***************** * 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 = 002_Freq_O-.inp | 1> #Calculationg Frequencies for [FeIV(O)(TMG2dien,CH3CN)]2++e- Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 3300 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 1 6 | 12> Fe 0.15850819139302 0.00777336623061 0.39368541578734 newGTO "def2-TZVPP" end | 13> O 0.26548232190384 -0.00566955155489 2.10501021399001 newGTO "def2-TZVP" end | 14> N 2.24013584492958 -0.00339342066985 -0.07596256495728 newGTO "def2-TZVP" end | 15> N -0.36791169415765 1.92521078620149 -0.13884885699286 newGTO "def2-TZVP" end | 16> N -1.13261180851434 -1.53909335307826 -0.05487530695449 newGTO "def2-TZVP" end | 17> N -0.03618081106259 -0.06718767070589 -2.21721807014757 newGTO "def2-TZVP" end | 18> N -0.00075447494992 4.10474240124528 0.67197484265557 | 19> N -1.50127398788566 2.69479771857318 1.73511409608841 | 20> N -2.71463021160444 -3.00232822369027 0.90451784777603 | 21> N -0.47837339766623 -3.13402306765574 1.49238476277392 | 22> C -0.05095356847945 2.28790487294858 -1.50796038728928 | 23> C -0.63303430539575 1.24580967414907 -2.43952413590823 | 24> C -0.96997068511983 -1.1631194944678 -2.43361584728779 | 25> C -1.9115718849959 -1.3478979576303 -1.2602841132682 | 26> C -0.60802381786237 2.88583880349676 0.73626432034921 | 27> C 1.38030418748787 4.23162890230322 0.28306666816809 | 28> C -0.68434843925287 5.33530721453359 0.98621110838713 | 29> C -1.29977423098016 3.22892425488298 3.05948333841325 | 30> C -2.57414164550817 1.74358681535434 1.61929050094845 | 31> C 1.16153883184392 -0.2419271231472 -3.01593119859912 | 32> C -1.44328611095941 -2.52400487926762 0.76291104670381 | 33> C -3.86157497713603 -2.13177989300801 0.90913352599538 | 34> C -2.99732920379529 -4.40951078946465 1.03666957911006 | 35> C -0.70313954334964 -3.58206790241674 2.84335745116059 | 36> C 0.89244193768137 -3.17003682252362 1.05800807933446 | 37> H 1.03825458535983 2.36465807618367 -1.67794963884432 | 38> H -0.47925473427892 3.27365347020392 -1.75910769722057 | 39> H -1.71435649833362 1.18195525164195 -2.24753106964571 | 40> H -0.50335974066949 1.56333291567194 -3.49475314411927 | 41> H -0.37912601963995 -2.08550721871637 -2.54749712594754 | 42> H -1.55000636485756 -1.02397488352982 -3.37054276262954 | 43> H -2.58366696159163 -0.47468050070077 -1.17008589859098 | 44> H -2.55408000857458 -2.22025642676426 -1.46700954247114 | 45> H 1.87005815698209 3.24835698934583 0.30928148653357 | 46> H 1.90012141676424 4.89043595133697 1.00168466964552 | 47> H 1.49927775459654 4.66682906641992 -0.72677086171461 | 48> H -1.76169378546481 5.15015404889367 1.09879483176703 | 49> H -0.54002420287276 6.05432488942027 0.15854618512188 | 50> H -0.30323519970408 5.80202143266173 1.91366243467806 | 51> H -0.32520141688056 3.73062599858875 3.12437999604084 | 52> H -1.30885651971008 2.39869162265383 3.78911417959654 | 53> H -2.09271818581444 3.94636069648467 3.33928154357068 | 54> H -2.78205806238299 1.54180947453612 0.55999861015827 | 55> H -3.48072321346672 2.16446840282497 2.08957717921272 | 56> H -2.32243940333548 0.79263697653376 2.12153527682565 | 57> H 0.92470391840967 -0.29095554434896 -4.10077549611193 | 58> H 1.67860845192428 -1.17044627567938 -2.72641932067611 | 59> H 1.85357002613407 0.59802717059134 -2.85490982153461 | 60> H -3.54147903377438 -1.08549841421693 1.00732833309725 | 61> H -4.50161468926496 -2.3775050814146 1.77690307881171 | 62> H -4.47491979137414 -2.2348399714016 -0.00539358482514 | 63> H -2.08821181521707 -4.99714917202796 0.84855619966745 | 64> H -3.75776496146714 -4.70132588929921 0.28885944654154 | 65> H -3.38988920457368 -4.66800735653109 2.03820997091272 | 66> H -1.72077755287059 -3.32485861896763 3.16636358703665 | 67> H 0.00998904673069 -3.07589684305823 3.51850046474006 | 68> H -0.55854371698921 -4.67382193646067 2.94237861006981 | 69> H 0.94507366081677 -3.01974313062357 -0.02977211944619 | 70> H 1.32109317447042 -4.15858957775963 1.30358447572573 | 71> H 1.4984625685746 -2.39297287799064 1.55585149085345 | 72> C 3.36133148299743 0.1177761064084 -0.30001338566942 | 73> C 4.76026147359937 0.26969627273807 -0.59942142644162 | 74> H 5.18239130077344 -0.70370756720323 -0.89985813025707 | 75> H 4.88903540996889 0.98681751105865 -1.42729819578426 | 76> H 5.29862423219685 0.64053795083107 0.28833203595709 | 77> * | 78> | 79> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Fe 0.158508 0.007773 0.393685 O 0.265482 -0.005670 2.105010 N 2.240136 -0.003393 -0.075963 N -0.367912 1.925211 -0.138849 N -1.132612 -1.539093 -0.054875 N -0.036181 -0.067188 -2.217218 N -0.000754 4.104742 0.671975 N -1.501274 2.694798 1.735114 N -2.714630 -3.002328 0.904518 N -0.478373 -3.134023 1.492385 C -0.050954 2.287905 -1.507960 C -0.633034 1.245810 -2.439524 C -0.969971 -1.163119 -2.433616 C -1.911572 -1.347898 -1.260284 C -0.608024 2.885839 0.736264 C 1.380304 4.231629 0.283067 C -0.684348 5.335307 0.986211 C -1.299774 3.228924 3.059483 C -2.574142 1.743587 1.619291 C 1.161539 -0.241927 -3.015931 C -1.443286 -2.524005 0.762911 C -3.861575 -2.131780 0.909134 C -2.997329 -4.409511 1.036670 C -0.703140 -3.582068 2.843357 C 0.892442 -3.170037 1.058008 H 1.038255 2.364658 -1.677950 H -0.479255 3.273653 -1.759108 H -1.714356 1.181955 -2.247531 H -0.503360 1.563333 -3.494753 H -0.379126 -2.085507 -2.547497 H -1.550006 -1.023975 -3.370543 H -2.583667 -0.474681 -1.170086 H -2.554080 -2.220256 -1.467010 H 1.870058 3.248357 0.309281 H 1.900121 4.890436 1.001685 H 1.499278 4.666829 -0.726771 H -1.761694 5.150154 1.098795 H -0.540024 6.054325 0.158546 H -0.303235 5.802021 1.913662 H -0.325201 3.730626 3.124380 H -1.308857 2.398692 3.789114 H -2.092718 3.946361 3.339282 H -2.782058 1.541809 0.559999 H -3.480723 2.164468 2.089577 H -2.322439 0.792637 2.121535 H 0.924704 -0.290956 -4.100775 H 1.678608 -1.170446 -2.726419 H 1.853570 0.598027 -2.854910 H -3.541479 -1.085498 1.007328 H -4.501615 -2.377505 1.776903 H -4.474920 -2.234840 -0.005394 H -2.088212 -4.997149 0.848556 H -3.757765 -4.701326 0.288859 H -3.389889 -4.668007 2.038210 H -1.720778 -3.324859 3.166364 H 0.009989 -3.075897 3.518500 H -0.558544 -4.673822 2.942379 H 0.945074 -3.019743 -0.029772 H 1.321093 -4.158590 1.303584 H 1.498463 -2.392973 1.555851 C 3.361331 0.117776 -0.300013 C 4.760261 0.269696 -0.599421 H 5.182391 -0.703708 -0.899858 H 4.889035 0.986818 -1.427298 H 5.298624 0.640538 0.288332 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Fe 26.0000 0 55.850 0.299537 0.014690 0.743958 1 O 8.0000 0 15.999 0.501689 -0.010714 3.977893 2 N 7.0000 0 14.007 4.233243 -0.006413 -0.143548 3 N 7.0000 0 14.007 -0.695252 3.638121 -0.262386 4 N 7.0000 0 14.007 -2.140326 -2.908465 -0.103699 5 N 7.0000 0 14.007 -0.068372 -0.126966 -4.189935 6 N 7.0000 0 14.007 -0.001426 7.756839 1.269848 7 N 7.0000 0 14.007 -2.836997 5.092430 3.278890 8 N 7.0000 0 14.007 -5.129908 -5.673578 1.709291 9 N 7.0000 0 14.007 -0.903995 -5.922445 2.820198 10 C 6.0000 0 12.011 -0.096288 4.323514 -2.849632 11 C 6.0000 0 12.011 -1.196261 2.354239 -4.610033 12 C 6.0000 0 12.011 -1.832979 -2.197977 -4.598867 13 C 6.0000 0 12.011 -3.612347 -2.547158 -2.381592 14 C 6.0000 0 12.011 -1.148998 5.453445 1.391338 15 C 6.0000 0 12.011 2.608397 7.996620 0.534918 16 C 6.0000 0 12.011 -1.293231 10.082269 1.863669 17 C 6.0000 0 12.011 -2.456217 6.101783 5.781586 18 C 6.0000 0 12.011 -4.864423 3.294902 3.060016 19 C 6.0000 0 12.011 2.194990 -0.457176 -5.699284 20 C 6.0000 0 12.011 -2.727415 -4.769678 1.441693 21 C 6.0000 0 12.011 -7.297319 -4.028480 1.718013 22 C 6.0000 0 12.011 -5.664131 -8.332768 1.959022 23 C 6.0000 0 12.011 -1.328741 -6.769127 5.373167 24 C 6.0000 0 12.011 1.686471 -5.990501 1.999346 25 H 1.0000 0 1.008 1.962017 4.468556 -3.170865 26 H 1.0000 0 1.008 -0.905660 6.186309 -3.324232 27 H 1.0000 0 1.008 -3.239664 2.233572 -4.247218 28 H 1.0000 0 1.008 -0.951212 2.954271 -6.604126 29 H 1.0000 0 1.008 -0.716444 -3.941037 -4.814072 30 H 1.0000 0 1.008 -2.929088 -1.935032 -6.369403 31 H 1.0000 0 1.008 -4.882423 -0.897016 -2.211142 32 H 1.0000 0 1.008 -4.826512 -4.195677 -2.772246 33 H 1.0000 0 1.008 3.533898 6.138505 0.584457 34 H 1.0000 0 1.008 3.590709 9.241585 1.892910 35 H 1.0000 0 1.008 2.833224 8.819029 -1.373398 36 H 1.0000 0 1.008 -3.329119 9.732381 2.076421 37 H 1.0000 0 1.008 -1.020498 11.441016 0.299609 38 H 1.0000 0 1.008 -0.573031 10.964232 3.616298 39 H 1.0000 0 1.008 -0.614542 7.049861 5.904223 40 H 1.0000 0 1.008 -2.473380 4.532870 7.160388 41 H 1.0000 0 1.008 -3.954664 7.457541 6.310328 42 H 1.0000 0 1.008 -5.257328 2.913598 1.058244 43 H 1.0000 0 1.008 -6.577614 4.090253 3.948729 44 H 1.0000 0 1.008 -4.388774 1.497867 4.009121 45 H 1.0000 0 1.008 1.747437 -0.549826 -7.749343 46 H 1.0000 0 1.008 3.172110 -2.211823 -5.152186 47 H 1.0000 0 1.008 3.502740 1.130108 -5.394998 48 H 1.0000 0 1.008 -6.692425 -2.051295 1.903575 49 H 1.0000 0 1.008 -8.506819 -4.492833 3.357860 50 H 1.0000 0 1.008 -8.456373 -4.223235 -0.010192 51 H 1.0000 0 1.008 -3.946148 -9.443243 1.603539 52 H 1.0000 0 1.008 -7.101147 -8.884218 0.545865 53 H 1.0000 0 1.008 -6.405962 -8.821255 3.851659 54 H 1.0000 0 1.008 -3.251798 -6.283072 5.983560 55 H 1.0000 0 1.008 0.018877 -5.812603 6.649002 56 H 1.0000 0 1.008 -1.055495 -8.832243 5.560290 57 H 1.0000 0 1.008 1.785930 -5.706488 -0.056261 58 H 1.0000 0 1.008 2.496504 -7.858595 2.463418 59 H 1.0000 0 1.008 2.831684 -4.522063 2.940133 60 C 6.0000 0 12.011 6.351996 0.222565 -0.566943 61 C 6.0000 0 12.011 8.995591 0.509652 -1.132742 62 H 1.0000 0 1.008 9.793300 -1.329815 -1.700485 63 H 1.0000 0 1.008 9.238938 1.864815 -2.697203 64 H 1.0000 0 1.008 10.012949 1.210441 0.544869 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.714717685679 0.00000000 0.00000000 N 1 2 0 2.133979290180 99.13428979 0.00000000 N 1 2 3 2.058464696587 106.34673548 255.19578206 N 1 2 3 2.064217581422 104.47864112 128.72829261 N 1 2 3 2.619225071964 177.80057576 107.83932148 N 4 1 2 2.354272192526 137.16962100 32.10285006 N 7 4 1 2.317275963084 59.58464778 284.68052941 N 5 1 2 2.358871285093 142.74508424 14.31488462 N 9 5 1 2.315982638009 59.39808971 293.92379095 C 4 1 2 1.451370330545 114.89586972 158.76523455 C 6 1 2 1.459320426832 99.00393340 138.10681805 C 6 1 2 1.455973244664 102.55459677 21.86235358 C 5 1 2 1.447875985826 114.73764769 149.90769128 C 4 1 2 1.321470049876 123.52368257 357.71449997 C 7 4 1 1.440372445386 97.93760510 73.20368750 C 7 4 1 1.442336610655 142.27622547 227.78432248 C 8 7 4 1.442167534942 96.05554815 148.90510999 C 8 7 4 1.438493065109 148.03264080 315.69345570 C 6 1 2 1.450175465523 119.41145110 258.79898022 C 5 1 2 1.317324469085 124.95174263 341.81028695 C 9 5 1 1.439915968284 99.23504392 81.98846546 C 9 5 1 1.441369339795 140.75320710 235.31517011 C 10 9 5 1.440968840388 96.02976204 148.81529257 C 10 9 5 1.438441787936 147.66692021 313.39731427 H 11 4 1 1.105061899733 112.19244060 291.40937867 H 11 4 1 1.103728751506 110.67638026 172.49747720 H 12 6 1 1.100089273517 108.85690944 279.22442089 H 12 6 1 1.109569628917 110.76589229 161.47029025 H 13 6 1 1.101301719875 107.56076116 268.67090741 H 13 6 1 1.110691071907 111.46972314 151.27136020 H 14 5 1 1.105602205588 111.31080398 296.79571434 H 14 5 1 1.102978418018 111.40718503 177.94693434 H 16 7 4 1.098803814222 110.00420419 329.02579290 H 16 7 4 1.104829630195 109.14923103 210.74369493 H 16 7 4 1.106040564029 112.60154716 90.84753119 H 17 7 4 1.098922101207 110.07289278 18.47808310 H 17 7 4 1.105823280280 109.25798495 259.66254939 H 17 7 4 1.105999740236 112.29676570 139.91316117 H 18 8 7 1.098047533484 110.33469149 337.62865066 H 18 8 7 1.105318902395 109.07786162 218.96621211 H 18 8 7 1.105333523809 111.87710919 99.13030429 H 19 8 7 1.098199727539 109.89903918 3.50579692 H 19 8 7 1.104627090826 109.01896641 244.12013911 H 19 8 7 1.104495101648 111.26912377 124.18109386 H 20 6 1 1.111477265693 111.52462517 177.98139878 H 20 6 1 1.101510751690 110.15195276 57.28803407 H 20 6 1 1.100162839453 110.29866210 298.10317448 H 22 9 5 1.098548390359 110.12131520 330.30340998 H 22 9 5 1.105918486198 109.21839837 211.78237498 H 22 9 5 1.105971553584 112.50416621 92.01105512 H 23 9 5 1.098726507554 110.13100145 19.67495370 H 23 9 5 1.105729889444 109.30094523 260.95170545 H 23 9 5 1.106348492026 112.37695707 141.25289243 H 24 10 9 1.098215232879 110.33236052 338.88422656 H 24 10 9 1.104798450446 109.25626422 220.14243293 H 24 10 9 1.105730533975 111.75044956 100.36708390 H 25 10 9 1.099374391627 109.93740417 5.06153992 H 25 10 9 1.105118183341 108.96156824 245.81284357 H 25 10 9 1.104054999243 111.67297797 126.03547229 C 3 1 2 1.149765403627 173.49590952 282.00176031 C 61 3 1 1.438655633021 179.22437994 258.36924355 H 62 61 3 1.102710678103 109.61672288 280.54434628 H 62 61 3 1.102826161440 109.78183332 40.18798058 H 62 61 3 1.102480938636 110.04593533 160.39383667 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Fe 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.240346822925 0.00000000 0.00000000 N 1 2 0 4.032636433899 99.13428979 0.00000000 N 1 2 3 3.889934532894 106.34673548 255.19578206 N 1 2 3 3.900805909713 104.47864112 128.72829261 N 1 2 3 4.949618069111 177.80057576 107.83932148 N 4 1 2 4.448929688581 137.16962100 32.10285006 N 7 4 1 4.379016946947 59.58464778 284.68052941 N 5 1 2 4.457620713996 142.74508424 14.31488462 N 9 5 1 4.376572916754 59.39808971 293.92379095 C 4 1 2 2.742692443628 114.89586972 158.76523455 C 6 1 2 2.757715948349 99.00393340 138.10681805 C 6 1 2 2.751390690732 102.55459677 21.86235358 C 5 1 2 2.736089089092 114.73764769 149.90769128 C 4 1 2 2.497216488446 123.52368257 357.71449997 C 7 4 1 2.721909452627 97.93760510 73.20368750 C 7 4 1 2.725621187066 142.27622547 227.78432248 C 8 7 4 2.725301680272 96.05554815 148.90510999 C 8 7 4 2.718357938600 148.03264080 315.69345570 C 6 1 2 2.740434475970 119.41145110 258.79898022 C 5 1 2 2.489382476084 124.95174263 341.81028695 C 9 5 1 2.721046835917 99.23504392 81.98846546 C 9 5 1 2.723793310043 140.75320710 235.31517011 C 10 9 5 2.723036475847 96.02976204 148.81529257 C 10 9 5 2.718261038787 147.66692021 313.39731427 H 11 4 1 2.088264351526 112.19244060 291.40937867 H 11 4 1 2.085745066482 110.67638026 172.49747720 H 12 6 1 2.078867449811 108.85690944 279.22442089 H 12 6 1 2.096782725169 110.76589229 161.47029025 H 13 6 1 2.081158641380 107.56076116 268.67090741 H 13 6 1 2.098901945295 111.46972314 151.27136020 H 14 5 1 2.089285381621 111.31080398 296.79571434 H 14 5 1 2.084327141680 111.40718503 177.94693434 H 16 7 4 2.076438283787 110.00420419 329.02579290 H 16 7 4 2.087825425710 109.14923103 210.74369493 H 16 7 4 2.090113759022 112.60154716 90.84753119 H 17 7 4 2.076661813794 110.07289278 18.47808310 H 17 7 4 2.089703152244 109.25798495 259.66254939 H 17 7 4 2.090036613233 112.29676570 139.91316117 H 18 8 7 2.075009120313 110.33469149 337.62865066 H 18 8 7 2.088750016174 109.07786162 218.96621211 H 18 8 7 2.088777646641 111.87710919 99.13030429 H 19 8 7 2.075296725396 109.89903918 3.50579692 H 19 8 7 2.087442681771 109.01896641 244.12013911 H 19 8 7 2.087193258372 111.26912377 124.18109386 H 20 6 1 2.100387636240 111.52462517 177.98139878 H 20 6 1 2.081553654263 110.15195276 57.28803407 H 20 6 1 2.079006469282 110.29866210 298.10317448 H 22 9 5 2.075955602638 110.12131520 330.30340998 H 22 9 5 2.089883065355 109.21839837 211.78237498 H 22 9 5 2.089983348181 112.50416621 92.01105512 H 23 9 5 2.076292195357 110.13100145 19.67495370 H 23 9 5 2.089526669140 109.30094523 260.95170545 H 23 9 5 2.090695658606 112.37695707 141.25289243 H 24 10 9 2.075326026242 110.33236052 338.88422656 H 24 10 9 2.087766504523 109.25626422 220.14243293 H 24 10 9 2.089527887127 111.75044956 100.36708390 H 25 10 9 2.077516518821 109.93740417 5.06153992 H 25 10 9 2.088370712130 108.96156824 245.81284357 H 25 10 9 2.086361585357 111.67297797 126.03547229 C 3 1 2 2.172741731112 173.49590952 282.00176031 C 61 3 1 2.718665147432 179.22437994 258.36924355 H 62 61 3 2.083821186565 109.61672288 280.54434628 H 62 61 3 2.084039418445 109.78183332 40.18798058 H 62 61 3 2.083387041891 110.04593533 160.39383667 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Fe : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8N basis set group => 4 Atom 9N basis set group => 4 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 Atom 53H basis set group => 6 Atom 54H basis set group => 6 Atom 55H basis set group => 6 Atom 56H basis set group => 6 Atom 57H basis set group => 6 Atom 58H basis set group => 6 Atom 59H basis set group => 6 Atom 60C basis set group => 5 Atom 61C basis set group => 5 Atom 62H basis set group => 6 Atom 63H basis set group => 6 Atom 64H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Fe : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Fe basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7N basis set group => 3 Atom 8N basis set group => 3 Atom 9N basis set group => 3 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23C basis set group => 4 Atom 24C basis set group => 4 Atom 25H basis set group => 5 Atom 26H basis set group => 5 Atom 27H basis set group => 5 Atom 28H basis set group => 5 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37H basis set group => 5 Atom 38H basis set group => 5 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41H basis set group => 5 Atom 42H basis set group => 5 Atom 43H basis set group => 5 Atom 44H basis set group => 5 Atom 45H basis set group => 5 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51H basis set group => 5 Atom 52H basis set group => 5 Atom 53H basis set group => 5 Atom 54H basis set group => 5 Atom 55H basis set group => 5 Atom 56H basis set group => 5 Atom 57H basis set group => 5 Atom 58H basis set group => 5 Atom 59H basis set group => 5 Atom 60C basis set group => 4 Atom 61C basis set group => 4 Atom 62H basis set group => 5 Atom 63H basis set group => 5 Atom 64H basis set group => 5 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 543 # of primitive gaussian functions ... 997 # of contracted shells ... 275 # of contracted basis functions ... 589 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 963 # of primitive gaussian functions ... 2535 # of contracted shells ... 603 # of contracted aux-basis functions ... 1781 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.02 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 ( 0.006 sec) 29583 of 37950 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.005 sec) Storage of shell pair data ... done ( 0.022 sec) Shell pair data done in ( 0.033 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.289 sec ( 0.021 min) One electron matrix time ... 0.400 sec ( 0.007 min) = 31.0% Schwartz matrix evaluation time ... 0.432 sec ( 0.007 min) = 33.5% Two index repulsion integral time ... 0.106 sec ( 0.002 min) = 8.2% Cholesky decomposition of V ... 0.287 sec ( 0.005 min) = 22.3% 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 .... 1781 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 002_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 1 Multiplicity Mult .... 6 Number of Electrons NEL .... 229 Basis Dimension Dim .... 589 Nuclear Repulsion ENuc .... 3534.3007407676 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.016e-04 Time for diagonalization ... 0.062 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.060 sec Total time needed ... 0.123 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) ... 76568 ( 0.0 sec) # of grid points (after weights+screening) ... 66384 ( 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 ... 66384 Total number of batches ... 1070 Average number of points per batch ... 62 Average number of grid points per atom ... 1021 Average number of shells per batch ... 179.19 (65.16%) Average number of basis functions per batch ... 387.57 (65.80%) Average number of large shells per batch ... 119.44 (66.66%) Average number of large basis fcns per batch ... 261.56 (67.49%) Maximum spatial batch extension ... 14.13, 11.84, 14.69 au Average spatial batch extension ... 0.14, 0.14, 0.13 au Time for grid setup = 0.380 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 229.979754137 EX = -186.945119173 EC = -8.032832156 EX+EC = -194.977951328 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.2 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) ... 28194 ( 0.0 sec) # of grid points (after weights+screening) ... 24695 ( 0.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 24695 Total number of batches ... 419 Average number of points per batch ... 58 Average number of grid points per atom ... 380 Average number of shells per batch ... 186.36 (67.77%) Average number of basis functions per batch ... 408.21 (69.31%) Average number of large shells per batch ... 126.57 (67.92%) Average number of large basis fcns per batch ... 279.64 (68.50%) Maximum spatial batch extension ... 10.32, 8.27, 14.91 au Average spatial batch extension ... 0.19, 0.18, 0.21 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 36178 ( 0.0 sec) # of grid points (after weights+screening) ... 31597 ( 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 ... 31597 Total number of batches ... 526 Average number of points per batch ... 60 Average number of grid points per atom ... 486 Average number of shells per batch ... 185.97 (67.63%) Average number of basis functions per batch ... 406.68 (69.05%) Average number of large shells per batch ... 124.65 (67.03%) Average number of large basis fcns per batch ... 276.41 (67.97%) Maximum spatial batch extension ... 9.90, 9.26, 14.50 au Average spatial batch extension ... 0.17, 0.16, 0.20 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 66124 ( 0.0 sec) # of grid points (after weights+screening) ... 57526 ( 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 ... 57526 Total number of batches ... 931 Average number of points per batch ... 61 Average number of grid points per atom ... 885 Average number of shells per batch ... 181.27 (65.92%) Average number of basis functions per batch ... 393.07 (66.73%) Average number of large shells per batch ... 119.80 (66.09%) Average number of large basis fcns per batch ... 263.67 (67.08%) Maximum spatial batch extension ... 13.12, 10.59, 13.92 au Average spatial batch extension ... 0.14, 0.13, 0.14 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.213 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Fe used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.3s) GEPOL surface points ... 2297 GEPOL Volume ... 3509.9136 GEPOL Surface-area ... 1501.1523 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.3s) Overall time for CPCM initialization ... 0.7s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** 0 -2443.4707982585 0.000000000000 0.04401235 0.00034067 0.2224259 0.118906970 1 -2443.9361114882 -0.465313229743 0.03218260 0.00034203 0.1472105 0.079956871 2 -2444.1863346420 -0.250223153771 0.03567958 0.00044060 0.0915471 0.041712150 3 -2444.2580915479 -0.071756905903 0.04441681 0.00044468 0.0621000 0.026605703 4 -2444.2690389933 -0.010947445426 0.02451430 0.00027355 0.0320925 0.016919886 5 -2444.3005460699 -0.031507076589 0.02232069 0.00016375 0.0178782 0.007992859 6 -2444.3080473850 -0.007501315095 0.01990505 0.00023686 0.0117689 0.006336241 7 -2444.3188312300 -0.010783845033 0.01458161 0.00015697 0.0207176 0.007702074 8 -2444.3217718663 -0.002940636226 0.00782579 0.00011311 0.0045989 0.004380557 9 -2444.3222150716 -0.000443205339 0.00848248 0.00009392 0.0104848 0.004677379 10 -2444.3232645785 -0.001049506850 0.00280203 0.00004658 0.0035509 0.002995323 11 -2444.3241532643 -0.000888685811 0.00079388 0.00001388 0.0008801 0.000682445 12 -2444.3241840762 -0.000030811946 0.00095482 0.00000979 0.0007134 0.000527851 13 -2444.3242165472 -0.000032470944 0.00065767 0.00000518 0.0003827 0.000206172 14 -2444.3242152433 0.000001303849 0.00028141 0.00000325 0.0004606 0.000248536 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 15 -2444.32422092 -0.0000056724 0.000175 0.000175 0.000184 0.000002 *** Restarting incremental Fock matrix formation *** 16 -2444.32423006 -0.0000091462 0.000225 0.001197 0.000448 0.000003 17 -2444.32422468 0.0000053856 0.000972 0.000827 0.000360 0.000002 18 -2444.32423029 -0.0000056133 0.000096 0.000182 0.000137 0.000002 19 -2444.32422945 0.0000008368 0.000094 0.000140 0.000099 0.000001 20 -2444.32423059 -0.0000011387 0.000025 0.000065 0.000058 0.000001 21 -2444.32423055 0.0000000403 0.000049 0.000050 0.000043 0.000000 22 -2444.32423067 -0.0000001227 0.000011 0.000025 0.000024 0.000000 23 -2444.32423063 0.0000000441 0.000019 0.000018 0.000014 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 24 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) ... 300124 ( 0.0 sec) # of grid points (after weights+screening) ... 253700 ( 0.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.8 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 253700 Total number of batches ... 4001 Average number of points per batch ... 63 Average number of grid points per atom ... 3903 Average number of shells per batch ... 170.60 (62.04%) Average number of basis functions per batch ... 365.40 (62.04%) Average number of large shells per batch ... 109.96 (64.46%) Average number of large basis fcns per batch ... 240.40 (65.79%) Maximum spatial batch extension ... 14.11, 13.57, 14.44 au Average spatial batch extension ... 0.09, 0.09, 0.09 au Final grid set up in 1.8 sec Final integration ... done ( 1.3 sec) Change in XC energy ... 0.000926805 Integrated number of electrons ... 228.999887130 Previous integrated no of electrons ... 229.004292642 Old exchange energy = -25.148387976 Eh New exchange energy = -25.148047932 Eh Exchange energy change after final integration = 0.000340043 Eh Total energy after final integration = -2444.322963835 Eh Final COS-X integration done in = 12.670 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2444.32296383 Eh -66513.40932 eV Components: Nuclear Repulsion : 3534.30074077 Eh 96173.21251 eV Electronic Energy : -5978.62370460 Eh -162686.62183 eV One Electron Energy: -10367.39716938 Eh -282111.21924 eV Two Electron Energy: 4388.77346478 Eh 119424.59741 eV CPCM Dielectric : -0.08149734 Eh -2.21766 eV Virial components: Potential Energy : -4878.22471687 Eh -132743.24308 eV Kinetic Energy : 2433.90175304 Eh 66229.83376 eV Virial Ratio : 2.00428169 DFT components: N(Alpha) : 116.999941796255 electrons N(Beta) : 111.999945333842 electrons N(Total) : 228.999887130098 electrons E(X) : -188.647627916407 Eh E(C) : -9.377776961164 Eh E(XC) : -198.025404877570 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -1.03497844 Charge-correction : 0.00162324 Eh 0.04417 eV Free-energy (cav+disp) : 0.00663626 Eh 0.18058 eV Corrected G(solv) : -2444.31470433 Eh -66513.18457 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4073e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6715e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.3758e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.7739e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (002_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (002_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (002_Freq_O-.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 8.770306 Ideal value S*(S+1) for S=2.5 : 8.750000 Deviation : 0.020306 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -255.402019 -6949.8423 1 1.0000 -29.897168 -813.5433 2 1.0000 -25.801413 -702.0921 3 1.0000 -25.799793 -702.0480 4 1.0000 -25.788778 -701.7483 5 1.0000 -18.868421 -513.4358 6 1.0000 -14.205869 -386.5613 7 1.0000 -14.205411 -386.5489 8 1.0000 -14.203906 -386.5079 9 1.0000 -14.203768 -386.5042 10 1.0000 -14.192360 -386.1937 11 1.0000 -14.172952 -385.6656 12 1.0000 -14.151169 -385.0729 13 1.0000 -14.151003 -385.0684 14 1.0000 -10.154682 -276.3229 15 1.0000 -10.153828 -276.2997 16 1.0000 -10.125981 -275.5420 17 1.0000 -10.084353 -274.4092 18 1.0000 -10.069636 -274.0087 19 1.0000 -10.069412 -274.0026 20 1.0000 -10.069245 -273.9981 21 1.0000 -10.068806 -273.9861 22 1.0000 -10.068253 -273.9711 23 1.0000 -10.068137 -273.9679 24 1.0000 -10.067469 -273.9498 25 1.0000 -10.066672 -273.9281 26 1.0000 -10.066577 -273.9255 27 1.0000 -10.066341 -273.9191 28 1.0000 -10.063157 -273.8324 29 1.0000 -10.062776 -273.8220 30 1.0000 -10.059218 -273.7252 31 1.0000 -3.490811 -94.9898 32 1.0000 -2.292527 -62.3828 33 1.0000 -2.288636 -62.2770 34 1.0000 -2.268112 -61.7185 35 1.0000 -0.977557 -26.6007 36 1.0000 -0.976529 -26.5727 37 1.0000 -0.918579 -24.9958 38 1.0000 -0.914398 -24.8820 39 1.0000 -0.898761 -24.4565 40 1.0000 -0.897650 -24.4263 41 1.0000 -0.868821 -23.6418 42 1.0000 -0.863749 -23.5038 43 1.0000 -0.815113 -22.1804 44 1.0000 -0.752092 -20.4655 45 1.0000 -0.741373 -20.1738 46 1.0000 -0.726282 -19.7631 47 1.0000 -0.703808 -19.1516 48 1.0000 -0.702848 -19.1255 49 1.0000 -0.690973 -18.8023 50 1.0000 -0.690335 -18.7850 51 1.0000 -0.679386 -18.4870 52 1.0000 -0.678372 -18.4594 53 1.0000 -0.636265 -17.3136 54 1.0000 -0.631679 -17.1889 55 1.0000 -0.626745 -17.0546 56 1.0000 -0.596674 -16.2363 57 1.0000 -0.558381 -15.1943 58 1.0000 -0.529797 -14.4165 59 1.0000 -0.528466 -14.3803 60 1.0000 -0.512753 -13.9527 61 1.0000 -0.509436 -13.8625 62 1.0000 -0.505948 -13.7675 63 1.0000 -0.504819 -13.7368 64 1.0000 -0.499337 -13.5877 65 1.0000 -0.482860 -13.1393 66 1.0000 -0.479371 -13.0444 67 1.0000 -0.466315 -12.6891 68 1.0000 -0.457081 -12.4378 69 1.0000 -0.456213 -12.4142 70 1.0000 -0.450298 -12.2532 71 1.0000 -0.448105 -12.1936 72 1.0000 -0.447858 -12.1868 73 1.0000 -0.446593 -12.1524 74 1.0000 -0.443692 -12.0735 75 1.0000 -0.438421 -11.9300 76 1.0000 -0.432894 -11.7796 77 1.0000 -0.432225 -11.7614 78 1.0000 -0.428606 -11.6630 79 1.0000 -0.419256 -11.4085 80 1.0000 -0.413027 -11.2390 81 1.0000 -0.395809 -10.7705 82 1.0000 -0.394226 -10.7274 83 1.0000 -0.386826 -10.5261 84 1.0000 -0.386592 -10.5197 85 1.0000 -0.383435 -10.4338 86 1.0000 -0.381716 -10.3870 87 1.0000 -0.378103 -10.2887 88 1.0000 -0.376377 -10.2417 89 1.0000 -0.374954 -10.2030 90 1.0000 -0.373635 -10.1671 91 1.0000 -0.369463 -10.0536 92 1.0000 -0.365105 -9.9350 93 1.0000 -0.364311 -9.9134 94 1.0000 -0.363587 -9.8937 95 1.0000 -0.360666 -9.8142 96 1.0000 -0.359855 -9.7921 97 1.0000 -0.357280 -9.7221 98 1.0000 -0.354756 -9.6534 99 1.0000 -0.349976 -9.5233 100 1.0000 -0.344714 -9.3801 101 1.0000 -0.340989 -9.2788 102 1.0000 -0.335553 -9.1309 103 1.0000 -0.331237 -9.0134 104 1.0000 -0.329198 -8.9579 105 1.0000 -0.312899 -8.5144 106 1.0000 -0.306350 -8.3362 107 1.0000 -0.280583 -7.6351 108 1.0000 -0.262910 -7.1541 109 1.0000 -0.237676 -6.4675 110 1.0000 -0.229963 -6.2576 111 1.0000 -0.228586 -6.2201 112 1.0000 -0.223974 -6.0946 113 1.0000 -0.219627 -5.9764 114 1.0000 -0.210946 -5.7401 115 1.0000 -0.199920 -5.4401 116 1.0000 -0.170822 -4.6483 117 0.0000 -0.017931 -0.4879 118 0.0000 -0.012787 -0.3479 119 0.0000 -0.006070 -0.1652 120 0.0000 -0.004707 -0.1281 121 0.0000 0.019001 0.5170 122 0.0000 0.032338 0.8800 123 0.0000 0.039953 1.0872 124 0.0000 0.052682 1.4336 125 0.0000 0.058596 1.5945 126 0.0000 0.059406 1.6165 127 0.0000 0.068304 1.8586 128 0.0000 0.075276 2.0484 129 0.0000 0.083266 2.2658 130 0.0000 0.084644 2.3033 131 0.0000 0.087811 2.3894 132 0.0000 0.091958 2.5023 133 0.0000 0.095840 2.6079 134 0.0000 0.100988 2.7480 135 0.0000 0.101322 2.7571 136 0.0000 0.106412 2.8956 137 0.0000 0.109537 2.9807 138 0.0000 0.110161 2.9976 139 0.0000 0.111853 3.0437 140 0.0000 0.117597 3.2000 141 0.0000 0.118949 3.2368 142 0.0000 0.121266 3.2998 143 0.0000 0.123141 3.3508 144 0.0000 0.124884 3.3983 145 0.0000 0.126557 3.4438 146 0.0000 0.129924 3.5354 147 0.0000 0.131878 3.5886 148 0.0000 0.134592 3.6624 149 0.0000 0.138224 3.7613 150 0.0000 0.141559 3.8520 151 0.0000 0.143082 3.8934 152 0.0000 0.147643 4.0176 153 0.0000 0.149225 4.0606 154 0.0000 0.150750 4.1021 155 0.0000 0.155826 4.2402 156 0.0000 0.157834 4.2949 157 0.0000 0.159581 4.3424 158 0.0000 0.162108 4.4112 159 0.0000 0.164189 4.4678 160 0.0000 0.169035 4.5997 161 0.0000 0.171307 4.6615 162 0.0000 0.176587 4.8052 163 0.0000 0.186439 5.0733 164 0.0000 0.188372 5.1259 165 0.0000 0.189117 5.1461 166 0.0000 0.192176 5.2294 167 0.0000 0.196069 5.3353 168 0.0000 0.201418 5.4809 169 0.0000 0.204750 5.5715 170 0.0000 0.207206 5.6384 171 0.0000 0.214392 5.8339 172 0.0000 0.222092 6.0434 173 0.0000 0.230302 6.2668 174 0.0000 0.232622 6.3300 175 0.0000 0.235408 6.4058 176 0.0000 0.250112 6.8059 177 0.0000 0.255955 6.9649 178 0.0000 0.259060 7.0494 179 0.0000 0.271951 7.4002 180 0.0000 0.287276 7.8172 181 0.0000 0.296155 8.0588 182 0.0000 0.306970 8.3531 183 0.0000 0.310545 8.4504 184 0.0000 0.321153 8.7390 185 0.0000 0.330123 8.9831 186 0.0000 0.343251 9.3403 187 0.0000 0.353306 9.6139 188 0.0000 0.361453 9.8356 189 0.0000 0.369748 10.0614 190 0.0000 0.379633 10.3303 191 0.0000 0.383535 10.4365 192 0.0000 0.385653 10.4942 193 0.0000 0.392541 10.6816 194 0.0000 0.399394 10.8681 195 0.0000 0.411729 11.2037 196 0.0000 0.414431 11.2772 197 0.0000 0.421586 11.4719 198 0.0000 0.425973 11.5913 199 0.0000 0.426984 11.6188 200 0.0000 0.434805 11.8316 201 0.0000 0.438901 11.9431 202 0.0000 0.446935 12.1617 203 0.0000 0.451941 12.2980 204 0.0000 0.453716 12.3462 205 0.0000 0.464305 12.6344 206 0.0000 0.466837 12.7033 207 0.0000 0.474110 12.9012 208 0.0000 0.478305 13.0153 209 0.0000 0.481163 13.0931 210 0.0000 0.486309 13.2331 211 0.0000 0.489197 13.3117 212 0.0000 0.496324 13.5057 213 0.0000 0.505072 13.7437 214 0.0000 0.508601 13.8397 215 0.0000 0.512507 13.9460 216 0.0000 0.522447 14.2165 217 0.0000 0.526921 14.3382 218 0.0000 0.530241 14.4286 219 0.0000 0.541909 14.7461 220 0.0000 0.547137 14.8883 221 0.0000 0.551664 15.0115 222 0.0000 0.555791 15.1239 223 0.0000 0.558979 15.2106 224 0.0000 0.566452 15.4139 225 0.0000 0.569270 15.4906 226 0.0000 0.571526 15.5520 227 0.0000 0.574641 15.6368 228 0.0000 0.586184 15.9509 229 0.0000 0.590429 16.0664 230 0.0000 0.596216 16.2239 231 0.0000 0.596701 16.2371 232 0.0000 0.602599 16.3976 233 0.0000 0.609144 16.5757 234 0.0000 0.611277 16.6337 235 0.0000 0.615841 16.7579 236 0.0000 0.618679 16.8351 237 0.0000 0.622852 16.9487 238 0.0000 0.628286 17.0965 239 0.0000 0.631230 17.1766 240 0.0000 0.634490 17.2653 241 0.0000 0.635619 17.2961 242 0.0000 0.640064 17.4170 243 0.0000 0.642166 17.4742 244 0.0000 0.644886 17.5482 245 0.0000 0.645441 17.5633 246 0.0000 0.646451 17.5908 247 0.0000 0.648397 17.6438 248 0.0000 0.652281 17.7495 249 0.0000 0.656370 17.8607 250 0.0000 0.659969 17.9587 251 0.0000 0.661165 17.9912 252 0.0000 0.662500 18.0276 253 0.0000 0.664953 18.0943 254 0.0000 0.668748 18.1976 255 0.0000 0.669957 18.2305 256 0.0000 0.673472 18.3261 257 0.0000 0.673876 18.3371 258 0.0000 0.676736 18.4149 259 0.0000 0.680095 18.5063 260 0.0000 0.683382 18.5958 261 0.0000 0.687210 18.6999 262 0.0000 0.688139 18.7252 263 0.0000 0.692522 18.8445 264 0.0000 0.693931 18.8828 265 0.0000 0.696727 18.9589 266 0.0000 0.698398 19.0044 267 0.0000 0.700890 19.0722 268 0.0000 0.706879 19.2351 269 0.0000 0.707552 19.2535 270 0.0000 0.710873 19.3438 271 0.0000 0.713093 19.4042 272 0.0000 0.717503 19.5242 273 0.0000 0.720882 19.6162 274 0.0000 0.723040 19.6749 275 0.0000 0.729467 19.8498 276 0.0000 0.730467 19.8770 277 0.0000 0.740865 20.1600 278 0.0000 0.749365 20.3913 279 0.0000 0.750339 20.4178 280 0.0000 0.759973 20.6799 281 0.0000 0.762067 20.7369 282 0.0000 0.766298 20.8520 283 0.0000 0.769923 20.9507 284 0.0000 0.776401 21.1269 285 0.0000 0.779244 21.2043 286 0.0000 0.788761 21.4633 287 0.0000 0.790483 21.5101 288 0.0000 0.796957 21.6863 289 0.0000 0.805376 21.9154 290 0.0000 0.814332 22.1591 291 0.0000 0.817584 22.2476 292 0.0000 0.828117 22.5342 293 0.0000 0.844073 22.9684 294 0.0000 0.852177 23.1889 295 0.0000 0.856686 23.3116 296 0.0000 0.866109 23.5680 297 0.0000 0.870829 23.6965 298 0.0000 0.876344 23.8465 299 0.0000 0.891214 24.2512 300 0.0000 0.896956 24.4074 301 0.0000 0.915538 24.9131 302 0.0000 0.926283 25.2054 303 0.0000 0.929791 25.3009 304 0.0000 0.942570 25.6486 305 0.0000 0.945667 25.7329 306 0.0000 0.953375 25.9426 307 0.0000 0.963144 26.2085 308 0.0000 0.973589 26.4927 309 0.0000 0.980564 26.6825 310 0.0000 0.987005 26.8578 311 0.0000 1.000494 27.2248 312 0.0000 1.001977 27.2652 313 0.0000 1.008175 27.4338 314 0.0000 1.015256 27.6265 315 0.0000 1.025058 27.8932 316 0.0000 1.039161 28.2770 317 0.0000 1.053631 28.6708 318 0.0000 1.060250 28.8509 319 0.0000 1.072235 29.1770 320 0.0000 1.076005 29.2796 321 0.0000 1.092027 29.7156 322 0.0000 1.100672 29.9508 323 0.0000 1.116167 30.3725 324 0.0000 1.126341 30.6493 325 0.0000 1.127575 30.6829 326 0.0000 1.139094 30.9963 327 0.0000 1.149610 31.2825 328 0.0000 1.158175 31.5156 329 0.0000 1.163865 31.6704 330 0.0000 1.178691 32.0738 331 0.0000 1.184455 32.2307 332 0.0000 1.196643 32.5623 333 0.0000 1.199848 32.6495 334 0.0000 1.202732 32.7280 335 0.0000 1.222916 33.2772 336 0.0000 1.240774 33.7632 337 0.0000 1.260137 34.2901 338 0.0000 1.271268 34.5930 339 0.0000 1.272851 34.6360 340 0.0000 1.289960 35.1016 341 0.0000 1.299153 35.3517 342 0.0000 1.325898 36.0795 343 0.0000 1.339385 36.4465 344 0.0000 1.355608 36.8880 345 0.0000 1.370934 37.3050 346 0.0000 1.385660 37.7057 347 0.0000 1.408810 38.3357 348 0.0000 1.416361 38.5412 349 0.0000 1.432522 38.9809 350 0.0000 1.436484 39.0887 351 0.0000 1.455068 39.5944 352 0.0000 1.472623 40.0721 353 0.0000 1.491277 40.5797 354 0.0000 1.497672 40.7537 355 0.0000 1.506768 41.0012 356 0.0000 1.510235 41.0956 357 0.0000 1.526499 41.5382 358 0.0000 1.544725 42.0341 359 0.0000 1.571442 42.7611 360 0.0000 1.583070 43.0775 361 0.0000 1.593893 43.3720 362 0.0000 1.606611 43.7181 363 0.0000 1.613670 43.9102 364 0.0000 1.640699 44.6457 365 0.0000 1.657101 45.0920 366 0.0000 1.676400 45.6172 367 0.0000 1.686679 45.8969 368 0.0000 1.689800 45.9818 369 0.0000 1.698244 46.2116 370 0.0000 1.711603 46.5751 371 0.0000 1.727038 46.9951 372 0.0000 1.738899 47.3179 373 0.0000 1.748440 47.5775 374 0.0000 1.758818 47.8599 375 0.0000 1.760821 47.9144 376 0.0000 1.768009 48.1100 377 0.0000 1.769806 48.1589 378 0.0000 1.802674 49.0532 379 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0.0000 1.056939 28.7608 318 0.0000 1.064867 28.9765 319 0.0000 1.076546 29.2943 320 0.0000 1.081912 29.4403 321 0.0000 1.096807 29.8456 322 0.0000 1.103108 30.0171 323 0.0000 1.120072 30.4787 324 0.0000 1.129016 30.7221 325 0.0000 1.133232 30.8368 326 0.0000 1.146363 31.1941 327 0.0000 1.152787 31.3689 328 0.0000 1.160684 31.5838 329 0.0000 1.174220 31.9521 330 0.0000 1.185785 32.2668 331 0.0000 1.194207 32.4960 332 0.0000 1.202316 32.7167 333 0.0000 1.205528 32.8041 334 0.0000 1.207931 32.8695 335 0.0000 1.227931 33.4137 336 0.0000 1.248552 33.9748 337 0.0000 1.264963 34.4214 338 0.0000 1.275050 34.6959 339 0.0000 1.276553 34.7368 340 0.0000 1.292655 35.1749 341 0.0000 1.304563 35.4990 342 0.0000 1.334158 36.3043 343 0.0000 1.343511 36.5588 344 0.0000 1.363401 37.1000 345 0.0000 1.375231 37.4219 346 0.0000 1.396235 37.9935 347 0.0000 1.414880 38.5008 348 0.0000 1.420254 38.6471 349 0.0000 1.437968 39.1291 350 0.0000 1.447517 39.3889 351 0.0000 1.461834 39.7785 352 0.0000 1.481129 40.3036 353 0.0000 1.493695 40.6455 354 0.0000 1.500474 40.8300 355 0.0000 1.510288 41.0970 356 0.0000 1.519506 41.3478 357 0.0000 1.531827 41.6831 358 0.0000 1.553786 42.2807 359 0.0000 1.580340 43.0032 360 0.0000 1.594612 43.3916 361 0.0000 1.601706 43.5846 362 0.0000 1.611470 43.8503 363 0.0000 1.620190 44.0876 364 0.0000 1.647702 44.8362 365 0.0000 1.659635 45.1610 366 0.0000 1.683244 45.8034 367 0.0000 1.689319 45.9687 368 0.0000 1.701374 46.2967 369 0.0000 1.706922 46.4477 370 0.0000 1.722022 46.8586 371 0.0000 1.734912 47.2094 372 0.0000 1.741800 47.3968 373 0.0000 1.755479 47.7690 374 0.0000 1.764001 48.0009 375 0.0000 1.767554 48.0976 376 0.0000 1.774208 48.2787 377 0.0000 1.779279 48.4166 378 0.0000 1.806750 49.1642 379 0.0000 1.812908 49.3317 380 0.0000 1.827643 49.7327 381 0.0000 1.847769 50.2804 382 0.0000 1.860072 50.6151 383 0.0000 1.869120 50.8613 384 0.0000 1.875706 51.0405 385 0.0000 1.889885 51.4264 386 0.0000 1.898436 51.6591 387 0.0000 1.905131 51.8413 388 0.0000 1.909568 51.9620 389 0.0000 1.911429 52.0126 390 0.0000 1.918395 52.2022 391 0.0000 1.939697 52.7818 392 0.0000 1.945029 52.9269 393 0.0000 1.947103 52.9834 394 0.0000 1.962091 53.3912 395 0.0000 1.966023 53.4982 396 0.0000 1.967226 53.5309 397 0.0000 1.971931 53.6590 398 0.0000 1.994342 54.2688 399 0.0000 2.002945 54.5029 400 0.0000 2.009453 54.6800 401 0.0000 2.013615 54.7933 402 0.0000 2.014958 54.8298 403 0.0000 2.017260 54.8924 404 0.0000 2.027880 55.1814 405 0.0000 2.029083 55.2141 406 0.0000 2.037831 55.4522 407 0.0000 2.041464 55.5511 408 0.0000 2.047955 55.7277 409 0.0000 2.052898 55.8622 410 0.0000 2.058463 56.0136 411 0.0000 2.074856 56.4597 412 0.0000 2.077406 56.5291 413 0.0000 2.088301 56.8256 414 0.0000 2.094335 56.9897 415 0.0000 2.095161 57.0122 416 0.0000 2.101700 57.1902 417 0.0000 2.103280 57.2332 418 0.0000 2.103976 57.2521 419 0.0000 2.108721 57.3812 420 0.0000 2.112942 57.4961 421 0.0000 2.113828 57.5202 422 0.0000 2.120736 57.7082 423 0.0000 2.125553 57.8392 424 0.0000 2.130715 57.9797 425 0.0000 2.140960 58.2585 426 0.0000 2.148833 58.4727 427 0.0000 2.155163 58.6450 428 0.0000 2.158543 58.7370 429 0.0000 2.173753 59.1508 430 0.0000 2.178040 59.2675 431 0.0000 2.189571 59.5812 432 0.0000 2.209203 60.1155 433 0.0000 2.223541 60.5056 434 0.0000 2.232417 60.7472 435 0.0000 2.243489 61.0484 436 0.0000 2.259617 61.4873 437 0.0000 2.261444 61.5370 438 0.0000 2.278212 61.9933 439 0.0000 2.284477 62.1638 440 0.0000 2.289844 62.3098 441 0.0000 2.299776 62.5801 442 0.0000 2.313183 62.9449 443 0.0000 2.323815 63.2342 444 0.0000 2.330845 63.4255 445 0.0000 2.347541 63.8798 446 0.0000 2.369741 64.4839 447 0.0000 2.387345 64.9630 448 0.0000 2.416899 65.7672 449 0.0000 2.425727 66.0074 450 0.0000 2.454046 66.7780 451 0.0000 2.466558 67.1184 452 0.0000 2.472036 67.2675 453 0.0000 2.485390 67.6309 454 0.0000 2.491858 67.8069 455 0.0000 2.496191 67.9248 456 0.0000 2.521003 68.6000 457 0.0000 2.540742 69.1371 458 0.0000 2.546063 69.2819 459 0.0000 2.549925 69.3870 460 0.0000 2.571446 69.9726 461 0.0000 2.576886 70.1206 462 0.0000 2.581293 70.2406 463 0.0000 2.596390 70.6514 464 0.0000 2.608963 70.9935 465 0.0000 2.617992 71.2392 466 0.0000 2.639345 71.8202 467 0.0000 2.651948 72.1632 468 0.0000 2.665968 72.5447 469 0.0000 2.675338 72.7997 470 0.0000 2.691053 73.2273 471 0.0000 2.712852 73.8205 472 0.0000 2.730081 74.2893 473 0.0000 2.732134 74.3451 474 0.0000 2.772510 75.4438 475 0.0000 2.779589 75.6365 476 0.0000 2.790218 75.9257 477 0.0000 2.795494 76.0693 478 0.0000 2.805547 76.3428 479 0.0000 2.817609 76.6710 480 0.0000 2.854772 77.6823 481 0.0000 2.901199 78.9456 482 0.0000 2.931941 79.7822 483 0.0000 2.951523 80.3150 484 0.0000 2.965134 80.6854 485 0.0000 2.980167 81.0945 486 0.0000 2.985497 81.2395 487 0.0000 2.996345 81.5347 488 0.0000 3.005261 81.7773 489 0.0000 3.013549 82.0028 490 0.0000 3.042292 82.7850 491 0.0000 3.073092 83.6231 492 0.0000 3.085297 83.9552 493 0.0000 3.132181 85.2310 494 0.0000 3.160544 86.0028 495 0.0000 3.193061 86.8876 496 0.0000 3.247926 88.3806 497 0.0000 3.253147 88.5226 498 0.0000 3.258558 88.6699 499 0.0000 3.260917 88.7341 500 0.0000 3.315439 90.2177 501 0.0000 3.544037 96.4382 502 0.0000 3.656274 99.4923 503 0.0000 3.691239 100.4437 504 0.0000 3.733123 101.5834 505 0.0000 3.778222 102.8107 506 0.0000 3.819117 103.9235 507 0.0000 3.826169 104.1153 508 0.0000 3.849983 104.7634 509 0.0000 3.935107 107.0797 510 0.0000 3.957134 107.6791 511 0.0000 4.008053 109.0647 512 0.0000 4.030761 109.6826 513 0.0000 4.041755 109.9817 514 0.0000 4.087772 111.2339 515 0.0000 4.125220 112.2530 516 0.0000 4.142549 112.7245 517 0.0000 4.148213 112.8786 518 0.0000 4.169553 113.4593 519 0.0000 4.182487 113.8113 520 0.0000 4.185652 113.8974 521 0.0000 4.281052 116.4933 522 0.0000 4.295438 116.8848 523 0.0000 4.308045 117.2279 524 0.0000 4.319191 117.5312 525 0.0000 4.322612 117.6243 526 0.0000 4.361093 118.6714 527 0.0000 4.373473 119.0082 528 0.0000 4.477987 121.8522 529 0.0000 4.517239 122.9203 530 0.0000 4.533389 123.3598 531 0.0000 4.546740 123.7231 532 0.0000 4.558902 124.0540 533 0.0000 4.564539 124.2074 534 0.0000 4.642431 126.3270 535 0.0000 4.665783 126.9624 536 0.0000 4.693167 127.7076 537 0.0000 4.706951 128.0827 538 0.0000 4.727424 128.6398 539 0.0000 4.737081 128.9025 540 0.0000 4.743700 129.0826 541 0.0000 4.773942 129.9056 542 0.0000 4.786545 130.2485 543 0.0000 4.796993 130.5328 544 0.0000 4.828770 131.3975 545 0.0000 4.965752 135.1250 546 0.0000 4.973336 135.3313 547 0.0000 4.994645 135.9112 548 0.0000 5.077543 138.1670 549 0.0000 5.091855 138.5564 550 0.0000 5.145978 140.0292 551 0.0000 5.164307 140.5279 552 0.0000 5.168436 140.6403 553 0.0000 5.180977 140.9816 554 0.0000 5.189542 141.2146 555 0.0000 5.198914 141.4696 556 0.0000 5.216631 141.9518 557 0.0000 5.229877 142.3122 558 0.0000 5.261533 143.1736 559 0.0000 5.310806 144.5144 560 0.0000 5.321129 144.7953 561 0.0000 5.495329 149.5355 562 0.0000 5.625686 153.0827 563 0.0000 6.377710 173.5463 564 0.0000 6.389886 173.8776 565 0.0000 6.545753 178.1190 566 0.0000 6.566324 178.6788 567 0.0000 6.937453 188.7777 568 0.0000 8.500944 231.3225 569 0.0000 8.506581 231.4758 570 0.0000 8.507765 231.5081 571 0.0000 8.516580 231.7479 572 0.0000 8.517789 231.7808 573 0.0000 8.524095 231.9524 574 0.0000 8.578713 233.4386 575 0.0000 8.598638 233.9808 576 0.0000 8.675494 236.0722 577 0.0000 9.264017 252.0867 578 0.0000 9.294749 252.9230 579 0.0000 9.325338 253.7554 580 0.0000 9.442858 256.9532 581 0.0000 9.459000 257.3925 582 0.0000 9.479115 257.9398 583 0.0000 9.757628 265.5186 584 0.0000 31.841085 866.4400 585 0.0000 31.945465 869.2803 586 0.0000 31.970971 869.9743 587 0.0000 32.067016 872.5879 588 0.0000 43.711816 1189.4590 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Fe: 0.869963 3.877801 1 O : -0.750931 0.838836 2 N : -0.444799 0.014842 3 N : -0.811005 0.074874 4 N : -0.808116 0.066885 5 N : -0.819539 0.012694 6 N : -0.309400 0.014608 7 N : -0.285020 0.011360 8 N : -0.312511 0.015017 9 N : -0.293697 0.011996 10 C : 0.111957 -0.000405 11 C : 0.092552 0.001291 12 C : 0.110776 0.000769 13 C : 0.056780 -0.000639 14 C : 0.431488 0.010013 15 C : -0.210186 -0.001226 16 C : -0.209368 -0.000122 17 C : -0.197852 0.000465 18 C : -0.216969 0.000049 19 C : -0.064823 -0.000257 20 C : 0.437143 0.008580 21 C : -0.216945 -0.001068 22 C : -0.200016 -0.000405 23 C : -0.195285 0.000059 24 C : -0.203049 0.000323 25 H : 0.105025 0.001445 26 H : 0.100524 0.003923 27 H : 0.108693 0.000181 28 H : 0.094874 0.000556 29 H : 0.096819 0.000092 30 H : 0.094532 0.000883 31 H : 0.124157 0.001370 32 H : 0.113463 0.004506 33 H : 0.172419 0.000172 34 H : 0.146541 0.000943 35 H : 0.134404 0.000717 36 H : 0.157523 0.000007 37 H : 0.148040 0.000580 38 H : 0.133956 0.000954 39 H : 0.154283 -0.000002 40 H : 0.142928 0.001209 41 H : 0.134500 0.000577 42 H : 0.168571 0.000456 43 H : 0.132291 -0.000205 44 H : 0.161689 0.001271 45 H : 0.108283 0.002301 46 H : 0.129913 0.000144 47 H : 0.136182 0.000186 48 H : 0.174291 0.000145 49 H : 0.144414 0.001139 50 H : 0.133025 0.000662 51 H : 0.153715 0.000032 52 H : 0.142911 0.000532 53 H : 0.132166 0.001014 54 H : 0.151454 -0.000026 55 H : 0.140013 0.001331 56 H : 0.134476 0.000505 57 H : 0.169574 0.000339 58 H : 0.131072 0.000169 59 H : 0.164462 0.001062 60 C : 0.276839 0.012870 61 C : -0.217559 0.000528 62 H : 0.203203 0.000911 63 H : 0.201917 0.000271 64 H : 0.203274 -0.000089 Sum of atomic charges : 1.0000000 Sum of atomic spin populations: 5.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Fes : 6.529018 s : 6.529018 pz : 4.089727 p : 12.375864 px : 4.176232 py : 4.109905 dz2 : 1.317903 d : 6.215288 dxz : 1.349336 dyz : 1.345948 dx2y2 : 1.099825 dxy : 1.102277 f0 : 0.002818 f : 0.009794 f+1 : 0.002010 f-1 : 0.002069 f+2 : 0.000495 f-2 : 0.000398 f+3 : 0.001220 f-3 : 0.000786 g0 : 0.000024 g : 0.000072 g+1 : 0.000015 g-1 : 0.000015 g+2 : 0.000003 g-2 : 0.000003 g+3 : 0.000003 g-3 : 0.000001 g+4 : 0.000005 g-4 : 0.000004 1 O s : 3.880788 s : 3.880788 pz : 1.667863 p : 4.856295 px : 1.581860 py : 1.606572 dz2 : 0.005054 d : 0.013017 dxz : 0.003752 dyz : 0.003809 dx2y2 : 0.000207 dxy : 0.000194 f0 : 0.000338 f : 0.000832 f+1 : 0.000232 f-1 : 0.000234 f+2 : 0.000013 f-2 : 0.000012 f+3 : 0.000002 f-3 : 0.000001 2 N s : 3.906500 s : 3.906500 pz : 1.173032 p : 3.489436 px : 1.127407 py : 1.188997 dz2 : 0.003807 d : 0.043347 dxz : 0.016779 dyz : 0.001082 dx2y2 : 0.006129 dxy : 0.015549 f0 : 0.000607 f : 0.005515 f+1 : 0.000878 f-1 : 0.000096 f+2 : 0.001100 f-2 : 0.000221 f+3 : 0.001010 f-3 : 0.001603 3 N s : 3.673690 s : 3.673690 pz : 1.151712 p : 4.081776 px : 1.529674 py : 1.400391 dz2 : 0.012764 d : 0.051812 dxz : 0.010810 dyz : 0.014464 dx2y2 : 0.006081 dxy : 0.007692 f0 : 0.000692 f : 0.003727 f+1 : 0.000503 f-1 : 0.000771 f+2 : 0.000573 f-2 : 0.000467 f+3 : 0.000413 f-3 : 0.000308 4 N s : 3.690328 s : 3.690328 pz : 1.191719 p : 4.062590 px : 1.535021 py : 1.335850 dz2 : 0.013815 d : 0.051405 dxz : 0.011597 dyz : 0.010055 dx2y2 : 0.008042 dxy : 0.007895 f0 : 0.000605 f : 0.003794 f+1 : 0.000434 f-1 : 0.000782 f+2 : 0.000616 f-2 : 0.000702 f+3 : 0.000261 f-3 : 0.000394 5 N s : 3.592718 s : 3.592718 pz : 1.652529 p : 4.139248 px : 1.278693 py : 1.208027 dz2 : 0.011663 d : 0.084093 dxz : 0.015557 dyz : 0.015160 dx2y2 : 0.019896 dxy : 0.021816 f0 : 0.000568 f : 0.003480 f+1 : 0.000586 f-1 : 0.000433 f+2 : 0.000325 f-2 : 0.000410 f+3 : 0.000351 f-3 : 0.000809 6 N s : 3.400851 s : 3.400851 pz : 1.602140 p : 3.880346 px : 1.166975 py : 1.111230 dz2 : 0.002933 d : 0.028203 dxz : 0.003667 dyz : 0.004380 dx2y2 : 0.008650 dxy : 0.008573 7 N s : 3.399536 s : 3.399536 pz : 1.151729 p : 3.856818 px : 1.277296 py : 1.427793 dz2 : 0.007268 d : 0.028667 dxz : 0.007370 dyz : 0.005195 dx2y2 : 0.004729 dxy : 0.004104 8 N s : 3.398107 s : 3.398107 pz : 1.646186 p : 3.886276 px : 1.099157 py : 1.140933 dz2 : 0.002625 d : 0.028129 dxz : 0.004401 dyz : 0.003645 dx2y2 : 0.008587 dxy : 0.008871 9 N s : 3.404167 s : 3.404167 pz : 1.194838 p : 3.860919 px : 1.129856 py : 1.536225 dz2 : 0.007012 d : 0.028611 dxz : 0.008192 dyz : 0.003817 dx2y2 : 0.004257 dxy : 0.005333 10 C s : 2.872008 s : 2.872008 pz : 0.872768 p : 2.962823 px : 1.047194 py : 1.042861 dz2 : 0.016591 d : 0.053212 dxz : 0.009986 dyz : 0.011154 dx2y2 : 0.010264 dxy : 0.005217 11 C s : 2.912432 s : 2.912432 pz : 1.022837 p : 2.943480 px : 1.048044 py : 0.872598 dz2 : 0.012147 d : 0.051536 dxz : 0.003476 dyz : 0.012250 dx2y2 : 0.014643 dxy : 0.009021 12 C s : 2.911509 s : 2.911509 pz : 1.034831 p : 2.925458 px : 0.937725 py : 0.952902 dz2 : 0.009921 d : 0.052257 dxz : 0.013671 dyz : 0.005821 dx2y2 : 0.006728 dxy : 0.016115 13 C s : 2.916793 s : 2.916793 pz : 0.891791 p : 2.973263 px : 1.043836 py : 1.037636 dz2 : 0.015596 d : 0.053165 dxz : 0.014019 dyz : 0.006552 dx2y2 : 0.003244 dxy : 0.013753 14 C s : 2.829348 s : 2.829348 pz : 0.905349 p : 2.629719 px : 0.867426 py : 0.856944 dz2 : 0.017900 d : 0.109445 dxz : 0.018538 dyz : 0.031812 dx2y2 : 0.019169 dxy : 0.022026 15 C s : 3.121589 s : 3.121589 pz : 1.077895 p : 3.044232 px : 0.841478 py : 1.124859 dz2 : 0.009098 d : 0.044366 dxz : 0.010857 dyz : 0.006235 dx2y2 : 0.010069 dxy : 0.008107 16 C s : 3.124780 s : 3.124780 pz : 1.089443 p : 3.040380 px : 1.047398 py : 0.903539 dz2 : 0.007466 d : 0.044208 dxz : 0.003283 dyz : 0.015268 dx2y2 : 0.009771 dxy : 0.008420 17 C s : 3.117341 s : 3.117341 pz : 0.869428 p : 3.036407 px : 1.097654 py : 1.069325 dz2 : 0.012224 d : 0.044104 dxz : 0.005711 dyz : 0.014049 dx2y2 : 0.003982 dxy : 0.008139 18 C s : 3.137261 s : 3.137261 pz : 1.112961 p : 3.035636 px : 0.937192 py : 0.985483 dz2 : 0.008558 d : 0.044072 dxz : 0.005384 dyz : 0.006191 dx2y2 : 0.012232 dxy : 0.011707 19 C s : 2.989084 s : 2.989084 pz : 1.007449 p : 3.030206 px : 0.940714 py : 1.082043 dz2 : 0.015521 d : 0.045533 dxz : 0.009835 dyz : 0.002025 dx2y2 : 0.006453 dxy : 0.011699 20 C s : 2.825575 s : 2.825575 pz : 0.921072 p : 2.627719 px : 0.806241 py : 0.900406 dz2 : 0.015231 d : 0.109563 dxz : 0.030019 dyz : 0.014332 dx2y2 : 0.025300 dxy : 0.024682 21 C s : 3.125299 s : 3.125299 pz : 1.094295 p : 3.047199 px : 0.934711 py : 1.018194 dz2 : 0.007257 d : 0.044447 dxz : 0.015374 dyz : 0.003164 dx2y2 : 0.008229 dxy : 0.010422 22 C s : 3.121788 s : 3.121788 pz : 1.095421 p : 3.033889 px : 1.106504 py : 0.831964 dz2 : 0.007977 d : 0.044339 dxz : 0.007604 dyz : 0.010205 dx2y2 : 0.009598 dxy : 0.008956 23 C s : 3.116163 s : 3.116163 pz : 0.855335 p : 3.034917 px : 1.111903 py : 1.067679 dz2 : 0.013423 d : 0.044205 dxz : 0.008315 dyz : 0.010143 dx2y2 : 0.008922 dxy : 0.003402 24 C s : 3.129768 s : 3.129768 pz : 1.089432 p : 3.029109 px : 0.860269 py : 1.079409 dz2 : 0.009948 d : 0.044171 dxz : 0.007453 dyz : 0.003250 dx2y2 : 0.010433 dxy : 0.013086 25 H s : 0.894975 s : 0.894975 26 H s : 0.899476 s : 0.899476 27 H s : 0.891307 s : 0.891307 28 H s : 0.905126 s : 0.905126 29 H s : 0.903181 s : 0.903181 30 H s : 0.905468 s : 0.905468 31 H s : 0.875843 s : 0.875843 32 H s : 0.886537 s : 0.886537 33 H s : 0.827581 s : 0.827581 34 H s : 0.853459 s : 0.853459 35 H s : 0.865596 s : 0.865596 36 H s : 0.842477 s : 0.842477 37 H s : 0.851960 s : 0.851960 38 H s : 0.866044 s : 0.866044 39 H s : 0.845717 s : 0.845717 40 H s : 0.857072 s : 0.857072 41 H s : 0.865500 s : 0.865500 42 H s : 0.831429 s : 0.831429 43 H s : 0.867709 s : 0.867709 44 H s : 0.838311 s : 0.838311 45 H s : 0.891717 s : 0.891717 46 H s : 0.870087 s : 0.870087 47 H s : 0.863818 s : 0.863818 48 H s : 0.825709 s : 0.825709 49 H s : 0.855586 s : 0.855586 50 H s : 0.866975 s : 0.866975 51 H s : 0.846285 s : 0.846285 52 H s : 0.857089 s : 0.857089 53 H s : 0.867834 s : 0.867834 54 H s : 0.848546 s : 0.848546 55 H s : 0.859987 s : 0.859987 56 H s : 0.865524 s : 0.865524 57 H s : 0.830426 s : 0.830426 58 H s : 0.868928 s : 0.868928 59 H s : 0.835538 s : 0.835538 60 C s : 2.991058 s : 2.991058 pz : 0.870878 p : 2.679792 px : 0.963944 py : 0.844970 dz2 : 0.005150 d : 0.052311 dxz : 0.016658 dyz : 0.001166 dx2y2 : 0.012622 dxy : 0.016715 61 C s : 3.001239 s : 3.001239 pz : 1.112827 p : 3.186159 px : 0.952067 py : 1.121265 dz2 : 0.005164 d : 0.030161 dxz : 0.005586 dyz : 0.006280 dx2y2 : 0.008747 dxy : 0.004383 62 H s : 0.796797 s : 0.796797 63 H s : 0.798083 s : 0.798083 64 H s : 0.796726 s : 0.796726 SPIN 0 Fes : 0.066087 s : 0.066087 pz : 0.024408 p : 0.032117 px : 0.005071 py : 0.002639 dz2 : 0.681597 d : 3.778640 dxz : 0.663866 dyz : 0.675432 dx2y2 : 0.880867 dxy : 0.876878 f0 : 0.000001 f : 0.000937 f+1 : 0.000435 f-1 : 0.000443 f+2 : 0.000006 f-2 : -0.000005 f+3 : 0.000021 f-3 : 0.000035 g0 : 0.000007 g : 0.000021 g+1 : 0.000006 g-1 : 0.000005 g+2 : 0.000001 g-2 : 0.000001 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 1 O s : 0.018484 s : 0.018484 pz : 0.187505 p : 0.822157 px : 0.327714 py : 0.306939 dz2 : -0.000227 d : -0.001797 dxz : -0.000862 dyz : -0.000811 dx2y2 : 0.000047 dxy : 0.000056 f0 : 0.000007 f : -0.000009 f+1 : -0.000016 f-1 : -0.000014 f+2 : 0.000007 f-2 : 0.000007 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.016993 s : 0.016993 pz : 0.000464 p : -0.004813 px : -0.004138 py : -0.001139 dz2 : -0.000093 d : 0.002667 dxz : 0.000599 dyz : 0.000044 dx2y2 : 0.000625 dxy : 0.001491 f0 : -0.000001 f : -0.000005 f+1 : -0.000004 f-1 : -0.000001 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000003 f-3 : -0.000003 3 N s : 0.019577 s : 0.019577 pz : 0.006149 p : 0.051234 px : 0.016430 py : 0.028655 dz2 : 0.000270 d : 0.003962 dxz : -0.000024 dyz : 0.001058 dx2y2 : 0.000923 dxy : 0.001735 f0 : 0.000027 f : 0.000101 f+1 : 0.000006 f-1 : 0.000013 f+2 : 0.000024 f-2 : 0.000031 f+3 : 0.000000 f-3 : -0.000000 4 N s : 0.017450 s : 0.017450 pz : 0.006219 p : 0.045491 px : 0.025667 py : 0.013605 dz2 : 0.000392 d : 0.003849 dxz : 0.000478 dyz : 0.000389 dx2y2 : 0.001750 dxy : 0.000840 f0 : 0.000024 f : 0.000095 f+1 : 0.000006 f-1 : 0.000004 f+2 : 0.000012 f-2 : 0.000028 f+3 : 0.000010 f-3 : 0.000012 5 N s : -0.003467 s : -0.003467 pz : 0.010920 p : 0.015716 px : 0.003335 py : 0.001461 dz2 : 0.000384 d : 0.000448 dxz : 0.000008 dyz : 0.000033 dx2y2 : 0.000026 dxy : -0.000004 f0 : 0.000005 f : -0.000002 f+1 : -0.000001 f-1 : -0.000004 f+2 : -0.000003 f-2 : 0.000001 f+3 : -0.000001 f-3 : 0.000001 6 N s : 0.000908 s : 0.000908 pz : 0.010884 p : 0.013664 px : 0.001843 py : 0.000937 dz2 : -0.000012 d : 0.000036 dxz : -0.000001 dyz : 0.000016 dx2y2 : 0.000024 dxy : 0.000009 7 N s : 0.001149 s : 0.001149 pz : 0.001678 p : 0.010192 px : 0.002460 py : 0.006055 dz2 : 0.000029 d : 0.000019 dxz : 0.000002 dyz : -0.000004 dx2y2 : 0.000005 dxy : -0.000012 8 N s : 0.000917 s : 0.000917 pz : 0.012451 p : 0.014088 px : 0.001051 py : 0.000586 dz2 : -0.000016 d : 0.000013 dxz : 0.000013 dyz : 0.000008 dx2y2 : 0.000002 dxy : 0.000006 9 N s : 0.001151 s : 0.001151 pz : 0.002254 p : 0.010833 px : 0.001347 py : 0.007232 dz2 : 0.000026 d : 0.000012 dxz : 0.000002 dyz : 0.000002 dx2y2 : -0.000014 dxy : -0.000004 10 C s : -0.001275 s : -0.001275 pz : 0.001400 p : 0.000310 px : -0.000678 py : -0.000411 dz2 : 0.000145 d : 0.000559 dxz : 0.000093 dyz : 0.000279 dx2y2 : 0.000048 dxy : -0.000007 11 C s : 0.000307 s : 0.000307 pz : 0.000911 p : 0.000888 px : -0.000036 py : 0.000012 dz2 : -0.000035 d : 0.000096 dxz : 0.000014 dyz : 0.000087 dx2y2 : 0.000028 dxy : 0.000002 12 C s : 0.000373 s : 0.000373 pz : 0.000667 p : 0.000279 px : 0.000240 py : -0.000628 dz2 : -0.000014 d : 0.000118 dxz : 0.000081 dyz : 0.000037 dx2y2 : 0.000007 dxy : 0.000006 13 C s : -0.001267 s : -0.001267 pz : 0.001526 p : 0.000128 px : -0.000726 py : -0.000672 dz2 : 0.000174 d : 0.000500 dxz : 0.000071 dyz : 0.000152 dx2y2 : 0.000016 dxy : 0.000088 14 C s : 0.000723 s : 0.000723 pz : 0.003795 p : 0.008309 px : 0.006496 py : -0.001983 dz2 : 0.000309 d : 0.000981 dxz : 0.000302 dyz : -0.000014 dx2y2 : 0.000150 dxy : 0.000235 15 C s : -0.000250 s : -0.000250 pz : -0.000331 p : -0.001117 px : -0.000553 py : -0.000233 dz2 : 0.000034 d : 0.000141 dxz : 0.000091 dyz : 0.000010 dx2y2 : 0.000003 dxy : 0.000003 16 C s : -0.000142 s : -0.000142 pz : -0.000281 p : -0.000111 px : 0.000080 py : 0.000090 dz2 : 0.000016 d : 0.000132 dxz : 0.000005 dyz : 0.000096 dx2y2 : 0.000006 dxy : 0.000008 17 C s : -0.000084 s : -0.000084 pz : 0.000453 p : 0.000451 px : 0.000072 py : -0.000074 dz2 : 0.000015 d : 0.000098 dxz : 0.000017 dyz : 0.000057 dx2y2 : 0.000004 dxy : 0.000006 18 C s : 0.000160 s : 0.000160 pz : 0.000070 p : -0.000166 px : -0.000154 py : -0.000082 dz2 : 0.000013 d : 0.000055 dxz : 0.000005 dyz : -0.000005 dx2y2 : 0.000056 dxy : -0.000014 19 C s : 0.000103 s : 0.000103 pz : 0.000170 p : -0.000575 px : -0.000736 py : -0.000009 dz2 : 0.000156 d : 0.000214 dxz : 0.000032 dyz : 0.000002 dx2y2 : 0.000021 dxy : 0.000003 20 C s : 0.000711 s : 0.000711 pz : 0.005426 p : 0.006993 px : 0.001026 py : 0.000541 dz2 : 0.000383 d : 0.000875 dxz : 0.000138 dyz : -0.000010 dx2y2 : 0.000145 dxy : 0.000220 21 C s : -0.000216 s : -0.000216 pz : -0.000272 p : -0.000999 px : -0.000413 py : -0.000314 dz2 : 0.000001 d : 0.000147 dxz : 0.000117 dyz : 0.000024 dx2y2 : 0.000003 dxy : 0.000003 22 C s : -0.000173 s : -0.000173 pz : -0.000265 p : -0.000366 px : -0.000132 py : 0.000032 dz2 : 0.000008 d : 0.000134 dxz : 0.000014 dyz : 0.000106 dx2y2 : -0.000000 dxy : 0.000005 23 C s : -0.000160 s : -0.000160 pz : 0.000217 p : 0.000122 px : -0.000004 py : -0.000091 dz2 : 0.000021 d : 0.000096 dxz : 0.000009 dyz : 0.000054 dx2y2 : 0.000012 dxy : 0.000001 24 C s : 0.000242 s : 0.000242 pz : -0.000167 p : -0.000013 px : -0.000460 py : 0.000614 dz2 : 0.000043 d : 0.000094 dxz : 0.000002 dyz : 0.000011 dx2y2 : -0.000009 dxy : 0.000047 25 H s : 0.001445 s : 0.001445 26 H s : 0.003923 s : 0.003923 27 H s : 0.000181 s : 0.000181 28 H s : 0.000556 s : 0.000556 29 H s : 0.000092 s : 0.000092 30 H s : 0.000883 s : 0.000883 31 H s : 0.001370 s : 0.001370 32 H s : 0.004506 s : 0.004506 33 H s : 0.000172 s : 0.000172 34 H s : 0.000943 s : 0.000943 35 H s : 0.000717 s : 0.000717 36 H s : 0.000007 s : 0.000007 37 H s : 0.000580 s : 0.000580 38 H s : 0.000954 s : 0.000954 39 H s : -0.000002 s : -0.000002 40 H s : 0.001209 s : 0.001209 41 H s : 0.000577 s : 0.000577 42 H s : 0.000456 s : 0.000456 43 H s : -0.000205 s : -0.000205 44 H s : 0.001271 s : 0.001271 45 H s : 0.002301 s : 0.002301 46 H s : 0.000144 s : 0.000144 47 H s : 0.000186 s : 0.000186 48 H s : 0.000145 s : 0.000145 49 H s : 0.001139 s : 0.001139 50 H s : 0.000662 s : 0.000662 51 H s : 0.000032 s : 0.000032 52 H s : 0.000532 s : 0.000532 53 H s : 0.001014 s : 0.001014 54 H s : -0.000026 s : -0.000026 55 H s : 0.001331 s : 0.001331 56 H s : 0.000505 s : 0.000505 57 H s : 0.000339 s : 0.000339 58 H s : 0.000169 s : 0.000169 59 H s : 0.001062 s : 0.001062 60 C s : 0.001661 s : 0.001661 pz : -0.002888 p : 0.011129 px : 0.002808 py : 0.011209 dz2 : 0.000020 d : 0.000080 dxz : 0.000066 dyz : 0.000001 dx2y2 : -0.000037 dxy : 0.000030 61 C s : -0.000012 s : -0.000012 pz : 0.000067 p : 0.000479 px : 0.000405 py : 0.000007 dz2 : 0.000003 d : 0.000060 dxz : -0.000035 dyz : 0.000010 dx2y2 : 0.000001 dxy : 0.000082 62 H s : 0.000911 s : 0.000911 63 H s : 0.000271 s : 0.000271 64 H s : -0.000089 s : -0.000089 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Fe: -0.334326 3.851144 1 O : -0.433065 0.792890 2 N : -0.356118 0.046178 3 N : -0.644991 0.088105 4 N : -0.643801 0.081067 5 N : -0.777927 0.031424 6 N : -0.046118 0.013949 7 N : -0.013830 0.010018 8 N : -0.051277 0.014325 9 N : -0.016592 0.010750 10 C : 0.065288 0.002327 11 C : 0.064891 0.001073 12 C : 0.064843 0.000356 13 C : 0.061204 0.001696 14 C : 0.341668 0.011180 15 C : -0.245780 -0.000457 16 C : -0.252337 0.000284 17 C : -0.246439 0.000731 18 C : -0.234675 -0.000345 19 C : -0.048687 -0.000319 20 C : 0.342590 0.009195 21 C : -0.246960 -0.000326 22 C : -0.250268 0.000056 23 C : -0.246143 0.000552 24 C : -0.228579 -0.000031 25 H : 0.131824 0.001020 26 H : 0.136008 0.002980 27 H : 0.143485 0.000147 28 H : 0.126398 0.000357 29 H : 0.141516 0.000069 30 H : 0.124331 0.000783 31 H : 0.135809 0.000723 32 H : 0.138564 0.003492 33 H : 0.142469 -0.000004 34 H : 0.132326 0.000740 35 H : 0.123788 0.000595 36 H : 0.137901 0.000032 37 H : 0.130980 0.000472 38 H : 0.122124 0.000761 39 H : 0.136618 0.000016 40 H : 0.129873 0.001016 41 H : 0.123830 0.000507 42 H : 0.144757 0.000311 43 H : 0.126265 -0.000055 44 H : 0.138550 0.000458 45 H : 0.118922 0.001571 46 H : 0.137421 0.000185 47 H : 0.135660 0.000226 48 H : 0.138663 0.000047 49 H : 0.130812 0.000873 50 H : 0.122714 0.000586 51 H : 0.136850 0.000047 52 H : 0.129227 0.000447 53 H : 0.120887 0.000797 54 H : 0.135935 0.000008 55 H : 0.128813 0.001035 56 H : 0.123595 0.000449 57 H : 0.150047 0.000420 58 H : 0.126558 0.000205 59 H : 0.142926 0.000440 60 C : 0.486424 0.010619 61 C : -0.323036 0.000887 62 H : 0.190213 0.000832 63 H : 0.188233 0.000235 64 H : 0.189150 -0.000151 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Fes : 6.315865 s : 6.315865 pz : 4.325845 p : 12.944090 px : 4.302728 py : 4.315517 dz2 : 1.569058 d : 7.049606 dxz : 1.473944 dyz : 1.462909 dx2y2 : 1.285967 dxy : 1.257728 f0 : 0.009360 f : 0.024563 f+1 : 0.004403 f-1 : 0.004398 f+2 : 0.001201 f-2 : 0.000911 f+3 : 0.002687 f-3 : 0.001602 g0 : 0.000094 g : 0.000202 g+1 : 0.000034 g-1 : 0.000032 g+2 : 0.000005 g-2 : 0.000004 g+3 : 0.000006 g-3 : 0.000003 g+4 : 0.000013 g-4 : 0.000009 1 O s : 3.658122 s : 3.658122 pz : 1.652614 p : 4.740917 px : 1.532685 py : 1.555618 dz2 : 0.016394 d : 0.031829 dxz : 0.007235 dyz : 0.007414 dx2y2 : 0.000405 dxy : 0.000381 f0 : 0.001067 f : 0.002196 f+1 : 0.000521 f-1 : 0.000520 f+2 : 0.000042 f-2 : 0.000040 f+3 : 0.000004 f-3 : 0.000002 2 N s : 3.342457 s : 3.342457 pz : 1.190458 p : 3.833652 px : 1.452894 py : 1.190300 dz2 : 0.017911 d : 0.155800 dxz : 0.048048 dyz : 0.002538 dx2y2 : 0.046197 dxy : 0.041106 f0 : 0.002412 f : 0.024209 f+1 : 0.004361 f-1 : 0.000315 f+2 : 0.004356 f-2 : 0.000765 f+3 : 0.006435 f-3 : 0.005565 3 N s : 3.227876 s : 3.227876 pz : 1.269397 p : 4.169816 px : 1.461481 py : 1.438938 dz2 : 0.065824 d : 0.226324 dxz : 0.037305 dyz : 0.072909 dx2y2 : 0.027339 dxy : 0.022947 f0 : 0.003904 f : 0.020974 f+1 : 0.002437 f-1 : 0.005071 f+2 : 0.003812 f-2 : 0.002969 f+3 : 0.001367 f-3 : 0.001415 4 N s : 3.226835 s : 3.226835 pz : 1.297505 p : 4.167677 px : 1.484871 py : 1.385301 dz2 : 0.057995 d : 0.227967 dxz : 0.049348 dyz : 0.054198 dx2y2 : 0.032397 dxy : 0.034029 f0 : 0.003119 f : 0.021322 f+1 : 0.002670 f-1 : 0.004292 f+2 : 0.003615 f-2 : 0.003898 f+3 : 0.001872 f-3 : 0.001856 5 N s : 3.224021 s : 3.224021 pz : 1.609072 p : 4.224567 px : 1.325991 py : 1.289504 dz2 : 0.043713 d : 0.306626 dxz : 0.051670 dyz : 0.042505 dx2y2 : 0.078728 dxy : 0.090010 f0 : 0.002137 f : 0.022713 f+1 : 0.002745 f-1 : 0.002415 f+2 : 0.003105 f-2 : 0.003723 f+3 : 0.003351 f-3 : 0.005237 6 N s : 3.057179 s : 3.057179 pz : 1.551021 p : 3.922708 px : 1.212478 py : 1.159209 dz2 : 0.005473 d : 0.066232 dxz : 0.007280 dyz : 0.008779 dx2y2 : 0.022504 dxy : 0.022194 7 N s : 3.054263 s : 3.054263 pz : 1.193893 p : 3.892617 px : 1.295211 py : 1.403513 dz2 : 0.017984 d : 0.066950 dxz : 0.018362 dyz : 0.011679 dx2y2 : 0.009285 dxy : 0.009640 8 N s : 3.056728 s : 3.056728 pz : 1.586708 p : 3.928546 px : 1.160355 py : 1.181483 dz2 : 0.004894 d : 0.066003 dxz : 0.008251 dyz : 0.006728 dx2y2 : 0.022892 dxy : 0.023239 9 N s : 3.054148 s : 3.054148 pz : 1.228871 p : 3.895601 px : 1.188531 py : 1.478199 dz2 : 0.016864 d : 0.066844 dxz : 0.020315 dyz : 0.008087 dx2y2 : 0.010317 dxy : 0.011262 10 C s : 2.823294 s : 2.823294 pz : 0.881342 p : 2.993085 px : 1.071198 py : 1.040546 dz2 : 0.032673 d : 0.118333 dxz : 0.022326 dyz : 0.028071 dx2y2 : 0.024134 dxy : 0.011129 11 C s : 2.833271 s : 2.833271 pz : 1.042094 p : 2.985916 px : 1.046165 py : 0.897656 dz2 : 0.026319 d : 0.115922 dxz : 0.006563 dyz : 0.030811 dx2y2 : 0.032838 dxy : 0.019391 12 C s : 2.834526 s : 2.834526 pz : 1.033745 p : 2.983944 px : 0.989431 py : 0.960767 dz2 : 0.020889 d : 0.116687 dxz : 0.034948 dyz : 0.012233 dx2y2 : 0.016093 dxy : 0.032524 13 C s : 2.822667 s : 2.822667 pz : 0.913646 p : 2.997623 px : 1.012691 py : 1.071286 dz2 : 0.033688 d : 0.118506 dxz : 0.033020 dyz : 0.013200 dx2y2 : 0.005861 dxy : 0.032736 14 C s : 2.708453 s : 2.708453 pz : 0.907188 p : 2.701010 px : 0.884514 py : 0.909308 dz2 : 0.041915 d : 0.248869 dxz : 0.045945 dyz : 0.065565 dx2y2 : 0.046068 dxy : 0.049376 15 C s : 2.946083 s : 2.946083 pz : 1.131037 p : 3.199894 px : 0.925016 py : 1.143841 dz2 : 0.020574 d : 0.099803 dxz : 0.024285 dyz : 0.013822 dx2y2 : 0.023184 dxy : 0.017938 16 C s : 2.948968 s : 2.948968 pz : 1.135206 p : 3.203500 px : 1.094725 py : 0.973569 dz2 : 0.016596 d : 0.099869 dxz : 0.006661 dyz : 0.035239 dx2y2 : 0.022333 dxy : 0.019042 17 C s : 2.947289 s : 2.947289 pz : 0.944430 p : 3.199889 px : 1.140363 py : 1.115096 dz2 : 0.028031 d : 0.099261 dxz : 0.011993 dyz : 0.032209 dx2y2 : 0.008198 dxy : 0.018830 18 C s : 2.943897 s : 2.943897 pz : 1.144624 p : 3.191177 px : 0.999320 py : 1.047232 dz2 : 0.019901 d : 0.099602 dxz : 0.011545 dyz : 0.013616 dx2y2 : 0.027613 dxy : 0.026927 19 C s : 2.874300 s : 2.874300 pz : 1.026880 p : 3.075225 px : 0.950076 py : 1.098269 dz2 : 0.036496 d : 0.099162 dxz : 0.018312 dyz : 0.004067 dx2y2 : 0.012204 dxy : 0.028083 20 C s : 2.707627 s : 2.707627 pz : 0.893488 p : 2.700663 px : 0.913119 py : 0.894057 dz2 : 0.033064 d : 0.249121 dxz : 0.069350 dyz : 0.029102 dx2y2 : 0.055508 dxy : 0.062097 21 C s : 2.946081 s : 2.946081 pz : 1.143667 p : 3.200779 px : 0.996458 py : 1.060653 dz2 : 0.016233 d : 0.100100 dxz : 0.035298 dyz : 0.006062 dx2y2 : 0.018284 dxy : 0.024223 22 C s : 2.948384 s : 2.948384 pz : 1.142123 p : 3.201564 px : 1.139572 py : 0.919869 dz2 : 0.018195 d : 0.100320 dxz : 0.017076 dyz : 0.022498 dx2y2 : 0.022286 dxy : 0.020265 23 C s : 2.946723 s : 2.946723 pz : 0.935388 p : 3.199764 px : 1.143232 py : 1.121144 dz2 : 0.030968 d : 0.099656 dxz : 0.018723 dyz : 0.022390 dx2y2 : 0.020797 dxy : 0.006779 24 C s : 2.942068 s : 2.942068 pz : 1.125105 p : 3.186893 px : 0.934307 py : 1.127481 dz2 : 0.022918 d : 0.099618 dxz : 0.016392 dyz : 0.006844 dx2y2 : 0.023618 dxy : 0.029845 25 H s : 0.868176 s : 0.868176 26 H s : 0.863992 s : 0.863992 27 H s : 0.856515 s : 0.856515 28 H s : 0.873602 s : 0.873602 29 H s : 0.858484 s : 0.858484 30 H s : 0.875669 s : 0.875669 31 H s : 0.864191 s : 0.864191 32 H s : 0.861436 s : 0.861436 33 H s : 0.857531 s : 0.857531 34 H s : 0.867674 s : 0.867674 35 H s : 0.876212 s : 0.876212 36 H s : 0.862099 s : 0.862099 37 H s : 0.869020 s : 0.869020 38 H s : 0.877876 s : 0.877876 39 H s : 0.863382 s : 0.863382 40 H s : 0.870127 s : 0.870127 41 H s : 0.876170 s : 0.876170 42 H s : 0.855243 s : 0.855243 43 H s : 0.873735 s : 0.873735 44 H s : 0.861450 s : 0.861450 45 H s : 0.881078 s : 0.881078 46 H s : 0.862579 s : 0.862579 47 H s : 0.864340 s : 0.864340 48 H s : 0.861337 s : 0.861337 49 H s : 0.869188 s : 0.869188 50 H s : 0.877286 s : 0.877286 51 H s : 0.863150 s : 0.863150 52 H s : 0.870773 s : 0.870773 53 H s : 0.879113 s : 0.879113 54 H s : 0.864065 s : 0.864065 55 H s : 0.871187 s : 0.871187 56 H s : 0.876405 s : 0.876405 57 H s : 0.849953 s : 0.849953 58 H s : 0.873442 s : 0.873442 59 H s : 0.857074 s : 0.857074 60 C s : 2.768083 s : 2.768083 pz : 0.804805 p : 2.646486 px : 1.064088 py : 0.777593 dz2 : 0.010340 d : 0.099008 dxz : 0.030436 dyz : 0.001953 dx2y2 : 0.025930 dxy : 0.030348 61 C s : 2.931696 s : 2.931696 pz : 1.143242 p : 3.320532 px : 1.029771 py : 1.147519 dz2 : 0.011347 d : 0.070808 dxz : 0.013640 dyz : 0.014239 dx2y2 : 0.020899 dxy : 0.010684 62 H s : 0.809787 s : 0.809787 63 H s : 0.811767 s : 0.811767 64 H s : 0.810850 s : 0.810850 SPIN 0 Fes : 0.017309 s : 0.017309 pz : 0.038291 p : 0.072099 px : 0.013697 py : 0.020111 dz2 : 0.665829 d : 3.758211 dxz : 0.669513 dyz : 0.684816 dx2y2 : 0.870477 dxy : 0.867576 f0 : 0.000525 f : 0.003479 f+1 : 0.001254 f-1 : 0.001279 f+2 : 0.000102 f-2 : 0.000031 f+3 : 0.000196 f-3 : 0.000092 g0 : 0.000020 g : 0.000045 g+1 : 0.000012 g-1 : 0.000010 g+2 : 0.000001 g-2 : 0.000001 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 1 O s : 0.012347 s : 0.012347 pz : 0.168324 p : 0.770869 px : 0.312375 py : 0.290170 dz2 : 0.004116 d : 0.008792 dxz : 0.001955 dyz : 0.002265 dx2y2 : 0.000237 dxy : 0.000218 f0 : 0.000401 f : 0.000882 f+1 : 0.000201 f-1 : 0.000214 f+2 : 0.000033 f-2 : 0.000031 f+3 : 0.000000 f-3 : 0.000000 2 N s : 0.014137 s : 0.014137 pz : 0.002735 p : 0.017972 px : 0.015649 py : -0.000412 dz2 : 0.000692 d : 0.013984 dxz : 0.003025 dyz : 0.000239 dx2y2 : 0.005294 dxy : 0.004733 f0 : 0.000000 f : 0.000085 f+1 : 0.000008 f-1 : 0.000000 f+2 : 0.000002 f-2 : 0.000009 f+3 : 0.000044 f-3 : 0.000021 3 N s : 0.012941 s : 0.012941 pz : 0.005667 p : 0.062265 px : 0.019817 py : 0.036781 dz2 : 0.000909 d : 0.012201 dxz : 0.000140 dyz : 0.003065 dx2y2 : 0.003509 dxy : 0.004579 f0 : 0.000162 f : 0.000698 f+1 : 0.000009 f-1 : 0.000093 f+2 : 0.000118 f-2 : 0.000146 f+3 : 0.000066 f-3 : 0.000105 4 N s : 0.012700 s : 0.012700 pz : 0.005884 p : 0.055863 px : 0.030310 py : 0.019668 dz2 : 0.001068 d : 0.011860 dxz : 0.001987 dyz : 0.001183 dx2y2 : 0.004471 dxy : 0.003151 f0 : 0.000105 f : 0.000644 f+1 : 0.000053 f-1 : 0.000036 f+2 : 0.000070 f-2 : 0.000133 f+3 : 0.000097 f-3 : 0.000151 5 N s : 0.004574 s : 0.004574 pz : 0.020984 p : 0.025432 px : 0.003209 py : 0.001239 dz2 : 0.001057 d : 0.001377 dxz : 0.000172 dyz : 0.000193 dx2y2 : 0.000010 dxy : -0.000055 f0 : 0.000038 f : 0.000041 f+1 : 0.000007 f-1 : -0.000000 f+2 : -0.000005 f-2 : 0.000003 f+3 : 0.000000 f-3 : -0.000002 6 N s : 0.000957 s : 0.000957 pz : 0.010126 p : 0.012854 px : 0.001700 py : 0.001027 dz2 : 0.000002 d : 0.000139 dxz : 0.000006 dyz : 0.000050 dx2y2 : 0.000065 dxy : 0.000015 7 N s : 0.000497 s : 0.000497 pz : 0.001807 p : 0.009401 px : 0.002159 py : 0.005435 dz2 : 0.000108 d : 0.000119 dxz : 0.000012 dyz : -0.000010 dx2y2 : 0.000010 dxy : -0.000001 8 N s : 0.000943 s : 0.000943 pz : 0.011777 p : 0.013306 px : 0.000916 py : 0.000612 dz2 : -0.000000 d : 0.000076 dxz : 0.000051 dyz : 0.000018 dx2y2 : -0.000010 dxy : 0.000018 9 N s : 0.000374 s : 0.000374 pz : 0.002357 p : 0.010283 px : 0.001053 py : 0.006873 dz2 : 0.000080 d : 0.000093 dxz : 0.000005 dyz : 0.000022 dx2y2 : -0.000009 dxy : -0.000005 10 C s : 0.000170 s : 0.000170 pz : 0.001278 p : 0.000747 px : -0.000494 py : -0.000038 dz2 : 0.000216 d : 0.001410 dxz : 0.000242 dyz : 0.000826 dx2y2 : 0.000123 dxy : 0.000004 11 C s : 0.000342 s : 0.000342 pz : 0.000346 p : 0.000416 px : -0.000081 py : 0.000151 dz2 : -0.000049 d : 0.000315 dxz : 0.000032 dyz : 0.000244 dx2y2 : 0.000059 dxy : 0.000029 12 C s : 0.000003 s : 0.000003 pz : 0.000255 p : -0.000014 px : 0.000185 py : -0.000454 dz2 : -0.000014 d : 0.000367 dxz : 0.000250 dyz : 0.000096 dx2y2 : 0.000014 dxy : 0.000022 13 C s : 0.000009 s : 0.000009 pz : 0.001170 p : 0.000416 px : -0.000372 py : -0.000382 dz2 : 0.000338 d : 0.001270 dxz : 0.000380 dyz : 0.000288 dx2y2 : 0.000051 dxy : 0.000214 14 C s : -0.000110 s : -0.000110 pz : 0.004237 p : 0.008737 px : 0.004782 py : -0.000282 dz2 : 0.000689 d : 0.002552 dxz : 0.000731 dyz : 0.000009 dx2y2 : 0.000595 dxy : 0.000528 15 C s : -0.000109 s : -0.000109 pz : -0.000185 p : -0.000721 px : -0.000380 py : -0.000157 dz2 : 0.000086 d : 0.000373 dxz : 0.000216 dyz : 0.000034 dx2y2 : 0.000028 dxy : 0.000009 16 C s : -0.000057 s : -0.000057 pz : -0.000159 p : -0.000012 px : 0.000100 py : 0.000048 dz2 : 0.000048 d : 0.000352 dxz : 0.000012 dyz : 0.000224 dx2y2 : 0.000032 dxy : 0.000037 17 C s : 0.000034 s : 0.000034 pz : 0.000330 p : 0.000435 px : 0.000108 py : -0.000003 dz2 : 0.000082 d : 0.000261 dxz : 0.000049 dyz : 0.000102 dx2y2 : 0.000006 dxy : 0.000022 18 C s : -0.000290 s : -0.000290 pz : 0.000190 p : -0.000213 px : -0.000229 py : -0.000174 dz2 : 0.000038 d : 0.000157 dxz : 0.000011 dyz : 0.000005 dx2y2 : 0.000132 dxy : -0.000028 19 C s : -0.000128 s : -0.000128 pz : -0.000319 p : -0.000776 px : -0.000441 py : -0.000016 dz2 : 0.000395 d : 0.000585 dxz : 0.000136 dyz : 0.000007 dx2y2 : 0.000036 dxy : 0.000010 20 C s : -0.000097 s : -0.000097 pz : 0.005695 p : 0.006989 px : 0.000232 py : 0.001062 dz2 : 0.000792 d : 0.002304 dxz : 0.000368 dyz : 0.000039 dx2y2 : 0.000338 dxy : 0.000767 21 C s : -0.000082 s : -0.000082 pz : -0.000134 p : -0.000632 px : -0.000290 py : -0.000208 dz2 : 0.000008 d : 0.000388 dxz : 0.000289 dyz : 0.000056 dx2y2 : 0.000010 dxy : 0.000025 22 C s : -0.000092 s : -0.000092 pz : -0.000150 p : -0.000210 px : -0.000113 py : 0.000053 dz2 : 0.000031 d : 0.000359 dxz : 0.000041 dyz : 0.000247 dx2y2 : 0.000013 dxy : 0.000026 23 C s : 0.000063 s : 0.000063 pz : 0.000213 p : 0.000229 px : 0.000014 py : 0.000002 dz2 : 0.000103 d : 0.000260 dxz : 0.000024 dyz : 0.000099 dx2y2 : 0.000031 dxy : 0.000002 24 C s : -0.000104 s : -0.000104 pz : -0.000097 p : -0.000155 px : -0.000318 py : 0.000260 dz2 : 0.000088 d : 0.000228 dxz : 0.000015 dyz : 0.000018 dx2y2 : -0.000012 dxy : 0.000119 25 H s : 0.001020 s : 0.001020 26 H s : 0.002980 s : 0.002980 27 H s : 0.000147 s : 0.000147 28 H s : 0.000357 s : 0.000357 29 H s : 0.000069 s : 0.000069 30 H s : 0.000783 s : 0.000783 31 H s : 0.000723 s : 0.000723 32 H s : 0.003492 s : 0.003492 33 H s : -0.000004 s : -0.000004 34 H s : 0.000740 s : 0.000740 35 H s : 0.000595 s : 0.000595 36 H s : 0.000032 s : 0.000032 37 H s : 0.000472 s : 0.000472 38 H s : 0.000761 s : 0.000761 39 H s : 0.000016 s : 0.000016 40 H s : 0.001016 s : 0.001016 41 H s : 0.000507 s : 0.000507 42 H s : 0.000311 s : 0.000311 43 H s : -0.000055 s : -0.000055 44 H s : 0.000458 s : 0.000458 45 H s : 0.001571 s : 0.001571 46 H s : 0.000185 s : 0.000185 47 H s : 0.000226 s : 0.000226 48 H s : 0.000047 s : 0.000047 49 H s : 0.000873 s : 0.000873 50 H s : 0.000586 s : 0.000586 51 H s : 0.000047 s : 0.000047 52 H s : 0.000447 s : 0.000447 53 H s : 0.000797 s : 0.000797 54 H s : 0.000008 s : 0.000008 55 H s : 0.001035 s : 0.001035 56 H s : 0.000449 s : 0.000449 57 H s : 0.000420 s : 0.000420 58 H s : 0.000205 s : 0.000205 59 H s : 0.000440 s : 0.000440 60 C s : 0.001268 s : 0.001268 pz : -0.002794 p : 0.008975 px : 0.002172 py : 0.009597 dz2 : 0.000082 d : 0.000377 dxz : 0.000140 dyz : 0.000000 dx2y2 : 0.000170 dxy : -0.000016 61 C s : 0.000195 s : 0.000195 pz : 0.000055 p : 0.000540 px : 0.000337 py : 0.000148 dz2 : 0.000012 d : 0.000152 dxz : -0.000084 dyz : 0.000020 dx2y2 : 0.000014 dxy : 0.000189 62 H s : 0.000832 s : 0.000832 63 H s : 0.000235 s : 0.000235 64 H s : -0.000151 s : -0.000151 ***************************** * 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 25.1300 26.0000 0.8700 6.4909 3.3055 3.1854 1 O 8.7509 8.0000 -0.7509 2.0333 1.7849 0.2484 2 N 7.4448 7.0000 -0.4448 2.8430 2.8415 0.0015 3 N 7.8110 7.0000 -0.8110 3.0359 3.0317 0.0043 4 N 7.8081 7.0000 -0.8081 3.0252 3.0214 0.0039 5 N 7.8195 7.0000 -0.8195 3.2810 3.2800 0.0010 6 N 7.3094 7.0000 -0.3094 3.3684 3.3682 0.0002 7 N 7.2850 7.0000 -0.2850 3.4040 3.4039 0.0001 8 N 7.3125 7.0000 -0.3125 3.3525 3.3524 0.0002 9 N 7.2937 7.0000 -0.2937 3.3970 3.3968 0.0001 10 C 5.8880 6.0000 0.1120 4.0081 4.0081 0.0000 11 C 5.9074 6.0000 0.0926 4.0178 4.0178 0.0000 12 C 5.8892 6.0000 0.1108 4.0013 4.0013 0.0000 13 C 5.9432 6.0000 0.0568 3.9986 3.9986 0.0000 14 C 5.5685 6.0000 0.4315 4.0738 4.0737 0.0001 15 C 6.2102 6.0000 -0.2102 3.8651 3.8651 0.0000 16 C 6.2094 6.0000 -0.2094 3.8599 3.8599 0.0000 17 C 6.1979 6.0000 -0.1979 3.8623 3.8623 0.0000 18 C 6.2170 6.0000 -0.2170 3.8613 3.8613 0.0000 19 C 6.0648 6.0000 -0.0648 3.9100 3.9100 0.0000 20 C 5.5629 6.0000 0.4371 4.0798 4.0797 0.0001 21 C 6.2169 6.0000 -0.2169 3.8564 3.8564 0.0000 22 C 6.2000 6.0000 -0.2000 3.8593 3.8593 0.0000 23 C 6.1953 6.0000 -0.1953 3.8640 3.8640 0.0000 24 C 6.2030 6.0000 -0.2030 3.8662 3.8662 0.0000 25 H 0.8950 1.0000 0.1050 0.9566 0.9566 0.0000 26 H 0.8995 1.0000 0.1005 0.9550 0.9550 0.0000 27 H 0.8913 1.0000 0.1087 0.9674 0.9674 0.0000 28 H 0.9051 1.0000 0.0949 0.9610 0.9610 0.0000 29 H 0.9032 1.0000 0.0968 0.9649 0.9649 0.0000 30 H 0.9055 1.0000 0.0945 0.9553 0.9553 0.0000 31 H 0.8758 1.0000 0.1242 0.9514 0.9514 0.0000 32 H 0.8865 1.0000 0.1135 0.9534 0.9534 0.0000 33 H 0.8276 1.0000 0.1724 0.9536 0.9536 0.0000 34 H 0.8535 1.0000 0.1465 0.9488 0.9488 0.0000 35 H 0.8656 1.0000 0.1344 0.9512 0.9512 0.0000 36 H 0.8425 1.0000 0.1575 0.9577 0.9577 0.0000 37 H 0.8520 1.0000 0.1480 0.9486 0.9486 0.0000 38 H 0.8660 1.0000 0.1340 0.9517 0.9517 0.0000 39 H 0.8457 1.0000 0.1543 0.9577 0.9577 0.0000 40 H 0.8571 1.0000 0.1429 0.9574 0.9574 0.0000 41 H 0.8655 1.0000 0.1345 0.9499 0.9499 0.0000 42 H 0.8314 1.0000 0.1686 0.9558 0.9558 0.0000 43 H 0.8677 1.0000 0.1323 0.9477 0.9477 0.0000 44 H 0.8383 1.0000 0.1617 0.9622 0.9622 0.0000 45 H 0.8917 1.0000 0.1083 0.9524 0.9524 0.0000 46 H 0.8701 1.0000 0.1299 0.9545 0.9545 0.0000 47 H 0.8638 1.0000 0.1362 0.9610 0.9610 0.0000 48 H 0.8257 1.0000 0.1743 0.9631 0.9631 0.0000 49 H 0.8556 1.0000 0.1444 0.9488 0.9488 0.0000 50 H 0.8670 1.0000 0.1330 0.9512 0.9512 0.0000 51 H 0.8463 1.0000 0.1537 0.9591 0.9591 0.0000 52 H 0.8571 1.0000 0.1429 0.9509 0.9509 0.0000 53 H 0.8678 1.0000 0.1322 0.9519 0.9519 0.0000 54 H 0.8485 1.0000 0.1515 0.9595 0.9595 0.0000 55 H 0.8600 1.0000 0.1400 0.9558 0.9558 0.0000 56 H 0.8655 1.0000 0.1345 0.9509 0.9509 0.0000 57 H 0.8304 1.0000 0.1696 0.9566 0.9566 0.0000 58 H 0.8689 1.0000 0.1311 0.9481 0.9481 0.0000 59 H 0.8355 1.0000 0.1645 0.9503 0.9503 0.0000 60 C 5.7232 6.0000 0.2768 3.7573 3.7571 0.0002 61 C 6.2176 6.0000 -0.2176 3.8998 3.8998 0.0000 62 H 0.7968 1.0000 0.2032 0.9385 0.9385 0.0000 63 H 0.7981 1.0000 0.2019 0.9398 0.9398 0.0000 64 H 0.7967 1.0000 0.2033 0.9381 0.9381 0.0000 Mayer bond orders larger than 0.1 B( 0-Fe, 1-O ) : 1.7564 B( 0-Fe, 2-N ) : 0.3599 B( 0-Fe, 3-N ) : 0.3893 B( 0-Fe, 4-N ) : 0.3533 B( 2-N , 60-C ) : 2.4491 B( 3-N , 10-C ) : 1.0059 B( 3-N , 14-C ) : 1.3981 B( 4-N , 13-C ) : 0.9947 B( 4-N , 20-C ) : 1.4359 B( 5-N , 11-C ) : 0.9824 B( 5-N , 12-C ) : 1.0229 B( 5-N , 19-C ) : 1.0642 B( 6-N , 14-C ) : 1.2340 B( 6-N , 15-C ) : 0.9973 B( 6-N , 16-C ) : 0.9844 B( 7-N , 14-C ) : 1.2557 B( 7-N , 17-C ) : 0.9844 B( 7-N , 18-C ) : 1.0014 B( 8-N , 20-C ) : 1.2239 B( 8-N , 21-C ) : 0.9937 B( 8-N , 22-C ) : 0.9840 B( 9-N , 20-C ) : 1.2390 B( 9-N , 23-C ) : 0.9868 B( 9-N , 24-C ) : 1.0027 B( 10-C , 11-C ) : 1.1507 B( 10-C , 25-H ) : 0.8445 B( 10-C , 26-H ) : 0.8827 B( 11-C , 27-H ) : 0.8770 B( 11-C , 28-H ) : 0.8855 B( 12-C , 13-C ) : 1.1321 B( 12-C , 29-H ) : 0.8878 B( 12-C , 30-H ) : 0.8852 B( 13-C , 31-H ) : 0.8574 B( 13-C , 32-H ) : 0.8822 B( 15-C , 33-H ) : 0.9375 B( 15-C , 34-H ) : 0.9369 B( 15-C , 35-H ) : 0.9365 B( 16-C , 36-H ) : 0.9421 B( 16-C , 37-H ) : 0.9398 B( 16-C , 38-H ) : 0.9392 B( 17-C , 39-H ) : 0.9417 B( 17-C , 40-H ) : 0.9354 B( 17-C , 41-H ) : 0.9434 B( 18-C , 42-H ) : 0.9280 B( 18-C , 43-H ) : 0.9342 B( 18-C , 44-H ) : 0.9101 B( 19-C , 45-H ) : 0.9133 B( 19-C , 46-H ) : 0.9270 B( 19-C , 47-H ) : 0.9264 B( 21-C , 48-H ) : 0.9324 B( 21-C , 49-H ) : 0.9383 B( 21-C , 50-H ) : 0.9376 B( 22-C , 51-H ) : 0.9440 B( 22-C , 52-H ) : 0.9410 B( 22-C , 53-H ) : 0.9402 B( 23-C , 54-H ) : 0.9433 B( 23-C , 55-H ) : 0.9368 B( 23-C , 56-H ) : 0.9438 B( 24-C , 57-H ) : 0.9233 B( 24-C , 58-H ) : 0.9323 B( 24-C , 59-H ) : 0.9121 B( 60-C , 61-C ) : 1.1916 B( 61-C , 62-H ) : 0.8949 B( 61-C , 63-H ) : 0.8958 B( 61-C , 64-H ) : 0.8950 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 33 sec Total time .... 213.849 sec Sum of individual times .... 210.962 sec ( 98.7%) Fock matrix formation .... 199.666 sec ( 93.4%) Split-RI-J .... 22.540 sec ( 11.3% of F) Chain of spheres X .... 139.156 sec ( 69.7% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 13.564 sec ( 6.8% of F) Basis function eval. .... 1.370 sec ( 10.1% of XC) Density eval. .... 2.893 sec ( 21.3% of XC) XC-Functional eval. .... 0.207 sec ( 1.5% of XC) XC-Potential eval. .... 2.966 sec ( 21.9% of XC) Diagonalization .... 4.815 sec ( 2.3%) Density matrix formation .... 0.222 sec ( 0.1%) Population analysis .... 0.239 sec ( 0.1%) Initial guess .... 0.818 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.790 sec ( 0.8%) Grid generation .... 3.411 sec ( 1.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2444.322963834952 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 002_Freq_O-.gbw Electron density file ... 002_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.602771, 0.238270 0.517590) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 9.00986 -1.46783 0.66004 Nuclear contribution : -7.98372 1.85295 -2.90998 ----------------------------------------- Total Dipole Moment : 1.02614 0.38513 -2.24994 ----------------------------------------- Magnitude (a.u.) : 2.50270 Magnitude (Debye) : 6.36136 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.007553 0.004705 0.003999 Rotational constants in MHz : 226.433314 141.055056 119.895466 Dipole components along the rotational axes: x,y,z [a.u.] : -0.846476 1.902149 -1.388821 x,y,z [Debye]: -2.151572 4.834878 -3.530103 ************************************************************ * 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 ... 65 Basis set dimensions ... 589 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.4 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 349.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.6 sec) Transforming the overlap derivative matrices ... done ( 0.8 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 64.4 sec) Making the Q(x) pseudodensities ... done ( 1.6 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 1.1 sec) Calculating energy weighted overlap derivatives ... done ( 0.3 sec) Two electron integral derivatives (RI) ... done ( 117.0 sec) Exchange-correlation integral derivatives ... done ( 177.4 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 2.4 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 271.6 sec) XC Response fock operator R(S(x)) ... done ( 83.6 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 16.5 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.067049645144 CP-SCF ITERATION 2: 0.003597152678 CP-SCF ITERATION 3: 0.000770813202 CP-SCF ITERATION 4: 0.000225058487 CP-SCF ITERATION 5: 0.000033343663 CP-SCF ITERATION 6: 0.000008470934 CP-SCF ITERATION 7: 0.000001955414 CP-SCF ITERATION 8: 0.000000401699 CP-SCF ITERATION 9: 0.000000073430 CP-SCF ITERATION 10: 0.000000020330 CP-SCF ITERATION 11: 0.000000009965 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.014825506815 CP-SCF ITERATION 2: 0.001053759692 CP-SCF ITERATION 3: 0.000427469762 CP-SCF ITERATION 4: 0.000042370786 CP-SCF ITERATION 5: 0.000004651208 CP-SCF ITERATION 6: 0.000001102891 CP-SCF ITERATION 7: 0.000000374643 CP-SCF ITERATION 8: 0.000000124502 CP-SCF ITERATION 9: 0.000000013775 CP-SCF ITERATION 10: 0.000000009691 ... done ( 2979.7 sec) Forming perturbed density Hessian contributions ... done ( 6.3 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 5.3 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.5 sec) 2nd integral derivative contribs (RI) ... done ( 423.2 sec) Exchange-correlation Hessian ... done ( 74.5 sec) Dipol derivatives ... done ( 15.0 sec) Total SCF Hessian time: 0 days 1 hours 17 min 36 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 3205.0 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: -117.19 cm**-1 ***imaginary mode*** 7: -5.26 cm**-1 ***imaginary mode*** 8: 23.03 cm**-1 9: 24.16 cm**-1 10: 33.72 cm**-1 11: 42.20 cm**-1 12: 53.49 cm**-1 13: 70.14 cm**-1 14: 73.05 cm**-1 15: 93.51 cm**-1 16: 98.22 cm**-1 17: 110.74 cm**-1 18: 115.96 cm**-1 19: 125.03 cm**-1 20: 127.72 cm**-1 21: 133.24 cm**-1 22: 143.86 cm**-1 23: 146.00 cm**-1 24: 150.49 cm**-1 25: 156.87 cm**-1 26: 159.49 cm**-1 27: 167.72 cm**-1 28: 174.81 cm**-1 29: 184.44 cm**-1 30: 191.90 cm**-1 31: 195.27 cm**-1 32: 205.32 cm**-1 33: 208.46 cm**-1 34: 210.35 cm**-1 35: 218.44 cm**-1 36: 220.33 cm**-1 37: 239.24 cm**-1 38: 243.96 cm**-1 39: 252.15 cm**-1 40: 259.02 cm**-1 41: 279.18 cm**-1 42: 283.27 cm**-1 43: 290.09 cm**-1 44: 321.36 cm**-1 45: 323.25 cm**-1 46: 337.75 cm**-1 47: 345.93 cm**-1 48: 355.04 cm**-1 49: 357.61 cm**-1 50: 373.30 cm**-1 51: 376.03 cm**-1 52: 381.25 cm**-1 53: 397.15 cm**-1 54: 402.94 cm**-1 55: 408.39 cm**-1 56: 415.07 cm**-1 57: 416.96 cm**-1 58: 447.58 cm**-1 59: 530.26 cm**-1 60: 533.21 cm**-1 61: 542.44 cm**-1 62: 565.10 cm**-1 63: 596.16 cm**-1 64: 600.14 cm**-1 65: 737.00 cm**-1 66: 739.14 cm**-1 67: 758.12 cm**-1 68: 781.05 cm**-1 69: 787.83 cm**-1 70: 820.71 cm**-1 71: 907.37 cm**-1 72: 915.73 cm**-1 73: 934.85 cm**-1 74: 955.95 cm**-1 75: 968.83 cm**-1 76: 976.99 cm**-1 77: 1015.56 cm**-1 78: 1016.17 cm**-1 79: 1018.44 cm**-1 80: 1047.45 cm**-1 81: 1055.89 cm**-1 82: 1064.72 cm**-1 83: 1071.84 cm**-1 84: 1073.22 cm**-1 85: 1074.40 cm**-1 86: 1075.34 cm**-1 87: 1076.70 cm**-1 88: 1078.22 cm**-1 89: 1104.79 cm**-1 90: 1106.44 cm**-1 91: 1113.97 cm**-1 92: 1114.36 cm**-1 93: 1115.34 cm**-1 94: 1117.04 cm**-1 95: 1144.70 cm**-1 96: 1153.57 cm**-1 97: 1153.86 cm**-1 98: 1156.22 cm**-1 99: 1156.68 cm**-1 100: 1168.47 cm**-1 101: 1173.93 cm**-1 102: 1175.64 cm**-1 103: 1211.79 cm**-1 104: 1267.69 cm**-1 105: 1275.67 cm**-1 106: 1294.50 cm**-1 107: 1295.70 cm**-1 108: 1298.10 cm**-1 109: 1310.07 cm**-1 110: 1312.99 cm**-1 111: 1315.02 cm**-1 112: 1350.04 cm**-1 113: 1357.58 cm**-1 114: 1361.37 cm**-1 115: 1372.16 cm**-1 116: 1376.82 cm**-1 117: 1385.04 cm**-1 118: 1387.67 cm**-1 119: 1395.51 cm**-1 120: 1402.56 cm**-1 121: 1408.51 cm**-1 122: 1408.78 cm**-1 123: 1410.72 cm**-1 124: 1411.52 cm**-1 125: 1416.01 cm**-1 126: 1416.80 cm**-1 127: 1421.05 cm**-1 128: 1425.26 cm**-1 129: 1426.31 cm**-1 130: 1430.46 cm**-1 131: 1430.68 cm**-1 132: 1438.63 cm**-1 133: 1439.31 cm**-1 134: 1439.91 cm**-1 135: 1440.33 cm**-1 136: 1441.17 cm**-1 137: 1441.83 cm**-1 138: 1444.75 cm**-1 139: 1445.96 cm**-1 140: 1450.00 cm**-1 141: 1450.85 cm**-1 142: 1452.00 cm**-1 143: 1453.90 cm**-1 144: 1457.01 cm**-1 145: 1460.20 cm**-1 146: 1462.09 cm**-1 147: 1464.50 cm**-1 148: 1466.27 cm**-1 149: 1467.64 cm**-1 150: 1475.41 cm**-1 151: 1478.44 cm**-1 152: 1585.11 cm**-1 153: 1589.89 cm**-1 154: 1603.30 cm**-1 155: 1611.05 cm**-1 156: 2377.93 cm**-1 157: 2960.59 cm**-1 158: 2970.91 cm**-1 159: 2980.56 cm**-1 160: 3001.57 cm**-1 161: 3003.69 cm**-1 162: 3005.85 cm**-1 163: 3007.92 cm**-1 164: 3008.74 cm**-1 165: 3009.17 cm**-1 166: 3010.09 cm**-1 167: 3011.80 cm**-1 168: 3013.95 cm**-1 169: 3015.85 cm**-1 170: 3039.61 cm**-1 171: 3067.13 cm**-1 172: 3070.41 cm**-1 173: 3073.40 cm**-1 174: 3075.80 cm**-1 175: 3078.55 cm**-1 176: 3081.44 cm**-1 177: 3083.12 cm**-1 178: 3084.72 cm**-1 179: 3086.98 cm**-1 180: 3088.20 cm**-1 181: 3089.21 cm**-1 182: 3089.56 cm**-1 183: 3101.28 cm**-1 184: 3141.16 cm**-1 185: 3143.62 cm**-1 186: 3148.71 cm**-1 187: 3149.25 cm**-1 188: 3159.99 cm**-1 189: 3160.74 cm**-1 190: 3160.85 cm**-1 191: 3161.67 cm**-1 192: 3166.23 cm**-1 193: 3168.60 cm**-1 194: 3168.62 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 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0.000014 0.000527 90 0.000005 0.000006 -0.000014 91 0.000010 -0.000000 0.000014 92 -0.000025 0.000020 -0.000043 93 -0.000235 -0.000190 -0.011686 94 0.000421 0.000255 0.015270 95 0.000209 0.000015 0.002603 96 0.000631 0.000071 0.005037 97 0.000787 0.000108 0.005591 98 0.000241 0.000025 0.001105 99 0.000000 -0.002891 0.000180 100 0.000000 0.005979 -0.000365 101 -0.000001 -0.000190 0.000007 102 0.000002 0.001720 -0.000011 103 -0.000002 0.002230 -0.000036 104 -0.000001 0.002672 -0.000042 105 0.000003 0.000155 0.000014 106 0.000000 0.000360 0.000016 107 -0.000003 -0.001008 -0.000027 108 0.000139 -0.042167 0.000496 109 0.000026 -0.007550 0.000077 110 -0.000017 0.005378 -0.000044 111 0.000009 -0.000532 0.000035 112 0.000029 -0.003572 0.000171 113 -0.000037 0.003484 -0.000193 114 0.000010 -0.008438 0.000042 115 0.000011 -0.008663 0.000063 116 0.000020 -0.019629 0.000137 117 -0.000219 -0.830750 -0.002425 118 -0.000109 -0.429882 -0.001241 119 -0.000012 -0.046210 -0.000102 120 -0.000005 0.004044 -0.000003 121 -0.000040 -0.173904 -0.000643 122 0.000034 0.146508 0.000576 123 -0.000055 -0.159972 -0.000839 124 0.000054 0.154250 0.000765 125 0.000015 0.050707 0.000289 126 -0.000090 -0.015747 -0.000650 127 -0.000105 -0.015233 -0.001277 128 -0.000436 -0.081874 -0.002497 129 0.000102 0.013763 0.003539 130 -0.000029 -0.007877 -0.001235 131 -0.000057 -0.008036 -0.001887 132 -0.000040 -0.007107 0.001539 133 -0.000020 0.022183 -0.010167 134 -0.000041 -0.011627 0.003701 135 0.000002 -0.000002 0.000015 136 -0.000006 0.000003 0.000014 137 0.000001 0.000023 0.000144 138 -0.000095 -0.000010 -0.000005 139 0.000170 0.000012 0.000011 140 -0.000058 -0.000006 -0.000005 141 0.000089 -0.000011 -0.000277 142 0.000107 -0.000014 -0.000307 143 0.000023 -0.000007 -0.000044 144 0.007942 -0.000871 0.281155 145 0.025493 -0.002779 0.896750 146 0.002228 -0.000207 0.079777 147 0.002202 -0.000340 0.117744 148 0.000802 -0.000109 0.045800 149 -0.003146 0.000520 -0.172724 150 0.003369 -0.000306 0.113163 151 0.000522 -0.000037 0.016140 152 0.005627 -0.000505 0.186515 153 0.031524 0.000141 -0.066320 154 -0.020105 -0.000084 0.042233 155 -0.005604 -0.000030 0.013508 156 0.003476 0.000046 -0.013148 157 0.001707 0.000021 -0.003553 158 0.003107 0.000050 -0.013105 159 0.006430 0.000029 -0.006782 160 0.003665 0.000021 -0.003513 161 -0.017377 -0.000073 0.018516 162 0.871347 -0.000183 -0.021418 163 -0.219130 0.000047 0.005292 164 -0.267317 0.000058 0.006604 165 0.152566 -0.000047 -0.003412 166 0.117128 -0.000043 -0.002578 167 0.145276 -0.000054 -0.003275 168 0.021125 -0.000007 -0.000617 169 -0.221895 0.000076 0.005748 170 0.014608 -0.000009 -0.000399 171 0.001641 0.000003 0.000158 172 0.005658 0.000013 0.000430 173 -0.041800 -0.000112 -0.003168 174 -0.001315 -0.000026 -0.000406 175 0.005684 0.000056 0.000793 176 -0.002249 -0.000017 -0.000178 177 -0.008438 -0.000037 -0.000260 178 -0.012214 -0.000059 -0.000508 179 -0.008161 -0.000032 -0.000272 180 0.000004 0.000002 -0.000002 181 -0.000001 -0.000004 -0.000003 182 0.000001 -0.000005 0.000002 183 -0.000002 0.000002 -0.000004 184 -0.000002 -0.000010 -0.000001 185 0.000008 -0.000006 0.000004 186 0.000009 -0.000015 0.000003 187 -0.000033 0.000023 -0.000026 188 -0.000003 0.000001 -0.000003 189 0.000001 0.000003 -0.000006 190 0.000007 0.000016 -0.000006 191 -0.000009 -0.000030 0.000007 192 -0.000013 0.000006 -0.000017 193 -0.000011 -0.000004 -0.000011 194 -0.000012 0.000001 -0.000012 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 23.03 2.906074 ( -1.367498 0.933697 -0.405255) 9: 24.16 6.010170 ( -0.132768 0.234142 -2.436744) 10: 33.72 2.280444 ( -1.293577 0.549709 -0.552197) 11: 42.20 1.397978 ( 0.424205 -0.345654 -1.048118) 12: 53.49 1.312696 ( 0.807257 0.741587 -0.333289) 13: 70.14 2.032657 ( 0.563030 0.884517 -0.966066) 14: 73.05 8.959650 ( 2.144641 -1.923468 -0.812671) 15: 93.51 2.421204 ( -0.131789 1.255219 0.910088) 16: 98.22 5.421140 ( -0.536313 1.003689 -2.031284) 17: 110.74 11.467291 ( 2.518341 2.095171 0.857619) 18: 115.96 5.975692 ( -2.250658 0.949026 0.097884) 19: 125.03 4.083040 ( -0.048163 2.002783 0.263784) 20: 127.72 17.455747 ( -0.419533 -4.039927 0.979147) 21: 133.24 10.676581 ( 2.260541 1.553064 -1.776099) 22: 143.86 5.272632 ( 1.552818 -1.603870 -0.537578) 23: 146.00 3.923135 ( 0.283864 -1.314904 -1.453817) 24: 150.49 1.903391 ( 0.510016 -1.153594 0.559014) 25: 156.87 2.887498 ( 0.333471 -0.971186 -1.353918) 26: 159.49 2.605181 ( 1.364954 0.422915 -0.750482) 27: 167.72 8.559109 ( -2.087558 -1.022183 -1.776613) 28: 174.81 12.604335 ( -2.036430 2.892448 0.301710) 29: 184.44 4.439974 ( 1.841090 0.858059 -0.560442) 30: 191.90 8.488190 ( 0.806451 -2.641961 -0.926211) 31: 195.27 7.788301 ( 2.051113 1.862864 -0.333129) 32: 205.32 8.318260 ( 2.196833 1.371748 1.269051) 33: 208.46 3.128241 ( 1.289187 1.116806 -0.467955) 34: 210.35 17.799216 ( -1.990949 3.322166 -1.672887) 35: 218.44 13.058676 ( -1.952918 2.951093 0.732008) 36: 220.33 16.246205 ( -3.472870 1.088704 1.732080) 37: 239.24 9.043930 ( -1.163031 -2.623525 -0.899115) 38: 243.96 26.506240 ( 4.938663 -0.136281 1.448196) 39: 252.15 4.575188 ( 1.574093 0.364678 1.401581) 40: 259.02 28.034098 ( 1.747240 4.982958 -0.389076) 41: 279.18 21.247875 ( -2.550068 -3.667733 1.136998) 42: 283.27 33.706631 ( -0.111926 -5.770999 -0.624243) 43: 290.09 3.357015 ( 0.283658 -1.744533 -0.482865) 44: 321.36 33.024243 ( 3.171262 -4.698417 -0.944573) 45: 323.25 10.177184 ( -0.576279 -2.425271 1.990766) 46: 337.75 14.675069 ( 1.652477 -0.435973 3.428457) 47: 345.93 8.908584 ( 0.692866 -2.469246 -1.526875) 48: 355.04 16.316079 ( -3.978612 -0.061837 -0.694909) 49: 357.61 11.078686 ( -2.409404 1.292317 1.898256) 50: 373.30 7.618189 ( 1.331644 1.923399 -1.464736) 51: 376.03 6.070926 ( -0.416298 -2.061474 1.283724) 52: 381.25 12.367608 ( 1.736789 -1.728508 -2.522584) 53: 397.15 8.542939 ( 1.807230 2.262983 -0.394672) 54: 402.94 9.695031 ( -2.042207 2.336915 0.251498) 55: 408.39 1.466441 ( 0.196763 1.192609 0.073553) 56: 415.07 3.880274 ( 1.000487 -1.304880 1.084706) 57: 416.96 32.374101 ( -0.899420 -5.617730 -0.079104) 58: 447.58 14.445057 ( 1.581228 -3.199309 1.307362) 59: 530.26 3.735622 ( -0.855153 -1.723555 -0.183559) 60: 533.21 9.762179 ( -1.348391 0.473474 -2.778461) 61: 542.44 14.054183 ( 1.619246 -0.843916 3.274146) 62: 565.10 19.476150 ( 0.520155 4.189155 1.287077) 63: 596.16 10.869376 ( -1.448740 -1.582555 2.503207) 64: 600.14 9.084418 ( 0.021041 2.609845 1.507542) 65: 737.00 5.228269 ( -1.476607 -1.101170 1.354742) 66: 739.14 4.343388 ( 0.771001 1.858436 -0.543290) 67: 758.12 31.463744 ( -1.254412 -0.431481 5.450139) 68: 781.05 86.343692 ( 2.008904 8.628999 2.801493) 69: 787.83 134.294810 ( -2.477142 1.894146 -11.161128) 70: 820.71 13.020800 ( 3.178014 -1.520252 0.780938) 71: 907.37 0.412281 ( 0.561211 -0.294495 -0.102937) 72: 915.73 28.578904 ( -2.058335 -0.609299 -4.896010) 73: 934.85 40.340603 ( -3.995361 -4.922827 0.378763) 74: 955.95 12.934973 ( -0.908320 2.917048 -1.897567) 75: 968.83 43.165631 ( 5.941278 -2.230450 -1.700570) 76: 976.99 0.512249 ( -0.583439 -0.313728 -0.270967) 77: 1015.56 17.808146 ( -0.535352 4.182361 0.171462) 78: 1016.17 84.386196 ( 1.137691 2.363899 -8.803626) 79: 1018.44 20.053188 ( -1.080745 0.026308 -4.345628) 80: 1047.45 9.747013 ( -0.804429 2.698853 -1.347627) 81: 1055.89 8.730106 ( -0.585084 1.743386 2.312658) 82: 1064.72 64.528553 ( -5.121126 -6.179015 0.349850) 83: 1071.84 20.349876 ( 2.406056 0.624539 -3.764402) 84: 1073.22 10.376645 ( 1.144030 -2.319366 -1.920515) 85: 1074.40 5.458447 ( 0.037049 -2.315385 0.309946) 86: 1075.34 0.596610 ( 0.600121 0.282972 -0.395465) 87: 1076.70 14.549964 ( -3.122182 1.747317 1.322433) 88: 1078.22 16.363108 ( -3.025874 -2.374805 -1.251996) 89: 1104.79 48.238270 ( -0.800221 -6.897765 0.136933) 90: 1106.44 17.105452 ( -2.947445 2.868627 0.434737) 91: 1113.97 21.343574 ( -3.738451 -2.653542 -0.571203) 92: 1114.36 1.586172 ( -0.461107 0.971470 -0.655590) 93: 1115.34 58.398597 ( -2.618680 -7.132474 -0.817879) 94: 1117.04 25.814836 ( 2.944728 -3.903654 1.380181) 95: 1144.70 9.470970 ( -2.239916 0.808956 -1.949188) 96: 1153.57 10.930737 ( -2.227856 -2.299823 -0.823532) 97: 1153.86 16.503420 ( 0.657451 3.430091 -2.075008) 98: 1156.22 9.549680 ( -2.441867 0.360160 -1.859369) 99: 1156.68 11.033191 ( -0.205216 -0.354046 -3.296321) 100: 1168.47 62.525590 ( 6.937340 3.420903 1.642050) 101: 1173.93 85.602077 ( 0.015477 -6.491503 6.592589) 102: 1175.64 143.043889 ( 11.087763 4.346311 -1.102259) 103: 1211.79 10.810193 ( 0.060489 3.149892 -0.940592) 104: 1267.69 20.632252 ( 2.193875 3.779993 1.237264) 105: 1275.67 22.590122 ( 0.937775 -1.232489 -4.493514) 106: 1294.50 30.290501 ( -5.176970 -1.867968 -0.013434) 107: 1295.70 2.863952 ( -1.577668 0.058830 0.609471) 108: 1298.10 79.275866 ( 6.554521 -5.933647 -1.051643) 109: 1310.07 11.116696 ( 1.703046 2.598391 1.210245) 110: 1312.99 16.173831 ( 1.715891 3.143860 -1.829124) 111: 1315.02 29.477015 ( -2.442180 -1.081162 4.726929) 112: 1350.04 6.137326 ( 2.424328 0.304836 -0.408698) 113: 1357.58 7.321501 ( -1.228940 -2.268308 -0.816079) 114: 1361.37 10.833630 ( 0.895993 1.289015 -2.892968) 115: 1372.16 113.212807 ( 3.602638 -7.254194 -6.900034) 116: 1376.82 84.708217 ( 0.204914 5.570866 -7.323365) 117: 1385.04 27.885445 ( -0.518991 -2.709680 -4.502636) 118: 1387.67 26.420564 ( -0.927037 4.305846 -2.649691) 119: 1395.51 16.623802 ( 1.920005 0.564501 3.552284) 120: 1402.56 11.762511 ( 2.413984 0.279531 -2.420135) 121: 1408.51 15.338913 ( 0.450322 -0.036700 -3.890344) 122: 1408.78 9.501098 ( 1.460943 0.451741 2.676317) 123: 1410.72 49.589290 ( 6.053072 2.729162 -2.345481) 124: 1411.52 20.501637 ( -4.041747 1.900394 -0.744592) 125: 1416.01 45.426699 ( 1.793925 -3.497757 5.474873) 126: 1416.80 78.633518 ( -8.074053 -3.649521 0.352405) 127: 1421.05 9.750843 ( 0.042951 -2.047712 2.357090) 128: 1425.26 41.334232 ( 3.369974 4.920306 -2.401686) 129: 1426.31 35.286889 ( 0.317103 -4.425576 -3.949761) 130: 1430.46 50.620253 ( -4.729910 5.281143 0.598112) 131: 1430.68 3.227028 ( 0.873988 1.385500 -0.737268) 132: 1438.63 49.233658 ( -4.922915 -4.905931 -0.964577) 133: 1439.31 48.284317 ( -0.029894 6.617330 -2.119992) 134: 1439.91 17.861943 ( 0.663564 1.630219 3.842397) 135: 1440.33 11.003141 ( 0.378629 -2.669257 1.932576) 136: 1441.17 34.624066 ( -1.293510 0.284632 5.733226) 137: 1441.83 30.871952 ( -5.048508 -1.959658 1.242681) 138: 1444.75 23.825997 ( -2.843873 -2.549886 -3.039155) 139: 1445.96 11.015104 ( 2.392089 0.512856 -2.242765) 140: 1450.00 13.168547 ( -2.353001 -0.513842 -2.714388) 141: 1450.85 26.449029 ( 1.582834 0.376774 4.878699) 142: 1452.00 17.634365 ( 1.107791 -4.019492 0.500843) 143: 1453.90 25.005369 ( -1.994151 -2.563178 -3.802479) 144: 1457.01 5.889823 ( 1.400045 -1.141246 -1.620881) 145: 1460.20 12.440033 ( 3.459058 -0.662517 -0.189792) 146: 1462.09 16.772020 ( 1.424634 3.491576 1.597291) 147: 1464.50 89.299181 ( 1.839376 9.260364 -0.401918) 148: 1466.27 30.134953 ( 0.563438 5.279233 -1.395419) 149: 1467.64 53.669996 ( -4.233287 4.883936 3.449124) 150: 1475.41 30.547769 ( 1.826867 -3.634879 -3.741387) 151: 1478.44 40.682636 ( 1.484996 5.433602 -2.992223) 152: 1585.11 1284.171552 (-12.468663 -33.408540 -3.545908) 153: 1589.89 353.143210 (-18.045424 4.588939 2.539200) 154: 1603.30 575.803533 ( 19.551948 -10.777408 -8.796154) 155: 1611.05 1012.205333 ( -5.172953 -15.313043 27.403588) 156: 2377.93 134.332513 ( 11.389966 0.993332 -1.901181) 157: 2960.59 92.225653 ( -4.714564 0.433233 8.355289) 158: 2970.91 110.004703 ( -2.799320 -4.088039 -9.244265) 159: 2980.56 127.263535 ( 2.815036 -2.748101 10.572939) 160: 3001.57 42.724997 ( -1.422335 -6.290150 1.065822) 161: 3003.69 41.754210 ( 2.733218 -5.600767 -1.707378) 162: 3005.85 47.620874 ( -5.211763 -3.816002 2.428276) 163: 3007.92 25.477449 ( -1.935251 -4.615633 -0.654357) 164: 3008.74 46.225906 ( -1.162589 2.984859 -5.997075) 165: 3009.17 189.775684 ( 13.353647 -2.614779 2.149120) 166: 3010.09 74.882261 ( -0.882011 -2.646889 -8.191355) 167: 3011.80 220.814283 ( -8.691472 -8.698401 8.343285) 168: 3013.95 48.729583 ( 2.890024 -5.529289 3.131183) 169: 3015.85 38.330567 ( 4.452012 -2.135308 -3.735052) 170: 3039.61 7.551306 ( -2.681085 -0.222477 0.559997) 171: 3067.13 26.877947 ( -2.888073 4.239565 -0.750379) 172: 3070.41 31.686033 ( 1.129570 1.963381 -5.153178) 173: 3073.40 47.460333 ( -3.195791 -2.129445 -5.719503) 174: 3075.80 47.360082 ( -1.305085 -0.116583 -6.755978) 175: 3078.55 2.048933 ( -0.705860 -0.567222 -1.108582) 176: 3081.44 46.846586 ( 1.644290 6.522133 1.266760) 177: 3083.12 47.433558 ( -3.776221 5.684520 -0.927332) 178: 3084.72 6.480460 ( -0.713271 -0.746707 -2.326829) 179: 3086.98 23.665861 ( 3.810708 0.466021 2.987840) 180: 3088.20 2.608401 ( -0.525770 -0.972511 -1.177365) 181: 3089.21 40.464334 ( 2.799204 -5.629744 0.966835) 182: 3089.56 1.103976 ( 0.558314 -0.394622 -0.797831) 183: 3101.28 31.959802 ( -5.096723 1.047764 2.210295) 184: 3141.16 19.378170 ( 1.253804 4.217457 0.138572) 185: 3143.62 13.265074 ( -0.710148 3.305037 -1.355542) 186: 3148.71 13.276865 ( -0.401787 -1.632894 -3.232505) 187: 3149.25 6.389410 ( -0.861680 0.747334 -2.255750) 188: 3159.99 6.758040 ( 0.382988 2.549118 -0.336682) 189: 3160.74 4.440226 ( -1.995675 0.442938 0.511190) 190: 3160.85 5.541879 ( 0.245517 -0.424545 -2.302469) 191: 3161.67 3.106895 ( 1.739474 -0.244130 -0.146711) 192: 3166.23 5.400558 ( -2.173572 0.658572 0.492366) 193: 3168.60 5.099889 ( 2.051102 0.932498 0.152697) 194: 3168.62 3.286316 ( -0.778649 -1.620227 -0.234278) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 187 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 426.40 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. 23.03 E(vib) ... 0.56 freq. 24.16 E(vib) ... 0.56 freq. 33.72 E(vib) ... 0.55 freq. 42.20 E(vib) ... 0.53 freq. 53.49 E(vib) ... 0.52 freq. 70.14 E(vib) ... 0.50 freq. 73.05 E(vib) ... 0.49 freq. 93.51 E(vib) ... 0.47 freq. 98.22 E(vib) ... 0.46 freq. 110.74 E(vib) ... 0.45 freq. 115.96 E(vib) ... 0.44 freq. 125.03 E(vib) ... 0.43 freq. 127.72 E(vib) ... 0.43 freq. 133.24 E(vib) ... 0.42 freq. 143.86 E(vib) ... 0.41 freq. 146.00 E(vib) ... 0.41 freq. 150.49 E(vib) ... 0.40 freq. 156.87 E(vib) ... 0.40 freq. 159.49 E(vib) ... 0.39 freq. 167.72 E(vib) ... 0.38 freq. 174.81 E(vib) ... 0.38 freq. 184.44 E(vib) ... 0.37 freq. 191.90 E(vib) ... 0.36 freq. 195.27 E(vib) ... 0.36 freq. 205.32 E(vib) ... 0.35 freq. 208.46 E(vib) ... 0.34 freq. 210.35 E(vib) ... 0.34 freq. 218.44 E(vib) ... 0.33 freq. 220.33 E(vib) ... 0.33 freq. 239.24 E(vib) ... 0.31 freq. 243.96 E(vib) ... 0.31 freq. 252.15 E(vib) ... 0.30 freq. 259.02 E(vib) ... 0.30 freq. 279.18 E(vib) ... 0.28 freq. 283.27 E(vib) ... 0.28 freq. 290.09 E(vib) ... 0.27 freq. 321.36 E(vib) ... 0.25 freq. 323.25 E(vib) ... 0.25 freq. 337.75 E(vib) ... 0.24 freq. 345.93 E(vib) ... 0.23 freq. 355.04 E(vib) ... 0.22 freq. 357.61 E(vib) ... 0.22 freq. 373.30 E(vib) ... 0.21 freq. 376.03 E(vib) ... 0.21 freq. 381.25 E(vib) ... 0.21 freq. 397.15 E(vib) ... 0.20 freq. 402.94 E(vib) ... 0.19 freq. 408.39 E(vib) ... 0.19 freq. 415.07 E(vib) ... 0.19 freq. 416.96 E(vib) ... 0.18 freq. 447.58 E(vib) ... 0.17 freq. 530.26 E(vib) ... 0.13 freq. 533.21 E(vib) ... 0.13 freq. 542.44 E(vib) ... 0.12 freq. 565.10 E(vib) ... 0.11 freq. 596.16 E(vib) ... 0.10 freq. 600.14 E(vib) ... 0.10 freq. 737.00 E(vib) ... 0.06 freq. 739.14 E(vib) ... 0.06 freq. 758.12 E(vib) ... 0.06 freq. 781.05 E(vib) ... 0.05 freq. 787.83 E(vib) ... 0.05 freq. 820.71 E(vib) ... 0.05 freq. 907.37 E(vib) ... 0.03 freq. 915.73 E(vib) ... 0.03 freq. 934.85 E(vib) ... 0.03 freq. 955.95 E(vib) ... 0.03 freq. 968.83 E(vib) ... 0.03 freq. 976.99 E(vib) ... 0.03 freq. 1015.56 E(vib) ... 0.02 freq. 1016.17 E(vib) ... 0.02 freq. 1018.44 E(vib) ... 0.02 freq. 1047.45 E(vib) ... 0.02 freq. 1055.89 E(vib) ... 0.02 freq. 1064.72 E(vib) ... 0.02 freq. 1071.84 E(vib) ... 0.02 freq. 1073.22 E(vib) ... 0.02 freq. 1074.40 E(vib) ... 0.02 freq. 1075.34 E(vib) ... 0.02 freq. 1076.70 E(vib) ... 0.02 freq. 1078.22 E(vib) ... 0.02 freq. 1104.79 E(vib) ... 0.02 freq. 1106.44 E(vib) ... 0.02 freq. 1113.97 E(vib) ... 0.01 freq. 1114.36 E(vib) ... 0.01 freq. 1115.34 E(vib) ... 0.01 freq. 1117.04 E(vib) ... 0.01 freq. 1144.70 E(vib) ... 0.01 freq. 1153.57 E(vib) ... 0.01 freq. 1153.86 E(vib) ... 0.01 freq. 1156.22 E(vib) ... 0.01 freq. 1156.68 E(vib) ... 0.01 freq. 1168.47 E(vib) ... 0.01 freq. 1173.93 E(vib) ... 0.01 freq. 1175.64 E(vib) ... 0.01 freq. 1211.79 E(vib) ... 0.01 freq. 1267.69 E(vib) ... 0.01 freq. 1275.67 E(vib) ... 0.01 freq. 1294.50 E(vib) ... 0.01 freq. 1295.70 E(vib) ... 0.01 freq. 1298.10 E(vib) ... 0.01 freq. 1310.07 E(vib) ... 0.01 freq. 1312.99 E(vib) ... 0.01 freq. 1315.02 E(vib) ... 0.01 freq. 1350.04 E(vib) ... 0.01 freq. 1357.58 E(vib) ... 0.01 freq. 1361.37 E(vib) ... 0.01 freq. 1372.16 E(vib) ... 0.01 freq. 1376.82 E(vib) ... 0.01 freq. 1385.04 E(vib) ... 0.00 freq. 1387.67 E(vib) ... 0.00 freq. 1395.51 E(vib) ... 0.00 freq. 1402.56 E(vib) ... 0.00 freq. 1408.51 E(vib) ... 0.00 freq. 1408.78 E(vib) ... 0.00 freq. 1410.72 E(vib) ... 0.00 freq. 1411.52 E(vib) ... 0.00 freq. 1416.01 E(vib) ... 0.00 freq. 1416.80 E(vib) ... 0.00 freq. 1421.05 E(vib) ... 0.00 freq. 1425.26 E(vib) ... 0.00 freq. 1426.31 E(vib) ... 0.00 freq. 1430.46 E(vib) ... 0.00 freq. 1430.68 E(vib) ... 0.00 freq. 1438.63 E(vib) ... 0.00 freq. 1439.31 E(vib) ... 0.00 freq. 1439.91 E(vib) ... 0.00 freq. 1440.33 E(vib) ... 0.00 freq. 1441.17 E(vib) ... 0.00 freq. 1441.83 E(vib) ... 0.00 freq. 1444.75 E(vib) ... 0.00 freq. 1445.96 E(vib) ... 0.00 freq. 1450.00 E(vib) ... 0.00 freq. 1450.85 E(vib) ... 0.00 freq. 1452.00 E(vib) ... 0.00 freq. 1453.90 E(vib) ... 0.00 freq. 1457.01 E(vib) ... 0.00 freq. 1460.20 E(vib) ... 0.00 freq. 1462.09 E(vib) ... 0.00 freq. 1464.50 E(vib) ... 0.00 freq. 1466.27 E(vib) ... 0.00 freq. 1467.64 E(vib) ... 0.00 freq. 1475.41 E(vib) ... 0.00 freq. 1478.44 E(vib) ... 0.00 freq. 1585.11 E(vib) ... 0.00 freq. 1589.89 E(vib) ... 0.00 freq. 1603.30 E(vib) ... 0.00 freq. 1611.05 E(vib) ... 0.00 freq. 2377.93 E(vib) ... 0.00 freq. 2960.59 E(vib) ... 0.00 freq. 2970.91 E(vib) ... 0.00 freq. 2980.56 E(vib) ... 0.00 freq. 3001.57 E(vib) ... 0.00 freq. 3003.69 E(vib) ... 0.00 freq. 3005.85 E(vib) ... 0.00 freq. 3007.92 E(vib) ... 0.00 freq. 3008.74 E(vib) ... 0.00 freq. 3009.17 E(vib) ... 0.00 freq. 3010.09 E(vib) ... 0.00 freq. 3011.80 E(vib) ... 0.00 freq. 3013.95 E(vib) ... 0.00 freq. 3015.85 E(vib) ... 0.00 freq. 3039.61 E(vib) ... 0.00 freq. 3067.13 E(vib) ... 0.00 freq. 3070.41 E(vib) ... 0.00 freq. 3073.40 E(vib) ... 0.00 freq. 3075.80 E(vib) ... 0.00 freq. 3078.55 E(vib) ... 0.00 freq. 3081.44 E(vib) ... 0.00 freq. 3083.12 E(vib) ... 0.00 freq. 3084.72 E(vib) ... 0.00 freq. 3086.98 E(vib) ... 0.00 freq. 3088.20 E(vib) ... 0.00 freq. 3089.21 E(vib) ... 0.00 freq. 3089.56 E(vib) ... 0.00 freq. 3101.28 E(vib) ... 0.00 freq. 3141.16 E(vib) ... 0.00 freq. 3143.62 E(vib) ... 0.00 freq. 3148.71 E(vib) ... 0.00 freq. 3149.25 E(vib) ... 0.00 freq. 3159.99 E(vib) ... 0.00 freq. 3160.74 E(vib) ... 0.00 freq. 3160.85 E(vib) ... 0.00 freq. 3161.67 E(vib) ... 0.00 freq. 3166.23 E(vib) ... 0.00 freq. 3168.60 E(vib) ... 0.00 freq. 3168.62 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 ... -2444.32296383 Eh Zero point energy ... 0.56473901 Eh 354.38 kcal/mol Thermal vibrational correction ... 0.03094697 Eh 19.42 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 -2443.72444531 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03377951 Eh 21.20 kcal/mol Non-thermal (ZPE) correction 0.56473901 Eh 354.38 kcal/mol ----------------------------------------------------------------------- Total correction 0.59851852 Eh 375.58 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2443.72444531 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2443.72350110 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: 0.007553 0.004705 0.003999 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 ... 0.05594011 Eh 35.10 kcal/mol Rotational entropy ... 0.01695405 Eh 10.64 kcal/mol Translational entropy ... 0.02092512 Eh 13.13 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09551102 Eh 59.93 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2443.72350110 Eh Total entropy correction ... -0.09551102 Eh -59.93 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2443.81901213 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.50395171 Eh 316.23 kcal/mol Timings for individual modules: Sum of individual times ... 4873.984 sec (= 81.233 min) GTO integral calculation ... 2.182 sec (= 0.036 min) 0.0 % SCF iterations ... 214.482 sec (= 3.575 min) 4.4 % Analytical frequency calculation... 4657.320 sec (= 77.622 min) 95.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 21 minutes 19 seconds 612 msec