***************** * 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_O-.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMCS)]++e- Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 0 6 | 12> Fe 0.02364405868899 0.03871374097878 0.03410620692647 newGTO "def2-TZVPP" end | 13> O 0.05004408597714 0.0426087003501 1.77860611309164 newGTO "def2-TZVP" end | 14> N 2.24684604144094 -0.05311247361551 0.09803193295403 newGTO "def2-TZVP" end | 15> N -0.3668335854874 2.2710515214828 0.17267881631802 newGTO "def2-TZVP" end | 16> N -2.25624605325854 -0.03687247341519 -0.03435088710825 newGTO "def2-TZVP" end | 17> N 0.20190681777333 -2.28798063361799 0.01621059635569 newGTO "def2-TZVP" end | 18> S 0.45079766823514 0.11931569807173 -2.42937479082246 newGTO "def2-TZVP" end | 19> C -1.62680706678675 2.20777186498468 0.92201497558694 | 20> C -2.66931437782896 1.35784526613296 0.22420442746918 | 21> C -2.59807469168465 -0.89799031044325 1.11363190226222 | 22> C -2.11008768224155 -2.34302557033764 1.07552794294574 | 23> C -0.61993193057636 -2.66219250549803 1.17897060353192 | 24> C 1.64194631028955 -2.49676229110743 0.26618925995685 | 25> C 2.39997698051227 -1.31270335413327 0.84298395484284 | 26> C 2.68888401359446 1.08271532997603 0.92716438529514 | 27> C 2.139586468844 2.45597714397977 0.5484629553915 | 28> C 0.7229802828295 2.79766931865358 1.00654209120494 | 29> C -0.51354037719808 3.06787538759659 -1.03567833625167 | 30> C -2.90971621834294 -0.49519352619778 -1.25652066619266 | 31> C -0.1781140907408 -3.07736433735002 -1.14933674811277 | 32> C 2.9330224511787 -0.03202179620553 -1.19940611086952 | 33> C 2.12668874853822 -0.55554466355744 -2.37549008949338 | 34> H -2.0470159557463 3.22363951500716 1.07080102610212 | 35> H -1.39068111978714 1.77491897514763 1.90198347130299 | 36> H -2.92033263726238 1.81170573676693 -0.74459873621814 | 37> H -3.60027352400913 1.3726472385599 0.82161017695732 | 38> H -3.70435708890685 -0.92180400372 1.20951805916484 | 39> H -2.18301021014094 -0.40943344850587 2.00413212453118 | 40> H -2.568719736587 -2.81793491213292 1.9612073019224 | 41> H -2.56154506219066 -2.87673824797434 0.22343544699441 | 42> H -0.20323509584712 -2.13307650787145 2.04577212688777 | 43> H -0.51955850874508 -3.75616649648428 1.34438947043886 | 44> H 1.78609634234369 -3.35377699916605 0.95314780687188 | 45> H 2.10136758302686 -2.79445074261435 -0.68517440479879 | 46> H 3.46997940265547 -1.59923650682789 0.90358712058897 | 47> H 2.03564287755444 -1.11546645174441 1.85818355601494 | 48> H 3.79668970510003 1.12479735891598 0.90468749628588 | 49> H 2.38271243000895 0.86618675043272 1.95886207491382 | 50> H 2.25717015025383 2.6438626553804 -0.53232794898496 | 51> H 2.80202570167431 3.18728593058774 1.04132330679892 | 52> H 0.57841777317845 2.39088477177367 2.01606081220737 | 53> H 0.622687932448 3.90105365639724 1.06337317875146 | 54> H -0.8561870845725 4.09487723990073 -0.78786343771769 | 55> H -1.23362390716078 2.60530700813599 -1.72387745222125 | 56> H 0.44472172801666 3.12126040467566 -1.56745222426536 | 57> H -4.01377608717729 -0.42624082850077 -1.17065343636399 | 58> H -2.64326684694749 -1.53720290433893 -1.47186185014451 | 59> H -2.57481230279217 0.11642041758471 -2.10630268561771 | 60> H 0.04892866181949 -4.15299139484143 -0.99374830434968 | 61> H 0.35336701067113 -2.71361066009688 -2.03853580332383 | 62> H -1.25172933856301 -2.97983411490869 -1.35156591283339 | 63> H 3.89587549228357 -0.57680960925036 -1.11874255155599 | 64> H 3.18022784377002 1.01609049272769 -1.41539283778129 | 65> H 2.66858991314886 -0.26557929628568 -3.2921683256707 | 66> H 2.10220981190842 -1.6577797314289 -2.37840956735263 | 67> * | 68> | 69> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.023644 0.038714 0.034106 O 0.050044 0.042609 1.778606 N 2.246846 -0.053112 0.098032 N -0.366834 2.271052 0.172679 N -2.256246 -0.036872 -0.034351 N 0.201907 -2.287981 0.016211 S 0.450798 0.119316 -2.429375 C -1.626807 2.207772 0.922015 C -2.669314 1.357845 0.224204 C -2.598075 -0.897990 1.113632 C -2.110088 -2.343026 1.075528 C -0.619932 -2.662193 1.178971 C 1.641946 -2.496762 0.266189 C 2.399977 -1.312703 0.842984 C 2.688884 1.082715 0.927164 C 2.139586 2.455977 0.548463 C 0.722980 2.797669 1.006542 C -0.513540 3.067875 -1.035678 C -2.909716 -0.495194 -1.256521 C -0.178114 -3.077364 -1.149337 C 2.933022 -0.032022 -1.199406 C 2.126689 -0.555545 -2.375490 H -2.047016 3.223640 1.070801 H -1.390681 1.774919 1.901983 H -2.920333 1.811706 -0.744599 H -3.600274 1.372647 0.821610 H -3.704357 -0.921804 1.209518 H -2.183010 -0.409433 2.004132 H -2.568720 -2.817935 1.961207 H -2.561545 -2.876738 0.223435 H -0.203235 -2.133077 2.045772 H -0.519559 -3.756166 1.344389 H 1.786096 -3.353777 0.953148 H 2.101368 -2.794451 -0.685174 H 3.469979 -1.599237 0.903587 H 2.035643 -1.115466 1.858184 H 3.796690 1.124797 0.904687 H 2.382712 0.866187 1.958862 H 2.257170 2.643863 -0.532328 H 2.802026 3.187286 1.041323 H 0.578418 2.390885 2.016061 H 0.622688 3.901054 1.063373 H -0.856187 4.094877 -0.787863 H -1.233624 2.605307 -1.723877 H 0.444722 3.121260 -1.567452 H -4.013776 -0.426241 -1.170653 H -2.643267 -1.537203 -1.471862 H -2.574812 0.116420 -2.106303 H 0.048929 -4.152991 -0.993748 H 0.353367 -2.713611 -2.038536 H -1.251729 -2.979834 -1.351566 H 3.895875 -0.576810 -1.118743 H 3.180228 1.016090 -1.415393 H 2.668590 -0.265579 -3.292168 H 2.102210 -1.657780 -2.378410 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.044681 0.073158 0.064451 1 O 8.0000 0 15.999 0.094570 0.080519 3.361078 2 N 7.0000 0 14.007 4.245924 -0.100368 0.185254 3 N 7.0000 0 14.007 -0.693215 4.291665 0.326316 4 N 7.0000 0 14.007 -4.263687 -0.069679 -0.064914 5 N 7.0000 0 14.007 0.381549 -4.323657 0.030634 6 S 16.0000 0 32.060 0.851884 0.225474 -4.590853 7 C 6.0000 0 12.011 -3.074220 4.172084 1.742356 8 C 6.0000 0 12.011 -5.044273 2.565956 0.423685 9 C 6.0000 0 12.011 -4.909650 -1.696956 2.104459 10 C 6.0000 0 12.011 -3.987488 -4.427677 2.032453 11 C 6.0000 0 12.011 -1.171502 -5.030815 2.227932 12 C 6.0000 0 12.011 3.102829 -4.718197 0.503025 13 C 6.0000 0 12.011 4.535299 -2.480650 1.593009 14 C 6.0000 0 12.011 5.081254 2.046035 1.752087 15 C 6.0000 0 12.011 4.043232 4.641124 1.036445 16 C 6.0000 0 12.011 1.366235 5.286829 1.902089 17 C 6.0000 0 12.011 -0.970451 5.797444 -1.957148 18 C 6.0000 0 12.011 -5.498567 -0.935780 -2.374480 19 C 6.0000 0 12.011 -0.336587 -5.815376 -2.171932 20 C 6.0000 0 12.011 5.542609 -0.060512 -2.266549 21 C 6.0000 0 12.011 4.018859 -1.049827 -4.489026 22 H 1.0000 0 1.008 -3.868300 6.091796 2.023521 23 H 1.0000 0 1.008 -2.628006 3.354111 3.594228 24 H 1.0000 0 1.008 -5.518629 3.423628 -1.407088 25 H 1.0000 0 1.008 -6.803531 2.593927 1.552618 26 H 1.0000 0 1.008 -7.000220 -1.741957 2.285658 27 H 1.0000 0 1.008 -4.125291 -0.773717 3.787261 28 H 1.0000 0 1.008 -4.854177 -5.325125 3.706145 29 H 1.0000 0 1.008 -4.840619 -5.436247 0.422232 30 H 1.0000 0 1.008 -0.384059 -4.030930 3.865949 31 H 1.0000 0 1.008 -0.981823 -7.098126 2.540528 32 H 1.0000 0 1.008 3.375233 -6.337720 1.801188 33 H 1.0000 0 1.008 3.971009 -5.280747 -1.294792 34 H 1.0000 0 1.008 6.557311 -3.022119 1.707532 35 H 1.0000 0 1.008 3.846808 -2.107926 3.511458 36 H 1.0000 0 1.008 7.174704 2.125559 1.709612 37 H 1.0000 0 1.008 4.502674 1.636856 3.701713 38 H 1.0000 0 1.008 4.265433 4.996176 -1.005954 39 H 1.0000 0 1.008 5.295061 6.023098 1.967816 40 H 1.0000 0 1.008 1.093051 4.518117 3.809803 41 H 1.0000 0 1.008 1.176710 7.371923 2.009484 42 H 1.0000 0 1.008 -1.617959 7.738197 -1.488846 43 H 1.0000 0 1.008 -2.331211 4.923317 -3.257656 44 H 1.0000 0 1.008 0.840402 5.898327 -2.962055 45 H 1.0000 0 1.008 -7.584938 -0.805478 -2.212214 46 H 1.0000 0 1.008 -4.995050 -2.904893 -2.781416 47 H 1.0000 0 1.008 -4.865690 0.220003 -3.980335 48 H 1.0000 0 1.008 0.092462 -7.848016 -1.877912 49 H 1.0000 0 1.008 0.667767 -5.127981 -3.852274 50 H 1.0000 0 1.008 -2.365426 -5.631070 -2.554089 51 H 1.0000 0 1.008 7.362138 -1.090012 -2.114117 52 H 1.0000 0 1.008 6.009760 1.920133 -2.674705 53 H 1.0000 0 1.008 5.042904 -0.501872 -6.221297 54 H 1.0000 0 1.008 3.972601 -3.132750 -4.494543 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.744704002047 0.00000000 0.00000000 N 1 2 0 2.226015635221 87.49339823 0.00000000 N 1 2 3 2.270464076999 86.52470218 257.65377795 N 1 2 3 2.282169707118 92.58969601 175.73376396 N 1 2 3 2.333581919911 90.50064495 83.24048687 S 1 2 3 2.501538628106 169.11718217 347.12573422 C 4 1 2 1.467324833870 97.84218072 299.65592896 C 5 1 2 1.477401050653 104.05159717 79.06485477 C 5 1 2 1.475206843797 103.14844252 323.65658781 C 10 5 1 1.525683497793 117.34335366 296.94053547 C 6 1 2 1.472231057828 101.81370255 36.92334124 C 6 1 2 1.476412155452 102.36882868 280.95440070 C 3 1 2 1.471384309316 98.84687336 59.62444942 C 3 1 2 1.474097348129 106.49064288 305.49718809 C 15 3 1 1.526758191555 116.46520064 308.13420878 C 4 1 2 1.469812414248 105.03327433 54.22510497 C 4 1 2 1.454846440182 120.34173006 179.45167949 C 5 1 2 1.459719292531 118.86419974 199.86202264 C 6 1 2 1.458095722106 121.73576716 160.13108656 C 3 1 2 1.467865238881 116.16123358 182.31214176 C 21 3 1 1.519020657341 115.54696448 334.07453974 H 8 4 1 1.109369136740 110.74783145 182.75484077 H 8 4 1 1.097021120892 106.76109919 64.40459365 H 9 5 1 1.098899023270 107.42621032 100.47383453 H 9 5 1 1.106253885763 110.02483440 215.61786851 H 10 5 1 1.110685369255 108.08898686 175.29200911 H 10 5 1 1.097249733218 106.49873621 58.94940062 H 11 10 5 1.104676500662 104.73606642 186.07560267 H 11 10 5 1.102145457658 110.30055876 297.40126270 H 12 6 1 1.097699809561 106.81215089 303.47925804 H 12 6 1 1.110953337586 108.50933044 186.30238767 H 13 6 1 1.107775016305 109.95715639 140.00940064 H 13 6 1 1.097624317616 107.44842218 254.76916445 H 14 3 1 1.109359803979 110.43517718 174.61302424 H 14 3 1 1.096481629788 106.27165546 292.02971170 H 15 3 1 1.108832520190 108.50779022 185.18236183 H 15 3 1 1.097736665653 107.03806841 69.12982674 H 16 15 3 1.103284127735 110.96620814 310.89690525 H 16 15 3 1.102973075171 105.63184845 197.49032820 H 17 4 1 1.097952656006 106.93353607 293.00414138 H 17 4 1 1.109389618139 108.56507406 176.67510601 H 18 4 1 1.110653769023 110.62435005 171.05572585 H 18 4 1 1.098229401820 110.84880107 49.91003083 H 18 4 1 1.097223628215 109.94514768 292.02719646 H 19 5 1 1.109538575106 111.17081817 183.24589220 H 19 5 1 1.096882234862 110.72597048 62.66186580 H 19 5 1 1.099255079324 109.64343400 304.05499723 H 20 6 1 1.110283631389 111.04906227 175.74968751 H 20 6 1 1.097936181507 109.99046890 54.24957762 H 20 6 1 1.096840225242 110.75376126 295.98162556 H 21 3 1 1.109227816911 109.53874733 208.71671770 H 21 3 1 1.098316959052 107.02248924 93.38718273 H 22 21 3 1.103646580706 106.97083542 167.22565551 H 22 21 3 1.102510719465 111.00165273 282.12784263 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.297012748626 0.00000000 0.00000000 N 1 2 0 4.206559920394 87.49339823 0.00000000 N 1 2 3 4.290555302433 86.52470218 257.65377795 N 1 2 3 4.312675737584 92.58969601 175.73376396 N 1 2 3 4.409830739701 90.50064495 83.24048687 S 1 2 3 4.727222920545 169.11718217 347.12573422 C 4 1 2 2.772842085516 97.84218072 299.65592896 C 5 1 2 2.791883375701 104.05159717 79.06485477 C 5 1 2 2.787736925664 103.14844252 323.65658781 C 10 5 1 2.883123977872 117.34335366 296.94053547 C 6 1 2 2.782113505148 101.81370255 36.92334124 C 6 1 2 2.790014634597 102.36882868 280.95440070 C 3 1 2 2.780513382356 98.84687336 59.62444942 C 3 1 2 2.785640282704 106.49064288 305.49718809 C 15 3 1 2.885154854760 116.46520064 308.13420878 C 4 1 2 2.777542931167 105.03327433 54.22510497 C 4 1 2 2.749261338853 120.34173006 179.45167949 C 5 1 2 2.758469695284 118.86419974 199.86202264 C 6 1 2 2.755401591822 121.73576716 160.13108656 C 3 1 2 2.773863302988 116.16123358 182.31214176 C 21 3 1 2.870533034144 115.54696448 334.07453974 H 8 4 1 2.096403849863 110.74783145 182.75484077 H 8 4 1 2.073069481613 106.76109919 64.40459365 H 9 5 1 2.076618202814 107.42621032 100.47383453 H 9 5 1 2.090516878678 110.02483440 215.61786851 H 10 5 1 2.098891168845 108.08898686 175.29200911 H 10 5 1 2.073501496300 106.49873621 58.94940062 H 11 10 5 2.087536052830 104.73606642 186.07560267 H 11 10 5 2.082753074720 110.30055876 297.40126270 H 12 6 1 2.074352017327 106.81215089 303.47925804 H 12 6 1 2.099397555603 108.50933044 186.30238767 H 13 6 1 2.093391398817 109.95715639 140.00940064 H 13 6 1 2.074209358226 107.44842218 254.76916445 H 14 3 1 2.096386213500 110.43517718 174.61302424 H 14 3 1 2.072049991175 106.27165546 292.02971170 H 15 3 1 2.095389791545 108.50779022 185.18236183 H 15 3 1 2.074421665248 107.03806841 69.12982674 H 16 15 3 2.084904849321 110.96620814 310.89690525 H 16 15 3 2.084317045162 105.63184845 197.49032820 H 17 4 1 2.074829827863 106.93353607 293.00414138 H 17 4 1 2.096442554098 108.56507406 176.67510601 H 18 4 1 2.098831453062 110.62435005 171.05572585 H 18 4 1 2.075352801660 110.84880107 49.91003083 H 18 4 1 2.073452164993 109.94514768 292.02719646 H 19 5 1 2.096724041972 111.17081817 183.24589220 H 19 5 1 2.072807025054 110.72597048 62.66186580 H 19 5 1 2.077291051243 109.64343400 304.05499723 H 20 6 1 2.098131994301 111.04906227 175.74968751 H 20 6 1 2.074798695571 109.99046890 54.24957762 H 20 6 1 2.072727638376 110.75376126 295.98162556 H 21 3 1 2.096136794088 109.53874733 208.71671770 H 21 3 1 2.075518260849 107.02248924 93.38718273 H 22 21 3 2.085589786173 106.97083542 167.22565551 H 22 21 3 2.083443319501 111.00165273 282.12784263 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type S : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6S basis set group => 4 Atom 7C basis set group => 5 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54H basis set group => 6 ------------------------------- 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 N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type S : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 6 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6S basis set group => 4 Atom 7C basis set group => 5 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54H basis set group => 6 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 478 # of primitive gaussian functions ... 896 # of contracted shells ... 242 # of contracted basis functions ... 532 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 806 # of primitive gaussian functions ... 2112 # of contracted shells ... 505 # of contracted aux-basis functions ... 1483 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.79 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) 25673 of 29403 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.010 sec) Shell pair data done in ( 0.019 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.243 sec ( 0.021 min) One electron matrix time ... 0.372 sec ( 0.006 min) = 29.9% Schwartz matrix evaluation time ... 0.437 sec ( 0.007 min) = 35.1% Two index repulsion integral time ... 0.083 sec ( 0.001 min) = 6.7% Cholesky decomposition of V ... 0.301 sec ( 0.005 min) = 24.2% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1483 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 008_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 6 Number of Electrons NEL .... 201 Basis Dimension Dim .... 532 Nuclear Repulsion ENuc .... 3080.8037846742 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 ... 2.357e-04 Time for diagonalization ... 0.207 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.061 sec Total time needed ... 0.269 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) ... 64284 ( 0.0 sec) # of grid points (after weights+screening) ... 55140 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 55140 Total number of batches ... 892 Average number of points per batch ... 61 Average number of grid points per atom ... 1003 Average number of shells per batch ... 188.98 (78.09%) Average number of basis functions per batch ... 430.53 (80.93%) Average number of large shells per batch ... 138.21 (73.13%) Average number of large basis fcns per batch ... 306.32 (71.15%) Maximum spatial batch extension ... 4.27, 3.07, 13.76 au Average spatial batch extension ... 0.10, 0.10, 0.12 au Time for grid setup = 0.328 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 = 201.005583071 EX = -175.812801962 EC = -7.196272224 EX+EC = -183.009074186 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 ( 1.0 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 23876 ( 0.0 sec) # of grid points (after weights+screening) ... 20667 ( 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 ... 20667 Total number of batches ... 353 Average number of points per batch ... 58 Average number of grid points per atom ... 376 Average number of shells per batch ... 192.38 (79.49%) Average number of basis functions per batch ... 442.21 (83.12%) Average number of large shells per batch ... 142.08 (73.86%) Average number of large basis fcns per batch ... 320.00 (72.36%) Maximum spatial batch extension ... 4.05, 4.18, 15.09 au Average spatial batch extension ... 0.13, 0.12, 0.19 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 30632 ( 0.0 sec) # of grid points (after weights+screening) ... 26462 ( 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 ... 26462 Total number of batches ... 442 Average number of points per batch ... 59 Average number of grid points per atom ... 481 Average number of shells per batch ... 191.86 (79.28%) Average number of basis functions per batch ... 440.62 (82.82%) Average number of large shells per batch ... 141.79 (73.90%) Average number of large basis fcns per batch ... 318.21 (72.22%) Maximum spatial batch extension ... 3.57, 3.69, 16.01 au Average spatial batch extension ... 0.13, 0.12, 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) ... 55608 ( 0.0 sec) # of grid points (after weights+screening) ... 47831 ( 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 ... 47831 Total number of batches ... 778 Average number of points per batch ... 61 Average number of grid points per atom ... 870 Average number of shells per batch ... 190.74 (78.82%) Average number of basis functions per batch ... 435.66 (81.89%) Average number of large shells per batch ... 140.28 (73.55%) Average number of large basis fcns per batch ... 313.00 (71.85%) Maximum spatial batch extension ... 4.51, 3.20, 15.80 au Average spatial batch extension ... 0.11, 0.11, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.107 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for S used is 4.0818 Bohr (= 2.1600 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1378 GEPOL Volume ... 2705.7749 GEPOL Surface-area ... 1102.2215 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 -2544.4299220246 0.000000000000 0.03893145 0.00037532 0.1673507 0.111195316 1 -2544.7475294411 -0.317607416491 0.04316244 0.00043637 0.1145426 0.078191534 2 -2544.9391927780 -0.191663336919 0.04283971 0.00056813 0.0912190 0.043296936 3 -2545.0084025178 -0.069209739826 0.05077055 0.00055131 0.0593228 0.022120199 4 -2545.0183183878 -0.009915869987 0.03696391 0.00030920 0.0288866 0.012011707 5 -2545.0310416043 -0.012723216506 0.01625916 0.00017199 0.0146565 0.006312914 6 -2545.0348376263 -0.003796022027 0.01915700 0.00019214 0.0069510 0.004336073 7 -2545.0374830219 -0.002645395608 0.01167486 0.00010533 0.0189663 0.006888621 8 -2545.0399561604 -0.002473138486 0.00849204 0.00008360 0.0090993 0.004289694 9 -2545.0409524485 -0.000996288093 0.00779814 0.00004995 0.0027984 0.001753766 10 -2545.0410852190 -0.000132770496 0.00258727 0.00002274 0.0012664 0.001068898 11 -2545.0411879883 -0.000102769290 0.00075579 0.00000834 0.0006478 0.000408322 12 -2545.0411934540 -0.000005465730 0.00062337 0.00000693 0.0006626 0.000328823 13 -2545.0412013219 -0.000007867843 0.00046054 0.00000425 0.0003732 0.000213241 14 -2545.0412019226 -0.000000600674 0.00036885 0.00000292 0.0005254 0.000217645 *** 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 15 -2545.04120548 -0.0000035577 0.000153 0.000153 0.000409 0.000003 *** Restarting incremental Fock matrix formation *** 16 -2545.04121432 -0.0000088418 0.000133 0.000619 0.000736 0.000005 17 -2545.04121291 0.0000014094 0.000230 0.000343 0.000484 0.000003 18 -2545.04121481 -0.0000018934 0.000103 0.000511 0.000281 0.000002 19 -2545.04121369 0.0000011176 0.000386 0.000362 0.000202 0.000001 20 -2545.04121483 -0.0000011408 0.000025 0.000057 0.000066 0.000001 21 -2545.04121479 0.0000000400 0.000031 0.000029 0.000041 0.000001 22 -2545.04121486 -0.0000000667 0.000003 0.000017 0.000006 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 23 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) ... 252728 ( 0.0 sec) # of grid points (after weights+screening) ... 211064 ( 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 ... 211064 Total number of batches ... 3324 Average number of points per batch ... 63 Average number of grid points per atom ... 3838 Average number of shells per batch ... 182.65 (75.48%) Average number of basis functions per batch ... 412.26 (77.49%) Average number of large shells per batch ... 130.85 (71.64%) Average number of large basis fcns per batch ... 285.67 (69.29%) Maximum spatial batch extension ... 3.96, 3.33, 14.97 au Average spatial batch extension ... 0.07, 0.07, 0.07 au Final grid set up in 1.4 sec Final integration ... done ( 1.5 sec) Change in XC energy ... 0.000907400 Integrated number of electrons ... 200.999834080 Previous integrated no of electrons ... 201.011601598 Old exchange energy = -23.622478629 Eh New exchange energy = -23.622161588 Eh Exchange energy change after final integration = 0.000317041 Eh Total energy after final integration = -2545.039990460 Eh Final COS-X integration done in = 11.424 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2545.03999046 Eh -69254.05895 eV Components: Nuclear Repulsion : 3080.80378467 Eh 83832.93296 eV Electronic Energy : -5625.84377513 Eh -153086.99191 eV One Electron Energy: -9638.08799199 Eh -262265.70759 eV Two Electron Energy: 4012.24421686 Eh 109178.71568 eV CPCM Dielectric : -0.02882960 Eh -0.78449 eV Virial components: Potential Energy : -5081.63093466 Eh -138278.20766 eV Kinetic Energy : 2536.59094420 Eh 69024.14871 eV Virial Ratio : 2.00333087 DFT components: N(Alpha) : 102.999920076084 electrons N(Beta) : 97.999914004193 electrons N(Total) : 200.999834080276 electrons E(X) : -177.277532630015 Eh E(C) : -8.397420344353 Eh E(XC) : -185.674952974367 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.04095672 Charge-correction : -0.00117534 Eh -0.03198 eV Free-energy (cav+disp) : 0.00543212 Eh 0.14782 eV Corrected G(solv) : -2545.03573367 Eh -69253.94312 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -4.4854e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.2204e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6447e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.1714e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.0055e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (008_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (008_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (008_Freq_O-.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.766457 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.016457 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.381319 -6949.2790 1 1.0000 -88.357500 -2404.3298 2 1.0000 -29.875470 -812.9529 3 1.0000 -25.779296 -701.4903 4 1.0000 -25.778447 -701.4672 5 1.0000 -25.766793 -701.1501 6 1.0000 -18.841366 -512.6996 7 1.0000 -14.183722 -385.9587 8 1.0000 -14.178525 -385.8173 9 1.0000 -14.178456 -385.8154 10 1.0000 -14.178288 -385.8108 11 1.0000 -10.066397 -273.9206 12 1.0000 -10.065487 -273.8958 13 1.0000 -10.060643 -273.7640 14 1.0000 -10.060512 -273.7605 15 1.0000 -10.060254 -273.7534 16 1.0000 -10.059763 -273.7401 17 1.0000 -10.059243 -273.7259 18 1.0000 -10.059234 -273.7257 19 1.0000 -10.057285 -273.6726 20 1.0000 -10.055631 -273.6276 21 1.0000 -10.051648 -273.5192 22 1.0000 -10.051224 -273.5077 23 1.0000 -10.045037 -273.3394 24 1.0000 -10.037621 -273.1376 25 1.0000 -10.036329 -273.1024 26 1.0000 -7.755975 -211.0508 27 1.0000 -5.746633 -156.3738 28 1.0000 -5.740825 -156.2158 29 1.0000 -5.739768 -156.1870 30 1.0000 -3.470067 -94.4253 31 1.0000 -2.270862 -61.7933 32 1.0000 -2.269282 -61.7503 33 1.0000 -2.246572 -61.1323 34 1.0000 -0.918850 -25.0032 35 1.0000 -0.912195 -24.8221 36 1.0000 -0.901425 -24.5290 37 1.0000 -0.895302 -24.3624 38 1.0000 -0.796733 -21.6802 39 1.0000 -0.754766 -20.5382 40 1.0000 -0.742005 -20.1910 41 1.0000 -0.732422 -19.9302 42 1.0000 -0.718844 -19.5607 43 1.0000 -0.697535 -18.9809 44 1.0000 -0.669536 -18.2190 45 1.0000 -0.662212 -18.0197 46 1.0000 -0.644051 -17.5255 47 1.0000 -0.629053 -17.1174 48 1.0000 -0.623768 -16.9736 49 1.0000 -0.585354 -15.9283 50 1.0000 -0.574757 -15.6399 51 1.0000 -0.556961 -15.1557 52 1.0000 -0.542416 -14.7599 53 1.0000 -0.533551 -14.5187 54 1.0000 -0.519523 -14.1369 55 1.0000 -0.486698 -13.2437 56 1.0000 -0.480500 -13.0751 57 1.0000 -0.475567 -12.9408 58 1.0000 -0.468290 -12.7428 59 1.0000 -0.467605 -12.7242 60 1.0000 -0.461670 -12.5627 61 1.0000 -0.454498 -12.3675 62 1.0000 -0.443687 -12.0733 63 1.0000 -0.438589 -11.9346 64 1.0000 -0.433354 -11.7922 65 1.0000 -0.416619 -11.3368 66 1.0000 -0.414356 -11.2752 67 1.0000 -0.404494 -11.0068 68 1.0000 -0.400764 -10.9054 69 1.0000 -0.393311 -10.7025 70 1.0000 -0.387671 -10.5491 71 1.0000 -0.384726 -10.4689 72 1.0000 -0.374078 -10.1792 73 1.0000 -0.368887 -10.0379 74 1.0000 -0.364507 -9.9188 75 1.0000 -0.359407 -9.7800 76 1.0000 -0.351797 -9.5729 77 1.0000 -0.348338 -9.4788 78 1.0000 -0.346216 -9.4210 79 1.0000 -0.342348 -9.3158 80 1.0000 -0.340738 -9.2719 81 1.0000 -0.336927 -9.1682 82 1.0000 -0.334462 -9.1012 83 1.0000 -0.331164 -9.0114 84 1.0000 -0.322659 -8.7800 85 1.0000 -0.321886 -8.7590 86 1.0000 -0.320394 -8.7184 87 1.0000 -0.318737 -8.6733 88 1.0000 -0.317256 -8.6330 89 1.0000 -0.310722 -8.4552 90 1.0000 -0.304417 -8.2836 91 1.0000 -0.303919 -8.2701 92 1.0000 -0.301844 -8.2136 93 1.0000 -0.292760 -7.9664 94 1.0000 -0.276596 -7.5266 95 1.0000 -0.250840 -6.8257 96 1.0000 -0.241775 -6.5790 97 1.0000 -0.205426 -5.5899 98 1.0000 -0.190708 -5.1894 99 1.0000 -0.189382 -5.1534 100 1.0000 -0.188015 -5.1162 101 1.0000 -0.171011 -4.6534 102 1.0000 -0.136456 -3.7132 103 0.0000 0.042599 1.1592 104 0.0000 0.048105 1.3090 105 0.0000 0.054743 1.4896 106 0.0000 0.064915 1.7664 107 0.0000 0.066627 1.8130 108 0.0000 0.073205 1.9920 109 0.0000 0.077455 2.1076 110 0.0000 0.082476 2.2443 111 0.0000 0.088850 2.4177 112 0.0000 0.091525 2.4905 113 0.0000 0.099700 2.7130 114 0.0000 0.100166 2.7257 115 0.0000 0.102303 2.7838 116 0.0000 0.107794 2.9332 117 0.0000 0.109920 2.9911 118 0.0000 0.115064 3.1311 119 0.0000 0.117471 3.1966 120 0.0000 0.122164 3.3243 121 0.0000 0.127308 3.4642 122 0.0000 0.132279 3.5995 123 0.0000 0.134163 3.6508 124 0.0000 0.137754 3.7485 125 0.0000 0.138290 3.7631 126 0.0000 0.144415 3.9297 127 0.0000 0.147306 4.0084 128 0.0000 0.149354 4.0641 129 0.0000 0.152527 4.1505 130 0.0000 0.154166 4.1951 131 0.0000 0.160475 4.3668 132 0.0000 0.165332 4.4989 133 0.0000 0.166521 4.5313 134 0.0000 0.169800 4.6205 135 0.0000 0.171825 4.6756 136 0.0000 0.175913 4.7868 137 0.0000 0.184323 5.0157 138 0.0000 0.192202 5.2301 139 0.0000 0.197602 5.3770 140 0.0000 0.202392 5.5074 141 0.0000 0.203712 5.5433 142 0.0000 0.208070 5.6619 143 0.0000 0.210957 5.7404 144 0.0000 0.216838 5.9005 145 0.0000 0.220584 6.0024 146 0.0000 0.223423 6.0796 147 0.0000 0.232726 6.3328 148 0.0000 0.238693 6.4952 149 0.0000 0.240346 6.5401 150 0.0000 0.246969 6.7204 151 0.0000 0.250293 6.8108 152 0.0000 0.255178 6.9437 153 0.0000 0.257470 7.0061 154 0.0000 0.261331 7.1112 155 0.0000 0.269720 7.3395 156 0.0000 0.278210 7.5705 157 0.0000 0.290345 7.9007 158 0.0000 0.294227 8.0063 159 0.0000 0.299756 8.1568 160 0.0000 0.308949 8.4069 161 0.0000 0.314077 8.5465 162 0.0000 0.318923 8.6783 163 0.0000 0.339113 9.2277 164 0.0000 0.353978 9.6322 165 0.0000 0.362076 9.8526 166 0.0000 0.368576 10.0295 167 0.0000 0.389319 10.5939 168 0.0000 0.402069 10.9409 169 0.0000 0.407392 11.0857 170 0.0000 0.420880 11.4527 171 0.0000 0.429752 11.6941 172 0.0000 0.432572 11.7709 173 0.0000 0.437378 11.9017 174 0.0000 0.442120 12.0307 175 0.0000 0.444266 12.0891 176 0.0000 0.460038 12.5183 177 0.0000 0.461384 12.5549 178 0.0000 0.468094 12.7375 179 0.0000 0.474166 12.9027 180 0.0000 0.485404 13.2085 181 0.0000 0.487272 13.2594 182 0.0000 0.490418 13.3450 183 0.0000 0.500808 13.6277 184 0.0000 0.503831 13.7100 185 0.0000 0.507297 13.8042 186 0.0000 0.514526 14.0010 187 0.0000 0.525429 14.2976 188 0.0000 0.534074 14.5329 189 0.0000 0.542170 14.7532 190 0.0000 0.545209 14.8359 191 0.0000 0.550594 14.9824 192 0.0000 0.557799 15.1785 193 0.0000 0.564683 15.3658 194 0.0000 0.571955 15.5637 195 0.0000 0.578428 15.7398 196 0.0000 0.580695 15.8015 197 0.0000 0.586018 15.9464 198 0.0000 0.588530 16.0147 199 0.0000 0.596019 16.2185 200 0.0000 0.601093 16.3566 201 0.0000 0.607183 16.5223 202 0.0000 0.615858 16.7584 203 0.0000 0.617736 16.8095 204 0.0000 0.621834 16.9210 205 0.0000 0.627940 17.0871 206 0.0000 0.632034 17.1985 207 0.0000 0.637115 17.3368 208 0.0000 0.641138 17.4462 209 0.0000 0.646705 17.5977 210 0.0000 0.649237 17.6666 211 0.0000 0.652225 17.7479 212 0.0000 0.655275 17.8310 213 0.0000 0.659509 17.9461 214 0.0000 0.662878 18.0378 215 0.0000 0.663786 18.0625 216 0.0000 0.669214 18.2103 217 0.0000 0.671853 18.2821 218 0.0000 0.673500 18.3269 219 0.0000 0.676733 18.4148 220 0.0000 0.679328 18.4855 221 0.0000 0.683001 18.5854 222 0.0000 0.688675 18.7398 223 0.0000 0.690780 18.7971 224 0.0000 0.693784 18.8788 225 0.0000 0.698599 19.0098 226 0.0000 0.702139 19.1062 227 0.0000 0.706111 19.2143 228 0.0000 0.708669 19.2839 229 0.0000 0.714962 19.4551 230 0.0000 0.719235 19.5714 231 0.0000 0.723206 19.6794 232 0.0000 0.725323 19.7370 233 0.0000 0.729157 19.8414 234 0.0000 0.730424 19.8759 235 0.0000 0.736015 20.0280 236 0.0000 0.738955 20.1080 237 0.0000 0.744897 20.2697 238 0.0000 0.749145 20.3853 239 0.0000 0.754326 20.5263 240 0.0000 0.756866 20.5954 241 0.0000 0.761164 20.7123 242 0.0000 0.767108 20.8741 243 0.0000 0.775089 21.0913 244 0.0000 0.783054 21.3080 245 0.0000 0.786185 21.3932 246 0.0000 0.790744 21.5172 247 0.0000 0.797965 21.7137 248 0.0000 0.802203 21.8290 249 0.0000 0.809286 22.0218 250 0.0000 0.814046 22.1513 251 0.0000 0.818473 22.2718 252 0.0000 0.825749 22.4698 253 0.0000 0.840264 22.8648 254 0.0000 0.846108 23.0238 255 0.0000 0.850423 23.1412 256 0.0000 0.859680 23.3931 257 0.0000 0.881368 23.9832 258 0.0000 0.884455 24.0672 259 0.0000 0.889370 24.2010 260 0.0000 0.900021 24.4908 261 0.0000 0.909229 24.7414 262 0.0000 0.936364 25.4798 263 0.0000 0.944409 25.6987 264 0.0000 0.957168 26.0459 265 0.0000 0.962397 26.1882 266 0.0000 0.977768 26.6064 267 0.0000 0.989748 26.9324 268 0.0000 1.004318 27.3289 269 0.0000 1.008457 27.4415 270 0.0000 1.013663 27.5832 271 0.0000 1.026092 27.9214 272 0.0000 1.046059 28.4647 273 0.0000 1.058102 28.7924 274 0.0000 1.069934 29.1144 275 0.0000 1.085603 29.5408 276 0.0000 1.091613 29.7043 277 0.0000 1.095877 29.8203 278 0.0000 1.103308 30.0225 279 0.0000 1.119067 30.4514 280 0.0000 1.142081 31.0776 281 0.0000 1.149008 31.2661 282 0.0000 1.157919 31.5086 283 0.0000 1.162661 31.6376 284 0.0000 1.186288 32.2805 285 0.0000 1.197830 32.5946 286 0.0000 1.217660 33.1342 287 0.0000 1.226113 33.3642 288 0.0000 1.233376 33.5619 289 0.0000 1.245961 33.9043 290 0.0000 1.255870 34.1740 291 0.0000 1.262620 34.3576 292 0.0000 1.281270 34.8651 293 0.0000 1.295968 35.2651 294 0.0000 1.317462 35.8500 295 0.0000 1.319606 35.9083 296 0.0000 1.330858 36.2145 297 0.0000 1.344341 36.5814 298 0.0000 1.370097 37.2822 299 0.0000 1.387917 37.7671 300 0.0000 1.416317 38.5399 301 0.0000 1.434979 39.0478 302 0.0000 1.450855 39.4798 303 0.0000 1.465433 39.8765 304 0.0000 1.478630 40.2356 305 0.0000 1.485352 40.4185 306 0.0000 1.523908 41.4677 307 0.0000 1.532985 41.7146 308 0.0000 1.554183 42.2915 309 0.0000 1.578881 42.9635 310 0.0000 1.593951 43.3736 311 0.0000 1.603134 43.6235 312 0.0000 1.611925 43.8627 313 0.0000 1.613197 43.8973 314 0.0000 1.625547 44.2334 315 0.0000 1.629724 44.3470 316 0.0000 1.632051 44.4104 317 0.0000 1.643808 44.7303 318 0.0000 1.650060 44.9004 319 0.0000 1.662400 45.2362 320 0.0000 1.670591 45.4591 321 0.0000 1.689301 45.9682 322 0.0000 1.693905 46.0935 323 0.0000 1.703857 46.3643 324 0.0000 1.710090 46.5339 325 0.0000 1.724525 46.9267 326 0.0000 1.727901 47.0186 327 0.0000 1.740340 47.3571 328 0.0000 1.746762 47.5318 329 0.0000 1.767676 48.1009 330 0.0000 1.773517 48.2598 331 0.0000 1.793128 48.7935 332 0.0000 1.797089 48.9013 333 0.0000 1.820494 49.5382 334 0.0000 1.826541 49.7027 335 0.0000 1.830820 49.8191 336 0.0000 1.836456 49.9725 337 0.0000 1.858516 50.5728 338 0.0000 1.870516 50.8993 339 0.0000 1.884158 51.2706 340 0.0000 1.888042 51.3762 341 0.0000 1.895340 51.5748 342 0.0000 1.901579 51.7446 343 0.0000 1.906257 51.8719 344 0.0000 1.913643 52.0729 345 0.0000 1.919961 52.2448 346 0.0000 1.949819 53.0573 347 0.0000 1.951920 53.1144 348 0.0000 1.958317 53.2885 349 0.0000 1.968787 53.5734 350 0.0000 1.978534 53.8387 351 0.0000 1.995955 54.3127 352 0.0000 2.001356 54.4597 353 0.0000 2.004629 54.5487 354 0.0000 2.009389 54.6782 355 0.0000 2.022013 55.0218 356 0.0000 2.036287 55.4102 357 0.0000 2.038692 55.4756 358 0.0000 2.046949 55.7003 359 0.0000 2.066158 56.2230 360 0.0000 2.071852 56.3780 361 0.0000 2.073149 56.4133 362 0.0000 2.080834 56.6224 363 0.0000 2.084472 56.7214 364 0.0000 2.098359 57.0993 365 0.0000 2.109209 57.3945 366 0.0000 2.122650 57.7602 367 0.0000 2.129528 57.9474 368 0.0000 2.137966 58.1770 369 0.0000 2.142934 58.3122 370 0.0000 2.147597 58.4391 371 0.0000 2.161435 58.8156 372 0.0000 2.170767 59.0696 373 0.0000 2.180113 59.3239 374 0.0000 2.188322 59.5473 375 0.0000 2.191930 59.6454 376 0.0000 2.200517 59.8791 377 0.0000 2.208941 60.1083 378 0.0000 2.218386 60.3654 379 0.0000 2.223236 60.4973 380 0.0000 2.230812 60.7035 381 0.0000 2.240020 60.9540 382 0.0000 2.250744 61.2459 383 0.0000 2.258069 61.4452 384 0.0000 2.281780 62.0904 385 0.0000 2.286389 62.2158 386 0.0000 2.296288 62.4852 387 0.0000 2.306999 62.7766 388 0.0000 2.309803 62.8529 389 0.0000 2.324339 63.2485 390 0.0000 2.329577 63.3910 391 0.0000 2.340545 63.6895 392 0.0000 2.352910 64.0259 393 0.0000 2.360607 64.2354 394 0.0000 2.367275 64.4168 395 0.0000 2.379694 64.7548 396 0.0000 2.384967 64.8983 397 0.0000 2.406747 65.4909 398 0.0000 2.414628 65.7054 399 0.0000 2.418051 65.7985 400 0.0000 2.430590 66.1397 401 0.0000 2.449861 66.6641 402 0.0000 2.466427 67.1149 403 0.0000 2.469616 67.2017 404 0.0000 2.490593 67.7725 405 0.0000 2.493383 67.8484 406 0.0000 2.511618 68.3446 407 0.0000 2.523124 68.6577 408 0.0000 2.554457 69.5103 409 0.0000 2.573953 70.0408 410 0.0000 2.579734 70.1981 411 0.0000 2.592554 70.5470 412 0.0000 2.610357 71.0314 413 0.0000 2.619904 71.2912 414 0.0000 2.639288 71.8187 415 0.0000 2.645766 71.9950 416 0.0000 2.667968 72.5991 417 0.0000 2.678261 72.8792 418 0.0000 2.688984 73.1710 419 0.0000 2.734382 74.4063 420 0.0000 2.739035 74.5329 421 0.0000 2.764850 75.2354 422 0.0000 2.777084 75.5683 423 0.0000 2.834560 77.1323 424 0.0000 2.866554 78.0029 425 0.0000 2.898060 78.8602 426 0.0000 2.914438 79.3059 427 0.0000 2.927992 79.6747 428 0.0000 2.939732 79.9942 429 0.0000 2.950227 80.2797 430 0.0000 2.978008 81.0357 431 0.0000 2.991502 81.4029 432 0.0000 3.023053 82.2614 433 0.0000 3.042710 82.7964 434 0.0000 3.058229 83.2186 435 0.0000 3.094811 84.2141 436 0.0000 3.100477 84.3683 437 0.0000 3.147792 85.6558 438 0.0000 3.211452 87.3881 439 0.0000 3.444075 93.7181 440 0.0000 3.562444 96.9390 441 0.0000 3.609313 98.2144 442 0.0000 3.677662 100.0743 443 0.0000 3.695574 100.5617 444 0.0000 3.797019 103.3221 445 0.0000 3.857161 104.9587 446 0.0000 3.932195 107.0005 447 0.0000 4.050535 110.2207 448 0.0000 4.076507 110.9274 449 0.0000 4.093931 111.4015 450 0.0000 4.112571 111.9087 451 0.0000 4.122517 112.1794 452 0.0000 4.153584 113.0248 453 0.0000 4.161226 113.2327 454 0.0000 4.189433 114.0003 455 0.0000 4.203642 114.3869 456 0.0000 4.222492 114.8998 457 0.0000 4.244834 115.5078 458 0.0000 4.247212 115.5725 459 0.0000 4.252302 115.7110 460 0.0000 4.258136 115.8698 461 0.0000 4.270512 116.2065 462 0.0000 4.278906 116.4349 463 0.0000 4.287787 116.6766 464 0.0000 4.293139 116.8222 465 0.0000 4.301731 117.0560 466 0.0000 4.305727 117.1648 467 0.0000 4.319912 117.5508 468 0.0000 4.324617 117.6788 469 0.0000 4.330216 117.8312 470 0.0000 4.345479 118.2465 471 0.0000 4.633753 126.0908 472 0.0000 4.641727 126.3078 473 0.0000 4.677606 127.2841 474 0.0000 4.700124 127.8969 475 0.0000 4.723082 128.5216 476 0.0000 4.748687 129.2184 477 0.0000 4.765133 129.6659 478 0.0000 4.772847 129.8758 479 0.0000 4.796481 130.5189 480 0.0000 4.817826 131.0997 481 0.0000 4.825705 131.3141 482 0.0000 4.888227 133.0154 483 0.0000 4.986694 135.6949 484 0.0000 5.010862 136.3525 485 0.0000 5.035385 137.0198 486 0.0000 5.056941 137.6064 487 0.0000 5.077812 138.1743 488 0.0000 5.088361 138.4613 489 0.0000 5.090235 138.5123 490 0.0000 5.099660 138.7688 491 0.0000 5.105746 138.9344 492 0.0000 5.120862 139.3458 493 0.0000 5.149231 140.1177 494 0.0000 5.150443 140.1507 495 0.0000 5.188614 141.1894 496 0.0000 5.200661 141.5172 497 0.0000 5.203164 141.5853 498 0.0000 5.313915 144.5990 499 0.0000 5.319178 144.7422 500 0.0000 5.346426 145.4836 501 0.0000 5.542247 150.8122 502 0.0000 6.352088 172.8491 503 0.0000 6.441114 175.2716 504 0.0000 6.494968 176.7371 505 0.0000 6.600862 179.6186 506 0.0000 6.916999 188.2211 507 0.0000 8.365980 227.6499 508 0.0000 8.375077 227.8974 509 0.0000 8.375770 227.9163 510 0.0000 8.381803 228.0805 511 0.0000 8.384880 228.1642 512 0.0000 8.407568 228.7816 513 0.0000 8.435340 229.5373 514 0.0000 8.442895 229.7429 515 0.0000 8.535370 232.2592 516 0.0000 8.939740 243.2627 517 0.0000 9.058639 246.4981 518 0.0000 9.083316 247.1696 519 0.0000 9.096886 247.5389 520 0.0000 9.112450 247.9624 521 0.0000 9.129745 248.4330 522 0.0000 9.169888 249.5253 523 0.0000 9.234226 251.2761 524 0.0000 9.274015 252.3588 525 0.0000 9.588460 260.9153 526 0.0000 19.017324 517.4877 527 0.0000 32.066922 872.5853 528 0.0000 32.143909 874.6802 529 0.0000 32.233575 877.1202 530 0.0000 32.260891 877.8635 531 0.0000 43.927176 1195.3192 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.379500 -6949.2295 1 1.0000 -88.357043 -2404.3174 2 1.0000 -29.787472 -810.5583 3 1.0000 -25.707722 -699.5427 4 1.0000 -25.707109 -699.5260 5 1.0000 -25.700661 -699.3505 6 1.0000 -18.823246 -512.2066 7 1.0000 -14.181848 -385.9077 8 1.0000 -14.176575 -385.7642 9 1.0000 -14.176337 -385.7577 10 1.0000 -14.176177 -385.7534 11 1.0000 -10.066412 -273.9210 12 1.0000 -10.065503 -273.8963 13 1.0000 -10.060661 -273.7645 14 1.0000 -10.060482 -273.7596 15 1.0000 -10.060251 -273.7533 16 1.0000 -10.059780 -273.7405 17 1.0000 -10.059243 -273.7259 18 1.0000 -10.059208 -273.7250 19 1.0000 -10.057272 -273.6723 20 1.0000 -10.055650 -273.6281 21 1.0000 -10.051666 -273.5197 22 1.0000 -10.051243 -273.5082 23 1.0000 -10.045010 -273.3386 24 1.0000 -10.037614 -273.1374 25 1.0000 -10.036274 -273.1009 26 1.0000 -7.755581 -211.0401 27 1.0000 -5.746226 -156.3628 28 1.0000 -5.740099 -156.1960 29 1.0000 -5.739069 -156.1680 30 1.0000 -3.276893 -89.1688 31 1.0000 -2.066475 -56.2316 32 1.0000 -2.065461 -56.2040 33 1.0000 -2.057486 -55.9870 34 1.0000 -0.916108 -24.9286 35 1.0000 -0.909538 -24.7498 36 1.0000 -0.898753 -24.4563 37 1.0000 -0.892460 -24.2851 38 1.0000 -0.756213 -20.5776 39 1.0000 -0.747647 -20.3445 40 1.0000 -0.741540 -20.1783 41 1.0000 -0.730543 -19.8791 42 1.0000 -0.718052 -19.5392 43 1.0000 -0.696312 -18.9476 44 1.0000 -0.669006 -18.2046 45 1.0000 -0.661501 -18.0004 46 1.0000 -0.643080 -17.4991 47 1.0000 -0.628245 -17.0954 48 1.0000 -0.622210 -16.9312 49 1.0000 -0.583788 -15.8857 50 1.0000 -0.573759 -15.6128 51 1.0000 -0.555308 -15.1107 52 1.0000 -0.540531 -14.7086 53 1.0000 -0.531700 -14.4683 54 1.0000 -0.517567 -14.0837 55 1.0000 -0.485318 -13.2062 56 1.0000 -0.477463 -12.9924 57 1.0000 -0.473802 -12.8928 58 1.0000 -0.466647 -12.6981 59 1.0000 -0.465895 -12.6776 60 1.0000 -0.459605 -12.5065 61 1.0000 -0.452891 -12.3238 62 1.0000 -0.441566 -12.0156 63 1.0000 -0.436879 -11.8881 64 1.0000 -0.430190 -11.7061 65 1.0000 -0.415436 -11.3046 66 1.0000 -0.412269 -11.2184 67 1.0000 -0.403013 -10.9666 68 1.0000 -0.399442 -10.8694 69 1.0000 -0.392491 -10.6802 70 1.0000 -0.387078 -10.5329 71 1.0000 -0.384148 -10.4532 72 1.0000 -0.373325 -10.1587 73 1.0000 -0.368059 -10.0154 74 1.0000 -0.363054 -9.8792 75 1.0000 -0.354135 -9.6365 76 1.0000 -0.350744 -9.5442 77 1.0000 -0.345804 -9.4098 78 1.0000 -0.344073 -9.3627 79 1.0000 -0.340342 -9.2612 80 1.0000 -0.336359 -9.1528 81 1.0000 -0.332868 -9.0578 82 1.0000 -0.329725 -8.9723 83 1.0000 -0.319623 -8.6974 84 1.0000 -0.314887 -8.5685 85 1.0000 -0.308915 -8.4060 86 1.0000 -0.305627 -8.3165 87 1.0000 -0.302216 -8.2237 88 1.0000 -0.293019 -7.9735 89 1.0000 -0.266606 -7.2547 90 1.0000 -0.243812 -6.6345 91 1.0000 -0.241801 -6.5797 92 1.0000 -0.239752 -6.5240 93 1.0000 -0.232887 -6.3372 94 1.0000 -0.197599 -5.3769 95 1.0000 -0.192885 -5.2487 96 1.0000 -0.185334 -5.0432 97 1.0000 -0.169772 -4.6197 98 0.0000 -0.067814 -1.8453 99 0.0000 -0.043175 -1.1749 100 0.0000 -0.038517 -1.0481 101 0.0000 -0.029679 -0.8076 102 0.0000 0.013366 0.3637 103 0.0000 0.043559 1.1853 104 0.0000 0.050608 1.3771 105 0.0000 0.055158 1.5009 106 0.0000 0.066080 1.7981 107 0.0000 0.068132 1.8540 108 0.0000 0.074288 2.0215 109 0.0000 0.078765 2.1433 110 0.0000 0.083259 2.2656 111 0.0000 0.090986 2.4759 112 0.0000 0.093571 2.5462 113 0.0000 0.100731 2.7410 114 0.0000 0.101948 2.7741 115 0.0000 0.104301 2.8382 116 0.0000 0.108450 2.9511 117 0.0000 0.110842 3.0162 118 0.0000 0.116947 3.1823 119 0.0000 0.119462 3.2507 120 0.0000 0.125870 3.4251 121 0.0000 0.129932 3.5356 122 0.0000 0.133208 3.6248 123 0.0000 0.134931 3.6717 124 0.0000 0.139536 3.7970 125 0.0000 0.140374 3.8198 126 0.0000 0.145493 3.9591 127 0.0000 0.148706 4.0465 128 0.0000 0.150609 4.0983 129 0.0000 0.153413 4.1746 130 0.0000 0.155023 4.2184 131 0.0000 0.161186 4.3861 132 0.0000 0.167390 4.5549 133 0.0000 0.167664 4.5624 134 0.0000 0.171073 4.6551 135 0.0000 0.173944 4.7332 136 0.0000 0.178049 4.8450 137 0.0000 0.191294 5.2054 138 0.0000 0.194896 5.3034 139 0.0000 0.198849 5.4110 140 0.0000 0.205036 5.5793 141 0.0000 0.206410 5.6167 142 0.0000 0.210369 5.7244 143 0.0000 0.213117 5.7992 144 0.0000 0.219162 5.9637 145 0.0000 0.222225 6.0470 146 0.0000 0.225569 6.1380 147 0.0000 0.235745 6.4149 148 0.0000 0.240316 6.5393 149 0.0000 0.245152 6.6709 150 0.0000 0.248657 6.7663 151 0.0000 0.254133 6.9153 152 0.0000 0.256947 6.9919 153 0.0000 0.262236 7.1358 154 0.0000 0.263401 7.1675 155 0.0000 0.271570 7.3898 156 0.0000 0.285183 7.7602 157 0.0000 0.291774 7.9396 158 0.0000 0.297238 8.0882 159 0.0000 0.305923 8.3246 160 0.0000 0.311233 8.4691 161 0.0000 0.321890 8.7591 162 0.0000 0.323826 8.8117 163 0.0000 0.344900 9.3852 164 0.0000 0.361712 9.8427 165 0.0000 0.370952 10.0941 166 0.0000 0.374966 10.2034 167 0.0000 0.392750 10.6873 168 0.0000 0.406347 11.0573 169 0.0000 0.408677 11.1207 170 0.0000 0.423820 11.5327 171 0.0000 0.431513 11.7421 172 0.0000 0.433764 11.8033 173 0.0000 0.440437 11.9849 174 0.0000 0.444815 12.1040 175 0.0000 0.447947 12.1893 176 0.0000 0.462058 12.5732 177 0.0000 0.463773 12.6199 178 0.0000 0.470922 12.8144 179 0.0000 0.476301 12.9608 180 0.0000 0.486873 13.2485 181 0.0000 0.490799 13.3553 182 0.0000 0.494438 13.4543 183 0.0000 0.505328 13.7507 184 0.0000 0.506137 13.7727 185 0.0000 0.509795 13.8722 186 0.0000 0.520550 14.1649 187 0.0000 0.529567 14.4102 188 0.0000 0.537175 14.6173 189 0.0000 0.545102 14.8330 190 0.0000 0.547639 14.9020 191 0.0000 0.552407 15.0318 192 0.0000 0.560211 15.2441 193 0.0000 0.566770 15.4226 194 0.0000 0.574961 15.6455 195 0.0000 0.580662 15.8006 196 0.0000 0.581985 15.8366 197 0.0000 0.587010 15.9734 198 0.0000 0.591694 16.1008 199 0.0000 0.597256 16.2522 200 0.0000 0.603495 16.4219 201 0.0000 0.609140 16.5756 202 0.0000 0.617542 16.8042 203 0.0000 0.619060 16.8455 204 0.0000 0.624301 16.9881 205 0.0000 0.630737 17.1632 206 0.0000 0.634398 17.2628 207 0.0000 0.639101 17.3908 208 0.0000 0.642424 17.4812 209 0.0000 0.649455 17.6726 210 0.0000 0.651637 17.7319 211 0.0000 0.654193 17.8015 212 0.0000 0.657097 17.8805 213 0.0000 0.661315 17.9953 214 0.0000 0.663758 18.0618 215 0.0000 0.664637 18.0857 216 0.0000 0.670659 18.2496 217 0.0000 0.672669 18.3043 218 0.0000 0.675503 18.3814 219 0.0000 0.678381 18.4597 220 0.0000 0.681345 18.5403 221 0.0000 0.685444 18.6519 222 0.0000 0.690056 18.7774 223 0.0000 0.691937 18.8286 224 0.0000 0.695534 18.9264 225 0.0000 0.700795 19.0696 226 0.0000 0.703644 19.1471 227 0.0000 0.708252 19.2725 228 0.0000 0.709811 19.3150 229 0.0000 0.716317 19.4920 230 0.0000 0.720550 19.6072 231 0.0000 0.724936 19.7265 232 0.0000 0.726739 19.7756 233 0.0000 0.731671 19.9098 234 0.0000 0.732448 19.9309 235 0.0000 0.738442 20.0940 236 0.0000 0.742021 20.1914 237 0.0000 0.745987 20.2993 238 0.0000 0.751880 20.4597 239 0.0000 0.755770 20.5655 240 0.0000 0.760413 20.6919 241 0.0000 0.764334 20.7986 242 0.0000 0.768764 20.9191 243 0.0000 0.777036 21.1442 244 0.0000 0.784921 21.3588 245 0.0000 0.789525 21.4841 246 0.0000 0.794377 21.6161 247 0.0000 0.800810 21.7912 248 0.0000 0.805853 21.9284 249 0.0000 0.811156 22.0727 250 0.0000 0.819852 22.3093 251 0.0000 0.821722 22.3602 252 0.0000 0.834205 22.6999 253 0.0000 0.846109 23.0238 254 0.0000 0.851393 23.1676 255 0.0000 0.857672 23.3384 256 0.0000 0.864333 23.5197 257 0.0000 0.884738 24.0749 258 0.0000 0.887869 24.1601 259 0.0000 0.893736 24.3198 260 0.0000 0.906001 24.6535 261 0.0000 0.914007 24.8714 262 0.0000 0.939598 25.5678 263 0.0000 0.949602 25.8400 264 0.0000 0.960482 26.1360 265 0.0000 0.965238 26.2655 266 0.0000 0.987487 26.8709 267 0.0000 0.995352 27.0849 268 0.0000 1.008135 27.4327 269 0.0000 1.014840 27.6152 270 0.0000 1.019836 27.7511 271 0.0000 1.037415 28.2295 272 0.0000 1.051900 28.6237 273 0.0000 1.063967 28.9520 274 0.0000 1.074743 29.2452 275 0.0000 1.089800 29.6550 276 0.0000 1.097991 29.8778 277 0.0000 1.103105 30.0170 278 0.0000 1.108155 30.1544 279 0.0000 1.122410 30.5423 280 0.0000 1.148663 31.2567 281 0.0000 1.151936 31.3458 282 0.0000 1.166127 31.7319 283 0.0000 1.171194 31.8698 284 0.0000 1.190516 32.3956 285 0.0000 1.207745 32.8644 286 0.0000 1.222405 33.2633 287 0.0000 1.233797 33.5733 288 0.0000 1.241084 33.7716 289 0.0000 1.253084 34.0982 290 0.0000 1.264509 34.4091 291 0.0000 1.270838 34.5813 292 0.0000 1.287306 35.0294 293 0.0000 1.304649 35.5013 294 0.0000 1.321755 35.9668 295 0.0000 1.325340 36.0643 296 0.0000 1.341060 36.4921 297 0.0000 1.350681 36.7539 298 0.0000 1.379098 37.5272 299 0.0000 1.393924 37.9306 300 0.0000 1.423649 38.7395 301 0.0000 1.438946 39.1557 302 0.0000 1.456697 39.6388 303 0.0000 1.469508 39.9873 304 0.0000 1.487612 40.4800 305 0.0000 1.495176 40.6858 306 0.0000 1.534707 41.7615 307 0.0000 1.538537 41.8657 308 0.0000 1.562402 42.5151 309 0.0000 1.584363 43.1127 310 0.0000 1.599620 43.5279 311 0.0000 1.607752 43.7492 312 0.0000 1.614183 43.9242 313 0.0000 1.621832 44.1323 314 0.0000 1.632743 44.4292 315 0.0000 1.634151 44.4675 316 0.0000 1.636273 44.5252 317 0.0000 1.650226 44.9049 318 0.0000 1.653201 44.9859 319 0.0000 1.666972 45.3606 320 0.0000 1.674680 45.5704 321 0.0000 1.692570 46.0572 322 0.0000 1.696751 46.1709 323 0.0000 1.708889 46.5012 324 0.0000 1.716101 46.6975 325 0.0000 1.727425 47.0056 326 0.0000 1.734320 47.1932 327 0.0000 1.743464 47.4421 328 0.0000 1.754567 47.7442 329 0.0000 1.772456 48.2310 330 0.0000 1.779028 48.4098 331 0.0000 1.797979 48.9255 332 0.0000 1.800094 48.9830 333 0.0000 1.827522 49.7294 334 0.0000 1.830286 49.8046 335 0.0000 1.834174 49.9104 336 0.0000 1.841489 50.1095 337 0.0000 1.864444 50.7341 338 0.0000 1.874876 51.0180 339 0.0000 1.887876 51.3717 340 0.0000 1.891818 51.4790 341 0.0000 1.897945 51.6457 342 0.0000 1.903923 51.8084 343 0.0000 1.911297 52.0090 344 0.0000 1.918609 52.2080 345 0.0000 1.926011 52.4094 346 0.0000 1.952736 53.1366 347 0.0000 1.954921 53.1961 348 0.0000 1.964762 53.4639 349 0.0000 1.972633 53.6781 350 0.0000 1.984076 53.9895 351 0.0000 1.999445 54.4077 352 0.0000 2.004266 54.5389 353 0.0000 2.008555 54.6555 354 0.0000 2.013949 54.8023 355 0.0000 2.027505 55.1712 356 0.0000 2.038750 55.4772 357 0.0000 2.042657 55.5835 358 0.0000 2.051969 55.8369 359 0.0000 2.068803 56.2950 360 0.0000 2.074645 56.4540 361 0.0000 2.079047 56.5738 362 0.0000 2.083493 56.6947 363 0.0000 2.089376 56.8548 364 0.0000 2.101311 57.1796 365 0.0000 2.112127 57.4739 366 0.0000 2.127023 57.8792 367 0.0000 2.131836 58.0102 368 0.0000 2.142250 58.2936 369 0.0000 2.145240 58.3749 370 0.0000 2.152972 58.5853 371 0.0000 2.164977 58.9120 372 0.0000 2.174262 59.1647 373 0.0000 2.181902 59.3726 374 0.0000 2.191411 59.6313 375 0.0000 2.194367 59.7118 376 0.0000 2.203859 59.9701 377 0.0000 2.214452 60.2583 378 0.0000 2.222829 60.4862 379 0.0000 2.229200 60.6596 380 0.0000 2.233799 60.7848 381 0.0000 2.244040 61.0634 382 0.0000 2.257310 61.4245 383 0.0000 2.260599 61.5140 384 0.0000 2.291957 62.3673 385 0.0000 2.294873 62.4467 386 0.0000 2.301395 62.6241 387 0.0000 2.315461 63.0069 388 0.0000 2.318370 63.0860 389 0.0000 2.334276 63.5189 390 0.0000 2.336324 63.5746 391 0.0000 2.349351 63.9291 392 0.0000 2.357788 64.1587 393 0.0000 2.367487 64.4226 394 0.0000 2.381891 64.8145 395 0.0000 2.393496 65.1303 396 0.0000 2.401558 65.3497 397 0.0000 2.416559 65.7579 398 0.0000 2.427417 66.0534 399 0.0000 2.439242 66.3752 400 0.0000 2.454621 66.7936 401 0.0000 2.465479 67.0891 402 0.0000 2.480072 67.4862 403 0.0000 2.489807 67.7511 404 0.0000 2.499182 68.0062 405 0.0000 2.523229 68.6605 406 0.0000 2.528903 68.8149 407 0.0000 2.550896 69.4134 408 0.0000 2.598671 70.7134 409 0.0000 2.612985 71.1029 410 0.0000 2.625062 71.4316 411 0.0000 2.636865 71.7527 412 0.0000 2.647631 72.0457 413 0.0000 2.650434 72.1220 414 0.0000 2.666538 72.5602 415 0.0000 2.671344 72.6910 416 0.0000 2.672965 72.7351 417 0.0000 2.693953 73.3062 418 0.0000 2.714285 73.8594 419 0.0000 2.738661 74.5227 420 0.0000 2.751247 74.8652 421 0.0000 2.785288 75.7915 422 0.0000 2.787511 75.8520 423 0.0000 2.845704 77.4355 424 0.0000 2.885644 78.5224 425 0.0000 2.915646 79.3387 426 0.0000 2.925445 79.6054 427 0.0000 2.945260 80.1446 428 0.0000 2.976051 80.9825 429 0.0000 2.983171 81.1762 430 0.0000 2.996335 81.5344 431 0.0000 3.012219 81.9666 432 0.0000 3.032747 82.5252 433 0.0000 3.049069 82.9694 434 0.0000 3.080358 83.8208 435 0.0000 3.100619 84.3721 436 0.0000 3.107927 84.5710 437 0.0000 3.209483 87.3345 438 0.0000 3.273160 89.0672 439 0.0000 3.480617 94.7124 440 0.0000 3.648261 99.2742 441 0.0000 3.716251 101.1243 442 0.0000 3.777139 102.7812 443 0.0000 3.790104 103.1340 444 0.0000 3.865057 105.1735 445 0.0000 3.917139 106.5908 446 0.0000 3.994628 108.6994 447 0.0000 4.059838 110.4738 448 0.0000 4.085366 111.1684 449 0.0000 4.103387 111.6588 450 0.0000 4.122712 112.1847 451 0.0000 4.130504 112.3967 452 0.0000 4.158864 113.1684 453 0.0000 4.167894 113.4142 454 0.0000 4.199139 114.2644 455 0.0000 4.213055 114.6431 456 0.0000 4.233318 115.1944 457 0.0000 4.249367 115.6312 458 0.0000 4.254495 115.7707 459 0.0000 4.255495 115.7979 460 0.0000 4.265334 116.0656 461 0.0000 4.277841 116.4060 462 0.0000 4.283959 116.5725 463 0.0000 4.291200 116.7695 464 0.0000 4.297059 116.9289 465 0.0000 4.308560 117.2419 466 0.0000 4.308974 117.2531 467 0.0000 4.327359 117.7534 468 0.0000 4.333308 117.9153 469 0.0000 4.341130 118.1282 470 0.0000 4.369344 118.8959 471 0.0000 4.639213 126.2394 472 0.0000 4.647498 126.4648 473 0.0000 4.685308 127.4937 474 0.0000 4.708921 128.1362 475 0.0000 4.731722 128.7567 476 0.0000 4.755938 129.4156 477 0.0000 4.772714 129.8721 478 0.0000 4.782947 130.1506 479 0.0000 4.803474 130.7092 480 0.0000 4.825300 131.3031 481 0.0000 4.833594 131.5288 482 0.0000 4.899651 133.3263 483 0.0000 4.994937 135.9191 484 0.0000 5.019271 136.5813 485 0.0000 5.041926 137.1978 486 0.0000 5.063128 137.7747 487 0.0000 5.083618 138.3323 488 0.0000 5.094034 138.6157 489 0.0000 5.098939 138.7492 490 0.0000 5.110370 139.0602 491 0.0000 5.116624 139.2304 492 0.0000 5.128890 139.5642 493 0.0000 5.158817 140.3785 494 0.0000 5.160768 140.4316 495 0.0000 5.222337 142.1070 496 0.0000 5.240745 142.6079 497 0.0000 5.243317 142.6779 498 0.0000 5.345136 145.4485 499 0.0000 5.351336 145.6172 500 0.0000 5.376485 146.3016 501 0.0000 5.586292 152.0107 502 0.0000 6.416716 174.6077 503 0.0000 6.504611 176.9995 504 0.0000 6.547369 178.1630 505 0.0000 6.653240 181.0439 506 0.0000 6.969170 189.6408 507 0.0000 8.520866 231.8646 508 0.0000 8.521326 231.8771 509 0.0000 8.522212 231.9012 510 0.0000 8.527379 232.0418 511 0.0000 8.537792 232.3251 512 0.0000 8.546774 232.5695 513 0.0000 8.573706 233.3024 514 0.0000 8.580454 233.4860 515 0.0000 8.670973 235.9492 516 0.0000 8.940967 243.2961 517 0.0000 9.090518 247.3656 518 0.0000 9.150841 249.0070 519 0.0000 9.248484 251.6641 520 0.0000 9.279962 252.5206 521 0.0000 9.314389 253.4574 522 0.0000 9.342271 254.2161 523 0.0000 9.413813 256.1629 524 0.0000 9.444041 256.9854 525 0.0000 9.757531 265.5159 526 0.0000 19.017965 517.5051 527 0.0000 32.069233 872.6482 528 0.0000 32.146452 874.7494 529 0.0000 32.236089 877.1886 530 0.0000 32.263180 877.9258 531 0.0000 43.950946 1195.9660 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.934328 3.877804 1 O : -0.723849 0.766378 2 N : -0.863423 0.056169 3 N : -0.911521 0.050763 4 N : -0.801961 0.043610 5 N : -0.760596 0.045504 6 S : -0.825608 0.082904 7 C : 0.156006 0.004950 8 C : 0.092582 0.002548 9 C : 0.132882 0.003438 10 C : -0.237317 0.001732 11 C : 0.127612 0.003637 12 C : 0.082648 0.002661 13 C : 0.146243 0.004578 14 C : 0.110049 0.000975 15 C : -0.189053 0.003806 16 C : 0.137036 0.001636 17 C : -0.031772 0.000183 18 C : -0.065902 0.000048 19 C : -0.098979 -0.000113 20 C : 0.096518 0.000949 21 C : -0.099754 0.000895 22 H : 0.073334 0.001070 23 H : 0.121206 0.001498 24 H : 0.105878 0.000249 25 H : 0.095170 0.002299 26 H : 0.076263 0.001626 27 H : 0.123755 0.001013 28 H : 0.114869 -0.000174 29 H : 0.120253 0.000210 30 H : 0.129998 0.000751 31 H : 0.068337 0.001607 32 H : 0.093605 0.002229 33 H : 0.108897 0.000232 34 H : 0.077997 0.001523 35 H : 0.118666 0.001049 36 H : 0.082003 0.003561 37 H : 0.103596 0.000122 38 H : 0.124123 0.000131 39 H : 0.110011 -0.000337 40 H : 0.107627 0.000468 41 H : 0.073792 0.003284 42 H : 0.097926 0.005246 43 H : 0.143114 0.000682 44 H : 0.135094 0.000332 45 H : 0.110931 0.004273 46 H : 0.133236 0.000465 47 H : 0.148588 0.000678 48 H : 0.106680 0.004988 49 H : 0.146981 0.000303 50 H : 0.137423 0.000367 51 H : 0.082744 0.003949 52 H : 0.101284 0.000405 53 H : 0.106956 -0.000239 54 H : 0.113497 0.001088 Sum of atomic charges : 0.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.547040 s : 6.547040 pz : 4.125848 p : 12.311466 px : 4.084389 py : 4.101229 dz2 : 1.364142 d : 6.198385 dxz : 1.327338 dyz : 1.338567 dx2y2 : 1.172229 dxy : 0.996110 f0 : 0.002768 f : 0.008724 f+1 : 0.002125 f-1 : 0.002121 f+2 : 0.000135 f-2 : 0.000055 f+3 : 0.000867 f-3 : 0.000653 g0 : 0.000020 g : 0.000058 g+1 : 0.000012 g-1 : 0.000012 g+2 : 0.000004 g-2 : 0.000002 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000004 g-4 : 0.000002 1 O s : 3.834254 s : 3.834254 pz : 1.687819 p : 4.876541 px : 1.588519 py : 1.600202 dz2 : 0.004479 d : 0.012337 dxz : 0.003206 dyz : 0.003257 dx2y2 : 0.000780 dxy : 0.000617 f0 : 0.000281 f : 0.000717 f+1 : 0.000198 f-1 : 0.000199 f+2 : 0.000013 f-2 : 0.000008 f+3 : 0.000007 f-3 : 0.000011 2 N s : 3.600575 s : 3.600575 pz : 1.315420 p : 4.174740 px : 1.635376 py : 1.223944 dz2 : 0.016952 d : 0.084900 dxz : 0.016918 dyz : 0.022235 dx2y2 : 0.012492 dxy : 0.016303 f0 : 0.000364 f : 0.003208 f+1 : 0.000335 f-1 : 0.000759 f+2 : 0.000544 f-2 : 0.000434 f+3 : 0.000313 f-3 : 0.000459 3 N s : 3.607422 s : 3.607422 pz : 1.346888 p : 4.213369 px : 1.229787 py : 1.636694 dz2 : 0.017707 d : 0.087434 dxz : 0.022546 dyz : 0.016894 dx2y2 : 0.014310 dxy : 0.015977 f0 : 0.000313 f : 0.003296 f+1 : 0.000734 f-1 : 0.000386 f+2 : 0.000573 f-2 : 0.000500 f+3 : 0.000406 f-3 : 0.000384 4 N s : 3.559699 s : 3.559699 pz : 1.281973 p : 4.152533 px : 1.635791 py : 1.234769 dz2 : 0.021036 d : 0.086571 dxz : 0.017097 dyz : 0.019715 dx2y2 : 0.013330 dxy : 0.015393 f0 : 0.000705 f : 0.003158 f+1 : 0.000319 f-1 : 0.000347 f+2 : 0.000639 f-2 : 0.000348 f+3 : 0.000374 f-3 : 0.000426 5 N s : 3.554827 s : 3.554827 pz : 1.270873 p : 4.117687 px : 1.223580 py : 1.623234 dz2 : 0.020203 d : 0.084869 dxz : 0.018780 dyz : 0.017497 dx2y2 : 0.014925 dxy : 0.013463 f0 : 0.000663 f : 0.003212 f+1 : 0.000303 f-1 : 0.000382 f+2 : 0.000679 f-2 : 0.000370 f+3 : 0.000405 f-3 : 0.000411 6 S s : 5.891550 s : 5.891550 pz : 3.851590 p : 10.838438 px : 3.195460 py : 3.791388 dz2 : 0.018012 d : 0.087529 dxz : 0.016986 dyz : 0.005272 dx2y2 : 0.024138 dxy : 0.023122 f0 : 0.000908 f : 0.008091 f+1 : 0.001093 f-1 : 0.000518 f+2 : 0.000935 f-2 : 0.000455 f+3 : 0.002111 f-3 : 0.002071 7 C s : 2.929402 s : 2.929402 pz : 1.064168 p : 2.863496 px : 0.852730 py : 0.946597 dz2 : 0.009881 d : 0.051096 dxz : 0.011909 dyz : 0.006379 dx2y2 : 0.010494 dxy : 0.012433 8 C s : 2.878700 s : 2.878700 pz : 1.016510 p : 2.978659 px : 1.079664 py : 0.882485 dz2 : 0.007777 d : 0.050058 dxz : 0.008868 dyz : 0.009562 dx2y2 : 0.013548 dxy : 0.010303 9 C s : 2.932992 s : 2.932992 pz : 0.981971 p : 2.883133 px : 0.935848 py : 0.965313 dz2 : 0.009877 d : 0.050994 dxz : 0.006855 dyz : 0.014973 dx2y2 : 0.013271 dxy : 0.006019 10 C s : 3.028056 s : 3.028056 pz : 1.038590 p : 3.171832 px : 1.061788 py : 1.071454 dz2 : 0.005351 d : 0.037429 dxz : 0.007176 dyz : 0.007966 dx2y2 : 0.007820 dxy : 0.009117 11 C s : 2.939540 s : 2.939540 pz : 0.986633 p : 2.881836 px : 0.964535 py : 0.930668 dz2 : 0.009495 d : 0.051013 dxz : 0.013734 dyz : 0.008918 dx2y2 : 0.013324 dxy : 0.005542 12 C s : 2.879862 s : 2.879862 pz : 1.020659 p : 2.987326 px : 0.878353 py : 1.088313 dz2 : 0.007382 d : 0.050164 dxz : 0.009167 dyz : 0.009674 dx2y2 : 0.012986 dxy : 0.010955 13 C s : 2.918369 s : 2.918369 pz : 1.069864 p : 2.884410 px : 0.947863 py : 0.866683 dz2 : 0.011021 d : 0.050977 dxz : 0.004762 dyz : 0.011600 dx2y2 : 0.012909 dxy : 0.010685 14 C s : 2.951530 s : 2.951530 pz : 1.014656 p : 2.887250 px : 0.967374 py : 0.905220 dz2 : 0.011408 d : 0.051171 dxz : 0.004500 dyz : 0.011201 dx2y2 : 0.016079 dxy : 0.007982 15 C s : 2.990490 s : 2.990490 pz : 1.058727 p : 3.161533 px : 1.047084 py : 1.055723 dz2 : 0.009417 d : 0.037030 dxz : 0.005064 dyz : 0.005367 dx2y2 : 0.006767 dxy : 0.010414 16 C s : 2.927121 s : 2.927121 pz : 1.026199 p : 2.884951 px : 0.904596 py : 0.954156 dz2 : 0.010605 d : 0.050892 dxz : 0.010770 dyz : 0.005937 dx2y2 : 0.016073 dxy : 0.007507 17 C s : 2.964260 s : 2.964260 pz : 0.937985 p : 3.023064 px : 1.091564 py : 0.993514 dz2 : 0.009168 d : 0.044448 dxz : 0.010671 dyz : 0.010813 dx2y2 : 0.009203 dxy : 0.004594 18 C s : 2.992633 s : 2.992633 pz : 0.935364 p : 3.028755 px : 1.012646 py : 1.080745 dz2 : 0.011686 d : 0.044514 dxz : 0.008519 dyz : 0.009274 dx2y2 : 0.012187 dxy : 0.002848 19 C s : 3.018277 s : 3.018277 pz : 0.952793 p : 3.035932 px : 1.089306 py : 0.993833 dz2 : 0.011647 d : 0.044769 dxz : 0.007748 dyz : 0.009669 dx2y2 : 0.013119 dxy : 0.002586 20 C s : 2.907683 s : 2.907683 pz : 0.881496 p : 2.944210 px : 1.016497 py : 1.046217 dz2 : 0.017003 d : 0.051589 dxz : 0.012320 dyz : 0.006310 dx2y2 : 0.008881 dxy : 0.007074 21 C s : 3.007376 s : 3.007376 pz : 1.036474 p : 3.051883 px : 0.954410 py : 1.060999 dz2 : 0.007437 d : 0.040494 dxz : 0.011811 dyz : 0.003290 dx2y2 : 0.012027 dxy : 0.005928 22 H s : 0.926666 s : 0.926666 23 H s : 0.878794 s : 0.878794 24 H s : 0.894122 s : 0.894122 25 H s : 0.904830 s : 0.904830 26 H s : 0.923737 s : 0.923737 27 H s : 0.876245 s : 0.876245 28 H s : 0.885131 s : 0.885131 29 H s : 0.879747 s : 0.879747 30 H s : 0.870002 s : 0.870002 31 H s : 0.931663 s : 0.931663 32 H s : 0.906395 s : 0.906395 33 H s : 0.891103 s : 0.891103 34 H s : 0.922003 s : 0.922003 35 H s : 0.881334 s : 0.881334 36 H s : 0.917997 s : 0.917997 37 H s : 0.896404 s : 0.896404 38 H s : 0.875877 s : 0.875877 39 H s : 0.889989 s : 0.889989 40 H s : 0.892373 s : 0.892373 41 H s : 0.926208 s : 0.926208 42 H s : 0.902074 s : 0.902074 43 H s : 0.856886 s : 0.856886 44 H s : 0.864906 s : 0.864906 45 H s : 0.889069 s : 0.889069 46 H s : 0.866764 s : 0.866764 47 H s : 0.851412 s : 0.851412 48 H s : 0.893320 s : 0.893320 49 H s : 0.853019 s : 0.853019 50 H s : 0.862577 s : 0.862577 51 H s : 0.917256 s : 0.917256 52 H s : 0.898716 s : 0.898716 53 H s : 0.893044 s : 0.893044 54 H s : 0.886503 s : 0.886503 SPIN 0 Fes : 0.059395 s : 0.059395 pz : 0.000486 p : 0.014855 px : 0.008490 py : 0.005879 dz2 : 0.673285 d : 3.802882 dxz : 0.670159 dyz : 0.673940 dx2y2 : 0.807482 dxy : 0.978017 f0 : 0.000073 f : 0.000651 f+1 : 0.000305 f-1 : 0.000239 f+2 : 0.000009 f-2 : 0.000007 f+3 : 0.000004 f-3 : 0.000014 g0 : 0.000006 g : 0.000022 g+1 : 0.000006 g-1 : 0.000007 g+2 : 0.000001 g-2 : 0.000002 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.020648 s : 0.020648 pz : 0.157240 p : 0.747113 px : 0.300278 py : 0.289595 dz2 : 0.000033 d : -0.001376 dxz : -0.000758 dyz : -0.000759 dx2y2 : 0.000035 dxy : 0.000074 f0 : 0.000016 f : -0.000006 f+1 : -0.000017 f-1 : -0.000016 f+2 : 0.000003 f-2 : 0.000007 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.003522 s : 0.003522 pz : 0.000566 p : 0.051152 px : 0.045745 py : 0.004840 dz2 : 0.000145 d : 0.001457 dxz : -0.000229 dyz : 0.000049 dx2y2 : 0.001080 dxy : 0.000411 f0 : 0.000003 f : 0.000039 f+1 : 0.000007 f-1 : 0.000002 f+2 : -0.000011 f-2 : 0.000001 f+3 : 0.000027 f-3 : 0.000010 3 N s : 0.002007 s : 0.002007 pz : 0.004292 p : 0.047621 px : 0.006702 py : 0.036627 dz2 : 0.000105 d : 0.001109 dxz : 0.000030 dyz : -0.000177 dx2y2 : 0.000751 dxy : 0.000400 f0 : 0.000006 f : 0.000027 f+1 : 0.000002 f-1 : 0.000001 f+2 : -0.000010 f-2 : -0.000001 f+3 : 0.000010 f-3 : 0.000019 4 N s : 0.001095 s : 0.001095 pz : 0.003367 p : 0.041126 px : 0.034336 py : 0.003423 dz2 : 0.000201 d : 0.001364 dxz : 0.000074 dyz : -0.000012 dx2y2 : 0.000769 dxy : 0.000333 f0 : -0.000002 f : 0.000025 f+1 : 0.000004 f-1 : -0.000002 f+2 : -0.000002 f-2 : 0.000000 f+3 : 0.000021 f-3 : 0.000006 5 N s : 0.002547 s : 0.002547 pz : 0.003940 p : 0.041913 px : 0.005082 py : 0.032891 dz2 : 0.000149 d : 0.001035 dxz : -0.000001 dyz : -0.000077 dx2y2 : 0.000683 dxy : 0.000281 f0 : -0.000002 f : 0.000009 f+1 : -0.000001 f-1 : -0.000002 f+2 : -0.000004 f-2 : -0.000002 f+3 : -0.000000 f-3 : 0.000020 6 S s : 0.003633 s : 0.003633 pz : 0.041911 p : 0.076905 px : 0.009420 py : 0.025575 dz2 : 0.000880 d : 0.002176 dxz : 0.000700 dyz : 0.000269 dx2y2 : 0.000146 dxy : 0.000182 f0 : 0.000093 f : 0.000190 f+1 : 0.000054 f-1 : 0.000042 f+2 : 0.000005 f-2 : 0.000013 f+3 : -0.000007 f-3 : -0.000011 7 C s : 0.000673 s : 0.000673 pz : 0.002358 p : 0.004046 px : 0.000618 py : 0.001071 dz2 : -0.000016 d : 0.000230 dxz : 0.000020 dyz : 0.000058 dx2y2 : -0.000014 dxy : 0.000183 8 C s : 0.001530 s : 0.001530 pz : 0.000351 p : 0.000679 px : 0.000626 py : -0.000298 dz2 : 0.000011 d : 0.000338 dxz : 0.000066 dyz : 0.000002 dx2y2 : 0.000055 dxy : 0.000204 9 C s : 0.000418 s : 0.000418 pz : 0.002390 p : 0.002810 px : 0.000441 py : -0.000021 dz2 : -0.000012 d : 0.000211 dxz : 0.000171 dyz : 0.000020 dx2y2 : 0.000003 dxy : 0.000029 10 C s : 0.000871 s : 0.000871 pz : 0.000134 p : 0.000856 px : 0.000384 py : 0.000338 dz2 : -0.000000 d : 0.000006 dxz : 0.000004 dyz : 0.000004 dx2y2 : -0.000006 dxy : 0.000004 11 C s : 0.000401 s : 0.000401 pz : 0.002221 p : 0.003033 px : -0.000058 py : 0.000870 dz2 : -0.000013 d : 0.000204 dxz : 0.000030 dyz : 0.000165 dx2y2 : -0.000006 dxy : 0.000027 12 C s : 0.001703 s : 0.001703 pz : 0.000214 p : 0.000631 px : -0.000242 py : 0.000660 dz2 : 0.000014 d : 0.000326 dxz : 0.000001 dyz : 0.000067 dx2y2 : 0.000001 dxy : 0.000242 13 C s : 0.000798 s : 0.000798 pz : 0.001990 p : 0.003519 px : 0.001229 py : 0.000300 dz2 : -0.000026 d : 0.000260 dxz : 0.000060 dyz : 0.000008 dx2y2 : -0.000011 dxy : 0.000229 14 C s : -0.000148 s : -0.000148 pz : 0.001080 p : 0.000691 px : 0.000030 py : -0.000419 dz2 : 0.000004 d : 0.000432 dxz : 0.000100 dyz : 0.000016 dx2y2 : 0.000158 dxy : 0.000154 15 C s : 0.001088 s : 0.001088 pz : 0.000282 p : 0.002716 px : 0.001300 py : 0.001133 dz2 : 0.000003 d : 0.000002 dxz : 0.000002 dyz : 0.000003 dx2y2 : -0.000007 dxy : 0.000001 16 C s : -0.000002 s : -0.000002 pz : 0.001416 p : 0.001274 px : -0.000401 py : 0.000260 dz2 : 0.000004 d : 0.000363 dxz : 0.000013 dyz : 0.000100 dx2y2 : 0.000176 dxy : 0.000071 17 C s : 0.000359 s : 0.000359 pz : -0.000785 p : -0.000637 px : -0.000065 py : 0.000213 dz2 : 0.000239 d : 0.000462 dxz : 0.000003 dyz : 0.000056 dx2y2 : 0.000120 dxy : 0.000043 18 C s : -0.000153 s : -0.000153 pz : -0.000348 p : -0.000225 px : 0.000275 py : -0.000151 dz2 : 0.000122 d : 0.000426 dxz : 0.000139 dyz : 0.000014 dx2y2 : 0.000136 dxy : 0.000015 19 C s : -0.000097 s : -0.000097 pz : -0.000529 p : -0.000473 px : -0.000171 py : 0.000227 dz2 : 0.000161 d : 0.000457 dxz : 0.000029 dyz : 0.000072 dx2y2 : 0.000196 dxy : -0.000001 20 C s : 0.000388 s : 0.000388 pz : 0.000579 p : 0.000068 px : -0.000549 py : 0.000039 dz2 : 0.000292 d : 0.000493 dxz : 0.000122 dyz : 0.000002 dx2y2 : 0.000055 dxy : 0.000023 21 C s : -0.001092 s : -0.001092 pz : 0.001202 p : 0.001707 px : 0.000832 py : -0.000327 dz2 : -0.000010 d : 0.000280 dxz : 0.000190 dyz : 0.000004 dx2y2 : 0.000060 dxy : 0.000036 22 H s : 0.001070 s : 0.001070 23 H s : 0.001498 s : 0.001498 24 H s : 0.000249 s : 0.000249 25 H s : 0.002299 s : 0.002299 26 H s : 0.001626 s : 0.001626 27 H s : 0.001013 s : 0.001013 28 H s : -0.000174 s : -0.000174 29 H s : 0.000210 s : 0.000210 30 H s : 0.000751 s : 0.000751 31 H s : 0.001607 s : 0.001607 32 H s : 0.002229 s : 0.002229 33 H s : 0.000232 s : 0.000232 34 H s : 0.001523 s : 0.001523 35 H s : 0.001049 s : 0.001049 36 H s : 0.003561 s : 0.003561 37 H s : 0.000122 s : 0.000122 38 H s : 0.000131 s : 0.000131 39 H s : -0.000337 s : -0.000337 40 H s : 0.000468 s : 0.000468 41 H s : 0.003284 s : 0.003284 42 H s : 0.005246 s : 0.005246 43 H s : 0.000682 s : 0.000682 44 H s : 0.000332 s : 0.000332 45 H s : 0.004273 s : 0.004273 46 H s : 0.000465 s : 0.000465 47 H s : 0.000678 s : 0.000678 48 H s : 0.004988 s : 0.004988 49 H s : 0.000303 s : 0.000303 50 H s : 0.000367 s : 0.000367 51 H s : 0.003949 s : 0.003949 52 H s : 0.000405 s : 0.000405 53 H s : -0.000239 s : -0.000239 54 H s : 0.001088 s : 0.001088 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.634366 3.870484 1 O : -0.507486 0.716359 2 N : -0.704152 0.077652 3 N : -0.723993 0.073320 4 N : -0.717894 0.065744 5 N : -0.723406 0.064780 6 S : -0.314292 0.077229 7 C : 0.067123 0.002840 8 C : 0.066353 0.000673 9 C : 0.055616 0.001827 10 C : -0.200884 0.000439 11 C : 0.053024 0.002163 12 C : 0.064238 0.000639 13 C : 0.067983 0.002663 14 C : 0.059649 0.001108 15 C : -0.196996 0.002407 16 C : 0.060226 0.001430 17 C : -0.043493 0.000262 18 C : -0.043055 0.000420 19 C : -0.049598 0.000286 20 C : 0.048027 0.001016 21 C : -0.159582 0.002119 22 H : 0.124623 0.001038 23 H : 0.164504 0.000484 24 H : 0.142901 0.000297 25 H : 0.135242 0.001804 26 H : 0.119186 0.001382 27 H : 0.158527 0.000454 28 H : 0.144658 -0.000122 29 H : 0.128776 0.000236 30 H : 0.160630 0.000327 31 H : 0.115802 0.001311 32 H : 0.135069 0.001706 33 H : 0.139499 0.000276 34 H : 0.125758 0.001300 35 H : 0.162130 0.000311 36 H : 0.122087 0.002844 37 H : 0.150130 0.000205 38 H : 0.134240 0.000202 39 H : 0.141078 -0.000264 40 H : 0.151485 0.000289 41 H : 0.119988 0.002549 42 H : 0.117581 0.003747 43 H : 0.139610 0.000605 44 H : 0.139959 0.000282 45 H : 0.122844 0.003137 46 H : 0.136068 0.000368 47 H : 0.143063 0.000430 48 H : 0.120606 0.003608 49 H : 0.142206 0.000399 50 H : 0.132956 0.000342 51 H : 0.124230 0.003059 52 H : 0.139729 0.000226 53 H : 0.128045 0.000583 54 H : 0.113745 0.000726 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.356295 s : 6.356295 pz : 4.420641 p : 12.989633 px : 4.288115 py : 4.280877 dz2 : 1.726167 d : 7.266147 dxz : 1.460662 dyz : 1.476341 dx2y2 : 1.480309 dxy : 1.122667 f0 : 0.009480 f : 0.022137 f+1 : 0.004549 f-1 : 0.004401 f+2 : 0.000262 f-2 : 0.000071 f+3 : 0.001962 f-3 : 0.001413 g0 : 0.000076 g : 0.000154 g+1 : 0.000028 g-1 : 0.000028 g+2 : 0.000007 g-2 : 0.000002 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000009 g-4 : 0.000003 1 O s : 3.656023 s : 3.656023 pz : 1.678007 p : 4.820275 px : 1.565371 py : 1.576898 dz2 : 0.014607 d : 0.029353 dxz : 0.006462 dyz : 0.006410 dx2y2 : 0.000939 dxy : 0.000935 f0 : 0.000875 f : 0.001835 f+1 : 0.000432 f-1 : 0.000430 f+2 : 0.000041 f-2 : 0.000029 f+3 : 0.000012 f-3 : 0.000016 2 N s : 3.207336 s : 3.207336 pz : 1.308893 p : 4.172329 px : 1.571475 py : 1.291961 dz2 : 0.066204 d : 0.302822 dxz : 0.054555 dyz : 0.086283 dx2y2 : 0.052590 dxy : 0.043190 f0 : 0.002803 f : 0.021665 f+1 : 0.002601 f-1 : 0.004936 f+2 : 0.003158 f-2 : 0.003743 f+3 : 0.002052 f-3 : 0.002372 3 N s : 3.208905 s : 3.208905 pz : 1.328517 p : 4.183197 px : 1.304923 py : 1.549757 dz2 : 0.062306 d : 0.309738 dxz : 0.087329 dyz : 0.058045 dx2y2 : 0.056102 dxy : 0.045957 f0 : 0.002690 f : 0.022153 f+1 : 0.004855 f-1 : 0.002719 f+2 : 0.003401 f-2 : 0.003689 f+3 : 0.002425 f-3 : 0.002373 4 N s : 3.215543 s : 3.215543 pz : 1.310939 p : 4.177841 px : 1.580832 py : 1.286071 dz2 : 0.072892 d : 0.302860 dxz : 0.052269 dyz : 0.079628 dx2y2 : 0.053519 dxy : 0.044551 f0 : 0.004086 f : 0.021650 f+1 : 0.002743 f-1 : 0.003123 f+2 : 0.003453 f-2 : 0.003560 f+3 : 0.002327 f-3 : 0.002357 5 N s : 3.218129 s : 3.218129 pz : 1.318015 p : 4.181792 px : 1.289968 py : 1.573808 dz2 : 0.070411 d : 0.301666 dxz : 0.075745 dyz : 0.055289 dx2y2 : 0.059155 dxy : 0.041067 f0 : 0.003969 f : 0.021819 f+1 : 0.002964 f-1 : 0.002858 f+2 : 0.003708 f-2 : 0.003452 f+3 : 0.002353 f-3 : 0.002516 6 S s : 5.487058 s : 5.487058 pz : 3.687461 p : 10.635449 px : 3.232798 py : 3.715190 dz2 : 0.037914 d : 0.166952 dxz : 0.031350 dyz : 0.008138 dx2y2 : 0.046756 dxy : 0.042795 f0 : 0.003186 f : 0.024832 f+1 : 0.004287 f-1 : 0.001443 f+2 : 0.002176 f-2 : 0.001384 f+3 : 0.005728 f-3 : 0.006630 7 C s : 2.829405 s : 2.829405 pz : 1.040132 p : 2.989686 px : 0.904058 py : 1.045496 dz2 : 0.023125 d : 0.113787 dxz : 0.025302 dyz : 0.013853 dx2y2 : 0.021322 dxy : 0.030185 8 C s : 2.831978 s : 2.831978 pz : 1.079369 p : 2.989613 px : 1.034170 py : 0.876074 dz2 : 0.015793 d : 0.112055 dxz : 0.021376 dyz : 0.022421 dx2y2 : 0.027788 dxy : 0.024677 9 C s : 2.836599 s : 2.836599 pz : 0.962419 p : 2.994455 px : 1.041933 py : 0.990103 dz2 : 0.023719 d : 0.113330 dxz : 0.014432 dyz : 0.030005 dx2y2 : 0.031431 dxy : 0.013743 10 C s : 2.899560 s : 2.899560 pz : 1.104361 p : 3.213511 px : 1.053364 py : 1.055786 dz2 : 0.013678 d : 0.087813 dxz : 0.015603 dyz : 0.017489 dx2y2 : 0.020674 dxy : 0.020369 11 C s : 2.837148 s : 2.837148 pz : 0.963537 p : 2.996278 px : 0.989799 py : 1.042942 dz2 : 0.022806 d : 0.113550 dxz : 0.027274 dyz : 0.019267 dx2y2 : 0.032358 dxy : 0.011845 12 C s : 2.831713 s : 2.831713 pz : 1.080877 p : 2.991710 px : 0.868621 py : 1.042212 dz2 : 0.014963 d : 0.112339 dxz : 0.021493 dyz : 0.022735 dx2y2 : 0.026166 dxy : 0.026982 13 C s : 2.829488 s : 2.829488 pz : 1.038947 p : 2.989143 px : 1.046213 py : 0.903983 dz2 : 0.026252 d : 0.113385 dxz : 0.009686 dyz : 0.024020 dx2y2 : 0.027460 dxy : 0.025968 14 C s : 2.836440 s : 2.836440 pz : 1.021376 p : 2.990408 px : 1.037385 py : 0.931647 dz2 : 0.027729 d : 0.113502 dxz : 0.008719 dyz : 0.022373 dx2y2 : 0.036559 dxy : 0.018122 15 C s : 2.899889 s : 2.899889 pz : 1.107307 p : 3.210447 px : 1.050025 py : 1.053115 dz2 : 0.022430 d : 0.086660 dxz : 0.011718 dyz : 0.011849 dx2y2 : 0.016945 dxy : 0.023718 16 C s : 2.835089 s : 2.835089 pz : 1.021092 p : 2.991225 px : 0.938183 py : 1.031950 dz2 : 0.025955 d : 0.113459 dxz : 0.021870 dyz : 0.012163 dx2y2 : 0.037857 dxy : 0.015615 17 C s : 2.871311 s : 2.871311 pz : 0.953125 p : 3.075034 px : 1.104981 py : 1.016928 dz2 : 0.019249 d : 0.097148 dxz : 0.025861 dyz : 0.020795 dx2y2 : 0.020831 dxy : 0.010411 18 C s : 2.873033 s : 2.873033 pz : 0.942030 p : 3.073192 px : 1.044120 py : 1.087042 dz2 : 0.025371 d : 0.096830 dxz : 0.016588 dyz : 0.020833 dx2y2 : 0.028486 dxy : 0.005551 19 C s : 2.873198 s : 2.873198 pz : 0.962166 p : 3.079034 px : 1.093745 py : 1.023122 dz2 : 0.025952 d : 0.097366 dxz : 0.017483 dyz : 0.018465 dx2y2 : 0.030172 dxy : 0.005294 20 C s : 2.837647 s : 2.837647 pz : 0.906204 p : 2.999121 px : 1.008684 py : 1.084233 dz2 : 0.036413 d : 0.115205 dxz : 0.028147 dyz : 0.014660 dx2y2 : 0.019011 dxy : 0.016975 21 C s : 2.901415 s : 2.901415 pz : 1.055959 p : 3.163687 px : 1.022662 py : 1.085066 dz2 : 0.017583 d : 0.094481 dxz : 0.028447 dyz : 0.007092 dx2y2 : 0.027730 dxy : 0.013630 22 H s : 0.875377 s : 0.875377 23 H s : 0.835496 s : 0.835496 24 H s : 0.857099 s : 0.857099 25 H s : 0.864758 s : 0.864758 26 H s : 0.880814 s : 0.880814 27 H s : 0.841473 s : 0.841473 28 H s : 0.855342 s : 0.855342 29 H s : 0.871224 s : 0.871224 30 H s : 0.839370 s : 0.839370 31 H s : 0.884198 s : 0.884198 32 H s : 0.864931 s : 0.864931 33 H s : 0.860501 s : 0.860501 34 H s : 0.874242 s : 0.874242 35 H s : 0.837870 s : 0.837870 36 H s : 0.877913 s : 0.877913 37 H s : 0.849870 s : 0.849870 38 H s : 0.865760 s : 0.865760 39 H s : 0.858922 s : 0.858922 40 H s : 0.848515 s : 0.848515 41 H s : 0.880012 s : 0.880012 42 H s : 0.882419 s : 0.882419 43 H s : 0.860390 s : 0.860390 44 H s : 0.860041 s : 0.860041 45 H s : 0.877156 s : 0.877156 46 H s : 0.863932 s : 0.863932 47 H s : 0.856937 s : 0.856937 48 H s : 0.879394 s : 0.879394 49 H s : 0.857794 s : 0.857794 50 H s : 0.867044 s : 0.867044 51 H s : 0.875770 s : 0.875770 52 H s : 0.860271 s : 0.860271 53 H s : 0.871955 s : 0.871955 54 H s : 0.886255 s : 0.886255 SPIN 0 Fes : 0.020437 s : 0.020437 pz : 0.012885 p : 0.021622 px : 0.004566 py : 0.004171 dz2 : 0.672232 d : 3.826121 dxz : 0.681511 dyz : 0.688578 dx2y2 : 0.809981 dxy : 0.973819 f0 : 0.000647 f : 0.002257 f+1 : 0.000864 f-1 : 0.000721 f+2 : 0.000007 f-2 : 0.000008 f+3 : 0.000005 f-3 : 0.000005 g0 : 0.000016 g : 0.000047 g+1 : 0.000013 g-1 : 0.000013 g+2 : 0.000001 g-2 : 0.000002 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000002 g-4 : 0.000000 1 O s : 0.012367 s : 0.012367 pz : 0.138733 p : 0.695422 px : 0.283755 py : 0.272935 dz2 : 0.003977 d : 0.007874 dxz : 0.001816 dyz : 0.001795 dx2y2 : 0.000120 dxy : 0.000167 f0 : 0.000323 f : 0.000696 f+1 : 0.000167 f-1 : 0.000163 f+2 : 0.000016 f-2 : 0.000026 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.011317 s : 0.011317 pz : 0.003472 p : 0.061986 px : 0.054339 py : 0.004176 dz2 : 0.000605 d : 0.004069 dxz : -0.000621 dyz : 0.000042 dx2y2 : 0.003022 dxy : 0.001021 f0 : -0.000015 f : 0.000279 f+1 : 0.000106 f-1 : 0.000011 f+2 : -0.000002 f-2 : -0.000006 f+3 : 0.000108 f-3 : 0.000077 3 N s : 0.012015 s : 0.012015 pz : 0.005730 p : 0.057876 px : 0.005906 py : 0.046241 dz2 : 0.000379 d : 0.003163 dxz : 0.000015 dyz : -0.000408 dx2y2 : 0.002200 dxy : 0.000977 f0 : -0.000010 f : 0.000265 f+1 : 0.000015 f-1 : 0.000106 f+2 : 0.000007 f-2 : -0.000003 f+3 : 0.000061 f-3 : 0.000088 4 N s : 0.011049 s : 0.011049 pz : 0.003239 p : 0.050339 px : 0.044266 py : 0.002834 dz2 : 0.000585 d : 0.004102 dxz : 0.000423 dyz : -0.000093 dx2y2 : 0.002256 dxy : 0.000931 f0 : -0.000014 f : 0.000253 f+1 : 0.000071 f-1 : 0.000007 f+2 : 0.000020 f-2 : 0.000002 f+3 : 0.000112 f-3 : 0.000054 5 N s : 0.011111 s : 0.011111 pz : 0.003884 p : 0.050482 px : 0.004065 py : 0.042533 dz2 : 0.000416 d : 0.002991 dxz : -0.000104 dyz : 0.000089 dx2y2 : 0.001952 dxy : 0.000639 f0 : -0.000015 f : 0.000196 f+1 : 0.000001 f-1 : 0.000064 f+2 : 0.000007 f-2 : 0.000005 f+3 : 0.000043 f-3 : 0.000092 6 S s : 0.003138 s : 0.003138 pz : 0.034101 p : 0.062860 px : 0.007172 py : 0.021587 dz2 : 0.005237 d : 0.010170 dxz : 0.002178 dyz : 0.002107 dx2y2 : 0.000359 dxy : 0.000288 f0 : 0.000490 f : 0.001061 f+1 : 0.000270 f-1 : 0.000243 f+2 : 0.000033 f-2 : 0.000040 f+3 : -0.000003 f-3 : -0.000012 7 C s : 0.000069 s : 0.000069 pz : 0.001727 p : 0.002031 px : -0.000246 py : 0.000549 dz2 : -0.000028 d : 0.000741 dxz : 0.000150 dyz : 0.000124 dx2y2 : -0.000008 dxy : 0.000502 8 C s : -0.000178 s : -0.000178 pz : 0.000162 p : -0.000132 px : -0.000047 py : -0.000247 dz2 : 0.000031 d : 0.000983 dxz : 0.000220 dyz : 0.000013 dx2y2 : 0.000096 dxy : 0.000623 9 C s : -0.000442 s : -0.000442 pz : 0.002151 p : 0.001605 px : -0.000063 py : -0.000483 dz2 : 0.000002 d : 0.000664 dxz : 0.000485 dyz : 0.000046 dx2y2 : 0.000031 dxy : 0.000100 10 C s : -0.000194 s : -0.000194 pz : 0.000087 p : 0.000596 px : 0.000305 py : 0.000204 dz2 : -0.000004 d : 0.000037 dxz : 0.000023 dyz : 0.000023 dx2y2 : -0.000024 dxy : 0.000020 11 C s : -0.000315 s : -0.000315 pz : 0.001967 p : 0.001829 px : -0.000323 py : 0.000185 dz2 : 0.000009 d : 0.000648 dxz : 0.000059 dyz : 0.000476 dx2y2 : 0.000018 dxy : 0.000086 12 C s : -0.000095 s : -0.000095 pz : -0.000005 p : -0.000241 px : -0.000285 py : 0.000050 dz2 : 0.000033 d : 0.000974 dxz : 0.000013 dyz : 0.000219 dx2y2 : 0.000015 dxy : 0.000694 13 C s : 0.000178 s : 0.000178 pz : 0.001518 p : 0.001667 px : 0.000472 py : -0.000323 dz2 : -0.000043 d : 0.000819 dxz : 0.000150 dyz : 0.000088 dx2y2 : -0.000011 dxy : 0.000634 14 C s : -0.000367 s : -0.000367 pz : 0.001214 p : 0.000268 px : -0.000233 py : -0.000712 dz2 : 0.000018 d : 0.001207 dxz : 0.000271 dyz : 0.000068 dx2y2 : 0.000395 dxy : 0.000455 15 C s : 0.000195 s : 0.000195 pz : 0.000141 p : 0.002192 px : 0.001136 py : 0.000915 dz2 : 0.000022 d : 0.000020 dxz : 0.000008 dyz : 0.000009 dx2y2 : -0.000030 dxy : 0.000011 16 C s : -0.000271 s : -0.000271 pz : 0.001373 p : 0.000644 px : -0.000556 py : -0.000173 dz2 : 0.000015 d : 0.001057 dxz : 0.000061 dyz : 0.000294 dx2y2 : 0.000449 dxy : 0.000237 17 C s : -0.000042 s : -0.000042 pz : -0.000149 p : -0.000941 px : -0.000101 py : -0.000691 dz2 : 0.000405 d : 0.001245 dxz : 0.000022 dyz : 0.000284 dx2y2 : 0.000396 dxy : 0.000138 18 C s : -0.000126 s : -0.000126 pz : 0.000029 p : -0.000605 px : -0.000480 py : -0.000155 dz2 : 0.000202 d : 0.001151 dxz : 0.000472 dyz : 0.000029 dx2y2 : 0.000398 dxy : 0.000051 19 C s : -0.000080 s : -0.000080 pz : -0.000125 p : -0.000832 px : -0.000131 py : -0.000577 dz2 : 0.000283 d : 0.001198 dxz : 0.000044 dyz : 0.000314 dx2y2 : 0.000551 dxy : 0.000006 20 C s : -0.000252 s : -0.000252 pz : 0.001030 p : -0.000086 px : -0.001048 py : -0.000068 dz2 : 0.000603 d : 0.001354 dxz : 0.000488 dyz : 0.000015 dx2y2 : 0.000164 dxy : 0.000084 21 C s : -0.000026 s : -0.000026 pz : 0.000478 p : 0.001493 px : 0.001084 py : -0.000068 dz2 : -0.000015 d : 0.000652 dxz : 0.000446 dyz : 0.000006 dx2y2 : 0.000128 dxy : 0.000087 22 H s : 0.001038 s : 0.001038 23 H s : 0.000484 s : 0.000484 24 H s : 0.000297 s : 0.000297 25 H s : 0.001804 s : 0.001804 26 H s : 0.001382 s : 0.001382 27 H s : 0.000454 s : 0.000454 28 H s : -0.000122 s : -0.000122 29 H s : 0.000236 s : 0.000236 30 H s : 0.000327 s : 0.000327 31 H s : 0.001311 s : 0.001311 32 H s : 0.001706 s : 0.001706 33 H s : 0.000276 s : 0.000276 34 H s : 0.001300 s : 0.001300 35 H s : 0.000311 s : 0.000311 36 H s : 0.002844 s : 0.002844 37 H s : 0.000205 s : 0.000205 38 H s : 0.000202 s : 0.000202 39 H s : -0.000264 s : -0.000264 40 H s : 0.000289 s : 0.000289 41 H s : 0.002549 s : 0.002549 42 H s : 0.003747 s : 0.003747 43 H s : 0.000605 s : 0.000605 44 H s : 0.000282 s : 0.000282 45 H s : 0.003137 s : 0.003137 46 H s : 0.000368 s : 0.000368 47 H s : 0.000430 s : 0.000430 48 H s : 0.003608 s : 0.003608 49 H s : 0.000399 s : 0.000399 50 H s : 0.000342 s : 0.000342 51 H s : 0.003059 s : 0.003059 52 H s : 0.000226 s : 0.000226 53 H s : 0.000583 s : 0.000583 54 H s : 0.000726 s : 0.000726 ***************************** * 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 25.0657 26.0000 0.9343 6.4564 3.2190 3.2373 1 O 8.7238 8.0000 -0.7238 1.9885 1.7799 0.2086 2 N 7.8634 7.0000 -0.8634 3.4088 3.4036 0.0052 3 N 7.9115 7.0000 -0.9115 3.4814 3.4768 0.0047 4 N 7.8020 7.0000 -0.8020 3.3922 3.3885 0.0037 5 N 7.7606 7.0000 -0.7606 3.3139 3.3102 0.0037 6 S 16.8256 16.0000 -0.8256 1.6462 1.6417 0.0045 7 C 5.8440 6.0000 0.1560 3.9836 3.9836 0.0000 8 C 5.9074 6.0000 0.0926 4.0452 4.0452 0.0000 9 C 5.8671 6.0000 0.1329 3.9736 3.9736 0.0000 10 C 6.2373 6.0000 -0.2373 4.1683 4.1683 0.0000 11 C 5.8724 6.0000 0.1276 3.9838 3.9838 0.0000 12 C 5.9174 6.0000 0.0826 4.0511 4.0511 0.0000 13 C 5.8538 6.0000 0.1462 4.0207 4.0207 0.0000 14 C 5.8900 6.0000 0.1100 4.0162 4.0162 0.0000 15 C 6.1891 6.0000 -0.1891 4.1655 4.1655 0.0000 16 C 5.8630 6.0000 0.1370 3.9991 3.9991 0.0000 17 C 6.0318 6.0000 -0.0318 3.8612 3.8612 0.0000 18 C 6.0659 6.0000 -0.0659 3.8987 3.8987 0.0000 19 C 6.0990 6.0000 -0.0990 3.8968 3.8968 0.0000 20 C 5.9035 6.0000 0.0965 3.9716 3.9716 0.0000 21 C 6.0998 6.0000 -0.0998 4.0670 4.0670 0.0000 22 H 0.9267 1.0000 0.0733 0.9615 0.9615 0.0000 23 H 0.8788 1.0000 0.1212 0.9787 0.9787 0.0000 24 H 0.8941 1.0000 0.1059 0.9759 0.9759 0.0000 25 H 0.9048 1.0000 0.0952 0.9654 0.9654 0.0000 26 H 0.9237 1.0000 0.0763 0.9563 0.9563 0.0000 27 H 0.8762 1.0000 0.1238 0.9706 0.9706 0.0000 28 H 0.8851 1.0000 0.1149 0.9457 0.9457 0.0000 29 H 0.8797 1.0000 0.1203 0.9538 0.9538 0.0000 30 H 0.8700 1.0000 0.1300 0.9691 0.9691 0.0000 31 H 0.9317 1.0000 0.0683 0.9569 0.9569 0.0000 32 H 0.9064 1.0000 0.0936 0.9648 0.9648 0.0000 33 H 0.8911 1.0000 0.1089 0.9727 0.9727 0.0000 34 H 0.9220 1.0000 0.0780 0.9581 0.9581 0.0000 35 H 0.8813 1.0000 0.1187 0.9770 0.9770 0.0000 36 H 0.9180 1.0000 0.0820 0.9522 0.9522 0.0000 37 H 0.8964 1.0000 0.1036 0.9760 0.9760 0.0000 38 H 0.8759 1.0000 0.1241 0.9710 0.9710 0.0000 39 H 0.8900 1.0000 0.1100 0.9449 0.9449 0.0000 40 H 0.8924 1.0000 0.1076 0.9781 0.9781 0.0000 41 H 0.9262 1.0000 0.0738 0.9582 0.9582 0.0000 42 H 0.9021 1.0000 0.0979 0.9581 0.9581 0.0000 43 H 0.8569 1.0000 0.1431 0.9619 0.9619 0.0000 44 H 0.8649 1.0000 0.1351 0.9752 0.9752 0.0000 45 H 0.8891 1.0000 0.1109 0.9525 0.9525 0.0000 46 H 0.8668 1.0000 0.1332 0.9805 0.9805 0.0000 47 H 0.8514 1.0000 0.1486 0.9515 0.9515 0.0000 48 H 0.8933 1.0000 0.1067 0.9520 0.9520 0.0000 49 H 0.8530 1.0000 0.1470 0.9671 0.9671 0.0000 50 H 0.8626 1.0000 0.1374 0.9757 0.9757 0.0000 51 H 0.9173 1.0000 0.0827 0.9611 0.9611 0.0000 52 H 0.8987 1.0000 0.1013 0.9739 0.9739 0.0000 53 H 0.8930 1.0000 0.1070 0.9284 0.9284 0.0000 54 H 0.8865 1.0000 0.1135 0.9405 0.9405 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.7057 B( 0-Fe, 2-N ) : 0.1780 B( 0-Fe, 3-N ) : 0.1545 B( 0-Fe, 4-N ) : 0.1908 B( 0-Fe, 5-N ) : 0.1581 B( 0-Fe, 6-S ) : 0.4193 B( 2-N , 13-C ) : 1.0246 B( 2-N , 14-C ) : 1.0131 B( 2-N , 20-C ) : 0.9785 B( 3-N , 7-C ) : 1.0351 B( 3-N , 16-C ) : 1.0091 B( 3-N , 17-C ) : 1.0370 B( 4-N , 8-C ) : 1.0031 B( 4-N , 9-C ) : 1.0097 B( 4-N , 18-C ) : 1.0472 B( 5-N , 11-C ) : 1.0112 B( 5-N , 12-C ) : 0.9982 B( 5-N , 19-C ) : 1.0331 B( 6-S , 21-C ) : 1.0742 B( 7-C , 8-C ) : 1.1833 B( 7-C , 22-H ) : 0.8759 B( 7-C , 23-H ) : 0.8428 B( 8-C , 24-H ) : 0.8798 B( 8-C , 25-H ) : 0.8606 B( 9-C , 10-C ) : 1.1368 B( 9-C , 26-H ) : 0.8766 B( 9-C , 27-H ) : 0.8588 B( 10-C , 11-C ) : 1.1386 B( 10-C , 28-H ) : 0.8914 B( 10-C , 29-H ) : 0.9061 B( 11-C , 30-H ) : 0.8599 B( 11-C , 31-H ) : 0.8744 B( 12-C , 13-C ) : 1.2032 B( 12-C , 32-H ) : 0.8577 B( 12-C , 33-H ) : 0.8815 B( 13-C , 34-H ) : 0.8694 B( 13-C , 35-H ) : 0.8397 B( 14-C , 15-C ) : 1.1477 B( 14-C , 36-H ) : 0.8935 B( 14-C , 37-H ) : 0.8740 B( 15-C , 16-C ) : 1.1462 B( 15-C , 38-H ) : 0.8782 B( 15-C , 39-H ) : 0.8929 B( 16-C , 40-H ) : 0.8734 B( 16-C , 41-H ) : 0.8807 B( 17-C , 42-H ) : 0.9036 B( 17-C , 43-H ) : 0.9144 B( 17-C , 44-H ) : 0.9130 B( 18-C , 45-H ) : 0.9178 B( 18-C , 46-H ) : 0.9152 B( 18-C , 47-H ) : 0.9098 B( 19-C , 48-H ) : 0.9172 B( 19-C , 49-H ) : 0.9100 B( 19-C , 50-H ) : 0.9173 B( 20-C , 21-C ) : 1.1512 B( 20-C , 51-H ) : 0.8668 B( 20-C , 52-H ) : 0.8833 B( 21-C , 53-H ) : 0.9003 B( 21-C , 54-H ) : 0.8793 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 3 sec Total time .... 183.594 sec Sum of individual times .... 180.962 sec ( 98.6%) Fock matrix formation .... 172.456 sec ( 93.9%) Split-RI-J .... 18.883 sec ( 10.9% of F) Chain of spheres X .... 123.055 sec ( 71.4% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 12.513 sec ( 7.3% of F) Basis function eval. .... 1.204 sec ( 9.6% of XC) Density eval. .... 2.547 sec ( 20.4% of XC) XC-Functional eval. .... 0.199 sec ( 1.6% of XC) XC-Potential eval. .... 2.990 sec ( 23.9% of XC) Diagonalization .... 3.499 sec ( 1.9%) Density matrix formation .... 0.157 sec ( 0.1%) Population analysis .... 0.188 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 .... 1.212 sec ( 0.7%) Grid generation .... 2.802 sec ( 1.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2545.039990459512 ------------------------- -------------------- *************************************** * 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_O-.gbw Electron density file ... 008_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.159605, -0.043191 -0.156909) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.83650 1.89880 -1.21739 Nuclear contribution : -2.17165 -2.17841 2.15826 ----------------------------------------- Total Dipole Moment : -0.33515 -0.27960 0.94087 ----------------------------------------- Magnitude (a.u.) : 1.03718 Magnitude (Debye) : 2.63630 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.010571 0.010108 0.007612 Rotational constants in MHz : 316.921325 303.025090 228.207623 Dipole components along the rotational axes: x,y,z [a.u.] : -0.544868 0.050957 0.881058 x,y,z [Debye]: -1.384944 0.129522 2.239471 ************************************************************ * 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 ... 55 Basis set dimensions ... 532 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 2.0 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 210.6 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.3 sec) Transforming the overlap derivative matrices ... done ( 0.5 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 28.9 sec) Making the Q(x) pseudodensities ... done ( 1.1 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.6 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 127.0 sec) Exchange-correlation integral derivatives ... done ( 195.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.4 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 221.6 sec) XC Response fock operator R(S(x)) ... done ( 85.5 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 10.5 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.106515180013 CP-SCF ITERATION 2: 0.002210535177 CP-SCF ITERATION 3: 0.000364638762 CP-SCF ITERATION 4: 0.000067462528 CP-SCF ITERATION 5: 0.000008607920 CP-SCF ITERATION 6: 0.000003136805 CP-SCF ITERATION 7: 0.000000452037 CP-SCF ITERATION 8: 0.000000061208 CP-SCF ITERATION 9: 0.000000017255 CP-SCF ITERATION 10: 0.000000009841 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.006765186579 CP-SCF ITERATION 2: 0.000637466287 CP-SCF ITERATION 3: 0.000032199173 CP-SCF ITERATION 4: 0.000003446227 CP-SCF ITERATION 5: 0.000001050769 CP-SCF ITERATION 6: 0.000000297040 CP-SCF ITERATION 7: 0.000000061406 CP-SCF ITERATION 8: 0.000000010411 CP-SCF ITERATION 9: 0.000000009874 ... done ( 2095.3 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 ( 3.3 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 496.9 sec) Exchange-correlation Hessian ... done ( 77.5 sec) Dipol derivatives ... done ( 9.9 sec) Total SCF Hessian time: 0 days 1 hours 0 min 4 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2348.2 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: 78.23 cm**-1 7: 85.68 cm**-1 8: 107.23 cm**-1 9: 124.90 cm**-1 10: 139.76 cm**-1 11: 143.64 cm**-1 12: 160.68 cm**-1 13: 170.17 cm**-1 14: 180.98 cm**-1 15: 187.65 cm**-1 16: 191.34 cm**-1 17: 201.88 cm**-1 18: 213.45 cm**-1 19: 222.13 cm**-1 20: 229.46 cm**-1 21: 236.35 cm**-1 22: 243.39 cm**-1 23: 250.74 cm**-1 24: 258.82 cm**-1 25: 265.55 cm**-1 26: 270.92 cm**-1 27: 286.46 cm**-1 28: 293.29 cm**-1 29: 295.75 cm**-1 30: 326.67 cm**-1 31: 336.14 cm**-1 32: 367.09 cm**-1 33: 375.21 cm**-1 34: 390.75 cm**-1 35: 400.38 cm**-1 36: 404.96 cm**-1 37: 426.39 cm**-1 38: 440.91 cm**-1 39: 450.67 cm**-1 40: 459.45 cm**-1 41: 465.19 cm**-1 42: 490.57 cm**-1 43: 495.04 cm**-1 44: 509.42 cm**-1 45: 522.65 cm**-1 46: 575.51 cm**-1 47: 590.65 cm**-1 48: 699.56 cm**-1 49: 712.70 cm**-1 50: 718.83 cm**-1 51: 745.01 cm**-1 52: 765.91 cm**-1 53: 796.42 cm**-1 54: 849.85 cm**-1 55: 856.65 cm**-1 56: 860.40 cm**-1 57: 875.44 cm**-1 58: 879.99 cm**-1 59: 916.44 cm**-1 60: 934.34 cm**-1 61: 945.76 cm**-1 62: 963.75 cm**-1 63: 968.57 cm**-1 64: 978.18 cm**-1 65: 990.64 cm**-1 66: 1004.45 cm**-1 67: 1023.20 cm**-1 68: 1031.88 cm**-1 69: 1041.72 cm**-1 70: 1049.35 cm**-1 71: 1063.85 cm**-1 72: 1068.56 cm**-1 73: 1093.11 cm**-1 74: 1094.14 cm**-1 75: 1112.65 cm**-1 76: 1119.60 cm**-1 77: 1122.97 cm**-1 78: 1132.96 cm**-1 79: 1143.16 cm**-1 80: 1144.75 cm**-1 81: 1150.66 cm**-1 82: 1161.19 cm**-1 83: 1186.50 cm**-1 84: 1210.59 cm**-1 85: 1217.10 cm**-1 86: 1225.31 cm**-1 87: 1236.23 cm**-1 88: 1250.28 cm**-1 89: 1260.89 cm**-1 90: 1277.19 cm**-1 91: 1283.23 cm**-1 92: 1289.59 cm**-1 93: 1291.55 cm**-1 94: 1308.67 cm**-1 95: 1311.15 cm**-1 96: 1322.55 cm**-1 97: 1330.74 cm**-1 98: 1337.22 cm**-1 99: 1342.39 cm**-1 100: 1366.16 cm**-1 101: 1371.64 cm**-1 102: 1373.53 cm**-1 103: 1377.05 cm**-1 104: 1393.45 cm**-1 105: 1396.96 cm**-1 106: 1401.60 cm**-1 107: 1403.14 cm**-1 108: 1405.52 cm**-1 109: 1412.17 cm**-1 110: 1412.80 cm**-1 111: 1413.92 cm**-1 112: 1416.05 cm**-1 113: 1417.59 cm**-1 114: 1420.29 cm**-1 115: 1420.79 cm**-1 116: 1425.15 cm**-1 117: 1427.57 cm**-1 118: 1428.44 cm**-1 119: 1431.32 cm**-1 120: 1435.53 cm**-1 121: 1436.63 cm**-1 122: 1440.87 cm**-1 123: 1444.43 cm**-1 124: 1445.39 cm**-1 125: 1449.01 cm**-1 126: 1451.58 cm**-1 127: 1453.82 cm**-1 128: 1456.39 cm**-1 129: 1459.84 cm**-1 130: 1462.91 cm**-1 131: 1471.55 cm**-1 132: 2955.35 cm**-1 133: 2962.12 cm**-1 134: 2969.22 cm**-1 135: 2972.92 cm**-1 136: 2973.98 cm**-1 137: 2978.98 cm**-1 138: 2980.19 cm**-1 139: 2981.54 cm**-1 140: 2982.25 cm**-1 141: 2984.07 cm**-1 142: 3003.70 cm**-1 143: 3017.80 cm**-1 144: 3025.00 cm**-1 145: 3041.50 cm**-1 146: 3043.17 cm**-1 147: 3069.92 cm**-1 148: 3084.76 cm**-1 149: 3089.81 cm**-1 150: 3104.93 cm**-1 151: 3115.31 cm**-1 152: 3115.64 cm**-1 153: 3117.77 cm**-1 154: 3119.48 cm**-1 155: 3121.53 cm**-1 156: 3122.25 cm**-1 157: 3123.79 cm**-1 158: 3126.19 cm**-1 159: 3128.82 cm**-1 160: 3134.19 cm**-1 161: 3139.91 cm**-1 162: 3171.09 cm**-1 163: 3172.23 cm**-1 164: 3177.95 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 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 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0.000542 -0.000115 0.001123 97 -0.002955 0.000738 -0.006182 98 0.002568 -0.000622 0.005467 99 -0.009045 0.002085 -0.018938 100 0.005187 -0.001187 0.010667 101 0.017039 -0.003907 0.034889 102 -0.000895 0.000070 -0.001203 103 0.000210 0.000014 0.000296 104 -0.000011 -0.000022 0.000046 105 -0.001501 0.000282 -0.002273 106 0.001181 -0.000229 0.002089 107 0.004864 -0.000965 0.007839 108 -0.000102 0.000008 0.000196 109 0.000025 0.000024 0.000030 110 0.000011 -0.000013 0.000016 111 0.000015 0.000673 -0.000180 112 0.000087 0.000874 -0.000115 113 -0.000084 -0.002576 0.000603 114 0.000347 0.001641 0.000011 115 0.000582 0.002781 0.000021 116 -0.003355 -0.016027 -0.000185 117 -0.000564 -0.002159 0.000079 118 -0.000579 -0.002502 0.000123 119 -0.000354 -0.001425 0.000060 120 -0.000084 -0.000683 -0.000005 121 -0.000026 -0.000965 -0.000031 122 0.000243 0.003315 0.000079 123 -0.000040 -0.000122 -0.000023 124 0.000700 0.004982 0.000239 125 0.000119 0.000774 0.000022 126 0.000585 0.000976 -0.000114 127 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-0.000086 -0.000563 -0.000041 159 -0.000447 0.000067 -0.000593 160 -0.000087 0.000018 -0.000107 161 0.000562 -0.000144 0.000814 162 -0.000018 0.000114 -0.000184 163 -0.003582 0.001285 -0.006961 164 0.000261 -0.000039 0.000548 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 78.23 2.248125 ( 1.193292 0.796075 0.436400) 7: 85.68 11.746109 ( 1.562677 3.028730 -0.361858) 8: 107.23 9.562929 ( -1.098247 2.473694 1.495867) 9: 124.90 6.021839 ( -0.687748 1.210176 2.020969) 10: 139.76 7.449083 ( -1.632136 2.136187 0.471086) 11: 143.64 3.386128 ( -1.556463 -0.881149 0.432583) 12: 160.68 9.180237 ( 0.684731 2.168657 -2.002076) 13: 170.17 6.460347 ( -0.748696 -0.177035 2.422491) 14: 180.98 22.626914 ( 0.253342 -3.321226 -3.395908) 15: 187.65 4.647615 ( -1.196891 -0.824616 -1.592192) 16: 191.34 26.585937 ( 2.090902 3.632572 -3.003079) 17: 201.88 14.605713 ( -1.533007 2.081986 -2.814416) 18: 213.45 3.104000 ( -0.863297 -1.375112 0.683949) 19: 222.13 7.986403 ( 1.781322 -0.837090 -2.027948) 20: 229.46 23.042774 ( -3.754002 -0.982928 -2.825614) 21: 236.35 2.759069 ( 1.626412 -0.124258 -0.313709) 22: 243.39 45.051197 ( 5.082120 -4.361372 0.449098) 23: 250.74 34.425220 ( -0.861095 -5.760925 0.703901) 24: 258.82 58.456703 ( -4.856892 -5.882871 0.509042) 25: 265.55 55.357580 ( 7.147652 -1.733828 -1.123608) 26: 270.92 14.003636 ( -3.359889 -1.102015 -1.224885) 27: 286.46 40.951436 ( 2.949473 -5.454021 -1.582942) 28: 293.29 3.010062 ( 0.105138 -1.579226 0.710671) 29: 295.75 4.255935 ( -1.918342 0.742888 -0.154976) 30: 326.67 2.639037 ( -0.635408 -0.812701 1.254915) 31: 336.14 5.214801 ( 0.695410 1.271932 -1.764481) 32: 367.09 6.374840 ( -0.268926 2.269473 -1.073317) 33: 375.21 2.762333 ( 1.368990 0.617091 -0.712319) 34: 390.75 6.188857 ( 1.362609 -2.023004 -0.489500) 35: 400.38 11.868985 ( -3.363415 -0.719992 -0.195024) 36: 404.96 10.063039 ( -2.179530 1.891243 1.317532) 37: 426.39 1.161216 ( 0.630031 0.765321 -0.422565) 38: 440.91 27.194982 ( 3.596891 3.767737 -0.248014) 39: 450.67 23.205822 ( 1.196859 -4.553322 1.020100) 40: 459.45 17.763608 ( 2.505853 -3.132207 -1.293673) 41: 465.19 36.547859 ( 4.744141 -3.726777 -0.390027) 42: 490.57 4.685136 ( 1.481750 -1.549429 0.298032) 43: 495.04 0.581983 ( 0.761574 -0.033760 -0.029134) 44: 509.42 14.690970 ( 0.267202 3.500403 -1.538424) 45: 522.65 9.348737 ( 2.511784 0.336929 1.710602) 46: 575.51 15.732444 ( 2.623613 2.677834 -1.295493) 47: 590.65 1.522513 ( -0.943543 -0.618865 0.499246) 48: 699.56 18.178099 ( -4.136844 -1.031797 -0.004239) 49: 712.70 103.613186 ( 1.578655 2.694558 9.688157) 50: 718.83 120.322862 ( -3.848431 -1.609981 10.144969) 51: 745.01 38.349767 ( -1.328602 3.338997 -5.043380) 52: 765.91 5.819805 ( -0.711660 1.983199 1.174847) 53: 796.42 105.091424 ( 7.262815 -7.221687 0.436090) 54: 849.85 28.304412 ( 3.736729 -3.782709 -0.179936) 55: 856.65 1.137832 ( 0.424608 -0.882630 0.422497) 56: 860.40 0.314424 ( -0.005117 0.206006 0.521498) 57: 875.44 3.745445 ( 1.400365 -1.316083 0.228798) 58: 879.99 10.373347 ( -1.717448 2.071006 1.770495) 59: 916.44 46.939697 ( 4.531198 5.103176 -0.604597) 60: 934.34 0.907418 ( -0.715456 0.580079 0.243000) 61: 945.76 1.906791 ( -0.468306 -1.163969 -0.576764) 62: 963.75 0.410635 ( -0.082468 -0.630947 0.075762) 63: 968.57 7.748859 ( -1.556462 -2.307857 -0.008852) 64: 978.18 27.205528 ( -4.382101 -1.709012 2.254328) 65: 990.64 95.681481 ( -5.698645 -7.937816 0.444973) 66: 1004.45 13.223008 ( -1.707885 3.107812 0.804761) 67: 1023.20 58.419464 ( 0.190595 -7.638669 0.184048) 68: 1031.88 45.124690 ( -4.480199 -4.301658 2.558954) 69: 1041.72 61.370493 ( -7.357986 -1.052674 2.474352) 70: 1049.35 37.972891 ( 5.383711 2.654136 1.394311) 71: 1063.85 40.000617 ( -4.006280 2.551912 -4.175893) 72: 1068.56 20.891242 ( 4.300353 -1.541989 -0.143098) 73: 1093.11 7.641774 ( 1.868699 1.897453 0.741221) 74: 1094.14 3.709184 ( 0.818598 1.128706 1.328572) 75: 1112.65 20.692248 ( 1.920032 -4.071680 -0.653565) 76: 1119.60 8.969744 ( -0.570199 2.721988 1.111485) 77: 1122.97 1.724615 ( -1.282912 0.199782 -0.197072) 78: 1132.96 32.784109 ( -1.062270 -3.416928 -4.469932) 79: 1143.16 4.117956 ( 1.210931 -1.576953 -0.405979) 80: 1144.75 52.416823 ( -1.514972 -0.566141 -7.056994) 81: 1150.66 15.989866 ( -1.365886 3.438611 1.516634) 82: 1161.19 33.731982 ( -2.615237 -1.306914 -5.018416) 83: 1186.50 19.156309 ( -3.494130 2.492715 0.856583) 84: 1210.59 3.999465 ( -1.140584 -1.361189 -0.919618) 85: 1217.10 12.591321 ( -1.732851 -1.493565 -2.712529) 86: 1225.31 11.406511 ( 0.305794 0.788324 -3.269793) 87: 1236.23 7.231198 ( 0.497847 2.586703 0.540663) 88: 1250.28 37.922280 ( -5.155971 0.486701 3.331871) 89: 1260.89 8.938472 ( -1.533250 2.331348 -1.073514) 90: 1277.19 0.362144 ( -0.393803 0.419719 0.175784) 91: 1283.23 11.019156 ( -2.644503 1.950769 0.469318) 92: 1289.59 1.625310 ( -0.431074 0.797390 -0.896468) 93: 1291.55 2.871632 ( 0.765855 -1.460639 0.389401) 94: 1308.67 30.847882 ( 1.377834 1.342093 -5.210398) 95: 1311.15 14.441679 ( 1.752393 -1.221726 3.142958) 96: 1322.55 11.121252 ( -2.621510 1.926468 -0.733250) 97: 1330.74 18.494732 ( -2.956717 2.403334 -1.994127) 98: 1337.22 7.215982 ( 1.249272 1.103042 2.106798) 99: 1342.39 43.140105 ( 2.814012 2.048851 -5.569888) 100: 1366.16 1.361217 ( -1.076436 0.396897 -0.212073) 101: 1371.64 17.693177 ( -0.132448 4.041699 1.157716) 102: 1373.53 37.165691 ( 4.829806 3.440727 1.414236) 103: 1377.05 1.063953 ( 0.956245 -0.011267 0.386550) 104: 1393.45 6.808485 ( 1.863444 1.757789 0.496223) 105: 1396.96 5.848887 ( 0.739804 -1.857358 1.360808) 106: 1401.60 14.347560 ( -2.001920 3.018298 1.108944) 107: 1403.14 6.694023 ( 1.890449 -1.659424 0.605424) 108: 1405.52 3.503115 ( 0.647956 -1.751745 0.121074) 109: 1412.17 2.575289 ( -1.440046 0.677139 -0.207458) 110: 1412.80 7.104536 ( -0.194909 2.657133 -0.078692) 111: 1413.92 11.132993 ( 2.078849 -2.379937 -1.071111) 112: 1416.05 15.251170 ( 2.649930 2.752521 -0.807879) 113: 1417.59 26.537073 ( -3.415578 -3.515428 1.585138) 114: 1420.29 20.152824 ( -3.043286 1.381319 -2.997197) 115: 1420.79 18.976494 ( -2.188273 0.011574 3.766672) 116: 1425.15 8.341808 ( 0.590699 -2.224739 -1.744540) 117: 1427.57 7.195695 ( 0.000064 2.281620 1.410640) 118: 1428.44 3.876967 ( 0.949561 -1.250840 -1.187729) 119: 1431.32 35.851868 ( 2.297304 -1.774136 5.237051) 120: 1435.53 6.033999 ( -0.583010 2.175682 0.980055) 121: 1436.63 4.924341 ( -1.423729 1.656526 0.391481) 122: 1440.87 15.735110 ( 0.969686 -1.942167 3.320061) 123: 1444.43 23.066411 ( 4.294029 -0.739609 -2.020074) 124: 1445.39 25.456348 ( -1.372134 -3.751585 -3.082078) 125: 1449.01 29.815465 ( 3.202603 -4.284260 -1.097231) 126: 1451.58 34.247388 ( 5.473398 1.995900 0.552893) 127: 1453.82 36.829630 ( -2.714221 3.105448 4.451834) 128: 1456.39 18.096915 ( -3.407168 -1.878328 -1.720466) 129: 1459.84 11.847819 ( -0.854468 -3.298192 0.489522) 130: 1462.91 26.146480 ( -1.210956 2.104347 -4.500199) 131: 1471.55 20.814931 ( 1.803282 -0.765398 -4.120348) 132: 2955.35 142.163891 ( 1.259574 -11.036802 4.332017) 133: 2962.12 136.085185 ( 10.624640 2.199431 -4.285407) 134: 2969.22 74.405203 ( -3.050859 7.431521 -3.141649) 135: 2972.92 144.316151 ( -0.466282 -11.781752 -2.299793) 136: 2973.98 91.012253 ( 0.927918 9.102605 2.700705) 137: 2978.98 10.289303 ( -0.078084 3.064414 0.944762) 138: 2980.19 200.020970 ( 7.349995 -11.564271 -3.502308) 139: 2981.54 38.647701 ( 3.991392 0.989552 4.662325) 140: 2982.25 190.986243 ( 13.341644 0.686646 3.537697) 141: 2984.07 134.878115 (-11.433970 -1.063398 -1.735406) 142: 3003.70 131.702571 ( 6.528758 -8.870515 3.223641) 143: 3017.80 110.619613 ( 9.163083 -4.709464 -2.116239) 144: 3025.00 106.074025 ( -7.312480 6.089398 3.939657) 145: 3041.50 53.476392 ( -4.806526 -5.240918 1.704839) 146: 3043.17 31.848324 ( -3.746099 -4.098291 1.009492) 147: 3069.92 23.031993 ( 1.269526 3.837799 -2.586811) 148: 3084.76 15.641239 ( 0.864664 1.399853 3.596388) 149: 3089.81 23.358070 ( 2.287999 2.678659 3.308763) 150: 3104.93 9.513538 ( 0.018720 -1.987986 2.358198) 151: 3115.31 10.521714 ( -2.764777 0.520239 1.614643) 152: 3115.64 19.035486 ( -2.417172 -0.353356 3.614956) 153: 3117.77 21.938542 ( 0.035909 -4.658727 0.483237) 154: 3119.48 2.468730 ( 0.502325 1.086813 1.017466) 155: 3121.53 2.755377 ( 0.021345 -1.159171 1.187958) 156: 3122.25 20.163084 ( -0.427883 3.098057 3.222118) 157: 3123.79 12.661000 ( -0.178684 -0.576892 3.506603) 158: 3126.19 15.252077 ( -1.423655 1.965216 -3.059936) 159: 3128.82 10.039980 ( 0.758313 -0.039966 3.076255) 160: 3134.19 16.525555 ( 0.793438 0.258644 -3.978582) 161: 3139.91 15.265970 ( 0.733750 -0.085922 -3.836691) 162: 3171.09 15.408328 ( 1.076053 -3.767387 -0.239232) 163: 3172.23 10.289842 ( -3.191064 -0.078738 -0.317414) 164: 3177.95 13.781815 ( 3.551099 1.080596 -0.061842) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 159 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 373.37 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. 78.23 E(vib) ... 0.49 freq. 85.68 E(vib) ... 0.48 freq. 107.23 E(vib) ... 0.45 freq. 124.90 E(vib) ... 0.43 freq. 139.76 E(vib) ... 0.41 freq. 143.64 E(vib) ... 0.41 freq. 160.68 E(vib) ... 0.39 freq. 170.17 E(vib) ... 0.38 freq. 180.98 E(vib) ... 0.37 freq. 187.65 E(vib) ... 0.36 freq. 191.34 E(vib) ... 0.36 freq. 201.88 E(vib) ... 0.35 freq. 213.45 E(vib) ... 0.34 freq. 222.13 E(vib) ... 0.33 freq. 229.46 E(vib) ... 0.32 freq. 236.35 E(vib) ... 0.32 freq. 243.39 E(vib) ... 0.31 freq. 250.74 E(vib) ... 0.30 freq. 258.82 E(vib) ... 0.30 freq. 265.55 E(vib) ... 0.29 freq. 270.92 E(vib) ... 0.29 freq. 286.46 E(vib) ... 0.27 freq. 293.29 E(vib) ... 0.27 freq. 295.75 E(vib) ... 0.27 freq. 326.67 E(vib) ... 0.24 freq. 336.14 E(vib) ... 0.24 freq. 367.09 E(vib) ... 0.22 freq. 375.21 E(vib) ... 0.21 freq. 390.75 E(vib) ... 0.20 freq. 400.38 E(vib) ... 0.19 freq. 404.96 E(vib) ... 0.19 freq. 426.39 E(vib) ... 0.18 freq. 440.91 E(vib) ... 0.17 freq. 450.67 E(vib) ... 0.17 freq. 459.45 E(vib) ... 0.16 freq. 465.19 E(vib) ... 0.16 freq. 490.57 E(vib) ... 0.15 freq. 495.04 E(vib) ... 0.14 freq. 509.42 E(vib) ... 0.14 freq. 522.65 E(vib) ... 0.13 freq. 575.51 E(vib) ... 0.11 freq. 590.65 E(vib) ... 0.10 freq. 699.56 E(vib) ... 0.07 freq. 712.70 E(vib) ... 0.07 freq. 718.83 E(vib) ... 0.07 freq. 745.01 E(vib) ... 0.06 freq. 765.91 E(vib) ... 0.06 freq. 796.42 E(vib) ... 0.05 freq. 849.85 E(vib) ... 0.04 freq. 856.65 E(vib) ... 0.04 freq. 860.40 E(vib) ... 0.04 freq. 875.44 E(vib) ... 0.04 freq. 879.99 E(vib) ... 0.04 freq. 916.44 E(vib) ... 0.03 freq. 934.34 E(vib) ... 0.03 freq. 945.76 E(vib) ... 0.03 freq. 963.75 E(vib) ... 0.03 freq. 968.57 E(vib) ... 0.03 freq. 978.18 E(vib) ... 0.03 freq. 990.64 E(vib) ... 0.02 freq. 1004.45 E(vib) ... 0.02 freq. 1023.20 E(vib) ... 0.02 freq. 1031.88 E(vib) ... 0.02 freq. 1041.72 E(vib) ... 0.02 freq. 1049.35 E(vib) ... 0.02 freq. 1063.85 E(vib) ... 0.02 freq. 1068.56 E(vib) ... 0.02 freq. 1093.11 E(vib) ... 0.02 freq. 1094.14 E(vib) ... 0.02 freq. 1112.65 E(vib) ... 0.01 freq. 1119.60 E(vib) ... 0.01 freq. 1122.97 E(vib) ... 0.01 freq. 1132.96 E(vib) ... 0.01 freq. 1143.16 E(vib) ... 0.01 freq. 1144.75 E(vib) ... 0.01 freq. 1150.66 E(vib) ... 0.01 freq. 1161.19 E(vib) ... 0.01 freq. 1186.50 E(vib) ... 0.01 freq. 1210.59 E(vib) ... 0.01 freq. 1217.10 E(vib) ... 0.01 freq. 1225.31 E(vib) ... 0.01 freq. 1236.23 E(vib) ... 0.01 freq. 1250.28 E(vib) ... 0.01 freq. 1260.89 E(vib) ... 0.01 freq. 1277.19 E(vib) ... 0.01 freq. 1283.23 E(vib) ... 0.01 freq. 1289.59 E(vib) ... 0.01 freq. 1291.55 E(vib) ... 0.01 freq. 1308.67 E(vib) ... 0.01 freq. 1311.15 E(vib) ... 0.01 freq. 1322.55 E(vib) ... 0.01 freq. 1330.74 E(vib) ... 0.01 freq. 1337.22 E(vib) ... 0.01 freq. 1342.39 E(vib) ... 0.01 freq. 1366.16 E(vib) ... 0.01 freq. 1371.64 E(vib) ... 0.01 freq. 1373.53 E(vib) ... 0.01 freq. 1377.05 E(vib) ... 0.01 freq. 1393.45 E(vib) ... 0.00 freq. 1396.96 E(vib) ... 0.00 freq. 1401.60 E(vib) ... 0.00 freq. 1403.14 E(vib) ... 0.00 freq. 1405.52 E(vib) ... 0.00 freq. 1412.17 E(vib) ... 0.00 freq. 1412.80 E(vib) ... 0.00 freq. 1413.92 E(vib) ... 0.00 freq. 1416.05 E(vib) ... 0.00 freq. 1417.59 E(vib) ... 0.00 freq. 1420.29 E(vib) ... 0.00 freq. 1420.79 E(vib) ... 0.00 freq. 1425.15 E(vib) ... 0.00 freq. 1427.57 E(vib) ... 0.00 freq. 1428.44 E(vib) ... 0.00 freq. 1431.32 E(vib) ... 0.00 freq. 1435.53 E(vib) ... 0.00 freq. 1436.63 E(vib) ... 0.00 freq. 1440.87 E(vib) ... 0.00 freq. 1444.43 E(vib) ... 0.00 freq. 1445.39 E(vib) ... 0.00 freq. 1449.01 E(vib) ... 0.00 freq. 1451.58 E(vib) ... 0.00 freq. 1453.82 E(vib) ... 0.00 freq. 1456.39 E(vib) ... 0.00 freq. 1459.84 E(vib) ... 0.00 freq. 1462.91 E(vib) ... 0.00 freq. 1471.55 E(vib) ... 0.00 freq. 2955.35 E(vib) ... 0.00 freq. 2962.12 E(vib) ... 0.00 freq. 2969.22 E(vib) ... 0.00 freq. 2972.92 E(vib) ... 0.00 freq. 2973.98 E(vib) ... 0.00 freq. 2978.98 E(vib) ... 0.00 freq. 2980.19 E(vib) ... 0.00 freq. 2981.54 E(vib) ... 0.00 freq. 2982.25 E(vib) ... 0.00 freq. 2984.07 E(vib) ... 0.00 freq. 3003.70 E(vib) ... 0.00 freq. 3017.80 E(vib) ... 0.00 freq. 3025.00 E(vib) ... 0.00 freq. 3041.50 E(vib) ... 0.00 freq. 3043.17 E(vib) ... 0.00 freq. 3069.92 E(vib) ... 0.00 freq. 3084.76 E(vib) ... 0.00 freq. 3089.81 E(vib) ... 0.00 freq. 3104.93 E(vib) ... 0.00 freq. 3115.31 E(vib) ... 0.00 freq. 3115.64 E(vib) ... 0.00 freq. 3117.77 E(vib) ... 0.00 freq. 3119.48 E(vib) ... 0.00 freq. 3121.53 E(vib) ... 0.00 freq. 3122.25 E(vib) ... 0.00 freq. 3123.79 E(vib) ... 0.00 freq. 3126.19 E(vib) ... 0.00 freq. 3128.82 E(vib) ... 0.00 freq. 3134.19 E(vib) ... 0.00 freq. 3139.91 E(vib) ... 0.00 freq. 3171.09 E(vib) ... 0.00 freq. 3172.23 E(vib) ... 0.00 freq. 3177.95 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 ... -2545.03999046 Eh Zero point energy ... 0.49024881 Eh 307.64 kcal/mol Thermal vibrational correction ... 0.02056730 Eh 12.91 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 -2544.52634181 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02339984 Eh 14.68 kcal/mol Non-thermal (ZPE) correction 0.49024881 Eh 307.64 kcal/mol ----------------------------------------------------------------------- Total correction 0.51364865 Eh 322.32 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2544.52634181 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2544.52539760 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: 0.010571 0.010108 0.007612 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 ... 0.03463258 Eh 21.73 kcal/mol Rotational entropy ... 0.01613049 Eh 10.12 kcal/mol Translational entropy ... 0.02073702 Eh 13.01 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07319183 Eh 45.93 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2544.52539760 Eh Total entropy correction ... -0.07319183 Eh -45.93 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2544.59858943 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.44140103 Eh 276.98 kcal/mol Timings for individual modules: Sum of individual times ... 3798.871 sec (= 63.315 min) GTO integral calculation ... 4.836 sec (= 0.081 min) 0.1 % SCF iterations ... 188.211 sec (= 3.137 min) 5.0 % Analytical frequency calculation... 3605.824 sec (= 60.097 min) 94.9 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 3 minutes 22 seconds 129 msec