.000085 dxz : -0.000014 dyz : -0.000013 dx2y2 : -0.000030 dxy : -0.000025 17 C s : -0.000307 s : -0.000307 pz : -0.000029 p : -0.001022 px : -0.000791 py : -0.000201 dz2 : 0.000024 d : 0.001533 dxz : 0.000071 dyz : 0.000266 dx2y2 : 0.000974 dxy : 0.000198 18 C s : -0.000299 s : -0.000299 pz : 0.000051 p : -0.000277 px : -0.000068 py : -0.000260 dz2 : 0.000470 d : 0.001333 dxz : 0.000036 dyz : 0.000336 dx2y2 : 0.000342 dxy : 0.000149 19 C s : -0.000223 s : -0.000223 pz : -0.000395 p : -0.000756 px : -0.000097 py : -0.000264 dz2 : 0.000285 d : 0.001294 dxz : 0.000440 dyz : 0.000049 dx2y2 : 0.000448 dxy : 0.000071 20 C s : -0.000348 s : -0.000348 pz : 0.000105 p : -0.000570 px : -0.000281 py : -0.000395 dz2 : 0.000407 d : 0.001383 dxz : 0.000078 dyz : 0.000253 dx2y2 : 0.000635 dxy : 0.000011 21 C s : 0.000278 s : 0.000278 pz : 0.003122 p : 0.002819 px : -0.000616 py : 0.000313 dz2 : 0.000755 d : 0.001449 dxz : 0.000410 dyz : 0.000020 dx2y2 : 0.000194 dxy : 0.000069 22 C s : -0.000264 s : -0.000264 pz : 0.000305 p : 0.001981 px : 0.001428 py : 0.000248 dz2 : 0.000079 d : 0.002606 dxz : 0.001136 dyz : 0.000022 dx2y2 : 0.000762 dxy : 0.000607 23 H s : 0.002650 s : 0.002650 24 H s : 0.000121 s : 0.000121 25 H s : 0.000170 s : 0.000170 26 H s : 0.002406 s : 0.002406 27 H s : 0.004250 s : 0.004250 28 H s : 0.000213 s : 0.000213 29 H s : -0.000255 s : -0.000255 30 H s : 0.000075 s : 0.000075 31 H s : 0.000137 s : 0.000137 32 H s : 0.004219 s : 0.004219 33 H s : 0.002457 s : 0.002457 34 H s : 0.000393 s : 0.000393 35 H s : 0.002939 s : 0.002939 36 H s : -0.000039 s : -0.000039 37 H s : 0.005055 s : 0.005055 38 H s : 0.000054 s : 0.000054 39 H s : -0.000132 s : -0.000132 40 H s : -0.000459 s : -0.000459 41 H s : -0.000007 s : -0.000007 42 H s : 0.004701 s : 0.004701 43 H s : 0.003794 s : 0.003794 44 H s : 0.000574 s : 0.000574 45 H s : 0.000427 s : 0.000427 46 H s : 0.003909 s : 0.003909 47 H s : 0.000439 s : 0.000439 48 H s : 0.000323 s : 0.000323 49 H s : 0.004246 s : 0.004246 50 H s : 0.000486 s : 0.000486 51 H s : 0.000431 s : 0.000431 52 H s : 0.003061 s : 0.003061 53 H s : 0.000222 s : 0.000222 54 H s : 0.002224 s : 0.002224 55 H s : 0.005027 s : 0.005027 ***************************** * 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 25.1571 26.0000 0.8429 6.8911 3.4843 3.4068 1 O 8.6660 8.0000 -0.6660 1.8416 1.8092 0.0324 2 H 0.6885 1.0000 0.3115 0.9438 0.9438 0.0000 3 N 7.8553 7.0000 -0.8553 3.3665 3.3575 0.0090 4 N 7.9080 7.0000 -0.9080 3.4544 3.4461 0.0083 5 N 7.8392 7.0000 -0.8392 3.4479 3.4416 0.0063 6 N 7.7944 7.0000 -0.7944 3.3630 3.3559 0.0071 7 S 16.5752 16.0000 -0.5752 2.1285 2.0793 0.0492 8 C 5.8394 6.0000 0.1606 3.9731 3.9731 0.0000 9 C 5.9095 6.0000 0.0905 4.0484 4.0484 0.0000 10 C 5.8742 6.0000 0.1258 3.9601 3.9601 0.0000 11 C 6.2429 6.0000 -0.2429 4.1841 4.1841 0.0000 12 C 5.8732 6.0000 0.1268 3.9690 3.9690 0.0000 13 C 5.9187 6.0000 0.0813 4.0454 4.0453 0.0000 14 C 5.8539 6.0000 0.1461 4.0058 4.0058 0.0000 15 C 5.9516 6.0000 0.0484 4.0250 4.0250 0.0000 16 C 6.1713 6.0000 -0.1713 4.1481 4.1481 0.0000 17 C 5.9219 6.0000 0.0781 4.0134 4.0134 0.0000 18 C 6.0359 6.0000 -0.0359 3.8656 3.8656 0.0000 19 C 6.0583 6.0000 -0.0583 3.8888 3.8888 0.0000 20 C 6.0982 6.0000 -0.0982 3.8940 3.8940 0.0000 21 C 5.9118 6.0000 0.0882 3.9899 3.9898 0.0000 22 C 6.0986 6.0000 -0.0986 4.0609 4.0608 0.0000 23 H 0.8972 1.0000 0.1028 0.9597 0.9597 0.0000 24 H 0.8734 1.0000 0.1266 0.9738 0.9738 0.0000 25 H 0.8776 1.0000 0.1224 0.9745 0.9745 0.0000 26 H 0.8837 1.0000 0.1163 0.9637 0.9637 0.0000 27 H 0.8986 1.0000 0.1014 0.9555 0.9555 0.0000 28 H 0.8612 1.0000 0.1388 0.9614 0.9614 0.0000 29 H 0.8710 1.0000 0.1290 0.9446 0.9446 0.0000 30 H 0.8667 1.0000 0.1333 0.9526 0.9526 0.0000 31 H 0.8583 1.0000 0.1417 0.9604 0.9604 0.0000 32 H 0.9069 1.0000 0.0931 0.9568 0.9567 0.0000 33 H 0.8834 1.0000 0.1166 0.9630 0.9630 0.0000 34 H 0.8755 1.0000 0.1245 0.9706 0.9706 0.0000 35 H 0.8927 1.0000 0.1073 0.9562 0.9562 0.0000 36 H 0.8716 1.0000 0.1284 0.9712 0.9712 0.0000 37 H 0.8836 1.0000 0.1164 0.9507 0.9507 0.0000 38 H 0.8772 1.0000 0.1228 0.9654 0.9654 0.0000 39 H 0.8618 1.0000 0.1382 0.9687 0.9687 0.0000 40 H 0.8680 1.0000 0.1320 0.9428 0.9428 0.0000 41 H 0.8774 1.0000 0.1226 0.9660 0.9660 0.0000 42 H 0.8909 1.0000 0.1091 0.9578 0.9578 0.0000 43 H 0.8799 1.0000 0.1201 0.9563 0.9562 0.0000 44 H 0.8400 1.0000 0.1600 0.9566 0.9566 0.0000 45 H 0.8450 1.0000 0.1550 0.9640 0.9640 0.0000 46 H 0.8700 1.0000 0.1300 0.9515 0.9515 0.0000 47 H 0.8550 1.0000 0.1450 0.9797 0.9797 0.0000 48 H 0.8370 1.0000 0.1630 0.9466 0.9466 0.0000 49 H 0.8745 1.0000 0.1255 0.9512 0.9512 0.0000 50 H 0.8407 1.0000 0.1593 0.9600 0.9600 0.0000 51 H 0.8493 1.0000 0.1507 0.9741 0.9741 0.0000 52 H 0.8901 1.0000 0.1099 0.9590 0.9590 0.0000 53 H 0.8752 1.0000 0.1248 0.9691 0.9691 0.0000 54 H 0.8650 1.0000 0.1350 0.9290 0.9290 0.0000 55 H 0.8584 1.0000 0.1416 0.9418 0.9418 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 0.9389 B( 0-Fe, 3-N ) : 0.2421 B( 0-Fe, 4-N ) : 0.2258 B( 0-Fe, 5-N ) : 0.2623 B( 0-Fe, 6-N ) : 0.2304 B( 0-Fe, 7-S ) : 0.8956 B( 1-O , 2-H ) : 0.8667 B( 3-N , 14-C ) : 1.0037 B( 3-N , 15-C ) : 0.9823 B( 3-N , 21-C ) : 0.9716 B( 4-N , 8-C ) : 1.0192 B( 4-N , 17-C ) : 0.9785 B( 4-N , 18-C ) : 1.0324 B( 5-N , 9-C ) : 0.9832 B( 5-N , 10-C ) : 0.9959 B( 5-N , 19-C ) : 1.0474 B( 6-N , 12-C ) : 0.9980 B( 6-N , 13-C ) : 0.9803 B( 6-N , 20-C ) : 1.0323 B( 7-S , 22-C ) : 1.0528 B( 8-C , 9-C ) : 1.1911 B( 8-C , 23-H ) : 0.8756 B( 8-C , 24-H ) : 0.8425 B( 9-C , 25-H ) : 0.8777 B( 9-C , 26-H ) : 0.8588 B( 10-C , 11-C ) : 1.1401 B( 10-C , 27-H ) : 0.8765 B( 10-C , 28-H ) : 0.8575 B( 11-C , 12-C ) : 1.1435 B( 11-C , 29-H ) : 0.8862 B( 11-C , 30-H ) : 0.9090 B( 12-C , 31-H ) : 0.8601 B( 12-C , 32-H ) : 0.8746 B( 13-C , 14-C ) : 1.2069 B( 13-C , 33-H ) : 0.8577 B( 13-C , 34-H ) : 0.8795 B( 14-C , 35-H ) : 0.8690 B( 14-C , 36-H ) : 0.8436 B( 15-C , 16-C ) : 1.1491 B( 15-C , 37-H ) : 0.8889 B( 15-C , 38-H ) : 0.8837 B( 16-C , 17-C ) : 1.1537 B( 16-C , 39-H ) : 0.8765 B( 16-C , 40-H ) : 0.8865 B( 17-C , 41-H ) : 0.8823 B( 17-C , 42-H ) : 0.8735 B( 18-C , 43-H ) : 0.9002 B( 18-C , 44-H ) : 0.9065 B( 18-C , 45-H ) : 0.9055 B( 19-C , 46-H ) : 0.9144 B( 19-C , 47-H ) : 0.9068 B( 19-C , 48-H ) : 0.9002 B( 20-C , 49-H ) : 0.9144 B( 20-C , 50-H ) : 0.9054 B( 20-C , 51-H ) : 0.9112 B( 21-C , 22-C ) : 1.1570 B( 21-C , 52-H ) : 0.8656 B( 21-C , 53-H ) : 0.8815 B( 22-C , 54-H ) : 0.8923 B( 22-C , 55-H ) : 0.8699 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 3 sec Total time .... 183.226 sec Sum of individual times .... 180.880 sec ( 98.7%) Fock matrix formation .... 171.900 sec ( 93.8%) Split-RI-J .... 18.433 sec ( 10.7% of F) Chain of spheres X .... 120.505 sec ( 70.1% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 13.850 sec ( 8.1% of F) Basis function eval. .... 1.206 sec ( 8.7% of XC) Density eval. .... 3.090 sec ( 22.3% of XC) XC-Functional eval. .... 0.257 sec ( 1.9% of XC) XC-Potential eval. .... 2.823 sec ( 20.4% of XC) Diagonalization .... 3.725 sec ( 2.0%) Density matrix formation .... 0.178 sec ( 0.1%) Population analysis .... 0.237 sec ( 0.1%) Initial guess .... 0.648 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.468 sec ( 0.8%) Grid generation .... 2.724 sec ( 1.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2545.539538996468 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 008_Freq_OH.gbw Electron density file ... 008_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.137180, -0.072375 0.000341) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.77390 1.47474 -3.18791 Nuclear contribution : -1.53014 -1.14853 4.69302 ----------------------------------------- Total Dipole Moment : 0.24376 0.32621 1.50511 ----------------------------------------- Magnitude (a.u.) : 1.55923 Magnitude (Debye) : 3.96324 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.010688 0.010087 0.007660 Rotational constants in MHz : 320.425907 302.415347 229.649313 Dipole components along the rotational axes: x,y,z [a.u.] : -0.209504 0.292914 1.517071 x,y,z [Debye]: -0.532518 0.744528 3.856088 ************************************************************ * 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 ... 56 Basis set dimensions ... 538 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 ( 1.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 214.6 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.4 sec) Transforming the overlap derivative matrices ... done ( 0.6 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 31.4 sec) Making the Q(x) pseudodensities ... done ( 1.2 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.7 sec) Calculating energy weighted overlap derivatives ... done ( 0.3 sec) Two electron integral derivatives (RI) ... done ( 133.4 sec) Exchange-correlation integral derivatives ... done ( 211.5 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 2.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 227.8 sec) XC Response fock operator R(S(x)) ... done ( 90.6 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 11.4 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.168342707018 CP-SCF ITERATION 2: 0.003308731315 CP-SCF ITERATION 3: 0.000573127750 CP-SCF ITERATION 4: 0.000177767669 CP-SCF ITERATION 5: 0.000019847875 CP-SCF ITERATION 6: 0.000006964758 CP-SCF ITERATION 7: 0.000000814566 CP-SCF ITERATION 8: 0.000000078007 CP-SCF ITERATION 9: 0.000000018961 CP-SCF ITERATION 10: 0.000000009820 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.005975116921 CP-SCF ITERATION 2: 0.000447062320 CP-SCF ITERATION 3: 0.000042363875 CP-SCF ITERATION 4: 0.000007304809 CP-SCF ITERATION 5: 0.000001378208 CP-SCF ITERATION 6: 0.000000285049 CP-SCF ITERATION 7: 0.000000075746 CP-SCF ITERATION 8: 0.000000015229 CP-SCF ITERATION 9: 0.000000009383 ... done ( 2186.6 sec) Forming perturbed density Hessian contributions ... done ( 4.4 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 ( 3.4 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 541.5 sec) Exchange-correlation Hessian ... done ( 82.6 sec) Dipol derivatives ... done ( 10.1 sec) Total SCF Hessian time: 0 days 1 hours 3 min 9 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2358.7 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: 77.09 cm**-1 7: 88.38 cm**-1 8: 113.93 cm**-1 9: 134.43 cm**-1 10: 145.69 cm**-1 11: 146.44 cm**-1 12: 162.86 cm**-1 13: 174.12 cm**-1 14: 188.10 cm**-1 15: 193.91 cm**-1 16: 200.94 cm**-1 17: 212.31 cm**-1 18: 214.07 cm**-1 19: 222.51 cm**-1 20: 237.81 cm**-1 21: 241.80 cm**-1 22: 244.15 cm**-1 23: 249.32 cm**-1 24: 259.36 cm**-1 25: 263.17 cm**-1 26: 278.94 cm**-1 27: 283.13 cm**-1 28: 295.45 cm**-1 29: 307.55 cm**-1 30: 329.41 cm**-1 31: 337.61 cm**-1 32: 345.46 cm**-1 33: 379.34 cm**-1 34: 384.68 cm**-1 35: 403.66 cm**-1 36: 410.75 cm**-1 37: 419.14 cm**-1 38: 438.20 cm**-1 39: 452.11 cm**-1 40: 461.05 cm**-1 41: 463.77 cm**-1 42: 470.60 cm**-1 43: 481.90 cm**-1 44: 496.76 cm**-1 45: 505.63 cm**-1 46: 517.20 cm**-1 47: 532.67 cm**-1 48: 559.02 cm**-1 49: 578.46 cm**-1 50: 591.44 cm**-1 51: 700.86 cm**-1 52: 716.41 cm**-1 53: 744.42 cm**-1 54: 764.22 cm**-1 55: 797.57 cm**-1 56: 852.70 cm**-1 57: 857.73 cm**-1 58: 864.81 cm**-1 59: 878.67 cm**-1 60: 884.41 cm**-1 61: 914.90 cm**-1 62: 931.90 cm**-1 63: 946.49 cm**-1 64: 958.47 cm**-1 65: 965.86 cm**-1 66: 975.03 cm**-1 67: 985.79 cm**-1 68: 998.37 cm**-1 69: 1017.96 cm**-1 70: 1027.40 cm**-1 71: 1037.45 cm**-1 72: 1047.40 cm**-1 73: 1059.44 cm**-1 74: 1069.32 cm**-1 75: 1090.63 cm**-1 76: 1092.40 cm**-1 77: 1102.00 cm**-1 78: 1116.98 cm**-1 79: 1122.30 cm**-1 80: 1127.35 cm**-1 81: 1138.48 cm**-1 82: 1144.88 cm**-1 83: 1146.25 cm**-1 84: 1161.45 cm**-1 85: 1178.53 cm**-1 86: 1201.67 cm**-1 87: 1214.14 cm**-1 88: 1215.29 cm**-1 89: 1225.82 cm**-1 90: 1249.06 cm**-1 91: 1258.84 cm**-1 92: 1274.47 cm**-1 93: 1279.01 cm**-1 94: 1285.62 cm**-1 95: 1288.92 cm**-1 96: 1305.68 cm**-1 97: 1307.66 cm**-1 98: 1320.82 cm**-1 99: 1324.75 cm**-1 100: 1332.48 cm**-1 101: 1336.11 cm**-1 102: 1363.78 cm**-1 103: 1371.26 cm**-1 104: 1372.69 cm**-1 105: 1377.85 cm**-1 106: 1389.85 cm**-1 107: 1396.90 cm**-1 108: 1403.54 cm**-1 109: 1406.02 cm**-1 110: 1411.08 cm**-1 111: 1411.75 cm**-1 112: 1414.09 cm**-1 113: 1416.70 cm**-1 114: 1422.88 cm**-1 115: 1423.38 cm**-1 116: 1425.21 cm**-1 117: 1426.02 cm**-1 118: 1429.13 cm**-1 119: 1431.62 cm**-1 120: 1434.18 cm**-1 121: 1436.42 cm**-1 122: 1440.47 cm**-1 123: 1441.50 cm**-1 124: 1448.53 cm**-1 125: 1449.16 cm**-1 126: 1449.53 cm**-1 127: 1450.73 cm**-1 128: 1454.72 cm**-1 129: 1457.68 cm**-1 130: 1462.11 cm**-1 131: 1464.88 cm**-1 132: 1465.98 cm**-1 133: 1472.04 cm**-1 134: 2997.11 cm**-1 135: 2999.75 cm**-1 136: 3001.19 cm**-1 137: 3005.77 cm**-1 138: 3006.80 cm**-1 139: 3011.43 cm**-1 140: 3013.06 cm**-1 141: 3014.44 cm**-1 142: 3017.32 cm**-1 143: 3018.59 cm**-1 144: 3033.68 cm**-1 145: 3046.67 cm**-1 146: 3050.85 cm**-1 147: 3052.39 cm**-1 148: 3053.77 cm**-1 149: 3089.25 cm**-1 150: 3094.19 cm**-1 151: 3098.65 cm**-1 152: 3102.35 cm**-1 153: 3108.87 cm**-1 154: 3119.96 cm**-1 155: 3126.31 cm**-1 156: 3128.10 cm**-1 157: 3135.24 cm**-1 158: 3135.87 cm**-1 159: 3141.49 cm**-1 160: 3142.23 cm**-1 161: 3144.91 cm**-1 162: 3149.60 cm**-1 163: 3155.29 cm**-1 164: 3182.47 cm**-1 165: 3183.72 cm**-1 166: 3193.34 cm**-1 167: 3880.80 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 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3.805084 -0.682174) 36: 410.75 12.859095 ( 3.197728 0.042161 -1.622298) 37: 419.14 70.159208 ( -0.380853 -3.340190 7.671850) 38: 438.20 51.026173 ( -4.944022 1.026536 5.052627) 39: 452.11 20.725492 ( -3.874211 -1.967734 1.357941) 40: 461.05 161.646806 ( 3.191874 3.824943 -11.697374) 41: 463.77 63.783285 ( 1.917840 -1.215665 -7.656849) 42: 470.60 191.270645 ( 1.521489 2.376575 -13.539114) 43: 481.90 60.141357 ( 4.034863 -2.269381 -6.221829) 44: 496.76 6.582454 ( -1.699662 1.874316 -0.424904) 45: 505.63 34.929028 ( -1.425331 1.836671 5.433608) 46: 517.20 15.475767 ( 0.558497 -3.867090 0.457673) 47: 532.67 48.539894 ( 1.053745 0.236768 6.882838) 48: 559.02 47.763249 ( -4.247605 -5.197318 1.645901) 49: 578.46 22.750885 ( 2.429836 1.762768 -3.706674) 50: 591.44 2.864788 ( 0.917344 0.736457 -1.216922) 51: 700.86 12.660502 ( 3.069575 1.586533 0.849189) 52: 716.41 26.904507 ( 3.993010 2.824025 -1.727792) 53: 744.42 14.607406 ( 1.325409 -3.381032 1.191353) 54: 764.22 1.965642 ( -0.148640 1.262755 0.590760) 55: 797.57 98.101708 ( -7.225952 6.759670 -0.440665) 56: 852.70 26.937135 ( -3.832147 3.497858 -0.129525) 57: 857.73 0.676558 ( -0.181028 0.534739 -0.598199) 58: 864.81 2.197709 ( 0.790391 -1.165466 -0.463334) 59: 878.67 1.484498 ( 0.522530 -0.745638 -0.809620) 60: 884.41 5.910980 ( -1.446790 1.868023 0.572946) 61: 914.90 44.149101 ( -4.299908 -5.064661 0.095420) 62: 931.90 0.403865 ( 0.081580 0.335717 -0.533389) 63: 946.49 0.441944 ( 0.146115 0.336136 0.554623) 64: 958.47 1.159167 ( 0.386254 0.974741 0.244654) 65: 965.86 4.578157 ( 1.351923 1.553104 0.581661) 66: 975.03 8.072202 ( 2.518066 0.171828 -1.304614) 67: 985.79 116.547339 ( 6.491266 8.439632 -1.784213) 68: 998.37 10.464030 ( 2.237802 -1.956353 -1.276305) 69: 1017.96 72.548932 ( 1.266961 8.349777 -1.106783) 70: 1027.40 45.169576 ( 5.855587 2.100123 -2.543848) 71: 1037.45 28.692278 ( 5.170609 -0.143066 -1.391621) 72: 1047.40 24.708488 ( -3.948998 -2.703304 -1.343892) 73: 1059.44 54.551174 ( 5.489334 -1.298845 4.767744) 74: 1069.32 15.995485 ( -3.494510 1.673024 0.992409) 75: 1090.63 0.900694 ( -0.239406 0.911361 -0.113136) 76: 1092.40 15.532474 ( -1.633272 -2.534364 -2.538089) 77: 1102.00 30.344448 ( -2.567772 4.625926 1.533559) 78: 1116.98 0.786741 ( -0.395411 -0.330899 -0.721733) 79: 1122.30 4.365163 ( 1.801324 -1.046694 -0.157563) 80: 1127.35 43.565237 ( 0.865367 3.345976 5.623239) 81: 1138.48 40.126511 ( 1.959072 0.005742 6.023995) 82: 1144.88 12.929425 ( 0.763196 1.146377 3.321562) 83: 1146.25 9.956750 ( 1.797633 -2.511227 -0.647305) 84: 1161.45 8.476412 ( -0.937004 -0.482104 -2.714040) 85: 1178.53 10.253394 ( 2.548641 -1.925779 -0.221804) 86: 1201.67 1.249219 ( -0.468543 -0.962656 -0.320906) 87: 1214.14 19.091949 ( -1.306732 -0.247536 -4.162106) 88: 1215.29 7.157972 ( 2.281533 0.623063 -1.250749) 89: 1225.82 8.071408 ( 0.626095 2.770111 0.076801) 90: 1249.06 40.333481 ( 4.167186 -0.600109 -4.754777) 91: 1258.84 7.475105 ( 1.377249 -2.047041 1.178098) 92: 1274.47 2.059152 ( 1.000912 -1.024529 0.087567) 93: 1279.01 6.488844 ( -2.116057 0.858923 1.128449) 94: 1285.62 2.428412 ( 1.405944 -0.280816 0.610635) 95: 1288.92 0.708090 ( -0.189117 0.711599 -0.407371) 96: 1305.68 24.448522 ( 0.927157 0.099753 -4.855816) 97: 1307.66 7.615353 ( -1.570776 1.508097 -1.695187) 98: 1320.82 2.406368 ( -1.342393 0.611230 0.480362) 99: 1324.75 19.914524 ( -1.747925 3.504223 -2.140024) 100: 1332.48 42.314766 ( -4.340268 -1.686858 4.542174) 101: 1336.11 7.962003 ( -1.112656 -1.118304 -2.339529) 102: 1363.78 2.704194 ( 1.363792 -0.914613 -0.088023) 103: 1371.26 20.151997 ( -1.129965 -4.090957 -1.462615) 104: 1372.69 17.025927 ( -3.454977 -2.101667 -0.819791) 105: 1377.85 0.107509 ( -0.222261 -0.150578 -0.188244) 106: 1389.85 7.408054 ( -1.536640 -1.907692 -1.186382) 107: 1396.90 7.564198 ( -1.246379 2.448370 -0.127368) 108: 1403.54 4.693885 ( 1.513333 0.636114 -1.413883) 109: 1406.02 2.926892 ( 0.339898 1.644721 0.325964) 110: 1411.08 8.132862 ( 1.061165 -2.638288 0.215000) 111: 1411.75 3.110759 ( -1.695281 0.468870 -0.130162) 112: 1414.09 14.818493 ( 1.558890 -3.518720 -0.083446) 113: 1416.70 46.748701 ( 5.243776 4.061829 -1.659234) 114: 1422.88 13.043960 ( 2.680234 -1.759547 1.662618) 115: 1423.38 0.840898 ( -0.872423 -0.262088 -0.105286) 116: 1425.21 22.660645 ( -1.670733 2.085536 3.939522) 117: 1426.02 5.312317 ( -1.431444 1.323971 -1.228978) 118: 1429.13 8.256607 ( -0.227103 0.044743 2.864093) 119: 1431.62 3.438780 ( 0.487784 -0.552271 1.701718) 120: 1434.18 6.444652 ( -0.586664 0.449300 -2.428705) 121: 1436.42 7.430218 ( -1.699998 1.620504 1.383543) 122: 1440.47 12.587061 ( -1.616922 1.928207 -2.500928) 123: 1441.50 9.713220 ( 0.190665 0.355820 -3.090349) 124: 1448.53 19.553228 ( 3.614056 -1.017444 2.335944) 125: 1449.16 42.143799 ( -3.142290 -5.642910 0.653742) 126: 1449.53 38.434516 ( 6.024282 -1.121877 -0.940179) 127: 1450.73 22.823388 ( -3.241963 3.055488 1.725414) 128: 1454.72 1.711824 ( 0.224789 -0.360897 1.237355) 129: 1457.68 28.973915 ( -2.213206 -4.325517 -2.316363) 130: 1462.11 4.316682 ( 0.890152 -1.602444 -0.978001) 131: 1464.88 69.541751 ( 0.433122 -0.115332 8.327116) 132: 1465.98 19.886651 ( 3.031250 -2.973488 -1.362549) 133: 1472.04 15.130097 ( -2.445029 0.137762 3.022077) 134: 2997.11 91.966496 ( -1.447422 8.648923 -3.881700) 135: 2999.75 57.516770 ( -1.392469 7.134797 -2.161592) 136: 3001.19 79.621128 ( 8.340038 0.049257 -3.172138) 137: 3005.77 91.594289 ( 0.243621 9.375261 1.907727) 138: 3006.80 33.357100 ( 0.095803 -5.098105 -2.712425) 139: 3011.43 72.489509 ( 7.456293 2.502945 3.260134) 140: 3013.06 16.201275 ( 3.244422 0.650042 2.291822) 141: 3014.44 94.590566 ( 5.119520 -7.561846 -3.346576) 142: 3017.32 23.294398 ( 3.595995 -0.780581 3.123125) 143: 3018.59 90.132315 ( 9.429484 0.165767 1.090721) 144: 3033.68 71.512999 ( -4.944864 6.322906 -2.661237) 145: 3046.67 61.781607 ( -6.793308 3.710916 1.364432) 146: 3050.85 37.006951 ( 4.448649 3.890518 -1.442339) 147: 3052.39 48.741439 ( -4.402859 4.755962 2.595593) 148: 3053.77 13.646070 ( 2.812935 2.362188 -0.391831) 149: 3089.25 17.328996 ( -0.890415 -3.448768 2.154567) 150: 3094.19 12.675602 ( -0.697336 -1.251475 -3.259315) 151: 3098.65 6.737636 ( -2.342035 -1.066317 0.339818) 152: 3102.35 8.619189 ( 1.026968 1.912659 -1.976427) 153: 3108.87 25.360681 ( 0.292506 -0.183712 -5.024079) 154: 3119.96 4.136414 ( 0.429882 1.351684 -1.457589) 155: 3126.31 12.181685 ( 3.063019 0.163894 -1.665154) 156: 3128.10 5.096692 ( 0.874286 0.161778 -2.075125) 157: 3135.24 19.194760 ( -0.579488 3.738882 2.209007) 158: 3135.87 10.380527 ( -0.261471 -2.718060 1.710062) 159: 3141.49 5.658606 ( -0.710674 1.215130 -1.917553) 160: 3142.23 4.250784 ( 0.499990 -1.456037 1.371404) 161: 3144.91 4.783094 ( -0.646983 -0.027943 -2.088953) 162: 3149.60 9.122806 ( 0.014650 -0.555769 2.968790) 163: 3155.29 7.749549 ( -0.652014 0.474351 2.664474) 164: 3182.47 9.036798 ( -0.577815 2.936587 0.281751) 165: 3183.72 5.792834 ( 2.351459 0.168460 0.484868) 166: 3193.34 11.035737 ( -3.256215 -0.655869 0.051340) 167: 3880.80 128.290155 ( 2.378429 4.765174 9.996316) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 162 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 374.37 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. 77.09 E(vib) ... 0.49 freq. 88.38 E(vib) ... 0.48 freq. 113.93 E(vib) ... 0.44 freq. 134.43 E(vib) ... 0.42 freq. 145.69 E(vib) ... 0.41 freq. 146.44 E(vib) ... 0.41 freq. 162.86 E(vib) ... 0.39 freq. 174.12 E(vib) ... 0.38 freq. 188.10 E(vib) ... 0.36 freq. 193.91 E(vib) ... 0.36 freq. 200.94 E(vib) ... 0.35 freq. 212.31 E(vib) ... 0.34 freq. 214.07 E(vib) ... 0.34 freq. 222.51 E(vib) ... 0.33 freq. 237.81 E(vib) ... 0.32 freq. 241.80 E(vib) ... 0.31 freq. 244.15 E(vib) ... 0.31 freq. 249.32 E(vib) ... 0.31 freq. 259.36 E(vib) ... 0.30 freq. 263.17 E(vib) ... 0.29 freq. 278.94 E(vib) ... 0.28 freq. 283.13 E(vib) ... 0.28 freq. 295.45 E(vib) ... 0.27 freq. 307.55 E(vib) ... 0.26 freq. 329.41 E(vib) ... 0.24 freq. 337.61 E(vib) ... 0.24 freq. 345.46 E(vib) ... 0.23 freq. 379.34 E(vib) ... 0.21 freq. 384.68 E(vib) ... 0.20 freq. 403.66 E(vib) ... 0.19 freq. 410.75 E(vib) ... 0.19 freq. 419.14 E(vib) ... 0.18 freq. 438.20 E(vib) ... 0.17 freq. 452.11 E(vib) ... 0.16 freq. 461.05 E(vib) ... 0.16 freq. 463.77 E(vib) ... 0.16 freq. 470.60 E(vib) ... 0.15 freq. 481.90 E(vib) ... 0.15 freq. 496.76 E(vib) ... 0.14 freq. 505.63 E(vib) ... 0.14 freq. 517.20 E(vib) ... 0.13 freq. 532.67 E(vib) ... 0.13 freq. 559.02 E(vib) ... 0.12 freq. 578.46 E(vib) ... 0.11 freq. 591.44 E(vib) ... 0.10 freq. 700.86 E(vib) ... 0.07 freq. 716.41 E(vib) ... 0.07 freq. 744.42 E(vib) ... 0.06 freq. 764.22 E(vib) ... 0.06 freq. 797.57 E(vib) ... 0.05 freq. 852.70 E(vib) ... 0.04 freq. 857.73 E(vib) ... 0.04 freq. 864.81 E(vib) ... 0.04 freq. 878.67 E(vib) ... 0.04 freq. 884.41 E(vib) ... 0.04 freq. 914.90 E(vib) ... 0.03 freq. 931.90 E(vib) ... 0.03 freq. 946.49 E(vib) ... 0.03 freq. 958.47 E(vib) ... 0.03 freq. 965.86 E(vib) ... 0.03 freq. 975.03 E(vib) ... 0.03 freq. 985.79 E(vib) ... 0.02 freq. 998.37 E(vib) ... 0.02 freq. 1017.96 E(vib) ... 0.02 freq. 1027.40 E(vib) ... 0.02 freq. 1037.45 E(vib) ... 0.02 freq. 1047.40 E(vib) ... 0.02 freq. 1059.44 E(vib) ... 0.02 freq. 1069.32 E(vib) ... 0.02 freq. 1090.63 E(vib) ... 0.02 freq. 1092.40 E(vib) ... 0.02 freq. 1102.00 E(vib) ... 0.02 freq. 1116.98 E(vib) ... 0.01 freq. 1122.30 E(vib) ... 0.01 freq. 1127.35 E(vib) ... 0.01 freq. 1138.48 E(vib) ... 0.01 freq. 1144.88 E(vib) ... 0.01 freq. 1146.25 E(vib) ... 0.01 freq. 1161.45 E(vib) ... 0.01 freq. 1178.53 E(vib) ... 0.01 freq. 1201.67 E(vib) ... 0.01 freq. 1214.14 E(vib) ... 0.01 freq. 1215.29 E(vib) ... 0.01 freq. 1225.82 E(vib) ... 0.01 freq. 1249.06 E(vib) ... 0.01 freq. 1258.84 E(vib) ... 0.01 freq. 1274.47 E(vib) ... 0.01 freq. 1279.01 E(vib) ... 0.01 freq. 1285.62 E(vib) ... 0.01 freq. 1288.92 E(vib) ... 0.01 freq. 1305.68 E(vib) ... 0.01 freq. 1307.66 E(vib) ... 0.01 freq. 1320.82 E(vib) ... 0.01 freq. 1324.75 E(vib) ... 0.01 freq. 1332.48 E(vib) ... 0.01 freq. 1336.11 E(vib) ... 0.01 freq. 1363.78 E(vib) ... 0.01 freq. 1371.26 E(vib) ... 0.01 freq. 1372.69 E(vib) ... 0.01 freq. 1377.85 E(vib) ... 0.01 freq. 1389.85 E(vib) ... 0.00 freq. 1396.90 E(vib) ... 0.00 freq. 1403.54 E(vib) ... 0.00 freq. 1406.02 E(vib) ... 0.00 freq. 1411.08 E(vib) ... 0.00 freq. 1411.75 E(vib) ... 0.00 freq. 1414.09 E(vib) ... 0.00 freq. 1416.70 E(vib) ... 0.00 freq. 1422.88 E(vib) ... 0.00 freq. 1423.38 E(vib) ... 0.00 freq. 1425.21 E(vib) ... 0.00 freq. 1426.02 E(vib) ... 0.00 freq. 1429.13 E(vib) ... 0.00 freq. 1431.62 E(vib) ... 0.00 freq. 1434.18 E(vib) ... 0.00 freq. 1436.42 E(vib) ... 0.00 freq. 1440.47 E(vib) ... 0.00 freq. 1441.50 E(vib) ... 0.00 freq. 1448.53 E(vib) ... 0.00 freq. 1449.16 E(vib) ... 0.00 freq. 1449.53 E(vib) ... 0.00 freq. 1450.73 E(vib) ... 0.00 freq. 1454.72 E(vib) ... 0.00 freq. 1457.68 E(vib) ... 0.00 freq. 1462.11 E(vib) ... 0.00 freq. 1464.88 E(vib) ... 0.00 freq. 1465.98 E(vib) ... 0.00 freq. 1472.04 E(vib) ... 0.00 freq. 2997.11 E(vib) ... 0.00 freq. 2999.75 E(vib) ... 0.00 freq. 3001.19 E(vib) ... 0.00 freq. 3005.77 E(vib) ... 0.00 freq. 3006.80 E(vib) ... 0.00 freq. 3011.43 E(vib) ... 0.00 freq. 3013.06 E(vib) ... 0.00 freq. 3014.44 E(vib) ... 0.00 freq. 3017.32 E(vib) ... 0.00 freq. 3018.59 E(vib) ... 0.00 freq. 3033.68 E(vib) ... 0.00 freq. 3046.67 E(vib) ... 0.00 freq. 3050.85 E(vib) ... 0.00 freq. 3052.39 E(vib) ... 0.00 freq. 3053.77 E(vib) ... 0.00 freq. 3089.25 E(vib) ... 0.00 freq. 3094.19 E(vib) ... 0.00 freq. 3098.65 E(vib) ... 0.00 freq. 3102.35 E(vib) ... 0.00 freq. 3108.87 E(vib) ... 0.00 freq. 3119.96 E(vib) ... 0.00 freq. 3126.31 E(vib) ... 0.00 freq. 3128.10 E(vib) ... 0.00 freq. 3135.24 E(vib) ... 0.00 freq. 3135.87 E(vib) ... 0.00 freq. 3141.49 E(vib) ... 0.00 freq. 3142.23 E(vib) ... 0.00 freq. 3144.91 E(vib) ... 0.00 freq. 3149.60 E(vib) ... 0.00 freq. 3155.29 E(vib) ... 0.00 freq. 3182.47 E(vib) ... 0.00 freq. 3183.72 E(vib) ... 0.00 freq. 3193.34 E(vib) ... 0.00 freq. 3880.80 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 ... -2545.53953900 Eh Zero point energy ... 0.50254247 Eh 315.35 kcal/mol Thermal vibrational correction ... 0.02097596 Eh 13.16 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 -2545.01318802 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02380850 Eh 14.94 kcal/mol Non-thermal (ZPE) correction 0.50254247 Eh 315.35 kcal/mol ----------------------------------------------------------------------- Total correction 0.52635097 Eh 330.29 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2545.01318802 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2545.01224382 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: 0.010688 0.010087 0.007660 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 ... 0.03503005 Eh 21.98 kcal/mol Rotational entropy ... 0.01612328 Eh 10.12 kcal/mol Translational entropy ... 0.02074084 Eh 13.02 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07358591 Eh 46.18 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2545.01224382 Eh Total entropy correction ... -0.07358591 Eh -46.18 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2545.08582973 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.45370927 Eh 284.71 kcal/mol Timings for individual modules: Sum of individual times ... 3976.373 sec (= 66.273 min) GTO integral calculation ... 1.951 sec (= 0.033 min) 0.0 % SCF iterations ... 183.866 sec (= 3.064 min) 4.6 % Analytical frequency calculation... 3790.556 sec (= 63.176 min) 95.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 6 minutes 21 seconds 464 msec