***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 025_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(BP2)]2++H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 2 6 | 12> Fe 0.01034327174627 0.00567929510493 -0.08335801140561 newGTO "def2-TZVPP" end | 13> O 0.00511055823178 0.00510741783966 1.72612875619436 newGTO "def2-TZVP" end | 14> H 0.10678461473582 0.72706126230072 2.35355219021853 newGTO "def2-TZVP" end | 15> N 2.11213565507495 -0.01698656663411 -0.75017273758155 newGTO "def2-TZVP" end | 16> N 0.5664793585215 2.0828986065189 -0.10738515011351 newGTO "def2-TZVP" end | 17> N -2.04913499512847 -0.29039638307121 -0.3292216468803 newGTO "def2-TZVP" end | 18> N 0.53808589299237 -2.08132752253687 -0.16389982346401 newGTO "def2-TZVP" end | 19> N -0.28357091523452 0.21906931317538 -2.40764284012049 newGTO "def2-TZVP" end | 20> C 2.3992900112228 1.26160304158521 -1.43056842743889 | 21> C 1.89390843635418 1.32445165911926 -2.89451976433249 | 22> C 2.32528594148917 0.06901124327272 -3.62225061208091 | 23> C 1.7243082665585 -1.16609280926322 -2.97106269232847 | 24> O 2.99978598800144 0.05371171946562 -4.61637415494141 | 25> C 2.48073747680552 2.53639358406154 -3.62021186062007 | 26> C 0.371970064377 1.37689525904193 -3.02568898911746 | 27> C 2.23363735607768 -2.3752419362803 -3.76280225480707 | 28> C 0.19776028217577 -1.02069946145032 -3.04122643837301 | 29> O 1.37613130258202 -2.7735809331131 -4.6766294861745 | 30> C 1.78375594556048 -3.84684504486815 -5.51968740550718 | 31> H 2.08348911745016 -4.71544540503266 -4.91268836956387 | 32> H 2.62977626048406 -3.52770548925777 -6.14903346393396 | 33> H 0.91195165083143 -4.08975600452345 -6.14121820100762 | 34> O 3.31893363810034 -2.86360781372973 -3.57548150481307 | 35> O 3.76475617602902 2.6789180432467 -3.36377194805594 | 36> C 4.4509014579714 3.73271115158204 -4.03098369326094 | 37> H 4.45810681339737 3.54651367711669 -5.11689047091824 | 38> H 5.47336563533518 3.72383385264718 -3.63187931996536 | 39> H 3.96241794376196 4.69784133106345 -3.82393507102101 | 40> O 1.83598842836684 3.24676843181605 -4.34701897723814 | 41> C 1.76857735929179 2.3665803315986 -0.62415507799229 | 42> C -1.73043497809569 0.35638206720405 -2.62990100642377 | 43> C 1.69638732065673 -2.37951091600257 -0.7658072313799 | 44> C -0.10711497197985 3.01083571197114 0.57231005899308 | 45> C 0.39957325735978 4.28735018089958 0.76782389672946 | 46> C 1.65533575578334 4.58844245960152 0.25383455596739 | 47> C 2.35172895938762 3.61441341785615 -0.4556757993378 | 48> H 3.34374842469339 3.81546344773404 -0.86358103687894 | 49> H 2.0989892610245 5.57516488587332 0.41068032057668 | 50> H -1.07861411450138 2.7170096134897 0.97669462880633 | 51> C 2.2624276153261 -3.64246676973096 -0.66903208664312 | 52> C 1.60120825337334 -4.61509694654811 0.07456326828808 | 53> C 0.39849139662491 -4.29589112705584 0.69288528767072 | 54> C -0.09785670828627 -3.00879744857889 0.55149326529561 | 55> H -1.02954729022541 -2.70978849200778 1.03353318150886 | 56> H 2.03399451261583 -5.6134577170283 0.18007341448693 | 57> H -0.15020938425453 -5.02626897911883 1.29088914734129 | 58> H 3.21305467496885 -3.85415171885953 -1.15965605692499 | 59> H -0.18147649362089 5.02281773870381 1.32791851878241 | 60> H 0.1141917502436 1.42584271761198 -4.09788271547801 | 61> H -0.01184350703729 2.29369875319239 -2.56203784285022 | 62> H 3.48876986814214 1.4089666645341 -1.46841804627037 | 63> H -0.29586011249496 -1.88310476990255 -2.57303321583778 | 64> H -0.09307667357129 -1.01658707272676 -4.10443385109927 | 65> C 2.31480235854553 -1.24771474119641 -1.53976467007929 | 66> H 3.39139052866896 -1.43744760834386 -1.665258155223 | 67> C 2.95827028208991 -0.08716618951613 0.45917007649902 | 68> H 2.79062189549091 0.80463075767369 1.07608405587066 | 69> H 4.02130306987264 -0.13922284137914 0.16555859960189 | 70> H 2.69670343762259 -0.9710724971736 1.05422804829752 | 71> C -2.56718964796921 -0.2637294850123 -1.56287364015758 | 72> H -2.01263681563228 -0.02786905885886 -3.62390104106453 | 73> H -1.96903674594642 1.43247609629617 -2.63106400269396 | 74> C -3.87146567549484 -0.67593083280161 -1.80674487896832 | 75> C -4.65855202498271 -1.08996095412139 -0.74036482630231 | 76> C -4.12206373878687 -1.07528219742611 0.54404324636919 | 77> C -2.80779503459168 -0.67570975091945 0.706840700837 | 78> H -4.26366699452428 -0.65978185580315 -2.82604630949799 | 79> H -5.68617448995094 -1.42095430532227 -0.91164593115531 | 80> H -4.70802098105029 -1.37938553524434 1.41332498782557 | 81> H -2.32674642489494 -0.65302609300223 1.68618847598694 | 82> * | 83> | 84> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.010343 0.005679 -0.083358 O 0.005111 0.005107 1.726129 H 0.106785 0.727061 2.353552 N 2.112136 -0.016987 -0.750173 N 0.566479 2.082899 -0.107385 N -2.049135 -0.290396 -0.329222 N 0.538086 -2.081328 -0.163900 N -0.283571 0.219069 -2.407643 C 2.399290 1.261603 -1.430568 C 1.893908 1.324452 -2.894520 C 2.325286 0.069011 -3.622251 C 1.724308 -1.166093 -2.971063 O 2.999786 0.053712 -4.616374 C 2.480737 2.536394 -3.620212 C 0.371970 1.376895 -3.025689 C 2.233637 -2.375242 -3.762802 C 0.197760 -1.020699 -3.041226 O 1.376131 -2.773581 -4.676629 C 1.783756 -3.846845 -5.519687 H 2.083489 -4.715445 -4.912688 H 2.629776 -3.527705 -6.149033 H 0.911952 -4.089756 -6.141218 O 3.318934 -2.863608 -3.575482 O 3.764756 2.678918 -3.363772 C 4.450901 3.732711 -4.030984 H 4.458107 3.546514 -5.116890 H 5.473366 3.723834 -3.631879 H 3.962418 4.697841 -3.823935 O 1.835988 3.246768 -4.347019 C 1.768577 2.366580 -0.624155 C -1.730435 0.356382 -2.629901 C 1.696387 -2.379511 -0.765807 C -0.107115 3.010836 0.572310 C 0.399573 4.287350 0.767824 C 1.655336 4.588442 0.253835 C 2.351729 3.614413 -0.455676 H 3.343748 3.815463 -0.863581 H 2.098989 5.575165 0.410680 H -1.078614 2.717010 0.976695 C 2.262428 -3.642467 -0.669032 C 1.601208 -4.615097 0.074563 C 0.398491 -4.295891 0.692885 C -0.097857 -3.008797 0.551493 H -1.029547 -2.709788 1.033533 H 2.033995 -5.613458 0.180073 H -0.150209 -5.026269 1.290889 H 3.213055 -3.854152 -1.159656 H -0.181476 5.022818 1.327919 H 0.114192 1.425843 -4.097883 H -0.011844 2.293699 -2.562038 H 3.488770 1.408967 -1.468418 H -0.295860 -1.883105 -2.573033 H -0.093077 -1.016587 -4.104434 C 2.314802 -1.247715 -1.539765 H 3.391391 -1.437448 -1.665258 C 2.958270 -0.087166 0.459170 H 2.790622 0.804631 1.076084 H 4.021303 -0.139223 0.165559 H 2.696703 -0.971072 1.054228 C -2.567190 -0.263729 -1.562874 H -2.012637 -0.027869 -3.623901 H -1.969037 1.432476 -2.631064 C -3.871466 -0.675931 -1.806745 C -4.658552 -1.089961 -0.740365 C -4.122064 -1.075282 0.544043 C -2.807795 -0.675710 0.706841 H -4.263667 -0.659782 -2.826046 H -5.686174 -1.420954 -0.911646 H -4.708021 -1.379386 1.413325 H -2.326746 -0.653026 1.686188 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.019546 0.010732 -0.157524 1 O 8.0000 0 15.999 0.009658 0.009652 3.261911 2 H 1.0000 0 1.008 0.201794 1.373947 4.447569 3 N 7.0000 0 14.007 3.991358 -0.032100 -1.417621 4 N 7.0000 0 14.007 1.070491 3.936108 -0.202929 5 N 7.0000 0 14.007 -3.872304 -0.548770 -0.622139 6 N 7.0000 0 14.007 1.016835 -3.933139 -0.309726 7 N 7.0000 0 14.007 -0.535871 0.413981 -4.549786 8 C 6.0000 0 12.011 4.534001 2.384084 -2.703383 9 C 6.0000 0 12.011 3.578968 2.502851 -5.469850 10 C 6.0000 0 12.011 4.394154 0.130412 -6.845062 11 C 6.0000 0 12.011 3.258470 -2.203596 -5.614495 12 O 8.0000 0 15.999 5.668774 0.101500 -8.723683 13 C 6.0000 0 12.011 4.687914 4.793089 -6.841209 14 C 6.0000 0 12.011 0.702922 2.601955 -5.717724 15 C 6.0000 0 12.011 4.220963 -4.488557 -7.110666 16 C 6.0000 0 12.011 0.373713 -1.928842 -5.747085 17 O 8.0000 0 15.999 2.600511 -5.241308 -8.837549 18 C 6.0000 0 12.011 3.370810 -7.269484 -10.430698 19 H 1.0000 0 1.008 3.937224 -8.910900 -9.283636 20 H 1.0000 0 1.008 4.969557 -6.666397 -11.619989 21 H 1.0000 0 1.008 1.723339 -7.728519 -11.605221 22 O 8.0000 0 15.999 6.271876 -5.411435 -6.756681 23 O 8.0000 0 15.999 7.114358 5.062421 -6.356608 24 C 6.0000 0 12.011 8.410985 7.053802 -7.617455 25 H 1.0000 0 1.008 8.424601 6.701940 -9.669522 26 H 1.0000 0 1.008 10.343162 7.037026 -6.863257 27 H 1.0000 0 1.008 7.487885 8.877634 -7.226190 28 O 8.0000 0 15.999 3.469515 6.135503 -8.214675 29 C 6.0000 0 12.011 3.342127 4.472189 -1.179482 30 C 6.0000 0 12.011 -3.270048 0.673465 -4.969793 31 C 6.0000 0 12.011 3.205707 -4.496624 -1.447166 32 C 6.0000 0 12.011 -0.202418 5.689655 1.081509 33 C 6.0000 0 12.011 0.755084 8.101918 1.450977 34 C 6.0000 0 12.011 3.128131 8.670900 0.479678 35 C 6.0000 0 12.011 4.444124 6.830251 -0.861102 36 H 1.0000 0 1.008 6.318769 7.210181 -1.631932 37 H 1.0000 0 1.008 3.966515 10.535535 0.776073 38 H 1.0000 0 1.008 -2.038285 5.134404 1.845685 39 C 6.0000 0 12.011 4.275369 -6.883265 -1.264287 40 C 6.0000 0 12.011 3.025845 -8.721269 0.140904 41 C 6.0000 0 12.011 0.753040 -8.118058 1.309363 42 C 6.0000 0 12.011 -0.184922 -5.685803 1.042171 43 H 1.0000 0 1.008 -1.945562 -5.120758 1.953095 44 H 1.0000 0 1.008 3.843693 -10.607898 0.340289 45 H 1.0000 0 1.008 -0.283855 -9.498272 2.439427 46 H 1.0000 0 1.008 6.071793 -7.283291 -2.191432 47 H 1.0000 0 1.008 -0.342941 9.491750 2.509402 48 H 1.0000 0 1.008 0.215791 2.694452 -7.743876 49 H 1.0000 0 1.008 -0.022381 4.334462 -4.841550 50 H 1.0000 0 1.008 6.592820 2.662561 -2.774908 51 H 1.0000 0 1.008 -0.559095 -3.558552 -4.862328 52 H 1.0000 0 1.008 -0.175889 -1.921071 -7.756256 53 C 6.0000 0 12.011 4.374343 -2.357839 -2.909734 54 H 1.0000 0 1.008 6.408799 -2.716382 -3.146882 55 C 6.0000 0 12.011 5.590321 -0.164720 0.867706 56 H 1.0000 0 1.008 5.273511 1.520532 2.033504 57 H 1.0000 0 1.008 7.599162 -0.263093 0.312860 58 H 1.0000 0 1.008 5.096031 -1.835061 1.992202 59 C 6.0000 0 12.011 -4.851285 -0.498377 -2.953403 60 H 1.0000 0 1.008 -3.803332 -0.052665 -6.848181 61 H 1.0000 0 1.008 -3.720940 2.706988 -4.971990 62 C 6.0000 0 12.011 -7.316010 -1.277324 -3.414253 63 C 6.0000 0 12.011 -8.803388 -2.059728 -1.399087 64 C 6.0000 0 12.011 -7.789572 -2.031989 1.028093 65 C 6.0000 0 12.011 -5.305964 -1.276906 1.335735 66 H 1.0000 0 1.008 -8.057163 -1.246807 -5.340454 67 H 1.0000 0 1.008 -10.745313 -2.685214 -1.722761 68 H 1.0000 0 1.008 -8.896870 -2.606661 2.670797 69 H 1.0000 0 1.008 -4.396914 -1.234040 3.186434 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.809494423991 0.00000000 0.00000000 H 2 1 0 0.961881038830 130.67309523 0.00000000 N 1 2 3 2.205150072660 107.76667501 82.46897915 N 1 2 3 2.150512664022 90.70050496 6.83129578 N 1 2 3 2.095127792328 96.57261941 253.66450604 N 1 2 3 2.154204427312 92.16574007 157.66004972 N 1 2 3 2.352492468450 170.99425811 297.11868296 C 4 1 2 1.476545734232 108.40930148 246.15568056 C 9 4 1 1.550004516682 114.01157566 280.24091538 C 10 9 4 1.513872311802 109.11627717 311.72572578 C 11 10 9 1.520099303726 110.80737091 61.23899813 O 11 10 9 1.201443301468 124.63115474 238.01358818 C 10 9 4 1.529640667204 110.80086269 192.14892581 C 8 1 2 1.467063713395 115.59396794 88.43945476 C 12 11 10 1.532419416345 106.76092710 180.80149330 C 8 1 2 1.473137641944 107.92512702 211.64674810 O 16 12 11 1.314941366361 112.41657628 263.75558325 C 18 16 12 1.424359631025 116.93445624 176.63558748 H 19 18 16 1.101251283607 110.24101905 55.12153764 H 19 18 16 1.101670046101 109.85333149 294.32331229 H 19 18 16 1.097883870172 105.93477821 174.94141969 O 16 12 11 1.204764837388 122.61066749 81.76011446 O 14 10 9 1.317109968901 111.55327242 43.77297196 C 24 14 10 1.423533201596 117.30584856 176.94819802 H 25 24 14 1.101778084011 109.87679829 295.50206282 H 25 24 14 1.097632042723 105.81809716 176.14492356 H 25 24 14 1.101345331389 110.29241420 56.49494268 O 14 10 9 1.203570664544 123.27192713 222.72948613 C 5 1 2 1.338867462806 116.17803191 115.28231141 C 8 1 2 1.470261575811 106.30659533 329.13789959 C 7 1 2 1.338980231808 116.39007187 240.91344672 C 5 1 2 1.332959928520 122.41455593 307.82873959 C 33 5 1 1.387244683494 121.86188102 167.04344210 C 34 33 5 1.389885266904 118.50411416 358.96178033 C 30 5 1 1.387637729088 121.39867291 193.09768442 H 36 30 5 1.091288420571 120.15279246 178.41393936 H 35 34 33 1.093183503853 120.60716502 181.63426729 H 33 5 1 1.092552625905 116.79896201 347.45764679 C 32 7 1 1.387380456939 121.62145976 168.03544255 C 40 32 7 1.391457709509 118.66655026 0.00000000 C 41 40 32 1.389511537325 119.24486441 0.13240262 C 7 1 2 1.332820590807 122.49350613 48.48542442 H 43 7 1 1.090786953262 117.00026407 11.95034700 H 41 40 32 1.093233993788 120.11887296 180.99462444 H 42 41 40 1.091848418922 121.67061212 180.40001248 H 40 32 7 1.090510983176 120.06495608 180.74128286 H 34 33 5 1.091896207224 119.85014871 179.84846926 H 15 8 1 1.103831916455 109.86785990 184.05204045 H 15 8 1 1.096728722120 108.98139041 300.95336680 H 9 4 1 1.100052266780 108.93309105 161.38303975 H 17 8 1 1.098457511108 109.30439862 53.19737157 H 17 8 1 1.102276303404 108.99568471 170.05004654 C 4 1 2 1.476218497453 107.52745946 119.20623495 H 54 4 1 1.100358697761 109.82066280 194.95889880 C 4 1 2 1.477626146381 107.38510484 2.46050369 H 56 4 1 1.097265070295 109.51516388 298.10959216 H 56 4 1 1.104063540866 109.62952335 177.86473103 H 56 4 1 1.097178911865 110.22018931 57.11502383 C 6 1 2 1.338278366895 119.07003862 175.08432550 H 31 8 1 1.102416833079 110.83395234 208.09131013 H 31 8 1 1.102229792570 107.71998858 91.95484079 C 60 6 1 1.389431210322 121.28300841 168.89213670 C 63 60 6 1.388557625608 119.06237482 1.67252540 C 64 63 60 1.392027027132 119.14359193 0.28295874 C 6 1 2 1.340692595369 120.40913355 346.31524715 H 63 60 6 1.092271976381 119.76670109 181.03374114 H 64 63 60 1.093115614163 120.18721384 180.19258758 H 65 64 63 1.091547285216 121.66696668 179.18129143 H 66 6 1 1.091349796316 115.98098585 10.09734794 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.419448902200 0.00000000 0.00000000 H 2 1 0 1.817691736800 130.67309523 0.00000000 N 1 2 3 4.167129721524 107.76667501 82.46897915 N 1 2 3 4.063879982531 90.70050496 6.83129578 N 1 2 3 3.959217743067 96.57261941 253.66450604 N 1 2 3 4.070856404101 92.16574007 157.66004972 N 1 2 3 4.445566497483 170.99425811 297.11868296 C 4 1 2 2.790267061907 108.40930148 246.15568056 C 9 4 1 2.929084042870 114.01157566 280.24091538 C 10 9 4 2.860804071033 109.11627717 311.72572578 C 11 10 9 2.872571380406 110.80737091 61.23899813 O 11 10 9 2.270398805209 124.63115474 238.01358818 C 10 9 4 2.890601944324 110.80086269 192.14892581 C 8 1 2 2.772348639331 115.59396794 88.43945476 C 12 11 10 2.895853019195 106.76092710 180.80149330 C 8 1 2 2.783826700844 107.92512702 211.64674810 O 16 12 11 2.484879064587 112.41657628 263.75558325 C 18 16 12 2.691649618851 116.93445624 176.63558748 H 19 18 16 2.081063330646 110.24101905 55.12153764 H 19 18 16 2.081854677075 109.85333149 294.32331229 H 19 18 16 2.074699841475 105.93477821 174.94141969 O 16 12 11 2.276675598442 122.61066749 81.76011446 O 14 10 9 2.488977129480 111.55327242 43.77297196 C 24 14 10 2.690087893561 117.30584856 176.94819802 H 25 24 14 2.082058839137 109.87679829 295.50206282 H 25 24 14 2.074223956563 105.81809716 176.14492356 H 25 24 14 2.081241055197 110.29241420 56.49494268 O 14 10 9 2.274418938810 123.27192713 222.72948613 C 5 1 2 2.530092834321 116.17803191 115.28231141 C 8 1 2 2.778391723510 106.30659533 329.13789959 C 7 1 2 2.530305936851 116.39007187 240.91344672 C 5 1 2 2.518929212395 122.41455593 307.82873959 C 33 5 1 2.621512532541 121.86188102 167.04344210 C 34 33 5 2.626502512021 118.50411416 358.96178033 C 30 5 1 2.622255281073 121.39867291 193.09768442 H 36 30 5 2.062236247999 120.15279246 178.41393936 H 35 34 33 2.065817436403 120.60716502 181.63426729 H 33 5 1 2.064625249857 116.79896201 347.45764679 C 32 7 1 2.621769107168 121.62145976 168.03544255 C 40 32 7 2.629473997905 118.66655026 0.00000000 C 41 40 32 2.625796265467 119.24486441 0.13240262 C 7 1 2 2.518665902276 122.49350613 48.48542442 H 43 7 1 2.061288612120 117.00026407 11.95034700 H 41 40 32 2.065912848552 120.11887296 180.99462444 H 42 41 40 2.063294491518 121.67061212 180.40001248 H 40 32 7 2.060767104236 120.06495608 180.74128286 H 34 33 5 2.063384798320 119.85014871 179.84846926 H 15 8 1 2.085940019982 109.86785990 184.05204045 H 15 8 1 2.072516928012 108.98139041 300.95336680 H 9 4 1 2.078797517213 108.93309105 161.38303975 H 17 8 1 2.075783865743 109.30439862 53.19737157 H 17 8 1 2.083000337344 108.99568471 170.05004654 C 4 1 2 2.789648674015 107.52745946 119.20623495 H 54 4 1 2.079376587847 109.82066280 194.95889880 C 4 1 2 2.792308744982 107.38510484 2.46050369 H 56 4 1 2.073530479176 109.51516388 298.10959216 H 56 4 1 2.086377726685 109.62952335 177.86473103 H 56 4 1 2.073367663339 110.22018931 57.11502383 C 6 1 2 2.528979604383 119.07003862 175.08432550 H 31 8 1 2.083265899944 110.83395234 208.09131013 H 31 8 1 2.082912444607 107.71998858 91.95484079 C 60 6 1 2.625644469431 121.28300841 168.89213670 C 63 60 6 2.623993633567 119.06237482 1.67252540 C 64 63 60 2.630549852297 119.14359193 0.28295874 C 6 1 2 2.533541835024 120.40913355 346.31524715 H 63 60 6 2.064094899116 119.76670109 181.03374114 H 64 63 60 2.065689143481 120.18721384 180.19258758 H 65 64 63 2.062725431284 121.66696668 179.18129143 H 66 6 1 2.062352231348 115.98098585 10.09734794 --------------------- BASIS SET INFORMATION --------------------- There are 7 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 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 12O basis set group => 6 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 17O basis set group => 6 Atom 18C basis set group => 5 Atom 19H basis set group => 7 Atom 20H basis set group => 7 Atom 21H basis set group => 7 Atom 22O basis set group => 6 Atom 23O basis set group => 6 Atom 24C basis set group => 5 Atom 25H basis set group => 7 Atom 26H basis set group => 7 Atom 27H basis set group => 7 Atom 28O basis set group => 6 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31C basis set group => 5 Atom 32C basis set group => 5 Atom 33C basis set group => 5 Atom 34C basis set group => 5 Atom 35C basis set group => 5 Atom 36H basis set group => 7 Atom 37H basis set group => 7 Atom 38H basis set group => 7 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43H basis set group => 7 Atom 44H basis set group => 7 Atom 45H basis set group => 7 Atom 46H basis set group => 7 Atom 47H basis set group => 7 Atom 48H basis set group => 7 Atom 49H basis set group => 7 Atom 50H basis set group => 7 Atom 51H basis set group => 7 Atom 52H basis set group => 7 Atom 53C basis set group => 5 Atom 54H basis set group => 7 Atom 55C basis set group => 5 Atom 56H basis set group => 7 Atom 57H basis set group => 7 Atom 58H basis set group => 7 Atom 59C basis set group => 5 Atom 60H basis set group => 7 Atom 61H basis set group => 7 Atom 62C basis set group => 5 Atom 63C basis set group => 5 Atom 64C basis set group => 5 Atom 65C basis set group => 5 Atom 66H basis set group => 7 Atom 67H basis set group => 7 Atom 68H basis set group => 7 Atom 69H basis set group => 7 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 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 12O basis set group => 2 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 17O basis set group => 2 Atom 18C basis set group => 5 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22O basis set group => 2 Atom 23O basis set group => 2 Atom 24C basis set group => 5 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28O basis set group => 2 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31C basis set group => 5 Atom 32C basis set group => 5 Atom 33C basis set group => 5 Atom 34C basis set group => 5 Atom 35C basis set group => 5 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53C basis set group => 5 Atom 54H basis set group => 3 Atom 55C basis set group => 5 Atom 56H basis set group => 3 Atom 57H basis set group => 3 Atom 58H basis set group => 3 Atom 59C basis set group => 5 Atom 60H basis set group => 3 Atom 61H basis set group => 3 Atom 62C basis set group => 5 Atom 63C basis set group => 5 Atom 64C basis set group => 5 Atom 65C basis set group => 5 Atom 66H basis set group => 3 Atom 67H basis set group => 3 Atom 68H basis set group => 3 Atom 69H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 677 # of primitive gaussian functions ... 1303 # of contracted shells ... 344 # of contracted basis functions ... 776 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1211 # of primitive gaussian functions ... 3317 # of contracted shells ... 758 # of contracted aux-basis functions ... 2330 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.00 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.010 sec) 43297 of 59340 pairs Determination of significant pairs ... done ( 0.001 sec) Creation of shell pair data ... done ( 0.008 sec) Storage of shell pair data ... done ( 0.006 sec) Shell pair data done in ( 0.025 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.903 sec ( 0.032 min) One electron matrix time ... 0.603 sec ( 0.010 min) = 31.7% Schwartz matrix evaluation time ... 0.620 sec ( 0.010 min) = 32.6% Two index repulsion integral time ... 0.195 sec ( 0.003 min) = 10.3% Cholesky decomposition of V ... 0.431 sec ( 0.007 min) = 22.6% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 2330 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 025_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 6 Number of Electrons NEL .... 305 Basis Dimension Dim .... 776 Nuclear Repulsion ENuc .... 6006.8475332046 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.408e-04 Time for diagonalization ... 0.196 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.095 sec Total time needed ... 0.294 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) ... 91906 ( 0.0 sec) # of grid points (after weights+screening) ... 78926 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 78926 Total number of batches ... 1270 Average number of points per batch ... 62 Average number of grid points per atom ... 1128 Average number of shells per batch ... 192.89 (56.07%) Average number of basis functions per batch ... 438.54 (56.51%) Average number of large shells per batch ... 125.80 (65.22%) Average number of large basis fcns per batch ... 286.67 (65.37%) Maximum spatial batch extension ... 12.35, 11.01, 18.97 au Average spatial batch extension ... 0.13, 0.13, 0.14 au Time for grid setup = 0.437 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.4 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.3 sec) promolecular density results # of electrons = 306.953097069 EX = -252.851479912 EC = -10.929043941 EX+EC = -263.780523854 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.5 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) ... 33216 ( 0.0 sec) # of grid points (after weights+screening) ... 28996 ( 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 ... 28996 Total number of batches ... 490 Average number of points per batch ... 59 Average number of grid points per atom ... 414 Average number of shells per batch ... 202.09 (58.75%) Average number of basis functions per batch ... 463.78 (59.77%) Average number of large shells per batch ... 132.94 (65.78%) Average number of large basis fcns per batch ... 304.81 (65.72%) Maximum spatial batch extension ... 10.90, 14.36, 16.90 au Average spatial batch extension ... 0.18, 0.18, 0.19 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 41988 ( 0.0 sec) # of grid points (after weights+screening) ... 36555 ( 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 ... 36555 Total number of batches ... 603 Average number of points per batch ... 60 Average number of grid points per atom ... 522 Average number of shells per batch ... 203.85 (59.26%) Average number of basis functions per batch ... 467.08 (60.19%) Average number of large shells per batch ... 133.44 (65.46%) Average number of large basis fcns per batch ... 306.00 (65.51%) Maximum spatial batch extension ... 10.90, 14.36, 16.81 au Average spatial batch extension ... 0.17, 0.17, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 79634 ( 0.0 sec) # of grid points (after weights+screening) ... 68643 ( 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 ... 68643 Total number of batches ... 1108 Average number of points per batch ... 61 Average number of grid points per atom ... 981 Average number of shells per batch ... 195.32 (56.78%) Average number of basis functions per batch ... 445.01 (57.35%) Average number of large shells per batch ... 127.37 (65.21%) Average number of large basis fcns per batch ... 290.66 (65.32%) Maximum spatial batch extension ... 14.32, 11.44, 17.99 au Average spatial batch extension ... 0.14, 0.14, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.762 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.3s) GEPOL surface points ... 2208 GEPOL Volume ... 4068.7648 GEPOL Surface-area ... 1701.3735 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.3s) Overall time for CPCM initialization ... 0.6s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -3065.9746475612 0.000000000000 0.10818831 0.00050801 0.6440766 0.169939719 1 -3067.4521912214 -1.477543660168 0.14884932 0.00070930 0.4318732 0.121044825 2 -3068.3718979974 -0.919706776077 0.06139457 0.00041126 0.0944099 0.041264382 3 -3068.4802835696 -0.108385572194 0.06357475 0.00056479 0.0532187 0.028617175 4 -3068.6199397770 -0.139656207348 0.00357887 0.00004284 0.0414996 0.020804072 5 -3068.6312421601 -0.011302383072 0.03288619 0.00021284 0.0414971 0.020372591 6 -3068.6056879552 0.025554204849 0.14276900 0.00122058 0.0417069 0.019463034 7 -3068.8133411730 -0.207653217762 0.06643256 0.00041512 0.1187542 0.037341160 8 -3068.8775905459 -0.064249372891 0.03622605 0.00038877 0.0378990 0.019130966 9 -3068.9467975383 -0.069206992418 0.01927720 0.00017328 0.0291495 0.007887029 10 -3068.9621685638 -0.015371025538 0.02408452 0.00030796 0.0223272 0.007127958 11 -3068.9739618839 -0.011793320029 0.02573435 0.00013668 0.0108052 0.007318255 12 -3068.9800668503 -0.006104966435 0.01055889 0.00010334 0.0054966 0.003887973 13 -3068.9812521625 -0.001185312211 0.01200806 0.00010059 0.0143624 0.002656065 14 -3068.9828496358 -0.001597473313 0.00598741 0.00004536 0.0038844 0.002020478 15 -3068.9830531823 -0.000203546450 0.00458453 0.00002636 0.0037783 0.001929134 16 -3068.9834706722 -0.000417489971 0.00119449 0.00001334 0.0006068 0.000569535 17 -3068.9834657107 0.000004961576 0.00196211 0.00000999 0.0021339 0.000714923 18 -3068.9835124127 -0.000046702030 0.00115635 0.00000620 0.0005383 0.000283855 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 19 -3068.98352189 -0.0000094799 0.000214 0.000214 0.000399 0.000003 *** Restarting incremental Fock matrix formation *** 20 -3068.98355152 -0.0000296232 0.000475 0.002605 0.000908 0.000006 21 -3068.98353519 0.0000163290 0.001292 0.001468 0.000790 0.000004 22 -3068.98355353 -0.0000183438 0.000190 0.000648 0.000333 0.000003 23 -3068.98355066 0.0000028688 0.000193 0.000254 0.000236 0.000002 24 -3068.98355419 -0.0000035327 0.000019 0.000121 0.000041 0.000000 25 -3068.98355422 -0.0000000302 0.000025 0.000077 0.000030 0.000000 26 -3068.98355424 -0.0000000163 0.000006 0.000050 0.000019 0.000000 27 -3068.98355418 0.0000000637 0.000012 0.000018 0.000017 0.000000 28 -3068.98355419 -0.0000000087 0.000003 0.000005 0.000013 0.000000 29 -3068.98355410 0.0000000842 0.000003 0.000003 0.000008 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 30 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) ... 353728 ( 0.0 sec) # of grid points (after weights+screening) ... 294878 ( 0.6 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.0 sec Reduced shell lists constructed in 1.6 sec Total number of grid points ... 294878 Total number of batches ... 4644 Average number of points per batch ... 63 Average number of grid points per atom ... 4213 Average number of shells per batch ... 180.89 (52.58%) Average number of basis functions per batch ... 407.41 (52.50%) Average number of large shells per batch ... 115.64 (63.93%) Average number of large basis fcns per batch ... 261.95 (64.30%) Maximum spatial batch extension ... 12.17, 11.04, 17.02 au Average spatial batch extension ... 0.10, 0.09, 0.10 au Final grid set up in 2.4 sec Final integration ... done ( 2.2 sec) Change in XC energy ... -0.001628846 Integrated number of electrons ... 305.000536802 Previous integrated no of electrons ... 304.986245682 Old exchange energy = -33.899920804 Eh New exchange energy = -33.899647906 Eh Exchange energy change after final integration = 0.000272898 Eh Total energy after final integration = -3068.984910174 Eh Final COS-X integration done in = 22.412 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3068.98491017 Eh -83511.32504 eV Components: Nuclear Repulsion : 6006.84753320 Eh 163454.63125 eV Electronic Energy : -9075.83244338 Eh -246965.95629 eV One Electron Energy: -16107.63768435 Eh -438311.10470 eV Two Electron Energy: 7031.80524097 Eh 191345.14841 eV CPCM Dielectric : -0.22595044 Eh -6.14842 eV Virial components: Potential Energy : -6123.70508755 Eh -166634.48697 eV Kinetic Energy : 3054.72017738 Eh 83123.16193 eV Virial Ratio : 2.00466973 DFT components: N(Alpha) : 155.000268527240 electrons N(Beta) : 150.000268274380 electrons N(Total) : 305.000536801620 electrons E(X) : -254.211998139538 Eh E(C) : -12.711597695037 Eh E(XC) : -266.923595834575 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02962556 Charge-correction : 0.00491017 Eh 0.13361 eV Free-energy (cav+disp) : 0.00724062 Eh 0.19703 eV Corrected G(solv) : -3068.97275938 Eh -83510.99440 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.2406e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.4425e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6697e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 3.8908e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5648e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (025_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (025_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (025_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.759413 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.009413 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.498110 -6952.4570 1 1.0000 -29.999312 -816.3228 2 1.0000 -25.900709 -704.7941 3 1.0000 -25.897745 -704.7135 4 1.0000 -25.895436 -704.6506 5 1.0000 -19.028393 -517.7889 6 1.0000 -19.027947 -517.7768 7 1.0000 -18.995656 -516.8981 8 1.0000 -18.970036 -516.2009 9 1.0000 -18.968598 -516.1618 10 1.0000 -18.952865 -515.7337 11 1.0000 -14.254613 -387.8877 12 1.0000 -14.243924 -387.5969 13 1.0000 -14.232157 -387.2767 14 1.0000 -14.231246 -387.2519 15 1.0000 -14.230838 -387.2408 16 1.0000 -10.206428 -277.7310 17 1.0000 -10.206246 -277.7261 18 1.0000 -10.189106 -277.2597 19 1.0000 -10.143335 -276.0142 20 1.0000 -10.141958 -275.9767 21 1.0000 -10.138728 -275.8888 22 1.0000 -10.137249 -275.8486 23 1.0000 -10.134412 -275.7714 24 1.0000 -10.129776 -275.6452 25 1.0000 -10.128231 -275.6032 26 1.0000 -10.122701 -275.4527 27 1.0000 -10.121523 -275.4207 28 1.0000 -10.118694 -275.3437 29 1.0000 -10.117613 -275.3143 30 1.0000 -10.116413 -275.2816 31 1.0000 -10.111600 -275.1506 32 1.0000 -10.101044 -274.8634 33 1.0000 -10.100873 -274.8587 34 1.0000 -10.095988 -274.7258 35 1.0000 -10.094723 -274.6914 36 1.0000 -10.093444 -274.6566 37 1.0000 -10.092169 -274.6219 38 1.0000 -10.090799 -274.5846 39 1.0000 -10.088391 -274.5191 40 1.0000 -10.086517 -274.4681 41 1.0000 -10.085231 -274.4331 42 1.0000 -10.084864 -274.4231 43 1.0000 -10.082063 -274.3469 44 1.0000 -3.593855 -97.7938 45 1.0000 -2.390433 -65.0470 46 1.0000 -2.384359 -64.8817 47 1.0000 -2.380757 -64.7837 48 1.0000 -1.106276 -30.1033 49 1.0000 -1.105063 -30.0703 50 1.0000 -1.061467 -28.8840 51 1.0000 -1.012690 -27.5567 52 1.0000 -1.012296 -27.5460 53 1.0000 -1.002622 -27.2827 54 1.0000 -0.983175 -26.7536 55 1.0000 -0.981431 -26.7061 56 1.0000 -0.968021 -26.3412 57 1.0000 -0.959109 -26.0987 58 1.0000 -0.956121 -26.0174 59 1.0000 -0.848696 -23.0942 60 1.0000 -0.846901 -23.0454 61 1.0000 -0.812586 -22.1116 62 1.0000 -0.811470 -22.0812 63 1.0000 -0.809130 -22.0175 64 1.0000 -0.793116 -21.5818 65 1.0000 -0.789376 -21.4800 66 1.0000 -0.782714 -21.2987 67 1.0000 -0.736146 -20.0315 68 1.0000 -0.731189 -19.8967 69 1.0000 -0.724442 -19.7131 70 1.0000 -0.718152 -19.5419 71 1.0000 -0.695972 -18.9384 72 1.0000 -0.673941 -18.3389 73 1.0000 -0.666777 -18.1439 74 1.0000 -0.657096 -17.8805 75 1.0000 -0.651410 -17.7258 76 1.0000 -0.650168 -17.6920 77 1.0000 -0.637710 -17.3530 78 1.0000 -0.624484 -16.9931 79 1.0000 -0.621064 -16.9000 80 1.0000 -0.611519 -16.6403 81 1.0000 -0.582867 -15.8606 82 1.0000 -0.568474 -15.4690 83 1.0000 -0.561946 -15.2913 84 1.0000 -0.553670 -15.0661 85 1.0000 -0.552632 -15.0379 86 1.0000 -0.547750 -14.9050 87 1.0000 -0.539598 -14.6832 88 1.0000 -0.536828 -14.6078 89 1.0000 -0.525864 -14.3095 90 1.0000 -0.522461 -14.2169 91 1.0000 -0.517522 -14.0825 92 1.0000 -0.515239 -14.0204 93 1.0000 -0.507544 -13.8110 94 1.0000 -0.504978 -13.7412 95 1.0000 -0.498097 -13.5539 96 1.0000 -0.495713 -13.4890 97 1.0000 -0.490581 -13.3494 98 1.0000 -0.488231 -13.2854 99 1.0000 -0.482825 -13.1383 100 1.0000 -0.481975 -13.1152 101 1.0000 -0.477484 -12.9930 102 1.0000 -0.471708 -12.8358 103 1.0000 -0.469819 -12.7844 104 1.0000 -0.464506 -12.6398 105 1.0000 -0.463998 -12.6260 106 1.0000 -0.462983 -12.5984 107 1.0000 -0.461691 -12.5632 108 1.0000 -0.455396 -12.3920 109 1.0000 -0.454988 -12.3809 110 1.0000 -0.453012 -12.3271 111 1.0000 -0.449579 -12.2337 112 1.0000 -0.442948 -12.0532 113 1.0000 -0.439120 -11.9491 114 1.0000 -0.436853 -11.8874 115 1.0000 -0.434285 -11.8175 116 1.0000 -0.430887 -11.7250 117 1.0000 -0.428282 -11.6542 118 1.0000 -0.426083 -11.5943 119 1.0000 -0.419858 -11.4249 120 1.0000 -0.416668 -11.3381 121 1.0000 -0.412890 -11.2353 122 1.0000 -0.410087 -11.1590 123 1.0000 -0.404891 -11.0177 124 1.0000 -0.399332 -10.8664 125 1.0000 -0.398764 -10.8509 126 1.0000 -0.395362 -10.7583 127 1.0000 -0.392397 -10.6777 128 1.0000 -0.392220 -10.6728 129 1.0000 -0.387717 -10.5503 130 1.0000 -0.382913 -10.4196 131 1.0000 -0.381940 -10.3931 132 1.0000 -0.378128 -10.2894 133 1.0000 -0.377553 -10.2737 134 1.0000 -0.370676 -10.0866 135 1.0000 -0.357841 -9.7374 136 1.0000 -0.357460 -9.7270 137 1.0000 -0.354480 -9.6459 138 1.0000 -0.335568 -9.1313 139 1.0000 -0.331840 -9.0298 140 1.0000 -0.325156 -8.8479 141 1.0000 -0.321661 -8.7529 142 1.0000 -0.319136 -8.6841 143 1.0000 -0.317745 -8.6463 144 1.0000 -0.317576 -8.6417 145 1.0000 -0.310334 -8.4446 146 1.0000 -0.300385 -8.1739 147 1.0000 -0.299573 -8.1518 148 1.0000 -0.298500 -8.1226 149 1.0000 -0.294938 -8.0257 150 1.0000 -0.290997 -7.9184 151 1.0000 -0.286259 -7.7895 152 1.0000 -0.276350 -7.5199 153 1.0000 -0.269548 -7.3348 154 1.0000 -0.254580 -6.9275 155 0.0000 -0.100359 -2.7309 156 0.0000 -0.090390 -2.4596 157 0.0000 -0.088945 -2.4203 158 0.0000 -0.085777 -2.3341 159 0.0000 -0.069026 -1.8783 160 0.0000 -0.066228 -1.8022 161 0.0000 -0.064271 -1.7489 162 0.0000 -0.051131 -1.3913 163 0.0000 -0.031641 -0.8610 164 0.0000 0.009586 0.2609 165 0.0000 0.029146 0.7931 166 0.0000 0.040000 1.0885 167 0.0000 0.042844 1.1658 168 0.0000 0.051211 1.3935 169 0.0000 0.054570 1.4849 170 0.0000 0.055836 1.5194 171 0.0000 0.056848 1.5469 172 0.0000 0.061705 1.6791 173 0.0000 0.066060 1.7976 174 0.0000 0.071239 1.9385 175 0.0000 0.072431 1.9710 176 0.0000 0.075900 2.0654 177 0.0000 0.080106 2.1798 178 0.0000 0.083821 2.2809 179 0.0000 0.084570 2.3013 180 0.0000 0.086803 2.3620 181 0.0000 0.088807 2.4166 182 0.0000 0.089175 2.4266 183 0.0000 0.095726 2.6048 184 0.0000 0.099187 2.6990 185 0.0000 0.100957 2.7472 186 0.0000 0.103712 2.8221 187 0.0000 0.105542 2.8720 188 0.0000 0.107751 2.9320 189 0.0000 0.111134 3.0241 190 0.0000 0.113113 3.0780 191 0.0000 0.114661 3.1201 192 0.0000 0.118222 3.2170 193 0.0000 0.122020 3.3203 194 0.0000 0.123929 3.3723 195 0.0000 0.125404 3.4124 196 0.0000 0.129786 3.5317 197 0.0000 0.131859 3.5881 198 0.0000 0.134455 3.6587 199 0.0000 0.137660 3.7459 200 0.0000 0.140317 3.8182 201 0.0000 0.145556 3.9608 202 0.0000 0.148272 4.0347 203 0.0000 0.152160 4.1405 204 0.0000 0.157852 4.2954 205 0.0000 0.159617 4.3434 206 0.0000 0.161451 4.3933 207 0.0000 0.167857 4.5676 208 0.0000 0.177836 4.8392 209 0.0000 0.180107 4.9010 210 0.0000 0.182433 4.9643 211 0.0000 0.189987 5.1698 212 0.0000 0.193364 5.2617 213 0.0000 0.204976 5.5777 214 0.0000 0.207920 5.6578 215 0.0000 0.210257 5.7214 216 0.0000 0.214168 5.8278 217 0.0000 0.218532 5.9465 218 0.0000 0.221924 6.0389 219 0.0000 0.228767 6.2251 220 0.0000 0.235734 6.4146 221 0.0000 0.244801 6.6614 222 0.0000 0.247957 6.7473 223 0.0000 0.250898 6.8273 224 0.0000 0.252460 6.8698 225 0.0000 0.259439 7.0597 226 0.0000 0.260167 7.0795 227 0.0000 0.265228 7.2172 228 0.0000 0.268267 7.2999 229 0.0000 0.271425 7.3858 230 0.0000 0.273965 7.4550 231 0.0000 0.278159 7.5691 232 0.0000 0.282158 7.6779 233 0.0000 0.285924 7.7804 234 0.0000 0.289177 7.8689 235 0.0000 0.297331 8.0908 236 0.0000 0.310048 8.4368 237 0.0000 0.310980 8.4622 238 0.0000 0.325959 8.8698 239 0.0000 0.329046 8.9538 240 0.0000 0.333074 9.0634 241 0.0000 0.339896 9.2490 242 0.0000 0.346614 9.4318 243 0.0000 0.349215 9.5026 244 0.0000 0.354659 9.6508 245 0.0000 0.361371 9.8334 246 0.0000 0.366782 9.9807 247 0.0000 0.374231 10.1833 248 0.0000 0.377122 10.2620 249 0.0000 0.386823 10.5260 250 0.0000 0.389329 10.5942 251 0.0000 0.397109 10.8059 252 0.0000 0.401461 10.9243 253 0.0000 0.403754 10.9867 254 0.0000 0.408181 11.1072 255 0.0000 0.409206 11.1351 256 0.0000 0.410038 11.1577 257 0.0000 0.418493 11.3878 258 0.0000 0.419970 11.4280 259 0.0000 0.421895 11.4803 260 0.0000 0.423379 11.5207 261 0.0000 0.425020 11.5654 262 0.0000 0.430654 11.7187 263 0.0000 0.430740 11.7210 264 0.0000 0.434158 11.8140 265 0.0000 0.435926 11.8622 266 0.0000 0.437260 11.8985 267 0.0000 0.439917 11.9707 268 0.0000 0.441899 12.0247 269 0.0000 0.445347 12.1185 270 0.0000 0.448229 12.1969 271 0.0000 0.454132 12.3576 272 0.0000 0.458351 12.4724 273 0.0000 0.464611 12.6427 274 0.0000 0.466485 12.6937 275 0.0000 0.468970 12.7613 276 0.0000 0.476643 12.9701 277 0.0000 0.479572 13.0498 278 0.0000 0.488475 13.2921 279 0.0000 0.489653 13.3241 280 0.0000 0.497726 13.5438 281 0.0000 0.501386 13.6434 282 0.0000 0.507906 13.8208 283 0.0000 0.510674 13.8962 284 0.0000 0.513442 13.9715 285 0.0000 0.517615 14.0850 286 0.0000 0.522184 14.2094 287 0.0000 0.527837 14.3632 288 0.0000 0.534797 14.5526 289 0.0000 0.536261 14.5924 290 0.0000 0.540929 14.7194 291 0.0000 0.544936 14.8285 292 0.0000 0.546909 14.8822 293 0.0000 0.553189 15.0530 294 0.0000 0.556973 15.1560 295 0.0000 0.560572 15.2539 296 0.0000 0.562468 15.3055 297 0.0000 0.567686 15.4475 298 0.0000 0.570945 15.5362 299 0.0000 0.573532 15.6066 300 0.0000 0.578572 15.7437 301 0.0000 0.580993 15.8096 302 0.0000 0.584736 15.9115 303 0.0000 0.589155 16.0317 304 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85.4928 657 0.0000 3.145557 85.5949 658 0.0000 3.149418 85.7000 659 0.0000 3.159559 85.9760 660 0.0000 3.176021 86.4239 661 0.0000 3.208986 87.3209 662 0.0000 3.262438 88.7755 663 0.0000 3.296607 89.7052 664 0.0000 3.298672 89.7614 665 0.0000 3.310751 90.0901 666 0.0000 3.340584 90.9019 667 0.0000 3.347194 91.0818 668 0.0000 3.354382 91.2774 669 0.0000 3.538248 96.2806 670 0.0000 3.552395 96.6656 671 0.0000 3.562475 96.9399 672 0.0000 3.568529 97.1046 673 0.0000 3.611208 98.2660 674 0.0000 3.615792 98.3907 675 0.0000 3.622975 98.5862 676 0.0000 3.666418 99.7683 677 0.0000 3.709702 100.9461 678 0.0000 3.758133 102.2640 679 0.0000 3.781297 102.8943 680 0.0000 3.824138 104.0601 681 0.0000 3.889003 105.8251 682 0.0000 3.907653 106.3326 683 0.0000 3.934083 107.0518 684 0.0000 4.003359 108.9369 685 0.0000 4.031920 109.7141 686 0.0000 4.067321 110.6774 687 0.0000 4.073700 110.8510 688 0.0000 4.098608 111.5288 689 0.0000 4.107405 111.7682 690 0.0000 4.122660 112.1833 691 0.0000 4.144701 112.7830 692 0.0000 4.149363 112.9099 693 0.0000 4.158724 113.1646 694 0.0000 4.168004 113.4171 695 0.0000 4.206300 114.4592 696 0.0000 4.208791 114.5270 697 0.0000 4.212575 114.6300 698 0.0000 4.215440 114.7080 699 0.0000 4.229829 115.0995 700 0.0000 4.235921 115.2653 701 0.0000 4.253595 115.7462 702 0.0000 4.259840 115.9161 703 0.0000 4.286551 116.6430 704 0.0000 4.297485 116.9405 705 0.0000 4.367868 118.8557 706 0.0000 4.427272 120.4722 707 0.0000 4.429281 120.5269 708 0.0000 4.437609 120.7535 709 0.0000 4.576518 124.5334 710 0.0000 4.582582 124.6984 711 0.0000 4.584696 124.7559 712 0.0000 4.598066 125.1197 713 0.0000 4.612847 125.5220 714 0.0000 4.631328 126.0248 715 0.0000 4.642017 126.3157 716 0.0000 4.655837 126.6918 717 0.0000 4.660318 126.8137 718 0.0000 4.670828 127.0997 719 0.0000 4.697423 127.8234 720 0.0000 4.713207 128.2529 721 0.0000 4.717398 128.3669 722 0.0000 4.729739 128.7028 723 0.0000 4.751657 129.2992 724 0.0000 4.793754 130.4447 725 0.0000 4.823855 131.2638 726 0.0000 4.835972 131.5935 727 0.0000 4.968095 135.1887 728 0.0000 4.974537 135.3640 729 0.0000 4.993170 135.8711 730 0.0000 5.020780 136.6224 731 0.0000 5.040854 137.1686 732 0.0000 5.062587 137.7600 733 0.0000 5.072440 138.0281 734 0.0000 5.080745 138.2541 735 0.0000 5.098371 138.7337 736 0.0000 5.106095 138.9439 737 0.0000 5.115799 139.2080 738 0.0000 5.142193 139.9262 739 0.0000 5.154023 140.2481 740 0.0000 5.175384 140.8293 741 0.0000 5.183620 141.0535 742 0.0000 5.201721 141.5460 743 0.0000 5.224717 142.1718 744 0.0000 5.245128 142.7272 745 0.0000 5.262403 143.1973 746 0.0000 5.393475 146.7639 747 0.0000 5.493040 149.4732 748 0.0000 6.182892 168.2450 749 0.0000 6.328490 172.2070 750 0.0000 6.404996 174.2888 751 0.0000 6.496383 176.7756 752 0.0000 6.773793 184.3243 753 0.0000 7.001392 190.5176 754 0.0000 8.416310 229.0194 755 0.0000 8.419214 229.0985 756 0.0000 8.422622 229.1912 757 0.0000 8.432524 229.4606 758 0.0000 8.439942 229.6625 759 0.0000 8.448645 229.8993 760 0.0000 8.455606 230.0887 761 0.0000 8.467231 230.4051 762 0.0000 8.547147 232.5797 763 0.0000 9.146541 248.8900 764 0.0000 9.204943 250.4792 765 0.0000 9.224049 250.9991 766 0.0000 9.279425 252.5060 767 0.0000 9.345649 254.3080 768 0.0000 9.382382 255.3076 769 0.0000 9.570349 260.4224 770 0.0000 31.819180 865.8439 771 0.0000 31.931902 868.9112 772 0.0000 32.003936 870.8714 773 0.0000 32.068798 872.6364 774 0.0000 32.339699 880.0079 775 0.0000 43.760500 1190.7837 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.697638 4.112264 1 O : -0.617571 0.384867 2 H : 0.361420 0.009179 3 N : -0.863062 0.099732 4 N : -0.359796 0.083881 5 N : -0.401780 0.077859 6 N : -0.380147 0.075398 7 N : -0.970001 0.053992 8 C : 0.307414 0.000509 9 C : -0.430499 0.001225 10 C : 0.247584 0.000365 11 C : -0.477437 0.000866 12 O : -0.164915 0.000931 13 C : 0.333152 -0.000113 14 C : 0.236712 -0.000863 15 C : 0.343951 -0.000153 16 C : 0.319068 -0.000084 17 O : -0.270435 0.000193 18 C : -0.137781 0.000002 19 H : 0.149843 0.000011 20 H : 0.155766 0.000002 21 H : 0.161846 0.000001 22 O : -0.245160 0.000324 23 O : -0.286937 0.000192 24 C : -0.139062 -0.000017 25 H : 0.157331 0.000010 26 H : 0.161288 0.000008 27 H : 0.150978 -0.000000 28 O : -0.229883 0.000376 29 C : 0.190441 0.003586 30 C : 0.280361 0.002862 31 C : 0.192902 0.004898 32 C : 0.070628 -0.001118 33 C : -0.037648 0.005214 34 C : -0.012832 0.001519 35 C : -0.117085 0.002136 36 H : 0.119812 0.001253 37 H : 0.137035 -0.000081 38 H : 0.150990 0.003867 39 C : -0.104980 0.001519 40 C : -0.013975 0.002870 41 C : -0.041297 0.004682 42 C : 0.074435 0.000064 43 H : 0.150124 0.003297 44 H : 0.136454 -0.000158 45 H : 0.133970 0.001094 46 H : 0.113366 0.001180 47 H : 0.136217 0.001047 48 H : 0.142109 0.004569 49 H : 0.164402 0.000551 50 H : 0.135251 0.004950 51 H : 0.171394 0.000703 52 H : 0.139746 0.004503 53 C : 0.319377 0.000387 54 H : 0.122222 0.004897 55 C : 0.026548 0.000536 56 H : 0.187902 0.000881 57 H : 0.154434 0.003993 58 H : 0.192633 0.001109 59 C : 0.164697 0.007350 60 H : 0.139444 0.002452 61 H : 0.172207 0.000275 62 C : -0.137640 -0.000357 63 C : -0.006439 0.010536 64 C : -0.045306 0.000775 65 C : 0.042208 0.005923 66 H : 0.116244 0.001468 67 H : 0.136047 -0.000607 68 H : 0.130600 0.001224 69 H : 0.163477 0.003191 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.678234 s : 6.678234 pz : 4.167459 p : 12.371105 px : 4.067783 py : 4.135864 dz2 : 1.348051 d : 6.243416 dxz : 1.273228 dyz : 1.159391 dx2y2 : 1.381193 dxy : 1.081554 f0 : 0.002894 f : 0.009554 f+1 : 0.001827 f-1 : 0.001727 f+2 : 0.000480 f-2 : 0.000100 f+3 : 0.001515 f-3 : 0.001011 g0 : 0.000018 g : 0.000053 g+1 : 0.000010 g-1 : 0.000008 g+2 : 0.000004 g-2 : 0.000001 g+3 : 0.000002 g-3 : 0.000001 g+4 : 0.000005 g-4 : 0.000005 1 O s : 3.796513 s : 3.796513 pz : 1.513367 p : 4.805743 px : 1.741008 py : 1.551369 dz2 : 0.002872 d : 0.014026 dxz : 0.001629 dyz : 0.005980 dx2y2 : 0.002581 dxy : 0.000964 f0 : 0.000271 f : 0.001289 f+1 : 0.000169 f-1 : 0.000342 f+2 : 0.000330 f-2 : 0.000068 f+3 : 0.000034 f-3 : 0.000075 2 H s : 0.589312 s : 0.589312 pz : 0.018045 p : 0.049268 px : 0.014563 py : 0.016660 3 N s : 3.612051 s : 3.612051 pz : 1.333986 p : 4.159042 px : 1.617138 py : 1.207918 dz2 : 0.017908 d : 0.088765 dxz : 0.015943 dyz : 0.019344 dx2y2 : 0.017766 dxy : 0.017804 f0 : 0.000253 f : 0.003204 f+1 : 0.000305 f-1 : 0.000655 f+2 : 0.000561 f-2 : 0.000478 f+3 : 0.000407 f-3 : 0.000545 4 N s : 3.497017 s : 3.497017 pz : 1.240380 p : 3.796003 px : 1.207747 py : 1.347877 dz2 : 0.012522 d : 0.062230 dxz : 0.011142 dyz : 0.009843 dx2y2 : 0.014644 dxy : 0.014079 f0 : 0.000372 f : 0.004545 f+1 : 0.000997 f-1 : 0.000532 f+2 : 0.000744 f-2 : 0.000689 f+3 : 0.000591 f-3 : 0.000620 5 N s : 3.533903 s : 3.533903 pz : 1.101096 p : 3.800846 px : 1.391201 py : 1.308549 dz2 : 0.016626 d : 0.062554 dxz : 0.014222 dyz : 0.015918 dx2y2 : 0.008257 dxy : 0.007532 f0 : 0.001029 f : 0.004476 f+1 : 0.000911 f-1 : 0.000884 f+2 : 0.000581 f-2 : 0.000535 f+3 : 0.000287 f-3 : 0.000250 6 N s : 3.526920 s : 3.526920 pz : 1.233156 p : 3.786846 px : 1.206854 py : 1.346835 dz2 : 0.013486 d : 0.061846 dxz : 0.010500 dyz : 0.009804 dx2y2 : 0.014351 dxy : 0.013705 f0 : 0.000357 f : 0.004536 f+1 : 0.001028 f-1 : 0.000529 f+2 : 0.000783 f-2 : 0.000741 f+3 : 0.000535 f-3 : 0.000562 7 N s : 3.590494 s : 3.590494 pz : 1.659844 p : 4.289115 px : 1.293829 py : 1.335442 dz2 : 0.013100 d : 0.087209 dxz : 0.015227 dyz : 0.018292 dx2y2 : 0.022875 dxy : 0.017715 f0 : 0.000436 f : 0.003182 f+1 : 0.000402 f-1 : 0.000696 f+2 : 0.000372 f-2 : 0.000221 f+3 : 0.000278 f-3 : 0.000778 8 C s : 2.909513 s : 2.909513 pz : 0.909491 p : 2.728523 px : 0.990495 py : 0.828537 dz2 : 0.011103 d : 0.054551 dxz : 0.006509 dyz : 0.013776 dx2y2 : 0.014157 dxy : 0.009005 9 C s : 3.205372 s : 3.205372 pz : 1.033886 p : 3.181002 px : 1.112980 py : 1.034136 dz2 : 0.008237 d : 0.044125 dxz : 0.009206 dyz : 0.009170 dx2y2 : 0.009914 dxy : 0.007598 10 C s : 3.079232 s : 3.079232 pz : 0.843561 p : 2.576092 px : 0.811054 py : 0.921477 dz2 : 0.021463 d : 0.097092 dxz : 0.014566 dyz : 0.031672 dx2y2 : 0.012137 dxy : 0.017254 11 C s : 3.224983 s : 3.224983 pz : 1.040500 p : 3.208599 px : 1.127557 py : 1.040543 dz2 : 0.007908 d : 0.043855 dxz : 0.009601 dyz : 0.008739 dx2y2 : 0.009468 dxy : 0.008139 12 O s : 3.756478 s : 3.756478 pz : 1.320925 p : 4.389542 px : 1.310393 py : 1.758224 dz2 : 0.006327 d : 0.018896 dxz : 0.006090 dyz : 0.002987 dx2y2 : 0.002069 dxy : 0.001422 13 C s : 2.982925 s : 2.982925 pz : 0.852857 p : 2.546171 px : 0.784939 py : 0.908375 dz2 : 0.022299 d : 0.137751 dxz : 0.028971 dyz : 0.016566 dx2y2 : 0.041663 dxy : 0.028253 14 C s : 2.826658 s : 2.826658 pz : 1.004736 p : 2.885935 px : 0.919583 py : 0.961616 dz2 : 0.013083 d : 0.050695 dxz : 0.006057 dyz : 0.009866 dx2y2 : 0.011079 dxy : 0.010610 15 C s : 2.986929 s : 2.986929 pz : 0.813143 p : 2.531191 px : 0.827472 py : 0.890576 dz2 : 0.021177 d : 0.137929 dxz : 0.040181 dyz : 0.014557 dx2y2 : 0.029462 dxy : 0.032551 16 C s : 2.770737 s : 2.770737 pz : 0.988080 p : 2.860819 px : 0.933342 py : 0.939397 dz2 : 0.012523 d : 0.049376 dxz : 0.005737 dyz : 0.010217 dx2y2 : 0.010684 dxy : 0.010215 17 O s : 3.746023 s : 3.746023 pz : 1.416008 p : 4.506747 px : 1.590850 py : 1.499890 dz2 : 0.003021 d : 0.017665 dxz : 0.005159 dyz : 0.002676 dx2y2 : 0.003115 dxy : 0.003694 18 C s : 3.160245 s : 3.160245 pz : 0.964184 p : 2.924743 px : 1.086408 py : 0.874151 dz2 : 0.004985 d : 0.052793 dxz : 0.012592 dyz : 0.016339 dx2y2 : 0.011023 dxy : 0.007854 19 H s : 0.850157 s : 0.850157 20 H s : 0.844234 s : 0.844234 21 H s : 0.838154 s : 0.838154 22 O s : 3.751216 s : 3.751216 pz : 1.593117 p : 4.475560 px : 1.344705 py : 1.537738 dz2 : 0.002152 d : 0.018385 dxz : 0.004092 dyz : 0.001120 dx2y2 : 0.005633 dxy : 0.005388 23 O s : 3.752167 s : 3.752167 pz : 1.655799 p : 4.517198 px : 1.301966 py : 1.559433 dz2 : 0.002511 d : 0.017573 dxz : 0.003782 dyz : 0.002662 dx2y2 : 0.005459 dxy : 0.003157 24 C s : 3.161298 s : 3.161298 pz : 1.026157 p : 2.924840 px : 1.015999 py : 0.882684 dz2 : 0.012832 d : 0.052923 dxz : 0.007150 dyz : 0.009183 dx2y2 : 0.011941 dxy : 0.011818 25 H s : 0.842669 s : 0.842669 26 H s : 0.838712 s : 0.838712 27 H s : 0.849022 s : 0.849022 28 O s : 3.742712 s : 3.742712 pz : 1.389319 p : 4.468666 px : 1.604336 py : 1.475011 dz2 : 0.004101 d : 0.018505 dxz : 0.003755 dyz : 0.003978 dx2y2 : 0.002735 dxy : 0.003936 29 C s : 2.930987 s : 2.930987 pz : 0.934409 p : 2.818354 px : 1.021406 py : 0.862539 dz2 : 0.006554 d : 0.060219 dxz : 0.010519 dyz : 0.009643 dx2y2 : 0.017468 dxy : 0.016036 30 C s : 2.770044 s : 2.770044 pz : 1.057990 p : 2.900403 px : 0.784683 py : 1.057730 dz2 : 0.010376 d : 0.049192 dxz : 0.012369 dyz : 0.004708 dx2y2 : 0.014577 dxy : 0.007163 31 C s : 2.924919 s : 2.924919 pz : 0.938308 p : 2.822031 px : 1.019680 py : 0.864043 dz2 : 0.006604 d : 0.060147 dxz : 0.010539 dyz : 0.010375 dx2y2 : 0.016852 dxy : 0.015777 32 C s : 3.249119 s : 3.249119 pz : 0.899094 p : 2.625107 px : 0.837260 py : 0.888753 dz2 : 0.005717 d : 0.055147 dxz : 0.007255 dyz : 0.011870 dx2y2 : 0.015103 dxy : 0.015202 33 C s : 3.223189 s : 3.223189 pz : 0.931804 p : 2.779568 px : 0.921075 py : 0.926689 dz2 : 0.003460 d : 0.034891 dxz : 0.005721 dyz : 0.006211 dx2y2 : 0.008792 dxy : 0.010707 34 C s : 3.229622 s : 3.229622 pz : 0.907577 p : 2.746575 px : 0.936339 py : 0.902660 dz2 : 0.005552 d : 0.036634 dxz : 0.005884 dyz : 0.004742 dx2y2 : 0.009868 dxy : 0.010589 35 C s : 3.325127 s : 3.325127 pz : 0.928196 p : 2.757338 px : 0.852289 py : 0.976852 dz2 : 0.004035 d : 0.034621 dxz : 0.005458 dyz : 0.005827 dx2y2 : 0.010719 dxy : 0.008582 36 H s : 0.880188 s : 0.880188 37 H s : 0.862965 s : 0.862965 38 H s : 0.849010 s : 0.849010 39 C s : 3.330376 s : 3.330376 pz : 0.908668 p : 2.739899 px : 0.855004 py : 0.976227 dz2 : 0.004142 d : 0.034705 dxz : 0.005907 dyz : 0.006132 dx2y2 : 0.010095 dxy : 0.008429 40 C s : 3.229148 s : 3.229148 pz : 0.913219 p : 2.748134 px : 0.931339 py : 0.903575 dz2 : 0.006162 d : 0.036693 dxz : 0.005720 dyz : 0.005098 dx2y2 : 0.009626 dxy : 0.010087 41 C s : 3.227594 s : 3.227594 pz : 0.928920 p : 2.778768 px : 0.921244 py : 0.928604 dz2 : 0.003782 d : 0.034935 dxz : 0.005662 dyz : 0.006827 dx2y2 : 0.008518 dxy : 0.010146 42 C s : 3.237815 s : 3.237815 pz : 0.899676 p : 2.632661 px : 0.846683 py : 0.886303 dz2 : 0.005817 d : 0.055089 dxz : 0.007746 dyz : 0.012663 dx2y2 : 0.014312 dxy : 0.014551 43 H s : 0.849876 s : 0.849876 44 H s : 0.863546 s : 0.863546 45 H s : 0.866030 s : 0.866030 46 H s : 0.886634 s : 0.886634 47 H s : 0.863783 s : 0.863783 48 H s : 0.857891 s : 0.857891 49 H s : 0.835598 s : 0.835598 50 H s : 0.864749 s : 0.864749 51 H s : 0.828606 s : 0.828606 52 H s : 0.860254 s : 0.860254 53 C s : 2.909758 s : 2.909758 pz : 0.895630 p : 2.716124 px : 0.985726 py : 0.834769 dz2 : 0.010434 d : 0.054741 dxz : 0.007395 dyz : 0.014829 dx2y2 : 0.013175 dxy : 0.008908 54 H s : 0.877778 s : 0.877778 55 C s : 2.966799 s : 2.966799 pz : 0.897959 p : 2.964554 px : 0.955854 py : 1.110741 dz2 : 0.007689 d : 0.042100 dxz : 0.010568 dyz : 0.010402 dx2y2 : 0.011531 dxy : 0.001910 56 H s : 0.812098 s : 0.812098 57 H s : 0.845566 s : 0.845566 58 H s : 0.807367 s : 0.807367 59 C s : 2.942173 s : 2.942173 pz : 1.060153 p : 2.831839 px : 0.858870 py : 0.912816 dz2 : 0.017462 d : 0.061291 dxz : 0.019478 dyz : 0.009917 dx2y2 : 0.007107 dxy : 0.007327 60 H s : 0.860556 s : 0.860556 61 H s : 0.827793 s : 0.827793 62 C s : 3.337081 s : 3.337081 pz : 0.812956 p : 2.766113 px : 0.978647 py : 0.974511 dz2 : 0.010745 d : 0.034446 dxz : 0.009770 dyz : 0.003698 dx2y2 : 0.005255 dxy : 0.004979 63 C s : 3.221171 s : 3.221171 pz : 0.962828 p : 2.748372 px : 0.898196 py : 0.887349 dz2 : 0.010679 d : 0.036895 dxz : 0.010091 dyz : 0.006666 dx2y2 : 0.005328 dxy : 0.004131 64 C s : 3.224303 s : 3.224303 pz : 0.892024 p : 2.786115 px : 0.937700 py : 0.956391 dz2 : 0.009012 d : 0.034888 dxz : 0.011704 dyz : 0.004793 dx2y2 : 0.004725 dxy : 0.004654 65 C s : 3.264443 s : 3.264443 pz : 0.873045 p : 2.638544 px : 0.864671 py : 0.900828 dz2 : 0.013884 d : 0.054805 dxz : 0.020339 dyz : 0.005989 dx2y2 : 0.006993 dxy : 0.007599 66 H s : 0.883756 s : 0.883756 67 H s : 0.863953 s : 0.863953 68 H s : 0.869400 s : 0.869400 69 H s : 0.836523 s : 0.836523 SPIN 0 Fes : 0.058679 s : 0.058679 pz : 0.015375 p : 0.022055 px : -0.000901 py : 0.007582 dz2 : 0.720853 d : 4.031005 dxz : 0.776845 dyz : 0.875655 dx2y2 : 0.736623 dxy : 0.921030 f0 : 0.000045 f : 0.000521 f+1 : 0.000217 f-1 : 0.000115 f+2 : 0.000034 f-2 : 0.000005 f+3 : 0.000066 f-3 : 0.000039 g0 : 0.000001 g : 0.000003 g+1 : 0.000001 g-1 : 0.000001 g+2 : -0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : -0.000000 1 O s : 0.015110 s : 0.015110 pz : 0.108451 p : 0.367696 px : 0.179217 py : 0.080028 dz2 : 0.001074 d : 0.002060 dxz : 0.000232 dyz : 0.000564 dx2y2 : 0.000079 dxy : 0.000111 f0 : 0.000017 f : 0.000001 f+1 : -0.000013 f-1 : 0.000024 f+2 : -0.000019 f-2 : 0.000002 f+3 : -0.000003 f-3 : -0.000007 2 H s : 0.006531 s : 0.006531 pz : 0.000751 p : 0.002648 px : 0.001470 py : 0.000428 3 N s : 0.010014 s : 0.010014 pz : 0.010823 p : 0.088667 px : 0.074928 py : 0.002916 dz2 : 0.000063 d : 0.001022 dxz : 0.000474 dyz : 0.000066 dx2y2 : 0.000328 dxy : 0.000090 f0 : 0.000020 f : 0.000029 f+1 : -0.000004 f-1 : 0.000001 f+2 : -0.000005 f-2 : 0.000006 f+3 : 0.000023 f-3 : -0.000012 4 N s : 0.018339 s : 0.018339 pz : 0.006496 p : 0.063755 px : 0.010940 py : 0.046319 dz2 : 0.000361 d : 0.001735 dxz : -0.000024 dyz : 0.000089 dx2y2 : 0.000670 dxy : 0.000639 f0 : 0.000007 f : 0.000051 f+1 : -0.000001 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000006 f-3 : 0.000029 5 N s : 0.016471 s : 0.016471 pz : 0.001171 p : 0.058570 px : 0.044964 py : 0.012436 dz2 : 0.000043 d : 0.002737 dxz : 0.000385 dyz : 0.000063 dx2y2 : 0.001097 dxy : 0.001148 f0 : 0.000002 f : 0.000081 f+1 : 0.000025 f-1 : 0.000010 f+2 : 0.000014 f-2 : 0.000006 f+3 : 0.000012 f-3 : 0.000012 6 N s : 0.014841 s : 0.014841 pz : 0.005719 p : 0.058652 px : 0.010188 py : 0.042746 dz2 : 0.000391 d : 0.001851 dxz : -0.000006 dyz : 0.000371 dx2y2 : 0.000591 dxy : 0.000505 f0 : 0.000008 f : 0.000054 f+1 : -0.000000 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000007 f+3 : 0.000006 f-3 : 0.000023 7 N s : 0.003147 s : 0.003147 pz : 0.043260 p : 0.050146 px : 0.004345 py : 0.002541 dz2 : 0.000440 d : 0.000695 dxz : 0.000108 dyz : 0.000116 dx2y2 : -0.000019 dxy : 0.000050 f0 : 0.000013 f : 0.000004 f+1 : -0.000008 f-1 : 0.000004 f+2 : 0.000003 f-2 : -0.000005 f+3 : -0.000004 f-3 : 0.000000 8 C s : -0.000714 s : -0.000714 pz : -0.000334 p : 0.000590 px : -0.000533 py : 0.001457 dz2 : -0.000000 d : 0.000633 dxz : 0.000047 dyz : 0.000012 dx2y2 : 0.000228 dxy : 0.000348 9 C s : 0.000150 s : 0.000150 pz : 0.000668 p : 0.001085 px : 0.000344 py : 0.000073 dz2 : 0.000002 d : -0.000010 dxz : -0.000011 dyz : 0.000006 dx2y2 : -0.000001 dxy : -0.000006 10 C s : 0.000118 s : 0.000118 pz : 0.000033 p : 0.000202 px : 0.000079 py : 0.000089 dz2 : 0.000029 d : 0.000046 dxz : 0.000006 dyz : 0.000001 dx2y2 : 0.000003 dxy : 0.000007 11 C s : -0.000020 s : -0.000020 pz : 0.000628 p : 0.000896 px : 0.000152 py : 0.000115 dz2 : -0.000002 d : -0.000009 dxz : -0.000002 dyz : 0.000001 dx2y2 : -0.000004 dxy : -0.000002 12 O s : 0.000023 s : 0.000023 pz : 0.000104 p : 0.000910 px : 0.000392 py : 0.000414 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 13 C s : -0.000016 s : -0.000016 pz : 0.000012 p : -0.000099 px : -0.000037 py : -0.000074 dz2 : 0.000001 d : 0.000003 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000003 dxy : -0.000001 14 C s : -0.000339 s : -0.000339 pz : 0.000588 p : -0.000985 px : -0.000660 py : -0.000912 dz2 : 0.000262 d : 0.000461 dxz : 0.000011 dyz : 0.000147 dx2y2 : 0.000008 dxy : 0.000033 15 C s : -0.000039 s : -0.000039 pz : 0.000006 p : -0.000115 px : -0.000036 py : -0.000084 dz2 : -0.000001 d : 0.000001 dxz : 0.000002 dyz : -0.000000 dx2y2 : -0.000002 dxy : 0.000002 16 C s : -0.000105 s : -0.000105 pz : 0.000966 p : -0.000385 px : -0.000250 py : -0.001101 dz2 : 0.000214 d : 0.000405 dxz : 0.000009 dyz : 0.000129 dx2y2 : 0.000017 dxy : 0.000035 17 O s : 0.000021 s : 0.000021 pz : 0.000030 p : 0.000171 px : 0.000116 py : 0.000026 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000001 18 C s : 0.000001 s : 0.000001 pz : -0.000002 p : -0.000001 px : 0.000004 py : -0.000003 dz2 : 0.000000 d : 0.000001 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000000 19 H s : 0.000011 s : 0.000011 20 H s : 0.000002 s : 0.000002 21 H s : 0.000001 s : 0.000001 22 O s : 0.000020 s : 0.000020 pz : 0.000192 p : 0.000303 px : 0.000057 py : 0.000054 dz2 : 0.000000 d : 0.000001 dxz : 0.000001 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 23 O s : 0.000017 s : 0.000017 pz : 0.000103 p : 0.000174 px : 0.000064 py : 0.000006 dz2 : 0.000001 d : 0.000001 dxz : -0.000000 dyz : 0.000001 dx2y2 : -0.000000 dxy : -0.000000 24 C s : -0.000003 s : -0.000003 pz : -0.000001 p : -0.000015 px : -0.000009 py : -0.000005 dz2 : 0.000000 d : 0.000002 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000001 25 H s : 0.000010 s : 0.000010 26 H s : 0.000008 s : 0.000008 27 H s : -0.000000 s : -0.000000 28 O s : 0.000014 s : 0.000014 pz : 0.000093 p : 0.000362 px : 0.000199 py : 0.000070 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 29 C s : -0.000093 s : -0.000093 pz : 0.000184 p : 0.002969 px : 0.001796 py : 0.000989 dz2 : 0.000029 d : 0.000709 dxz : 0.000137 dyz : 0.000066 dx2y2 : 0.000029 dxy : 0.000448 30 C s : 0.001246 s : 0.001246 pz : 0.000366 p : 0.001267 px : 0.000544 py : 0.000357 dz2 : 0.000019 d : 0.000349 dxz : 0.000286 dyz : 0.000003 dx2y2 : 0.000040 dxy : 0.000001 31 C s : 0.000261 s : 0.000261 pz : 0.001114 p : 0.003972 px : 0.001603 py : 0.001254 dz2 : 0.000031 d : 0.000665 dxz : 0.000135 dyz : 0.000072 dx2y2 : 0.000028 dxy : 0.000399 32 C s : -0.000060 s : -0.000060 pz : -0.000621 p : -0.001958 px : -0.001446 py : 0.000109 dz2 : 0.000050 d : 0.000901 dxz : 0.000212 dyz : 0.000065 dx2y2 : 0.000525 dxy : 0.000049 33 C s : 0.000520 s : 0.000520 pz : 0.000788 p : 0.004633 px : 0.000646 py : 0.003198 dz2 : 0.000006 d : 0.000061 dxz : -0.000010 dyz : 0.000041 dx2y2 : -0.000002 dxy : 0.000026 34 C s : 0.000152 s : 0.000152 pz : 0.001082 p : 0.001354 px : -0.000056 py : 0.000327 dz2 : -0.000002 d : 0.000013 dxz : 0.000004 dyz : -0.000001 dx2y2 : 0.000005 dxy : 0.000007 35 C s : 0.000131 s : 0.000131 pz : 0.000128 p : 0.001890 px : 0.000319 py : 0.001443 dz2 : 0.000004 d : 0.000115 dxz : 0.000006 dyz : 0.000004 dx2y2 : 0.000069 dxy : 0.000032 36 H s : 0.001253 s : 0.001253 37 H s : -0.000081 s : -0.000081 38 H s : 0.003867 s : 0.003867 39 C s : 0.000042 s : 0.000042 pz : -0.000187 p : 0.001359 px : 0.000018 py : 0.001528 dz2 : 0.000009 d : 0.000118 dxz : 0.000012 dyz : 0.000013 dx2y2 : 0.000056 dxy : 0.000028 40 C s : 0.000319 s : 0.000319 pz : 0.001734 p : 0.002543 px : 0.000439 py : 0.000370 dz2 : -0.000001 d : 0.000008 dxz : 0.000005 dyz : -0.000001 dx2y2 : 0.000002 dxy : 0.000003 41 C s : 0.000516 s : 0.000516 pz : 0.000565 p : 0.004096 px : 0.000730 py : 0.002802 dz2 : 0.000008 d : 0.000070 dxz : -0.000005 dyz : 0.000039 dx2y2 : 0.000003 dxy : 0.000023 42 C s : -0.000587 s : -0.000587 pz : -0.000162 p : -0.000206 px : -0.000865 py : 0.000820 dz2 : 0.000068 d : 0.000858 dxz : 0.000210 dyz : 0.000041 dx2y2 : 0.000495 dxy : 0.000044 43 H s : 0.003297 s : 0.003297 44 H s : -0.000158 s : -0.000158 45 H s : 0.001094 s : 0.001094 46 H s : 0.001180 s : 0.001180 47 H s : 0.001047 s : 0.001047 48 H s : 0.004569 s : 0.004569 49 H s : 0.000551 s : 0.000551 50 H s : 0.004950 s : 0.004950 51 H s : 0.000703 s : 0.000703 52 H s : 0.004503 s : 0.004503 53 C s : -0.000671 s : -0.000671 pz : -0.000642 p : 0.000417 px : -0.000680 py : 0.001739 dz2 : 0.000004 d : 0.000641 dxz : 0.000087 dyz : 0.000015 dx2y2 : 0.000170 dxy : 0.000365 54 H s : 0.004897 s : 0.004897 55 C s : 0.000621 s : 0.000621 pz : -0.001970 p : -0.000522 px : 0.001541 py : -0.000093 dz2 : 0.000295 d : 0.000437 dxz : 0.000038 dyz : 0.000002 dx2y2 : 0.000103 dxy : -0.000001 56 H s : 0.000881 s : 0.000881 57 H s : 0.003993 s : 0.003993 58 H s : 0.001109 s : 0.001109 59 C s : 0.000008 s : 0.000008 pz : 0.002034 p : 0.006638 px : 0.000711 py : 0.003893 dz2 : 0.000282 d : 0.000704 dxz : 0.000261 dyz : 0.000134 dx2y2 : 0.000035 dxy : -0.000008 60 H s : 0.002452 s : 0.002452 61 H s : 0.000275 s : 0.000275 62 C s : -0.000224 s : -0.000224 pz : -0.000424 p : -0.000321 px : 0.001212 py : -0.001109 dz2 : 0.000030 d : 0.000188 dxz : 0.000069 dyz : 0.000008 dx2y2 : 0.000040 dxy : 0.000042 63 C s : 0.001259 s : 0.001259 pz : 0.000260 p : 0.009304 px : 0.001257 py : 0.007787 dz2 : 0.000004 d : -0.000027 dxz : -0.000002 dyz : -0.000004 dx2y2 : -0.000013 dxy : -0.000011 64 C s : -0.000115 s : -0.000115 pz : -0.000373 p : 0.000731 px : 0.001703 py : -0.000600 dz2 : 0.000000 d : 0.000160 dxz : 0.000066 dyz : 0.000036 dx2y2 : 0.000017 dxy : 0.000040 65 C s : 0.000653 s : 0.000653 pz : 0.000242 p : 0.004606 px : 0.001178 py : 0.003185 dz2 : 0.000457 d : 0.000664 dxz : 0.000074 dyz : 0.000038 dx2y2 : 0.000056 dxy : 0.000039 66 H s : 0.001468 s : 0.001468 67 H s : -0.000607 s : -0.000607 68 H s : 0.001224 s : 0.001224 69 H s : 0.003191 s : 0.003191 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.259481 4.065534 1 O : -0.217118 0.371300 2 H : 0.174524 0.016099 3 N : -0.674548 0.108758 4 N : -0.532248 0.093433 5 N : -0.522657 0.087933 6 N : -0.528921 0.087736 7 N : -0.713623 0.073931 8 C : 0.167220 0.001145 9 C : -0.087791 0.000626 10 C : 0.121290 0.000431 11 C : -0.085952 0.000352 12 O : -0.107130 0.000874 13 C : 0.082444 -0.000099 14 C : 0.071237 -0.000543 15 C : 0.086504 -0.000148 16 C : 0.074742 0.000224 17 O : -0.053732 0.000216 18 C : -0.199324 0.000011 19 H : 0.134082 0.000008 20 H : 0.136770 0.000002 21 H : 0.140623 0.000001 22 O : -0.175197 0.000343 23 O : -0.061540 0.000236 24 C : -0.200215 -0.000000 25 H : 0.136773 0.000005 26 H : 0.140614 0.000005 27 H : 0.133798 0.000002 28 O : -0.167366 0.000376 29 C : 0.276819 0.004401 30 C : 0.083516 0.001011 31 C : 0.277537 0.004816 32 C : 0.236824 0.001505 33 C : -0.082754 0.004609 34 C : -0.043123 0.001562 35 C : -0.082452 0.002206 36 H : 0.163215 0.000934 37 H : 0.163703 -0.000016 38 H : 0.178639 0.002768 39 C : -0.081451 0.001791 40 C : -0.044150 0.002663 41 C : -0.083998 0.004202 42 C : 0.239722 0.002253 43 H : 0.172856 0.002412 44 H : 0.163077 -0.000057 45 H : 0.164917 0.000768 46 H : 0.161491 0.000872 47 H : 0.165538 0.000774 48 H : 0.158721 0.003459 49 H : 0.168477 0.000492 50 H : 0.171132 0.004053 51 H : 0.173703 0.000669 52 H : 0.157423 0.003335 53 C : 0.169216 0.000998 54 H : 0.170091 0.004118 55 C : -0.023908 -0.000528 56 H : 0.168641 0.000401 57 H : 0.152696 0.003337 58 H : 0.170292 0.000502 59 C : 0.286933 0.008339 60 H : 0.165706 0.002026 61 H : 0.186567 0.000237 62 C : -0.085552 0.000908 63 C : -0.042598 0.008809 64 C : -0.091779 0.001515 65 C : 0.228403 0.005317 66 H : 0.163537 0.000997 67 H : 0.162308 -0.000309 68 H : 0.163296 0.000880 69 H : 0.182994 0.002178 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.314452 s : 6.314452 pz : 4.321221 p : 12.954925 px : 4.320683 py : 4.313022 dz2 : 1.587437 d : 6.968376 dxz : 1.377825 dyz : 1.251924 dx2y2 : 1.558363 dxy : 1.192826 f0 : 0.007947 f : 0.021600 f+1 : 0.003609 f-1 : 0.003495 f+2 : 0.001044 f-2 : 0.000176 f+3 : 0.003325 f-3 : 0.002005 g0 : 0.000054 g : 0.000128 g+1 : 0.000020 g-1 : 0.000017 g+2 : 0.000009 g-2 : 0.000002 g+3 : 0.000005 g-3 : 0.000001 g+4 : 0.000010 g-4 : 0.000010 1 O s : 3.464509 s : 3.464509 pz : 1.508516 p : 4.719343 px : 1.661729 py : 1.549099 dz2 : 0.010513 d : 0.030884 dxz : 0.004126 dyz : 0.011646 dx2y2 : 0.003855 dxy : 0.000744 f0 : 0.000638 f : 0.002382 f+1 : 0.000288 f-1 : 0.000634 f+2 : 0.000605 f-2 : 0.000070 f+3 : 0.000028 f-3 : 0.000119 2 H s : 0.656994 s : 0.656994 pz : 0.058059 p : 0.168482 px : 0.041054 py : 0.069368 3 N s : 3.201916 s : 3.201916 pz : 1.326636 p : 4.139864 px : 1.537981 py : 1.275247 dz2 : 0.057417 d : 0.311512 dxz : 0.051869 dyz : 0.087212 dx2y2 : 0.067468 dxy : 0.047546 f0 : 0.002469 f : 0.021257 f+1 : 0.002216 f-1 : 0.004324 f+2 : 0.003147 f-2 : 0.003562 f+3 : 0.002539 f-3 : 0.002999 4 N s : 3.213827 s : 3.213827 pz : 1.279926 p : 4.032679 px : 1.317306 py : 1.435447 dz2 : 0.041093 d : 0.261579 dxz : 0.053389 dyz : 0.036350 dx2y2 : 0.068633 dxy : 0.062114 f0 : 0.002426 f : 0.024163 f+1 : 0.002796 f-1 : 0.002384 f+2 : 0.004146 f-2 : 0.003629 f+3 : 0.004051 f-3 : 0.004731 5 N s : 3.208377 s : 3.208377 pz : 1.303608 p : 4.031903 px : 1.438773 py : 1.289522 dz2 : 0.082601 d : 0.258599 dxz : 0.078234 dyz : 0.056023 dx2y2 : 0.023390 dxy : 0.018352 f0 : 0.006225 f : 0.023779 f+1 : 0.005142 f-1 : 0.002984 f+2 : 0.004131 f-2 : 0.003698 f+3 : 0.000800 f-3 : 0.000800 6 N s : 3.212864 s : 3.212864 pz : 1.280981 p : 4.031682 px : 1.313426 py : 1.437275 dz2 : 0.044679 d : 0.260207 dxz : 0.053293 dyz : 0.038695 dx2y2 : 0.065097 dxy : 0.058442 f0 : 0.002396 f : 0.024169 f+1 : 0.002986 f-1 : 0.002589 f+2 : 0.004271 f-2 : 0.003839 f+3 : 0.003751 f-3 : 0.004337 7 N s : 3.216100 s : 3.216100 pz : 1.563849 p : 4.169183 px : 1.299512 py : 1.305823 dz2 : 0.046366 d : 0.306374 dxz : 0.042469 dyz : 0.057212 dx2y2 : 0.086015 dxy : 0.074311 f0 : 0.001682 f : 0.021965 f+1 : 0.002047 f-1 : 0.003289 f+2 : 0.003798 f-2 : 0.003181 f+3 : 0.003041 f-3 : 0.004926 8 C s : 2.797555 s : 2.797555 pz : 0.959292 p : 2.908662 px : 1.068406 py : 0.880964 dz2 : 0.028676 d : 0.126563 dxz : 0.014222 dyz : 0.032027 dx2y2 : 0.031454 dxy : 0.020185 9 C s : 2.857434 s : 2.857434 pz : 1.019750 p : 3.118033 px : 1.050869 py : 1.047415 dz2 : 0.022344 d : 0.112323 dxz : 0.020131 dyz : 0.024240 dx2y2 : 0.027782 dxy : 0.017826 10 C s : 2.859169 s : 2.859169 pz : 0.941579 p : 2.791690 px : 0.837936 py : 1.012175 dz2 : 0.044958 d : 0.227851 dxz : 0.036815 dyz : 0.077770 dx2y2 : 0.026359 dxy : 0.041949 11 C s : 2.859904 s : 2.859904 pz : 1.021169 p : 3.115058 px : 1.047693 py : 1.046196 dz2 : 0.021054 d : 0.110989 dxz : 0.021227 dyz : 0.022905 dx2y2 : 0.026275 dxy : 0.019528 12 O s : 3.541978 s : 3.541978 pz : 1.414206 p : 4.532430 px : 1.352145 py : 1.766079 dz2 : 0.009733 d : 0.032722 dxz : 0.012296 dyz : 0.005221 dx2y2 : 0.003028 dxy : 0.002443 13 C s : 2.832443 s : 2.832443 pz : 0.902532 p : 2.775585 px : 0.925005 py : 0.948047 dz2 : 0.043556 d : 0.309528 dxz : 0.066748 dyz : 0.039614 dx2y2 : 0.095900 dxy : 0.063710 14 C s : 2.833448 s : 2.833448 pz : 1.062600 p : 2.981217 px : 0.961197 py : 0.957420 dz2 : 0.030514 d : 0.114098 dxz : 0.012820 dyz : 0.020128 dx2y2 : 0.028426 dxy : 0.022210 15 C s : 2.832984 s : 2.832984 pz : 0.878850 p : 2.770941 px : 0.971909 py : 0.920183 dz2 : 0.043818 d : 0.309571 dxz : 0.092888 dyz : 0.031991 dx2y2 : 0.067011 dxy : 0.073862 16 C s : 2.833636 s : 2.833636 pz : 1.056381 p : 2.979411 px : 0.981980 py : 0.941051 dz2 : 0.029414 d : 0.112210 dxz : 0.012502 dyz : 0.020535 dx2y2 : 0.026561 dxy : 0.023198 17 O s : 3.436670 s : 3.436670 pz : 1.443085 p : 4.582395 px : 1.627329 py : 1.511982 dz2 : 0.005529 d : 0.034666 dxz : 0.010708 dyz : 0.006640 dx2y2 : 0.005597 dxy : 0.006193 18 C s : 2.974290 s : 2.974290 pz : 1.022646 p : 3.111320 px : 1.139537 py : 0.949137 dz2 : 0.009179 d : 0.113714 dxz : 0.028873 dyz : 0.034850 dx2y2 : 0.024186 dxy : 0.016625 19 H s : 0.865918 s : 0.865918 20 H s : 0.863230 s : 0.863230 21 H s : 0.859377 s : 0.859377 22 O s : 3.540389 s : 3.540389 pz : 1.589253 p : 4.602986 px : 1.458838 py : 1.554895 dz2 : 0.004377 d : 0.031823 dxz : 0.006206 dyz : 0.001502 dx2y2 : 0.009578 dxy : 0.010160 23 O s : 3.435201 s : 3.435201 pz : 1.651609 p : 4.591771 px : 1.371632 py : 1.568530 dz2 : 0.004693 d : 0.034568 dxz : 0.006847 dyz : 0.004295 dx2y2 : 0.011985 dxy : 0.006748 24 C s : 2.974048 s : 2.974048 pz : 1.085383 p : 3.112161 px : 1.066364 py : 0.960414 dz2 : 0.029213 d : 0.114006 dxz : 0.014556 dyz : 0.019177 dx2y2 : 0.026643 dxy : 0.024417 25 H s : 0.863227 s : 0.863227 26 H s : 0.859386 s : 0.859386 27 H s : 0.866202 s : 0.866202 28 O s : 3.542180 s : 3.542180 pz : 1.432943 p : 4.593284 px : 1.642717 py : 1.517625 dz2 : 0.005187 d : 0.031902 dxz : 0.007214 dyz : 0.008132 dx2y2 : 0.004234 dxy : 0.007134 29 C s : 2.752585 s : 2.752585 pz : 0.897211 p : 2.826848 px : 0.926630 py : 1.003007 dz2 : 0.014716 d : 0.143748 dxz : 0.022745 dyz : 0.023422 dx2y2 : 0.037484 dxy : 0.045381 30 C s : 2.824521 s : 2.824521 pz : 1.054084 p : 2.981358 px : 0.839311 py : 1.087962 dz2 : 0.022467 d : 0.110605 dxz : 0.030253 dyz : 0.010476 dx2y2 : 0.030550 dxy : 0.016860 31 C s : 2.752039 s : 2.752039 pz : 0.896665 p : 2.826596 px : 0.922908 py : 1.007023 dz2 : 0.014968 d : 0.143829 dxz : 0.022323 dyz : 0.025528 dx2y2 : 0.036482 dxy : 0.044527 32 C s : 2.798046 s : 2.798046 pz : 0.881161 p : 2.839259 px : 0.981565 py : 0.976533 dz2 : 0.012266 d : 0.125871 dxz : 0.014899 dyz : 0.025703 dx2y2 : 0.041493 dxy : 0.031509 33 C s : 2.897836 s : 2.897836 pz : 0.983576 p : 3.097102 px : 1.057760 py : 1.055766 dz2 : 0.007716 d : 0.087817 dxz : 0.013231 dyz : 0.013302 dx2y2 : 0.024415 dxy : 0.029153 34 C s : 2.903029 s : 2.903029 pz : 0.936369 p : 3.049067 px : 1.049208 py : 1.063491 dz2 : 0.011259 d : 0.091026 dxz : 0.015838 dyz : 0.011251 dx2y2 : 0.025626 dxy : 0.027052 35 C s : 2.895474 s : 2.895474 pz : 0.994804 p : 3.098914 px : 1.057682 py : 1.046429 dz2 : 0.008495 d : 0.088065 dxz : 0.011616 dyz : 0.015646 dx2y2 : 0.028801 dxy : 0.023507 36 H s : 0.836785 s : 0.836785 37 H s : 0.836297 s : 0.836297 38 H s : 0.821361 s : 0.821361 39 C s : 2.896163 s : 2.896163 pz : 0.999024 p : 3.097222 px : 1.050632 py : 1.047566 dz2 : 0.008851 d : 0.088067 dxz : 0.012480 dyz : 0.016475 dx2y2 : 0.027427 dxy : 0.022833 40 C s : 2.903028 s : 2.903028 pz : 0.947824 p : 3.049947 px : 1.035331 py : 1.066792 dz2 : 0.012595 d : 0.091175 dxz : 0.016093 dyz : 0.012532 dx2y2 : 0.024446 dxy : 0.025510 41 C s : 2.897422 s : 2.897422 pz : 0.992977 p : 3.098628 px : 1.048903 py : 1.056749 dz2 : 0.008413 d : 0.087948 dxz : 0.013579 dyz : 0.014976 dx2y2 : 0.023335 dxy : 0.027645 42 C s : 2.796618 s : 2.796618 pz : 0.886136 p : 2.837789 px : 0.973823 py : 0.977831 dz2 : 0.012747 d : 0.125871 dxz : 0.016336 dyz : 0.026849 dx2y2 : 0.039520 dxy : 0.030419 43 H s : 0.827144 s : 0.827144 44 H s : 0.836923 s : 0.836923 45 H s : 0.835083 s : 0.835083 46 H s : 0.838509 s : 0.838509 47 H s : 0.834462 s : 0.834462 48 H s : 0.841279 s : 0.841279 49 H s : 0.831523 s : 0.831523 50 H s : 0.828868 s : 0.828868 51 H s : 0.826297 s : 0.826297 52 H s : 0.842577 s : 0.842577 53 C s : 2.797167 s : 2.797167 pz : 0.947462 p : 2.907302 px : 1.071139 py : 0.888702 dz2 : 0.026798 d : 0.126315 dxz : 0.016744 dyz : 0.033116 dx2y2 : 0.029431 dxy : 0.020227 54 H s : 0.829909 s : 0.829909 55 C s : 2.875268 s : 2.875268 pz : 0.928151 p : 3.057120 px : 1.009170 py : 1.119799 dz2 : 0.016397 d : 0.091520 dxz : 0.020117 dyz : 0.025403 dx2y2 : 0.025974 dxy : 0.003630 56 H s : 0.831359 s : 0.831359 57 H s : 0.847304 s : 0.847304 58 H s : 0.829708 s : 0.829708 59 C s : 2.754267 s : 2.754267 pz : 0.934390 p : 2.814395 px : 0.999581 py : 0.880424 dz2 : 0.038276 d : 0.144405 dxz : 0.049664 dyz : 0.022042 dx2y2 : 0.017934 dxy : 0.016488 60 H s : 0.834294 s : 0.834294 61 H s : 0.813433 s : 0.813433 62 C s : 2.894332 s : 2.894332 pz : 1.081560 p : 3.103889 px : 1.043056 py : 0.979273 dz2 : 0.026643 d : 0.087331 dxz : 0.027174 dyz : 0.007526 dx2y2 : 0.013691 dxy : 0.012299 63 C s : 2.903267 s : 2.903267 pz : 1.082832 p : 3.047738 px : 1.064294 py : 0.900612 dz2 : 0.030392 d : 0.091593 dxz : 0.028416 dyz : 0.015150 dx2y2 : 0.010089 dxy : 0.007546 64 C s : 2.896477 s : 2.896477 pz : 1.081062 p : 3.107189 px : 1.057867 py : 0.968261 dz2 : 0.024468 d : 0.088113 dxz : 0.031772 dyz : 0.009551 dx2y2 : 0.012109 dxy : 0.010212 65 C s : 2.800852 s : 2.800852 pz : 0.980481 p : 2.846118 px : 0.996112 py : 0.869525 dz2 : 0.034984 d : 0.124627 dxz : 0.041912 dyz : 0.010756 dx2y2 : 0.018697 dxy : 0.018279 66 H s : 0.836463 s : 0.836463 67 H s : 0.837692 s : 0.837692 68 H s : 0.836704 s : 0.836704 69 H s : 0.817006 s : 0.817006 SPIN 0 Fes : 0.009720 s : 0.009720 pz : 0.014597 p : 0.028629 px : 0.004088 py : 0.009945 dz2 : 0.720916 d : 4.025499 dxz : 0.776771 dyz : 0.873475 dx2y2 : 0.742490 dxy : 0.911846 f0 : 0.000292 f : 0.001673 f+1 : 0.000551 f-1 : 0.000296 f+2 : 0.000133 f-2 : 0.000005 f+3 : 0.000304 f-3 : 0.000093 g0 : 0.000007 g : 0.000014 g+1 : 0.000002 g-1 : 0.000002 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000001 g-3 : 0.000000 g+4 : 0.000001 g-4 : -0.000000 1 O s : 0.016110 s : 0.016110 pz : 0.098493 p : 0.344045 px : 0.169219 py : 0.076333 dz2 : 0.004487 d : 0.010618 dxz : 0.002022 dyz : 0.003765 dx2y2 : 0.000221 dxy : 0.000123 f0 : 0.000291 f : 0.000527 f+1 : 0.000137 f-1 : 0.000085 f+2 : 0.000003 f-2 : 0.000012 f+3 : 0.000000 f-3 : -0.000003 2 H s : 0.005583 s : 0.005583 pz : 0.003562 p : 0.010516 px : 0.005039 py : 0.001915 3 N s : 0.013544 s : 0.013544 pz : 0.010873 p : 0.091938 px : 0.077218 py : 0.003847 dz2 : 0.000149 d : 0.003026 dxz : 0.001495 dyz : -0.000034 dx2y2 : 0.001107 dxy : 0.000310 f0 : 0.000011 f : 0.000250 f+1 : 0.000070 f-1 : 0.000007 f+2 : 0.000107 f-2 : 0.000002 f+3 : 0.000048 f-3 : 0.000005 4 N s : 0.016452 s : 0.016452 pz : 0.006610 p : 0.070815 px : 0.012278 py : 0.051927 dz2 : 0.001290 d : 0.005733 dxz : 0.000470 dyz : 0.000559 dx2y2 : 0.001523 dxy : 0.001891 f0 : 0.000020 f : 0.000433 f+1 : -0.000003 f-1 : 0.000043 f+2 : 0.000031 f-2 : 0.000030 f+3 : 0.000144 f-3 : 0.000168 5 N s : 0.014090 s : 0.014090 pz : 0.003649 p : 0.064824 px : 0.048752 py : 0.012423 dz2 : 0.000069 d : 0.008472 dxz : 0.001666 dyz : 0.000206 dx2y2 : 0.003570 dxy : 0.002962 f0 : 0.000028 f : 0.000547 f+1 : 0.000198 f-1 : 0.000041 f+2 : 0.000045 f-2 : 0.000027 f+3 : 0.000112 f-3 : 0.000095 6 N s : 0.014783 s : 0.014783 pz : 0.005595 p : 0.066353 px : 0.011040 py : 0.049718 dz2 : 0.001285 d : 0.006160 dxz : 0.000496 dyz : 0.001334 dx2y2 : 0.001399 dxy : 0.001646 f0 : 0.000028 f : 0.000439 f+1 : 0.000003 f-1 : 0.000072 f+2 : 0.000033 f-2 : 0.000035 f+3 : 0.000124 f-3 : 0.000144 7 N s : 0.011439 s : 0.011439 pz : 0.052093 p : 0.060402 px : 0.005207 py : 0.003102 dz2 : 0.001084 d : 0.001928 dxz : 0.000473 dyz : 0.000534 dx2y2 : -0.000170 dxy : 0.000007 f0 : 0.000118 f : 0.000162 f+1 : 0.000010 f-1 : 0.000034 f+2 : 0.000000 f-2 : -0.000009 f+3 : 0.000007 f-3 : 0.000003 8 C s : -0.000220 s : -0.000220 pz : -0.000483 p : -0.000345 px : -0.000519 py : 0.000657 dz2 : 0.000010 d : 0.001711 dxz : 0.000117 dyz : 0.000129 dx2y2 : 0.000522 dxy : 0.000934 9 C s : 0.000105 s : 0.000105 pz : 0.000206 p : 0.000540 px : 0.000240 py : 0.000094 dz2 : 0.000007 d : -0.000019 dxz : -0.000023 dyz : 0.000019 dx2y2 : -0.000010 dxy : -0.000013 10 C s : 0.000004 s : 0.000004 pz : 0.000032 p : 0.000317 px : 0.000163 py : 0.000121 dz2 : 0.000070 d : 0.000110 dxz : 0.000017 dyz : 0.000003 dx2y2 : 0.000008 dxy : 0.000013 11 C s : -0.000022 s : -0.000022 pz : 0.000247 p : 0.000390 px : 0.000093 py : 0.000050 dz2 : -0.000003 d : -0.000016 dxz : -0.000002 dyz : 0.000008 dx2y2 : -0.000013 dxy : -0.000005 12 O s : 0.000017 s : 0.000017 pz : 0.000100 p : 0.000857 px : 0.000377 py : 0.000379 dz2 : -0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 13 C s : -0.000035 s : -0.000035 pz : 0.000020 p : -0.000073 px : -0.000012 py : -0.000082 dz2 : 0.000006 d : 0.000010 dxz : 0.000000 dyz : -0.000002 dx2y2 : 0.000007 dxy : -0.000002 14 C s : -0.000304 s : -0.000304 pz : -0.000261 p : -0.001461 px : -0.000517 py : -0.000684 dz2 : 0.000599 d : 0.001222 dxz : 0.000045 dyz : 0.000475 dx2y2 : 0.000036 dxy : 0.000067 15 C s : -0.000054 s : -0.000054 pz : -0.000001 p : -0.000099 px : -0.000008 py : -0.000090 dz2 : -0.000000 d : 0.000005 dxz : 0.000004 dyz : -0.000000 dx2y2 : -0.000002 dxy : 0.000004 16 C s : -0.000207 s : -0.000207 pz : 0.000276 p : -0.000632 px : -0.000242 py : -0.000666 dz2 : 0.000489 d : 0.001063 dxz : 0.000024 dyz : 0.000444 dx2y2 : 0.000032 dxy : 0.000073 17 O s : 0.000030 s : 0.000030 pz : 0.000026 p : 0.000187 px : 0.000124 py : 0.000037 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000001 dxy : 0.000001 18 C s : 0.000005 s : 0.000005 pz : 0.000001 p : 0.000004 px : 0.000003 py : -0.000001 dz2 : 0.000001 d : 0.000003 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000001 dxy : 0.000001 19 H s : 0.000008 s : 0.000008 20 H s : 0.000002 s : 0.000002 21 H s : 0.000001 s : 0.000001 22 O s : 0.000034 s : 0.000034 pz : 0.000201 p : 0.000309 px : 0.000050 py : 0.000057 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 23 O s : 0.000033 s : 0.000033 pz : 0.000134 p : 0.000202 px : 0.000055 py : 0.000013 dz2 : 0.000001 d : 0.000001 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000001 24 C s : 0.000001 s : 0.000001 pz : 0.000001 p : -0.000005 px : -0.000003 py : -0.000004 dz2 : 0.000001 d : 0.000004 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000001 25 H s : 0.000005 s : 0.000005 26 H s : 0.000005 s : 0.000005 27 H s : 0.000002 s : 0.000002 28 O s : 0.000018 s : 0.000018 pz : 0.000086 p : 0.000358 px : 0.000197 py : 0.000075 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : 0.000000 29 C s : 0.000021 s : 0.000021 pz : 0.000511 p : 0.002354 px : 0.002225 py : -0.000382 dz2 : 0.000140 d : 0.002026 dxz : 0.000262 dyz : 0.000204 dx2y2 : 0.000053 dxy : 0.001367 30 C s : -0.000335 s : -0.000335 pz : -0.000016 p : 0.000305 px : 0.000206 py : 0.000115 dz2 : 0.000050 d : 0.001041 dxz : 0.000837 dyz : 0.000032 dx2y2 : 0.000106 dxy : 0.000016 31 C s : -0.000036 s : -0.000036 pz : 0.001159 p : 0.002969 px : 0.002063 py : -0.000253 dz2 : 0.000131 d : 0.001884 dxz : 0.000237 dyz : 0.000240 dx2y2 : 0.000047 dxy : 0.001228 32 C s : -0.000252 s : -0.000252 pz : -0.000069 p : -0.000661 px : -0.000533 py : -0.000059 dz2 : 0.000141 d : 0.002418 dxz : 0.000352 dyz : 0.000305 dx2y2 : 0.001511 dxy : 0.000109 33 C s : 0.000723 s : 0.000723 pz : 0.000710 p : 0.003757 px : 0.000612 py : 0.002435 dz2 : 0.000004 d : 0.000129 dxz : -0.000021 dyz : 0.000117 dx2y2 : -0.000009 dxy : 0.000037 34 C s : 0.000096 s : 0.000096 pz : 0.001098 p : 0.001427 px : 0.000054 py : 0.000275 dz2 : -0.000002 d : 0.000038 dxz : 0.000012 dyz : -0.000000 dx2y2 : 0.000011 dxy : 0.000018 35 C s : 0.000429 s : 0.000429 pz : 0.000129 p : 0.001479 px : 0.000189 py : 0.001161 dz2 : 0.000009 d : 0.000297 dxz : 0.000015 dyz : 0.000015 dx2y2 : 0.000140 dxy : 0.000119 36 H s : 0.000934 s : 0.000934 37 H s : -0.000016 s : -0.000016 38 H s : 0.002768 s : 0.002768 39 C s : 0.000383 s : 0.000383 pz : -0.000160 p : 0.001104 px : -0.000003 py : 0.001267 dz2 : 0.000019 d : 0.000304 dxz : 0.000031 dyz : 0.000041 dx2y2 : 0.000111 dxy : 0.000103 40 C s : 0.000116 s : 0.000116 pz : 0.001669 p : 0.002524 px : 0.000507 py : 0.000349 dz2 : -0.000002 d : 0.000023 dxz : 0.000016 dyz : 0.000001 dx2y2 : 0.000001 dxy : 0.000007 41 C s : 0.000681 s : 0.000681 pz : 0.000552 p : 0.003371 px : 0.000696 py : 0.002124 dz2 : 0.000009 d : 0.000150 dxz : -0.000008 dyz : 0.000109 dx2y2 : 0.000009 dxy : 0.000030 42 C s : -0.000230 s : -0.000230 pz : 0.000264 p : 0.000194 px : -0.000391 py : 0.000321 dz2 : 0.000175 d : 0.002289 dxz : 0.000369 dyz : 0.000214 dx2y2 : 0.001429 dxy : 0.000102 43 H s : 0.002412 s : 0.002412 44 H s : -0.000057 s : -0.000057 45 H s : 0.000768 s : 0.000768 46 H s : 0.000872 s : 0.000872 47 H s : 0.000774 s : 0.000774 48 H s : 0.003459 s : 0.003459 49 H s : 0.000492 s : 0.000492 50 H s : 0.004053 s : 0.004053 51 H s : 0.000669 s : 0.000669 52 H s : 0.003335 s : 0.003335 53 C s : -0.000293 s : -0.000293 pz : -0.000660 p : -0.000443 px : -0.000583 py : 0.000800 dz2 : 0.000013 d : 0.001734 dxz : 0.000214 dyz : 0.000152 dx2y2 : 0.000400 dxy : 0.000955 54 H s : 0.004118 s : 0.004118 55 C s : -0.000695 s : -0.000695 pz : -0.001121 p : -0.001088 px : 0.000235 py : -0.000202 dz2 : 0.000607 d : 0.001256 dxz : 0.000216 dyz : 0.000012 dx2y2 : 0.000418 dxy : 0.000002 56 H s : 0.000401 s : 0.000401 57 H s : 0.003337 s : 0.003337 58 H s : 0.000502 s : 0.000502 59 C s : -0.000101 s : -0.000101 pz : 0.002481 p : 0.006528 px : 0.000243 py : 0.003804 dz2 : 0.000488 d : 0.001913 dxz : 0.000930 dyz : 0.000339 dx2y2 : 0.000163 dxy : -0.000006 60 H s : 0.002026 s : 0.002026 61 H s : 0.000237 s : 0.000237 62 C s : 0.000413 s : 0.000413 pz : -0.000143 p : 0.000027 px : 0.001113 py : -0.000943 dz2 : 0.000061 d : 0.000468 dxz : 0.000206 dyz : 0.000023 dx2y2 : 0.000079 dxy : 0.000099 63 C s : 0.000336 s : 0.000336 pz : 0.000255 p : 0.008541 px : 0.001020 py : 0.007266 dz2 : 0.000013 d : -0.000068 dxz : -0.000016 dyz : -0.000018 dx2y2 : -0.000024 dxy : -0.000022 64 C s : 0.000306 s : 0.000306 pz : -0.000104 p : 0.000817 px : 0.001373 py : -0.000451 dz2 : 0.000004 d : 0.000392 dxz : 0.000172 dyz : 0.000080 dx2y2 : 0.000035 dxy : 0.000101 65 C s : -0.000456 s : -0.000456 pz : 0.000949 p : 0.003948 px : -0.000025 py : 0.003024 dz2 : 0.001029 d : 0.001825 dxz : 0.000297 dyz : 0.000068 dx2y2 : 0.000241 dxy : 0.000190 66 H s : 0.000997 s : 0.000997 67 H s : -0.000309 s : -0.000309 68 H s : 0.000880 s : 0.000880 69 H s : 0.002178 s : 0.002178 ***************************** * 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 25.3024 26.0000 0.6976 7.1092 3.6490 3.4602 1 O 8.6176 8.0000 -0.6176 2.0527 1.9879 0.0648 2 H 0.6386 1.0000 0.3614 0.8877 0.8877 0.0000 3 N 7.8631 7.0000 -0.8631 3.2970 3.2862 0.0108 4 N 7.3598 7.0000 -0.3598 3.0878 3.0802 0.0076 5 N 7.4018 7.0000 -0.4018 3.1377 3.1313 0.0064 6 N 7.3801 7.0000 -0.3801 3.1021 3.0954 0.0067 7 N 7.9700 7.0000 -0.9700 3.5244 3.5193 0.0051 8 C 5.6926 6.0000 0.3074 3.6599 3.6599 0.0000 9 C 6.4305 6.0000 -0.4305 3.7816 3.7816 0.0000 10 C 5.7524 6.0000 0.2476 4.1340 4.1340 0.0000 11 C 6.4774 6.0000 -0.4774 3.7917 3.7917 0.0000 12 O 8.1649 8.0000 -0.1649 2.3523 2.3523 0.0000 13 C 5.6668 6.0000 0.3332 4.2415 4.2415 0.0000 14 C 5.7633 6.0000 0.2367 3.8900 3.8900 0.0000 15 C 5.6560 6.0000 0.3440 4.2317 4.2317 0.0000 16 C 5.6809 6.0000 0.3191 3.8391 3.8391 0.0000 17 O 8.2704 8.0000 -0.2704 2.2938 2.2938 0.0000 18 C 6.1378 6.0000 -0.1378 3.8073 3.8073 0.0000 19 H 0.8502 1.0000 0.1498 0.9593 0.9593 0.0000 20 H 0.8442 1.0000 0.1558 0.9541 0.9541 0.0000 21 H 0.8382 1.0000 0.1618 0.9502 0.9502 0.0000 22 O 8.2452 8.0000 -0.2452 2.2650 2.2650 0.0000 23 O 8.2869 8.0000 -0.2869 2.2665 2.2665 0.0000 24 C 6.1391 6.0000 -0.1391 3.8077 3.8077 0.0000 25 H 0.8427 1.0000 0.1573 0.9536 0.9536 0.0000 26 H 0.8387 1.0000 0.1613 0.9499 0.9499 0.0000 27 H 0.8490 1.0000 0.1510 0.9575 0.9575 0.0000 28 O 8.2299 8.0000 -0.2299 2.2815 2.2815 0.0000 29 C 5.8096 6.0000 0.1904 3.9642 3.9642 0.0000 30 C 5.7196 6.0000 0.2804 3.7483 3.7482 0.0000 31 C 5.8071 6.0000 0.1929 3.9747 3.9746 0.0000 32 C 5.9294 6.0000 0.0706 3.8568 3.8568 0.0000 33 C 6.0376 6.0000 -0.0376 3.6854 3.6854 0.0000 34 C 6.0128 6.0000 -0.0128 3.7289 3.7289 0.0000 35 C 6.1171 6.0000 -0.1171 3.7799 3.7799 0.0000 36 H 0.8802 1.0000 0.1198 0.9701 0.9701 0.0000 37 H 0.8630 1.0000 0.1370 0.9478 0.9478 0.0000 38 H 0.8490 1.0000 0.1510 0.9398 0.9398 0.0000 39 C 6.1050 6.0000 -0.1050 3.7732 3.7732 0.0000 40 C 6.0140 6.0000 -0.0140 3.7159 3.7159 0.0000 41 C 6.0413 6.0000 -0.0413 3.6897 3.6897 0.0000 42 C 5.9256 6.0000 0.0744 3.8570 3.8570 0.0000 43 H 0.8499 1.0000 0.1501 0.9423 0.9423 0.0000 44 H 0.8635 1.0000 0.1365 0.9477 0.9477 0.0000 45 H 0.8660 1.0000 0.1340 0.9516 0.9516 0.0000 46 H 0.8866 1.0000 0.1134 0.9809 0.9809 0.0000 47 H 0.8638 1.0000 0.1362 0.9508 0.9508 0.0000 48 H 0.8579 1.0000 0.1421 0.9686 0.9686 0.0000 49 H 0.8356 1.0000 0.1644 0.9597 0.9597 0.0000 50 H 0.8647 1.0000 0.1353 0.9873 0.9873 0.0000 51 H 0.8286 1.0000 0.1714 0.9555 0.9555 0.0000 52 H 0.8603 1.0000 0.1397 0.9762 0.9761 0.0000 53 C 5.6806 6.0000 0.3194 3.6427 3.6427 0.0000 54 H 0.8778 1.0000 0.1222 0.9944 0.9944 0.0000 55 C 5.9735 6.0000 0.0265 3.8186 3.8186 0.0000 56 H 0.8121 1.0000 0.1879 0.9446 0.9446 0.0000 57 H 0.8456 1.0000 0.1544 0.9497 0.9497 0.0000 58 H 0.8074 1.0000 0.1926 0.9427 0.9427 0.0000 59 C 5.8353 6.0000 0.1647 4.0604 4.0603 0.0000 60 H 0.8606 1.0000 0.1394 0.9715 0.9715 0.0000 61 H 0.8278 1.0000 0.1722 0.9559 0.9559 0.0000 62 C 6.1376 6.0000 -0.1376 3.7690 3.7690 0.0000 63 C 6.0064 6.0000 -0.0064 3.7244 3.7243 0.0001 64 C 6.0453 6.0000 -0.0453 3.6748 3.6748 0.0000 65 C 5.9578 6.0000 0.0422 3.8612 3.8612 0.0000 66 H 0.8838 1.0000 0.1162 0.9646 0.9646 0.0000 67 H 0.8640 1.0000 0.1360 0.9468 0.9468 0.0000 68 H 0.8694 1.0000 0.1306 0.9521 0.9521 0.0000 69 H 0.8365 1.0000 0.1635 0.9418 0.9418 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.1596 B( 0-Fe, 3-N ) : 0.3044 B( 0-Fe, 4-N ) : 0.3929 B( 0-Fe, 5-N ) : 0.4442 B( 0-Fe, 6-N ) : 0.3834 B( 0-Fe, 7-N ) : 0.2186 B( 1-O , 2-H ) : 0.8511 B( 3-N , 8-C ) : 0.9063 B( 3-N , 53-C ) : 0.9113 B( 3-N , 55-C ) : 1.0086 B( 4-N , 29-C ) : 1.3320 B( 4-N , 32-C ) : 1.3725 B( 5-N , 59-C ) : 1.3181 B( 5-N , 65-C ) : 1.3468 B( 6-N , 31-C ) : 1.3338 B( 6-N , 42-C ) : 1.3711 B( 7-N , 14-C ) : 1.0399 B( 7-N , 16-C ) : 1.0199 B( 7-N , 30-C ) : 0.9956 B( 8-C , 9-C ) : 0.9631 B( 8-C , 29-C ) : 0.9527 B( 8-C , 50-H ) : 0.8366 B( 9-C , 10-C ) : 0.9090 B( 9-C , 13-C ) : 0.8635 B( 9-C , 14-C ) : 1.0352 B( 10-C , 11-C ) : 0.9034 B( 10-C , 12-O ) : 2.2333 B( 11-C , 15-C ) : 0.8558 B( 11-C , 16-C ) : 1.0264 B( 11-C , 53-C ) : 0.9675 B( 13-C , 23-O ) : 1.2503 B( 13-C , 28-O ) : 2.0579 B( 14-C , 48-H ) : 0.8513 B( 14-C , 49-H ) : 0.8364 B( 15-C , 17-O ) : 1.2815 B( 15-C , 22-O ) : 2.0213 B( 16-C , 51-H ) : 0.8262 B( 16-C , 52-H ) : 0.8332 B( 17-O , 18-C ) : 0.8906 B( 18-C , 19-H ) : 0.9453 B( 18-C , 20-H ) : 0.9483 B( 18-C , 21-H ) : 0.9531 B( 23-O , 24-C ) : 0.8902 B( 24-C , 25-H ) : 0.9485 B( 24-C , 26-H ) : 0.9527 B( 24-C , 27-H ) : 0.9450 B( 29-C , 35-C ) : 1.3965 B( 30-C , 59-C ) : 1.0781 B( 30-C , 60-H ) : 0.8427 B( 30-C , 61-H ) : 0.8285 B( 31-C , 39-C ) : 1.4034 B( 31-C , 53-C ) : 0.9507 B( 32-C , 33-C ) : 1.3157 B( 32-C , 38-H ) : 0.9406 B( 33-C , 34-C ) : 1.3374 B( 33-C , 47-H ) : 0.9648 B( 34-C , 35-C ) : 1.3131 B( 34-C , 37-H ) : 0.9625 B( 35-C , 36-H ) : 0.9582 B( 39-C , 40-C ) : 1.3061 B( 39-C , 46-H ) : 0.9591 B( 40-C , 41-C ) : 1.3332 B( 40-C , 44-H ) : 0.9623 B( 41-C , 42-C ) : 1.3226 B( 41-C , 45-H ) : 0.9662 B( 42-C , 43-H ) : 0.9336 B( 53-C , 54-H ) : 0.8335 B( 55-C , 56-H ) : 0.8878 B( 55-C , 57-H ) : 0.8931 B( 55-C , 58-H ) : 0.8801 B( 59-C , 62-C ) : 1.3593 B( 62-C , 63-C ) : 1.3332 B( 62-C , 66-H ) : 0.9675 B( 63-C , 64-C ) : 1.3214 B( 63-C , 67-H ) : 0.9603 B( 64-C , 65-C ) : 1.3299 B( 64-C , 68-H ) : 0.9659 B( 65-C , 69-H ) : 0.9361 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 6 min 55 sec Total time .... 415.814 sec Sum of individual times .... 410.972 sec ( 98.8%) Fock matrix formation .... 389.199 sec ( 93.6%) Split-RI-J .... 47.533 sec ( 12.2% of F) Chain of spheres X .... 279.978 sec ( 71.9% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 22.206 sec ( 5.7% of F) Basis function eval. .... 2.401 sec ( 10.8% of XC) Density eval. .... 5.800 sec ( 26.1% of XC) XC-Functional eval. .... 0.257 sec ( 1.2% of XC) XC-Potential eval. .... 6.144 sec ( 27.7% of XC) Diagonalization .... 11.081 sec ( 2.7%) Density matrix formation .... 0.470 sec ( 0.1%) Population analysis .... 0.491 sec ( 0.1%) Initial guess .... 1.025 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 4.141 sec ( 1.0%) Grid generation .... 4.565 sec ( 1.1%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -3068.984910173657 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 025_Freq_OH.gbw Electron density file ... 025_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 1.467055, -0.104744 -2.845736) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -5.60612 0.59735 8.50634 Nuclear contribution : 2.59974 -0.46235 -5.34018 ----------------------------------------- Total Dipole Moment : -3.00638 0.13500 3.16616 ----------------------------------------- Magnitude (a.u.) : 4.36819 Magnitude (Debye) : 11.10306 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.003892 0.003399 0.002541 Rotational constants in MHz : 116.685969 101.912510 76.181765 Dipole components along the rotational axes: x,y,z [a.u.] : -3.192829 2.953110 0.407546 x,y,z [Debye]: -8.115527 7.506209 1.035900 ************************************************************ * 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 ... 70 Basis set dimensions ... 776 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 ( 0.4 sec) done ( 1.4 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 607.5 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 3.4 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 5): done ( 0.4 sec) IBatch 2 (of 5): done ( 19.4 sec) IBatch 3 (of 5): done ( 19.4 sec) IBatch 4 (of 5): done ( 18.5 sec) IBatch 5 (of 5): done ( 19.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 6.8 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 5): IBatch 2 (of 5): IBatch 3 (of 5): IBatch 4 (of 5): IBatch 5 (of 5): done ( 5.4 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 4.3 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 305.3 sec) Exchange-correlation integral derivatives ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 324.7 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 6.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 7): IBatch 2 (of 7): IBatch 3 (of 7): IBatch 4 (of 7): IBatch 5 (of 7): IBatch 6 (of 7): IBatch 7 (of 7): done ( 745.3 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 39.4 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.5 sec) Transforming and finalizing RHSs ... done ( 40.1 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 5) CP-SCF ITERATION 0: ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 025_Freq_OH.inp | 1> #Calculationg Frequencies for [FeIV(O)(BP2)]2++H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 3300 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 2 6 | 12> Fe 0.01034327174627 0.00567929510493 -0.08335801140561 newGTO "def2-TZVPP" end | 13> O 0.00511055823178 0.00510741783966 1.72612875619436 newGTO "def2-TZVP" end | 14> H 0.10678461473582 0.72706126230072 2.35355219021853 newGTO "def2-TZVP" end | 15> N 2.11213565507495 -0.01698656663411 -0.75017273758155 newGTO "def2-TZVP" end | 16> N 0.5664793585215 2.0828986065189 -0.10738515011351 newGTO "def2-TZVP" end | 17> N -2.04913499512847 -0.29039638307121 -0.3292216468803 newGTO "def2-TZVP" end | 18> N 0.53808589299237 -2.08132752253687 -0.16389982346401 newGTO "def2-TZVP" end | 19> N -0.28357091523452 0.21906931317538 -2.40764284012049 newGTO "def2-TZVP" end | 20> C 2.3992900112228 1.26160304158521 -1.43056842743889 | 21> C 1.89390843635418 1.32445165911926 -2.89451976433249 | 22> C 2.32528594148917 0.06901124327272 -3.62225061208091 | 23> C 1.7243082665585 -1.16609280926322 -2.97106269232847 | 24> O 2.99978598800144 0.05371171946562 -4.61637415494141 | 25> C 2.48073747680552 2.53639358406154 -3.62021186062007 | 26> C 0.371970064377 1.37689525904193 -3.02568898911746 | 27> C 2.23363735607768 -2.3752419362803 -3.76280225480707 | 28> C 0.19776028217577 -1.02069946145032 -3.04122643837301 | 29> O 1.37613130258202 -2.7735809331131 -4.6766294861745 | 30> C 1.78375594556048 -3.84684504486815 -5.51968740550718 | 31> H 2.08348911745016 -4.71544540503266 -4.91268836956387 | 32> H 2.62977626048406 -3.52770548925777 -6.14903346393396 | 33> H 0.91195165083143 -4.08975600452345 -6.14121820100762 | 34> O 3.31893363810034 -2.86360781372973 -3.57548150481307 | 35> O 3.76475617602902 2.6789180432467 -3.36377194805594 | 36> C 4.4509014579714 3.73271115158204 -4.03098369326094 | 37> H 4.45810681339737 3.54651367711669 -5.11689047091824 | 38> H 5.47336563533518 3.72383385264718 -3.63187931996536 | 39> H 3.96241794376196 4.69784133106345 -3.82393507102101 | 40> O 1.83598842836684 3.24676843181605 -4.34701897723814 | 41> C 1.76857735929179 2.3665803315986 -0.62415507799229 | 42> C -1.73043497809569 0.35638206720405 -2.62990100642377 | 43> C 1.69638732065673 -2.37951091600257 -0.7658072313799 | 44> C -0.10711497197985 3.01083571197114 0.57231005899308 | 45> C 0.39957325735978 4.28735018089958 0.76782389672946 | 46> C 1.65533575578334 4.58844245960152 0.25383455596739 | 47> C 2.35172895938762 3.61441341785615 -0.4556757993378 | 48> H 3.34374842469339 3.81546344773404 -0.86358103687894 | 49> H 2.0989892610245 5.57516488587332 0.41068032057668 | 50> H -1.07861411450138 2.7170096134897 0.97669462880633 | 51> C 2.2624276153261 -3.64246676973096 -0.66903208664312 | 52> C 1.60120825337334 -4.61509694654811 0.07456326828808 | 53> C 0.39849139662491 -4.29589112705584 0.69288528767072 | 54> C -0.09785670828627 -3.00879744857889 0.55149326529561 | 55> H -1.02954729022541 -2.70978849200778 1.03353318150886 | 56> H 2.03399451261583 -5.6134577170283 0.18007341448693 | 57> H -0.15020938425453 -5.02626897911883 1.29088914734129 | 58> H 3.21305467496885 -3.85415171885953 -1.15965605692499 | 59> H -0.18147649362089 5.02281773870381 1.32791851878241 | 60> H 0.1141917502436 1.42584271761198 -4.09788271547801 | 61> H -0.01184350703729 2.29369875319239 -2.56203784285022 | 62> H 3.48876986814214 1.4089666645341 -1.46841804627037 | 63> H -0.29586011249496 -1.88310476990255 -2.57303321583778 | 64> H -0.09307667357129 -1.01658707272676 -4.10443385109927 | 65> C 2.31480235854553 -1.24771474119641 -1.53976467007929 | 66> H 3.39139052866896 -1.43744760834386 -1.665258155223 | 67> C 2.95827028208991 -0.08716618951613 0.45917007649902 | 68> H 2.79062189549091 0.80463075767369 1.07608405587066 | 69> H 4.02130306987264 -0.13922284137914 0.16555859960189 | 70> H 2.69670343762259 -0.9710724971736 1.05422804829752 | 71> C -2.56718964796921 -0.2637294850123 -1.56287364015758 | 72> H -2.01263681563228 -0.02786905885886 -3.62390104106453 | 73> H -1.96903674594642 1.43247609629617 -2.63106400269396 | 74> C -3.87146567549484 -0.67593083280161 -1.80674487896832 | 75> C -4.65855202498271 -1.08996095412139 -0.74036482630231 | 76> C -4.12206373878687 -1.07528219742611 0.54404324636919 | 77> C -2.80779503459168 -0.67570975091945 0.706840700837 | 78> H -4.26366699452428 -0.65978185580315 -2.82604630949799 | 79> H -5.68617448995094 -1.42095430532227 -0.91164593115531 | 80> H -4.70802098105029 -1.37938553524434 1.41332498782557 | 81> H -2.32674642489494 -0.65302609300223 1.68618847598694 | 82> * | 83> | 84> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.010343 0.005679 -0.083358 O 0.005111 0.005107 1.726129 H 0.106785 0.727061 2.353552 N 2.112136 -0.016987 -0.750173 N 0.566479 2.082899 -0.107385 N -2.049135 -0.290396 -0.329222 N 0.538086 -2.081328 -0.163900 N -0.283571 0.219069 -2.407643 C 2.399290 1.261603 -1.430568 C 1.893908 1.324452 -2.894520 C 2.325286 0.069011 -3.622251 C 1.724308 -1.166093 -2.971063 O 2.999786 0.053712 -4.616374 C 2.480737 2.536394 -3.620212 C 0.371970 1.376895 -3.025689 C 2.233637 -2.375242 -3.762802 C 0.197760 -1.020699 -3.041226 O 1.376131 -2.773581 -4.676629 C 1.783756 -3.846845 -5.519687 H 2.083489 -4.715445 -4.912688 H 2.629776 -3.527705 -6.149033 H 0.911952 -4.089756 -6.141218 O 3.318934 -2.863608 -3.575482 O 3.764756 2.678918 -3.363772 C 4.450901 3.732711 -4.030984 H 4.458107 3.546514 -5.116890 H 5.473366 3.723834 -3.631879 H 3.962418 4.697841 -3.823935 O 1.835988 3.246768 -4.347019 C 1.768577 2.366580 -0.624155 C -1.730435 0.356382 -2.629901 C 1.696387 -2.379511 -0.765807 C -0.107115 3.010836 0.572310 C 0.399573 4.287350 0.767824 C 1.655336 4.588442 0.253835 C 2.351729 3.614413 -0.455676 H 3.343748 3.815463 -0.863581 H 2.098989 5.575165 0.410680 H -1.078614 2.717010 0.976695 C 2.262428 -3.642467 -0.669032 C 1.601208 -4.615097 0.074563 C 0.398491 -4.295891 0.692885 C -0.097857 -3.008797 0.551493 H -1.029547 -2.709788 1.033533 H 2.033995 -5.613458 0.180073 H -0.150209 -5.026269 1.290889 H 3.213055 -3.854152 -1.159656 H -0.181476 5.022818 1.327919 H 0.114192 1.425843 -4.097883 H -0.011844 2.293699 -2.562038 H 3.488770 1.408967 -1.468418 H -0.295860 -1.883105 -2.573033 H -0.093077 -1.016587 -4.104434 C 2.314802 -1.247715 -1.539765 H 3.391391 -1.437448 -1.665258 C 2.958270 -0.087166 0.459170 H 2.790622 0.804631 1.076084 H 4.021303 -0.139223 0.165559 H 2.696703 -0.971072 1.054228 C -2.567190 -0.263729 -1.562874 H -2.012637 -0.027869 -3.623901 H -1.969037 1.432476 -2.631064 C -3.871466 -0.675931 -1.806745 C -4.658552 -1.089961 -0.740365 C -4.122064 -1.075282 0.544043 C -2.807795 -0.675710 0.706841 H -4.263667 -0.659782 -2.826046 H -5.686174 -1.420954 -0.911646 H -4.708021 -1.379386 1.413325 H -2.326746 -0.653026 1.686188 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.019546 0.010732 -0.157524 1 O 8.0000 0 15.999 0.009658 0.009652 3.261911 2 H 1.0000 0 1.008 0.201794 1.373947 4.447569 3 N 7.0000 0 14.007 3.991358 -0.032100 -1.417621 4 N 7.0000 0 14.007 1.070491 3.936108 -0.202929 5 N 7.0000 0 14.007 -3.872304 -0.548770 -0.622139 6 N 7.0000 0 14.007 1.016835 -3.933139 -0.309726 7 N 7.0000 0 14.007 -0.535871 0.413981 -4.549786 8 C 6.0000 0 12.011 4.534001 2.384084 -2.703383 9 C 6.0000 0 12.011 3.578968 2.502851 -5.469850 10 C 6.0000 0 12.011 4.394154 0.130412 -6.845062 11 C 6.0000 0 12.011 3.258470 -2.203596 -5.614495 12 O 8.0000 0 15.999 5.668774 0.101500 -8.723683 13 C 6.0000 0 12.011 4.687914 4.793089 -6.841209 14 C 6.0000 0 12.011 0.702922 2.601955 -5.717724 15 C 6.0000 0 12.011 4.220963 -4.488557 -7.110666 16 C 6.0000 0 12.011 0.373713 -1.928842 -5.747085 17 O 8.0000 0 15.999 2.600511 -5.241308 -8.837549 18 C 6.0000 0 12.011 3.370810 -7.269484 -10.430698 19 H 1.0000 0 1.008 3.937224 -8.910900 -9.283636 20 H 1.0000 0 1.008 4.969557 -6.666397 -11.619989 21 H 1.0000 0 1.008 1.723339 -7.728519 -11.605221 22 O 8.0000 0 15.999 6.271876 -5.411435 -6.756681 23 O 8.0000 0 15.999 7.114358 5.062421 -6.356608 24 C 6.0000 0 12.011 8.410985 7.053802 -7.617455 25 H 1.0000 0 1.008 8.424601 6.701940 -9.669522 26 H 1.0000 0 1.008 10.343162 7.037026 -6.863257 27 H 1.0000 0 1.008 7.487885 8.877634 -7.226190 28 O 8.0000 0 15.999 3.469515 6.135503 -8.214675 29 C 6.0000 0 12.011 3.342127 4.472189 -1.179482 30 C 6.0000 0 12.011 -3.270048 0.673465 -4.969793 31 C 6.0000 0 12.011 3.205707 -4.496624 -1.447166 32 C 6.0000 0 12.011 -0.202418 5.689655 1.081509 33 C 6.0000 0 12.011 0.755084 8.101918 1.450977 34 C 6.0000 0 12.011 3.128131 8.670900 0.479678 35 C 6.0000 0 12.011 4.444124 6.830251 -0.861102 36 H 1.0000 0 1.008 6.318769 7.210181 -1.631932 37 H 1.0000 0 1.008 3.966515 10.535535 0.776073 38 H 1.0000 0 1.008 -2.038285 5.134404 1.845685 39 C 6.0000 0 12.011 4.275369 -6.883265 -1.264287 40 C 6.0000 0 12.011 3.025845 -8.721269 0.140904 41 C 6.0000 0 12.011 0.753040 -8.118058 1.309363 42 C 6.0000 0 12.011 -0.184922 -5.685803 1.042171 43 H 1.0000 0 1.008 -1.945562 -5.120758 1.953095 44 H 1.0000 0 1.008 3.843693 -10.607898 0.340289 45 H 1.0000 0 1.008 -0.283855 -9.498272 2.439427 46 H 1.0000 0 1.008 6.071793 -7.283291 -2.191432 47 H 1.0000 0 1.008 -0.342941 9.491750 2.509402 48 H 1.0000 0 1.008 0.215791 2.694452 -7.743876 49 H 1.0000 0 1.008 -0.022381 4.334462 -4.841550 50 H 1.0000 0 1.008 6.592820 2.662561 -2.774908 51 H 1.0000 0 1.008 -0.559095 -3.558552 -4.862328 52 H 1.0000 0 1.008 -0.175889 -1.921071 -7.756256 53 C 6.0000 0 12.011 4.374343 -2.357839 -2.909734 54 H 1.0000 0 1.008 6.408799 -2.716382 -3.146882 55 C 6.0000 0 12.011 5.590321 -0.164720 0.867706 56 H 1.0000 0 1.008 5.273511 1.520532 2.033504 57 H 1.0000 0 1.008 7.599162 -0.263093 0.312860 58 H 1.0000 0 1.008 5.096031 -1.835061 1.992202 59 C 6.0000 0 12.011 -4.851285 -0.498377 -2.953403 60 H 1.0000 0 1.008 -3.803332 -0.052665 -6.848181 61 H 1.0000 0 1.008 -3.720940 2.706988 -4.971990 62 C 6.0000 0 12.011 -7.316010 -1.277324 -3.414253 63 C 6.0000 0 12.011 -8.803388 -2.059728 -1.399087 64 C 6.0000 0 12.011 -7.789572 -2.031989 1.028093 65 C 6.0000 0 12.011 -5.305964 -1.276906 1.335735 66 H 1.0000 0 1.008 -8.057163 -1.246807 -5.340454 67 H 1.0000 0 1.008 -10.745313 -2.685214 -1.722761 68 H 1.0000 0 1.008 -8.896870 -2.606661 2.670797 69 H 1.0000 0 1.008 -4.396914 -1.234040 3.186434 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.809494423991 0.00000000 0.00000000 H 2 1 0 0.961881038830 130.67309523 0.00000000 N 1 2 3 2.205150072660 107.76667501 82.46897915 N 1 2 3 2.150512664022 90.70050496 6.83129578 N 1 2 3 2.095127792328 96.57261941 253.66450604 N 1 2 3 2.154204427312 92.16574007 157.66004972 N 1 2 3 2.352492468450 170.99425811 297.11868296 C 4 1 2 1.476545734232 108.40930148 246.15568056 C 9 4 1 1.550004516682 114.01157566 280.24091538 C 10 9 4 1.513872311802 109.11627717 311.72572578 C 11 10 9 1.520099303726 110.80737091 61.23899813 O 11 10 9 1.201443301468 124.63115474 238.01358818 C 10 9 4 1.529640667204 110.80086269 192.14892581 C 8 1 2 1.467063713395 115.59396794 88.43945476 C 12 11 10 1.532419416345 106.76092710 180.80149330 C 8 1 2 1.473137641944 107.92512702 211.64674810 O 16 12 11 1.314941366361 112.41657628 263.75558325 C 18 16 12 1.424359631025 116.93445624 176.63558748 H 19 18 16 1.101251283607 110.24101905 55.12153764 H 19 18 16 1.101670046101 109.85333149 294.32331229 H 19 18 16 1.097883870172 105.93477821 174.94141969 O 16 12 11 1.204764837388 122.61066749 81.76011446 O 14 10 9 1.317109968901 111.55327242 43.77297196 C 24 14 10 1.423533201596 117.30584856 176.94819802 H 25 24 14 1.101778084011 109.87679829 295.50206282 H 25 24 14 1.097632042723 105.81809716 176.14492356 H 25 24 14 1.101345331389 110.29241420 56.49494268 O 14 10 9 1.203570664544 123.27192713 222.72948613 C 5 1 2 1.338867462806 116.17803191 115.28231141 C 8 1 2 1.470261575811 106.30659533 329.13789959 C 7 1 2 1.338980231808 116.39007187 240.91344672 C 5 1 2 1.332959928520 122.41455593 307.82873959 C 33 5 1 1.387244683494 121.86188102 167.04344210 C 34 33 5 1.389885266904 118.50411416 358.96178033 C 30 5 1 1.387637729088 121.39867291 193.09768442 H 36 30 5 1.091288420571 120.15279246 178.41393936 H 35 34 33 1.093183503853 120.60716502 181.63426729 H 33 5 1 1.092552625905 116.79896201 347.45764679 C 32 7 1 1.387380456939 121.62145976 168.03544255 C 40 32 7 1.391457709509 118.66655026 0.00000000 C 41 40 32 1.389511537325 119.24486441 0.13240262 C 7 1 2 1.332820590807 122.49350613 48.48542442 H 43 7 1 1.090786953262 117.00026407 11.95034700 H 41 40 32 1.093233993788 120.11887296 180.99462444 H 42 41 40 1.091848418922 121.67061212 180.40001248 H 40 32 7 1.090510983176 120.06495608 180.74128286 H 34 33 5 1.091896207224 119.85014871 179.84846926 H 15 8 1 1.103831916455 109.86785990 184.05204045 H 15 8 1 1.096728722120 108.98139041 300.95336680 H 9 4 1 1.100052266780 108.93309105 161.38303975 H 17 8 1 1.098457511108 109.30439862 53.19737157 H 17 8 1 1.102276303404 108.99568471 170.05004654 C 4 1 2 1.476218497453 107.52745946 119.20623495 H 54 4 1 1.100358697761 109.82066280 194.95889880 C 4 1 2 1.477626146381 107.38510484 2.46050369 H 56 4 1 1.097265070295 109.51516388 298.10959216 H 56 4 1 1.104063540866 109.62952335 177.86473103 H 56 4 1 1.097178911865 110.22018931 57.11502383 C 6 1 2 1.338278366895 119.07003862 175.08432550 H 31 8 1 1.102416833079 110.83395234 208.09131013 H 31 8 1 1.102229792570 107.71998858 91.95484079 C 60 6 1 1.389431210322 121.28300841 168.89213670 C 63 60 6 1.388557625608 119.06237482 1.67252540 C 64 63 60 1.392027027132 119.14359193 0.28295874 C 6 1 2 1.340692595369 120.40913355 346.31524715 H 63 60 6 1.092271976381 119.76670109 181.03374114 H 64 63 60 1.093115614163 120.18721384 180.19258758 H 65 64 63 1.091547285216 121.66696668 179.18129143 H 66 6 1 1.091349796316 115.98098585 10.09734794 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.419448902200 0.00000000 0.00000000 H 2 1 0 1.817691736800 130.67309523 0.00000000 N 1 2 3 4.167129721524 107.76667501 82.46897915 N 1 2 3 4.063879982531 90.70050496 6.83129578 N 1 2 3 3.959217743067 96.57261941 253.66450604 N 1 2 3 4.070856404101 92.16574007 157.66004972 N 1 2 3 4.445566497483 170.99425811 297.11868296 C 4 1 2 2.790267061907 108.40930148 246.15568056 C 9 4 1 2.929084042870 114.01157566 280.24091538 C 10 9 4 2.860804071033 109.11627717 311.72572578 C 11 10 9 2.872571380406 110.80737091 61.23899813 O 11 10 9 2.270398805209 124.63115474 238.01358818 C 10 9 4 2.890601944324 110.80086269 192.14892581 C 8 1 2 2.772348639331 115.59396794 88.43945476 C 12 11 10 2.895853019195 106.76092710 180.80149330 C 8 1 2 2.783826700844 107.92512702 211.64674810 O 16 12 11 2.484879064587 112.41657628 263.75558325 C 18 16 12 2.691649618851 116.93445624 176.63558748 H 19 18 16 2.081063330646 110.24101905 55.12153764 H 19 18 16 2.081854677075 109.85333149 294.32331229 H 19 18 16 2.074699841475 105.93477821 174.94141969 O 16 12 11 2.276675598442 122.61066749 81.76011446 O 14 10 9 2.488977129480 111.55327242 43.77297196 C 24 14 10 2.690087893561 117.30584856 176.94819802 H 25 24 14 2.082058839137 109.87679829 295.50206282 H 25 24 14 2.074223956563 105.81809716 176.14492356 H 25 24 14 2.081241055197 110.29241420 56.49494268 O 14 10 9 2.274418938810 123.27192713 222.72948613 C 5 1 2 2.530092834321 116.17803191 115.28231141 C 8 1 2 2.778391723510 106.30659533 329.13789959 C 7 1 2 2.530305936851 116.39007187 240.91344672 C 5 1 2 2.518929212395 122.41455593 307.82873959 C 33 5 1 2.621512532541 121.86188102 167.04344210 C 34 33 5 2.626502512021 118.50411416 358.96178033 C 30 5 1 2.622255281073 121.39867291 193.09768442 H 36 30 5 2.062236247999 120.15279246 178.41393936 H 35 34 33 2.065817436403 120.60716502 181.63426729 H 33 5 1 2.064625249857 116.79896201 347.45764679 C 32 7 1 2.621769107168 121.62145976 168.03544255 C 40 32 7 2.629473997905 118.66655026 0.00000000 C 41 40 32 2.625796265467 119.24486441 0.13240262 C 7 1 2 2.518665902276 122.49350613 48.48542442 H 43 7 1 2.061288612120 117.00026407 11.95034700 H 41 40 32 2.065912848552 120.11887296 180.99462444 H 42 41 40 2.063294491518 121.67061212 180.40001248 H 40 32 7 2.060767104236 120.06495608 180.74128286 H 34 33 5 2.063384798320 119.85014871 179.84846926 H 15 8 1 2.085940019982 109.86785990 184.05204045 H 15 8 1 2.072516928012 108.98139041 300.95336680 H 9 4 1 2.078797517213 108.93309105 161.38303975 H 17 8 1 2.075783865743 109.30439862 53.19737157 H 17 8 1 2.083000337344 108.99568471 170.05004654 C 4 1 2 2.789648674015 107.52745946 119.20623495 H 54 4 1 2.079376587847 109.82066280 194.95889880 C 4 1 2 2.792308744982 107.38510484 2.46050369 H 56 4 1 2.073530479176 109.51516388 298.10959216 H 56 4 1 2.086377726685 109.62952335 177.86473103 H 56 4 1 2.073367663339 110.22018931 57.11502383 C 6 1 2 2.528979604383 119.07003862 175.08432550 H 31 8 1 2.083265899944 110.83395234 208.09131013 H 31 8 1 2.082912444607 107.71998858 91.95484079 C 60 6 1 2.625644469431 121.28300841 168.89213670 C 63 60 6 2.623993633567 119.06237482 1.67252540 C 64 63 60 2.630549852297 119.14359193 0.28295874 C 6 1 2 2.533541835024 120.40913355 346.31524715 H 63 60 6 2.064094899116 119.76670109 181.03374114 H 64 63 60 2.065689143481 120.18721384 180.19258758 H 65 64 63 2.062725431284 121.66696668 179.18129143 H 66 6 1 2.062352231348 115.98098585 10.09734794 --------------------- BASIS SET INFORMATION --------------------- There are 7 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 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 12O basis set group => 6 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 17O basis set group => 6 Atom 18C basis set group => 5 Atom 19H basis set group => 7 Atom 20H basis set group => 7 Atom 21H basis set group => 7 Atom 22O basis set group => 6 Atom 23O basis set group => 6 Atom 24C basis set group => 5 Atom 25H basis set group => 7 Atom 26H basis set group => 7 Atom 27H basis set group => 7 Atom 28O basis set group => 6 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31C basis set group => 5 Atom 32C basis set group => 5 Atom 33C basis set group => 5 Atom 34C basis set group => 5 Atom 35C basis set group => 5 Atom 36H basis set group => 7 Atom 37H basis set group => 7 Atom 38H basis set group => 7 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43H basis set group => 7 Atom 44H basis set group => 7 Atom 45H basis set group => 7 Atom 46H basis set group => 7 Atom 47H basis set group => 7 Atom 48H basis set group => 7 Atom 49H basis set group => 7 Atom 50H basis set group => 7 Atom 51H basis set group => 7 Atom 52H basis set group => 7 Atom 53C basis set group => 5 Atom 54H basis set group => 7 Atom 55C basis set group => 5 Atom 56H basis set group => 7 Atom 57H basis set group => 7 Atom 58H basis set group => 7 Atom 59C basis set group => 5 Atom 60H basis set group => 7 Atom 61H basis set group => 7 Atom 62C basis set group => 5 Atom 63C basis set group => 5 Atom 64C basis set group => 5 Atom 65C basis set group => 5 Atom 66H basis set group => 7 Atom 67H basis set group => 7 Atom 68H basis set group => 7 Atom 69H basis set group => 7 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 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 12O basis set group => 2 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 17O basis set group => 2 Atom 18C basis set group => 5 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22O basis set group => 2 Atom 23O basis set group => 2 Atom 24C basis set group => 5 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28O basis set group => 2 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31C basis set group => 5 Atom 32C basis set group => 5 Atom 33C basis set group => 5 Atom 34C basis set group => 5 Atom 35C basis set group => 5 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53C basis set group => 5 Atom 54H basis set group => 3 Atom 55C basis set group => 5 Atom 56H basis set group => 3 Atom 57H basis set group => 3 Atom 58H basis set group => 3 Atom 59C basis set group => 5 Atom 60H basis set group => 3 Atom 61H basis set group => 3 Atom 62C basis set group => 5 Atom 63C basis set group => 5 Atom 64C basis set group => 5 Atom 65C basis set group => 5 Atom 66H basis set group => 3 Atom 67H basis set group => 3 Atom 68H basis set group => 3 Atom 69H basis set group => 3 Checking for AutoStart: The File: 025_Freq_OH.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 677 # of primitive gaussian functions ... 1303 # of contracted shells ... 344 # of contracted basis functions ... 776 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1211 # of primitive gaussian functions ... 3317 # of contracted shells ... 758 # of contracted aux-basis functions ... 2330 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.00 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.010 sec) 43297 of 59340 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.008 sec) Storage of shell pair data ... done ( 0.006 sec) Shell pair data done in ( 0.024 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 2.321 sec ( 0.039 min) One electron matrix time ... 0.613 sec ( 0.010 min) = 26.4% Schwartz matrix evaluation time ... 0.605 sec ( 0.010 min) = 26.1% Two index repulsion integral time ... 0.180 sec ( 0.003 min) = 7.8% Cholesky decomposition of V ... 0.864 sec ( 0.014 min) = 37.2% 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 .... 2330 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 025_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 6 Number of Electrons NEL .... 305 Basis Dimension Dim .... 776 Nuclear Repulsion ENuc .... 6006.8475332046 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.408e-04 Time for diagonalization ... 0.139 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.097 sec Total time needed ... 0.239 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 025_Freq_OH.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.5 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) ... 91906 ( 0.0 sec) # of grid points (after weights+screening) ... 78926 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 78926 Total number of batches ... 1270 Average number of points per batch ... 62 Average number of grid points per atom ... 1128 Average number of shells per batch ... 192.89 (56.07%) Average number of basis functions per batch ... 438.54 (56.51%) Average number of large shells per batch ... 125.80 (65.22%) Average number of large basis fcns per batch ... 286.67 (65.37%) Maximum spatial batch extension ... 12.35, 11.01, 18.97 au Average spatial batch extension ... 0.13, 0.13, 0.14 au Time for grid setup = 0.442 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) ... 33216 ( 0.1 sec) # of grid points (after weights+screening) ... 28996 ( 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 ... 28996 Total number of batches ... 490 Average number of points per batch ... 59 Average number of grid points per atom ... 414 Average number of shells per batch ... 202.09 (58.75%) Average number of basis functions per batch ... 463.78 (59.77%) Average number of large shells per batch ... 132.94 (65.78%) Average number of large basis fcns per batch ... 304.81 (65.72%) Maximum spatial batch extension ... 10.90, 14.36, 16.90 au Average spatial batch extension ... 0.18, 0.18, 0.19 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 41988 ( 0.0 sec) # of grid points (after weights+screening) ... 36555 ( 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 ... 36555 Total number of batches ... 603 Average number of points per batch ... 60 Average number of grid points per atom ... 522 Average number of shells per batch ... 203.85 (59.26%) Average number of basis functions per batch ... 467.08 (60.19%) Average number of large shells per batch ... 133.44 (65.46%) Average number of large basis fcns per batch ... 306.00 (65.51%) Maximum spatial batch extension ... 10.90, 14.36, 16.81 au Average spatial batch extension ... 0.17, 0.17, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 79634 ( 0.0 sec) # of grid points (after weights+screening) ... 68643 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 68643 Total number of batches ... 1108 Average number of points per batch ... 61 Average number of grid points per atom ... 981 Average number of shells per batch ... 195.32 (56.78%) Average number of basis functions per batch ... 445.01 (57.35%) Average number of large shells per batch ... 127.37 (65.21%) Average number of large basis fcns per batch ... 290.66 (65.32%) Maximum spatial batch extension ... 14.32, 11.44, 17.99 au Average spatial batch extension ... 0.14, 0.14, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.683 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.3s) GEPOL surface points ... 2208 GEPOL Volume ... 4068.7648 GEPOL Surface-area ... 1701.3735 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.3s) Overall time for CPCM initialization ... 0.6s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -3068.98355433 -3068.9835543272 0.000005 0.000005 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** 1 -3068.98355433 -0.0000000004 0.000004 0.000004 0.000007 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 2 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 353728 ( 0.0 sec) # of grid points (after weights+screening) ... 294878 ( 0.6 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.0 sec Reduced shell lists constructed in 1.6 sec Total number of grid points ... 294878 Total number of batches ... 4644 Average number of points per batch ... 63 Average number of grid points per atom ... 4213 Average number of shells per batch ... 180.89 (52.58%) Average number of basis functions per batch ... 407.41 (52.50%) Average number of large shells per batch ... 115.64 (63.93%) Average number of large basis fcns per batch ... 261.95 (64.30%) Maximum spatial batch extension ... 12.17, 11.04, 17.02 au Average spatial batch extension ... 0.10, 0.09, 0.10 au Final grid set up in 2.3 sec Final integration ... done ( 2.4 sec) Change in XC energy ... -0.001628846 Integrated number of electrons ... 305.000536801 Previous integrated no of electrons ... 304.986245658 Old exchange energy = -33.899921155 Eh New exchange energy = -33.899648245 Eh Exchange energy change after final integration = 0.000272910 Eh Total energy after final integration = -3068.984910060 Eh Final COS-X integration done in = 24.622 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -3068.98491006 Eh -83511.32504 eV Components: Nuclear Repulsion : 6006.84753320 Eh 163454.63125 eV Electronic Energy : -9075.83244326 Eh -246965.95629 eV One Electron Energy: -16107.63759001 Eh -438311.10213 eV Two Electron Energy: 7031.80514675 Eh 191345.14584 eV CPCM Dielectric : -0.22595058 Eh -6.14843 eV Virial components: Potential Energy : -6123.70510059 Eh -166634.48732 eV Kinetic Energy : 3054.72019053 Eh 83123.16228 eV Virial Ratio : 2.00466973 DFT components: N(Alpha) : 155.000268527087 electrons N(Beta) : 150.000268274307 electrons N(Total) : 305.000536801394 electrons E(X) : -254.211999701783 Eh E(C) : -12.711597616012 Eh E(XC) : -266.923597317795 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02962548 Charge-correction : 0.00491016 Eh 0.13361 eV Free-energy (cav+disp) : 0.00724062 Eh 0.19703 eV Corrected G(solv) : -3068.97275929 Eh -83510.99440 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.0362e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.8866e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6364e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 4.7869e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.5991e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (025_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (025_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (025_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.759413 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.009413 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.498109 -6952.4570 1 1.0000 -29.999311 -816.3228 2 1.0000 -25.900708 -704.7941 3 1.0000 -25.897745 -704.7135 4 1.0000 -25.895435 -704.6506 5 1.0000 -19.028393 -517.7889 6 1.0000 -19.027947 -517.7768 7 1.0000 -18.995656 -516.8981 8 1.0000 -18.970031 -516.2008 9 1.0000 -18.968595 -516.1617 10 1.0000 -18.952861 -515.7336 11 1.0000 -14.254616 -387.8878 12 1.0000 -14.243925 -387.5969 13 1.0000 -14.232157 -387.2767 14 1.0000 -14.231244 -387.2518 15 1.0000 -14.230835 -387.2407 16 1.0000 -10.206429 -277.7311 17 1.0000 -10.206247 -277.7261 18 1.0000 -10.189107 -277.2597 19 1.0000 -10.143337 -276.0142 20 1.0000 -10.141960 -275.9767 21 1.0000 -10.138732 -275.8889 22 1.0000 -10.137253 -275.8487 23 1.0000 -10.134413 -275.7714 24 1.0000 -10.129778 -275.6453 25 1.0000 -10.128233 -275.6032 26 1.0000 -10.122700 -275.4527 27 1.0000 -10.121524 -275.4207 28 1.0000 -10.118693 -275.3436 29 1.0000 -10.117615 -275.3143 30 1.0000 -10.116412 -275.2816 31 1.0000 -10.111601 -275.1507 32 1.0000 -10.101044 -274.8634 33 1.0000 -10.100873 -274.8587 34 1.0000 -10.095989 -274.7258 35 1.0000 -10.094724 -274.6914 36 1.0000 -10.093447 -274.6567 37 1.0000 -10.092171 -274.6219 38 1.0000 -10.090801 -274.5846 39 1.0000 -10.088394 -274.5192 40 1.0000 -10.086515 -274.4680 41 1.0000 -10.085230 -274.4331 42 1.0000 -10.084865 -274.4231 43 1.0000 -10.082064 -274.3469 44 1.0000 -3.593854 -97.7937 45 1.0000 -2.390432 -65.0470 46 1.0000 -2.384358 -64.8817 47 1.0000 -2.380757 -64.7837 48 1.0000 -1.106276 -30.1033 49 1.0000 -1.105063 -30.0703 50 1.0000 -1.061467 -28.8840 51 1.0000 -1.012690 -27.5567 52 1.0000 -1.012296 -27.5460 53 1.0000 -1.002623 -27.2828 54 1.0000 -0.983175 -26.7536 55 1.0000 -0.981432 -26.7061 56 1.0000 -0.968021 -26.3412 57 1.0000 -0.959109 -26.0987 58 1.0000 -0.956120 -26.0173 59 1.0000 -0.848697 -23.0942 60 1.0000 -0.846902 -23.0454 61 1.0000 -0.812587 -22.1116 62 1.0000 -0.811471 -22.0812 63 1.0000 -0.809131 -22.0176 64 1.0000 -0.793117 -21.5818 65 1.0000 -0.789377 -21.4800 66 1.0000 -0.782715 -21.2988 67 1.0000 -0.736146 -20.0316 68 1.0000 -0.731189 -19.8967 69 1.0000 -0.724442 -19.7131 70 1.0000 -0.718152 -19.5419 71 1.0000 -0.695973 -18.9384 72 1.0000 -0.673942 -18.3389 73 1.0000 -0.666778 -18.1440 74 1.0000 -0.657096 -17.8805 75 1.0000 -0.651410 -17.7258 76 1.0000 -0.650168 -17.6920 77 1.0000 -0.637710 -17.3530 78 1.0000 -0.624485 -16.9931 79 1.0000 -0.621064 -16.9000 80 1.0000 -0.611520 -16.6403 81 1.0000 -0.582867 -15.8606 82 1.0000 -0.568474 -15.4690 83 1.0000 -0.561947 -15.2913 84 1.0000 -0.553671 -15.0661 85 1.0000 -0.552633 -15.0379 86 1.0000 -0.547750 -14.9050 87 1.0000 -0.539598 -14.6832 88 1.0000 -0.536829 -14.6078 89 1.0000 -0.525864 -14.3095 90 1.0000 -0.522461 -14.2169 91 1.0000 -0.517521 -14.0825 92 1.0000 -0.515239 -14.0204 93 1.0000 -0.507544 -13.8110 94 1.0000 -0.504979 -13.7412 95 1.0000 -0.498097 -13.5539 96 1.0000 -0.495713 -13.4890 97 1.0000 -0.490581 -13.3494 98 1.0000 -0.488231 -13.2854 99 1.0000 -0.482825 -13.1383 100 1.0000 -0.481975 -13.1152 101 1.0000 -0.477484 -12.9930 102 1.0000 -0.471708 -12.8358 103 1.0000 -0.469819 -12.7844 104 1.0000 -0.464506 -12.6398 105 1.0000 -0.463999 -12.6261 106 1.0000 -0.462984 -12.5984 107 1.0000 -0.461691 -12.5633 108 1.0000 -0.455396 -12.3920 109 1.0000 -0.454988 -12.3809 110 1.0000 -0.453012 -12.3271 111 1.0000 -0.449579 -12.2337 112 1.0000 -0.442948 -12.0532 113 1.0000 -0.439120 -11.9491 114 1.0000 -0.436853 -11.8874 115 1.0000 -0.434284 -11.8175 116 1.0000 -0.430886 -11.7250 117 1.0000 -0.428283 -11.6542 118 1.0000 -0.426083 -11.5943 119 1.0000 -0.419859 -11.4249 120 1.0000 -0.416668 -11.3381 121 1.0000 -0.412891 -11.2353 122 1.0000 -0.410087 -11.1590 123 1.0000 -0.404891 -11.0177 124 1.0000 -0.399332 -10.8664 125 1.0000 -0.398764 -10.8509 126 1.0000 -0.395362 -10.7583 127 1.0000 -0.392397 -10.6777 128 1.0000 -0.392220 -10.6728 129 1.0000 -0.387717 -10.5503 130 1.0000 -0.382914 -10.4196 131 1.0000 -0.381940 -10.3931 132 1.0000 -0.378129 -10.2894 133 1.0000 -0.377554 -10.2738 134 1.0000 -0.370676 -10.0866 135 1.0000 -0.357841 -9.7374 136 1.0000 -0.357461 -9.7270 137 1.0000 -0.354480 -9.6459 138 1.0000 -0.335568 -9.1313 139 1.0000 -0.331840 -9.0298 140 1.0000 -0.325156 -8.8479 141 1.0000 -0.321662 -8.7529 142 1.0000 -0.319136 -8.6841 143 1.0000 -0.317745 -8.6463 144 1.0000 -0.317576 -8.6417 145 1.0000 -0.310333 -8.4446 146 1.0000 -0.300384 -8.1739 147 1.0000 -0.299573 -8.1518 148 1.0000 -0.298499 -8.1226 149 1.0000 -0.294938 -8.0257 150 1.0000 -0.290997 -7.9184 151 1.0000 -0.286259 -7.7895 152 1.0000 -0.276351 -7.5199 153 1.0000 -0.269548 -7.3348 154 1.0000 -0.254580 -6.9275 155 0.0000 -0.100360 -2.7309 156 0.0000 -0.090390 -2.4596 157 0.0000 -0.088945 -2.4203 158 0.0000 -0.085777 -2.3341 159 0.0000 -0.069027 -1.8783 160 0.0000 -0.066229 -1.8022 161 0.0000 -0.064272 -1.7489 162 0.0000 -0.051131 -1.3913 163 0.0000 -0.031641 -0.8610 164 0.0000 0.009586 0.2609 165 0.0000 0.029146 0.7931 166 0.0000 0.040000 1.0884 167 0.0000 0.042844 1.1658 168 0.0000 0.051211 1.3935 169 0.0000 0.054570 1.4849 170 0.0000 0.055836 1.5194 171 0.0000 0.056848 1.5469 172 0.0000 0.061705 1.6791 173 0.0000 0.066060 1.7976 174 0.0000 0.071238 1.9385 175 0.0000 0.072431 1.9709 176 0.0000 0.075900 2.0653 177 0.0000 0.080106 2.1798 178 0.0000 0.083820 2.2809 179 0.0000 0.084570 2.3013 180 0.0000 0.086802 2.3620 181 0.0000 0.088807 2.4166 182 0.0000 0.089175 2.4266 183 0.0000 0.095725 2.6048 184 0.0000 0.099186 2.6990 185 0.0000 0.100957 2.7472 186 0.0000 0.103711 2.8221 187 0.0000 0.105542 2.8720 188 0.0000 0.107751 2.9320 189 0.0000 0.111134 3.0241 190 0.0000 0.113112 3.0779 191 0.0000 0.114660 3.1201 192 0.0000 0.118222 3.2170 193 0.0000 0.122020 3.3203 194 0.0000 0.123929 3.3723 195 0.0000 0.125403 3.4124 196 0.0000 0.129786 3.5317 197 0.0000 0.131859 3.5881 198 0.0000 0.134454 3.6587 199 0.0000 0.137660 3.7459 200 0.0000 0.140317 3.8182 201 0.0000 0.145556 3.9608 202 0.0000 0.148272 4.0347 203 0.0000 0.152159 4.1405 204 0.0000 0.157851 4.2954 205 0.0000 0.159616 4.3434 206 0.0000 0.161450 4.3933 207 0.0000 0.167857 4.5676 208 0.0000 0.177836 4.8392 209 0.0000 0.180106 4.9009 210 0.0000 0.182433 4.9642 211 0.0000 0.189986 5.1698 212 0.0000 0.193363 5.2617 213 0.0000 0.204975 5.5777 214 0.0000 0.207920 5.6578 215 0.0000 0.210257 5.7214 216 0.0000 0.214167 5.8278 217 0.0000 0.218531 5.9465 218 0.0000 0.221924 6.0388 219 0.0000 0.228766 6.2250 220 0.0000 0.235734 6.4146 221 0.0000 0.244801 6.6614 222 0.0000 0.247957 6.7473 223 0.0000 0.250897 6.8273 224 0.0000 0.252459 6.8698 225 0.0000 0.259438 7.0597 226 0.0000 0.260166 7.0795 227 0.0000 0.265228 7.2172 228 0.0000 0.268267 7.2999 229 0.0000 0.271424 7.3858 230 0.0000 0.273965 7.4550 231 0.0000 0.278159 7.5691 232 0.0000 0.282158 7.6779 233 0.0000 0.285923 7.7804 234 0.0000 0.289177 7.8689 235 0.0000 0.297331 8.0908 236 0.0000 0.310048 8.4368 237 0.0000 0.310980 8.4622 238 0.0000 0.325958 8.8698 239 0.0000 0.329046 8.9538 240 0.0000 0.333074 9.0634 241 0.0000 0.339896 9.2490 242 0.0000 0.346614 9.4318 243 0.0000 0.349215 9.5026 244 0.0000 0.354658 9.6507 245 0.0000 0.361371 9.8334 246 0.0000 0.366782 9.9806 247 0.0000 0.374231 10.1833 248 0.0000 0.377121 10.2620 249 0.0000 0.386823 10.5260 250 0.0000 0.389329 10.5942 251 0.0000 0.397108 10.8059 252 0.0000 0.401460 10.9243 253 0.0000 0.403753 10.9867 254 0.0000 0.408181 11.1072 255 0.0000 0.409205 11.1350 256 0.0000 0.410038 11.1577 257 0.0000 0.418492 11.3878 258 0.0000 0.419969 11.4279 259 0.0000 0.421895 11.4803 260 0.0000 0.423378 11.5207 261 0.0000 0.425019 11.5654 262 0.0000 0.430654 11.7187 263 0.0000 0.430740 11.7210 264 0.0000 0.434158 11.8140 265 0.0000 0.435926 11.8621 266 0.0000 0.437260 11.8984 267 0.0000 0.439917 11.9707 268 0.0000 0.441898 12.0247 269 0.0000 0.445346 12.1185 270 0.0000 0.448228 12.1969 271 0.0000 0.454131 12.3575 272 0.0000 0.458351 12.4724 273 0.0000 0.464611 12.6427 274 0.0000 0.466485 12.6937 275 0.0000 0.468970 12.7613 276 0.0000 0.476643 12.9701 277 0.0000 0.479571 13.0498 278 0.0000 0.488475 13.2921 279 0.0000 0.489652 13.3241 280 0.0000 0.497726 13.5438 281 0.0000 0.501386 13.6434 282 0.0000 0.507906 13.8208 283 0.0000 0.510674 13.8961 284 0.0000 0.513442 13.9715 285 0.0000 0.517614 14.0850 286 0.0000 0.522184 14.2093 287 0.0000 0.527836 14.3632 288 0.0000 0.534797 14.5526 289 0.0000 0.536261 14.5924 290 0.0000 0.540929 14.7194 291 0.0000 0.544936 14.8285 292 0.0000 0.546909 14.8821 293 0.0000 0.553188 15.0530 294 0.0000 0.556973 15.1560 295 0.0000 0.560571 15.2539 296 0.0000 0.562468 15.3055 297 0.0000 0.567686 15.4475 298 0.0000 0.570945 15.5362 299 0.0000 0.573532 15.6066 300 0.0000 0.578572 15.7437 301 0.0000 0.580993 15.8096 302 0.0000 0.584735 15.9115 303 0.0000 0.589155 16.0317 304 0.0000 0.590248 16.0615 305 0.0000 0.592138 16.1129 306 0.0000 0.599035 16.3006 307 0.0000 0.600741 16.3470 308 0.0000 0.609454 16.5841 309 0.0000 0.609931 16.5971 310 0.0000 0.612918 16.6783 311 0.0000 0.618913 16.8415 312 0.0000 0.621822 16.9206 313 0.0000 0.627608 17.0781 314 0.0000 0.629125 17.1194 315 0.0000 0.632785 17.2189 316 0.0000 0.632978 17.2242 317 0.0000 0.634063 17.2537 318 0.0000 0.638765 17.3817 319 0.0000 0.641596 17.4587 320 0.0000 0.642772 17.4907 321 0.0000 0.644791 17.5456 322 0.0000 0.645690 17.5701 323 0.0000 0.647989 17.6327 324 0.0000 0.650989 17.7143 325 0.0000 0.654476 17.8092 326 0.0000 0.654647 17.8138 327 0.0000 0.656993 17.8777 328 0.0000 0.659026 17.9330 329 0.0000 0.662805 18.0359 330 0.0000 0.663486 18.0544 331 0.0000 0.667135 18.1537 332 0.0000 0.669182 18.2094 333 0.0000 0.671022 18.2594 334 0.0000 0.674565 18.3558 335 0.0000 0.674929 18.3658 336 0.0000 0.677702 18.4412 337 0.0000 0.680731 18.5236 338 0.0000 0.687295 18.7023 339 0.0000 0.691261 18.8102 340 0.0000 0.692250 18.8371 341 0.0000 0.699677 19.0392 342 0.0000 0.702872 19.1261 343 0.0000 0.706455 19.2236 344 0.0000 0.707506 19.2522 345 0.0000 0.709706 19.3121 346 0.0000 0.714237 19.4354 347 0.0000 0.716323 19.4921 348 0.0000 0.719724 19.5847 349 0.0000 0.722866 19.6702 350 0.0000 0.725615 19.7450 351 0.0000 0.729219 19.8431 352 0.0000 0.733497 19.9595 353 0.0000 0.736504 20.0413 354 0.0000 0.743695 20.2370 355 0.0000 0.751666 20.4539 356 0.0000 0.751885 20.4598 357 0.0000 0.757612 20.6157 358 0.0000 0.760391 20.6913 359 0.0000 0.769121 20.9288 360 0.0000 0.771925 21.0051 361 0.0000 0.774773 21.0827 362 0.0000 0.781903 21.2767 363 0.0000 0.791455 21.5366 364 0.0000 0.794098 21.6085 365 0.0000 0.798799 21.7364 366 0.0000 0.800729 21.7890 367 0.0000 0.806909 21.9571 368 0.0000 0.814696 22.1690 369 0.0000 0.818519 22.2730 370 0.0000 0.825634 22.4666 371 0.0000 0.835795 22.7431 372 0.0000 0.839891 22.8546 373 0.0000 0.844486 22.9796 374 0.0000 0.848504 23.0890 375 0.0000 0.856755 23.3135 376 0.0000 0.864292 23.5186 377 0.0000 0.872753 23.7488 378 0.0000 0.881089 23.9756 379 0.0000 0.889995 24.2180 380 0.0000 0.896058 24.3830 381 0.0000 0.898160 24.4402 382 0.0000 0.906630 24.6706 383 0.0000 0.908908 24.7326 384 0.0000 0.913177 24.8488 385 0.0000 0.930593 25.3227 386 0.0000 0.934207 25.4211 387 0.0000 0.941128 25.6094 388 0.0000 0.950959 25.8769 389 0.0000 0.958468 26.0812 390 0.0000 0.968285 26.3484 391 0.0000 0.971869 26.4459 392 0.0000 0.973697 26.4956 393 0.0000 0.986878 26.8543 394 0.0000 0.992100 26.9964 395 0.0000 1.011723 27.5304 396 0.0000 1.019237 27.7348 397 0.0000 1.026310 27.9273 398 0.0000 1.035468 28.1765 399 0.0000 1.040298 28.3080 400 0.0000 1.047338 28.4995 401 0.0000 1.059281 28.8245 402 0.0000 1.061784 28.8926 403 0.0000 1.068223 29.0678 404 0.0000 1.069531 29.1034 405 0.0000 1.088985 29.6328 406 0.0000 1.095237 29.8029 407 0.0000 1.098913 29.9029 408 0.0000 1.105455 30.0810 409 0.0000 1.109620 30.1943 410 0.0000 1.118160 30.4267 411 0.0000 1.121864 30.5275 412 0.0000 1.134553 30.8728 413 0.0000 1.136414 30.9234 414 0.0000 1.151458 31.3328 415 0.0000 1.154245 31.4086 416 0.0000 1.164473 31.6869 417 0.0000 1.170448 31.8495 418 0.0000 1.186368 32.2827 419 0.0000 1.187055 32.3014 420 0.0000 1.198416 32.6106 421 0.0000 1.206938 32.8425 422 0.0000 1.210508 32.9396 423 0.0000 1.216222 33.0951 424 0.0000 1.224921 33.3318 425 0.0000 1.233044 33.5528 426 0.0000 1.238875 33.7115 427 0.0000 1.248483 33.9729 428 0.0000 1.261736 34.3336 429 0.0000 1.264225 34.4013 430 0.0000 1.276816 34.7439 431 0.0000 1.282634 34.9023 432 0.0000 1.292536 35.1717 433 0.0000 1.293982 35.2110 434 0.0000 1.303938 35.4820 435 0.0000 1.310017 35.6474 436 0.0000 1.315389 35.7936 437 0.0000 1.323599 36.0170 438 0.0000 1.331762 36.2391 439 0.0000 1.334330 36.3090 440 0.0000 1.343491 36.5583 441 0.0000 1.357437 36.9377 442 0.0000 1.362319 37.0706 443 0.0000 1.370393 37.2903 444 0.0000 1.373251 37.3681 445 0.0000 1.388295 37.7774 446 0.0000 1.396819 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0.435886 11.8611 265 0.0000 0.437157 11.8957 266 0.0000 0.440920 11.9980 267 0.0000 0.442102 12.0302 268 0.0000 0.443331 12.0637 269 0.0000 0.447564 12.1788 270 0.0000 0.448885 12.2148 271 0.0000 0.456022 12.4090 272 0.0000 0.460353 12.5268 273 0.0000 0.466797 12.7022 274 0.0000 0.467986 12.7345 275 0.0000 0.474012 12.8985 276 0.0000 0.478481 13.0201 277 0.0000 0.481948 13.1145 278 0.0000 0.491191 13.3660 279 0.0000 0.493934 13.4406 280 0.0000 0.499446 13.5906 281 0.0000 0.503658 13.7052 282 0.0000 0.509009 13.8509 283 0.0000 0.512328 13.9412 284 0.0000 0.516777 14.0622 285 0.0000 0.519158 14.1270 286 0.0000 0.523550 14.2465 287 0.0000 0.529344 14.4042 288 0.0000 0.536547 14.6002 289 0.0000 0.539110 14.6699 290 0.0000 0.542086 14.7509 291 0.0000 0.546101 14.8602 292 0.0000 0.547900 14.9091 293 0.0000 0.554617 15.0919 294 0.0000 0.558994 15.2110 295 0.0000 0.563058 15.3216 296 0.0000 0.564040 15.3483 297 0.0000 0.570642 15.5280 298 0.0000 0.573175 15.5969 299 0.0000 0.575714 15.6660 300 0.0000 0.580555 15.7977 301 0.0000 0.582481 15.8501 302 0.0000 0.585845 15.9417 303 0.0000 0.590252 16.0616 304 0.0000 0.591397 16.0927 305 0.0000 0.592913 16.1340 306 0.0000 0.600642 16.3443 307 0.0000 0.602933 16.4066 308 0.0000 0.610988 16.6258 309 0.0000 0.611818 16.6484 310 0.0000 0.614135 16.7115 311 0.0000 0.619916 16.8688 312 0.0000 0.622776 16.9466 313 0.0000 0.629102 17.1187 314 0.0000 0.630867 17.1668 315 0.0000 0.633256 17.2318 316 0.0000 0.634588 17.2680 317 0.0000 0.635119 17.2825 318 0.0000 0.639244 17.3947 319 0.0000 0.642721 17.4893 320 0.0000 0.643209 17.5026 321 0.0000 0.645943 17.5770 322 0.0000 0.646439 17.5905 323 0.0000 0.648490 17.6463 324 0.0000 0.652236 17.7482 325 0.0000 0.655034 17.8244 326 0.0000 0.655771 17.8444 327 0.0000 0.657987 17.9047 328 0.0000 0.660071 17.9615 329 0.0000 0.664157 18.0726 330 0.0000 0.664604 18.0848 331 0.0000 0.668550 18.1922 332 0.0000 0.670750 18.2520 333 0.0000 0.672054 18.2875 334 0.0000 0.675608 18.3842 335 0.0000 0.676385 18.4054 336 0.0000 0.678637 18.4667 337 0.0000 0.682378 18.5684 338 0.0000 0.688636 18.7387 339 0.0000 0.693014 18.8579 340 0.0000 0.693186 18.8625 341 0.0000 0.702027 19.1031 342 0.0000 0.704273 19.1643 343 0.0000 0.707624 19.2554 344 0.0000 0.709191 19.2981 345 0.0000 0.712079 19.3767 346 0.0000 0.716754 19.5039 347 0.0000 0.717988 19.5375 348 0.0000 0.721561 19.6347 349 0.0000 0.724281 19.7087 350 0.0000 0.727910 19.8074 351 0.0000 0.730357 19.8740 352 0.0000 0.734496 19.9867 353 0.0000 0.738573 20.0976 354 0.0000 0.747337 20.3361 355 0.0000 0.752120 20.4662 356 0.0000 0.754049 20.5187 357 0.0000 0.758705 20.6454 358 0.0000 0.763186 20.7674 359 0.0000 0.771135 20.9837 360 0.0000 0.773347 21.0438 361 0.0000 0.776556 21.1312 362 0.0000 0.783169 21.3111 363 0.0000 0.792767 21.5723 364 0.0000 0.798174 21.7194 365 0.0000 0.800061 21.7708 366 0.0000 0.806070 21.9343 367 0.0000 0.809493 22.0274 368 0.0000 0.816184 22.2095 369 0.0000 0.820272 22.3207 370 0.0000 0.827857 22.5271 371 0.0000 0.838391 22.8138 372 0.0000 0.841729 22.9046 373 0.0000 0.849161 23.1068 374 0.0000 0.852747 23.2044 375 0.0000 0.859037 23.3756 376 0.0000 0.865839 23.5607 377 0.0000 0.876313 23.8457 378 0.0000 0.886202 24.1148 379 0.0000 0.892977 24.2991 380 0.0000 0.900595 24.5064 381 0.0000 0.901789 24.5389 382 0.0000 0.909113 24.7382 383 0.0000 0.911764 24.8104 384 0.0000 0.920418 25.0459 385 0.0000 0.933609 25.4048 386 0.0000 0.940037 25.5797 387 0.0000 0.946508 25.7558 388 0.0000 0.952878 25.9291 389 0.0000 0.961943 26.1758 390 0.0000 0.970151 26.3991 391 0.0000 0.978497 26.6263 392 0.0000 0.979743 26.6602 393 0.0000 0.992647 27.0113 394 0.0000 0.995978 27.1019 395 0.0000 1.017640 27.6914 396 0.0000 1.023481 27.8503 397 0.0000 1.032545 28.0970 398 0.0000 1.040665 28.3179 399 0.0000 1.043986 28.4083 400 0.0000 1.051379 28.6095 401 0.0000 1.063376 28.9359 402 0.0000 1.067524 29.0488 403 0.0000 1.071670 29.1616 404 0.0000 1.073987 29.2247 405 0.0000 1.093313 29.7506 406 0.0000 1.096695 29.8426 407 0.0000 1.101654 29.9775 408 0.0000 1.106508 30.1096 409 0.0000 1.114237 30.3199 410 0.0000 1.120915 30.5017 411 0.0000 1.124519 30.5997 412 0.0000 1.137482 30.9525 413 0.0000 1.139656 31.0116 414 0.0000 1.155839 31.4520 415 0.0000 1.158420 31.5222 416 0.0000 1.170742 31.8575 417 0.0000 1.172831 31.9144 418 0.0000 1.188255 32.3341 419 0.0000 1.193967 32.4895 420 0.0000 1.202174 32.7128 421 0.0000 1.210035 32.9267 422 0.0000 1.213508 33.0212 423 0.0000 1.220387 33.2084 424 0.0000 1.227697 33.4073 425 0.0000 1.235436 33.6179 426 0.0000 1.242851 33.8197 427 0.0000 1.253481 34.1090 428 0.0000 1.264017 34.3956 429 0.0000 1.267771 34.4978 430 0.0000 1.279743 34.8236 431 0.0000 1.286033 34.9947 432 0.0000 1.295316 35.2473 433 0.0000 1.296527 35.2803 434 0.0000 1.305735 35.5309 435 0.0000 1.314127 35.7592 436 0.0000 1.317711 35.8567 437 0.0000 1.327395 36.1203 438 0.0000 1.334016 36.3004 439 0.0000 1.336924 36.3796 440 0.0000 1.346928 36.6518 441 0.0000 1.362191 37.0671 442 0.0000 1.365296 37.1516 443 0.0000 1.373669 37.3794 444 0.0000 1.375059 37.4173 445 0.0000 1.390600 37.8401 446 0.0000 1.400285 38.1037 447 0.0000 1.406565 38.2746 448 0.0000 1.413677 38.4681 449 0.0000 1.419527 38.6273 450 0.0000 1.426811 38.8255 451 0.0000 1.430962 38.9385 452 0.0000 1.440976 39.2109 453 0.0000 1.446101 39.3504 454 0.0000 1.454150 39.5694 455 0.0000 1.462553 39.7981 456 0.0000 1.465169 39.8693 457 0.0000 1.483658 40.3724 458 0.0000 1.490014 40.5453 459 0.0000 1.501924 40.8694 460 0.0000 1.508211 41.0405 461 0.0000 1.514021 41.1986 462 0.0000 1.524586 41.4861 463 0.0000 1.528382 41.5894 464 0.0000 1.531921 41.6857 465 0.0000 1.534995 41.7693 466 0.0000 1.543175 41.9919 467 0.0000 1.550166 42.1822 468 0.0000 1.555352 42.3233 469 0.0000 1.572125 42.7797 470 0.0000 1.577728 42.9322 471 0.0000 1.588222 43.2177 472 0.0000 1.590376 43.2763 473 0.0000 1.600412 43.5494 474 0.0000 1.609411 43.7943 475 0.0000 1.618808 44.0500 476 0.0000 1.624312 44.1998 477 0.0000 1.633376 44.4464 478 0.0000 1.636852 44.5410 479 0.0000 1.641947 44.6796 480 0.0000 1.651926 44.9512 481 0.0000 1.663402 45.2635 482 0.0000 1.666635 45.3514 483 0.0000 1.672691 45.5162 484 0.0000 1.674579 45.5676 485 0.0000 1.689060 45.9617 486 0.0000 1.694321 46.1048 487 0.0000 1.701690 46.3053 488 0.0000 1.716259 46.7018 489 0.0000 1.731918 47.1279 490 0.0000 1.737968 47.2925 491 0.0000 1.749881 47.6167 492 0.0000 1.752793 47.6959 493 0.0000 1.756295 47.7912 494 0.0000 1.759984 47.8916 495 0.0000 1.768133 48.1133 496 0.0000 1.777201 48.3601 497 0.0000 1.782899 48.5152 498 0.0000 1.790064 48.7101 499 0.0000 1.794539 48.8319 500 0.0000 1.806165 49.1482 501 0.0000 1.814247 49.3682 502 0.0000 1.819092 49.5000 503 0.0000 1.830531 49.8113 504 0.0000 1.837834 50.0100 505 0.0000 1.840203 50.0745 506 0.0000 1.854142 50.4538 507 0.0000 1.856065 50.5061 508 0.0000 1.857514 50.5455 509 0.0000 1.862618 50.6844 510 0.0000 1.871828 50.9350 511 0.0000 1.878657 51.1209 512 0.0000 1.883023 51.2396 513 0.0000 1.889832 51.4249 514 0.0000 1.892276 51.4915 515 0.0000 1.900282 51.7093 516 0.0000 1.907635 51.9094 517 0.0000 1.915644 52.1273 518 0.0000 1.920698 52.2648 519 0.0000 1.924709 52.3740 520 0.0000 1.932765 52.5932 521 0.0000 1.946211 52.9591 522 0.0000 1.951740 53.1095 523 0.0000 1.955927 53.2235 524 0.0000 1.959574 53.3227 525 0.0000 1.967033 53.5257 526 0.0000 1.972445 53.6729 527 0.0000 1.973290 53.6959 528 0.0000 1.980633 53.8958 529 0.0000 1.984154 53.9916 530 0.0000 1.994420 54.2709 531 0.0000 2.002205 54.4828 532 0.0000 2.007008 54.6135 533 0.0000 2.020168 54.9716 534 0.0000 2.025712 55.1224 535 0.0000 2.028028 55.1854 536 0.0000 2.037133 55.4332 537 0.0000 2.041433 55.5502 538 0.0000 2.048540 55.7436 539 0.0000 2.051125 55.8139 540 0.0000 2.054749 55.9126 541 0.0000 2.056177 55.9514 542 0.0000 2.060514 56.0694 543 0.0000 2.065309 56.1999 544 0.0000 2.078406 56.5563 545 0.0000 2.091003 56.8991 546 0.0000 2.092414 56.9375 547 0.0000 2.100860 57.1673 548 0.0000 2.102579 57.2141 549 0.0000 2.111052 57.4446 550 0.0000 2.112336 57.4796 551 0.0000 2.122593 57.7587 552 0.0000 2.125015 57.8246 553 0.0000 2.136822 58.1459 554 0.0000 2.145492 58.3818 555 0.0000 2.153323 58.5949 556 0.0000 2.155595 58.6567 557 0.0000 2.163051 58.8596 558 0.0000 2.172314 59.1117 559 0.0000 2.177862 59.2626 560 0.0000 2.183877 59.4263 561 0.0000 2.191068 59.6220 562 0.0000 2.201976 59.9188 563 0.0000 2.211633 60.1816 564 0.0000 2.216874 60.3242 565 0.0000 2.219863 60.4055 566 0.0000 2.228212 60.6327 567 0.0000 2.238107 60.9020 568 0.0000 2.244977 61.0889 569 0.0000 2.250773 61.2466 570 0.0000 2.258666 61.4614 571 0.0000 2.261851 61.5481 572 0.0000 2.275249 61.9127 573 0.0000 2.280062 62.0436 574 0.0000 2.286407 62.2163 575 0.0000 2.296791 62.4989 576 0.0000 2.317860 63.0722 577 0.0000 2.332876 63.4808 578 0.0000 2.340055 63.6761 579 0.0000 2.345634 63.8279 580 0.0000 2.354522 64.0698 581 0.0000 2.366267 64.3894 582 0.0000 2.370666 64.5091 583 0.0000 2.385227 64.9053 584 0.0000 2.391672 65.0807 585 0.0000 2.394713 65.1634 586 0.0000 2.409835 65.5749 587 0.0000 2.417542 65.7847 588 0.0000 2.422292 65.9139 589 0.0000 2.424840 65.9832 590 0.0000 2.433372 66.2154 591 0.0000 2.449762 66.6614 592 0.0000 2.451669 66.7133 593 0.0000 2.453605 66.7660 594 0.0000 2.471317 67.2479 595 0.0000 2.488254 67.7088 596 0.0000 2.500332 68.0375 597 0.0000 2.508558 68.2613 598 0.0000 2.516837 68.4866 599 0.0000 2.522476 68.6401 600 0.0000 2.532078 68.9014 601 0.0000 2.536534 69.0226 602 0.0000 2.543435 69.2104 603 0.0000 2.549744 69.3821 604 0.0000 2.559999 69.6611 605 0.0000 2.561476 69.7013 606 0.0000 2.565298 69.8053 607 0.0000 2.572861 70.0111 608 0.0000 2.579596 70.1944 609 0.0000 2.583598 70.3033 610 0.0000 2.602636 70.8213 611 0.0000 2.608151 70.9714 612 0.0000 2.612573 71.0917 613 0.0000 2.629301 71.5469 614 0.0000 2.633288 71.6554 615 0.0000 2.646720 72.0209 616 0.0000 2.649176 72.0877 617 0.0000 2.651313 72.1459 618 0.0000 2.660352 72.3919 619 0.0000 2.666444 72.5576 620 0.0000 2.677194 72.8501 621 0.0000 2.682711 73.0003 622 0.0000 2.691361 73.2357 623 0.0000 2.715339 73.8881 624 0.0000 2.718664 73.9786 625 0.0000 2.726353 74.1878 626 0.0000 2.734402 74.4069 627 0.0000 2.741872 74.6101 628 0.0000 2.744284 74.6758 629 0.0000 2.749268 74.8114 630 0.0000 2.768689 75.3399 631 0.0000 2.783344 75.7387 632 0.0000 2.793652 76.0191 633 0.0000 2.798735 76.1575 634 0.0000 2.822262 76.7977 635 0.0000 2.826278 76.9069 636 0.0000 2.841940 77.3331 637 0.0000 2.851087 77.5820 638 0.0000 2.856920 77.7407 639 0.0000 2.874280 78.2131 640 0.0000 2.878239 78.3209 641 0.0000 2.883140 78.4542 642 0.0000 2.889494 78.6271 643 0.0000 2.907797 79.1252 644 0.0000 2.908969 79.1571 645 0.0000 2.918677 79.4212 646 0.0000 2.957554 80.4791 647 0.0000 2.993508 81.4575 648 0.0000 3.008305 81.8601 649 0.0000 3.023706 82.2792 650 0.0000 3.039472 82.7082 651 0.0000 3.056909 83.1827 652 0.0000 3.094019 84.1925 653 0.0000 3.098486 84.3141 654 0.0000 3.130116 85.1748 655 0.0000 3.132547 85.2409 656 0.0000 3.141801 85.4928 657 0.0000 3.145557 85.5950 658 0.0000 3.149418 85.7000 659 0.0000 3.159559 85.9760 660 0.0000 3.176021 86.4239 661 0.0000 3.208986 87.3210 662 0.0000 3.262438 88.7754 663 0.0000 3.296607 89.7052 664 0.0000 3.298672 89.7614 665 0.0000 3.310751 90.0901 666 0.0000 3.340583 90.9019 667 0.0000 3.347194 91.0818 668 0.0000 3.354382 91.2774 669 0.0000 3.538248 96.2806 670 0.0000 3.552395 96.6656 671 0.0000 3.562475 96.9399 672 0.0000 3.568529 97.1046 673 0.0000 3.611209 98.2660 674 0.0000 3.615792 98.3907 675 0.0000 3.622976 98.5862 676 0.0000 3.666419 99.7683 677 0.0000 3.709701 100.9461 678 0.0000 3.758135 102.2640 679 0.0000 3.781298 102.8944 680 0.0000 3.824140 104.0601 681 0.0000 3.889003 105.8251 682 0.0000 3.907653 106.3326 683 0.0000 3.934083 107.0518 684 0.0000 4.003358 108.9369 685 0.0000 4.031919 109.7141 686 0.0000 4.067320 110.6774 687 0.0000 4.073700 110.8510 688 0.0000 4.098609 111.5288 689 0.0000 4.107404 111.7682 690 0.0000 4.122660 112.1833 691 0.0000 4.144700 112.7830 692 0.0000 4.149362 112.9099 693 0.0000 4.158724 113.1646 694 0.0000 4.168004 113.4171 695 0.0000 4.206300 114.4592 696 0.0000 4.208791 114.5270 697 0.0000 4.212574 114.6300 698 0.0000 4.215441 114.7080 699 0.0000 4.229828 115.0995 700 0.0000 4.235921 115.2653 701 0.0000 4.253594 115.7462 702 0.0000 4.259839 115.9161 703 0.0000 4.286549 116.6429 704 0.0000 4.297484 116.9405 705 0.0000 4.367869 118.8557 706 0.0000 4.427272 120.4722 707 0.0000 4.429281 120.5269 708 0.0000 4.437609 120.7535 709 0.0000 4.576518 124.5334 710 0.0000 4.582583 124.6984 711 0.0000 4.584696 124.7559 712 0.0000 4.598067 125.1198 713 0.0000 4.612847 125.5220 714 0.0000 4.631329 126.0249 715 0.0000 4.642018 126.3157 716 0.0000 4.655837 126.6918 717 0.0000 4.660318 126.8137 718 0.0000 4.670829 127.0997 719 0.0000 4.697423 127.8234 720 0.0000 4.713207 128.2529 721 0.0000 4.717399 128.3669 722 0.0000 4.729740 128.7028 723 0.0000 4.751656 129.2991 724 0.0000 4.793754 130.4447 725 0.0000 4.823855 131.2638 726 0.0000 4.835972 131.5935 727 0.0000 4.968096 135.1888 728 0.0000 4.974537 135.3640 729 0.0000 4.993169 135.8710 730 0.0000 5.020780 136.6224 731 0.0000 5.040853 137.1686 732 0.0000 5.062586 137.7600 733 0.0000 5.072440 138.0281 734 0.0000 5.080745 138.2541 735 0.0000 5.098372 138.7337 736 0.0000 5.106095 138.9439 737 0.0000 5.115799 139.2080 738 0.0000 5.142194 139.9262 739 0.0000 5.154023 140.2481 740 0.0000 5.175385 140.8294 741 0.0000 5.183621 141.0535 742 0.0000 5.201721 141.5460 743 0.0000 5.224716 142.1718 744 0.0000 5.245128 142.7272 745 0.0000 5.262405 143.1973 746 0.0000 5.393476 146.7640 747 0.0000 5.493042 149.4733 748 0.0000 6.182894 168.2451 749 0.0000 6.328492 172.2070 750 0.0000 6.404998 174.2889 751 0.0000 6.496385 176.7756 752 0.0000 6.773795 184.3243 753 0.0000 7.001394 190.5176 754 0.0000 8.416311 229.0195 755 0.0000 8.419214 229.0985 756 0.0000 8.422623 229.1912 757 0.0000 8.432524 229.4606 758 0.0000 8.439944 229.6625 759 0.0000 8.448644 229.8993 760 0.0000 8.455607 230.0888 761 0.0000 8.467232 230.4051 762 0.0000 8.547147 232.5797 763 0.0000 9.146542 248.8901 764 0.0000 9.204943 250.4792 765 0.0000 9.224049 250.9991 766 0.0000 9.279427 252.5060 767 0.0000 9.345649 254.3080 768 0.0000 9.382382 255.3076 769 0.0000 9.570349 260.4224 770 0.0000 31.819181 865.8439 771 0.0000 31.931905 868.9113 772 0.0000 32.003937 870.8714 773 0.0000 32.068796 872.6363 774 0.0000 32.339697 880.0079 775 0.0000 43.760503 1190.7838 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.697634 4.112264 1 O : -0.617574 0.384865 2 H : 0.361421 0.009179 3 N : -0.863058 0.099734 4 N : -0.359797 0.083882 5 N : -0.401783 0.077861 6 N : -0.380153 0.075399 7 N : -0.969999 0.053992 8 C : 0.307415 0.000510 9 C : -0.430497 0.001225 10 C : 0.247584 0.000365 11 C : -0.477435 0.000866 12 O : -0.164915 0.000931 13 C : 0.333156 -0.000113 14 C : 0.236710 -0.000863 15 C : 0.343953 -0.000153 16 C : 0.319066 -0.000084 17 O : -0.270436 0.000193 18 C : -0.137781 0.000002 19 H : 0.149843 0.000011 20 H : 0.155766 0.000002 21 H : 0.161846 0.000001 22 O : -0.245164 0.000324 23 O : -0.286937 0.000192 24 C : -0.139062 -0.000017 25 H : 0.157331 0.000010 26 H : 0.161288 0.000008 27 H : 0.150978 -0.000000 28 O : -0.229887 0.000376 29 C : 0.190446 0.003584 30 C : 0.280362 0.002862 31 C : 0.192909 0.004896 32 C : 0.070627 -0.001119 33 C : -0.037651 0.005215 34 C : -0.012830 0.001518 35 C : -0.117085 0.002137 36 H : 0.119811 0.001253 37 H : 0.137034 -0.000081 38 H : 0.150990 0.003868 39 C : -0.104978 0.001520 40 C : -0.013974 0.002869 41 C : -0.041300 0.004683 42 C : 0.074437 0.000063 43 H : 0.150124 0.003298 44 H : 0.136453 -0.000158 45 H : 0.133970 0.001094 46 H : 0.113365 0.001180 47 H : 0.136217 0.001047 48 H : 0.142109 0.004569 49 H : 0.164402 0.000551 50 H : 0.135250 0.004951 51 H : 0.171394 0.000703 52 H : 0.139746 0.004503 53 C : 0.319378 0.000387 54 H : 0.122221 0.004898 55 C : 0.026549 0.000536 56 H : 0.187902 0.000881 57 H : 0.154434 0.003993 58 H : 0.192632 0.001109 59 C : 0.164698 0.007348 60 H : 0.139443 0.002452 61 H : 0.172206 0.000275 62 C : -0.137641 -0.000355 63 C : -0.006434 0.010534 64 C : -0.045307 0.000777 65 C : 0.042211 0.005921 66 H : 0.116243 0.001468 67 H : 0.136046 -0.000607 68 H : 0.130599 0.001224 69 H : 0.163477 0.003191 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.678234 s : 6.678234 pz : 4.167459 p : 12.371107 px : 4.067785 py : 4.135863 dz2 : 1.348054 d : 6.243417 dxz : 1.273223 dyz : 1.159392 dx2y2 : 1.381195 dxy : 1.081554 f0 : 0.002894 f : 0.009554 f+1 : 0.001827 f-1 : 0.001727 f+2 : 0.000480 f-2 : 0.000100 f+3 : 0.001515 f-3 : 0.001011 g0 : 0.000018 g : 0.000053 g+1 : 0.000010 g-1 : 0.000008 g+2 : 0.000004 g-2 : 0.000001 g+3 : 0.000002 g-3 : 0.000001 g+4 : 0.000005 g-4 : 0.000005 1 O s : 3.796513 s : 3.796513 pz : 1.513366 p : 4.805746 px : 1.741011 py : 1.551369 dz2 : 0.002872 d : 0.014026 dxz : 0.001630 dyz : 0.005980 dx2y2 : 0.002581 dxy : 0.000964 f0 : 0.000271 f : 0.001289 f+1 : 0.000169 f-1 : 0.000342 f+2 : 0.000330 f-2 : 0.000068 f+3 : 0.000034 f-3 : 0.000075 2 H s : 0.589311 s : 0.589311 pz : 0.018045 p : 0.049268 px : 0.014563 py : 0.016660 3 N s : 3.612048 s : 3.612048 pz : 1.333986 p : 4.159041 px : 1.617137 py : 1.207918 dz2 : 0.017908 d : 0.088765 dxz : 0.015943 dyz : 0.019344 dx2y2 : 0.017766 dxy : 0.017804 f0 : 0.000253 f : 0.003204 f+1 : 0.000305 f-1 : 0.000655 f+2 : 0.000561 f-2 : 0.000478 f+3 : 0.000407 f-3 : 0.000545 4 N s : 3.497017 s : 3.497017 pz : 1.240381 p : 3.796006 px : 1.207748 py : 1.347877 dz2 : 0.012522 d : 0.062230 dxz : 0.011142 dyz : 0.009843 dx2y2 : 0.014644 dxy : 0.014079 f0 : 0.000372 f : 0.004545 f+1 : 0.000997 f-1 : 0.000532 f+2 : 0.000744 f-2 : 0.000689 f+3 : 0.000591 f-3 : 0.000620 5 N s : 3.533902 s : 3.533902 pz : 1.101098 p : 3.800850 px : 1.391201 py : 1.308551 dz2 : 0.016626 d : 0.062555 dxz : 0.014222 dyz : 0.015918 dx2y2 : 0.008257 dxy : 0.007532 f0 : 0.001029 f : 0.004476 f+1 : 0.000911 f-1 : 0.000884 f+2 : 0.000581 f-2 : 0.000535 f+3 : 0.000287 f-3 : 0.000250 6 N s : 3.526920 s : 3.526920 pz : 1.233158 p : 3.786850 px : 1.206856 py : 1.346836 dz2 : 0.013486 d : 0.061846 dxz : 0.010500 dyz : 0.009804 dx2y2 : 0.014351 dxy : 0.013705 f0 : 0.000357 f : 0.004536 f+1 : 0.001028 f-1 : 0.000529 f+2 : 0.000783 f-2 : 0.000741 f+3 : 0.000535 f-3 : 0.000562 7 N s : 3.590493 s : 3.590493 pz : 1.659843 p : 4.289114 px : 1.293829 py : 1.335442 dz2 : 0.013100 d : 0.087209 dxz : 0.015227 dyz : 0.018292 dx2y2 : 0.022875 dxy : 0.017715 f0 : 0.000436 f : 0.003182 f+1 : 0.000402 f-1 : 0.000696 f+2 : 0.000372 f-2 : 0.000221 f+3 : 0.000278 f-3 : 0.000778 8 C s : 2.909512 s : 2.909512 pz : 0.909491 p : 2.728522 px : 0.990494 py : 0.828537 dz2 : 0.011103 d : 0.054551 dxz : 0.006509 dyz : 0.013776 dx2y2 : 0.014157 dxy : 0.009005 9 C s : 3.205371 s : 3.205371 pz : 1.033886 p : 3.181001 px : 1.112979 py : 1.034135 dz2 : 0.008237 d : 0.044125 dxz : 0.009206 dyz : 0.009170 dx2y2 : 0.009914 dxy : 0.007598 10 C s : 3.079232 s : 3.079232 pz : 0.843561 p : 2.576092 px : 0.811054 py : 0.921477 dz2 : 0.021463 d : 0.097092 dxz : 0.014566 dyz : 0.031672 dx2y2 : 0.012137 dxy : 0.017254 11 C s : 3.224982 s : 3.224982 pz : 1.040500 p : 3.208598 px : 1.127556 py : 1.040542 dz2 : 0.007908 d : 0.043855 dxz : 0.009601 dyz : 0.008739 dx2y2 : 0.009468 dxy : 0.008139 12 O s : 3.756478 s : 3.756478 pz : 1.320925 p : 4.389542 px : 1.310393 py : 1.758224 dz2 : 0.006327 d : 0.018896 dxz : 0.006090 dyz : 0.002987 dx2y2 : 0.002069 dxy : 0.001422 13 C s : 2.982925 s : 2.982925 pz : 0.852855 p : 2.546168 px : 0.784939 py : 0.908374 dz2 : 0.022299 d : 0.137751 dxz : 0.028971 dyz : 0.016566 dx2y2 : 0.041663 dxy : 0.028253 14 C s : 2.826659 s : 2.826659 pz : 1.004736 p : 2.885937 px : 0.919584 py : 0.961616 dz2 : 0.013083 d : 0.050695 dxz : 0.006057 dyz : 0.009866 dx2y2 : 0.011079 dxy : 0.010610 15 C s : 2.986929 s : 2.986929 pz : 0.813142 p : 2.531189 px : 0.827472 py : 0.890575 dz2 : 0.021177 d : 0.137929 dxz : 0.040180 dyz : 0.014557 dx2y2 : 0.029462 dxy : 0.032551 16 C s : 2.770738 s : 2.770738 pz : 0.988081 p : 2.860821 px : 0.933343 py : 0.939398 dz2 : 0.012523 d : 0.049376 dxz : 0.005737 dyz : 0.010217 dx2y2 : 0.010684 dxy : 0.010215 17 O s : 3.746023 s : 3.746023 pz : 1.416008 p : 4.506747 px : 1.590850 py : 1.499890 dz2 : 0.003021 d : 0.017665 dxz : 0.005159 dyz : 0.002676 dx2y2 : 0.003115 dxy : 0.003694 18 C s : 3.160245 s : 3.160245 pz : 0.964184 p : 2.924743 px : 1.086408 py : 0.874151 dz2 : 0.004985 d : 0.052793 dxz : 0.012592 dyz : 0.016339 dx2y2 : 0.011023 dxy : 0.007854 19 H s : 0.850157 s : 0.850157 20 H s : 0.844234 s : 0.844234 21 H s : 0.838154 s : 0.838154 22 O s : 3.751216 s : 3.751216 pz : 1.593118 p : 4.475563 px : 1.344706 py : 1.537739 dz2 : 0.002152 d : 0.018385 dxz : 0.004092 dyz : 0.001120 dx2y2 : 0.005633 dxy : 0.005388 23 O s : 3.752167 s : 3.752167 pz : 1.655799 p : 4.517197 px : 1.301966 py : 1.559432 dz2 : 0.002511 d : 0.017573 dxz : 0.003782 dyz : 0.002662 dx2y2 : 0.005459 dxy : 0.003157 24 C s : 3.161298 s : 3.161298 pz : 1.026157 p : 2.924840 px : 1.015999 py : 0.882684 dz2 : 0.012832 d : 0.052923 dxz : 0.007150 dyz : 0.009183 dx2y2 : 0.011941 dxy : 0.011818 25 H s : 0.842669 s : 0.842669 26 H s : 0.838712 s : 0.838712 27 H s : 0.849022 s : 0.849022 28 O s : 3.742712 s : 3.742712 pz : 1.389321 p : 4.468670 px : 1.604336 py : 1.475013 dz2 : 0.004101 d : 0.018505 dxz : 0.003755 dyz : 0.003978 dx2y2 : 0.002735 dxy : 0.003936 29 C s : 2.930986 s : 2.930986 pz : 0.934407 p : 2.818349 px : 1.021405 py : 0.862538 dz2 : 0.006554 d : 0.060219 dxz : 0.010519 dyz : 0.009643 dx2y2 : 0.017468 dxy : 0.016036 30 C s : 2.770044 s : 2.770044 pz : 1.057990 p : 2.900402 px : 0.784683 py : 1.057729 dz2 : 0.010376 d : 0.049192 dxz : 0.012369 dyz : 0.004708 dx2y2 : 0.014577 dxy : 0.007163 31 C s : 2.924918 s : 2.924918 pz : 0.938305 p : 2.822026 px : 1.019679 py : 0.864043 dz2 : 0.006604 d : 0.060147 dxz : 0.010539 dyz : 0.010375 dx2y2 : 0.016852 dxy : 0.015777 32 C s : 3.249120 s : 3.249120 pz : 0.899095 p : 2.625107 px : 0.837260 py : 0.888753 dz2 : 0.005717 d : 0.055147 dxz : 0.007255 dyz : 0.011870 dx2y2 : 0.015103 dxy : 0.015202 33 C s : 3.223190 s : 3.223190 pz : 0.931806 p : 2.779571 px : 0.921076 py : 0.926689 dz2 : 0.003460 d : 0.034891 dxz : 0.005721 dyz : 0.006211 dx2y2 : 0.008792 dxy : 0.010707 34 C s : 3.229622 s : 3.229622 pz : 0.907576 p : 2.746574 px : 0.936338 py : 0.902659 dz2 : 0.005552 d : 0.036634 dxz : 0.005884 dyz : 0.004742 dx2y2 : 0.009868 dxy : 0.010589 35 C s : 3.325126 s : 3.325126 pz : 0.928196 p : 2.757338 px : 0.852289 py : 0.976853 dz2 : 0.004035 d : 0.034621 dxz : 0.005458 dyz : 0.005827 dx2y2 : 0.010719 dxy : 0.008582 36 H s : 0.880189 s : 0.880189 37 H s : 0.862966 s : 0.862966 38 H s : 0.849010 s : 0.849010 39 C s : 3.330376 s : 3.330376 pz : 0.908667 p : 2.739897 px : 0.855003 py : 0.976227 dz2 : 0.004142 d : 0.034705 dxz : 0.005907 dyz : 0.006132 dx2y2 : 0.010095 dxy : 0.008429 40 C s : 3.229148 s : 3.229148 pz : 0.913220 p : 2.748134 px : 0.931339 py : 0.903575 dz2 : 0.006162 d : 0.036693 dxz : 0.005720 dyz : 0.005098 dx2y2 : 0.009626 dxy : 0.010087 41 C s : 3.227595 s : 3.227595 pz : 0.928921 p : 2.778770 px : 0.921245 py : 0.928604 dz2 : 0.003782 d : 0.034935 dxz : 0.005662 dyz : 0.006827 dx2y2 : 0.008518 dxy : 0.010146 42 C s : 3.237814 s : 3.237814 pz : 0.899675 p : 2.632659 px : 0.846682 py : 0.886302 dz2 : 0.005817 d : 0.055089 dxz : 0.007746 dyz : 0.012663 dx2y2 : 0.014312 dxy : 0.014551 43 H s : 0.849876 s : 0.849876 44 H s : 0.863547 s : 0.863547 45 H s : 0.866030 s : 0.866030 46 H s : 0.886635 s : 0.886635 47 H s : 0.863783 s : 0.863783 48 H s : 0.857891 s : 0.857891 49 H s : 0.835598 s : 0.835598 50 H s : 0.864750 s : 0.864750 51 H s : 0.828606 s : 0.828606 52 H s : 0.860254 s : 0.860254 53 C s : 2.909757 s : 2.909757 pz : 0.895630 p : 2.716124 px : 0.985725 py : 0.834769 dz2 : 0.010434 d : 0.054741 dxz : 0.007395 dyz : 0.014829 dx2y2 : 0.013175 dxy : 0.008908 54 H s : 0.877779 s : 0.877779 55 C s : 2.966798 s : 2.966798 pz : 0.897959 p : 2.964553 px : 0.955854 py : 1.110740 dz2 : 0.007689 d : 0.042100 dxz : 0.010568 dyz : 0.010402 dx2y2 : 0.011531 dxy : 0.001910 56 H s : 0.812098 s : 0.812098 57 H s : 0.845566 s : 0.845566 58 H s : 0.807368 s : 0.807368 59 C s : 2.942173 s : 2.942173 pz : 1.060152 p : 2.831837 px : 0.858869 py : 0.912816 dz2 : 0.017462 d : 0.061291 dxz : 0.019478 dyz : 0.009917 dx2y2 : 0.007107 dxy : 0.007327 60 H s : 0.860557 s : 0.860557 61 H s : 0.827794 s : 0.827794 62 C s : 3.337081 s : 3.337081 pz : 0.812956 p : 2.766114 px : 0.978647 py : 0.974512 dz2 : 0.010745 d : 0.034446 dxz : 0.009770 dyz : 0.003698 dx2y2 : 0.005255 dxy : 0.004979 63 C s : 3.221171 s : 3.221171 pz : 0.962827 p : 2.748368 px : 0.898194 py : 0.887346 dz2 : 0.010679 d : 0.036895 dxz : 0.010091 dyz : 0.006666 dx2y2 : 0.005328 dxy : 0.004131 64 C s : 3.224303 s : 3.224303 pz : 0.892025 p : 2.786116 px : 0.937701 py : 0.956391 dz2 : 0.009012 d : 0.034888 dxz : 0.011704 dyz : 0.004793 dx2y2 : 0.004725 dxy : 0.004654 65 C s : 3.264443 s : 3.264443 pz : 0.873044 p : 2.638542 px : 0.864670 py : 0.900827 dz2 : 0.013884 d : 0.054805 dxz : 0.020339 dyz : 0.005989 dx2y2 : 0.006993 dxy : 0.007599 66 H s : 0.883757 s : 0.883757 67 H s : 0.863954 s : 0.863954 68 H s : 0.869401 s : 0.869401 69 H s : 0.836523 s : 0.836523 SPIN 0 Fes : 0.058679 s : 0.058679 pz : 0.015375 p : 0.022055 px : -0.000901 py : 0.007582 dz2 : 0.720851 d : 4.031005 dxz : 0.776849 dyz : 0.875654 dx2y2 : 0.736622 dxy : 0.921030 f0 : 0.000045 f : 0.000521 f+1 : 0.000217 f-1 : 0.000115 f+2 : 0.000034 f-2 : 0.000005 f+3 : 0.000066 f-3 : 0.000039 g0 : 0.000001 g : 0.000003 g+1 : 0.000001 g-1 : 0.000001 g+2 : -0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : -0.000000 1 O s : 0.015110 s : 0.015110 pz : 0.108452 p : 0.367694 px : 0.179213 py : 0.080029 dz2 : 0.001074 d : 0.002060 dxz : 0.000232 dyz : 0.000564 dx2y2 : 0.000079 dxy : 0.000111 f0 : 0.000017 f : 0.000001 f+1 : -0.000013 f-1 : 0.000024 f+2 : -0.000019 f-2 : 0.000002 f+3 : -0.000003 f-3 : -0.000007 2 H s : 0.006531 s : 0.006531 pz : 0.000751 p : 0.002648 px : 0.001470 py : 0.000428 3 N s : 0.010015 s : 0.010015 pz : 0.010823 p : 0.088668 px : 0.074929 py : 0.002916 dz2 : 0.000063 d : 0.001022 dxz : 0.000474 dyz : 0.000066 dx2y2 : 0.000328 dxy : 0.000090 f0 : 0.000020 f : 0.000029 f+1 : -0.000004 f-1 : 0.000001 f+2 : -0.000005 f-2 : 0.000006 f+3 : 0.000023 f-3 : -0.000012 4 N s : 0.018339 s : 0.018339 pz : 0.006497 p : 0.063756 px : 0.010940 py : 0.046318 dz2 : 0.000361 d : 0.001735 dxz : -0.000024 dyz : 0.000089 dx2y2 : 0.000670 dxy : 0.000639 f0 : 0.000007 f : 0.000051 f+1 : -0.000001 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000004 f+3 : 0.000006 f-3 : 0.000029 5 N s : 0.016471 s : 0.016471 pz : 0.001171 p : 0.058572 px : 0.044964 py : 0.012436 dz2 : 0.000043 d : 0.002737 dxz : 0.000385 dyz : 0.000063 dx2y2 : 0.001097 dxy : 0.001148 f0 : 0.000002 f : 0.000081 f+1 : 0.000025 f-1 : 0.000010 f+2 : 0.000014 f-2 : 0.000006 f+3 : 0.000012 f-3 : 0.000012 6 N s : 0.014841 s : 0.014841 pz : 0.005719 p : 0.058653 px : 0.010188 py : 0.042745 dz2 : 0.000390 d : 0.001851 dxz : -0.000006 dyz : 0.000371 dx2y2 : 0.000591 dxy : 0.000505 f0 : 0.000008 f : 0.000054 f+1 : -0.000000 f-1 : 0.000004 f+2 : 0.000006 f-2 : 0.000007 f+3 : 0.000006 f-3 : 0.000023 7 N s : 0.003147 s : 0.003147 pz : 0.043260 p : 0.050146 px : 0.004345 py : 0.002541 dz2 : 0.000440 d : 0.000695 dxz : 0.000108 dyz : 0.000116 dx2y2 : -0.000019 dxy : 0.000050 f0 : 0.000013 f : 0.000004 f+1 : -0.000008 f-1 : 0.000004 f+2 : 0.000003 f-2 : -0.000005 f+3 : -0.000004 f-3 : 0.000000 8 C s : -0.000714 s : -0.000714 pz : -0.000334 p : 0.000590 px : -0.000533 py : 0.001457 dz2 : -0.000000 d : 0.000633 dxz : 0.000047 dyz : 0.000012 dx2y2 : 0.000228 dxy : 0.000348 9 C s : 0.000150 s : 0.000150 pz : 0.000668 p : 0.001085 px : 0.000344 py : 0.000073 dz2 : 0.000002 d : -0.000010 dxz : -0.000011 dyz : 0.000006 dx2y2 : -0.000001 dxy : -0.000006 10 C s : 0.000118 s : 0.000118 pz : 0.000033 p : 0.000202 px : 0.000079 py : 0.000089 dz2 : 0.000029 d : 0.000046 dxz : 0.000006 dyz : 0.000001 dx2y2 : 0.000003 dxy : 0.000007 11 C s : -0.000020 s : -0.000020 pz : 0.000628 p : 0.000896 px : 0.000152 py : 0.000115 dz2 : -0.000002 d : -0.000009 dxz : -0.000002 dyz : 0.000001 dx2y2 : -0.000004 dxy : -0.000002 12 O s : 0.000023 s : 0.000023 pz : 0.000104 p : 0.000910 px : 0.000392 py : 0.000414 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 13 C s : -0.000016 s : -0.000016 pz : 0.000012 p : -0.000099 px : -0.000037 py : -0.000074 dz2 : 0.000001 d : 0.000003 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000003 dxy : -0.000001 14 C s : -0.000339 s : -0.000339 pz : 0.000588 p : -0.000985 px : -0.000660 py : -0.000912 dz2 : 0.000262 d : 0.000461 dxz : 0.000011 dyz : 0.000147 dx2y2 : 0.000008 dxy : 0.000033 15 C s : -0.000039 s : -0.000039 pz : 0.000006 p : -0.000115 px : -0.000036 py : -0.000084 dz2 : -0.000001 d : 0.000001 dxz : 0.000002 dyz : -0.000000 dx2y2 : -0.000002 dxy : 0.000002 16 C s : -0.000105 s : -0.000105 pz : 0.000966 p : -0.000385 px : -0.000250 py : -0.001101 dz2 : 0.000214 d : 0.000405 dxz : 0.000009 dyz : 0.000129 dx2y2 : 0.000017 dxy : 0.000035 17 O s : 0.000021 s : 0.000021 pz : 0.000030 p : 0.000171 px : 0.000116 py : 0.000026 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000001 18 C s : 0.000001 s : 0.000001 pz : -0.000002 p : -0.000001 px : 0.000004 py : -0.000003 dz2 : 0.000000 d : 0.000001 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000000 19 H s : 0.000011 s : 0.000011 20 H s : 0.000002 s : 0.000002 21 H s : 0.000001 s : 0.000001 22 O s : 0.000020 s : 0.000020 pz : 0.000192 p : 0.000303 px : 0.000057 py : 0.000054 dz2 : 0.000000 d : 0.000001 dxz : 0.000001 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 23 O s : 0.000017 s : 0.000017 pz : 0.000103 p : 0.000174 px : 0.000064 py : 0.000006 dz2 : 0.000001 d : 0.000001 dxz : -0.000000 dyz : 0.000001 dx2y2 : -0.000000 dxy : -0.000000 24 C s : -0.000003 s : -0.000003 pz : -0.000001 p : -0.000015 px : -0.000009 py : -0.000005 dz2 : 0.000000 d : 0.000002 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000001 25 H s : 0.000010 s : 0.000010 26 H s : 0.000008 s : 0.000008 27 H s : -0.000000 s : -0.000000 28 O s : 0.000014 s : 0.000014 pz : 0.000093 p : 0.000362 px : 0.000199 py : 0.000070 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 29 C s : -0.000093 s : -0.000093 pz : 0.000184 p : 0.002969 px : 0.001796 py : 0.000989 dz2 : 0.000029 d : 0.000709 dxz : 0.000137 dyz : 0.000066 dx2y2 : 0.000029 dxy : 0.000448 30 C s : 0.001246 s : 0.001246 pz : 0.000367 p : 0.001267 px : 0.000544 py : 0.000357 dz2 : 0.000019 d : 0.000349 dxz : 0.000286 dyz : 0.000003 dx2y2 : 0.000040 dxy : 0.000001 31 C s : 0.000261 s : 0.000261 pz : 0.001114 p : 0.003971 px : 0.001603 py : 0.001254 dz2 : 0.000031 d : 0.000665 dxz : 0.000135 dyz : 0.000072 dx2y2 : 0.000028 dxy : 0.000399 32 C s : -0.000060 s : -0.000060 pz : -0.000621 p : -0.001959 px : -0.001446 py : 0.000108 dz2 : 0.000050 d : 0.000901 dxz : 0.000212 dyz : 0.000065 dx2y2 : 0.000525 dxy : 0.000049 33 C s : 0.000520 s : 0.000520 pz : 0.000789 p : 0.004634 px : 0.000646 py : 0.003198 dz2 : 0.000006 d : 0.000061 dxz : -0.000010 dyz : 0.000041 dx2y2 : -0.000002 dxy : 0.000026 34 C s : 0.000152 s : 0.000152 pz : 0.001082 p : 0.001353 px : -0.000056 py : 0.000327 dz2 : -0.000002 d : 0.000013 dxz : 0.000004 dyz : -0.000001 dx2y2 : 0.000005 dxy : 0.000007 35 C s : 0.000131 s : 0.000131 pz : 0.000128 p : 0.001891 px : 0.000319 py : 0.001443 dz2 : 0.000004 d : 0.000115 dxz : 0.000006 dyz : 0.000004 dx2y2 : 0.000069 dxy : 0.000032 36 H s : 0.001253 s : 0.001253 37 H s : -0.000081 s : -0.000081 38 H s : 0.003868 s : 0.003868 39 C s : 0.000042 s : 0.000042 pz : -0.000186 p : 0.001360 px : 0.000019 py : 0.001528 dz2 : 0.000009 d : 0.000118 dxz : 0.000012 dyz : 0.000013 dx2y2 : 0.000056 dxy : 0.000028 40 C s : 0.000318 s : 0.000318 pz : 0.001734 p : 0.002542 px : 0.000439 py : 0.000370 dz2 : -0.000001 d : 0.000008 dxz : 0.000005 dyz : -0.000001 dx2y2 : 0.000002 dxy : 0.000003 41 C s : 0.000516 s : 0.000516 pz : 0.000565 p : 0.004097 px : 0.000730 py : 0.002802 dz2 : 0.000008 d : 0.000070 dxz : -0.000005 dyz : 0.000039 dx2y2 : 0.000003 dxy : 0.000023 42 C s : -0.000588 s : -0.000588 pz : -0.000162 p : -0.000207 px : -0.000865 py : 0.000820 dz2 : 0.000068 d : 0.000858 dxz : 0.000210 dyz : 0.000041 dx2y2 : 0.000495 dxy : 0.000044 43 H s : 0.003298 s : 0.003298 44 H s : -0.000158 s : -0.000158 45 H s : 0.001094 s : 0.001094 46 H s : 0.001180 s : 0.001180 47 H s : 0.001047 s : 0.001047 48 H s : 0.004569 s : 0.004569 49 H s : 0.000551 s : 0.000551 50 H s : 0.004951 s : 0.004951 51 H s : 0.000703 s : 0.000703 52 H s : 0.004503 s : 0.004503 53 C s : -0.000671 s : -0.000671 pz : -0.000642 p : 0.000417 px : -0.000680 py : 0.001739 dz2 : 0.000004 d : 0.000641 dxz : 0.000087 dyz : 0.000015 dx2y2 : 0.000170 dxy : 0.000365 54 H s : 0.004898 s : 0.004898 55 C s : 0.000621 s : 0.000621 pz : -0.001970 p : -0.000522 px : 0.001541 py : -0.000093 dz2 : 0.000295 d : 0.000437 dxz : 0.000038 dyz : 0.000002 dx2y2 : 0.000103 dxy : -0.000001 56 H s : 0.000881 s : 0.000881 57 H s : 0.003993 s : 0.003993 58 H s : 0.001109 s : 0.001109 59 C s : 0.000008 s : 0.000008 pz : 0.002033 p : 0.006636 px : 0.000710 py : 0.003893 dz2 : 0.000282 d : 0.000704 dxz : 0.000261 dyz : 0.000134 dx2y2 : 0.000035 dxy : -0.000008 60 H s : 0.002452 s : 0.002452 61 H s : 0.000275 s : 0.000275 62 C s : -0.000223 s : -0.000223 pz : -0.000423 p : -0.000320 px : 0.001212 py : -0.001108 dz2 : 0.000030 d : 0.000188 dxz : 0.000069 dyz : 0.000008 dx2y2 : 0.000040 dxy : 0.000042 63 C s : 0.001259 s : 0.001259 pz : 0.000260 p : 0.009303 px : 0.001257 py : 0.007786 dz2 : 0.000004 d : -0.000027 dxz : -0.000002 dyz : -0.000004 dx2y2 : -0.000013 dxy : -0.000011 64 C s : -0.000115 s : -0.000115 pz : -0.000372 p : 0.000732 px : 0.001703 py : -0.000599 dz2 : 0.000000 d : 0.000160 dxz : 0.000066 dyz : 0.000036 dx2y2 : 0.000017 dxy : 0.000040 65 C s : 0.000653 s : 0.000653 pz : 0.000242 p : 0.004605 px : 0.001178 py : 0.003184 dz2 : 0.000457 d : 0.000664 dxz : 0.000074 dyz : 0.000038 dx2y2 : 0.000056 dxy : 0.000039 66 H s : 0.001468 s : 0.001468 67 H s : -0.000607 s : -0.000607 68 H s : 0.001224 s : 0.001224 69 H s : 0.003191 s : 0.003191 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.259482 4.065534 1 O : -0.217121 0.371298 2 H : 0.174524 0.016099 3 N : -0.674547 0.108759 4 N : -0.532249 0.093433 5 N : -0.522661 0.087934 6 N : -0.528924 0.087736 7 N : -0.713622 0.073931 8 C : 0.167220 0.001145 9 C : -0.087790 0.000626 10 C : 0.121290 0.000431 11 C : -0.085951 0.000352 12 O : -0.107131 0.000874 13 C : 0.082446 -0.000099 14 C : 0.071236 -0.000543 15 C : 0.086507 -0.000148 16 C : 0.074741 0.000224 17 O : -0.053732 0.000216 18 C : -0.199324 0.000011 19 H : 0.134082 0.000008 20 H : 0.136770 0.000002 21 H : 0.140623 0.000001 22 O : -0.175200 0.000343 23 O : -0.061540 0.000236 24 C : -0.200215 -0.000000 25 H : 0.136773 0.000005 26 H : 0.140614 0.000005 27 H : 0.133798 0.000002 28 O : -0.167370 0.000376 29 C : 0.276823 0.004400 30 C : 0.083517 0.001011 31 C : 0.277541 0.004816 32 C : 0.236823 0.001505 33 C : -0.082757 0.004609 34 C : -0.043121 0.001561 35 C : -0.082452 0.002206 36 H : 0.163214 0.000934 37 H : 0.163702 -0.000016 38 H : 0.178639 0.002769 39 C : -0.081450 0.001792 40 C : -0.044150 0.002663 41 C : -0.084000 0.004203 42 C : 0.239723 0.002253 43 H : 0.172856 0.002412 44 H : 0.163077 -0.000057 45 H : 0.164917 0.000768 46 H : 0.161490 0.000872 47 H : 0.165538 0.000774 48 H : 0.158721 0.003459 49 H : 0.168478 0.000492 50 H : 0.171132 0.004053 51 H : 0.173703 0.000669 52 H : 0.157423 0.003335 53 C : 0.169216 0.000998 54 H : 0.170090 0.004118 55 C : -0.023907 -0.000528 56 H : 0.168640 0.000401 57 H : 0.152695 0.003337 58 H : 0.170292 0.000502 59 C : 0.286934 0.008338 60 H : 0.165706 0.002026 61 H : 0.186567 0.000237 62 C : -0.085553 0.000909 63 C : -0.042594 0.008808 64 C : -0.091780 0.001517 65 C : 0.228405 0.005316 66 H : 0.163536 0.000997 67 H : 0.162308 -0.000309 68 H : 0.163296 0.000880 69 H : 0.182994 0.002178 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.314452 s : 6.314452 pz : 4.321221 p : 12.954925 px : 4.320683 py : 4.313022 dz2 : 1.587438 d : 6.968376 dxz : 1.377822 dyz : 1.251925 dx2y2 : 1.558365 dxy : 1.192826 f0 : 0.007947 f : 0.021600 f+1 : 0.003609 f-1 : 0.003495 f+2 : 0.001044 f-2 : 0.000176 f+3 : 0.003325 f-3 : 0.002005 g0 : 0.000054 g : 0.000128 g+1 : 0.000020 g-1 : 0.000017 g+2 : 0.000009 g-2 : 0.000002 g+3 : 0.000005 g-3 : 0.000001 g+4 : 0.000010 g-4 : 0.000010 1 O s : 3.464509 s : 3.464509 pz : 1.508515 p : 4.719346 px : 1.661733 py : 1.549098 dz2 : 0.010513 d : 0.030884 dxz : 0.004126 dyz : 0.011646 dx2y2 : 0.003855 dxy : 0.000744 f0 : 0.000638 f : 0.002382 f+1 : 0.000288 f-1 : 0.000634 f+2 : 0.000605 f-2 : 0.000070 f+3 : 0.000028 f-3 : 0.000119 2 H s : 0.656994 s : 0.656994 pz : 0.058059 p : 0.168482 px : 0.041055 py : 0.069368 3 N s : 3.201915 s : 3.201915 pz : 1.326636 p : 4.139863 px : 1.537980 py : 1.275247 dz2 : 0.057417 d : 0.311512 dxz : 0.051869 dyz : 0.087212 dx2y2 : 0.067468 dxy : 0.047546 f0 : 0.002469 f : 0.021257 f+1 : 0.002216 f-1 : 0.004324 f+2 : 0.003147 f-2 : 0.003562 f+3 : 0.002539 f-3 : 0.002999 4 N s : 3.213827 s : 3.213827 pz : 1.279927 p : 4.032680 px : 1.317307 py : 1.435447 dz2 : 0.041093 d : 0.261578 dxz : 0.053389 dyz : 0.036350 dx2y2 : 0.068633 dxy : 0.062114 f0 : 0.002426 f : 0.024163 f+1 : 0.002796 f-1 : 0.002384 f+2 : 0.004146 f-2 : 0.003629 f+3 : 0.004051 f-3 : 0.004731 5 N s : 3.208377 s : 3.208377 pz : 1.303609 p : 4.031906 px : 1.438774 py : 1.289524 dz2 : 0.082601 d : 0.258599 dxz : 0.078234 dyz : 0.056023 dx2y2 : 0.023390 dxy : 0.018352 f0 : 0.006225 f : 0.023779 f+1 : 0.005142 f-1 : 0.002984 f+2 : 0.004131 f-2 : 0.003698 f+3 : 0.000800 f-3 : 0.000800 6 N s : 3.212864 s : 3.212864 pz : 1.280982 p : 4.031685 px : 1.313428 py : 1.437275 dz2 : 0.044679 d : 0.260206 dxz : 0.053293 dyz : 0.038695 dx2y2 : 0.065097 dxy : 0.058442 f0 : 0.002396 f : 0.024169 f+1 : 0.002986 f-1 : 0.002589 f+2 : 0.004271 f-2 : 0.003839 f+3 : 0.003751 f-3 : 0.004337 7 N s : 3.216100 s : 3.216100 pz : 1.563849 p : 4.169183 px : 1.299512 py : 1.305823 dz2 : 0.046366 d : 0.306374 dxz : 0.042469 dyz : 0.057212 dx2y2 : 0.086015 dxy : 0.074311 f0 : 0.001682 f : 0.021965 f+1 : 0.002047 f-1 : 0.003289 f+2 : 0.003798 f-2 : 0.003181 f+3 : 0.003041 f-3 : 0.004926 8 C s : 2.797555 s : 2.797555 pz : 0.959292 p : 2.908662 px : 1.068406 py : 0.880964 dz2 : 0.028676 d : 0.126563 dxz : 0.014222 dyz : 0.032027 dx2y2 : 0.031454 dxy : 0.020185 9 C s : 2.857434 s : 2.857434 pz : 1.019750 p : 3.118032 px : 1.050868 py : 1.047414 dz2 : 0.022344 d : 0.112323 dxz : 0.020131 dyz : 0.024240 dx2y2 : 0.027782 dxy : 0.017826 10 C s : 2.859169 s : 2.859169 pz : 0.941579 p : 2.791690 px : 0.837936 py : 1.012175 dz2 : 0.044958 d : 0.227851 dxz : 0.036815 dyz : 0.077770 dx2y2 : 0.026359 dxy : 0.041949 11 C s : 2.859904 s : 2.859904 pz : 1.021169 p : 3.115057 px : 1.047692 py : 1.046196 dz2 : 0.021054 d : 0.110989 dxz : 0.021227 dyz : 0.022905 dx2y2 : 0.026275 dxy : 0.019528 12 O s : 3.541978 s : 3.541978 pz : 1.414206 p : 4.532431 px : 1.352145 py : 1.766079 dz2 : 0.009733 d : 0.032722 dxz : 0.012296 dyz : 0.005221 dx2y2 : 0.003028 dxy : 0.002443 13 C s : 2.832443 s : 2.832443 pz : 0.902531 p : 2.775583 px : 0.925005 py : 0.948047 dz2 : 0.043556 d : 0.309528 dxz : 0.066748 dyz : 0.039614 dx2y2 : 0.095900 dxy : 0.063710 14 C s : 2.833448 s : 2.833448 pz : 1.062600 p : 2.981218 px : 0.961197 py : 0.957420 dz2 : 0.030514 d : 0.114098 dxz : 0.012820 dyz : 0.020128 dx2y2 : 0.028426 dxy : 0.022210 15 C s : 2.832983 s : 2.832983 pz : 0.878849 p : 2.770939 px : 0.971908 py : 0.920182 dz2 : 0.043818 d : 0.309571 dxz : 0.092888 dyz : 0.031991 dx2y2 : 0.067011 dxy : 0.073862 16 C s : 2.833636 s : 2.833636 pz : 1.056381 p : 2.979413 px : 0.981981 py : 0.941051 dz2 : 0.029414 d : 0.112210 dxz : 0.012502 dyz : 0.020535 dx2y2 : 0.026561 dxy : 0.023198 17 O s : 3.436670 s : 3.436670 pz : 1.443085 p : 4.582396 px : 1.627329 py : 1.511982 dz2 : 0.005529 d : 0.034666 dxz : 0.010708 dyz : 0.006640 dx2y2 : 0.005597 dxy : 0.006193 18 C s : 2.974290 s : 2.974290 pz : 1.022646 p : 3.111320 px : 1.139537 py : 0.949137 dz2 : 0.009179 d : 0.113714 dxz : 0.028873 dyz : 0.034850 dx2y2 : 0.024186 dxy : 0.016625 19 H s : 0.865918 s : 0.865918 20 H s : 0.863230 s : 0.863230 21 H s : 0.859377 s : 0.859377 22 O s : 3.540389 s : 3.540389 pz : 1.589254 p : 4.602988 px : 1.458839 py : 1.554896 dz2 : 0.004377 d : 0.031823 dxz : 0.006206 dyz : 0.001502 dx2y2 : 0.009578 dxy : 0.010159 23 O s : 3.435201 s : 3.435201 pz : 1.651609 p : 4.591771 px : 1.371632 py : 1.568530 dz2 : 0.004693 d : 0.034568 dxz : 0.006847 dyz : 0.004295 dx2y2 : 0.011985 dxy : 0.006748 24 C s : 2.974048 s : 2.974048 pz : 1.085383 p : 3.112161 px : 1.066364 py : 0.960414 dz2 : 0.029213 d : 0.114006 dxz : 0.014556 dyz : 0.019177 dx2y2 : 0.026643 dxy : 0.024417 25 H s : 0.863227 s : 0.863227 26 H s : 0.859386 s : 0.859386 27 H s : 0.866202 s : 0.866202 28 O s : 3.542181 s : 3.542181 pz : 1.432945 p : 4.593288 px : 1.642717 py : 1.517626 dz2 : 0.005187 d : 0.031901 dxz : 0.007214 dyz : 0.008132 dx2y2 : 0.004234 dxy : 0.007134 29 C s : 2.752585 s : 2.752585 pz : 0.897209 p : 2.826844 px : 0.926629 py : 1.003006 dz2 : 0.014716 d : 0.143748 dxz : 0.022745 dyz : 0.023422 dx2y2 : 0.037484 dxy : 0.045381 30 C s : 2.824520 s : 2.824520 pz : 1.054084 p : 2.981357 px : 0.839311 py : 1.087962 dz2 : 0.022467 d : 0.110605 dxz : 0.030253 dyz : 0.010475 dx2y2 : 0.030550 dxy : 0.016860 31 C s : 2.752038 s : 2.752038 pz : 0.896663 p : 2.826592 px : 0.922906 py : 1.007022 dz2 : 0.014968 d : 0.143829 dxz : 0.022323 dyz : 0.025528 dx2y2 : 0.036482 dxy : 0.044527 32 C s : 2.798046 s : 2.798046 pz : 0.881162 p : 2.839260 px : 0.981565 py : 0.976533 dz2 : 0.012266 d : 0.125871 dxz : 0.014899 dyz : 0.025703 dx2y2 : 0.041493 dxy : 0.031509 33 C s : 2.897836 s : 2.897836 pz : 0.983578 p : 3.097104 px : 1.057761 py : 1.055766 dz2 : 0.007716 d : 0.087817 dxz : 0.013231 dyz : 0.013302 dx2y2 : 0.024415 dxy : 0.029153 34 C s : 2.903029 s : 2.903029 pz : 0.936368 p : 3.049066 px : 1.049207 py : 1.063491 dz2 : 0.011259 d : 0.091026 dxz : 0.015838 dyz : 0.011251 dx2y2 : 0.025626 dxy : 0.027052 35 C s : 2.895473 s : 2.895473 pz : 0.994803 p : 3.098914 px : 1.057681 py : 1.046429 dz2 : 0.008495 d : 0.088064 dxz : 0.011616 dyz : 0.015645 dx2y2 : 0.028801 dxy : 0.023507 36 H s : 0.836786 s : 0.836786 37 H s : 0.836298 s : 0.836298 38 H s : 0.821361 s : 0.821361 39 C s : 2.896162 s : 2.896162 pz : 0.999023 p : 3.097220 px : 1.050632 py : 1.047566 dz2 : 0.008851 d : 0.088067 dxz : 0.012480 dyz : 0.016475 dx2y2 : 0.027427 dxy : 0.022833 40 C s : 2.903028 s : 2.903028 pz : 0.947825 p : 3.049947 px : 1.035331 py : 1.066792 dz2 : 0.012595 d : 0.091175 dxz : 0.016093 dyz : 0.012532 dx2y2 : 0.024446 dxy : 0.025510 41 C s : 2.897422 s : 2.897422 pz : 0.992978 p : 3.098630 px : 1.048903 py : 1.056749 dz2 : 0.008413 d : 0.087948 dxz : 0.013579 dyz : 0.014976 dx2y2 : 0.023335 dxy : 0.027645 42 C s : 2.796618 s : 2.796618 pz : 0.886135 p : 2.837788 px : 0.973822 py : 0.977831 dz2 : 0.012747 d : 0.125871 dxz : 0.016336 dyz : 0.026849 dx2y2 : 0.039520 dxy : 0.030419 43 H s : 0.827144 s : 0.827144 44 H s : 0.836923 s : 0.836923 45 H s : 0.835083 s : 0.835083 46 H s : 0.838510 s : 0.838510 47 H s : 0.834462 s : 0.834462 48 H s : 0.841279 s : 0.841279 49 H s : 0.831522 s : 0.831522 50 H s : 0.828868 s : 0.828868 51 H s : 0.826297 s : 0.826297 52 H s : 0.842577 s : 0.842577 53 C s : 2.797167 s : 2.797167 pz : 0.947462 p : 2.907302 px : 1.071139 py : 0.888702 dz2 : 0.026798 d : 0.126315 dxz : 0.016744 dyz : 0.033116 dx2y2 : 0.029431 dxy : 0.020227 54 H s : 0.829910 s : 0.829910 55 C s : 2.875268 s : 2.875268 pz : 0.928151 p : 3.057119 px : 1.009170 py : 1.119799 dz2 : 0.016397 d : 0.091520 dxz : 0.020117 dyz : 0.025403 dx2y2 : 0.025974 dxy : 0.003630 56 H s : 0.831360 s : 0.831360 57 H s : 0.847305 s : 0.847305 58 H s : 0.829708 s : 0.829708 59 C s : 2.754267 s : 2.754267 pz : 0.934389 p : 2.814394 px : 0.999581 py : 0.880424 dz2 : 0.038276 d : 0.144405 dxz : 0.049664 dyz : 0.022042 dx2y2 : 0.017934 dxy : 0.016488 60 H s : 0.834294 s : 0.834294 61 H s : 0.813433 s : 0.813433 62 C s : 2.894332 s : 2.894332 pz : 1.081560 p : 3.103890 px : 1.043056 py : 0.979274 dz2 : 0.026643 d : 0.087331 dxz : 0.027173 dyz : 0.007526 dx2y2 : 0.013690 dxy : 0.012299 63 C s : 2.903266 s : 2.903266 pz : 1.082832 p : 3.047734 px : 1.064293 py : 0.900610 dz2 : 0.030392 d : 0.091593 dxz : 0.028416 dyz : 0.015150 dx2y2 : 0.010089 dxy : 0.007546 64 C s : 2.896477 s : 2.896477 pz : 1.081062 p : 3.107190 px : 1.057867 py : 0.968261 dz2 : 0.024468 d : 0.088113 dxz : 0.031772 dyz : 0.009551 dx2y2 : 0.012109 dxy : 0.010212 65 C s : 2.800852 s : 2.800852 pz : 0.980480 p : 2.846116 px : 0.996111 py : 0.869524 dz2 : 0.034984 d : 0.124627 dxz : 0.041912 dyz : 0.010756 dx2y2 : 0.018697 dxy : 0.018279 66 H s : 0.836464 s : 0.836464 67 H s : 0.837692 s : 0.837692 68 H s : 0.836704 s : 0.836704 69 H s : 0.817006 s : 0.817006 SPIN 0 Fes : 0.009720 s : 0.009720 pz : 0.014597 p : 0.028629 px : 0.004087 py : 0.009945 dz2 : 0.720915 d : 4.025499 dxz : 0.776775 dyz : 0.873474 dx2y2 : 0.742489 dxy : 0.911846 f0 : 0.000292 f : 0.001673 f+1 : 0.000551 f-1 : 0.000296 f+2 : 0.000133 f-2 : 0.000005 f+3 : 0.000304 f-3 : 0.000093 g0 : 0.000007 g : 0.000014 g+1 : 0.000002 g-1 : 0.000002 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000001 g-3 : 0.000000 g+4 : 0.000001 g-4 : -0.000000 1 O s : 0.016110 s : 0.016110 pz : 0.098493 p : 0.344042 px : 0.169216 py : 0.076333 dz2 : 0.004487 d : 0.010618 dxz : 0.002022 dyz : 0.003765 dx2y2 : 0.000221 dxy : 0.000123 f0 : 0.000291 f : 0.000527 f+1 : 0.000137 f-1 : 0.000085 f+2 : 0.000003 f-2 : 0.000012 f+3 : 0.000000 f-3 : -0.000003 2 H s : 0.005583 s : 0.005583 pz : 0.003562 p : 0.010516 px : 0.005039 py : 0.001915 3 N s : 0.013544 s : 0.013544 pz : 0.010873 p : 0.091939 px : 0.077219 py : 0.003847 dz2 : 0.000149 d : 0.003026 dxz : 0.001495 dyz : -0.000034 dx2y2 : 0.001107 dxy : 0.000310 f0 : 0.000011 f : 0.000250 f+1 : 0.000070 f-1 : 0.000007 f+2 : 0.000107 f-2 : 0.000002 f+3 : 0.000048 f-3 : 0.000005 4 N s : 0.016452 s : 0.016452 pz : 0.006610 p : 0.070816 px : 0.012278 py : 0.051927 dz2 : 0.001290 d : 0.005733 dxz : 0.000470 dyz : 0.000559 dx2y2 : 0.001523 dxy : 0.001891 f0 : 0.000020 f : 0.000433 f+1 : -0.000003 f-1 : 0.000043 f+2 : 0.000031 f-2 : 0.000030 f+3 : 0.000144 f-3 : 0.000167 5 N s : 0.014090 s : 0.014090 pz : 0.003649 p : 0.064825 px : 0.048752 py : 0.012424 dz2 : 0.000069 d : 0.008472 dxz : 0.001666 dyz : 0.000206 dx2y2 : 0.003570 dxy : 0.002962 f0 : 0.000028 f : 0.000547 f+1 : 0.000198 f-1 : 0.000041 f+2 : 0.000045 f-2 : 0.000027 f+3 : 0.000112 f-3 : 0.000095 6 N s : 0.014783 s : 0.014783 pz : 0.005595 p : 0.066353 px : 0.011040 py : 0.049718 dz2 : 0.001285 d : 0.006160 dxz : 0.000496 dyz : 0.001334 dx2y2 : 0.001399 dxy : 0.001646 f0 : 0.000028 f : 0.000439 f+1 : 0.000003 f-1 : 0.000072 f+2 : 0.000033 f-2 : 0.000035 f+3 : 0.000124 f-3 : 0.000144 7 N s : 0.011439 s : 0.011439 pz : 0.052093 p : 0.060402 px : 0.005207 py : 0.003102 dz2 : 0.001084 d : 0.001928 dxz : 0.000473 dyz : 0.000534 dx2y2 : -0.000170 dxy : 0.000007 f0 : 0.000118 f : 0.000162 f+1 : 0.000010 f-1 : 0.000034 f+2 : 0.000000 f-2 : -0.000009 f+3 : 0.000007 f-3 : 0.000003 8 C s : -0.000220 s : -0.000220 pz : -0.000483 p : -0.000345 px : -0.000519 py : 0.000657 dz2 : 0.000010 d : 0.001711 dxz : 0.000117 dyz : 0.000129 dx2y2 : 0.000522 dxy : 0.000934 9 C s : 0.000105 s : 0.000105 pz : 0.000206 p : 0.000540 px : 0.000240 py : 0.000094 dz2 : 0.000007 d : -0.000019 dxz : -0.000023 dyz : 0.000019 dx2y2 : -0.000010 dxy : -0.000013 10 C s : 0.000004 s : 0.000004 pz : 0.000032 p : 0.000317 px : 0.000163 py : 0.000121 dz2 : 0.000070 d : 0.000110 dxz : 0.000017 dyz : 0.000003 dx2y2 : 0.000008 dxy : 0.000013 11 C s : -0.000022 s : -0.000022 pz : 0.000247 p : 0.000390 px : 0.000093 py : 0.000050 dz2 : -0.000003 d : -0.000016 dxz : -0.000002 dyz : 0.000008 dx2y2 : -0.000013 dxy : -0.000005 12 O s : 0.000017 s : 0.000017 pz : 0.000100 p : 0.000856 px : 0.000377 py : 0.000379 dz2 : -0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 13 C s : -0.000035 s : -0.000035 pz : 0.000020 p : -0.000073 px : -0.000012 py : -0.000082 dz2 : 0.000006 d : 0.000010 dxz : 0.000000 dyz : -0.000002 dx2y2 : 0.000007 dxy : -0.000002 14 C s : -0.000304 s : -0.000304 pz : -0.000261 p : -0.001461 px : -0.000517 py : -0.000684 dz2 : 0.000599 d : 0.001222 dxz : 0.000045 dyz : 0.000475 dx2y2 : 0.000036 dxy : 0.000067 15 C s : -0.000054 s : -0.000054 pz : -0.000001 p : -0.000099 px : -0.000008 py : -0.000090 dz2 : -0.000000 d : 0.000005 dxz : 0.000004 dyz : -0.000000 dx2y2 : -0.000002 dxy : 0.000004 16 C s : -0.000207 s : -0.000207 pz : 0.000276 p : -0.000632 px : -0.000242 py : -0.000666 dz2 : 0.000489 d : 0.001063 dxz : 0.000024 dyz : 0.000444 dx2y2 : 0.000032 dxy : 0.000073 17 O s : 0.000030 s : 0.000030 pz : 0.000026 p : 0.000187 px : 0.000124 py : 0.000037 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000001 dxy : 0.000001 18 C s : 0.000005 s : 0.000005 pz : 0.000001 p : 0.000004 px : 0.000003 py : -0.000001 dz2 : 0.000001 d : 0.000003 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000001 dxy : 0.000001 19 H s : 0.000008 s : 0.000008 20 H s : 0.000002 s : 0.000002 21 H s : 0.000001 s : 0.000001 22 O s : 0.000034 s : 0.000034 pz : 0.000201 p : 0.000309 px : 0.000050 py : 0.000057 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 23 O s : 0.000033 s : 0.000033 pz : 0.000134 p : 0.000202 px : 0.000055 py : 0.000013 dz2 : 0.000001 d : 0.000001 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000001 24 C s : 0.000001 s : 0.000001 pz : 0.000001 p : -0.000005 px : -0.000003 py : -0.000004 dz2 : 0.000001 d : 0.000004 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000001 25 H s : 0.000005 s : 0.000005 26 H s : 0.000005 s : 0.000005 27 H s : 0.000002 s : 0.000002 28 O s : 0.000018 s : 0.000018 pz : 0.000086 p : 0.000358 px : 0.000197 py : 0.000075 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : 0.000000 29 C s : 0.000021 s : 0.000021 pz : 0.000511 p : 0.002353 px : 0.002225 py : -0.000383 dz2 : 0.000140 d : 0.002026 dxz : 0.000262 dyz : 0.000205 dx2y2 : 0.000053 dxy : 0.001367 30 C s : -0.000335 s : -0.000335 pz : -0.000016 p : 0.000305 px : 0.000206 py : 0.000115 dz2 : 0.000050 d : 0.001041 dxz : 0.000837 dyz : 0.000032 dx2y2 : 0.000106 dxy : 0.000016 31 C s : -0.000036 s : -0.000036 pz : 0.001158 p : 0.002968 px : 0.002063 py : -0.000253 dz2 : 0.000131 d : 0.001884 dxz : 0.000237 dyz : 0.000240 dx2y2 : 0.000047 dxy : 0.001228 32 C s : -0.000252 s : -0.000252 pz : -0.000069 p : -0.000661 px : -0.000533 py : -0.000059 dz2 : 0.000141 d : 0.002418 dxz : 0.000352 dyz : 0.000305 dx2y2 : 0.001511 dxy : 0.000109 33 C s : 0.000723 s : 0.000723 pz : 0.000711 p : 0.003757 px : 0.000612 py : 0.002435 dz2 : 0.000004 d : 0.000129 dxz : -0.000021 dyz : 0.000117 dx2y2 : -0.000009 dxy : 0.000037 34 C s : 0.000096 s : 0.000096 pz : 0.001097 p : 0.001427 px : 0.000054 py : 0.000275 dz2 : -0.000002 d : 0.000038 dxz : 0.000012 dyz : -0.000000 dx2y2 : 0.000011 dxy : 0.000018 35 C s : 0.000429 s : 0.000429 pz : 0.000129 p : 0.001480 px : 0.000189 py : 0.001161 dz2 : 0.000009 d : 0.000297 dxz : 0.000015 dyz : 0.000015 dx2y2 : 0.000140 dxy : 0.000119 36 H s : 0.000934 s : 0.000934 37 H s : -0.000016 s : -0.000016 38 H s : 0.002769 s : 0.002769 39 C s : 0.000383 s : 0.000383 pz : -0.000160 p : 0.001104 px : -0.000003 py : 0.001268 dz2 : 0.000019 d : 0.000304 dxz : 0.000031 dyz : 0.000041 dx2y2 : 0.000111 dxy : 0.000103 40 C s : 0.000116 s : 0.000116 pz : 0.001669 p : 0.002524 px : 0.000506 py : 0.000349 dz2 : -0.000002 d : 0.000023 dxz : 0.000016 dyz : 0.000001 dx2y2 : 0.000001 dxy : 0.000007 41 C s : 0.000681 s : 0.000681 pz : 0.000552 p : 0.003372 px : 0.000696 py : 0.002124 dz2 : 0.000009 d : 0.000150 dxz : -0.000008 dyz : 0.000109 dx2y2 : 0.000009 dxy : 0.000030 42 C s : -0.000230 s : -0.000230 pz : 0.000263 p : 0.000193 px : -0.000391 py : 0.000321 dz2 : 0.000175 d : 0.002289 dxz : 0.000369 dyz : 0.000214 dx2y2 : 0.001429 dxy : 0.000102 43 H s : 0.002412 s : 0.002412 44 H s : -0.000057 s : -0.000057 45 H s : 0.000768 s : 0.000768 46 H s : 0.000872 s : 0.000872 47 H s : 0.000774 s : 0.000774 48 H s : 0.003459 s : 0.003459 49 H s : 0.000492 s : 0.000492 50 H s : 0.004053 s : 0.004053 51 H s : 0.000669 s : 0.000669 52 H s : 0.003335 s : 0.003335 53 C s : -0.000293 s : -0.000293 pz : -0.000660 p : -0.000443 px : -0.000583 py : 0.000800 dz2 : 0.000013 d : 0.001734 dxz : 0.000214 dyz : 0.000152 dx2y2 : 0.000400 dxy : 0.000955 54 H s : 0.004118 s : 0.004118 55 C s : -0.000695 s : -0.000695 pz : -0.001121 p : -0.001088 px : 0.000235 py : -0.000202 dz2 : 0.000607 d : 0.001256 dxz : 0.000216 dyz : 0.000012 dx2y2 : 0.000418 dxy : 0.000002 56 H s : 0.000401 s : 0.000401 57 H s : 0.003337 s : 0.003337 58 H s : 0.000502 s : 0.000502 59 C s : -0.000101 s : -0.000101 pz : 0.002481 p : 0.006527 px : 0.000243 py : 0.003803 dz2 : 0.000488 d : 0.001913 dxz : 0.000930 dyz : 0.000339 dx2y2 : 0.000163 dxy : -0.000006 60 H s : 0.002026 s : 0.002026 61 H s : 0.000237 s : 0.000237 62 C s : 0.000413 s : 0.000413 pz : -0.000143 p : 0.000028 px : 0.001113 py : -0.000942 dz2 : 0.000061 d : 0.000468 dxz : 0.000206 dyz : 0.000023 dx2y2 : 0.000079 dxy : 0.000099 63 C s : 0.000336 s : 0.000336 pz : 0.000255 p : 0.008540 px : 0.001020 py : 0.007265 dz2 : 0.000013 d : -0.000068 dxz : -0.000016 dyz : -0.000018 dx2y2 : -0.000024 dxy : -0.000022 64 C s : 0.000306 s : 0.000306 pz : -0.000104 p : 0.000818 px : 0.001373 py : -0.000451 dz2 : 0.000004 d : 0.000392 dxz : 0.000172 dyz : 0.000080 dx2y2 : 0.000035 dxy : 0.000101 65 C s : -0.000457 s : -0.000457 pz : 0.000949 p : 0.003947 px : -0.000025 py : 0.003024 dz2 : 0.001029 d : 0.001825 dxz : 0.000297 dyz : 0.000068 dx2y2 : 0.000241 dxy : 0.000190 66 H s : 0.000997 s : 0.000997 67 H s : -0.000309 s : -0.000309 68 H s : 0.000880 s : 0.000880 69 H s : 0.002178 s : 0.002178 ***************************** * 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 25.3024 26.0000 0.6976 7.1092 3.6490 3.4602 1 O 8.6176 8.0000 -0.6176 2.0526 1.9879 0.0648 2 H 0.6386 1.0000 0.3614 0.8877 0.8877 0.0000 3 N 7.8631 7.0000 -0.8631 3.2970 3.2862 0.0108 4 N 7.3598 7.0000 -0.3598 3.0878 3.0802 0.0076 5 N 7.4018 7.0000 -0.4018 3.1377 3.1313 0.0064 6 N 7.3802 7.0000 -0.3802 3.1021 3.0954 0.0067 7 N 7.9700 7.0000 -0.9700 3.5245 3.5193 0.0051 8 C 5.6926 6.0000 0.3074 3.6599 3.6599 0.0000 9 C 6.4305 6.0000 -0.4305 3.7816 3.7816 0.0000 10 C 5.7524 6.0000 0.2476 4.1340 4.1340 0.0000 11 C 6.4774 6.0000 -0.4774 3.7917 3.7917 0.0000 12 O 8.1649 8.0000 -0.1649 2.3523 2.3523 0.0000 13 C 5.6668 6.0000 0.3332 4.2415 4.2415 0.0000 14 C 5.7633 6.0000 0.2367 3.8900 3.8900 0.0000 15 C 5.6560 6.0000 0.3440 4.2317 4.2317 0.0000 16 C 5.6809 6.0000 0.3191 3.8391 3.8391 0.0000 17 O 8.2704 8.0000 -0.2704 2.2938 2.2938 0.0000 18 C 6.1378 6.0000 -0.1378 3.8073 3.8073 0.0000 19 H 0.8502 1.0000 0.1498 0.9593 0.9593 0.0000 20 H 0.8442 1.0000 0.1558 0.9541 0.9541 0.0000 21 H 0.8382 1.0000 0.1618 0.9502 0.9502 0.0000 22 O 8.2452 8.0000 -0.2452 2.2650 2.2650 0.0000 23 O 8.2869 8.0000 -0.2869 2.2665 2.2665 0.0000 24 C 6.1391 6.0000 -0.1391 3.8077 3.8077 0.0000 25 H 0.8427 1.0000 0.1573 0.9536 0.9536 0.0000 26 H 0.8387 1.0000 0.1613 0.9499 0.9499 0.0000 27 H 0.8490 1.0000 0.1510 0.9575 0.9575 0.0000 28 O 8.2299 8.0000 -0.2299 2.2815 2.2815 0.0000 29 C 5.8096 6.0000 0.1904 3.9642 3.9642 0.0000 30 C 5.7196 6.0000 0.2804 3.7483 3.7482 0.0000 31 C 5.8071 6.0000 0.1929 3.9746 3.9746 0.0000 32 C 5.9294 6.0000 0.0706 3.8568 3.8568 0.0000 33 C 6.0377 6.0000 -0.0377 3.6854 3.6854 0.0000 34 C 6.0128 6.0000 -0.0128 3.7289 3.7289 0.0000 35 C 6.1171 6.0000 -0.1171 3.7799 3.7799 0.0000 36 H 0.8802 1.0000 0.1198 0.9701 0.9701 0.0000 37 H 0.8630 1.0000 0.1370 0.9478 0.9478 0.0000 38 H 0.8490 1.0000 0.1510 0.9398 0.9398 0.0000 39 C 6.1050 6.0000 -0.1050 3.7732 3.7732 0.0000 40 C 6.0140 6.0000 -0.0140 3.7159 3.7159 0.0000 41 C 6.0413 6.0000 -0.0413 3.6897 3.6897 0.0000 42 C 5.9256 6.0000 0.0744 3.8570 3.8570 0.0000 43 H 0.8499 1.0000 0.1501 0.9423 0.9423 0.0000 44 H 0.8635 1.0000 0.1365 0.9477 0.9477 0.0000 45 H 0.8660 1.0000 0.1340 0.9516 0.9516 0.0000 46 H 0.8866 1.0000 0.1134 0.9809 0.9809 0.0000 47 H 0.8638 1.0000 0.1362 0.9508 0.9508 0.0000 48 H 0.8579 1.0000 0.1421 0.9686 0.9686 0.0000 49 H 0.8356 1.0000 0.1644 0.9597 0.9597 0.0000 50 H 0.8647 1.0000 0.1353 0.9873 0.9873 0.0000 51 H 0.8286 1.0000 0.1714 0.9555 0.9555 0.0000 52 H 0.8603 1.0000 0.1397 0.9762 0.9761 0.0000 53 C 5.6806 6.0000 0.3194 3.6427 3.6427 0.0000 54 H 0.8778 1.0000 0.1222 0.9944 0.9944 0.0000 55 C 5.9735 6.0000 0.0265 3.8186 3.8186 0.0000 56 H 0.8121 1.0000 0.1879 0.9446 0.9446 0.0000 57 H 0.8456 1.0000 0.1544 0.9497 0.9497 0.0000 58 H 0.8074 1.0000 0.1926 0.9427 0.9427 0.0000 59 C 5.8353 6.0000 0.1647 4.0604 4.0603 0.0000 60 H 0.8606 1.0000 0.1394 0.9715 0.9715 0.0000 61 H 0.8278 1.0000 0.1722 0.9559 0.9559 0.0000 62 C 6.1376 6.0000 -0.1376 3.7690 3.7690 0.0000 63 C 6.0064 6.0000 -0.0064 3.7244 3.7243 0.0001 64 C 6.0453 6.0000 -0.0453 3.6748 3.6748 0.0000 65 C 5.9578 6.0000 0.0422 3.8612 3.8612 0.0000 66 H 0.8838 1.0000 0.1162 0.9646 0.9646 0.0000 67 H 0.8640 1.0000 0.1360 0.9468 0.9468 0.0000 68 H 0.8694 1.0000 0.1306 0.9521 0.9521 0.0000 69 H 0.8365 1.0000 0.1635 0.9418 0.9418 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.1596 B( 0-Fe, 3-N ) : 0.3044 B( 0-Fe, 4-N ) : 0.3929 B( 0-Fe, 5-N ) : 0.4442 B( 0-Fe, 6-N ) : 0.3834 B( 0-Fe, 7-N ) : 0.2186 B( 1-O , 2-H ) : 0.8511 B( 3-N , 8-C ) : 0.9063 B( 3-N , 53-C ) : 0.9113 B( 3-N , 55-C ) : 1.0086 B( 4-N , 29-C ) : 1.3320 B( 4-N , 32-C ) : 1.3725 B( 5-N , 59-C ) : 1.3181 B( 5-N , 65-C ) : 1.3468 B( 6-N , 31-C ) : 1.3338 B( 6-N , 42-C ) : 1.3711 B( 7-N , 14-C ) : 1.0399 B( 7-N , 16-C ) : 1.0199 B( 7-N , 30-C ) : 0.9956 B( 8-C , 9-C ) : 0.9631 B( 8-C , 29-C ) : 0.9527 B( 8-C , 50-H ) : 0.8366 B( 9-C , 10-C ) : 0.9090 B( 9-C , 13-C ) : 0.8635 B( 9-C , 14-C ) : 1.0352 B( 10-C , 11-C ) : 0.9034 B( 10-C , 12-O ) : 2.2333 B( 11-C , 15-C ) : 0.8558 B( 11-C , 16-C ) : 1.0264 B( 11-C , 53-C ) : 0.9675 B( 13-C , 23-O ) : 1.2503 B( 13-C , 28-O ) : 2.0579 B( 14-C , 48-H ) : 0.8513 B( 14-C , 49-H ) : 0.8364 B( 15-C , 17-O ) : 1.2815 B( 15-C , 22-O ) : 2.0212 B( 16-C , 51-H ) : 0.8262 B( 16-C , 52-H ) : 0.8332 B( 17-O , 18-C ) : 0.8906 B( 18-C , 19-H ) : 0.9453 B( 18-C , 20-H ) : 0.9483 B( 18-C , 21-H ) : 0.9531 B( 23-O , 24-C ) : 0.8902 B( 24-C , 25-H ) : 0.9485 B( 24-C , 26-H ) : 0.9527 B( 24-C , 27-H ) : 0.9450 B( 29-C , 35-C ) : 1.3965 B( 30-C , 59-C ) : 1.0781 B( 30-C , 60-H ) : 0.8427 B( 30-C , 61-H ) : 0.8285 B( 31-C , 39-C ) : 1.4034 B( 31-C , 53-C ) : 0.9507 B( 32-C , 33-C ) : 1.3157 B( 32-C , 38-H ) : 0.9406 B( 33-C , 34-C ) : 1.3374 B( 33-C , 47-H ) : 0.9648 B( 34-C , 35-C ) : 1.3131 B( 34-C , 37-H ) : 0.9625 B( 35-C , 36-H ) : 0.9582 B( 39-C , 40-C ) : 1.3061 B( 39-C , 46-H ) : 0.9591 B( 40-C , 41-C ) : 1.3332 B( 40-C , 44-H ) : 0.9623 B( 41-C , 42-C ) : 1.3226 B( 41-C , 45-H ) : 0.9662 B( 42-C , 43-H ) : 0.9336 B( 53-C , 54-H ) : 0.8335 B( 55-C , 56-H ) : 0.8878 B( 55-C , 57-H ) : 0.8931 B( 55-C , 58-H ) : 0.8801 B( 59-C , 62-C ) : 1.3593 B( 62-C , 63-C ) : 1.3332 B( 62-C , 66-H ) : 0.9675 B( 63-C , 64-C ) : 1.3214 B( 63-C , 67-H ) : 0.9603 B( 64-C , 65-C ) : 1.3299 B( 64-C , 68-H ) : 0.9659 B( 65-C , 69-H ) : 0.9361 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 1 min 20 sec Total time .... 80.132 sec Sum of individual times .... 77.516 sec ( 96.7%) Fock matrix formation .... 70.949 sec ( 88.5%) Split-RI-J .... 6.445 sec ( 9.1% of F) Chain of spheres X .... 56.614 sec ( 79.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 4.085 sec ( 5.8% of F) Basis function eval. .... 0.440 sec ( 10.8% of XC) Density eval. .... 1.218 sec ( 29.8% of XC) XC-Functional eval. .... 0.044 sec ( 1.1% of XC) XC-Potential eval. .... 1.246 sec ( 30.5% of XC) Diagonalization .... 0.380 sec ( 0.5%) Density matrix formation .... 0.076 sec ( 0.1%) Population analysis .... 0.440 sec ( 0.5%) Initial guess .... 0.526 sec ( 0.7%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.438 sec ( 0.5%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.729 sec ( 0.9%) Grid generation .... 4.416 sec ( 5.5%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -3068.984910059982 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 025_Freq_OH.gbw Electron density file ... 025_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 1.467055, -0.104744 -2.845736) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -5.60610 0.59734 8.50633 Nuclear contribution : 2.59974 -0.46235 -5.34018 ----------------------------------------- Total Dipole Moment : -3.00636 0.13499 3.16614 ----------------------------------------- Magnitude (a.u.) : 4.36817 Magnitude (Debye) : 11.10301 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.003892 0.003399 0.002541 Rotational constants in MHz : 116.685969 101.912510 76.181765 Dipole components along the rotational axes: x,y,z [a.u.] : -3.192817 2.953088 0.407548 x,y,z [Debye]: -8.115497 7.506153 1.035904 ************************************************************ * 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 ... 70 Basis set dimensions ... 776 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 ( 0.4 sec) done ( 1.9 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 624.6 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 4.0 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 3): done ( 0.8 sec) IBatch 2 (of 3): done ( 39.3 sec) IBatch 3 (of 3): done ( 37.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 6.6 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 4.9 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 2.0 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... done ( 288.1 sec) Exchange-correlation integral derivatives ... done ( 317.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 5.9 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 657.6 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 28.0 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.5 sec) Transforming and finalizing RHSs ... done ( 41.1 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.046522379370 CP-SCF ITERATION 2: 0.003067779399 CP-SCF ITERATION 3: 0.000500222134 CP-SCF ITERATION 4: 0.000104836135 CP-SCF ITERATION 5: 0.000017973598 CP-SCF ITERATION 6: 0.000003747195 CP-SCF ITERATION 7: 0.000000806487 CP-SCF ITERATION 8: 0.000000164207 CP-SCF ITERATION 9: 0.000000051196 CP-SCF ITERATION 10: 0.000000015816 CP-SCF ITERATION 11: 0.000000009588 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.012184901936 CP-SCF ITERATION 2: 0.001635221422 CP-SCF ITERATION 3: 0.000288951779 CP-SCF ITERATION 4: 0.000036568834 CP-SCF ITERATION 5: 0.000008858597 CP-SCF ITERATION 6: 0.000000851216 CP-SCF ITERATION 7: 0.000000138539 CP-SCF ITERATION 8: 0.000000066982 CP-SCF ITERATION 9: 0.000000014996 CP-SCF ITERATION 10: 0.000000009615 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.011460087960 CP-SCF ITERATION 2: 0.001425161752 CP-SCF ITERATION 3: 0.000215446203 CP-SCF ITERATION 4: 0.000029722642 CP-SCF ITERATION 5: 0.000008069824 CP-SCF ITERATION 6: 0.000000834759 CP-SCF ITERATION 7: 0.000000186742 CP-SCF ITERATION 8: 0.000000080013 CP-SCF ITERATION 9: 0.000000015837 CP-SCF ITERATION 10: 0.000000009958 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.005231917909 CP-SCF ITERATION 2: 0.001257500632 CP-SCF ITERATION 3: 0.000262881664 CP-SCF ITERATION 4: 0.000027910031 CP-SCF ITERATION 5: 0.000007478629 CP-SCF ITERATION 6: 0.000000723724 CP-SCF ITERATION 7: 0.000000180978 CP-SCF ITERATION 8: 0.000000071513 CP-SCF ITERATION 9: 0.000000014817 CP-SCF ITERATION 10: 0.000000009572 ... done ( 5859.7 sec) Forming perturbed density Hessian contributions ... done ( 9.8 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 9.6 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.5 sec) 2nd integral derivative contribs (RI) ... done ( 1004.5 sec) Exchange-correlation Hessian ... done ( 108.4 sec) Dipol derivatives ... done ( 32.3 sec) Total SCF Hessian time: 0 days 2 hours 35 min 49 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3787.9 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: -85.51 cm**-1 ***imaginary mode*** 7: 20.97 cm**-1 8: 25.19 cm**-1 9: 35.02 cm**-1 10: 41.74 cm**-1 11: 47.18 cm**-1 12: 63.38 cm**-1 13: 72.85 cm**-1 14: 77.07 cm**-1 15: 86.95 cm**-1 16: 88.61 cm**-1 17: 91.26 cm**-1 18: 98.73 cm**-1 19: 105.82 cm**-1 20: 107.35 cm**-1 21: 111.25 cm**-1 22: 132.39 cm**-1 23: 137.35 cm**-1 24: 153.35 cm**-1 25: 160.80 cm**-1 26: 168.89 cm**-1 27: 181.58 cm**-1 28: 185.26 cm**-1 29: 193.31 cm**-1 30: 199.90 cm**-1 31: 210.63 cm**-1 32: 219.29 cm**-1 33: 222.20 cm**-1 34: 232.25 cm**-1 35: 241.25 cm**-1 36: 251.22 cm**-1 37: 255.12 cm**-1 38: 269.97 cm**-1 39: 271.06 cm**-1 40: 281.00 cm**-1 41: 289.29 cm**-1 42: 306.36 cm**-1 43: 309.01 cm**-1 44: 319.51 cm**-1 45: 325.91 cm**-1 46: 332.20 cm**-1 47: 357.34 cm**-1 48: 368.80 cm**-1 49: 380.35 cm**-1 50: 407.56 cm**-1 51: 423.46 cm**-1 52: 425.91 cm**-1 53: 433.94 cm**-1 54: 450.16 cm**-1 55: 455.68 cm**-1 56: 478.01 cm**-1 57: 486.80 cm**-1 58: 491.65 cm**-1 59: 496.64 cm**-1 60: 525.43 cm**-1 61: 539.02 cm**-1 62: 555.53 cm**-1 63: 573.11 cm**-1 64: 607.18 cm**-1 65: 641.53 cm**-1 66: 647.76 cm**-1 67: 649.68 cm**-1 68: 652.28 cm**-1 69: 654.87 cm**-1 70: 665.86 cm**-1 71: 682.66 cm**-1 72: 694.98 cm**-1 73: 751.23 cm**-1 74: 764.38 cm**-1 75: 765.45 cm**-1 76: 770.68 cm**-1 77: 770.92 cm**-1 78: 771.94 cm**-1 79: 777.79 cm**-1 80: 796.68 cm**-1 81: 804.70 cm**-1 82: 832.24 cm**-1 83: 846.70 cm**-1 84: 859.96 cm**-1 85: 872.95 cm**-1 86: 900.18 cm**-1 87: 903.52 cm**-1 88: 908.93 cm**-1 89: 914.80 cm**-1 90: 916.49 cm**-1 91: 923.14 cm**-1 92: 933.44 cm**-1 93: 945.86 cm**-1 94: 961.57 cm**-1 95: 981.56 cm**-1 96: 990.99 cm**-1 97: 993.23 cm**-1 98: 1006.33 cm**-1 99: 1014.24 cm**-1 100: 1019.47 cm**-1 101: 1028.77 cm**-1 102: 1029.34 cm**-1 103: 1033.62 cm**-1 104: 1040.92 cm**-1 105: 1041.10 cm**-1 106: 1041.83 cm**-1 107: 1046.02 cm**-1 108: 1072.93 cm**-1 109: 1076.57 cm**-1 110: 1080.70 cm**-1 111: 1084.66 cm**-1 112: 1091.12 cm**-1 113: 1097.64 cm**-1 114: 1115.95 cm**-1 115: 1116.39 cm**-1 116: 1119.79 cm**-1 117: 1122.72 cm**-1 118: 1131.39 cm**-1 119: 1141.92 cm**-1 120: 1143.22 cm**-1 121: 1143.65 cm**-1 122: 1148.87 cm**-1 123: 1159.58 cm**-1 124: 1160.37 cm**-1 125: 1169.34 cm**-1 126: 1173.58 cm**-1 127: 1192.44 cm**-1 128: 1204.82 cm**-1 129: 1206.20 cm**-1 130: 1209.00 cm**-1 131: 1230.55 cm**-1 132: 1240.82 cm**-1 133: 1243.80 cm**-1 134: 1248.64 cm**-1 135: 1277.10 cm**-1 136: 1286.09 cm**-1 137: 1299.02 cm**-1 138: 1304.80 cm**-1 139: 1306.58 cm**-1 140: 1314.82 cm**-1 141: 1324.17 cm**-1 142: 1327.12 cm**-1 143: 1335.24 cm**-1 144: 1342.33 cm**-1 145: 1350.23 cm**-1 146: 1362.62 cm**-1 147: 1364.92 cm**-1 148: 1382.32 cm**-1 149: 1386.57 cm**-1 150: 1391.44 cm**-1 151: 1396.43 cm**-1 152: 1409.05 cm**-1 153: 1428.44 cm**-1 154: 1431.83 cm**-1 155: 1432.59 cm**-1 156: 1433.57 cm**-1 157: 1438.71 cm**-1 158: 1440.74 cm**-1 159: 1445.46 cm**-1 160: 1448.42 cm**-1 161: 1449.25 cm**-1 162: 1449.73 cm**-1 163: 1451.03 cm**-1 164: 1461.47 cm**-1 165: 1471.66 cm**-1 166: 1472.96 cm**-1 167: 1476.77 cm**-1 168: 1509.85 cm**-1 169: 1512.98 cm**-1 170: 1517.21 cm**-1 171: 1636.43 cm**-1 172: 1639.12 cm**-1 173: 1640.65 cm**-1 174: 1666.46 cm**-1 175: 1668.55 cm**-1 176: 1670.82 cm**-1 177: 1830.03 cm**-1 178: 1841.02 cm**-1 179: 1855.40 cm**-1 180: 3033.21 cm**-1 181: 3039.56 cm**-1 182: 3043.59 cm**-1 183: 3048.80 cm**-1 184: 3050.64 cm**-1 185: 3051.65 cm**-1 186: 3076.07 cm**-1 187: 3080.70 cm**-1 188: 3100.06 cm**-1 189: 3125.87 cm**-1 190: 3138.44 cm**-1 191: 3144.33 cm**-1 192: 3151.91 cm**-1 193: 3153.22 cm**-1 194: 3185.37 cm**-1 195: 3192.74 cm**-1 196: 3194.38 cm**-1 197: 3205.08 cm**-1 198: 3208.12 cm**-1 199: 3209.85 cm**-1 200: 3211.16 cm**-1 201: 3217.25 cm**-1 202: 3221.18 cm**-1 203: 3223.40 cm**-1 204: 3225.77 cm**-1 205: 3231.45 cm**-1 206: 3233.95 cm**-1 207: 3234.10 cm**-1 208: 3236.63 cm**-1 209: 3844.48 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 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SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 20.97 1.581699 ( 0.261126 -1.034223 0.666254) 8: 25.19 1.819417 ( -1.158503 -0.385394 0.573376) 9: 35.02 0.795942 ( -0.185751 -0.647056 0.585454) 10: 41.74 3.446202 ( -0.665169 -1.361519 -1.072390) 11: 47.18 2.386146 ( -1.449800 0.480282 -0.231421) 12: 63.38 0.775063 ( 0.712697 -0.214791 -0.470097) 13: 72.85 1.433936 ( 0.990183 -0.596442 -0.312620) 14: 77.07 3.974925 ( 0.498808 0.766815 -1.771471) 15: 86.95 0.779625 ( -0.620464 0.611162 0.145364) 16: 88.61 2.095704 ( 0.844689 0.836229 0.826393) 17: 91.26 1.039155 ( 0.299587 -0.413307 0.882372) 18: 98.73 3.150826 ( 0.810510 -1.127480 -1.105752) 19: 105.82 3.233049 ( 1.749868 0.087037 0.404270) 20: 107.35 0.493258 ( 0.254896 -0.368700 -0.540691) 21: 111.25 2.036912 ( -0.511667 -0.897838 0.984376) 22: 132.39 1.096264 ( 0.667470 -0.126214 -0.796754) 23: 137.35 2.067018 ( 0.676809 -0.988512 -0.794854) 24: 153.35 0.856986 ( -0.785412 -0.102196 0.479239) 25: 160.80 3.021298 ( -1.213383 0.780385 -0.969535) 26: 168.89 11.647600 ( 1.261982 0.195280 -3.164943) 27: 181.58 16.036011 ( 1.673879 3.047617 1.986497) 28: 185.26 12.178966 ( -3.413110 -0.262709 0.678698) 29: 193.31 4.612748 ( -1.556368 -1.390240 0.507643) 30: 199.90 15.887416 ( -0.116377 -3.975935 0.256540) 31: 210.63 9.122564 ( 0.775797 -2.021754 -2.105520) 32: 219.29 5.731380 ( -1.883622 1.226016 0.824761) 33: 222.20 8.303869 ( 2.466218 0.568729 1.377746) 34: 232.25 30.957481 ( -2.217939 4.989668 1.068384) 35: 241.25 20.564039 ( 2.621013 3.700525 -0.021041) 36: 251.22 4.833085 ( -2.006204 -0.888296 -0.138418) 37: 255.12 5.001047 ( -0.981207 1.905018 0.639678) 38: 269.97 23.376127 ( -3.760667 2.996317 -0.505565) 39: 271.06 23.086866 ( 4.077553 2.323241 1.031007) 40: 281.00 8.302664 ( 1.833481 0.874693 2.043508) 41: 289.29 6.555766 ( 1.548378 0.040462 -2.038787) 42: 306.36 2.443963 ( -1.434120 0.594778 -0.183038) 43: 309.01 7.963210 ( 2.492368 -0.875022 -0.992799) 44: 319.51 29.497495 ( -2.431913 -4.621403 -1.491953) 45: 325.91 16.006102 ( -1.423507 -0.902414 -3.628413) 46: 332.20 57.461388 ( 7.221772 2.258953 -0.452241) 47: 357.34 5.115656 ( -0.008488 -0.014299 2.261720) 48: 368.80 1.976321 ( -0.015213 -1.379914 -0.268191) 49: 380.35 15.839584 ( 1.789774 -1.405129 -3.265257) 50: 407.56 7.933559 ( 2.015376 1.894145 -0.532948) 51: 423.46 92.908632 ( 1.262119 2.078963 -9.327036) 52: 425.91 192.404098 ( -0.552325 6.894656 -12.023425) 53: 433.94 6.992482 ( 0.961459 2.300031 -0.882005) 54: 450.16 188.087366 ( 2.839298 6.009480 -11.996329) 55: 455.68 12.663988 ( 1.201913 -0.341343 -3.332098) 56: 478.01 11.442915 ( -1.123430 1.888335 2.571966) 57: 486.80 10.400303 ( 3.178093 0.431852 -0.336942) 58: 491.65 16.323914 ( -2.574063 -0.902896 -2.980418) 59: 496.64 7.089733 ( -1.921494 -0.039639 -1.842830) 60: 525.43 23.396845 ( 4.060218 1.190455 2.343991) 61: 539.02 21.469092 ( -1.958615 4.199112 -0.019422) 62: 555.53 13.911194 ( 0.982887 3.596419 0.104395) 63: 573.11 6.740619 ( 0.707680 0.834688 -2.354380) 64: 607.18 4.167568 ( -0.047259 -1.893614 0.761288) 65: 641.53 24.285844 ( 0.836460 -1.830688 -4.498306) 66: 647.76 3.374280 ( 1.479377 -1.057049 0.261479) 67: 649.68 23.151446 ( 1.078681 4.609785 -0.858939) 68: 652.28 67.361672 ( 0.362528 3.419420 7.452370) 69: 654.87 13.186414 ( -3.029710 -0.158548 -1.995528) 70: 665.86 9.443898 ( 2.926344 -0.856105 -0.384051) 71: 682.66 1.513679 ( -0.240150 1.054361 -0.586796) 72: 694.98 13.863748 ( 0.429471 -0.612120 3.647549) 73: 751.23 46.163168 ( -0.693301 6.756212 0.190013) 74: 764.38 67.737800 ( 4.528015 1.613777 6.680614) 75: 765.45 52.945207 ( 1.117795 -6.636747 2.765742) 76: 770.68 14.568023 ( -0.939391 3.668717 0.475481) 77: 770.92 26.348982 ( -3.356523 3.192709 -2.211186) 78: 771.94 23.516106 ( 0.614153 2.381641 4.179319) 79: 777.79 14.075328 ( 0.302100 -3.705973 -0.499830) 80: 796.68 10.059931 ( -2.778506 -1.387438 -0.644090) 81: 804.70 76.600852 ( -3.938887 0.766657 7.778063) 82: 832.24 1.160439 ( 0.521214 -0.768904 -0.545493) 83: 846.70 3.912032 ( -0.918476 -1.411129 1.037858) 84: 859.96 2.165959 ( -0.572255 -1.331602 -0.255579) 85: 872.95 12.591900 ( 2.546420 1.180162 2.171374) 86: 900.18 6.871821 ( -0.830661 1.009891 2.271991) 87: 903.52 5.456283 ( -0.652917 1.346620 -1.793487) 88: 908.93 5.118869 ( -2.007526 -0.777648 -0.695682) 89: 914.80 0.320502 ( -0.174386 -0.389164 0.372348) 90: 916.49 1.884194 ( 0.960704 -0.054396 -0.978920) 91: 923.14 13.389182 ( 2.288226 -1.358801 -2.511347) 92: 933.44 6.384921 ( 1.806319 1.763276 0.113984) 93: 945.86 24.563126 ( -3.270916 -1.303227 -3.487955) 94: 961.57 23.988860 ( -2.915928 -1.773176 3.513128) 95: 981.56 27.577554 ( 4.687782 -0.300143 -2.347800) 96: 990.99 2.004180 ( -1.028318 -0.190460 -0.954184) 97: 993.23 1.345241 ( -0.810116 0.190718 -0.807824) 98: 1006.33 2.826339 ( -1.288938 0.379046 1.010594) 99: 1014.24 21.957316 ( -4.005703 0.676671 2.335331) 100: 1019.47 52.293617 ( -2.419144 -5.388482 4.172005) 101: 1028.77 58.230118 ( -2.150127 -7.207311 -1.289083) 102: 1029.34 70.602988 ( -5.310857 6.471697 -0.717585) 103: 1033.62 53.781973 ( 6.354767 3.659809 0.068630) 104: 1040.92 3.202556 ( 0.235304 1.688147 0.545295) 105: 1041.10 1.255654 ( 0.766151 -0.345761 0.741024) 106: 1041.83 0.556297 ( -0.491072 -0.524188 -0.200928) 107: 1046.02 91.651165 ( 0.351794 -9.536941 -0.757739) 108: 1072.93 39.006440 ( 6.006753 1.175815 1.242103) 109: 1076.57 2.891248 ( 0.010169 1.592774 0.595161) 110: 1080.70 6.899755 ( 0.396631 -2.537686 0.550079) 111: 1084.66 13.889362 ( 1.749854 -0.899256 3.165235) 112: 1091.12 9.984266 ( -2.849432 0.270272 1.338639) 113: 1097.64 48.872404 ( 0.464071 0.744404 6.935626) 114: 1115.95 6.619664 ( 2.445013 -0.688755 0.408892) 115: 1116.39 23.055776 ( 2.403132 3.822778 1.633125) 116: 1119.79 25.234302 ( 3.175163 1.913922 3.389623) 117: 1122.72 12.321692 ( 2.224678 -2.516379 1.019969) 118: 1131.39 20.980632 ( 1.361522 -0.532581 -4.340881) 119: 1141.92 3.380334 ( 1.580855 -0.414292 -0.842373) 120: 1143.22 5.198093 ( -1.389081 -0.119065 -1.803987) 121: 1143.65 4.590826 ( 1.449180 0.029595 -1.577919) 122: 1148.87 2.102732 ( -0.063119 0.300803 1.417133) 123: 1159.58 3.175544 ( 1.004912 1.444816 -0.279650) 124: 1160.37 1.352306 ( -0.489475 -0.951111 -0.456188) 125: 1169.34 59.676056 ( -5.219016 0.545384 5.669258) 126: 1173.58 43.467115 ( -5.115139 -0.835065 4.074940) 127: 1192.44 6.783494 ( -0.698434 -2.509102 0.009565) 128: 1204.82 8.968802 ( -1.281152 -2.636162 0.614900) 129: 1206.20 75.013077 ( -2.602534 -7.605295 3.224808) 130: 1209.00 81.026011 ( -2.505910 8.416507 1.977076) 131: 1230.55 1.935819 ( 0.651688 0.776139 -0.953273) 132: 1240.82 14.651737 ( -2.758175 2.095168 1.629257) 133: 1243.80 10.156187 ( 0.293398 -3.094164 0.704454) 134: 1248.64 5.614920 ( -0.288407 -2.231980 -0.741625) 135: 1277.10 7.640440 ( 1.051091 -2.397326 -0.887963) 136: 1286.09 31.838514 ( -5.374305 1.012555 -1.389279) 137: 1299.02 103.310738 ( 0.257470 -9.862023 -2.446414) 138: 1304.80 21.371613 ( 3.523120 0.654799 -2.920698) 139: 1306.58 52.297042 ( -0.307228 -4.250491 5.842601) 140: 1314.82 721.929617 ( 15.504466 19.557654 9.951850) 141: 1324.17 43.067718 ( 0.408530 -6.288922 -1.830376) 142: 1327.12 156.790850 ( 7.899057 7.818702 -5.767465) 143: 1335.24 224.350076 ( 7.762026 -6.094438 -11.267602) 144: 1342.33 67.744597 ( -1.593812 1.788545 7.874355) 145: 1350.23 24.842290 ( -2.737374 -3.434189 2.356993) 146: 1362.62 0.350001 ( -0.417169 -0.096614 0.408212) 147: 1364.92 38.079754 ( 4.795345 2.824739 -2.665572) 148: 1382.32 2.711213 ( 1.573495 0.279784 -0.396292) 149: 1386.57 45.664702 ( 2.696404 6.084076 -1.173936) 150: 1391.44 3.170015 ( -0.190869 -1.769114 -0.061804) 151: 1396.43 31.197150 ( 4.623235 -1.935809 -2.464851) 152: 1409.05 23.080195 ( -1.084255 -2.161622 4.151141) 153: 1428.44 21.685438 ( -0.214298 -2.334464 4.023654) 154: 1431.83 3.652978 ( -0.055888 1.813768 -0.600082) 155: 1432.59 26.998060 ( -2.384594 -4.313096 1.645895) 156: 1433.57 21.054314 ( -0.024076 3.090819 3.391250) 157: 1438.71 36.810503 ( -3.298742 -1.074386 -4.977399) 158: 1440.74 33.359215 ( 5.770465 0.053994 0.240913) 159: 1445.46 16.896544 ( -2.665981 -1.780519 2.572710) 160: 1448.42 8.741289 ( -0.003579 -1.596938 -2.488185) 161: 1449.25 30.485791 ( 2.622070 4.829749 -0.532970) 162: 1449.73 83.926932 ( 2.041776 -8.098187 -3.765295) 163: 1451.03 44.710132 ( -4.012699 -3.861022 3.701471) 164: 1461.47 57.789718 ( 3.403463 -0.917100 6.735361) 165: 1471.66 1.186476 ( -0.123413 -0.066930 -1.080169) 166: 1472.96 5.611734 ( 1.939207 -0.908451 -1.012881) 167: 1476.77 37.368495 ( 5.308549 0.446120 -2.998129) 168: 1509.85 11.339081 ( -1.707995 2.597463 1.294226) 169: 1512.98 65.085672 ( -6.058008 -0.744958 5.275533) 170: 1517.21 76.402268 ( -1.057211 -2.065054 8.427344) 171: 1636.43 21.253202 ( -1.603294 0.580529 -4.283181) 172: 1639.12 4.551419 ( 1.850938 -0.159705 -1.048782) 173: 1640.65 23.205658 ( 3.980996 0.220460 -2.703466) 174: 1666.46 78.907079 ( 3.025807 7.962359 2.520398) 175: 1668.55 83.521661 ( -4.145564 7.944065 -1.796604) 176: 1670.82 108.608784 ( 9.360662 4.540101 -0.611777) 177: 1830.03 254.308657 ( 5.996497 -2.536209 14.557415) 178: 1841.02 714.838062 (-22.811206 10.481190 -9.199544) 179: 1855.40 429.381249 (-12.981114 -1.365069 16.093741) 180: 3033.21 20.297520 ( -4.307175 0.141495 -1.313674) 181: 3039.56 9.101747 ( 0.886837 1.541432 -2.437058) 182: 3043.59 11.450806 ( -2.529021 0.565993 -2.175893) 183: 3048.80 17.329054 ( 0.968725 2.050796 3.490682) 184: 3050.64 24.531949 ( 2.982429 3.197101 -2.327147) 185: 3051.65 18.044556 ( -1.001554 3.012900 2.822035) 186: 3076.07 0.656400 ( -0.688844 0.423169 -0.053119) 187: 3080.70 0.995427 ( 0.717056 0.693690 0.007223) 188: 3100.06 6.524446 ( 0.583302 -0.833652 2.342910) 189: 3125.87 2.239650 ( -0.012418 -1.271300 0.789488) 190: 3138.44 1.879706 ( 0.162693 -1.280773 -0.461366) 191: 3144.33 3.835175 ( -1.681465 0.036120 1.003267) 192: 3151.91 6.537512 ( 0.614704 -1.656601 -1.848059) 193: 3153.22 6.431895 ( -0.895218 -1.846268 1.490562) 194: 3185.37 2.342953 ( 0.010032 1.530588 -0.012308) 195: 3192.74 2.877818 ( -0.968163 -0.591412 -1.261234) 196: 3194.38 2.842273 ( 1.657512 0.278554 0.131662) 197: 3205.08 2.021321 ( -0.123637 1.362703 0.386102) 198: 3208.12 1.810697 ( 1.257290 0.478544 0.030262) 199: 3209.85 1.216241 ( 0.331978 -1.039408 0.160192) 200: 3211.16 0.145714 ( -0.375357 -0.063518 -0.028038) 201: 3217.25 5.135984 ( 2.100488 0.731420 0.434693) 202: 3221.18 3.003347 ( -1.539278 -0.572074 -0.553806) 203: 3223.40 2.247497 ( 0.389286 1.352320 -0.516899) 204: 3225.77 1.074663 ( 0.945571 0.390861 -0.166692) 205: 3231.45 0.406198 ( 0.174231 0.553577 0.263427) 206: 3233.95 0.915146 ( 0.825986 -0.203705 0.437490) 207: 3234.10 2.240409 ( 0.816501 -1.180464 -0.424548) 208: 3236.63 1.713426 ( 1.159769 -0.368339 -0.482378) 209: 3844.48 286.612039 ( 0.201650 7.132989 15.352259) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 203 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 588.43 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. 20.97 E(vib) ... 0.56 freq. 25.19 E(vib) ... 0.56 freq. 35.02 E(vib) ... 0.54 freq. 41.74 E(vib) ... 0.53 freq. 47.18 E(vib) ... 0.53 freq. 63.38 E(vib) ... 0.51 freq. 72.85 E(vib) ... 0.49 freq. 77.07 E(vib) ... 0.49 freq. 86.95 E(vib) ... 0.48 freq. 88.61 E(vib) ... 0.47 freq. 91.26 E(vib) ... 0.47 freq. 98.73 E(vib) ... 0.46 freq. 105.82 E(vib) ... 0.45 freq. 107.35 E(vib) ... 0.45 freq. 111.25 E(vib) ... 0.45 freq. 132.39 E(vib) ... 0.42 freq. 137.35 E(vib) ... 0.42 freq. 153.35 E(vib) ... 0.40 freq. 160.80 E(vib) ... 0.39 freq. 168.89 E(vib) ... 0.38 freq. 181.58 E(vib) ... 0.37 freq. 185.26 E(vib) ... 0.37 freq. 193.31 E(vib) ... 0.36 freq. 199.90 E(vib) ... 0.35 freq. 210.63 E(vib) ... 0.34 freq. 219.29 E(vib) ... 0.33 freq. 222.20 E(vib) ... 0.33 freq. 232.25 E(vib) ... 0.32 freq. 241.25 E(vib) ... 0.31 freq. 251.22 E(vib) ... 0.30 freq. 255.12 E(vib) ... 0.30 freq. 269.97 E(vib) ... 0.29 freq. 271.06 E(vib) ... 0.29 freq. 281.00 E(vib) ... 0.28 freq. 289.29 E(vib) ... 0.27 freq. 306.36 E(vib) ... 0.26 freq. 309.01 E(vib) ... 0.26 freq. 319.51 E(vib) ... 0.25 freq. 325.91 E(vib) ... 0.24 freq. 332.20 E(vib) ... 0.24 freq. 357.34 E(vib) ... 0.22 freq. 368.80 E(vib) ... 0.21 freq. 380.35 E(vib) ... 0.21 freq. 407.56 E(vib) ... 0.19 freq. 423.46 E(vib) ... 0.18 freq. 425.91 E(vib) ... 0.18 freq. 433.94 E(vib) ... 0.17 freq. 450.16 E(vib) ... 0.17 freq. 455.68 E(vib) ... 0.16 freq. 478.01 E(vib) ... 0.15 freq. 486.80 E(vib) ... 0.15 freq. 491.65 E(vib) ... 0.14 freq. 496.64 E(vib) ... 0.14 freq. 525.43 E(vib) ... 0.13 freq. 539.02 E(vib) ... 0.12 freq. 555.53 E(vib) ... 0.12 freq. 573.11 E(vib) ... 0.11 freq. 607.18 E(vib) ... 0.10 freq. 641.53 E(vib) ... 0.09 freq. 647.76 E(vib) ... 0.09 freq. 649.68 E(vib) ... 0.08 freq. 652.28 E(vib) ... 0.08 freq. 654.87 E(vib) ... 0.08 freq. 665.86 E(vib) ... 0.08 freq. 682.66 E(vib) ... 0.08 freq. 694.98 E(vib) ... 0.07 freq. 751.23 E(vib) ... 0.06 freq. 764.38 E(vib) ... 0.06 freq. 765.45 E(vib) ... 0.06 freq. 770.68 E(vib) ... 0.05 freq. 770.92 E(vib) ... 0.05 freq. 771.94 E(vib) ... 0.05 freq. 777.79 E(vib) ... 0.05 freq. 796.68 E(vib) ... 0.05 freq. 804.70 E(vib) ... 0.05 freq. 832.24 E(vib) ... 0.04 freq. 846.70 E(vib) ... 0.04 freq. 859.96 E(vib) ... 0.04 freq. 872.95 E(vib) ... 0.04 freq. 900.18 E(vib) ... 0.03 freq. 903.52 E(vib) ... 0.03 freq. 908.93 E(vib) ... 0.03 freq. 914.80 E(vib) ... 0.03 freq. 916.49 E(vib) ... 0.03 freq. 923.14 E(vib) ... 0.03 freq. 933.44 E(vib) ... 0.03 freq. 945.86 E(vib) ... 0.03 freq. 961.57 E(vib) ... 0.03 freq. 981.56 E(vib) ... 0.02 freq. 990.99 E(vib) ... 0.02 freq. 993.23 E(vib) ... 0.02 freq. 1006.33 E(vib) ... 0.02 freq. 1014.24 E(vib) ... 0.02 freq. 1019.47 E(vib) ... 0.02 freq. 1028.77 E(vib) ... 0.02 freq. 1029.34 E(vib) ... 0.02 freq. 1033.62 E(vib) ... 0.02 freq. 1040.92 E(vib) ... 0.02 freq. 1041.10 E(vib) ... 0.02 freq. 1041.83 E(vib) ... 0.02 freq. 1046.02 E(vib) ... 0.02 freq. 1072.93 E(vib) ... 0.02 freq. 1076.57 E(vib) ... 0.02 freq. 1080.70 E(vib) ... 0.02 freq. 1084.66 E(vib) ... 0.02 freq. 1091.12 E(vib) ... 0.02 freq. 1097.64 E(vib) ... 0.02 freq. 1115.95 E(vib) ... 0.01 freq. 1116.39 E(vib) ... 0.01 freq. 1119.79 E(vib) ... 0.01 freq. 1122.72 E(vib) ... 0.01 freq. 1131.39 E(vib) ... 0.01 freq. 1141.92 E(vib) ... 0.01 freq. 1143.22 E(vib) ... 0.01 freq. 1143.65 E(vib) ... 0.01 freq. 1148.87 E(vib) ... 0.01 freq. 1159.58 E(vib) ... 0.01 freq. 1160.37 E(vib) ... 0.01 freq. 1169.34 E(vib) ... 0.01 freq. 1173.58 E(vib) ... 0.01 freq. 1192.44 E(vib) ... 0.01 freq. 1204.82 E(vib) ... 0.01 freq. 1206.20 E(vib) ... 0.01 freq. 1209.00 E(vib) ... 0.01 freq. 1230.55 E(vib) ... 0.01 freq. 1240.82 E(vib) ... 0.01 freq. 1243.80 E(vib) ... 0.01 freq. 1248.64 E(vib) ... 0.01 freq. 1277.10 E(vib) ... 0.01 freq. 1286.09 E(vib) ... 0.01 freq. 1299.02 E(vib) ... 0.01 freq. 1304.80 E(vib) ... 0.01 freq. 1306.58 E(vib) ... 0.01 freq. 1314.82 E(vib) ... 0.01 freq. 1324.17 E(vib) ... 0.01 freq. 1327.12 E(vib) ... 0.01 freq. 1335.24 E(vib) ... 0.01 freq. 1342.33 E(vib) ... 0.01 freq. 1350.23 E(vib) ... 0.01 freq. 1362.62 E(vib) ... 0.01 freq. 1364.92 E(vib) ... 0.01 freq. 1382.32 E(vib) ... 0.01 freq. 1386.57 E(vib) ... 0.00 freq. 1391.44 E(vib) ... 0.00 freq. 1396.43 E(vib) ... 0.00 freq. 1409.05 E(vib) ... 0.00 freq. 1428.44 E(vib) ... 0.00 freq. 1431.83 E(vib) ... 0.00 freq. 1432.59 E(vib) ... 0.00 freq. 1433.57 E(vib) ... 0.00 freq. 1438.71 E(vib) ... 0.00 freq. 1440.74 E(vib) ... 0.00 freq. 1445.46 E(vib) ... 0.00 freq. 1448.42 E(vib) ... 0.00 freq. 1449.25 E(vib) ... 0.00 freq. 1449.73 E(vib) ... 0.00 freq. 1451.03 E(vib) ... 0.00 freq. 1461.47 E(vib) ... 0.00 freq. 1471.66 E(vib) ... 0.00 freq. 1472.96 E(vib) ... 0.00 freq. 1476.77 E(vib) ... 0.00 freq. 1509.85 E(vib) ... 0.00 freq. 1512.98 E(vib) ... 0.00 freq. 1517.21 E(vib) ... 0.00 freq. 1636.43 E(vib) ... 0.00 freq. 1639.12 E(vib) ... 0.00 freq. 1640.65 E(vib) ... 0.00 freq. 1666.46 E(vib) ... 0.00 freq. 1668.55 E(vib) ... 0.00 freq. 1670.82 E(vib) ... 0.00 freq. 1830.03 E(vib) ... 0.00 freq. 1841.02 E(vib) ... 0.00 freq. 1855.40 E(vib) ... 0.00 freq. 3033.21 E(vib) ... 0.00 freq. 3039.56 E(vib) ... 0.00 freq. 3043.59 E(vib) ... 0.00 freq. 3048.80 E(vib) ... 0.00 freq. 3050.64 E(vib) ... 0.00 freq. 3051.65 E(vib) ... 0.00 freq. 3076.07 E(vib) ... 0.00 freq. 3080.70 E(vib) ... 0.00 freq. 3100.06 E(vib) ... 0.00 freq. 3125.87 E(vib) ... 0.00 freq. 3138.44 E(vib) ... 0.00 freq. 3144.33 E(vib) ... 0.00 freq. 3151.91 E(vib) ... 0.00 freq. 3153.22 E(vib) ... 0.00 freq. 3185.37 E(vib) ... 0.00 freq. 3192.74 E(vib) ... 0.00 freq. 3194.38 E(vib) ... 0.00 freq. 3205.08 E(vib) ... 0.00 freq. 3208.12 E(vib) ... 0.00 freq. 3209.85 E(vib) ... 0.00 freq. 3211.16 E(vib) ... 0.00 freq. 3217.25 E(vib) ... 0.00 freq. 3221.18 E(vib) ... 0.00 freq. 3223.40 E(vib) ... 0.00 freq. 3225.77 E(vib) ... 0.00 freq. 3231.45 E(vib) ... 0.00 freq. 3233.95 E(vib) ... 0.00 freq. 3234.10 E(vib) ... 0.00 freq. 3236.63 E(vib) ... 0.00 freq. 3844.48 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -3068.98491006 Eh Zero point energy ... 0.55804005 Eh 350.17 kcal/mol Thermal vibrational correction ... 0.03312605 Eh 20.79 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 -3068.39091142 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03595859 Eh 22.56 kcal/mol Non-thermal (ZPE) correction 0.55804005 Eh 350.17 kcal/mol ----------------------------------------------------------------------- Total correction 0.59399864 Eh 372.74 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -3068.39091142 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -3068.38996721 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: 0.003892 0.003399 0.002541 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 ... 0.05890923 Eh 36.97 kcal/mol Rotational entropy ... 0.01763457 Eh 11.07 kcal/mol Translational entropy ... 0.02138128 Eh 13.42 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09961682 Eh 62.51 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -3068.38996721 Eh Total entropy correction ... -0.09961682 Eh -62.51 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -3068.48958403 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.49532603 Eh 310.82 kcal/mol Timings for individual modules: Sum of individual times ... 9439.581 sec (= 157.326 min) GTO integral calculation ... 8.603 sec (= 0.143 min) 0.1 % SCF iterations ... 80.773 sec (= 1.346 min) 0.9 % Analytical frequency calculation... 9350.205 sec (= 155.837 min) 99.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 37 minutes 26 seconds 443 msec