***************** * 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). cite the ECPs for Ru [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Ru [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 013_Freq_OH.inp | 1> #Calculationg Frequencies for [Ru(O)(H+TPA,bpy)]3++H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 3 2 | 12> Ru 0.0180573669373 0.00473650716441 -0.02900853305075 newGTO "def2-TZVPP" end | 13> O 0.01928609170929 0.01868881381999 1.86450275848449 newGTO "def2-TZVP" end | 14> H -0.63032909828266 -0.58075726186482 2.25797300991507 newGTO "def2-TZVP" end | 15> N 2.08139036935522 0.00130658007623 -0.08227792183279 newGTO "def2-TZVP" end | 16> N 0.30996358394955 2.04555811373644 -0.09201104741777 newGTO "def2-TZVP" end | 17> N -2.01491705442318 -0.03282314440665 -0.08188304689348 newGTO "def2-TZVP" end | 18> N -0.32818568580634 -2.0030587452946 -0.05181955640513 newGTO "def2-TZVP" end | 19> N 0.29694734265818 0.22499609298311 -2.18775723444014 newGTO "def2-TZVP" end | 20> C -2.79492694292364 1.05357541398173 -0.07501112236481 | 21> C -4.17709347247152 0.97223956377877 -0.08105682204835 | 22> C -4.77279552484244 -0.28451048751511 -0.08734223699756 | 23> C -3.9646653471957 -1.41210487844649 -0.08270275281834 | 24> C -2.58043811174356 -1.26358489448011 -0.0768207288025 | 25> C -1.63278238796467 -2.37172675566001 -0.05833442557606 | 26> C -1.99604037023286 -3.71550033514713 -0.04065729120989 | 27> C -1.00901949463197 -4.68940701475331 -0.01045603561788 | 28> C 0.32483970765977 -4.29577632726184 0.00830194914699 | 29> C 0.62192213291494 -2.94288561915699 -0.00909890188649 | 30> H -5.86088183543199 -0.39031676077385 -0.0914268162512 | 31> H -4.41271691858463 -2.40589967670697 -0.0804700329296 | 32> H -2.28727454478644 2.01834939818823 -0.05971773830623 | 33> H -4.7678930247057 1.88998443973006 -0.07734055293141 | 34> H -3.04774674465126 -4.00228180254474 -0.04712987767979 | 35> H -1.28292013920776 -5.74742506147544 0.00407782012446 | 36> H 1.13870806231149 -5.02259697379345 0.0408070373201 | 37> H 1.65376431352085 -2.5914511107875 0.01547238904342 | 38> C 2.86857659499291 0.11575679057551 0.99246181737808 | 39> C 4.2406369338463 0.27060628270257 0.87804463699337 | 40> C 4.80830710693925 0.33140370263426 -0.38998015454425 | 41> C 3.98173851208849 0.22229479732611 -1.50170063130414 | 42> C 2.61879363299278 0.04543421176095 -1.31198073106767 | 43> C 1.68535477681576 -0.23406104610095 -2.43940918387797 | 44> H 5.88576566788395 0.46797972458006 -0.51623300074828 | 45> H 4.38575034331809 0.265382444374 -2.51535133780728 | 46> H 2.36320191666079 0.0834155413176 1.95889240298105 | 47> H 4.84769896041807 0.35487420627057 1.78147780544974 | 48> H 1.64684846989885 -1.33094917375358 -2.55288513398311 | 49> H 2.07404776138499 0.18354732718704 -3.38020440582467 | 50> C -0.64923057830066 -0.56529791929796 -3.02193687887744 | 51> C -0.49955195211178 -0.40921436594404 -4.50889775048799 | 52> H -1.66785456455878 -0.26278671562352 -2.74900476336516 | 53> H -0.52927636795209 -1.62329308568773 -2.74989096666178 | 54> N 0.30143055609091 -1.26991582346444 -5.17177496372125 | 55> C 0.52498824988782 -1.22438427000033 -6.49108943392667 | 56> C -0.08707741885609 -0.24804762386629 -7.25422740724427 | 57> C -0.94163250322974 0.65107940164801 -6.62522325432422 | 58> C -1.1511297860319 0.56451473393802 -5.25018257889515 | 59> H -1.8318462104468 1.25589943797975 -4.75007957371259 | 60> H 0.10095529039856 -0.20710595076728 -8.32918509488125 | 61> H -1.45470491019599 1.42294761191444 -7.20503178030659 | 62> H 0.75385661249754 -2.02228991778387 -4.64967018189902 | 63> H 1.19291645449015 -1.98752679891973 -6.89632293745241 | 64> C 0.47804496679291 2.82076444971622 0.98489857814211 | 65> C 0.8206813880886 4.15812332425209 0.87404599785739 | 66> C 1.01673173203096 4.6998643470887 -0.3920050280618 | 67> C 0.849683853793 3.88534741316901 -1.50459111538946 | 68> C 0.48248739152404 2.55929794964871 -1.32040021155389 | 69> C 0.12877506618161 1.6739688584895 -2.46656201387135 | 70> H 0.99485680500453 4.27107246154446 -2.51585389337901 | 71> H 0.94472097420121 4.7570506146881 1.7782850339573 | 72> H 1.3054648834473 5.74681612163423 -0.51465064367788 | 73> H 0.33222465778359 2.33238935235836 1.94947875968524 | 74> H 0.68428750723321 1.96554264687919 -3.37080044760106 | 75> H -0.93995698376062 1.84052515091323 -2.6743505473897 | 76> * | 77> | 78> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Ru 0.018057 0.004737 -0.029009 O 0.019286 0.018689 1.864503 H -0.630329 -0.580757 2.257973 N 2.081390 0.001307 -0.082278 N 0.309964 2.045558 -0.092011 N -2.014917 -0.032823 -0.081883 N -0.328186 -2.003059 -0.051820 N 0.296947 0.224996 -2.187757 C -2.794927 1.053575 -0.075011 C -4.177093 0.972240 -0.081057 C -4.772796 -0.284510 -0.087342 C -3.964665 -1.412105 -0.082703 C -2.580438 -1.263585 -0.076821 C -1.632782 -2.371727 -0.058334 C -1.996040 -3.715500 -0.040657 C -1.009019 -4.689407 -0.010456 C 0.324840 -4.295776 0.008302 C 0.621922 -2.942886 -0.009099 H -5.860882 -0.390317 -0.091427 H -4.412717 -2.405900 -0.080470 H -2.287275 2.018349 -0.059718 H -4.767893 1.889984 -0.077341 H -3.047747 -4.002282 -0.047130 H -1.282920 -5.747425 0.004078 H 1.138708 -5.022597 0.040807 H 1.653764 -2.591451 0.015472 C 2.868577 0.115757 0.992462 C 4.240637 0.270606 0.878045 C 4.808307 0.331404 -0.389980 C 3.981739 0.222295 -1.501701 C 2.618794 0.045434 -1.311981 C 1.685355 -0.234061 -2.439409 H 5.885766 0.467980 -0.516233 H 4.385750 0.265382 -2.515351 H 2.363202 0.083416 1.958892 H 4.847699 0.354874 1.781478 H 1.646848 -1.330949 -2.552885 H 2.074048 0.183547 -3.380204 C -0.649231 -0.565298 -3.021937 C -0.499552 -0.409214 -4.508898 H -1.667855 -0.262787 -2.749005 H -0.529276 -1.623293 -2.749891 N 0.301431 -1.269916 -5.171775 C 0.524988 -1.224384 -6.491089 C -0.087077 -0.248048 -7.254227 C -0.941633 0.651079 -6.625223 C -1.151130 0.564515 -5.250183 H -1.831846 1.255899 -4.750080 H 0.100955 -0.207106 -8.329185 H -1.454705 1.422948 -7.205032 H 0.753857 -2.022290 -4.649670 H 1.192916 -1.987527 -6.896323 C 0.478045 2.820764 0.984899 C 0.820681 4.158123 0.874046 C 1.016732 4.699864 -0.392005 C 0.849684 3.885347 -1.504591 C 0.482487 2.559298 -1.320400 C 0.128775 1.673969 -2.466562 H 0.994857 4.271072 -2.515854 H 0.944721 4.757051 1.778285 H 1.305465 5.746816 -0.514651 H 0.332225 2.332389 1.949479 H 0.684288 1.965543 -3.370800 H -0.939957 1.840525 -2.674351 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Ru 16.0000* 0 101.070 0.034123 0.008951 -0.054818 1 O 8.0000 0 15.999 0.036445 0.035317 3.523400 2 H 1.0000 0 1.008 -1.191149 -1.097472 4.266951 3 N 7.0000 0 14.007 3.933258 0.002469 -0.155483 4 N 7.0000 0 14.007 0.585746 3.865545 -0.173876 5 N 7.0000 0 14.007 -3.807641 -0.062027 -0.154737 6 N 7.0000 0 14.007 -0.620181 -3.785232 -0.097925 7 N 7.0000 0 14.007 0.561149 0.425181 -4.134262 8 C 6.0000 0 12.011 -5.281646 1.990969 -0.141750 9 C 6.0000 0 12.011 -7.893563 1.837267 -0.153175 10 C 6.0000 0 12.011 -9.019276 -0.537647 -0.165053 11 C 6.0000 0 12.011 -7.492132 -2.668491 -0.156286 12 C 6.0000 0 12.011 -4.876321 -2.387829 -0.145170 13 C 6.0000 0 12.011 -3.085512 -4.481914 -0.110236 14 C 6.0000 0 12.011 -3.771970 -7.021278 -0.076831 15 C 6.0000 0 12.011 -1.906771 -8.861695 -0.019759 16 C 6.0000 0 12.011 0.613858 -8.117841 0.015688 17 C 6.0000 0 12.011 1.175263 -5.561248 -0.017194 18 H 1.0000 0 1.008 -11.075462 -0.737592 -0.172772 19 H 1.0000 0 1.008 -8.338826 -4.546491 -0.152066 20 H 1.0000 0 1.008 -4.322322 3.814128 -0.112850 21 H 1.0000 0 1.008 -9.010012 3.571553 -0.146152 22 H 1.0000 0 1.008 -5.759407 -7.563217 -0.089063 23 H 1.0000 0 1.008 -2.424368 -10.861059 0.007706 24 H 1.0000 0 1.008 2.151846 -9.491333 0.077114 25 H 1.0000 0 1.008 3.125162 -4.897133 0.029239 26 C 6.0000 0 12.011 5.420824 0.218749 1.875481 27 C 6.0000 0 12.011 8.013642 0.511372 1.659264 28 C 6.0000 0 12.011 9.086384 0.626262 -0.736956 29 C 6.0000 0 12.011 7.524395 0.420076 -2.837803 30 C 6.0000 0 12.011 4.948803 0.085858 -2.479284 31 C 6.0000 0 12.011 3.184859 -0.442311 -4.609815 32 H 1.0000 0 1.008 11.122485 0.884354 -0.975539 33 H 1.0000 0 1.008 8.287867 0.501500 -4.753325 34 H 1.0000 0 1.008 4.465804 0.157633 3.701770 35 H 1.0000 0 1.008 9.160823 0.670615 3.366505 36 H 1.0000 0 1.008 3.112093 -2.515129 -4.824254 37 H 1.0000 0 1.008 3.919382 0.346854 -6.387661 38 C 6.0000 0 12.011 -1.226868 -1.068258 -5.710633 39 C 6.0000 0 12.011 -0.944016 -0.773303 -8.520582 40 H 1.0000 0 1.008 -3.151788 -0.496595 -5.194866 41 H 1.0000 0 1.008 -1.000187 -3.067579 -5.196541 42 N 7.0000 0 14.007 0.569621 -2.399793 -9.773238 43 C 6.0000 0 12.011 0.992084 -2.313751 -12.266381 44 C 6.0000 0 12.011 -0.164552 -0.468742 -13.708503 45 C 6.0000 0 12.011 -1.779428 1.230362 -12.519858 46 C 6.0000 0 12.011 -2.175320 1.066778 -9.921407 47 H 1.0000 0 1.008 -3.461688 2.373306 -8.976350 48 H 1.0000 0 1.008 0.190778 -0.391374 -15.739879 49 H 1.0000 0 1.008 -2.748994 2.688981 -13.615537 50 H 1.0000 0 1.008 1.424583 -3.821574 -8.786603 51 H 1.0000 0 1.008 2.254285 -3.755881 -13.032162 52 C 6.0000 0 12.011 0.903374 5.330472 1.861189 53 C 6.0000 0 12.011 1.550863 7.857714 1.651708 54 C 6.0000 0 12.011 1.921345 8.881456 -0.740782 55 C 6.0000 0 12.011 1.605670 7.342243 -2.843265 56 C 6.0000 0 12.011 0.911769 4.836372 -2.495195 57 C 6.0000 0 12.011 0.243350 3.163343 -4.661127 58 H 1.0000 0 1.008 1.880007 8.071157 -4.754275 59 H 1.0000 0 1.008 1.785264 8.989523 3.360472 60 H 1.0000 0 1.008 2.466971 10.859909 -0.972549 61 H 1.0000 0 1.008 0.627814 4.407577 3.683981 62 H 1.0000 0 1.008 1.293116 3.714337 -6.369890 63 H 1.0000 0 1.008 -1.776261 3.478088 -5.053790 * core charge reduced due to ECP -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.893563093165 0.00000000 0.00000000 H 2 1 0 0.967550686777 113.68164879 0.00000000 N 1 2 3 2.064023369792 91.44236618 222.91020292 N 1 2 3 2.062554577750 91.32723510 140.96512250 N 1 2 3 2.034008711768 91.53451519 41.77841740 N 1 2 3 2.037558924340 91.06380774 322.61063494 N 1 2 3 2.187804803782 170.35595311 182.70982739 C 6 1 2 1.337432045815 124.59588588 88.19287556 C 9 6 1 1.384570831130 122.30737758 181.53067191 C 10 9 6 1.390798739238 118.72949512 0.34838001 C 11 10 9 1.387286927530 119.00885408 0.21932292 C 6 1 2 1.354479301717 115.72097087 270.53397077 C 7 1 2 1.355703175725 115.56561409 89.96325363 C 14 7 1 1.392119346783 120.89963241 181.59209211 C 15 14 7 1.386945040473 119.49770715 0.26561811 C 16 15 14 1.390854899573 118.95032987 0.32307303 C 7 1 2 1.337088057815 124.85604642 272.64364502 H 11 10 9 1.093226175382 120.91560343 179.95109143 H 12 11 10 1.090129944874 120.10339691 179.57310708 H 9 6 1 1.090290642688 116.57111530 1.26146358 H 10 9 6 1.091473123311 119.40221340 180.14161750 H 15 14 7 1.090124672875 120.37142547 180.06437618 H 16 15 14 1.092993587928 120.11105136 179.97289715 H 17 16 15 1.091653118754 121.80014416 179.46992430 H 18 7 1 1.090324835858 116.52764115 358.47144063 C 4 1 2 1.337096298535 124.58612918 354.38604494 C 27 4 1 1.385503240644 121.74936720 188.02915607 C 28 27 4 1.390623106253 118.97576349 1.12944502 C 29 28 27 1.389619665109 118.89743919 359.40749317 C 4 1 2 1.342728012178 115.06713984 182.54370903 C 8 1 2 1.483825247064 104.80174931 60.15649910 H 29 28 27 1.093393680930 120.86476811 179.08565584 H 30 29 28 1.092048469573 121.29401805 179.96393713 H 27 4 1 1.091071766059 115.89562310 7.80079721 H 28 27 4 1.091703658011 119.40371454 180.33923305 H 32 8 1 1.103414288248 106.99764861 85.17693267 H 32 8 1 1.100261168692 110.98651441 202.25195870 C 8 1 2 1.488513675836 114.73909376 180.40912575 C 39 8 1 1.502603873436 115.85577840 178.70900888 H 39 8 1 1.097086957997 107.72053446 57.60868573 H 39 8 1 1.098977598970 107.63911338 301.64303044 N 40 39 8 1.349735595311 118.61214928 92.01144542 C 43 40 39 1.338895752518 124.14820029 180.69852698 C 44 43 40 1.382113307858 119.61420551 359.96458762 C 45 44 43 1.390805530845 118.62416482 358.92676081 C 40 39 8 1.386436161689 123.72743419 271.27549802 H 47 40 39 1.091554247504 119.53581426 358.72815765 H 45 44 43 1.092046954373 119.58703181 179.58257758 H 46 45 44 1.093252832428 120.32701624 181.12550764 H 43 40 39 1.021444818637 118.78478313 2.26798955 H 44 43 40 1.092121237926 116.35810202 180.29341273 C 5 1 2 1.337509086408 124.51857962 2.96824370 C 53 5 1 1.384997029258 121.75577363 172.52699983 C 54 53 5 1.390972420077 118.93333859 358.87879695 C 55 54 53 1.388953070115 118.92996256 0.62524803 C 5 1 2 1.342621697184 115.13422476 175.39638153 C 8 1 2 1.485104742026 105.60669117 301.62984669 H 56 55 54 1.092021705304 121.24241686 180.05531189 H 54 53 5 1.091672090217 119.44419622 179.77291576 H 55 54 53 1.092939521648 120.82747303 181.11286314 H 53 5 1 1.090957709934 115.82574249 352.75456995 H 58 8 1 1.100570984205 110.82840521 153.56293040 H 58 8 1 1.101410580929 107.02797629 270.06844900 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.578315663383 0.00000000 0.00000000 H 2 1 0 1.828405818696 113.68164879 0.00000000 N 1 2 3 3.900438902920 91.44236618 222.91020292 N 1 2 3 3.897663288213 91.32723510 140.96512250 N 1 2 3 3.843719419251 91.53451519 41.77841740 N 1 2 3 3.850428348729 91.06380774 322.61063494 N 1 2 3 4.134351913626 170.35595311 182.70982739 C 6 1 2 2.527380289321 124.59588588 88.19287556 C 9 6 1 2.616459683851 122.30737758 181.53067191 C 10 9 6 2.628228724564 118.72949512 0.34838001 C 11 10 9 2.621592362201 119.00885408 0.21932292 C 6 1 2 2.559594934311 115.72097087 270.53397077 C 7 1 2 2.561907721007 115.56561409 89.96325363 C 14 7 1 2.630724311154 120.89963241 181.59209211 C 15 14 7 2.620946289294 119.49770715 0.26561811 C 16 15 14 2.628334852215 118.95032987 0.32307303 C 7 1 2 2.526730246207 124.85604642 272.64364502 H 11 10 9 2.065898073907 120.91560343 179.95109143 H 12 11 10 2.060047046199 120.10339691 179.57310708 H 9 6 1 2.060350721057 116.57111530 1.26146358 H 10 9 6 2.062585285594 119.40221340 180.14161750 H 15 14 7 2.060037083564 120.37142547 180.06437618 H 16 15 14 2.065458547316 120.11105136 179.97289715 H 17 16 15 2.062925427686 121.80014416 179.46992430 H 18 7 1 2.060415336784 116.52764115 358.47144063 C 4 1 2 2.526745818911 124.58612918 354.38604494 C 27 4 1 2.618221682477 121.74936720 188.02915607 C 28 27 4 2.627896826320 118.97576349 1.12944502 C 29 28 27 2.626000597368 118.89743919 359.40749317 C 4 1 2 2.537388215360 115.06713984 182.54370903 C 8 1 2 2.804023347549 104.80174931 60.15649910 H 29 28 27 2.066214613518 120.86476811 179.08565584 H 30 29 28 2.063672532460 121.29401805 179.96393713 H 27 4 1 2.061826830306 115.89562310 7.80079721 H 28 27 4 2.063020933041 119.40371454 180.33923305 H 32 8 1 2.085150817044 106.99764861 85.17693267 H 32 8 1 2.079192284616 110.98651441 202.25195870 C 8 1 2 2.812883193927 114.73909376 180.40912575 C 39 8 1 2.839509808564 115.85577840 178.70900888 H 39 8 1 2.073193895711 107.72053446 57.60868573 H 39 8 1 2.076766689368 107.63911338 301.64303044 N 40 39 8 2.550630628342 118.61214928 92.01144542 C 43 40 39 2.530146294129 124.14820029 180.69852698 C 44 43 40 2.611815637900 119.61420551 359.96458762 C 45 44 43 2.628241558840 118.62416482 358.92676081 C 40 39 8 2.619984647758 123.72743419 271.27549802 H 47 40 39 2.062738588101 119.53581426 358.72815765 H 45 44 43 2.063669669148 119.58703181 179.58257758 H 46 45 44 2.065948448423 120.32701624 181.12550764 H 43 40 39 1.930250968137 118.78478313 2.26798955 H 44 43 40 2.063810044719 116.35810202 180.29341273 C 5 1 2 2.527525874943 124.51857962 2.96824370 C 53 5 1 2.617265081592 121.75577363 172.52699983 C 54 53 5 2.628556933783 118.93333859 358.87879695 C 55 54 53 2.624740915386 118.92996256 0.62524803 C 5 1 2 2.537187309139 115.13422476 175.39638153 C 8 1 2 2.806441242617 105.60669117 301.62984669 H 56 55 54 2.063621955322 121.24241686 180.05531189 H 54 53 5 2.062961278556 119.44419622 179.77291576 H 55 54 53 2.065356376854 120.82747303 181.11286314 H 53 5 1 2.061611295465 115.82574249 352.75456995 H 58 8 1 2.079777751087 110.82840521 153.56293040 H 58 8 1 2.081364358958 107.02797629 270.06844900 --------------------- BASIS SET INFORMATION --------------------- There are 7 groups of distinct atoms Group 1 Type Ru : 7s7p5d2f1g contracted to 6s4p3d2f1g pattern {211111/4111/311/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Group 7 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 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 18H basis set group => 6 Atom 19H basis set group => 6 Atom 20H basis set group => 6 Atom 21H basis set group => 6 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28C basis set group => 5 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31C basis set group => 5 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 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42N basis set group => 7 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58H basis set group => 6 Atom 59H basis set group => 6 Atom 60H basis set group => 6 Atom 61H basis set group => 6 Atom 62H basis set group => 6 Atom 63H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Ru : 11s5p5d3f3g contracted to 8s5p5d2f3g pattern {41111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7N basis set group => 4 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 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 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28C basis set group => 5 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31C basis set group => 5 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 37H basis set group => 3 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42N basis set group => 4 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58H basis set group => 3 Atom 59H basis set group => 3 Atom 60H basis set group => 3 Atom 61H basis set group => 3 Atom 62H basis set group => 3 Atom 63H basis set group => 3 ------------------------- ECP PARAMETER INFORMATION ------------------------- Group 1, Type Ru ECP Def2-ECP (replacing 28 core electrons, lmax=3) Atom 0Ru ECP group => 1 ************************************************************ * 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 ... 604 # of primitive gaussian functions ... 1164 # of contracted shells ... 314 # of contracted basis functions ... 708 Highest angular momentum ... 4 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1091 # of primitive gaussian functions ... 2997 # of contracted shells ... 688 # of contracted aux-basis functions ... 2112 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 2.98 Integral package used ... LIBINT One Electron integrals ECP 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 ( 0.008 sec) 36907 of 49455 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.006 sec) Storage of shell pair data ... done ( 0.009 sec) Shell pair data done in ( 0.024 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 4.393 sec ( 0.073 min) One electron matrix time ... 3.461 sec ( 0.058 min) = 78.8% Schwartz matrix evaluation time ... 0.476 sec ( 0.008 min) = 10.8% Two index repulsion integral time ... 0.154 sec ( 0.003 min) = 3.5% Cholesky decomposition of V ... 0.247 sec ( 0.004 min) = 5.6% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 2112 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 013_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 2 Number of Electrons NEL .... 259 Basis Dimension Dim .... 708 Nuclear Repulsion ENuc .... 4362.7373879381 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.273e-04 Time for diagonalization ... 0.093 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.081 sec Total time needed ... 0.177 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) ... 83808 ( 0.0 sec) # of grid points (after weights+screening) ... 72460 ( 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 ... 72460 Total number of batches ... 1166 Average number of points per batch ... 62 Average number of grid points per atom ... 1132 Average number of shells per batch ... 179.47 (57.16%) Average number of basis functions per batch ... 412.88 (58.32%) Average number of large shells per batch ... 120.23 (66.99%) Average number of large basis fcns per batch ... 279.64 (67.73%) Maximum spatial batch extension ... 16.82, 13.85, 15.43 au Average spatial batch extension ... 0.16, 0.15, 0.17 au Time for grid setup = 0.407 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done calling /software/orca-4.1-el7-x86_64/bin/orca 013_Freq_OH_atom44.inp > 013_Freq_OH_atom44.out in order to generate an atomic fitting density for atom 0 (Ru with ECP) on-the-fly... atom 0 (Ru), assumed electronic state with S=5: 1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 5s2 4d6 ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.3 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 289.998544718 EX = -289.163369977 EC = -10.614278624 EX+EC = -299.777648601 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 20.5 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 30392 ( 0.0 sec) # of grid points (after weights+screening) ... 26710 ( 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 ... 26710 Total number of batches ... 450 Average number of points per batch ... 59 Average number of grid points per atom ... 417 Average number of shells per batch ... 188.53 (60.04%) Average number of basis functions per batch ... 438.00 (61.86%) Average number of large shells per batch ... 130.03 (68.97%) Average number of large basis fcns per batch ... 304.97 (69.63%) Maximum spatial batch extension ... 13.24, 14.19, 13.91 au Average spatial batch extension ... 0.19, 0.19, 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) ... 38370 ( 0.0 sec) # of grid points (after weights+screening) ... 33594 ( 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 ... 33594 Total number of batches ... 554 Average number of points per batch ... 60 Average number of grid points per atom ... 525 Average number of shells per batch ... 186.50 (59.39%) Average number of basis functions per batch ... 433.00 (61.16%) Average number of large shells per batch ... 126.47 (67.81%) Average number of large basis fcns per batch ... 295.42 (68.23%) Maximum spatial batch extension ... 14.13, 14.19, 15.34 au Average spatial batch extension ... 0.17, 0.18, 0.20 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 73010 ( 0.0 sec) # of grid points (after weights+screening) ... 63360 ( 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 0.2 sec Total number of grid points ... 63360 Total number of batches ... 1023 Average number of points per batch ... 61 Average number of grid points per atom ... 990 Average number of shells per batch ... 181.22 (57.71%) Average number of basis functions per batch ... 417.83 (59.02%) Average number of large shells per batch ... 121.98 (67.31%) Average number of large basis fcns per batch ... 283.95 (67.96%) Maximum spatial batch extension ... 16.17, 13.14, 14.57 au Average spatial batch extension ... 0.17, 0.15, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.530 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 Ru used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1909 GEPOL Volume ... 3839.8993 GEPOL Surface-area ... 1641.3197 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.2s) Overall time for CPCM initialization ... 0.5s -------------- 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 -1577.4465815933 0.000000000000 0.07470495 0.00036891 0.2602776 0.096360982 1 -1577.9022007222 -0.455619128910 0.05817178 0.00039175 0.2374883 0.069285036 2 -1578.2113894310 -0.309188708824 0.04010792 0.00040400 0.1927915 0.039607794 3 -1578.3105432062 -0.099153775195 0.07426812 0.00045027 0.1169726 0.023118263 4 -1578.3363776293 -0.025834423083 0.00948509 0.00013816 0.0221216 0.007870560 5 -1578.3478370578 -0.011459428531 0.01972455 0.00017492 0.0118419 0.004203045 6 -1578.3518702542 -0.004033196378 0.02335253 0.00017856 0.0121436 0.004794522 7 -1578.3573121987 -0.005441944518 0.01100663 0.00006949 0.0092150 0.004575130 8 -1578.3590631942 -0.001750995475 0.00380263 0.00006719 0.0033293 0.002512430 9 -1578.3586124642 0.000450730026 0.00497485 0.00004382 0.0047414 0.003341195 10 -1578.3597894556 -0.001176991390 0.00119510 0.00001468 0.0013444 0.000990493 11 -1578.3599046827 -0.000115227153 0.00037882 0.00000546 0.0004983 0.000324482 *** 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 12 -1578.35991365 -0.0000089688 0.000322 0.000322 0.000274 0.000004 *** Restarting incremental Fock matrix formation *** 13 -1578.35993601 -0.0000223582 0.000124 0.000848 0.000359 0.000004 14 -1578.35992981 0.0000061964 0.000375 0.000529 0.000488 0.000003 15 -1578.35993697 -0.0000071545 0.000145 0.000685 0.000294 0.000002 16 -1578.35993500 0.0000019699 0.000400 0.000500 0.000235 0.000002 17 -1578.35993720 -0.0000022020 0.000024 0.000121 0.000055 0.000001 18 -1578.35993709 0.0000001052 0.000059 0.000090 0.000041 0.000000 19 -1578.35993720 -0.0000001078 0.000006 0.000067 0.000024 0.000000 20 -1578.35993724 -0.0000000341 0.000010 0.000036 0.000012 0.000000 21 -1578.35993730 -0.0000000597 0.000003 0.000054 0.000017 0.000000 22 -1578.35993722 0.0000000728 0.000003 0.000047 0.000015 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 23 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 322966 ( 0.0 sec) # of grid points (after weights+screening) ... 271733 ( 0.6 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.9 sec Reduced shell lists constructed in 1.4 sec Total number of grid points ... 271733 Total number of batches ... 4277 Average number of points per batch ... 63 Average number of grid points per atom ... 4246 Average number of shells per batch ... 165.71 (52.78%) Average number of basis functions per batch ... 377.83 (53.37%) Average number of large shells per batch ... 108.33 (65.37%) Average number of large basis fcns per batch ... 250.50 (66.30%) Maximum spatial batch extension ... 12.41, 12.80, 12.29 au Average spatial batch extension ... 0.11, 0.10, 0.11 au Final grid set up in 2.0 sec Final integration ... done ( 1.8 sec) Change in XC energy ... -0.001243231 Integrated number of electrons ... 259.000410022 Previous integrated no of electrons ... 259.007532967 Old exchange energy = -24.531048450 Eh New exchange energy = -24.530751291 Eh Exchange energy change after final integration = 0.000297159 Eh Total energy after final integration = -1578.360883293 Eh Final COS-X integration done in = 17.425 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1578.36088329 Eh -42949.38314 eV Components: Nuclear Repulsion : 4362.73738794 Eh 118716.11974 eV Electronic Energy : -5941.09827123 Eh -161665.50288 eV One Electron Energy: -10777.69666478 Eh -293276.03611 eV Two Electron Energy: 4836.59839355 Eh 131610.53324 eV CPCM Dielectric : -0.46482071 Eh -12.64841 eV Virial components: Potential Energy : -3084.39798820 Eh -83930.73622 eV Kinetic Energy : 1506.03710491 Eh 40981.35308 eV Virial Ratio : 2.04802257 DFT components: N(Alpha) : 130.000192315297 electrons N(Beta) : 129.000217706881 electrons N(Total) : 259.000410022178 electrons E(X) : -183.733597559522 Eh E(C) : -10.424135365081 Eh E(XC) : -194.157732924603 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.03006415 Charge-correction : 0.00798905 Eh 0.21739 eV Free-energy (cav+disp) : 0.00705935 Eh 0.19209 eV Corrected G(solv) : -1578.34583489 Eh -42948.97365 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 3.1682e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.2196e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7259e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.1311e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.9433e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (013_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (013_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (013_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.754912 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.004912 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -18.969182 -516.1777 1 1.0000 -14.305079 -389.2610 2 1.0000 -14.275532 -388.4570 3 1.0000 -14.250007 -387.7624 4 1.0000 -14.249967 -387.7613 5 1.0000 -14.241776 -387.5384 6 1.0000 -14.241331 -387.5263 7 1.0000 -10.170068 -276.7416 8 1.0000 -10.153849 -276.3003 9 1.0000 -10.142655 -275.9957 10 1.0000 -10.142520 -275.9920 11 1.0000 -10.139325 -275.9051 12 1.0000 -10.136822 -275.8369 13 1.0000 -10.136529 -275.8290 14 1.0000 -10.127540 -275.5844 15 1.0000 -10.125358 -275.5250 16 1.0000 -10.124994 -275.5151 17 1.0000 -10.124975 -275.5146 18 1.0000 -10.117662 -275.3156 19 1.0000 -10.116660 -275.2883 20 1.0000 -10.115967 -275.2695 21 1.0000 -10.112106 -275.1644 22 1.0000 -10.107794 -275.0471 23 1.0000 -10.096815 -274.7483 24 1.0000 -10.096451 -274.7384 25 1.0000 -10.095762 -274.7196 26 1.0000 -10.095563 -274.7142 27 1.0000 -10.092203 -274.6228 28 1.0000 -10.091333 -274.5991 29 1.0000 -10.090405 -274.5739 30 1.0000 -10.090216 -274.5687 31 1.0000 -10.088263 -274.5156 32 1.0000 -10.087327 -274.4901 33 1.0000 -10.084124 -274.4030 34 1.0000 -10.083390 -274.3830 35 1.0000 -3.031962 -82.5039 36 1.0000 -1.902120 -51.7593 37 1.0000 -1.897778 -51.6412 38 1.0000 -1.876757 -51.0692 39 1.0000 -1.028869 -27.9969 40 1.0000 -1.001180 -27.2435 41 1.0000 -0.994472 -27.0610 42 1.0000 -0.977399 -26.5964 43 1.0000 -0.971019 -26.4228 44 1.0000 -0.968114 -26.3437 45 1.0000 -0.962214 -26.1832 46 1.0000 -0.842754 -22.9325 47 1.0000 -0.829627 -22.5753 48 1.0000 -0.821361 -22.3504 49 1.0000 -0.816660 -22.2225 50 1.0000 -0.812607 -22.1122 51 1.0000 -0.811340 -22.0777 52 1.0000 -0.809554 -22.0291 53 1.0000 -0.808440 -21.9988 54 1.0000 -0.792461 -21.5640 55 1.0000 -0.756647 -20.5894 56 1.0000 -0.736131 -20.0311 57 1.0000 -0.728016 -19.8103 58 1.0000 -0.685894 -18.6641 59 1.0000 -0.683902 -18.6099 60 1.0000 -0.680037 -18.5047 61 1.0000 -0.667190 -18.1552 62 1.0000 -0.663755 -18.0617 63 1.0000 -0.655253 -17.8303 64 1.0000 -0.650718 -17.7069 65 1.0000 -0.636049 -17.3078 66 1.0000 -0.629842 -17.1389 67 1.0000 -0.625148 -17.0111 68 1.0000 -0.618300 -16.8248 69 1.0000 -0.592456 -16.1216 70 1.0000 -0.574050 -15.6207 71 1.0000 -0.558436 -15.1958 72 1.0000 -0.554884 -15.0992 73 1.0000 -0.543091 -14.7783 74 1.0000 -0.534550 -14.5459 75 1.0000 -0.531665 -14.4674 76 1.0000 -0.528660 -14.3856 77 1.0000 -0.526853 -14.3364 78 1.0000 -0.516549 -14.0560 79 1.0000 -0.509819 -13.8729 80 1.0000 -0.506177 -13.7738 81 1.0000 -0.495074 -13.4717 82 1.0000 -0.493189 -13.4204 83 1.0000 -0.489556 -13.3215 84 1.0000 -0.486593 -13.2409 85 1.0000 -0.486304 -13.2330 86 1.0000 -0.476696 -12.9716 87 1.0000 -0.470835 -12.8121 88 1.0000 -0.467692 -12.7266 89 1.0000 -0.466044 -12.6817 90 1.0000 -0.465856 -12.6766 91 1.0000 -0.462075 -12.5737 92 1.0000 -0.460042 -12.5184 93 1.0000 -0.457964 -12.4618 94 1.0000 -0.455514 -12.3952 95 1.0000 -0.448868 -12.2143 96 1.0000 -0.444850 -12.1050 97 1.0000 -0.442238 -12.0339 98 1.0000 -0.439637 -11.9631 99 1.0000 -0.431531 -11.7425 100 1.0000 -0.427119 -11.6225 101 1.0000 -0.422814 -11.5053 102 1.0000 -0.420579 -11.4445 103 1.0000 -0.409337 -11.1386 104 1.0000 -0.401926 -10.9370 105 1.0000 -0.397274 -10.8104 106 1.0000 -0.396385 -10.7862 107 1.0000 -0.389326 -10.5941 108 1.0000 -0.386173 -10.5083 109 1.0000 -0.381952 -10.3935 110 1.0000 -0.376654 -10.2493 111 1.0000 -0.375247 -10.2110 112 1.0000 -0.370091 -10.0707 113 1.0000 -0.365643 -9.9497 114 1.0000 -0.350293 -9.5320 115 1.0000 -0.342635 -9.3236 116 1.0000 -0.340017 -9.2523 117 1.0000 -0.336032 -9.1439 118 1.0000 -0.332540 -9.0489 119 1.0000 -0.332254 -9.0411 120 1.0000 -0.322315 -8.7706 121 1.0000 -0.322029 -8.7629 122 1.0000 -0.318044 -8.6544 123 1.0000 -0.316964 -8.6250 124 1.0000 -0.296560 -8.0698 125 1.0000 -0.283070 -7.7027 126 1.0000 -0.276776 -7.5315 127 1.0000 -0.257446 -7.0055 128 1.0000 -0.250186 -6.8079 129 1.0000 -0.249693 -6.7945 130 0.0000 -0.124453 -3.3865 131 0.0000 -0.119730 -3.2580 132 0.0000 -0.094485 -2.5711 133 0.0000 -0.091164 -2.4807 134 0.0000 -0.086040 -2.3413 135 0.0000 -0.083984 -2.2853 136 0.0000 -0.079363 -2.1596 137 0.0000 -0.074607 -2.0302 138 0.0000 -0.057781 -1.5723 139 0.0000 -0.048373 -1.3163 140 0.0000 -0.047119 -1.2822 141 0.0000 -0.031394 -0.8543 142 0.0000 0.000907 0.0247 143 0.0000 0.009579 0.2607 144 0.0000 0.020527 0.5586 145 0.0000 0.028603 0.7783 146 0.0000 0.032468 0.8835 147 0.0000 0.041463 1.1283 148 0.0000 0.045857 1.2478 149 0.0000 0.047705 1.2981 150 0.0000 0.051004 1.3879 151 0.0000 0.054757 1.4900 152 0.0000 0.060174 1.6374 153 0.0000 0.063690 1.7331 154 0.0000 0.066186 1.8010 155 0.0000 0.070183 1.9098 156 0.0000 0.075468 2.0536 157 0.0000 0.076594 2.0842 158 0.0000 0.078118 2.1257 159 0.0000 0.081988 2.2310 160 0.0000 0.085331 2.3220 161 0.0000 0.088773 2.4156 162 0.0000 0.097701 2.6586 163 0.0000 0.098914 2.6916 164 0.0000 0.100173 2.7259 165 0.0000 0.106301 2.8926 166 0.0000 0.108430 2.9505 167 0.0000 0.110299 3.0014 168 0.0000 0.115227 3.1355 169 0.0000 0.120264 3.2726 170 0.0000 0.123229 3.3532 171 0.0000 0.126719 3.4482 172 0.0000 0.135700 3.6926 173 0.0000 0.138781 3.7764 174 0.0000 0.142714 3.8835 175 0.0000 0.144845 3.9414 176 0.0000 0.150775 4.1028 177 0.0000 0.155737 4.2378 178 0.0000 0.158651 4.3171 179 0.0000 0.167794 4.5659 180 0.0000 0.170777 4.6471 181 0.0000 0.174655 4.7526 182 0.0000 0.176620 4.8061 183 0.0000 0.181745 4.9455 184 0.0000 0.183111 4.9827 185 0.0000 0.189793 5.1645 186 0.0000 0.199739 5.4352 187 0.0000 0.210158 5.7187 188 0.0000 0.212462 5.7814 189 0.0000 0.213874 5.8198 190 0.0000 0.220763 6.0073 191 0.0000 0.223341 6.0774 192 0.0000 0.226586 6.1657 193 0.0000 0.229624 6.2484 194 0.0000 0.239369 6.5136 195 0.0000 0.241527 6.5723 196 0.0000 0.246859 6.7174 197 0.0000 0.248104 6.7513 198 0.0000 0.250657 6.8207 199 0.0000 0.254935 6.9371 200 0.0000 0.256159 6.9704 201 0.0000 0.261711 7.1215 202 0.0000 0.267378 7.2757 203 0.0000 0.277046 7.5388 204 0.0000 0.281513 7.6604 205 0.0000 0.282925 7.6988 206 0.0000 0.291331 7.9275 207 0.0000 0.293881 7.9969 208 0.0000 0.297553 8.0968 209 0.0000 0.306262 8.3338 210 0.0000 0.310195 8.4408 211 0.0000 0.312426 8.5015 212 0.0000 0.325693 8.8626 213 0.0000 0.326080 8.8731 214 0.0000 0.335474 9.1287 215 0.0000 0.341348 9.2885 216 0.0000 0.344144 9.3646 217 0.0000 0.353199 9.6110 218 0.0000 0.355015 9.6604 219 0.0000 0.361180 9.8282 220 0.0000 0.364915 9.9298 221 0.0000 0.365436 9.9440 222 0.0000 0.370385 10.0787 223 0.0000 0.378924 10.3110 224 0.0000 0.379426 10.3247 225 0.0000 0.385766 10.4972 226 0.0000 0.387830 10.5534 227 0.0000 0.390701 10.6315 228 0.0000 0.397062 10.8046 229 0.0000 0.403482 10.9793 230 0.0000 0.405906 11.0453 231 0.0000 0.409288 11.1373 232 0.0000 0.409990 11.1564 233 0.0000 0.415442 11.3047 234 0.0000 0.419148 11.4056 235 0.0000 0.420068 11.4306 236 0.0000 0.426459 11.6045 237 0.0000 0.427932 11.6446 238 0.0000 0.429605 11.6902 239 0.0000 0.430312 11.7094 240 0.0000 0.431903 11.7527 241 0.0000 0.435872 11.8607 242 0.0000 0.436837 11.8869 243 0.0000 0.441236 12.0066 244 0.0000 0.443770 12.0756 245 0.0000 0.450953 12.2711 246 0.0000 0.455021 12.3818 247 0.0000 0.456576 12.4241 248 0.0000 0.457966 12.4619 249 0.0000 0.461682 12.5630 250 0.0000 0.473055 12.8725 251 0.0000 0.477953 13.0058 252 0.0000 0.480932 13.0868 253 0.0000 0.484544 13.1851 254 0.0000 0.489015 13.3068 255 0.0000 0.493152 13.4193 256 0.0000 0.495548 13.4845 257 0.0000 0.500487 13.6190 258 0.0000 0.506609 13.7855 259 0.0000 0.510512 13.8917 260 0.0000 0.514885 14.0107 261 0.0000 0.517772 14.0893 262 0.0000 0.519478 14.1357 263 0.0000 0.524099 14.2615 264 0.0000 0.532588 14.4925 265 0.0000 0.533979 14.5303 266 0.0000 0.535396 14.5689 267 0.0000 0.545381 14.8406 268 0.0000 0.547715 14.9041 269 0.0000 0.553847 15.0709 270 0.0000 0.556786 15.1509 271 0.0000 0.557901 15.1813 272 0.0000 0.562889 15.3170 273 0.0000 0.569737 15.5033 274 0.0000 0.571944 15.5634 275 0.0000 0.576023 15.6744 276 0.0000 0.579942 15.7810 277 0.0000 0.582927 15.8622 278 0.0000 0.583962 15.8904 279 0.0000 0.590029 16.0555 280 0.0000 0.590732 16.0746 281 0.0000 0.602658 16.3992 282 0.0000 0.606224 16.4962 283 0.0000 0.612488 16.6666 284 0.0000 0.615879 16.7589 285 0.0000 0.618055 16.8181 286 0.0000 0.619278 16.8514 287 0.0000 0.620600 16.8874 288 0.0000 0.624439 16.9918 289 0.0000 0.627462 17.0741 290 0.0000 0.627815 17.0837 291 0.0000 0.630332 17.1522 292 0.0000 0.631520 17.1845 293 0.0000 0.636090 17.3089 294 0.0000 0.639059 17.3897 295 0.0000 0.644169 17.5287 296 0.0000 0.647701 17.6248 297 0.0000 0.649007 17.6604 298 0.0000 0.653811 17.7911 299 0.0000 0.655179 17.8283 300 0.0000 0.659427 17.9439 301 0.0000 0.660806 17.9814 302 0.0000 0.662997 18.0411 303 0.0000 0.668503 18.1909 304 0.0000 0.668912 18.2020 305 0.0000 0.673641 18.3307 306 0.0000 0.677095 18.4247 307 0.0000 0.682289 18.5660 308 0.0000 0.684295 18.6206 309 0.0000 0.688661 18.7394 310 0.0000 0.688961 18.7476 311 0.0000 0.692921 18.8553 312 0.0000 0.697411 18.9775 313 0.0000 0.701032 19.0760 314 0.0000 0.702556 19.1175 315 0.0000 0.706263 19.2184 316 0.0000 0.708602 19.2820 317 0.0000 0.711665 19.3654 318 0.0000 0.718452 19.5501 319 0.0000 0.719697 19.5840 320 0.0000 0.722121 19.6499 321 0.0000 0.728265 19.8171 322 0.0000 0.732002 19.9188 323 0.0000 0.733812 19.9680 324 0.0000 0.736252 20.0344 325 0.0000 0.742954 20.2168 326 0.0000 0.747813 20.3490 327 0.0000 0.752600 20.4793 328 0.0000 0.754295 20.5254 329 0.0000 0.756099 20.5745 330 0.0000 0.764429 20.8012 331 0.0000 0.767293 20.8791 332 0.0000 0.773120 21.0377 333 0.0000 0.776114 21.1191 334 0.0000 0.780848 21.2479 335 0.0000 0.785277 21.3685 336 0.0000 0.789221 21.4758 337 0.0000 0.799110 21.7449 338 0.0000 0.807813 21.9817 339 0.0000 0.813053 22.1243 340 0.0000 0.819000 22.2861 341 0.0000 0.833726 22.6868 342 0.0000 0.840412 22.8688 343 0.0000 0.845506 23.0074 344 0.0000 0.849488 23.1157 345 0.0000 0.855729 23.2856 346 0.0000 0.864441 23.5226 347 0.0000 0.873925 23.7807 348 0.0000 0.879127 23.9223 349 0.0000 0.880606 23.9625 350 0.0000 0.886081 24.1115 351 0.0000 0.895991 24.3812 352 0.0000 0.900224 24.4963 353 0.0000 0.906243 24.6601 354 0.0000 0.919684 25.0259 355 0.0000 0.923049 25.1174 356 0.0000 0.926313 25.2063 357 0.0000 0.933236 25.3946 358 0.0000 0.943238 25.6668 359 0.0000 0.950271 25.8582 360 0.0000 0.957547 26.0562 361 0.0000 0.969578 26.3836 362 0.0000 0.978648 26.6304 363 0.0000 0.984851 26.7992 364 0.0000 0.993400 27.0318 365 0.0000 0.996207 27.1082 366 0.0000 1.004807 27.3422 367 0.0000 1.021130 27.7864 368 0.0000 1.039463 28.2852 369 0.0000 1.049632 28.5619 370 0.0000 1.058793 28.8112 371 0.0000 1.065725 28.9998 372 0.0000 1.072408 29.1817 373 0.0000 1.077149 29.3107 374 0.0000 1.083760 29.4906 375 0.0000 1.085780 29.5456 376 0.0000 1.094926 29.7945 377 0.0000 1.101271 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0.230476 6.2716 194 0.0000 0.240050 6.5321 195 0.0000 0.241874 6.5817 196 0.0000 0.247034 6.7221 197 0.0000 0.248500 6.7620 198 0.0000 0.250909 6.8276 199 0.0000 0.255241 6.9455 200 0.0000 0.256468 6.9788 201 0.0000 0.261789 7.1237 202 0.0000 0.267842 7.2883 203 0.0000 0.279454 7.6043 204 0.0000 0.281691 7.6652 205 0.0000 0.283342 7.7101 206 0.0000 0.291821 7.9408 207 0.0000 0.294081 8.0024 208 0.0000 0.297859 8.1051 209 0.0000 0.307035 8.3548 210 0.0000 0.311820 8.4851 211 0.0000 0.312875 8.5138 212 0.0000 0.326255 8.8778 213 0.0000 0.326609 8.8875 214 0.0000 0.336032 9.1439 215 0.0000 0.342529 9.3207 216 0.0000 0.345461 9.4005 217 0.0000 0.353675 9.6240 218 0.0000 0.355590 9.6761 219 0.0000 0.362151 9.8546 220 0.0000 0.365684 9.9508 221 0.0000 0.366382 9.9698 222 0.0000 0.371569 10.1109 223 0.0000 0.379394 10.3238 224 0.0000 0.379828 10.3357 225 0.0000 0.386041 10.5047 226 0.0000 0.388033 10.5589 227 0.0000 0.390802 10.6343 228 0.0000 0.398608 10.8467 229 0.0000 0.403868 10.9898 230 0.0000 0.406211 11.0536 231 0.0000 0.409497 11.1430 232 0.0000 0.410086 11.1590 233 0.0000 0.415804 11.3146 234 0.0000 0.419550 11.4165 235 0.0000 0.420106 11.4317 236 0.0000 0.426578 11.6078 237 0.0000 0.428079 11.6486 238 0.0000 0.429710 11.6930 239 0.0000 0.430482 11.7140 240 0.0000 0.432160 11.7597 241 0.0000 0.436351 11.8737 242 0.0000 0.436925 11.8893 243 0.0000 0.441535 12.0148 244 0.0000 0.444103 12.0847 245 0.0000 0.451704 12.2915 246 0.0000 0.455355 12.3908 247 0.0000 0.456788 12.4298 248 0.0000 0.458158 12.4671 249 0.0000 0.462121 12.5749 250 0.0000 0.473605 12.8874 251 0.0000 0.478584 13.0229 252 0.0000 0.481550 13.1036 253 0.0000 0.485289 13.2054 254 0.0000 0.490298 13.3417 255 0.0000 0.493579 13.4310 256 0.0000 0.495836 13.4924 257 0.0000 0.501245 13.6396 258 0.0000 0.507543 13.8109 259 0.0000 0.511126 13.9084 260 0.0000 0.515420 14.0253 261 0.0000 0.518245 14.1022 262 0.0000 0.519826 14.1452 263 0.0000 0.524422 14.2703 264 0.0000 0.532794 14.4981 265 0.0000 0.534453 14.5432 266 0.0000 0.535809 14.5801 267 0.0000 0.545641 14.8476 268 0.0000 0.549415 14.9503 269 0.0000 0.554140 15.0789 270 0.0000 0.557491 15.1701 271 0.0000 0.558561 15.1992 272 0.0000 0.563197 15.3254 273 0.0000 0.569953 15.5092 274 0.0000 0.572311 15.5734 275 0.0000 0.576607 15.6903 276 0.0000 0.580542 15.7974 277 0.0000 0.583143 15.8681 278 0.0000 0.586458 15.9583 279 0.0000 0.590610 16.0713 280 0.0000 0.591261 16.0890 281 0.0000 0.603042 16.4096 282 0.0000 0.606615 16.5068 283 0.0000 0.612920 16.6784 284 0.0000 0.616175 16.7670 285 0.0000 0.618797 16.8383 286 0.0000 0.619540 16.8585 287 0.0000 0.621348 16.9077 288 0.0000 0.624704 16.9990 289 0.0000 0.627833 17.0842 290 0.0000 0.628380 17.0991 291 0.0000 0.630510 17.1571 292 0.0000 0.632752 17.2181 293 0.0000 0.636401 17.3173 294 0.0000 0.639414 17.3993 295 0.0000 0.644421 17.5356 296 0.0000 0.647773 17.6268 297 0.0000 0.649733 17.6801 298 0.0000 0.654008 17.7965 299 0.0000 0.655475 17.8364 300 0.0000 0.659686 17.9510 301 0.0000 0.661457 17.9992 302 0.0000 0.663490 18.0545 303 0.0000 0.668888 18.2014 304 0.0000 0.669253 18.2113 305 0.0000 0.673881 18.3372 306 0.0000 0.677305 18.4304 307 0.0000 0.682517 18.5722 308 0.0000 0.685014 18.6402 309 0.0000 0.689046 18.7499 310 0.0000 0.689414 18.7599 311 0.0000 0.693309 18.8659 312 0.0000 0.697803 18.9882 313 0.0000 0.701486 19.0884 314 0.0000 0.702829 19.1250 315 0.0000 0.706552 19.2262 316 0.0000 0.708947 19.2914 317 0.0000 0.712151 19.3786 318 0.0000 0.718671 19.5560 319 0.0000 0.721191 19.6246 320 0.0000 0.722436 19.6585 321 0.0000 0.728691 19.8287 322 0.0000 0.732552 19.9338 323 0.0000 0.734551 19.9881 324 0.0000 0.736379 20.0379 325 0.0000 0.743310 20.2265 326 0.0000 0.748528 20.3685 327 0.0000 0.753422 20.5016 328 0.0000 0.755565 20.5600 329 0.0000 0.756928 20.5971 330 0.0000 0.764889 20.8137 331 0.0000 0.767950 20.8970 332 0.0000 0.773736 21.0544 333 0.0000 0.776932 21.1414 334 0.0000 0.781497 21.2656 335 0.0000 0.786231 21.3944 336 0.0000 0.789794 21.4914 337 0.0000 0.799493 21.7553 338 0.0000 0.809156 22.0183 339 0.0000 0.813956 22.1489 340 0.0000 0.819529 22.3005 341 0.0000 0.834277 22.7018 342 0.0000 0.841506 22.8985 343 0.0000 0.846100 23.0235 344 0.0000 0.851681 23.1754 345 0.0000 0.856683 23.3115 346 0.0000 0.865164 23.5423 347 0.0000 0.876063 23.8389 348 0.0000 0.879660 23.9368 349 0.0000 0.881423 23.9847 350 0.0000 0.886655 24.1271 351 0.0000 0.896947 24.4072 352 0.0000 0.900647 24.5078 353 0.0000 0.906677 24.6719 354 0.0000 0.920117 25.0377 355 0.0000 0.923829 25.1387 356 0.0000 0.927417 25.2363 357 0.0000 0.934202 25.4209 358 0.0000 0.944428 25.6992 359 0.0000 0.951654 25.8958 360 0.0000 0.958792 26.0901 361 0.0000 0.970476 26.4080 362 0.0000 0.979362 26.6498 363 0.0000 0.985381 26.8136 364 0.0000 0.994946 27.0739 365 0.0000 0.997530 27.1442 366 0.0000 1.005667 27.3656 367 0.0000 1.021935 27.8083 368 0.0000 1.040531 28.3143 369 0.0000 1.050248 28.5787 370 0.0000 1.059885 28.8409 371 0.0000 1.067030 29.0354 372 0.0000 1.074754 29.2455 373 0.0000 1.078633 29.3511 374 0.0000 1.084607 29.5137 375 0.0000 1.086861 29.5750 376 0.0000 1.096738 29.8438 377 0.0000 1.103294 30.0221 378 0.0000 1.104485 30.0546 379 0.0000 1.117850 30.4182 380 0.0000 1.138098 30.9692 381 0.0000 1.139857 31.0171 382 0.0000 1.155254 31.4360 383 0.0000 1.182740 32.1840 384 0.0000 1.186299 32.2808 385 0.0000 1.196015 32.5452 386 0.0000 1.203673 32.7536 387 0.0000 1.212356 32.9899 388 0.0000 1.219911 33.1955 389 0.0000 1.234528 33.5932 390 0.0000 1.238228 33.6939 391 0.0000 1.245501 33.8918 392 0.0000 1.248225 33.9659 393 0.0000 1.250527 34.0286 394 0.0000 1.256868 34.2011 395 0.0000 1.278873 34.7999 396 0.0000 1.284248 34.9462 397 0.0000 1.286559 35.0091 398 0.0000 1.294288 35.2194 399 0.0000 1.299324 35.3564 400 0.0000 1.310719 35.6665 401 0.0000 1.316889 35.8344 402 0.0000 1.325516 36.0691 403 0.0000 1.333939 36.2983 404 0.0000 1.335690 36.3460 405 0.0000 1.339340 36.4453 406 0.0000 1.341258 36.4975 407 0.0000 1.346039 36.6276 408 0.0000 1.353450 36.8292 409 0.0000 1.360442 37.0195 410 0.0000 1.363419 37.1005 411 0.0000 1.372994 37.3611 412 0.0000 1.377834 37.4928 413 0.0000 1.382940 37.6317 414 0.0000 1.384733 37.6805 415 0.0000 1.391296 37.8591 416 0.0000 1.395294 37.9679 417 0.0000 1.399252 38.0756 418 0.0000 1.403455 38.1900 419 0.0000 1.405307 38.2403 420 0.0000 1.409612 38.3575 421 0.0000 1.418619 38.6026 422 0.0000 1.420782 38.6614 423 0.0000 1.435244 39.0550 424 0.0000 1.446505 39.3614 425 0.0000 1.461991 39.7828 426 0.0000 1.479990 40.2726 427 0.0000 1.486494 40.4496 428 0.0000 1.498290 40.7705 429 0.0000 1.499425 40.8014 430 0.0000 1.511937 41.1419 431 0.0000 1.523467 41.4556 432 0.0000 1.531752 41.6811 433 0.0000 1.551439 42.2168 434 0.0000 1.565779 42.6070 435 0.0000 1.572499 42.7899 436 0.0000 1.577239 42.9189 437 0.0000 1.596496 43.4429 438 0.0000 1.602217 43.5985 439 0.0000 1.606139 43.7053 440 0.0000 1.611021 43.8381 441 0.0000 1.632408 44.4201 442 0.0000 1.635012 44.4909 443 0.0000 1.639018 44.5999 444 0.0000 1.655081 45.0370 445 0.0000 1.668731 45.4085 446 0.0000 1.679754 45.7084 447 0.0000 1.684627 45.8410 448 0.0000 1.692307 46.0500 449 0.0000 1.700816 46.2816 450 0.0000 1.704505 46.3819 451 0.0000 1.710707 46.5507 452 0.0000 1.717756 46.7425 453 0.0000 1.724478 46.9254 454 0.0000 1.743096 47.4321 455 0.0000 1.750436 47.6318 456 0.0000 1.756435 47.7950 457 0.0000 1.757995 47.8375 458 0.0000 1.761932 47.9446 459 0.0000 1.769163 48.1414 460 0.0000 1.773431 48.2575 461 0.0000 1.787964 48.6530 462 0.0000 1.794888 48.8414 463 0.0000 1.801056 49.0092 464 0.0000 1.815027 49.3894 465 0.0000 1.818939 49.4958 466 0.0000 1.826570 49.7035 467 0.0000 1.831675 49.8424 468 0.0000 1.840734 50.0889 469 0.0000 1.843878 50.1745 470 0.0000 1.844645 50.1953 471 0.0000 1.857557 50.5467 472 0.0000 1.864116 50.7252 473 0.0000 1.869390 50.8687 474 0.0000 1.876870 51.0722 475 0.0000 1.879119 51.1334 476 0.0000 1.892862 51.5074 477 0.0000 1.900133 51.7052 478 0.0000 1.902577 51.7718 479 0.0000 1.915159 52.1141 480 0.0000 1.919910 52.2434 481 0.0000 1.936717 52.7007 482 0.0000 1.940860 52.8135 483 0.0000 1.958328 53.2888 484 0.0000 1.967113 53.5279 485 0.0000 1.970230 53.6127 486 0.0000 1.973425 53.6996 487 0.0000 1.981252 53.9126 488 0.0000 1.989690 54.1422 489 0.0000 1.992610 54.2217 490 0.0000 2.000267 54.4300 491 0.0000 2.005980 54.5855 492 0.0000 2.008790 54.6620 493 0.0000 2.011425 54.7337 494 0.0000 2.028676 55.2031 495 0.0000 2.039488 55.4973 496 0.0000 2.043746 55.6132 497 0.0000 2.051148 55.8146 498 0.0000 2.058458 56.0135 499 0.0000 2.070792 56.3491 500 0.0000 2.075890 56.4879 501 0.0000 2.081352 56.6365 502 0.0000 2.088588 56.8334 503 0.0000 2.093335 56.9625 504 0.0000 2.099937 57.1422 505 0.0000 2.105758 57.3006 506 0.0000 2.111431 57.4550 507 0.0000 2.122318 57.7512 508 0.0000 2.126731 57.8713 509 0.0000 2.129321 57.9418 510 0.0000 2.140289 58.2402 511 0.0000 2.147056 58.4244 512 0.0000 2.148995 58.4771 513 0.0000 2.156278 58.6753 514 0.0000 2.161210 58.8095 515 0.0000 2.166233 58.9462 516 0.0000 2.169545 59.0363 517 0.0000 2.172371 59.1132 518 0.0000 2.176484 59.2251 519 0.0000 2.181983 59.3748 520 0.0000 2.185517 59.4709 521 0.0000 2.205848 60.0242 522 0.0000 2.207606 60.0720 523 0.0000 2.212816 60.2138 524 0.0000 2.228811 60.6490 525 0.0000 2.237827 60.8944 526 0.0000 2.254646 61.3520 527 0.0000 2.261051 61.5263 528 0.0000 2.275339 61.9151 529 0.0000 2.290786 62.3354 530 0.0000 2.294713 62.4423 531 0.0000 2.305582 62.7381 532 0.0000 2.316572 63.0371 533 0.0000 2.325882 63.2905 534 0.0000 2.333445 63.4963 535 0.0000 2.336458 63.5783 536 0.0000 2.342505 63.7428 537 0.0000 2.346972 63.8643 538 0.0000 2.352721 64.0208 539 0.0000 2.359453 64.2040 540 0.0000 2.362853 64.2965 541 0.0000 2.380670 64.7813 542 0.0000 2.384401 64.8828 543 0.0000 2.404394 65.4269 544 0.0000 2.409845 65.5752 545 0.0000 2.417166 65.7744 546 0.0000 2.423006 65.9334 547 0.0000 2.424048 65.9617 548 0.0000 2.430542 66.1384 549 0.0000 2.434591 66.2486 550 0.0000 2.438420 66.3528 551 0.0000 2.439807 66.3905 552 0.0000 2.447310 66.5947 553 0.0000 2.468143 67.1616 554 0.0000 2.480204 67.4898 555 0.0000 2.488798 67.7236 556 0.0000 2.509264 68.2805 557 0.0000 2.520743 68.5929 558 0.0000 2.525524 68.7230 559 0.0000 2.531675 68.8904 560 0.0000 2.537717 69.0548 561 0.0000 2.547521 69.3216 562 0.0000 2.557425 69.5911 563 0.0000 2.563311 69.7512 564 0.0000 2.575137 70.0730 565 0.0000 2.580654 70.2232 566 0.0000 2.583505 70.3007 567 0.0000 2.593456 70.5715 568 0.0000 2.610643 71.0392 569 0.0000 2.618004 71.2395 570 0.0000 2.623586 71.3914 571 0.0000 2.626640 71.4745 572 0.0000 2.629085 71.5410 573 0.0000 2.647083 72.0308 574 0.0000 2.673037 72.7370 575 0.0000 2.674203 72.7688 576 0.0000 2.690993 73.2256 577 0.0000 2.712455 73.8097 578 0.0000 2.719800 74.0095 579 0.0000 2.731646 74.3319 580 0.0000 2.740660 74.5772 581 0.0000 2.752800 74.9075 582 0.0000 2.767337 75.3031 583 0.0000 2.767961 75.3201 584 0.0000 2.769830 75.3709 585 0.0000 2.784956 75.7825 586 0.0000 2.788360 75.8751 587 0.0000 2.794063 76.0303 588 0.0000 2.809222 76.4428 589 0.0000 2.827461 76.9391 590 0.0000 2.827840 76.9494 591 0.0000 2.861077 77.8539 592 0.0000 2.903093 78.9972 593 0.0000 2.911974 79.2389 594 0.0000 2.951998 80.3279 595 0.0000 2.976131 80.9846 596 0.0000 2.981235 81.1235 597 0.0000 2.993614 81.4604 598 0.0000 3.035783 82.6078 599 0.0000 3.062750 83.3417 600 0.0000 3.066088 83.4325 601 0.0000 3.084872 83.9436 602 0.0000 3.116776 84.8118 603 0.0000 3.117592 84.8340 604 0.0000 3.143880 85.5493 605 0.0000 3.240065 88.1667 606 0.0000 3.266575 88.8880 607 0.0000 3.314754 90.1990 608 0.0000 3.346389 91.0599 609 0.0000 3.352624 91.2295 610 0.0000 3.384400 92.0942 611 0.0000 3.460159 94.1557 612 0.0000 3.482607 94.7665 613 0.0000 3.490659 94.9857 614 0.0000 3.500566 95.2553 615 0.0000 3.595827 97.8474 616 0.0000 3.662674 99.6664 617 0.0000 3.663927 99.7005 618 0.0000 3.693500 100.5052 619 0.0000 3.703721 100.7834 620 0.0000 3.725645 101.3799 621 0.0000 3.776619 102.7670 622 0.0000 3.796560 103.3096 623 0.0000 3.804002 103.5121 624 0.0000 3.849538 104.7513 625 0.0000 3.869708 105.3001 626 0.0000 3.899322 106.1059 627 0.0000 4.001046 108.8740 628 0.0000 4.047963 110.1507 629 0.0000 4.068324 110.7047 630 0.0000 4.078328 110.9770 631 0.0000 4.099295 111.5475 632 0.0000 4.111990 111.8929 633 0.0000 4.133608 112.4812 634 0.0000 4.139267 112.6352 635 0.0000 4.150433 112.9390 636 0.0000 4.155269 113.0706 637 0.0000 4.179529 113.7308 638 0.0000 4.180646 113.7612 639 0.0000 4.197401 114.2171 640 0.0000 4.199880 114.2846 641 0.0000 4.210779 114.5811 642 0.0000 4.212440 114.6263 643 0.0000 4.231426 115.1430 644 0.0000 4.235359 115.2500 645 0.0000 4.360682 118.6602 646 0.0000 4.378229 119.1377 647 0.0000 4.413413 120.0951 648 0.0000 4.415607 120.1548 649 0.0000 4.426293 120.4456 650 0.0000 4.456786 121.2753 651 0.0000 4.469767 121.6286 652 0.0000 4.478936 121.8781 653 0.0000 4.531110 123.2978 654 0.0000 4.568509 124.3154 655 0.0000 4.582715 124.7020 656 0.0000 4.590272 124.9077 657 0.0000 4.613930 125.5514 658 0.0000 4.615993 125.6076 659 0.0000 4.621930 125.7691 660 0.0000 4.647907 126.4760 661 0.0000 4.659908 126.8025 662 0.0000 4.668125 127.0261 663 0.0000 4.707982 128.1107 664 0.0000 4.725093 128.5763 665 0.0000 4.732357 128.7740 666 0.0000 4.736843 128.8960 667 0.0000 4.759427 129.5106 668 0.0000 4.782983 130.1516 669 0.0000 4.815391 131.0335 670 0.0000 4.820931 131.1842 671 0.0000 4.852131 132.0332 672 0.0000 4.855223 132.1173 673 0.0000 5.032691 136.9465 674 0.0000 5.046350 137.3182 675 0.0000 5.086222 138.4031 676 0.0000 5.092722 138.5800 677 0.0000 5.098521 138.7378 678 0.0000 5.132692 139.6677 679 0.0000 5.152427 140.2047 680 0.0000 5.176332 140.8552 681 0.0000 5.194980 141.3626 682 0.0000 5.198755 141.4653 683 0.0000 5.203282 141.5885 684 0.0000 5.235942 142.4772 685 0.0000 5.244620 142.7134 686 0.0000 5.257240 143.0568 687 0.0000 5.305776 144.3775 688 0.0000 5.380633 146.4145 689 0.0000 5.419075 147.4605 690 0.0000 5.429858 147.7539 691 0.0000 5.479158 149.0955 692 0.0000 5.514291 150.0515 693 0.0000 5.593756 152.2138 694 0.0000 6.147700 167.2874 695 0.0000 6.423627 174.7958 696 0.0000 6.512243 177.2071 697 0.0000 6.515461 177.2947 698 0.0000 6.966935 189.5799 699 0.0000 7.004286 190.5963 700 0.0000 28.913837 786.7855 701 0.0000 31.777507 864.7099 702 0.0000 31.805566 865.4735 703 0.0000 31.874293 867.3436 704 0.0000 31.981181 870.2522 705 0.0000 32.080184 872.9462 706 0.0000 43.573497 1185.6951 707 0.0000 95.050997 2586.4691 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Ru: 0.065285 0.806692 1 O : -0.533507 0.250921 2 H : 0.350008 -0.007367 3 N : -0.316070 -0.008799 4 N : -0.327112 -0.009068 5 N : -0.301992 -0.009419 6 N : -0.308388 -0.007854 7 N : -0.831243 -0.020122 8 C : 0.056402 0.001987 9 C : -0.021635 -0.001571 10 C : -0.014319 0.006124 11 C : -0.147520 -0.003101 12 C : 0.304334 0.005034 13 C : 0.316008 0.002875 14 C : -0.150024 -0.001935 15 C : -0.003207 0.003625 16 C : -0.032175 -0.000158 17 C : 0.056610 -0.000078 18 H : 0.141394 -0.000311 19 H : 0.127213 0.000029 20 H : 0.172247 -0.000394 21 H : 0.131736 -0.000007 22 H : 0.125373 -0.000023 23 H : 0.135997 -0.000181 24 H : 0.135835 -0.000066 25 H : 0.171479 -0.000277 26 C : 0.064091 -0.001928 27 C : -0.034587 0.001285 28 C : -0.019687 -0.003674 29 C : -0.141075 0.001380 30 C : 0.177009 -0.002918 31 C : 0.215727 0.003509 32 H : 0.137634 0.000198 33 H : 0.116165 -0.000115 34 H : 0.171615 -0.000312 35 H : 0.128256 0.000271 36 H : 0.187560 -0.000456 37 H : 0.159690 0.000676 38 C : -0.003202 -0.001087 39 C : 0.110876 -0.000466 40 H : 0.228435 0.000018 41 H : 0.226958 0.000034 42 N : -0.154868 -0.000038 43 C : 0.082259 -0.000013 44 C : -0.101856 -0.000093 45 C : 0.043048 -0.000003 46 C : -0.117662 -0.000069 47 H : 0.164498 -0.000007 48 H : 0.172009 0.000005 49 H : 0.162040 -0.000003 50 H : 0.351911 -0.000016 51 H : 0.190983 -0.000003 52 C : 0.067912 -0.002071 53 C : -0.038344 0.001337 54 C : -0.009826 -0.003542 55 C : -0.144715 0.001398 56 C : 0.184187 -0.002806 57 C : 0.213912 0.003025 58 H : 0.115099 -0.000119 59 H : 0.127617 0.000225 60 H : 0.134343 0.000191 61 H : 0.171488 -0.000336 62 H : 0.165210 0.000365 63 H : 0.192557 -0.000399 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Rus : 2.668603 s : 2.668603 pz : 2.224315 p : 6.675524 px : 2.234262 py : 2.216947 dz2 : 0.773198 d : 6.507087 dxz : 1.582573 dyz : 1.530082 dx2y2 : 0.770762 dxy : 1.850473 f0 : 0.019498 f : 0.081373 f+1 : 0.014432 f-1 : 0.014230 f+2 : 0.004326 f-2 : 0.000567 f+3 : 0.015865 f-3 : 0.012456 g0 : 0.000560 g : 0.002128 g+1 : 0.000305 g-1 : 0.000301 g+2 : 0.000222 g-2 : 0.000043 g+3 : 0.000072 g-3 : 0.000051 g+4 : 0.000363 g-4 : 0.000211 1 O s : 3.816104 s : 3.816104 pz : 1.515439 p : 4.693229 px : 1.579000 py : 1.598790 dz2 : 0.004585 d : 0.022899 dxz : 0.005800 dyz : 0.005468 dx2y2 : 0.001515 dxy : 0.005531 f0 : 0.000285 f : 0.001274 f+1 : 0.000182 f-1 : 0.000180 f+2 : 0.000032 f-2 : 0.000300 f+3 : 0.000122 f-3 : 0.000173 2 H s : 0.603563 s : 0.603563 pz : 0.014263 p : 0.046429 px : 0.016212 py : 0.015954 3 N s : 3.482417 s : 3.482417 pz : 1.087301 p : 3.751081 px : 1.368728 py : 1.295052 dz2 : 0.017367 d : 0.077680 dxz : 0.018714 dyz : 0.017179 dx2y2 : 0.008061 dxy : 0.016358 f0 : 0.001086 f : 0.004893 f+1 : 0.000917 f-1 : 0.000979 f+2 : 0.000578 f-2 : 0.000583 f+3 : 0.000344 f-3 : 0.000407 4 N s : 3.486203 s : 3.486203 pz : 1.087413 p : 3.758059 px : 1.302498 py : 1.368147 dz2 : 0.017360 d : 0.077962 dxz : 0.017076 dyz : 0.019077 dx2y2 : 0.009160 dxy : 0.015289 f0 : 0.001091 f : 0.004889 f+1 : 0.000965 f-1 : 0.000922 f+2 : 0.000600 f-2 : 0.000566 f+3 : 0.000384 f-3 : 0.000361 5 N s : 3.489273 s : 3.489273 pz : 1.293427 p : 3.729490 px : 1.342045 py : 1.094019 dz2 : 0.005208 d : 0.078316 dxz : 0.015139 dyz : 0.017095 dx2y2 : 0.018968 dxy : 0.021906 f0 : 0.000971 f : 0.004912 f+1 : 0.000443 f-1 : 0.000540 f+2 : 0.000376 f-2 : 0.000590 f+3 : 0.000804 f-3 : 0.001189 6 N s : 3.490947 s : 3.490947 pz : 1.293007 p : 3.734106 px : 1.135000 py : 1.306100 dz2 : 0.005216 d : 0.078444 dxz : 0.016613 dyz : 0.015799 dx2y2 : 0.019376 dxy : 0.021440 f0 : 0.000962 f : 0.004890 f+1 : 0.000535 f-1 : 0.000447 f+2 : 0.000435 f-2 : 0.000531 f+3 : 0.001013 f-3 : 0.000965 7 N s : 3.529198 s : 3.529198 pz : 1.515157 p : 4.204397 px : 1.337192 py : 1.352048 dz2 : 0.013387 d : 0.094423 dxz : 0.018708 dyz : 0.018469 dx2y2 : 0.022689 dxy : 0.021171 f0 : 0.000501 f : 0.003225 f+1 : 0.000434 f-1 : 0.000407 f+2 : 0.000481 f-2 : 0.000257 f+3 : 0.000735 f-3 : 0.000410 8 C s : 3.255629 s : 3.255629 pz : 0.908617 p : 2.633666 px : 0.857679 py : 0.867370 dz2 : 0.004185 d : 0.054303 dxz : 0.007395 dyz : 0.004513 dx2y2 : 0.015791 dxy : 0.022419 9 C s : 3.226491 s : 3.226491 pz : 0.944861 p : 2.759891 px : 0.937474 py : 0.877556 dz2 : 0.003270 d : 0.035253 dxz : 0.004535 dyz : 0.003546 dx2y2 : 0.011547 dxy : 0.012355 10 C s : 3.224325 s : 3.224325 pz : 0.899876 p : 2.753269 px : 0.893260 py : 0.960133 dz2 : 0.003193 d : 0.036726 dxz : 0.002802 dyz : 0.005996 dx2y2 : 0.014145 dxy : 0.010590 11 C s : 3.318510 s : 3.318510 pz : 0.948294 p : 2.794266 px : 1.011453 py : 0.834519 dz2 : 0.003363 d : 0.034744 dxz : 0.005092 dyz : 0.003149 dx2y2 : 0.012725 dxy : 0.010416 12 C s : 2.963623 s : 2.963623 pz : 0.959034 p : 2.673678 px : 0.781795 py : 0.932849 dz2 : 0.003910 d : 0.058365 dxz : 0.007793 dyz : 0.008284 dx2y2 : 0.017023 dxy : 0.021355 13 C s : 2.957902 s : 2.957902 pz : 0.960002 p : 2.667833 px : 0.926721 py : 0.781109 dz2 : 0.003914 d : 0.058258 dxz : 0.008648 dyz : 0.007383 dx2y2 : 0.018463 dxy : 0.019849 14 C s : 3.323962 s : 3.323962 pz : 0.948608 p : 2.791285 px : 0.833467 py : 1.009210 dz2 : 0.003361 d : 0.034776 dxz : 0.002838 dyz : 0.005419 dx2y2 : 0.013518 dxy : 0.009640 15 C s : 3.222316 s : 3.222316 pz : 0.899368 p : 2.744188 px : 0.949897 py : 0.894923 dz2 : 0.003189 d : 0.036703 dxz : 0.005810 dyz : 0.002986 dx2y2 : 0.013309 dxy : 0.011409 16 C s : 3.226713 s : 3.226713 pz : 0.946252 p : 2.770199 px : 0.890692 py : 0.933255 dz2 : 0.003279 d : 0.035263 dxz : 0.003940 dyz : 0.004166 dx2y2 : 0.010559 dxy : 0.013320 17 C s : 3.258712 s : 3.258712 pz : 0.908236 p : 2.630377 px : 0.842508 py : 0.879632 dz2 : 0.004190 d : 0.054302 dxz : 0.003613 dyz : 0.008311 dx2y2 : 0.017073 dxy : 0.021115 18 H s : 0.858606 s : 0.858606 19 H s : 0.872787 s : 0.872787 20 H s : 0.827753 s : 0.827753 21 H s : 0.868264 s : 0.868264 22 H s : 0.874627 s : 0.874627 23 H s : 0.864003 s : 0.864003 24 H s : 0.864165 s : 0.864165 25 H s : 0.828521 s : 0.828521 26 C s : 3.259355 s : 3.259355 pz : 0.882080 p : 2.622435 px : 0.837947 py : 0.902408 dz2 : 0.013822 d : 0.054119 dxz : 0.022230 dyz : 0.004683 dx2y2 : 0.006076 dxy : 0.007308 27 C s : 3.227546 s : 3.227546 pz : 0.878685 p : 2.771894 px : 0.932887 py : 0.960323 dz2 : 0.009419 d : 0.035147 dxz : 0.012481 dyz : 0.003690 dx2y2 : 0.005060 dxy : 0.004496 28 C s : 3.224867 s : 3.224867 pz : 0.964765 p : 2.758108 px : 0.890873 py : 0.902470 dz2 : 0.010740 d : 0.036712 dxz : 0.010506 dyz : 0.006204 dx2y2 : 0.006261 dxy : 0.003002 29 C s : 3.348639 s : 3.348639 pz : 0.806755 p : 2.757571 px : 0.982007 py : 0.968809 dz2 : 0.010915 d : 0.034865 dxz : 0.010229 dyz : 0.003157 dx2y2 : 0.005402 dxy : 0.005162 30 C s : 2.943497 s : 2.943497 pz : 1.047622 p : 2.819458 px : 0.825674 py : 0.946162 dz2 : 0.016703 d : 0.060036 dxz : 0.020987 dyz : 0.008567 dx2y2 : 0.005981 dxy : 0.007799 31 C s : 2.809273 s : 2.809273 pz : 1.097354 p : 2.926688 px : 0.787218 py : 1.042116 dz2 : 0.009657 d : 0.048312 dxz : 0.012930 dyz : 0.004606 dx2y2 : 0.013905 dxy : 0.007213 32 H s : 0.862366 s : 0.862366 33 H s : 0.883835 s : 0.883835 34 H s : 0.828385 s : 0.828385 35 H s : 0.871744 s : 0.871744 36 H s : 0.812440 s : 0.812440 37 H s : 0.840310 s : 0.840310 38 C s : 3.109923 s : 3.109923 pz : 0.873873 p : 2.845451 px : 0.982546 py : 0.989033 dz2 : 0.014848 d : 0.047828 dxz : 0.008716 dyz : 0.007111 dx2y2 : 0.010512 dxy : 0.006641 39 C s : 2.992185 s : 2.992185 pz : 0.980704 p : 2.840083 px : 0.921158 py : 0.938220 dz2 : 0.012079 d : 0.056857 dxz : 0.011470 dyz : 0.014162 dx2y2 : 0.010427 dxy : 0.008719 40 H s : 0.771565 s : 0.771565 41 H s : 0.773042 s : 0.773042 42 N s : 3.402741 s : 3.402741 pz : 1.145533 p : 3.723543 px : 1.315530 py : 1.262480 dz2 : 0.005992 d : 0.028584 dxz : 0.006843 dyz : 0.008670 dx2y2 : 0.003338 dxy : 0.003740 43 C s : 3.148678 s : 3.148678 pz : 0.850881 p : 2.717849 px : 0.913569 py : 0.953400 dz2 : 0.017770 d : 0.051214 dxz : 0.011317 dyz : 0.011719 dx2y2 : 0.003770 dxy : 0.006638 44 C s : 3.221966 s : 3.221966 pz : 0.958452 p : 2.845777 px : 0.938083 py : 0.949242 dz2 : 0.010148 d : 0.034112 dxz : 0.006478 dyz : 0.007534 dx2y2 : 0.004696 dxy : 0.005256 45 C s : 3.178673 s : 3.178673 pz : 0.960244 p : 2.741904 px : 0.883836 py : 0.897824 dz2 : 0.008833 d : 0.036375 dxz : 0.008134 dyz : 0.009911 dx2y2 : 0.004176 dxy : 0.005321 46 C s : 3.244223 s : 3.244223 pz : 0.944174 p : 2.839788 px : 0.943725 py : 0.951890 dz2 : 0.007434 d : 0.033650 dxz : 0.008086 dyz : 0.009439 dx2y2 : 0.003530 dxy : 0.005160 47 H s : 0.835502 s : 0.835502 48 H s : 0.827991 s : 0.827991 49 H s : 0.837960 s : 0.837960 50 H s : 0.648089 s : 0.648089 51 H s : 0.809017 s : 0.809017 52 C s : 3.261256 s : 3.261256 pz : 0.879114 p : 2.616725 px : 0.900181 py : 0.837431 dz2 : 0.013773 d : 0.054106 dxz : 0.005530 dyz : 0.021420 dx2y2 : 0.006320 dxy : 0.007062 53 C s : 3.228078 s : 3.228078 pz : 0.879655 p : 2.775106 px : 0.962567 py : 0.932884 dz2 : 0.009413 d : 0.035161 dxz : 0.004056 dyz : 0.012102 dx2y2 : 0.004992 dxy : 0.004599 54 C s : 3.219006 s : 3.219006 pz : 0.963327 p : 2.754089 px : 0.899506 py : 0.891256 dz2 : 0.010760 d : 0.036731 dxz : 0.006452 dyz : 0.010255 dx2y2 : 0.005499 dxy : 0.003765 55 C s : 3.348477 s : 3.348477 pz : 0.806964 p : 2.761414 px : 0.973011 py : 0.981439 dz2 : 0.010862 d : 0.034824 dxz : 0.003631 dyz : 0.009797 dx2y2 : 0.005315 dxy : 0.005220 56 C s : 2.943535 s : 2.943535 pz : 1.037918 p : 2.812265 px : 0.945272 py : 0.829075 dz2 : 0.016533 d : 0.060013 dxz : 0.009821 dyz : 0.019987 dx2y2 : 0.006507 dxy : 0.007165 57 C s : 2.812314 s : 2.812314 pz : 1.087176 p : 2.925857 px : 1.065405 py : 0.773276 dz2 : 0.008767 d : 0.047918 dxz : 0.006470 dyz : 0.012005 dx2y2 : 0.014695 dxy : 0.005981 58 H s : 0.884901 s : 0.884901 59 H s : 0.872383 s : 0.872383 60 H s : 0.865657 s : 0.865657 61 H s : 0.828512 s : 0.828512 62 H s : 0.834790 s : 0.834790 63 H s : 0.807443 s : 0.807443 SPIN 0 Rus : 0.022946 s : 0.022946 pz : 0.003100 p : 0.011442 px : 0.003594 py : 0.004749 dz2 : 0.014114 d : 0.770341 dxz : 0.327719 dyz : 0.390373 dx2y2 : 0.025162 dxy : 0.012973 f0 : 0.000179 f : 0.002048 f+1 : 0.000610 f-1 : 0.000716 f+2 : 0.000113 f-2 : 0.000016 f+3 : 0.000210 f-3 : 0.000205 g0 : -0.000040 g : -0.000085 g+1 : 0.000010 g-1 : 0.000011 g+2 : -0.000068 g-2 : -0.000009 g+3 : 0.000003 g-3 : 0.000010 g+4 : 0.000008 g-4 : -0.000008 1 O s : 0.008962 s : 0.008962 pz : -0.002651 p : 0.241379 px : 0.112633 py : 0.131397 dz2 : -0.000064 d : 0.000654 dxz : 0.000272 dyz : 0.000343 dx2y2 : 0.000200 dxy : -0.000097 f0 : -0.000006 f : -0.000075 f+1 : 0.000002 f-1 : 0.000003 f+2 : 0.000005 f-2 : -0.000022 f+3 : -0.000023 f-3 : -0.000033 2 H s : -0.009213 s : -0.009213 pz : -0.000063 p : 0.001846 px : 0.000870 py : 0.001040 3 N s : -0.002808 s : -0.002808 pz : 0.000931 p : -0.006938 px : -0.008451 py : 0.000583 dz2 : 0.000037 d : 0.000918 dxz : 0.001040 dyz : 0.000027 dx2y2 : 0.000045 dxy : -0.000231 f0 : 0.000017 f : 0.000028 f+1 : 0.000001 f-1 : -0.000001 f+2 : 0.000012 f-2 : 0.000004 f+3 : -0.000001 f-3 : -0.000003 4 N s : -0.002835 s : -0.002835 pz : 0.000793 p : -0.007046 px : 0.000113 py : -0.007953 dz2 : 0.000038 d : 0.000788 dxz : 0.000122 dyz : 0.000825 dx2y2 : 0.000011 dxy : -0.000208 f0 : 0.000016 f : 0.000025 f+1 : -0.000001 f-1 : 0.000001 f+2 : 0.000006 f-2 : 0.000008 f+3 : -0.000004 f-3 : -0.000001 5 N s : -0.001972 s : -0.001972 pz : -0.001398 p : -0.008781 px : -0.006011 py : -0.001373 dz2 : -0.000017 d : 0.001296 dxz : 0.001402 dyz : 0.000124 dx2y2 : 0.000024 dxy : -0.000237 f0 : 0.000002 f : 0.000039 f+1 : -0.000003 f-1 : -0.000001 f+2 : 0.000035 f-2 : 0.000007 f+3 : 0.000002 f-3 : -0.000003 6 N s : -0.001476 s : -0.001476 pz : -0.000413 p : -0.007419 px : -0.001644 py : -0.005362 dz2 : -0.000016 d : 0.001011 dxz : 0.000254 dyz : 0.000992 dx2y2 : -0.000004 dxy : -0.000215 f0 : 0.000001 f : 0.000030 f+1 : -0.000001 f-1 : -0.000003 f+2 : 0.000018 f-2 : 0.000017 f+3 : -0.000002 f-3 : 0.000000 7 N s : -0.006122 s : -0.006122 pz : -0.015457 p : -0.016280 px : -0.000488 py : -0.000335 dz2 : -0.000056 d : 0.002202 dxz : 0.000851 dyz : 0.001065 dx2y2 : 0.000326 dxy : 0.000017 f0 : 0.000000 f : 0.000079 f+1 : 0.000031 f-1 : 0.000039 f+2 : 0.000005 f-2 : 0.000001 f+3 : 0.000001 f-3 : 0.000002 8 C s : 0.000060 s : 0.000060 pz : 0.001955 p : 0.002007 px : 0.000083 py : -0.000031 dz2 : -0.000009 d : -0.000079 dxz : -0.000033 dyz : 0.000017 dx2y2 : -0.000053 dxy : -0.000001 9 C s : -0.000214 s : -0.000214 pz : -0.000827 p : -0.001400 px : -0.000359 py : -0.000214 dz2 : 0.000001 d : 0.000042 dxz : 0.000024 dyz : 0.000017 dx2y2 : -0.000001 dxy : 0.000003 10 C s : 0.000789 s : 0.000789 pz : 0.004879 p : 0.005359 px : 0.000260 py : 0.000220 dz2 : -0.000012 d : -0.000024 dxz : -0.000004 dyz : -0.000006 dx2y2 : -0.000001 dxy : -0.000001 11 C s : -0.000623 s : -0.000623 pz : -0.001806 p : -0.002531 px : -0.000456 py : -0.000269 dz2 : 0.000003 d : 0.000053 dxz : 0.000051 dyz : 0.000003 dx2y2 : -0.000000 dxy : -0.000003 12 C s : 0.000452 s : 0.000452 pz : 0.004312 p : 0.004607 px : 0.000457 py : -0.000162 dz2 : -0.000014 d : -0.000025 dxz : -0.000008 dyz : 0.000035 dx2y2 : -0.000028 dxy : -0.000010 13 C s : 0.000119 s : 0.000119 pz : 0.002803 p : 0.002759 px : -0.000298 py : 0.000254 dz2 : -0.000010 d : -0.000003 dxz : 0.000037 dyz : 0.000010 dx2y2 : -0.000014 dxy : -0.000025 14 C s : -0.000417 s : -0.000417 pz : -0.001021 p : -0.001543 px : -0.000200 py : -0.000322 dz2 : 0.000001 d : 0.000026 dxz : -0.000001 dyz : 0.000031 dx2y2 : -0.000002 dxy : -0.000003 15 C s : 0.000454 s : 0.000454 pz : 0.002910 p : 0.003181 px : 0.000113 py : 0.000158 dz2 : -0.000008 d : -0.000010 dxz : 0.000002 dyz : -0.000003 dx2y2 : 0.000000 dxy : -0.000001 16 C s : 0.000027 s : 0.000027 pz : 0.000137 p : -0.000199 px : -0.000119 py : -0.000217 dz2 : -0.000002 d : 0.000014 dxz : 0.000011 dyz : 0.000003 dx2y2 : 0.000000 dxy : 0.000000 17 C s : -0.000252 s : -0.000252 pz : 0.000337 p : 0.000236 px : -0.000094 py : -0.000007 dz2 : -0.000005 d : -0.000062 dxz : 0.000017 dyz : -0.000021 dx2y2 : -0.000055 dxy : 0.000002 18 H s : -0.000311 s : -0.000311 19 H s : 0.000029 s : 0.000029 20 H s : -0.000394 s : -0.000394 21 H s : -0.000007 s : -0.000007 22 H s : -0.000023 s : -0.000023 23 H s : -0.000181 s : -0.000181 24 H s : -0.000066 s : -0.000066 25 H s : -0.000277 s : -0.000277 26 C s : -0.000705 s : -0.000705 pz : 0.001849 p : -0.001185 px : -0.000594 py : -0.002440 dz2 : -0.000036 d : -0.000038 dxz : -0.000009 dyz : 0.000010 dx2y2 : -0.000009 dxy : 0.000007 27 C s : 0.000220 s : 0.000220 pz : 0.000120 p : 0.001077 px : 0.000004 py : 0.000953 dz2 : -0.000001 d : -0.000013 dxz : 0.000036 dyz : -0.000014 dx2y2 : -0.000003 dxy : -0.000031 28 C s : -0.000494 s : -0.000494 pz : -0.000087 p : -0.003195 px : -0.000187 py : -0.002921 dz2 : -0.000000 d : 0.000015 dxz : 0.000001 dyz : 0.000006 dx2y2 : 0.000006 dxy : 0.000003 29 C s : 0.000293 s : 0.000293 pz : 0.000152 p : 0.001141 px : 0.000032 py : 0.000957 dz2 : -0.000002 d : -0.000053 dxz : -0.000001 dyz : -0.000007 dx2y2 : -0.000004 dxy : -0.000038 30 C s : -0.000712 s : -0.000712 pz : -0.000269 p : -0.002171 px : 0.000324 py : -0.002226 dz2 : -0.000023 d : -0.000036 dxz : -0.000021 dyz : 0.000011 dx2y2 : -0.000007 dxy : 0.000004 31 C s : 0.000489 s : 0.000489 pz : 0.000244 p : 0.003008 px : 0.002486 py : 0.000278 dz2 : 0.000027 d : 0.000013 dxz : -0.000015 dyz : 0.000015 dx2y2 : -0.000004 dxy : -0.000009 32 H s : 0.000198 s : 0.000198 33 H s : -0.000115 s : -0.000115 34 H s : -0.000312 s : -0.000312 35 H s : 0.000271 s : 0.000271 36 H s : -0.000456 s : -0.000456 37 H s : 0.000676 s : 0.000676 38 C s : -0.000256 s : -0.000256 pz : -0.000781 p : -0.000763 px : 0.000060 py : -0.000042 dz2 : -0.000064 d : -0.000067 dxz : -0.000005 dyz : -0.000004 dx2y2 : 0.000013 dxy : -0.000007 39 C s : -0.000145 s : -0.000145 pz : -0.000213 p : -0.000317 px : -0.000050 py : -0.000054 dz2 : -0.000001 d : -0.000003 dxz : -0.000001 dyz : -0.000001 dx2y2 : 0.000000 dxy : 0.000000 40 H s : 0.000018 s : 0.000018 41 H s : 0.000034 s : 0.000034 42 N s : 0.000003 s : 0.000003 pz : 0.000009 p : -0.000038 px : -0.000046 py : -0.000001 dz2 : -0.000001 d : -0.000003 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000000 43 C s : 0.000001 s : 0.000001 pz : -0.000001 p : -0.000012 px : -0.000009 py : -0.000003 dz2 : -0.000000 d : -0.000002 dxz : -0.000002 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 44 C s : -0.000011 s : -0.000011 pz : -0.000005 p : -0.000082 px : -0.000045 py : -0.000032 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 45 C s : 0.000003 s : 0.000003 pz : -0.000010 p : -0.000005 px : 0.000001 py : 0.000004 dz2 : -0.000000 d : -0.000001 dxz : 0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : 0.000000 46 C s : -0.000005 s : -0.000005 pz : 0.000005 p : -0.000061 px : -0.000022 py : -0.000043 dz2 : -0.000001 d : -0.000003 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000001 47 H s : -0.000007 s : -0.000007 48 H s : 0.000005 s : 0.000005 49 H s : -0.000003 s : -0.000003 50 H s : -0.000016 s : -0.000016 51 H s : -0.000003 s : -0.000003 52 C s : -0.000741 s : -0.000741 pz : 0.001704 p : -0.001291 px : -0.002338 py : -0.000657 dz2 : -0.000039 d : -0.000040 dxz : 0.000008 dyz : -0.000007 dx2y2 : -0.000009 dxy : 0.000007 53 C s : 0.000228 s : 0.000228 pz : 0.000117 p : 0.001124 px : 0.000912 py : 0.000096 dz2 : -0.000001 d : -0.000015 dxz : -0.000010 dyz : 0.000029 dx2y2 : -0.000009 dxy : -0.000025 54 C s : -0.000478 s : -0.000478 pz : -0.000090 p : -0.003080 px : -0.002662 py : -0.000327 dz2 : 0.000000 d : 0.000016 dxz : 0.000006 dyz : 0.000002 dx2y2 : 0.000005 dxy : 0.000003 55 C s : 0.000290 s : 0.000290 pz : 0.000155 p : 0.001159 px : 0.000889 py : 0.000114 dz2 : -0.000002 d : -0.000052 dxz : -0.000007 dyz : -0.000001 dx2y2 : -0.000010 dxy : -0.000030 56 C s : -0.000655 s : -0.000655 pz : -0.000291 p : -0.002118 px : -0.001981 py : 0.000153 dz2 : -0.000022 d : -0.000032 dxz : 0.000010 dyz : -0.000019 dx2y2 : -0.000004 dxy : 0.000003 57 C s : 0.000353 s : 0.000353 pz : 0.000237 p : 0.002680 px : 0.000066 py : 0.002378 dz2 : 0.000016 d : -0.000008 dxz : 0.000018 dyz : -0.000030 dx2y2 : 0.000001 dxy : -0.000013 58 H s : -0.000119 s : -0.000119 59 H s : 0.000225 s : 0.000225 60 H s : 0.000191 s : 0.000191 61 H s : -0.000336 s : -0.000336 62 H s : 0.000365 s : 0.000365 63 H s : -0.000399 s : -0.000399 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Ru: -0.241153 0.759138 1 O : -0.223223 0.238530 2 H : 0.169153 0.001573 3 N : -0.528734 -0.000216 4 N : -0.529879 -0.000829 5 N : -0.519825 -0.001917 6 N : -0.520653 -0.001888 7 N : -0.676394 -0.002658 8 C : 0.222538 0.001726 9 C : -0.075335 -0.000961 10 C : -0.053788 0.004867 11 C : -0.065574 -0.001836 12 C : 0.277465 0.003561 13 C : 0.276510 0.002151 14 C : -0.065131 -0.001115 15 C : -0.052671 0.002914 16 C : -0.077245 -0.000055 17 C : 0.222574 0.000210 18 H : 0.165244 -0.000159 19 H : 0.166412 -0.000015 20 H : 0.181861 -0.000238 21 H : 0.166959 -0.000020 22 H : 0.165795 -0.000041 23 H : 0.164025 -0.000095 24 H : 0.167772 -0.000048 25 H : 0.181221 -0.000184 26 C : 0.221077 -0.001217 27 C : -0.086674 0.000758 28 C : -0.056905 -0.002882 29 C : -0.080122 0.000696 30 C : 0.266068 -0.001524 31 C : 0.074257 0.003295 32 H : 0.162090 0.000094 33 H : 0.164820 -0.000050 34 H : 0.185109 -0.000136 35 H : 0.163451 0.000226 36 H : 0.183403 -0.000187 37 H : 0.171165 0.000567 38 C : 0.051712 -0.000085 39 C : 0.051958 -0.000495 40 H : 0.187134 -0.000097 41 H : 0.182301 -0.000073 42 N : 0.048712 -0.000062 43 C : 0.016307 -0.000020 44 C : -0.089007 -0.000078 45 C : -0.022184 -0.000016 46 C : -0.085680 -0.000080 47 H : 0.175872 -0.000010 48 H : 0.178774 0.000003 49 H : 0.175263 -0.000002 50 H : 0.307564 -0.000018 51 H : 0.183153 -0.000002 52 C : 0.220439 -0.001328 53 C : -0.087877 0.000798 54 C : -0.055548 -0.002774 55 C : -0.081272 0.000730 56 C : 0.267879 -0.001525 57 C : 0.075288 0.002883 58 H : 0.164566 -0.000055 59 H : 0.163116 0.000191 60 H : 0.161457 0.000091 61 H : 0.185242 -0.000143 62 H : 0.173297 0.000335 63 H : 0.185870 -0.000203 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Rus : 2.232746 s : 2.232746 pz : 2.290082 p : 6.918067 px : 2.314692 py : 2.313293 dz2 : 0.986710 d : 6.892640 dxz : 1.579508 dyz : 1.533735 dx2y2 : 0.971349 dxy : 1.821339 f0 : 0.049595 f : 0.192264 f+1 : 0.032195 f-1 : 0.031321 f+2 : 0.008910 f-2 : 0.000820 f+3 : 0.039422 f-3 : 0.030002 g0 : 0.001509 g : 0.005436 g+1 : 0.000711 g-1 : 0.000703 g+2 : 0.000613 g-2 : 0.000114 g+3 : 0.000177 g-3 : 0.000113 g+4 : 0.000882 g-4 : 0.000614 1 O s : 3.500895 s : 3.500895 pz : 1.514251 p : 4.670197 px : 1.572777 py : 1.583169 dz2 : 0.011514 d : 0.049257 dxz : 0.014461 dyz : 0.013391 dx2y2 : 0.000983 dxy : 0.008908 f0 : 0.000762 f : 0.002874 f+1 : 0.000528 f-1 : 0.000508 f+2 : 0.000025 f-2 : 0.000584 f+3 : 0.000180 f-3 : 0.000288 2 H s : 0.666467 s : 0.666467 pz : 0.042595 p : 0.164380 px : 0.062647 py : 0.059138 3 N s : 3.195862 s : 3.195862 pz : 1.310505 p : 4.009375 px : 1.419223 py : 1.279646 dz2 : 0.086438 d : 0.298536 dxz : 0.093090 dyz : 0.055977 dx2y2 : 0.025964 dxy : 0.037067 f0 : 0.006991 f : 0.024962 f+1 : 0.005281 f-1 : 0.002661 f+2 : 0.004418 f-2 : 0.003781 f+3 : 0.000862 f-3 : 0.000970 4 N s : 3.195310 s : 3.195310 pz : 1.310504 p : 4.010674 px : 1.290026 py : 1.410144 dz2 : 0.086354 d : 0.298960 dxz : 0.057350 dyz : 0.092291 dx2y2 : 0.027478 dxy : 0.035488 f0 : 0.007003 f : 0.024934 f+1 : 0.002757 f-1 : 0.005152 f+2 : 0.004352 f-2 : 0.003843 f+3 : 0.000961 f-3 : 0.000867 5 N s : 3.192071 s : 3.192071 pz : 1.278443 p : 4.001691 px : 1.418491 py : 1.304757 dz2 : 0.023303 d : 0.301291 dxz : 0.035337 dyz : 0.055020 dx2y2 : 0.087366 dxy : 0.100266 f0 : 0.001907 f : 0.024772 f+1 : 0.001344 f-1 : 0.003146 f+2 : 0.001552 f-2 : 0.003695 f+3 : 0.004773 f-3 : 0.008355 6 N s : 3.193060 s : 3.193060 pz : 1.278082 p : 4.002009 px : 1.309360 py : 1.414568 dz2 : 0.023277 d : 0.300880 dxz : 0.052885 dyz : 0.037839 dx2y2 : 0.092279 dxy : 0.094600 f0 : 0.001896 f : 0.024704 f+1 : 0.003024 f-1 : 0.001448 f+2 : 0.002090 f-2 : 0.003169 f+3 : 0.006745 f-3 : 0.006331 7 N s : 3.215873 s : 3.215873 pz : 1.483627 p : 4.118602 px : 1.319297 py : 1.315678 dz2 : 0.049665 d : 0.320568 dxz : 0.054897 dyz : 0.053415 dx2y2 : 0.086317 dxy : 0.076274 f0 : 0.002076 f : 0.021351 f+1 : 0.002441 f-1 : 0.002464 f+2 : 0.003657 f-2 : 0.002908 f+3 : 0.004469 f-3 : 0.003336 8 C s : 2.797791 s : 2.797791 pz : 0.872438 p : 2.856148 px : 1.014140 py : 0.969571 dz2 : 0.008499 d : 0.123522 dxz : 0.015461 dyz : 0.007845 dx2y2 : 0.044444 dxy : 0.047273 9 C s : 2.896066 s : 2.896066 pz : 0.938347 p : 3.090764 px : 1.066910 py : 1.085507 dz2 : 0.007227 d : 0.088505 dxz : 0.008951 dyz : 0.006172 dx2y2 : 0.032556 dxy : 0.033599 10 C s : 2.899997 s : 2.899997 pz : 0.893417 p : 3.062352 px : 1.086439 py : 1.082495 dz2 : 0.006988 d : 0.091439 dxz : 0.004076 dyz : 0.012553 dx2y2 : 0.037101 dxy : 0.030721 11 C s : 2.890925 s : 2.890925 pz : 0.946208 p : 3.087208 px : 1.051686 py : 1.089314 dz2 : 0.007221 d : 0.087442 dxz : 0.010497 dyz : 0.005086 dx2y2 : 0.034978 dxy : 0.029660 12 C s : 2.748147 s : 2.748147 pz : 0.906804 p : 2.833984 px : 1.013951 py : 0.913229 dz2 : 0.009150 d : 0.140404 dxz : 0.015530 dyz : 0.016277 dx2y2 : 0.043731 dxy : 0.055715 13 C s : 2.748416 s : 2.748416 pz : 0.907973 p : 2.834978 px : 0.909104 py : 1.017901 dz2 : 0.009130 d : 0.140095 dxz : 0.017238 dyz : 0.014477 dx2y2 : 0.043233 dxy : 0.056018 14 C s : 2.891075 s : 2.891075 pz : 0.946152 p : 3.086471 px : 1.086604 py : 1.053715 dz2 : 0.007227 d : 0.087585 dxz : 0.004321 dyz : 0.011317 dx2y2 : 0.036562 dxy : 0.028157 15 C s : 2.899874 s : 2.899874 pz : 0.893596 p : 3.061242 px : 1.082487 py : 1.085158 dz2 : 0.006998 d : 0.091555 dxz : 0.012086 dyz : 0.004575 dx2y2 : 0.035564 dxy : 0.032332 16 C s : 2.896238 s : 2.896238 pz : 0.939291 p : 3.092700 px : 1.085687 py : 1.067723 dz2 : 0.007217 d : 0.088307 dxz : 0.007285 dyz : 0.007875 dx2y2 : 0.030329 dxy : 0.035601 17 C s : 2.798058 s : 2.798058 pz : 0.872663 p : 2.855813 px : 0.988919 py : 0.994231 dz2 : 0.008513 d : 0.123555 dxz : 0.005784 dyz : 0.017562 dx2y2 : 0.049222 dxy : 0.042474 18 H s : 0.834756 s : 0.834756 19 H s : 0.833588 s : 0.833588 20 H s : 0.818139 s : 0.818139 21 H s : 0.833041 s : 0.833041 22 H s : 0.834205 s : 0.834205 23 H s : 0.835975 s : 0.835975 24 H s : 0.832228 s : 0.832228 25 H s : 0.818779 s : 0.818779 26 C s : 2.800279 s : 2.800279 pz : 0.978731 p : 2.855758 px : 1.006997 py : 0.870029 dz2 : 0.034296 d : 0.122886 dxz : 0.046199 dyz : 0.008143 dx2y2 : 0.018448 dxy : 0.015800 27 C s : 2.895233 s : 2.895233 pz : 1.083744 p : 3.102946 px : 1.065227 py : 0.953975 dz2 : 0.025172 d : 0.088495 dxz : 0.033947 dyz : 0.006677 dx2y2 : 0.013683 dxy : 0.009016 28 C s : 2.901130 s : 2.901130 pz : 1.084219 p : 3.064487 px : 1.081631 py : 0.898638 dz2 : 0.030981 d : 0.091288 dxz : 0.030340 dyz : 0.013149 dx2y2 : 0.012205 dxy : 0.004613 29 C s : 2.892189 s : 2.892189 pz : 1.084663 p : 3.099909 px : 1.049984 py : 0.965262 dz2 : 0.027286 d : 0.088024 dxz : 0.029138 dyz : 0.005273 dx2y2 : 0.015321 dxy : 0.011006 30 C s : 2.751863 s : 2.751863 pz : 0.926866 p : 2.839262 px : 1.016364 py : 0.896032 dz2 : 0.037984 d : 0.142808 dxz : 0.054903 dyz : 0.017117 dx2y2 : 0.016740 dxy : 0.016064 31 C s : 2.829317 s : 2.829317 pz : 1.061583 p : 2.987719 px : 0.855638 py : 1.070498 dz2 : 0.020499 d : 0.108706 dxz : 0.032055 dyz : 0.009687 dx2y2 : 0.031470 dxy : 0.014995 32 H s : 0.837910 s : 0.837910 33 H s : 0.835180 s : 0.835180 34 H s : 0.814891 s : 0.814891 35 H s : 0.836549 s : 0.836549 36 H s : 0.816597 s : 0.816597 37 H s : 0.828835 s : 0.828835 38 C s : 2.839327 s : 2.839327 pz : 0.954899 p : 3.000050 px : 1.007879 py : 1.037271 dz2 : 0.038116 d : 0.108911 dxz : 0.018530 dyz : 0.015271 dx2y2 : 0.024665 dxy : 0.012329 39 C s : 2.844138 s : 2.844138 pz : 1.030950 p : 2.964982 px : 0.947267 py : 0.986765 dz2 : 0.031877 d : 0.138923 dxz : 0.027031 dyz : 0.035345 dx2y2 : 0.021268 dxy : 0.023401 40 H s : 0.812866 s : 0.812866 41 H s : 0.817699 s : 0.817699 42 N s : 3.083181 s : 3.083181 pz : 1.223145 p : 3.801011 px : 1.304924 py : 1.272942 dz2 : 0.016837 d : 0.067096 dxz : 0.015972 dyz : 0.020407 dx2y2 : 0.006144 dxy : 0.007737 43 C s : 2.896896 s : 2.896896 pz : 0.960751 p : 2.966250 px : 0.971492 py : 1.034006 dz2 : 0.045982 d : 0.120547 dxz : 0.025681 dyz : 0.028995 dx2y2 : 0.006427 dxy : 0.013462 44 C s : 2.903126 s : 2.903126 pz : 1.092247 p : 3.098203 px : 0.987388 py : 1.018567 dz2 : 0.024675 d : 0.087679 dxz : 0.015762 dyz : 0.020865 dx2y2 : 0.010356 dxy : 0.016020 45 C s : 2.906509 s : 2.906509 pz : 1.079149 p : 3.025210 px : 0.947500 py : 0.998561 dz2 : 0.025633 d : 0.090465 dxz : 0.020442 dyz : 0.024563 dx2y2 : 0.007474 dxy : 0.012352 46 C s : 2.900853 s : 2.900853 pz : 1.075038 p : 3.097357 px : 1.001837 py : 1.020481 dz2 : 0.023512 d : 0.087470 dxz : 0.019888 dyz : 0.025639 dx2y2 : 0.006580 dxy : 0.011851 47 H s : 0.824128 s : 0.824128 48 H s : 0.821226 s : 0.821226 49 H s : 0.824737 s : 0.824737 50 H s : 0.692436 s : 0.692436 51 H s : 0.816847 s : 0.816847 52 C s : 2.800353 s : 2.800353 pz : 0.978331 p : 2.856273 px : 0.878461 py : 0.999481 dz2 : 0.034185 d : 0.122936 dxz : 0.010102 dyz : 0.044418 dx2y2 : 0.017942 dxy : 0.016289 53 C s : 2.895098 s : 2.895098 pz : 1.083307 p : 3.104287 px : 0.961102 py : 1.059878 dz2 : 0.025116 d : 0.088493 dxz : 0.008017 dyz : 0.032559 dx2y2 : 0.012826 dxy : 0.009976 54 C s : 2.900852 s : 2.900852 pz : 1.083869 p : 3.063287 px : 0.907745 py : 1.071672 dz2 : 0.030963 d : 0.091410 dxz : 0.014107 dyz : 0.029411 dx2y2 : 0.010531 dxy : 0.006397 55 C s : 2.892005 s : 2.892005 pz : 1.084266 p : 3.101329 px : 0.971589 py : 1.045474 dz2 : 0.027196 d : 0.087937 dxz : 0.006654 dyz : 0.027833 dx2y2 : 0.014371 dxy : 0.011882 56 C s : 2.752407 s : 2.752407 pz : 0.928113 p : 2.837024 px : 0.900584 py : 1.008328 dz2 : 0.037865 d : 0.142690 dxz : 0.020268 dyz : 0.052015 dx2y2 : 0.016765 dxy : 0.015777 57 C s : 2.829353 s : 2.829353 pz : 1.055597 p : 2.987348 px : 1.097441 py : 0.834310 dz2 : 0.018406 d : 0.108011 dxz : 0.014706 dyz : 0.029720 dx2y2 : 0.031731 dxy : 0.013448 58 H s : 0.835434 s : 0.835434 59 H s : 0.836884 s : 0.836884 60 H s : 0.838543 s : 0.838543 61 H s : 0.814758 s : 0.814758 62 H s : 0.826703 s : 0.826703 63 H s : 0.814130 s : 0.814130 SPIN 0 Rus : 0.003158 s : 0.003158 pz : 0.000833 p : 0.004753 px : 0.001750 py : 0.002171 dz2 : 0.012600 d : 0.747873 dxz : 0.321002 dyz : 0.381629 dx2y2 : 0.019068 dxy : 0.013573 f0 : 0.000086 f : 0.003395 f+1 : 0.001328 f-1 : 0.001594 f+2 : 0.000070 f-2 : 0.000013 f+3 : 0.000165 f-3 : 0.000139 g0 : -0.000056 g : -0.000041 g+1 : 0.000030 g-1 : 0.000036 g+2 : -0.000070 g-2 : 0.000008 g+3 : 0.000014 g-3 : 0.000007 g+4 : 0.000000 g-4 : -0.000010 1 O s : 0.003894 s : 0.003894 pz : -0.000637 p : 0.230654 px : 0.106574 py : 0.124716 dz2 : 0.000053 d : 0.003831 dxz : 0.001728 dyz : 0.002110 dx2y2 : 0.000063 dxy : -0.000122 f0 : -0.000002 f : 0.000151 f+1 : 0.000099 f-1 : 0.000117 f+2 : 0.000000 f-2 : -0.000020 f+3 : -0.000016 f-3 : -0.000027 2 H s : -0.005690 s : -0.005690 pz : -0.000110 p : 0.007262 px : 0.003432 py : 0.003940 3 N s : -0.000745 s : -0.000745 pz : -0.000005 p : -0.002776 px : -0.003589 py : 0.000817 dz2 : 0.000240 d : 0.003189 dxz : 0.003183 dyz : 0.000059 dx2y2 : 0.000296 dxy : -0.000588 f0 : 0.000079 f : 0.000116 f+1 : -0.000006 f-1 : -0.000021 f+2 : 0.000040 f-2 : 0.000009 f+3 : 0.000007 f-3 : 0.000007 4 N s : -0.000784 s : -0.000784 pz : 0.000001 p : -0.002953 px : 0.000745 py : -0.003700 dz2 : 0.000228 d : 0.002805 dxz : 0.000345 dyz : 0.002553 dx2y2 : 0.000084 dxy : -0.000406 f0 : 0.000071 f : 0.000104 f+1 : -0.000020 f-1 : -0.000006 f+2 : 0.000021 f-2 : 0.000026 f+3 : 0.000007 f-3 : 0.000006 5 N s : -0.000691 s : -0.000691 pz : -0.001107 p : -0.005179 px : -0.003774 py : -0.000298 dz2 : -0.000068 d : 0.003779 dxz : 0.003488 dyz : 0.000361 dx2y2 : 0.000288 dxy : -0.000291 f0 : 0.000017 f : 0.000174 f+1 : 0.000001 f-1 : -0.000001 f+2 : 0.000134 f-2 : 0.000029 f+3 : -0.000005 f-3 : -0.000001 6 N s : -0.000675 s : -0.000675 pz : -0.000247 p : -0.004323 px : -0.000433 py : -0.003644 dz2 : -0.000056 d : 0.002975 dxz : 0.000695 dyz : 0.002394 dx2y2 : 0.000118 dxy : -0.000178 f0 : 0.000014 f : 0.000136 f+1 : -0.000000 f-1 : 0.000002 f+2 : 0.000068 f-2 : 0.000063 f+3 : -0.000004 f-3 : -0.000006 7 N s : -0.001736 s : -0.001736 pz : -0.007748 p : -0.007759 px : -0.000238 py : 0.000227 dz2 : 0.000268 d : 0.006526 dxz : 0.002162 dyz : 0.002695 dx2y2 : 0.001321 dxy : 0.000081 f0 : 0.000002 f : 0.000310 f+1 : 0.000127 f-1 : 0.000163 f+2 : 0.000012 f-2 : 0.000001 f+3 : 0.000002 f-3 : 0.000004 8 C s : 0.000014 s : 0.000014 pz : 0.001928 p : 0.001930 px : -0.000084 py : 0.000085 dz2 : -0.000012 d : -0.000218 dxz : -0.000059 dyz : -0.000006 dx2y2 : -0.000121 dxy : -0.000020 9 C s : -0.000094 s : -0.000094 pz : -0.000666 p : -0.000974 px : -0.000226 py : -0.000082 dz2 : 0.000001 d : 0.000106 dxz : 0.000065 dyz : 0.000029 dx2y2 : 0.000005 dxy : 0.000006 10 C s : 0.000167 s : 0.000167 pz : 0.004520 p : 0.004762 px : 0.000128 py : 0.000114 dz2 : -0.000014 d : -0.000063 dxz : -0.000012 dyz : -0.000021 dx2y2 : -0.000007 dxy : -0.000009 11 C s : -0.000125 s : -0.000125 pz : -0.001508 p : -0.001847 px : -0.000262 py : -0.000076 dz2 : 0.000004 d : 0.000136 dxz : 0.000112 dyz : 0.000016 dx2y2 : 0.000008 dxy : -0.000004 12 C s : 0.000039 s : 0.000039 pz : 0.003679 p : 0.003654 px : 0.000035 py : -0.000060 dz2 : -0.000020 d : -0.000132 dxz : -0.000017 dyz : 0.000016 dx2y2 : -0.000063 dxy : -0.000047 13 C s : -0.000014 s : -0.000014 pz : 0.002397 p : 0.002240 px : -0.000160 py : 0.000002 dz2 : -0.000015 d : -0.000074 dxz : 0.000028 dyz : 0.000019 dx2y2 : -0.000028 dxy : -0.000078 14 C s : -0.000089 s : -0.000089 pz : -0.000828 p : -0.001093 px : -0.000048 py : -0.000218 dz2 : 0.000003 d : 0.000067 dxz : 0.000003 dyz : 0.000068 dx2y2 : -0.000002 dxy : -0.000005 15 C s : 0.000097 s : 0.000097 pz : 0.002704 p : 0.002845 px : 0.000058 py : 0.000082 dz2 : -0.000009 d : -0.000028 dxz : -0.000003 dyz : -0.000006 dx2y2 : -0.000003 dxy : -0.000006 16 C s : -0.000048 s : -0.000048 pz : 0.000169 p : -0.000043 px : -0.000057 py : -0.000156 dz2 : -0.000002 d : 0.000037 dxz : 0.000015 dyz : 0.000019 dx2y2 : 0.000004 dxy : 0.000000 17 C s : -0.000045 s : -0.000045 pz : 0.000507 p : 0.000429 px : 0.000063 py : -0.000142 dz2 : -0.000008 d : -0.000174 dxz : 0.000006 dyz : -0.000037 dx2y2 : -0.000131 dxy : -0.000003 18 H s : -0.000159 s : -0.000159 19 H s : -0.000015 s : -0.000015 20 H s : -0.000238 s : -0.000238 21 H s : -0.000020 s : -0.000020 22 H s : -0.000041 s : -0.000041 23 H s : -0.000095 s : -0.000095 24 H s : -0.000048 s : -0.000048 25 H s : -0.000184 s : -0.000184 26 C s : -0.000198 s : -0.000198 pz : 0.001436 p : -0.000900 px : -0.000195 py : -0.002142 dz2 : -0.000082 d : -0.000119 dxz : -0.000034 dyz : 0.000014 dx2y2 : -0.000037 dxy : 0.000019 27 C s : -0.000004 s : -0.000004 pz : 0.000042 p : 0.000785 px : -0.000057 py : 0.000800 dz2 : -0.000003 d : -0.000023 dxz : 0.000087 dyz : -0.000035 dx2y2 : -0.000005 dxy : -0.000068 28 C s : -0.000099 s : -0.000099 pz : 0.000005 p : -0.002816 px : -0.000112 py : -0.002709 dz2 : -0.000000 d : 0.000033 dxz : 0.000004 dyz : 0.000015 dx2y2 : 0.000009 dxy : 0.000005 29 C s : 0.000009 s : 0.000009 pz : 0.000078 p : 0.000821 px : -0.000065 py : 0.000809 dz2 : -0.000008 d : -0.000134 dxz : -0.000012 dyz : -0.000018 dx2y2 : -0.000010 dxy : -0.000086 30 C s : 0.000343 s : 0.000343 pz : -0.000152 p : -0.001768 px : 0.000313 py : -0.001929 dz2 : -0.000033 d : -0.000099 dxz : -0.000074 dyz : 0.000021 dx2y2 : -0.000027 dxy : 0.000013 31 C s : 0.000601 s : 0.000601 pz : 0.000371 p : 0.002740 px : 0.002176 py : 0.000193 dz2 : 0.000012 d : -0.000046 dxz : -0.000017 dyz : 0.000029 dx2y2 : -0.000030 dxy : -0.000040 32 H s : 0.000094 s : 0.000094 33 H s : -0.000050 s : -0.000050 34 H s : -0.000136 s : -0.000136 35 H s : 0.000226 s : 0.000226 36 H s : -0.000187 s : -0.000187 37 H s : 0.000567 s : 0.000567 38 C s : -0.000043 s : -0.000043 pz : 0.000016 p : 0.000133 px : 0.000064 py : 0.000054 dz2 : -0.000169 d : -0.000176 dxz : -0.000018 dyz : -0.000014 dx2y2 : 0.000039 dxy : -0.000014 39 C s : -0.000128 s : -0.000128 pz : -0.000255 p : -0.000358 px : -0.000050 py : -0.000052 dz2 : -0.000004 d : -0.000009 dxz : -0.000003 dyz : -0.000002 dx2y2 : 0.000000 dxy : -0.000001 40 H s : -0.000097 s : -0.000097 41 H s : -0.000073 s : -0.000073 42 N s : -0.000003 s : -0.000003 pz : 0.000001 p : -0.000051 px : -0.000049 py : -0.000003 dz2 : -0.000003 d : -0.000009 dxz : -0.000002 dyz : -0.000002 dx2y2 : -0.000001 dxy : -0.000001 43 C s : -0.000002 s : -0.000002 pz : -0.000002 p : -0.000013 px : -0.000007 py : -0.000004 dz2 : -0.000000 d : -0.000005 dxz : -0.000004 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 44 C s : -0.000003 s : -0.000003 pz : -0.000004 p : -0.000075 px : -0.000043 py : -0.000028 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 45 C s : -0.000002 s : -0.000002 pz : -0.000010 p : -0.000010 px : 0.000001 py : -0.000001 dz2 : -0.000000 d : -0.000004 dxz : 0.000000 dyz : -0.000003 dx2y2 : -0.000001 dxy : -0.000000 46 C s : -0.000003 s : -0.000003 pz : 0.000003 p : -0.000066 px : -0.000027 py : -0.000043 dz2 : -0.000004 d : -0.000011 dxz : -0.000000 dyz : -0.000004 dx2y2 : -0.000000 dxy : -0.000002 47 H s : -0.000010 s : -0.000010 48 H s : 0.000003 s : 0.000003 49 H s : -0.000002 s : -0.000002 50 H s : -0.000018 s : -0.000018 51 H s : -0.000002 s : -0.000002 52 C s : -0.000198 s : -0.000198 pz : 0.001307 p : -0.001011 px : -0.002040 py : -0.000278 dz2 : -0.000084 d : -0.000119 dxz : 0.000013 dyz : -0.000030 dx2y2 : -0.000033 dxy : 0.000016 53 C s : -0.000005 s : -0.000005 pz : 0.000040 p : 0.000832 px : 0.000768 py : 0.000024 dz2 : -0.000003 d : -0.000029 dxz : -0.000026 dyz : 0.000070 dx2y2 : -0.000018 dxy : -0.000052 54 C s : -0.000095 s : -0.000095 pz : -0.000001 p : -0.002713 px : -0.002468 py : -0.000244 dz2 : 0.000000 d : 0.000034 dxz : 0.000015 dyz : 0.000006 dx2y2 : 0.000008 dxy : 0.000005 55 C s : 0.000011 s : 0.000011 pz : 0.000081 p : 0.000850 px : 0.000766 py : 0.000003 dz2 : -0.000007 d : -0.000131 dxz : -0.000019 dyz : -0.000012 dx2y2 : -0.000023 dxy : -0.000069 56 C s : 0.000308 s : 0.000308 pz : -0.000170 p : -0.001739 px : -0.001698 py : 0.000129 dz2 : -0.000032 d : -0.000095 dxz : 0.000017 dyz : -0.000069 dx2y2 : -0.000019 dxy : 0.000008 57 C s : 0.000495 s : 0.000495 pz : 0.000375 p : 0.002475 px : 0.000126 py : 0.001975 dz2 : 0.000001 d : -0.000087 dxz : 0.000036 dyz : -0.000058 dx2y2 : -0.000038 dxy : -0.000028 58 H s : -0.000055 s : -0.000055 59 H s : 0.000191 s : 0.000191 60 H s : 0.000091 s : 0.000091 61 H s : -0.000143 s : -0.000143 62 H s : 0.000335 s : 0.000335 63 H s : -0.000203 s : -0.000203 ***************************** * 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 Ru 15.9347 16.0000 0.0653 5.6017 5.0703 0.5314 1 O 8.5335 8.0000 -0.5335 2.1506 2.0904 0.0602 2 H 0.6500 1.0000 0.3500 0.8895 0.8894 0.0001 3 N 7.3161 7.0000 -0.3161 3.3578 3.3577 0.0002 4 N 7.3271 7.0000 -0.3271 3.3528 3.3527 0.0001 5 N 7.3020 7.0000 -0.3020 3.3557 3.3556 0.0001 6 N 7.3084 7.0000 -0.3084 3.3558 3.3557 0.0001 7 N 7.8312 7.0000 -0.8312 3.6185 3.6181 0.0004 8 C 5.9436 6.0000 0.0564 3.8259 3.8259 0.0000 9 C 6.0216 6.0000 -0.0216 3.6939 3.6939 0.0000 10 C 6.0143 6.0000 -0.0143 3.7207 3.7207 0.0000 11 C 6.1475 6.0000 -0.1475 3.7869 3.7869 0.0000 12 C 5.6957 6.0000 0.3043 3.7435 3.7435 0.0000 13 C 5.6840 6.0000 0.3160 3.7289 3.7289 0.0000 14 C 6.1500 6.0000 -0.1500 3.7805 3.7805 0.0000 15 C 6.0032 6.0000 -0.0032 3.7195 3.7195 0.0000 16 C 6.0322 6.0000 -0.0322 3.6974 3.6974 0.0000 17 C 5.9434 6.0000 0.0566 3.8307 3.8307 0.0000 18 H 0.8586 1.0000 0.1414 0.9469 0.9469 0.0000 19 H 0.8728 1.0000 0.1272 0.9572 0.9572 0.0000 20 H 0.8278 1.0000 0.1722 0.9180 0.9180 0.0000 21 H 0.8683 1.0000 0.1317 0.9528 0.9528 0.0000 22 H 0.8746 1.0000 0.1254 0.9579 0.9579 0.0000 23 H 0.8640 1.0000 0.1360 0.9487 0.9487 0.0000 24 H 0.8642 1.0000 0.1358 0.9513 0.9513 0.0000 25 H 0.8285 1.0000 0.1715 0.9177 0.9177 0.0000 26 C 5.9359 6.0000 0.0641 3.8160 3.8160 0.0000 27 C 6.0346 6.0000 -0.0346 3.6764 3.6764 0.0000 28 C 6.0197 6.0000 -0.0197 3.7039 3.7039 0.0000 29 C 6.1411 6.0000 -0.1411 3.7754 3.7754 0.0000 30 C 5.8230 6.0000 0.1770 4.0482 4.0482 0.0000 31 C 5.7843 6.0000 0.2157 3.7342 3.7342 0.0000 32 H 0.8624 1.0000 0.1376 0.9465 0.9465 0.0000 33 H 0.8838 1.0000 0.1162 0.9639 0.9639 0.0000 34 H 0.8284 1.0000 0.1716 0.9337 0.9337 0.0000 35 H 0.8717 1.0000 0.1283 0.9528 0.9528 0.0000 36 H 0.8124 1.0000 0.1876 0.9488 0.9488 0.0000 37 H 0.8403 1.0000 0.1597 0.9615 0.9615 0.0000 38 C 6.0032 6.0000 -0.0032 3.8527 3.8527 0.0000 39 C 5.8891 6.0000 0.1109 4.0067 4.0067 0.0000 40 H 0.7716 1.0000 0.2284 0.9077 0.9077 0.0000 41 H 0.7730 1.0000 0.2270 0.9153 0.9153 0.0000 42 N 7.1549 7.0000 -0.1549 3.5451 3.5451 0.0000 43 C 5.9177 6.0000 0.0823 3.8555 3.8555 0.0000 44 C 6.1019 6.0000 -0.1019 3.8827 3.8827 0.0000 45 C 5.9570 6.0000 0.0430 3.8416 3.8416 0.0000 46 C 6.1177 6.0000 -0.1177 3.8891 3.8891 0.0000 47 H 0.8355 1.0000 0.1645 0.9551 0.9551 0.0000 48 H 0.8280 1.0000 0.1720 0.9434 0.9434 0.0000 49 H 0.8380 1.0000 0.1620 0.9441 0.9441 0.0000 50 H 0.6481 1.0000 0.3519 0.8576 0.8576 0.0000 51 H 0.8090 1.0000 0.1910 0.9437 0.9437 0.0000 52 C 5.9321 6.0000 0.0679 3.8108 3.8108 0.0000 53 C 6.0383 6.0000 -0.0383 3.6776 3.6776 0.0000 54 C 6.0098 6.0000 -0.0098 3.7068 3.7068 0.0000 55 C 6.1447 6.0000 -0.1447 3.7806 3.7806 0.0000 56 C 5.8158 6.0000 0.1842 4.0342 4.0342 0.0000 57 C 5.7861 6.0000 0.2139 3.7237 3.7237 0.0000 58 H 0.8849 1.0000 0.1151 0.9635 0.9635 0.0000 59 H 0.8724 1.0000 0.1276 0.9528 0.9528 0.0000 60 H 0.8657 1.0000 0.1343 0.9469 0.9469 0.0000 61 H 0.8285 1.0000 0.1715 0.9337 0.9337 0.0000 62 H 0.8348 1.0000 0.1652 0.9580 0.9580 0.0000 63 H 0.8074 1.0000 0.1926 0.9501 0.9501 0.0000 Mayer bond orders larger than 0.1 B( 0-Ru, 1-O ) : 1.2131 B( 0-Ru, 3-N ) : 0.6307 B( 0-Ru, 4-N ) : 0.6241 B( 0-Ru, 5-N ) : 0.6978 B( 0-Ru, 6-N ) : 0.6886 B( 0-Ru, 7-N ) : 0.4811 B( 1-O , 2-H ) : 0.8601 B( 3-N , 26-C ) : 1.3922 B( 3-N , 30-C ) : 1.3006 B( 4-N , 52-C ) : 1.3874 B( 4-N , 56-C ) : 1.3018 B( 5-N , 8-C ) : 1.3731 B( 5-N , 12-C ) : 1.2444 B( 6-N , 13-C ) : 1.2434 B( 6-N , 17-C ) : 1.3761 B( 7-N , 31-C ) : 0.9412 B( 7-N , 38-C ) : 1.0073 B( 7-N , 57-C ) : 0.9455 B( 8-C , 9-C ) : 1.3307 B( 8-C , 20-H ) : 0.9231 B( 9-C , 10-C ) : 1.3109 B( 9-C , 21-H ) : 0.9621 B( 10-C , 11-C ) : 1.3357 B( 10-C , 18-H ) : 0.9611 B( 11-C , 12-C ) : 1.3773 B( 11-C , 19-H ) : 0.9463 B( 12-C , 13-C ) : 0.9760 B( 13-C , 14-C ) : 1.3726 B( 14-C , 15-C ) : 1.3294 B( 14-C , 22-H ) : 0.9482 B( 15-C , 16-C ) : 1.3149 B( 15-C , 23-H ) : 0.9631 B( 16-C , 17-C ) : 1.3298 B( 16-C , 24-H ) : 0.9599 B( 17-C , 25-H ) : 0.9248 B( 26-C , 27-C ) : 1.3147 B( 26-C , 34-H ) : 0.9222 B( 27-C , 28-C ) : 1.3258 B( 27-C , 35-H ) : 0.9644 B( 28-C , 29-C ) : 1.3146 B( 28-C , 32-H ) : 0.9637 B( 29-C , 30-C ) : 1.3740 B( 29-C , 33-H ) : 0.9665 B( 30-C , 31-C ) : 1.0933 B( 31-C , 36-H ) : 0.8293 B( 31-C , 37-H ) : 0.8373 B( 38-C , 39-C ) : 1.0575 B( 38-C , 40-H ) : 0.8415 B( 38-C , 41-H ) : 0.8506 B( 39-C , 42-N ) : 1.3032 B( 39-C , 46-C ) : 1.4423 B( 42-N , 43-C ) : 1.3372 B( 42-N , 50-H ) : 0.7966 B( 43-C , 44-C ) : 1.4208 B( 43-C , 51-H ) : 0.9304 B( 44-C , 45-C ) : 1.3936 B( 44-C , 48-H ) : 0.9425 B( 45-C , 46-C ) : 1.3711 B( 45-C , 49-H ) : 0.9454 B( 46-C , 47-H ) : 0.9318 B( 52-C , 53-C ) : 1.3163 B( 52-C , 61-H ) : 0.9222 B( 53-C , 54-C ) : 1.3259 B( 53-C , 59-H ) : 0.9641 B( 54-C , 55-C ) : 1.3208 B( 54-C , 60-H ) : 0.9622 B( 55-C , 56-C ) : 1.3712 B( 55-C , 58-H ) : 0.9645 B( 56-C , 57-C ) : 1.0853 B( 57-C , 62-H ) : 0.8375 B( 57-C , 63-H ) : 0.8263 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 4 min 39 sec Total time .... 279.451 sec Sum of individual times .... 276.040 sec ( 98.8%) Fock matrix formation .... 242.980 sec ( 86.9%) Split-RI-J .... 28.248 sec ( 11.6% of F) Chain of spheres X .... 175.925 sec ( 72.4% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 15.290 sec ( 6.3% of F) Basis function eval. .... 1.627 sec ( 10.6% of XC) Density eval. .... 3.509 sec ( 22.9% of XC) XC-Functional eval. .... 0.180 sec ( 1.2% of XC) XC-Potential eval. .... 3.837 sec ( 25.1% of XC) Diagonalization .... 5.255 sec ( 1.9%) Density matrix formation .... 0.293 sec ( 0.1%) Population analysis .... 0.353 sec ( 0.1%) Initial guess .... 20.077 sec ( 7.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 3.100 sec ( 1.1%) Grid generation .... 3.984 sec ( 1.4%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1578.360883292919 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 013_Freq_OH.gbw Electron density file ... 013_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.010452, -0.028734 -2.079357) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.84309 -1.20944 76.77228 Nuclear contribution : 0.53516 -0.26597 -83.97979 ----------------------------------------- Total Dipole Moment : -0.30793 -1.47540 -7.20751 ----------------------------------------- Magnitude (a.u.) : 7.36341 Magnitude (Debye) : 18.71630 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.003878 0.003725 0.003140 Rotational constants in MHz : 116.251081 111.660684 94.122408 Dipole components along the rotational axes: x,y,z [a.u.] : -7.151193 1.574172 -0.776020 x,y,z [Debye]: -18.176888 4.001228 -1.972487 ************************************************************ * 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 ... 64 Basis set dimensions ... 708 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.4 sec) done ( 1.6 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 423.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.4 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 3): done ( 0.5 sec) IBatch 2 (of 3): done ( 23.6 sec) IBatch 3 (of 3): done ( 23.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 8.8 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 2.9 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 1.8 sec) Calculating energy weighted overlap derivatives ... done ( 0.4 sec) F(y): ECP integral derivatives ... done ( 66.5 sec) Two electron integral derivatives (RI) ... done ( 210.4 sec) Exchange-correlation integral derivatives ... done ( 239.3 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 3.5 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 427.5 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 28.6 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.2 sec) Transforming and finalizing RHSs ... done ( 24.6 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.028606910576 CP-SCF ITERATION 2: 0.006172220000 CP-SCF ITERATION 3: 0.004507965435 CP-SCF ITERATION 4: 0.001241582679 CP-SCF ITERATION 5: 0.000177441282 CP-SCF ITERATION 6: 0.000065903386 CP-SCF ITERATION 7: 0.000010777427 CP-SCF ITERATION 8: 0.000002728319 CP-SCF ITERATION 9: 0.000000481388 CP-SCF ITERATION 10: 0.000000107435 CP-SCF ITERATION 11: 0.000000040358 CP-SCF ITERATION 12: 0.000000012566 CP-SCF ITERATION 13: 0.000000009946 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.017017190472 CP-SCF ITERATION 2: 0.001594943795 CP-SCF ITERATION 3: 0.000296659176 CP-SCF ITERATION 4: 0.000053663479 CP-SCF ITERATION 5: 0.000029503301 CP-SCF ITERATION 6: 0.000012344281 CP-SCF ITERATION 7: 0.000005254665 CP-SCF ITERATION 8: 0.000000883728 CP-SCF ITERATION 9: 0.000000089568 CP-SCF ITERATION 10: 0.000000012965 CP-SCF ITERATION 11: 0.000000009927 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.009943635532 CP-SCF ITERATION 2: 0.001541893638 CP-SCF ITERATION 3: 0.000287123717 CP-SCF ITERATION 4: 0.000045103597 CP-SCF ITERATION 5: 0.000029256725 CP-SCF ITERATION 6: 0.000012363574 CP-SCF ITERATION 7: 0.000003886653 CP-SCF ITERATION 8: 0.000000844655 CP-SCF ITERATION 9: 0.000000069715 CP-SCF ITERATION 10: 0.000000012373 CP-SCF ITERATION 11: 0.000000009784 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.016449235622 CP-SCF ITERATION 2: 0.001533630534 CP-SCF ITERATION 3: 0.000243205326 CP-SCF ITERATION 4: 0.000052140135 CP-SCF ITERATION 5: 0.000019605248 CP-SCF ITERATION 6: 0.000008280204 CP-SCF ITERATION 7: 0.000005036898 CP-SCF ITERATION 8: 0.000000882626 CP-SCF ITERATION 9: 0.000000090246 CP-SCF ITERATION 10: 0.000000009990 ... done ( 4966.5 sec) Forming perturbed density Hessian contributions ... done ( 7.5 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 ( 6.6 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.4 sec) 2nd integral derivative contribs (RI) ... done ( 753.1 sec) Exchange-correlation Hessian ... done ( 84.6 sec) ECP integral 2nd derivatives ... done ( 289.3 sec) Dipol derivatives ... done ( 25.4 sec) Total SCF Hessian time: 0 days 2 hours 9 min 39 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2838.3 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: -63.95 cm**-1 ***imaginary mode*** 7: -33.64 cm**-1 ***imaginary mode*** 8: 2.78 cm**-1 9: 11.36 cm**-1 10: 35.56 cm**-1 11: 39.29 cm**-1 12: 40.40 cm**-1 13: 51.76 cm**-1 14: 70.90 cm**-1 15: 94.61 cm**-1 16: 113.78 cm**-1 17: 117.87 cm**-1 18: 120.79 cm**-1 19: 155.65 cm**-1 20: 163.11 cm**-1 21: 168.18 cm**-1 22: 177.98 cm**-1 23: 206.51 cm**-1 24: 210.40 cm**-1 25: 222.60 cm**-1 26: 230.77 cm**-1 27: 242.63 cm**-1 28: 244.29 cm**-1 29: 260.41 cm**-1 30: 262.04 cm**-1 31: 285.68 cm**-1 32: 300.27 cm**-1 33: 324.46 cm**-1 34: 342.71 cm**-1 35: 369.46 cm**-1 36: 377.59 cm**-1 37: 386.01 cm**-1 38: 389.90 cm**-1 39: 433.28 cm**-1 40: 434.12 cm**-1 41: 436.43 cm**-1 42: 454.46 cm**-1 43: 456.20 cm**-1 44: 465.97 cm**-1 45: 479.63 cm**-1 46: 483.98 cm**-1 47: 496.41 cm**-1 48: 500.89 cm**-1 49: 517.52 cm**-1 50: 524.11 cm**-1 51: 565.12 cm**-1 52: 607.30 cm**-1 53: 628.80 cm**-1 54: 635.48 cm**-1 55: 643.21 cm**-1 56: 652.06 cm**-1 57: 653.05 cm**-1 58: 658.10 cm**-1 59: 659.19 cm**-1 60: 671.51 cm**-1 61: 674.99 cm**-1 62: 722.19 cm**-1 63: 750.67 cm**-1 64: 756.88 cm**-1 65: 758.17 cm**-1 66: 758.45 cm**-1 67: 770.52 cm**-1 68: 772.79 cm**-1 69: 775.88 cm**-1 70: 777.94 cm**-1 71: 780.26 cm**-1 72: 814.15 cm**-1 73: 836.71 cm**-1 74: 839.77 cm**-1 75: 856.13 cm**-1 76: 878.67 cm**-1 77: 896.28 cm**-1 78: 905.84 cm**-1 79: 907.71 cm**-1 80: 916.74 cm**-1 81: 920.30 cm**-1 82: 932.54 cm**-1 83: 947.17 cm**-1 84: 953.38 cm**-1 85: 957.58 cm**-1 86: 977.86 cm**-1 87: 988.42 cm**-1 88: 989.38 cm**-1 89: 991.16 cm**-1 90: 1000.41 cm**-1 91: 1002.04 cm**-1 92: 1025.92 cm**-1 93: 1033.40 cm**-1 94: 1035.70 cm**-1 95: 1035.75 cm**-1 96: 1036.94 cm**-1 97: 1037.42 cm**-1 98: 1039.36 cm**-1 99: 1041.44 cm**-1 100: 1045.20 cm**-1 101: 1051.97 cm**-1 102: 1055.83 cm**-1 103: 1066.33 cm**-1 104: 1073.20 cm**-1 105: 1076.80 cm**-1 106: 1081.05 cm**-1 107: 1085.26 cm**-1 108: 1086.71 cm**-1 109: 1107.12 cm**-1 110: 1115.76 cm**-1 111: 1118.24 cm**-1 112: 1118.98 cm**-1 113: 1121.43 cm**-1 114: 1136.50 cm**-1 115: 1142.04 cm**-1 116: 1142.67 cm**-1 117: 1142.90 cm**-1 118: 1147.96 cm**-1 119: 1156.75 cm**-1 120: 1227.35 cm**-1 121: 1244.34 cm**-1 122: 1256.01 cm**-1 123: 1259.43 cm**-1 124: 1260.21 cm**-1 125: 1278.21 cm**-1 126: 1284.31 cm**-1 127: 1288.84 cm**-1 128: 1303.59 cm**-1 129: 1314.73 cm**-1 130: 1319.13 cm**-1 131: 1346.45 cm**-1 132: 1354.44 cm**-1 133: 1358.40 cm**-1 134: 1359.28 cm**-1 135: 1363.06 cm**-1 136: 1367.06 cm**-1 137: 1380.13 cm**-1 138: 1386.85 cm**-1 139: 1405.96 cm**-1 140: 1425.65 cm**-1 141: 1429.65 cm**-1 142: 1439.48 cm**-1 143: 1447.82 cm**-1 144: 1455.60 cm**-1 145: 1470.41 cm**-1 146: 1475.08 cm**-1 147: 1478.25 cm**-1 148: 1489.10 cm**-1 149: 1490.59 cm**-1 150: 1516.62 cm**-1 151: 1517.89 cm**-1 152: 1533.53 cm**-1 153: 1577.47 cm**-1 154: 1621.87 cm**-1 155: 1632.66 cm**-1 156: 1635.55 cm**-1 157: 1636.46 cm**-1 158: 1665.72 cm**-1 159: 1671.11 cm**-1 160: 1673.67 cm**-1 161: 1675.21 cm**-1 162: 1676.36 cm**-1 163: 1690.04 cm**-1 164: 3039.44 cm**-1 165: 3058.19 cm**-1 166: 3095.23 cm**-1 167: 3113.68 cm**-1 168: 3122.12 cm**-1 169: 3163.33 cm**-1 170: 3206.88 cm**-1 171: 3208.86 cm**-1 172: 3210.58 cm**-1 173: 3211.57 cm**-1 174: 3216.93 cm**-1 175: 3219.14 cm**-1 176: 3219.67 cm**-1 177: 3222.87 cm**-1 178: 3224.10 cm**-1 179: 3225.70 cm**-1 180: 3225.85 cm**-1 181: 3226.09 cm**-1 182: 3230.11 cm**-1 183: 3233.37 cm**-1 184: 3233.92 cm**-1 185: 3234.00 cm**-1 186: 3236.75 cm**-1 187: 3237.69 cm**-1 188: 3240.02 cm**-1 189: 3247.37 cm**-1 190: 3486.20 cm**-1 191: 3746.06 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 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66.597137 ( 5.365854 -6.148163 0.069530) 148: 1489.10 2.585630 ( 1.230970 -0.393696 -0.956737) 149: 1490.59 134.837046 ( 7.331160 -8.988048 0.553290) 150: 1516.62 2.132108 ( 1.034822 -1.020495 0.140858) 151: 1517.89 106.817506 ( 2.203064 2.274790 9.838158) 152: 1533.53 3.468860 ( 1.056141 1.481293 0.398994) 153: 1577.47 74.130508 ( 2.297084 -2.499275 -7.912493) 154: 1621.87 1.718179 ( 1.026490 0.804143 0.133607) 155: 1632.66 11.171874 ( 2.114186 -2.587852 0.071528) 156: 1635.55 1.306211 ( -0.055512 0.130277 1.134089) 157: 1636.46 16.629439 ( -0.114140 0.000072 4.076323) 158: 1665.72 35.707693 ( 4.570166 3.832267 -0.367432) 159: 1671.11 9.751773 ( -2.154248 2.257724 -0.116931) 160: 1673.67 9.581717 ( 1.259039 -2.811335 -0.304847) 161: 1675.21 39.531659 ( 5.098378 3.630279 0.599399) 162: 1676.36 84.549897 ( 4.471985 -6.266701 -5.027893) 163: 1690.04 73.457920 ( -2.657372 3.656352 -7.281991) 164: 3039.44 4.391601 ( 0.984481 -0.981410 -1.568194) 165: 3058.19 3.520309 ( -0.114477 1.304109 -1.344062) 166: 3095.23 0.724892 ( -0.335989 0.443376 0.644532) 167: 3113.68 4.410287 ( -1.079326 -0.140247 1.796016) 168: 3122.12 3.122824 ( 0.167860 -0.406359 1.711584) 169: 3163.33 0.336425 ( 0.299038 0.100253 -0.486776) 170: 3206.88 0.588284 ( -0.761284 -0.091987 0.016371) 171: 3208.86 0.860331 ( -0.245396 -0.892808 0.054821) 172: 3210.58 1.184236 ( 0.594487 -0.911462 0.007723) 173: 3211.57 0.131907 ( 0.360572 -0.039758 -0.017715) 174: 3216.93 0.486360 ( -0.540831 0.318819 -0.303672) 175: 3219.14 0.493950 ( -0.672581 0.198979 0.044632) 176: 3219.67 1.058384 ( 0.192231 0.974821 -0.266752) 177: 3222.87 4.420288 ( -2.005885 0.249956 0.578130) 178: 3224.10 7.196907 ( 1.239842 2.093614 -1.129815) 179: 3225.70 3.500114 ( 1.056450 -1.543902 0.019806) 180: 3225.85 4.418556 ( 1.563977 -1.388448 -0.211531) 181: 3226.09 1.442323 ( 1.078641 0.524682 -0.059720) 182: 3230.11 0.354015 ( 0.417967 -0.423315 0.011117) 183: 3233.37 1.744122 ( 1.121161 -0.489209 -0.497790) 184: 3233.92 9.663666 ( -1.177650 1.947989 -2.117107) 185: 3234.00 5.512560 ( 1.090965 1.496797 -1.442897) 186: 3236.75 2.895985 ( -1.406224 -0.958391 -0.002549) 187: 3237.69 0.424213 ( 0.421942 0.495819 -0.018490) 188: 3240.02 0.581495 ( 0.600272 0.469072 -0.033773) 189: 3247.37 17.173230 ( 2.229035 -2.271324 -2.654378) 190: 3486.20 221.994237 ( 6.903228 -11.011976 7.285333) 191: 3746.06 113.794947 ( -4.182455 -3.879942 9.013771) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 184 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 565.64 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. 2.78 E(vib) ... 0.59 freq. 11.36 E(vib) ... 0.58 freq. 35.56 E(vib) ... 0.54 freq. 39.29 E(vib) ... 0.54 freq. 40.40 E(vib) ... 0.54 freq. 51.76 E(vib) ... 0.52 freq. 70.90 E(vib) ... 0.50 freq. 94.61 E(vib) ... 0.47 freq. 113.78 E(vib) ... 0.44 freq. 117.87 E(vib) ... 0.44 freq. 120.79 E(vib) ... 0.44 freq. 155.65 E(vib) ... 0.40 freq. 163.11 E(vib) ... 0.39 freq. 168.18 E(vib) ... 0.38 freq. 177.98 E(vib) ... 0.37 freq. 206.51 E(vib) ... 0.35 freq. 210.40 E(vib) ... 0.34 freq. 222.60 E(vib) ... 0.33 freq. 230.77 E(vib) ... 0.32 freq. 242.63 E(vib) ... 0.31 freq. 244.29 E(vib) ... 0.31 freq. 260.41 E(vib) ... 0.30 freq. 262.04 E(vib) ... 0.29 freq. 285.68 E(vib) ... 0.28 freq. 300.27 E(vib) ... 0.26 freq. 324.46 E(vib) ... 0.25 freq. 342.71 E(vib) ... 0.23 freq. 369.46 E(vib) ... 0.21 freq. 377.59 E(vib) ... 0.21 freq. 386.01 E(vib) ... 0.20 freq. 389.90 E(vib) ... 0.20 freq. 433.28 E(vib) ... 0.17 freq. 434.12 E(vib) ... 0.17 freq. 436.43 E(vib) ... 0.17 freq. 454.46 E(vib) ... 0.16 freq. 456.20 E(vib) ... 0.16 freq. 465.97 E(vib) ... 0.16 freq. 479.63 E(vib) ... 0.15 freq. 483.98 E(vib) ... 0.15 freq. 496.41 E(vib) ... 0.14 freq. 500.89 E(vib) ... 0.14 freq. 517.52 E(vib) ... 0.13 freq. 524.11 E(vib) ... 0.13 freq. 565.12 E(vib) ... 0.11 freq. 607.30 E(vib) ... 0.10 freq. 628.80 E(vib) ... 0.09 freq. 635.48 E(vib) ... 0.09 freq. 643.21 E(vib) ... 0.09 freq. 652.06 E(vib) ... 0.08 freq. 653.05 E(vib) ... 0.08 freq. 658.10 E(vib) ... 0.08 freq. 659.19 E(vib) ... 0.08 freq. 671.51 E(vib) ... 0.08 freq. 674.99 E(vib) ... 0.08 freq. 722.19 E(vib) ... 0.07 freq. 750.67 E(vib) ... 0.06 freq. 756.88 E(vib) ... 0.06 freq. 758.17 E(vib) ... 0.06 freq. 758.45 E(vib) ... 0.06 freq. 770.52 E(vib) ... 0.05 freq. 772.79 E(vib) ... 0.05 freq. 775.88 E(vib) ... 0.05 freq. 777.94 E(vib) ... 0.05 freq. 780.26 E(vib) ... 0.05 freq. 814.15 E(vib) ... 0.05 freq. 836.71 E(vib) ... 0.04 freq. 839.77 E(vib) ... 0.04 freq. 856.13 E(vib) ... 0.04 freq. 878.67 E(vib) ... 0.04 freq. 896.28 E(vib) ... 0.03 freq. 905.84 E(vib) ... 0.03 freq. 907.71 E(vib) ... 0.03 freq. 916.74 E(vib) ... 0.03 freq. 920.30 E(vib) ... 0.03 freq. 932.54 E(vib) ... 0.03 freq. 947.17 E(vib) ... 0.03 freq. 953.38 E(vib) ... 0.03 freq. 957.58 E(vib) ... 0.03 freq. 977.86 E(vib) ... 0.03 freq. 988.42 E(vib) ... 0.02 freq. 989.38 E(vib) ... 0.02 freq. 991.16 E(vib) ... 0.02 freq. 1000.41 E(vib) ... 0.02 freq. 1002.04 E(vib) ... 0.02 freq. 1025.92 E(vib) ... 0.02 freq. 1033.40 E(vib) ... 0.02 freq. 1035.70 E(vib) ... 0.02 freq. 1035.75 E(vib) ... 0.02 freq. 1036.94 E(vib) ... 0.02 freq. 1037.42 E(vib) ... 0.02 freq. 1039.36 E(vib) ... 0.02 freq. 1041.44 E(vib) ... 0.02 freq. 1045.20 E(vib) ... 0.02 freq. 1051.97 E(vib) ... 0.02 freq. 1055.83 E(vib) ... 0.02 freq. 1066.33 E(vib) ... 0.02 freq. 1073.20 E(vib) ... 0.02 freq. 1076.80 E(vib) ... 0.02 freq. 1081.05 E(vib) ... 0.02 freq. 1085.26 E(vib) ... 0.02 freq. 1086.71 E(vib) ... 0.02 freq. 1107.12 E(vib) ... 0.02 freq. 1115.76 E(vib) ... 0.01 freq. 1118.24 E(vib) ... 0.01 freq. 1118.98 E(vib) ... 0.01 freq. 1121.43 E(vib) ... 0.01 freq. 1136.50 E(vib) ... 0.01 freq. 1142.04 E(vib) ... 0.01 freq. 1142.67 E(vib) ... 0.01 freq. 1142.90 E(vib) ... 0.01 freq. 1147.96 E(vib) ... 0.01 freq. 1156.75 E(vib) ... 0.01 freq. 1227.35 E(vib) ... 0.01 freq. 1244.34 E(vib) ... 0.01 freq. 1256.01 E(vib) ... 0.01 freq. 1259.43 E(vib) ... 0.01 freq. 1260.21 E(vib) ... 0.01 freq. 1278.21 E(vib) ... 0.01 freq. 1284.31 E(vib) ... 0.01 freq. 1288.84 E(vib) ... 0.01 freq. 1303.59 E(vib) ... 0.01 freq. 1314.73 E(vib) ... 0.01 freq. 1319.13 E(vib) ... 0.01 freq. 1346.45 E(vib) ... 0.01 freq. 1354.44 E(vib) ... 0.01 freq. 1358.40 E(vib) ... 0.01 freq. 1359.28 E(vib) ... 0.01 freq. 1363.06 E(vib) ... 0.01 freq. 1367.06 E(vib) ... 0.01 freq. 1380.13 E(vib) ... 0.01 freq. 1386.85 E(vib) ... 0.00 freq. 1405.96 E(vib) ... 0.00 freq. 1425.65 E(vib) ... 0.00 freq. 1429.65 E(vib) ... 0.00 freq. 1439.48 E(vib) ... 0.00 freq. 1447.82 E(vib) ... 0.00 freq. 1455.60 E(vib) ... 0.00 freq. 1470.41 E(vib) ... 0.00 freq. 1475.08 E(vib) ... 0.00 freq. 1478.25 E(vib) ... 0.00 freq. 1489.10 E(vib) ... 0.00 freq. 1490.59 E(vib) ... 0.00 freq. 1516.62 E(vib) ... 0.00 freq. 1517.89 E(vib) ... 0.00 freq. 1533.53 E(vib) ... 0.00 freq. 1577.47 E(vib) ... 0.00 freq. 1621.87 E(vib) ... 0.00 freq. 1632.66 E(vib) ... 0.00 freq. 1635.55 E(vib) ... 0.00 freq. 1636.46 E(vib) ... 0.00 freq. 1665.72 E(vib) ... 0.00 freq. 1671.11 E(vib) ... 0.00 freq. 1673.67 E(vib) ... 0.00 freq. 1675.21 E(vib) ... 0.00 freq. 1676.36 E(vib) ... 0.00 freq. 1690.04 E(vib) ... 0.00 freq. 3039.44 E(vib) ... 0.00 freq. 3058.19 E(vib) ... 0.00 freq. 3095.23 E(vib) ... 0.00 freq. 3113.68 E(vib) ... 0.00 freq. 3122.12 E(vib) ... 0.00 freq. 3163.33 E(vib) ... 0.00 freq. 3206.88 E(vib) ... 0.00 freq. 3208.86 E(vib) ... 0.00 freq. 3210.58 E(vib) ... 0.00 freq. 3211.57 E(vib) ... 0.00 freq. 3216.93 E(vib) ... 0.00 freq. 3219.14 E(vib) ... 0.00 freq. 3219.67 E(vib) ... 0.00 freq. 3222.87 E(vib) ... 0.00 freq. 3224.10 E(vib) ... 0.00 freq. 3225.70 E(vib) ... 0.00 freq. 3225.85 E(vib) ... 0.00 freq. 3226.09 E(vib) ... 0.00 freq. 3230.11 E(vib) ... 0.00 freq. 3233.37 E(vib) ... 0.00 freq. 3233.92 E(vib) ... 0.00 freq. 3234.00 E(vib) ... 0.00 freq. 3236.75 E(vib) ... 0.00 freq. 3237.69 E(vib) ... 0.00 freq. 3240.02 E(vib) ... 0.00 freq. 3247.37 E(vib) ... 0.00 freq. 3486.20 E(vib) ... 0.00 freq. 3746.06 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 ... -1578.36088329 Eh Zero point energy ... 0.52230520 Eh 327.75 kcal/mol Thermal vibrational correction ... 0.02582317 Eh 16.20 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 -1577.80992238 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02865571 Eh 17.98 kcal/mol Non-thermal (ZPE) correction 0.52230520 Eh 327.75 kcal/mol ----------------------------------------------------------------------- Total correction 0.55096091 Eh 345.73 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -1577.80992238 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1577.80897817 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: 0.003878 0.003725 0.003140 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 ... 0.00065446 Eh 0.41 kcal/mol Vibrational entropy ... 0.04611858 Eh 28.94 kcal/mol Rotational entropy ... 0.01749337 Eh 10.98 kcal/mol Translational entropy ... 0.02132535 Eh 13.38 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.08559176 Eh 53.71 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -1577.80897817 Eh Total entropy correction ... -0.08559176 Eh -53.71 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -1577.89456993 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.46631336 Eh 292.62 kcal/mol Timings for individual modules: Sum of individual times ... 8066.742 sec (= 134.446 min) GTO integral calculation ... 5.568 sec (= 0.093 min) 0.1 % SCF iterations ... 280.075 sec (= 4.668 min) 3.5 % Analytical frequency calculation... 7781.098 sec (= 129.685 min) 96.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 14 minutes 40 seconds 162 msec