***************** * 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_O-.inp | 1> #Calculationg Frequencies for [Ru(O)(H+TPA,bpy)]3++e- Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 2 2 | 12> Ru -0.03163401011038 -0.02774182480688 -0.03310451922142 newGTO "def2-TZVPP" end | 13> O -0.01362594410575 -0.01275915112402 1.77586696112548 newGTO "def2-TZVP" end | 14> N 2.0442808925413 -0.01054944578415 -0.11447365587822 newGTO "def2-TZVP" end | 15> N 0.23850651646641 2.0306956332418 -0.10932890852352 newGTO "def2-TZVP" end | 16> N -2.03386779599279 -0.08109017484851 -0.10213553562038 newGTO "def2-TZVP" end | 17> N -0.34320120748402 -2.01024620334816 -0.08452893741429 newGTO "def2-TZVP" end | 18> N 0.2897338551698 0.25513363550874 -2.26185667510399 newGTO "def2-TZVP" end | 19> C -2.83683505753583 0.99700842425237 -0.13482803245866 | 20> C -4.21382456708173 0.90407770375643 -0.12573410146551 | 21> C -4.80619465079719 -0.36101235239408 -0.07352941420877 | 22> C -3.98727161982661 -1.47457821190129 -0.02900464766876 | 23> C -2.59837317985982 -1.3192936383876 -0.03619931738807 | 24> C -1.6460357671055 -2.40659619897471 -0.02184028246616 | 25> C -1.98392993562438 -3.76227991588045 0.01159902273102 | 26> C -0.98805191947152 -4.7214109417678 -0.00396655461978 | 27> C 0.34436145884838 -4.30141428169929 -0.05348066202495 | 28> C 0.61903910283382 -2.94872432200243 -0.08824231601743 | 29> H -5.89345217608668 -0.47398251946987 -0.06222722091171 | 30> H -4.42310545866403 -2.47339069853753 0.01657202991016 | 31> H -2.33868736183824 1.96665801722856 -0.16055772999688 | 32> H -4.8118234780758 1.81721890296526 -0.15125174363092 | 33> H -3.03201181322056 -4.06102812421156 0.05532423034422 | 34> H -1.24313459119734 -5.78371886358555 0.0291212623377 | 35> H 1.17069321059476 -5.01525782314149 -0.05546454868154 | 36> H 1.64632759464875 -2.58361744953255 -0.1107340149869 | 37> C 2.8243297184534 0.09636083585437 0.96634261450245 | 38> C 4.19532550664414 0.27272743746734 0.86999727174152 | 39> C 4.7741515559847 0.36715409893513 -0.39145217835328 | 40> C 3.95626152731076 0.2718949865643 -1.51064927065614 | 41> C 2.59283292449413 0.0714604886891 -1.33733690901148 | 42> C 1.67919062671928 -0.18665496285206 -2.49017585258985 | 43> H 5.85062136122562 0.52144412584168 -0.50621539794562 | 44> H 4.36797964939692 0.34516899633722 -2.51970455044207 | 45> H 2.29585037282515 0.04606321602766 1.92085673881384 | 46> H 4.79405565551594 0.34788222969614 1.7802094848302 | 47> H 1.65030225424218 -1.28167330737678 -2.62479672543073 | 48> H 2.09542579868425 0.2476201288443 -3.41375805793977 | 49> C -0.645948550937 -0.53718740735854 -3.09255003534524 | 50> C -0.4876620546578 -0.38915246893779 -4.58025237158463 | 51> H -1.66761352003253 -0.23799788333682 -2.82575709719312 | 52> H -0.52729864252633 -1.59450782921441 -2.81472443885411 | 53> N 0.30617871212606 -1.26289017114954 -5.23391473436472 | 54> C 0.54656135670019 -1.22367782800116 -6.55128778188119 | 55> C -0.03849350350567 -0.23806983558121 -7.32199952993768 | 56> C -0.88390304721922 0.6780260633101 -6.70289746033964 | 57> C -1.11066102946987 0.59743697900273 -5.33103082446669 | 58> H -1.78499540770512 1.30083171942685 -4.83907320445065 | 59> H 0.16171839658029 -0.20208642720908 -8.39482134824018 | 60> H -1.37673290933351 1.4574270673332 -7.29018136477219 | 61> H 0.73588265379323 -2.02293767296237 -4.70407266268046 | 62> H 1.20543862132909 -1.99932748555732 -6.94748482707255 | 63> C 0.39242105901126 2.79383338475624 0.97819249656772 | 64> C 0.72775697480849 4.1352431023561 0.894526304535 | 65> C 0.93650833187384 4.69850775962587 -0.36056310663273 | 66> C 0.78997487226223 3.89717758026524 -1.48548894590537 | 67> C 0.42698255625136 2.56516204445643 -1.32624751782302 | 68> C 0.10142513066059 1.70012391310844 -2.49982100847292 | 69> H 0.9483106508538 4.29769840566149 -2.48924736302701 | 70> H 0.83741144662759 4.72171551989929 1.80918021232603 | 71> H 1.22071676728723 5.74889035643376 -0.46462698415982 | 72> H 0.24576918310652 2.27374201884275 1.92719847711314 | 73> H 0.65693289135094 2.03674910483084 -3.38984158444741 | 74> H -0.96854825891672 1.85534628181725 -2.71112543772944 | 75> * | 76> | 77> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Ru -0.031634 -0.027742 -0.033105 O -0.013626 -0.012759 1.775867 N 2.044281 -0.010549 -0.114474 N 0.238507 2.030696 -0.109329 N -2.033868 -0.081090 -0.102136 N -0.343201 -2.010246 -0.084529 N 0.289734 0.255134 -2.261857 C -2.836835 0.997008 -0.134828 C -4.213825 0.904078 -0.125734 C -4.806195 -0.361012 -0.073529 C -3.987272 -1.474578 -0.029005 C -2.598373 -1.319294 -0.036199 C -1.646036 -2.406596 -0.021840 C -1.983930 -3.762280 0.011599 C -0.988052 -4.721411 -0.003967 C 0.344361 -4.301414 -0.053481 C 0.619039 -2.948724 -0.088242 H -5.893452 -0.473983 -0.062227 H -4.423105 -2.473391 0.016572 H -2.338687 1.966658 -0.160558 H -4.811823 1.817219 -0.151252 H -3.032012 -4.061028 0.055324 H -1.243135 -5.783719 0.029121 H 1.170693 -5.015258 -0.055465 H 1.646328 -2.583617 -0.110734 C 2.824330 0.096361 0.966343 C 4.195326 0.272727 0.869997 C 4.774152 0.367154 -0.391452 C 3.956262 0.271895 -1.510649 C 2.592833 0.071460 -1.337337 C 1.679191 -0.186655 -2.490176 H 5.850621 0.521444 -0.506215 H 4.367980 0.345169 -2.519705 H 2.295850 0.046063 1.920857 H 4.794056 0.347882 1.780209 H 1.650302 -1.281673 -2.624797 H 2.095426 0.247620 -3.413758 C -0.645949 -0.537187 -3.092550 C -0.487662 -0.389152 -4.580252 H -1.667614 -0.237998 -2.825757 H -0.527299 -1.594508 -2.814724 N 0.306179 -1.262890 -5.233915 C 0.546561 -1.223678 -6.551288 C -0.038494 -0.238070 -7.322000 C -0.883903 0.678026 -6.702897 C -1.110661 0.597437 -5.331031 H -1.784995 1.300832 -4.839073 H 0.161718 -0.202086 -8.394821 H -1.376733 1.457427 -7.290181 H 0.735883 -2.022938 -4.704073 H 1.205439 -1.999327 -6.947485 C 0.392421 2.793833 0.978192 C 0.727757 4.135243 0.894526 C 0.936508 4.698508 -0.360563 C 0.789975 3.897178 -1.485489 C 0.426983 2.565162 -1.326248 C 0.101425 1.700124 -2.499821 H 0.948311 4.297698 -2.489247 H 0.837411 4.721716 1.809180 H 1.220717 5.748890 -0.464627 H 0.245769 2.273742 1.927198 H 0.656933 2.036749 -3.389842 H -0.968548 1.855346 -2.711125 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Ru 16.0000* 0 101.070 -0.059780 -0.052424 -0.062558 1 O 8.0000 0 15.999 -0.025749 -0.024111 3.355902 2 N 7.0000 0 14.007 3.863131 -0.019936 -0.216324 3 N 7.0000 0 14.007 0.450712 3.837459 -0.206602 4 N 7.0000 0 14.007 -3.843453 -0.153238 -0.193008 5 N 7.0000 0 14.007 -0.648556 -3.798815 -0.159737 6 N 7.0000 0 14.007 0.547518 0.482133 -4.274290 7 C 6.0000 0 12.011 -5.360841 1.884073 -0.254788 8 C 6.0000 0 12.011 -7.962974 1.708459 -0.237603 9 C 6.0000 0 12.011 -9.082392 -0.682214 -0.138950 10 C 6.0000 0 12.011 -7.534851 -2.786549 -0.054811 11 C 6.0000 0 12.011 -4.910214 -2.493104 -0.068407 12 C 6.0000 0 12.011 -3.110557 -4.547808 -0.041272 13 C 6.0000 0 12.011 -3.749084 -7.109679 0.021919 14 C 6.0000 0 12.011 -1.867148 -8.922174 -0.007496 15 C 6.0000 0 12.011 0.650749 -8.128495 -0.101064 16 C 6.0000 0 12.011 1.169814 -5.572281 -0.166754 17 H 1.0000 0 1.008 -11.137011 -0.895697 -0.117592 18 H 1.0000 0 1.008 -8.358458 -4.674031 0.031317 19 H 1.0000 0 1.008 -4.419479 3.716445 -0.303410 20 H 1.0000 0 1.008 -9.093029 3.434046 -0.285824 21 H 1.0000 0 1.008 -5.729672 -7.674231 0.104548 22 H 1.0000 0 1.008 -2.349184 -10.929645 0.055031 23 H 1.0000 0 1.008 2.212290 -9.477464 -0.104813 24 H 1.0000 0 1.008 3.111108 -4.882329 -0.209257 25 C 6.0000 0 12.011 5.337210 0.182096 1.826123 26 C 6.0000 0 12.011 7.928016 0.515380 1.644057 27 C 6.0000 0 12.011 9.021839 0.693821 -0.739737 28 C 6.0000 0 12.011 7.476251 0.513807 -2.854713 29 C 6.0000 0 12.011 4.899744 0.135041 -2.527201 30 C 6.0000 0 12.011 3.173210 -0.352727 -4.705750 31 H 1.0000 0 1.008 11.056072 0.985387 -0.956608 32 H 1.0000 0 1.008 8.254285 0.652275 -4.761552 33 H 1.0000 0 1.008 4.338528 0.087047 3.629893 34 H 1.0000 0 1.008 9.059452 0.657402 3.364108 35 H 1.0000 0 1.008 3.118619 -2.422012 -4.960147 36 H 1.0000 0 1.008 3.959781 0.467934 -6.451068 37 C 6.0000 0 12.011 -1.220666 -1.015137 -5.844073 38 C 6.0000 0 12.011 -0.921548 -0.735392 -8.655423 39 H 1.0000 0 1.008 -3.151333 -0.449751 -5.339907 40 H 1.0000 0 1.008 -0.996450 -3.013183 -5.319058 41 N 7.0000 0 14.007 0.578594 -2.386517 -9.890665 42 C 6.0000 0 12.011 1.032851 -2.312416 -12.380140 43 C 6.0000 0 12.011 -0.072742 -0.449887 -13.836574 44 C 6.0000 0 12.011 -1.670335 1.281284 -12.666641 45 C 6.0000 0 12.011 -2.098845 1.128992 -10.074188 46 H 1.0000 0 1.008 -3.373152 2.458216 -9.144523 47 H 1.0000 0 1.008 0.305603 -0.381888 -15.863913 48 H 1.0000 0 1.008 -2.601648 2.754138 -13.776446 49 H 1.0000 0 1.008 1.390617 -3.822798 -8.889409 50 H 1.0000 0 1.008 2.277949 -3.778181 -13.128844 51 C 6.0000 0 12.011 0.741568 5.279580 1.848516 52 C 6.0000 0 12.011 1.375261 7.814477 1.690410 53 C 6.0000 0 12.011 1.769744 8.878893 -0.681366 54 C 6.0000 0 12.011 1.492836 7.364598 -2.807167 55 C 6.0000 0 12.011 0.806880 4.847454 -2.506245 56 C 6.0000 0 12.011 0.191666 3.212769 -4.723977 57 H 1.0000 0 1.008 1.792047 8.121473 -4.703996 58 H 1.0000 0 1.008 1.582478 8.922749 3.418855 59 H 1.0000 0 1.008 2.306820 10.863828 -0.878018 60 H 1.0000 0 1.008 0.464436 4.296750 3.641877 61 H 1.0000 0 1.008 1.241423 3.848898 -6.405872 62 H 1.0000 0 1.008 -1.830291 3.506096 -5.123285 * core charge reduced due to ECP -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.809123154365 0.00000000 0.00000000 N 1 2 0 2.077580130187 91.67026381 0.00000000 N 1 2 3 2.077486661888 91.55791863 277.98317776 N 1 2 3 2.004133593603 92.55661123 178.98247172 N 1 2 3 2.007496500670 92.02511463 99.40707925 N 1 2 3 2.269500386260 168.38460335 319.23614477 C 5 1 2 1.344664200402 125.17529693 89.85390912 C 8 5 1 1.380151777085 122.79513634 182.78040823 C 9 8 5 1.397884292645 118.94528926 0.33621764 C 10 9 8 1.382984565695 118.61849334 0.18198244 C 5 1 2 1.362410265085 115.87923669 273.58555435 C 6 1 2 1.363231849773 115.73892137 86.85386029 C 13 6 1 1.397558226527 120.94364537 182.92273467 C 14 13 6 1.382731946212 119.89844724 0.71843355 C 15 14 13 1.397917827351 118.58564377 0.00000000 C 6 1 2 1.344121044837 125.34376349 271.33717891 H 10 9 8 1.093169211294 121.02293295 179.84348923 H 11 10 9 1.090712955857 120.13776282 179.73332167 H 8 5 1 1.090428116486 116.15038582 2.25563848 H 9 8 5 1.091824480997 119.33946444 179.84784669 H 14 13 6 1.090705280040 119.93270155 180.38934482 H 15 14 13 1.093005074921 120.38069241 179.56321875 H 16 15 14 1.091971016744 121.66369165 179.24142904 H 17 6 1 1.090472627012 116.14816601 357.07379822 C 3 1 2 1.337187267905 123.49664236 355.30186925 C 26 3 1 1.385646800044 122.08377032 188.23533963 C 27 26 3 1.391118508588 118.90617845 1.26095556 C 28 27 26 1.389467714239 118.73950098 359.56669674 C 3 1 2 1.342769338708 116.38296476 184.16222197 C 7 1 2 1.475769945640 104.35576591 60.83395919 H 28 27 26 1.093509602413 120.95383758 179.08055845 H 29 28 27 1.092279016656 121.17391985 179.71820941 H 26 3 1 1.092207618920 114.86196256 7.52519941 H 27 26 3 1.092067903941 119.55531779 180.44089358 H 31 7 1 1.103640563007 106.93278541 85.06048406 H 31 7 1 1.102202641844 111.54560908 202.17613322 C 7 1 2 1.480988068425 113.24644564 180.88640767 C 38 7 1 1.503405201251 115.83928934 179.77290776 H 38 7 1 1.097493577297 107.81507590 58.47988386 H 38 7 1 1.099632364613 107.72954589 302.70547678 N 39 38 7 1.349398095370 118.52434276 92.77655666 C 42 39 38 1.339698910200 124.25958239 181.18950662 C 43 42 39 1.381198357502 119.57652718 0.05058558 C 44 43 42 1.391846387051 118.60435551 358.96647954 C 39 38 7 1.387499458276 123.93079812 272.80234911 H 46 39 38 1.091564617610 119.45317590 358.01124458 H 44 43 42 1.091936932446 119.60930615 179.64300289 H 45 44 43 1.093274705858 120.27103268 181.19118236 H 42 39 38 1.021298342025 118.56010761 2.98630327 H 43 42 39 1.092118921972 116.37187046 180.37431147 C 4 1 2 1.337449707737 123.40061307 2.23251792 C 52 4 1 1.385218480451 122.09283662 172.19613727 C 53 52 4 1.391435817144 118.86876641 358.70773800 C 54 53 52 1.388906136138 118.76306109 0.53125141 C 4 1 2 1.342411436166 116.48770600 173.89208939 C 7 1 2 1.476510786293 105.20033239 301.84218786 H 55 54 53 1.092253684041 121.16187090 180.24591518 H 53 52 4 1.092046597342 119.58902273 179.64487039 H 54 53 52 1.093118166093 120.92123194 181.15392872 H 52 4 1 1.092068749079 114.79761615 352.93221609 H 57 7 1 1.101835748897 111.39993820 153.92877033 H 57 7 1 1.101629066417 107.01844874 270.51807767 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Ru 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.418747304286 0.00000000 0.00000000 N 1 2 0 3.926057467330 91.67026381 0.00000000 N 1 2 3 3.925880837842 91.55791863 277.98317776 N 1 2 3 3.787263627700 92.55661123 178.98247172 N 1 2 3 3.793618601071 92.02511463 99.40707925 N 1 2 3 4.288734190860 168.38460335 319.23614477 C 5 1 2 2.541047080848 125.17529693 89.85390912 C 8 5 1 2.608108881936 122.79513634 182.78040823 C 9 8 5 2.641618480009 118.94528926 0.33621764 C 10 9 8 2.613462076603 118.61849334 0.18198244 C 5 1 2 2.574582283054 115.87923669 273.58555435 C 6 1 2 2.576134853111 115.73892137 86.85386029 C 13 6 1 2.641002304346 120.94364537 182.92273467 C 14 13 6 2.612984694964 119.89844724 0.71843355 C 15 14 13 2.641681851420 118.58564377 0.00000000 C 6 1 2 2.540020665582 125.34376349 271.33717891 H 10 9 8 2.065790427380 121.02293295 179.84348923 H 11 10 9 2.061148777290 120.13776282 179.73332167 H 8 5 1 2.060610508886 116.15038582 2.25563848 H 9 8 5 2.063249255395 119.33946444 179.84784669 H 14 13 6 2.061134272098 119.93270155 180.38934482 H 15 14 13 2.065480254586 120.38069241 179.56321875 H 16 15 14 2.063526167826 121.66369165 179.24142904 H 17 6 1 2.060694621591 116.14816601 357.07379822 C 3 1 2 2.526917726106 123.49664236 355.30186925 C 26 3 1 2.618492970428 122.08377032 188.23533963 C 27 26 3 2.628833001060 118.90617845 1.26095556 C 28 27 26 2.625713451838 118.73950098 359.56669674 C 3 1 2 2.537466311186 116.38296476 184.16222197 C 7 1 2 2.788801033931 104.35576591 60.83395919 H 28 27 26 2.066433673374 120.95383758 179.08055845 H 29 28 27 2.064108203308 121.17391985 179.71820941 H 26 3 1 2.063973281140 114.86196256 7.52519941 H 27 26 3 2.063709258095 119.55531779 180.44089358 H 31 7 1 2.085578414370 106.93278541 85.06048406 H 31 7 1 2.082861137169 111.54560908 202.17613322 C 7 1 2 2.798661856928 113.24644564 180.88640767 C 38 7 1 2.841024098678 115.83928934 179.77290776 H 38 7 1 2.073962294830 107.81507590 58.47988386 H 38 7 1 2.078004017115 107.72954589 302.70547678 N 39 38 7 2.549992845885 118.52434276 92.77655666 C 42 39 38 2.531664042190 124.25958239 181.18950662 C 43 42 39 2.610086632300 119.57652718 0.05058558 C 44 43 42 2.630208492015 118.60435551 358.96647954 C 39 38 7 2.621993987106 123.93079812 272.80234911 H 46 39 38 2.062758184761 119.45317590 358.01124458 H 44 43 42 2.063461757837 119.60930615 179.64300289 H 45 44 43 2.065989783215 120.27103268 181.19118236 H 42 39 38 1.929974167455 118.56010761 2.98630327 H 43 42 39 2.063805668201 116.37187046 180.37431147 C 4 1 2 2.527413665515 123.40061307 2.23251792 C 52 4 1 2.617683563700 122.09283662 172.19613727 C 53 52 4 2.629432627331 118.86876641 358.70773800 C 54 53 52 2.624652223024 118.76306109 0.53125141 C 4 1 2 2.536789973398 116.48770600 173.89208939 C 7 1 2 2.790201019875 105.20033239 301.84218786 H 55 54 53 2.064060331604 121.16187090 180.24591518 H 53 52 4 2.063668994457 119.58902273 179.64487039 H 54 53 52 2.065693965930 120.92123194 181.15392872 H 52 4 1 2.063710855173 114.79761615 352.93221609 H 57 7 1 2.082167809979 111.39993820 153.92877033 H 57 7 1 2.081777236695 107.01844874 270.51807767 --------------------- BASIS SET INFORMATION --------------------- There are 6 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 N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type H : 4s contracted to 2s pattern {31} Group 6 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17H basis set group => 5 Atom 18H basis set group => 5 Atom 19H basis set group => 5 Atom 20H basis set group => 5 Atom 21H basis set group => 5 Atom 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29C basis set group => 4 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38C basis set group => 4 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41N basis set group => 6 Atom 42C basis set group => 4 Atom 43C basis set group => 4 Atom 44C basis set group => 4 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51C basis set group => 4 Atom 52C basis set group => 4 Atom 53C basis set group => 4 Atom 54C basis set group => 4 Atom 55C basis set group => 4 Atom 56C basis set group => 4 Atom 57H basis set group => 5 Atom 58H basis set group => 5 Atom 59H basis set group => 5 Atom 60H basis set group => 5 Atom 61H basis set group => 5 Atom 62H basis set group => 5 ------------------------------- 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 N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Ru basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6N basis set group => 3 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9C basis set group => 4 Atom 10C basis set group => 4 Atom 11C basis set group => 4 Atom 12C basis set group => 4 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15C basis set group => 4 Atom 16C basis set group => 4 Atom 17H basis set group => 5 Atom 18H basis set group => 5 Atom 19H basis set group => 5 Atom 20H basis set group => 5 Atom 21H basis set group => 5 Atom 22H basis set group => 5 Atom 23H basis set group => 5 Atom 24H basis set group => 5 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29C basis set group => 4 Atom 30C basis set group => 4 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 4 Atom 38C basis set group => 4 Atom 39H basis set group => 5 Atom 40H basis set group => 5 Atom 41N basis set group => 3 Atom 42C basis set group => 4 Atom 43C basis set group => 4 Atom 44C basis set group => 4 Atom 45C basis set group => 4 Atom 46H basis set group => 5 Atom 47H basis set group => 5 Atom 48H basis set group => 5 Atom 49H basis set group => 5 Atom 50H basis set group => 5 Atom 51C basis set group => 4 Atom 52C basis set group => 4 Atom 53C basis set group => 4 Atom 54C basis set group => 4 Atom 55C basis set group => 4 Atom 56C basis set group => 4 Atom 57H basis set group => 5 Atom 58H basis set group => 5 Atom 59H basis set group => 5 Atom 60H basis set group => 5 Atom 61H basis set group => 5 Atom 62H basis set group => 5 ------------------------- 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 ... 598 # of primitive gaussian functions ... 1156 # of contracted shells ... 310 # of contracted basis functions ... 702 Highest angular momentum ... 4 Maximum contraction depth ... 6 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1083 # of primitive gaussian functions ... 2981 # of contracted shells ... 683 # of contracted aux-basis functions ... 2101 Highest angular momentum ... 4 Maximum contraction depth ... 7 Ratio of auxiliary to basis functions ... 2.99 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 ( 0.007 sec) 35891 of 48205 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.008 sec) Storage of shell pair data ... done ( 0.008 sec) Shell pair data done in ( 0.023 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 4.223 sec ( 0.070 min) One electron matrix time ... 3.272 sec ( 0.055 min) = 77.5% Schwartz matrix evaluation time ... 0.478 sec ( 0.008 min) = 11.3% Two index repulsion integral time ... 0.143 sec ( 0.002 min) = 3.4% Cholesky decomposition of V ... 0.274 sec ( 0.005 min) = 6.5% 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 .... 2101 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 013_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 2 Number of Electrons NEL .... 259 Basis Dimension Dim .... 702 Nuclear Repulsion ENuc .... 4322.1579972554 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 ... 1.310e-04 Time for diagonalization ... 0.092 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.104 sec Total time needed ... 0.199 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) ... 83014 ( 0.0 sec) # of grid points (after weights+screening) ... 71908 ( 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 ... 71908 Total number of batches ... 1154 Average number of points per batch ... 62 Average number of grid points per atom ... 1141 Average number of shells per batch ... 184.35 (59.47%) Average number of basis functions per batch ... 428.59 (61.05%) Average number of large shells per batch ... 125.76 (68.22%) Average number of large basis fcns per batch ... 295.70 (68.99%) Maximum spatial batch extension ... 12.21, 11.82, 12.53 au Average spatial batch extension ... 0.13, 0.13, 0.13 au Time for grid setup = 0.432 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done calling /software/orca-4.1-el7-x86_64/bin/orca 013_Freq_O-_atom44.inp > 013_Freq_O-_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 = 288.998462229 EX = -288.848920706 EC = -10.583350842 EX+EC = -299.432271549 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 ( 15.3 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) ... 30072 ( 0.0 sec) # of grid points (after weights+screening) ... 26477 ( 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 ... 26477 Total number of batches ... 445 Average number of points per batch ... 59 Average number of grid points per atom ... 420 Average number of shells per batch ... 193.10 (62.29%) Average number of basis functions per batch ... 451.45 (64.31%) Average number of large shells per batch ... 132.93 (68.84%) Average number of large basis fcns per batch ... 314.79 (69.73%) Maximum spatial batch extension ... 12.56, 10.81, 14.65 au Average spatial batch extension ... 0.16, 0.16, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 37934 ( 0.0 sec) # of grid points (after weights+screening) ... 33283 ( 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 ... 33283 Total number of batches ... 544 Average number of points per batch ... 61 Average number of grid points per atom ... 528 Average number of shells per batch ... 192.66 (62.15%) Average number of basis functions per batch ... 450.14 (64.12%) Average number of large shells per batch ... 132.34 (68.69%) Average number of large basis fcns per batch ... 313.09 (69.55%) Maximum spatial batch extension ... 10.25, 10.89, 17.61 au Average spatial batch extension ... 0.15, 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) 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) ... 72342 ( 0.0 sec) # of grid points (after weights+screening) ... 62904 ( 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 ... 62904 Total number of batches ... 1013 Average number of points per batch ... 62 Average number of grid points per atom ... 998 Average number of shells per batch ... 184.75 (59.60%) Average number of basis functions per batch ... 430.11 (61.27%) Average number of large shells per batch ... 125.62 (67.99%) Average number of large basis fcns per batch ... 295.43 (68.69%) Maximum spatial batch extension ... 11.49, 11.00, 12.72 au Average spatial batch extension ... 0.13, 0.13, 0.13 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.483 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1936 GEPOL Volume ... 3827.5355 GEPOL Surface-area ... 1641.0922 Calculating surface distance matrix ... done! ( 0.1s) 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 -1576.8078651411 0.000000000000 0.08290152 0.00040107 0.2938018 0.103915428 1 -1577.3651330274 -0.557267886228 0.06037915 0.00044113 0.2370695 0.072905326 2 -1577.7277274588 -0.362594431399 0.04433110 0.00043962 0.1928597 0.039322690 3 -1577.8200066603 -0.092279201543 0.08574543 0.00049686 0.1170670 0.024820067 4 -1577.8357454455 -0.015738785220 0.01509596 0.00013745 0.0436791 0.010993278 5 -1577.8542474888 -0.018502043286 0.00496334 0.00009713 0.0265688 0.005569092 6 -1577.8587864986 -0.004539009829 0.03731925 0.00022635 0.0224649 0.005277649 7 -1577.8624882320 -0.003701733325 0.01841361 0.00019196 0.0332556 0.010402677 8 -1577.8733640858 -0.010875853799 0.02330039 0.00026288 0.0144107 0.007133712 9 -1577.8703438820 0.003020203764 0.01261302 0.00016898 0.0162859 0.008982757 10 -1577.8788132494 -0.008469367442 0.00455273 0.00005996 0.0058274 0.003891973 11 -1577.8806633808 -0.001850131393 0.00206982 0.00002238 0.0025132 0.001048776 12 -1577.8808464891 -0.000183108261 0.00112417 0.00001609 0.0023404 0.000687201 13 -1577.8808936579 -0.000047168750 0.00149605 0.00001600 0.0008523 0.000590126 14 -1577.8809522982 -0.000058640327 0.00091203 0.00000907 0.0008990 0.000410093 15 -1577.8809786997 -0.000026401528 0.00077179 0.00000745 0.0005046 0.000185084 16 -1577.8809726127 0.000006087050 0.00067175 0.00000742 0.0005398 0.000355001 *** 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 17 -1577.88098758 -0.0000149629 0.000310 0.000310 0.000301 0.000004 *** Restarting incremental Fock matrix formation *** 18 -1577.88101133 -0.0000237510 0.000293 0.004516 0.000819 0.000008 19 -1577.88099672 0.0000146028 0.000651 0.002090 0.000691 0.000005 20 -1577.88101528 -0.0000185548 0.000291 0.002463 0.000945 0.000007 21 -1577.88099210 0.0000231816 0.001286 0.001238 0.000653 0.000005 22 -1577.88101837 -0.0000262753 0.000162 0.001415 0.000337 0.000003 23 -1577.88101620 0.0000021721 0.000384 0.001080 0.000231 0.000002 24 -1577.88101966 -0.0000034642 0.000041 0.000818 0.000190 0.000002 25 -1577.88101974 -0.0000000716 0.000084 0.000693 0.000169 0.000001 26 -1577.88102011 -0.0000003727 0.000019 0.000553 0.000154 0.000001 27 -1577.88102011 -0.0000000012 0.000023 0.000184 0.000046 0.000000 28 -1577.88102021 -0.0000000996 0.000010 0.000174 0.000033 0.000000 29 -1577.88102018 0.0000000300 0.000010 0.000132 0.000021 0.000000 30 -1577.88102022 -0.0000000390 0.000007 0.000273 0.000043 0.000000 31 -1577.88102020 0.0000000171 0.000006 0.000307 0.000051 0.000000 32 -1577.88102020 -0.0000000026 0.000004 0.000224 0.000041 0.000000 33 -1577.88102023 -0.0000000226 0.000003 0.000070 0.000013 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 34 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) ... 319572 ( 0.0 sec) # of grid points (after weights+screening) ... 269329 ( 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 ... 269329 Total number of batches ... 4242 Average number of points per batch ... 63 Average number of grid points per atom ... 4275 Average number of shells per batch ... 174.86 (56.41%) Average number of basis functions per batch ... 403.60 (57.49%) Average number of large shells per batch ... 116.29 (66.50%) Average number of large basis fcns per batch ... 272.83 (67.60%) Maximum spatial batch extension ... 16.52, 18.87, 19.55 au Average spatial batch extension ... 0.09, 0.10, 0.09 au Final grid set up in 2.0 sec Final integration ... done ( 1.9 sec) Change in XC energy ... -0.001349904 Integrated number of electrons ... 259.000111744 Previous integrated no of electrons ... 259.006694814 Old exchange energy = -24.507956258 Eh New exchange energy = -24.507714752 Eh Exchange energy change after final integration = 0.000241506 Eh Total energy after final integration = -1577.882128679 Eh Final COS-X integration done in = 17.332 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -1577.88212868 Eh -42936.35556 eV Components: Nuclear Repulsion : 4322.15799726 Eh 117611.89838 eV Electronic Energy : -5900.04012593 Eh -160548.25394 eV One Electron Energy: -10728.41274779 Eh -291934.95255 eV Two Electron Energy: 4828.37262185 Eh 131386.69861 eV CPCM Dielectric : -0.25918543 Eh -7.05279 eV Virial components: Potential Energy : -3083.46011409 Eh -83905.21536 eV Kinetic Energy : 1505.57798541 Eh 40968.85980 eV Virial Ratio : 2.04802418 DFT components: N(Alpha) : 130.000047002427 electrons N(Beta) : 129.000064741221 electrons N(Total) : 259.000111743647 electrons E(X) : -183.618199718675 Eh E(C) : -10.423043742828 Eh E(XC) : -194.041243461502 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.03280731 Charge-correction : 0.00488431 Eh 0.13291 eV Free-energy (cav+disp) : 0.00705866 Eh 0.19208 eV Corrected G(solv) : -1577.87018570 Eh -42936.03058 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.4136e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6113e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.7975e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3819e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (013_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (013_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (013_Freq_O-.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.799191 Ideal value S*(S+1) for S=0.5 : 0.750000 Deviation : 0.049191 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -18.901962 -514.3485 1 1.0000 -14.299321 -389.1043 2 1.0000 -14.249011 -387.7353 3 1.0000 -14.223494 -387.0410 4 1.0000 -14.223078 -387.0296 5 1.0000 -14.221613 -386.9898 6 1.0000 -14.221573 -386.9887 7 1.0000 -10.162723 -276.5418 8 1.0000 -10.149067 -276.1702 9 1.0000 -10.126097 -275.5451 10 1.0000 -10.123388 -275.4714 11 1.0000 -10.123078 -275.4630 12 1.0000 -10.115213 -275.2489 13 1.0000 -10.115012 -275.2435 14 1.0000 -10.113863 -275.2122 15 1.0000 -10.113208 -275.1944 16 1.0000 -10.111656 -275.1521 17 1.0000 -10.106454 -275.0106 18 1.0000 -10.103252 -274.9235 19 1.0000 -10.102540 -274.9041 20 1.0000 -10.102320 -274.8981 21 1.0000 -10.102312 -274.8979 22 1.0000 -10.101813 -274.8843 23 1.0000 -10.082295 -274.3532 24 1.0000 -10.081576 -274.3336 25 1.0000 -10.078105 -274.2392 26 1.0000 -10.077245 -274.2158 27 1.0000 -10.076885 -274.2060 28 1.0000 -10.076737 -274.2020 29 1.0000 -10.075167 -274.1592 30 1.0000 -10.075107 -274.1576 31 1.0000 -10.074142 -274.1313 32 1.0000 -10.073487 -274.1135 33 1.0000 -10.071584 -274.0617 34 1.0000 -10.071402 -274.0568 35 1.0000 -2.992167 -81.4210 36 1.0000 -1.859798 -50.6077 37 1.0000 -1.852423 -50.4070 38 1.0000 -1.846480 -50.2453 39 1.0000 -1.022702 -27.8291 40 1.0000 -0.981001 -26.6944 41 1.0000 -0.968415 -26.3519 42 1.0000 -0.961538 -26.1648 43 1.0000 -0.951553 -25.8931 44 1.0000 -0.941759 -25.6266 45 1.0000 -0.841302 -22.8930 46 1.0000 -0.837580 -22.7917 47 1.0000 -0.821442 -22.3526 48 1.0000 -0.801303 -21.8046 49 1.0000 -0.799001 -21.7419 50 1.0000 -0.798592 -21.7308 51 1.0000 -0.794259 -21.6129 52 1.0000 -0.792721 -21.5710 53 1.0000 -0.791258 -21.5312 54 1.0000 -0.779306 -21.2060 55 1.0000 -0.734238 -19.9796 56 1.0000 -0.725218 -19.7342 57 1.0000 -0.715235 -19.4625 58 1.0000 -0.680082 -18.5060 59 1.0000 -0.675430 -18.3794 60 1.0000 -0.658349 -17.9146 61 1.0000 -0.653271 -17.7764 62 1.0000 -0.646573 -17.5942 63 1.0000 -0.641786 -17.4639 64 1.0000 -0.637530 -17.3481 65 1.0000 -0.618520 -16.8308 66 1.0000 -0.611856 -16.6495 67 1.0000 -0.606918 -16.5151 68 1.0000 -0.604190 -16.4408 69 1.0000 -0.582522 -15.8512 70 1.0000 -0.553094 -15.0504 71 1.0000 -0.544123 -14.8063 72 1.0000 -0.540399 -14.7050 73 1.0000 -0.531424 -14.4608 74 1.0000 -0.524067 -14.2606 75 1.0000 -0.515368 -14.0239 76 1.0000 -0.510118 -13.8810 77 1.0000 -0.507199 -13.8016 78 1.0000 -0.505201 -13.7472 79 1.0000 -0.499265 -13.5857 80 1.0000 -0.494416 -13.4537 81 1.0000 -0.482069 -13.1178 82 1.0000 -0.475859 -12.9488 83 1.0000 -0.474978 -12.9248 84 1.0000 -0.472770 -12.8647 85 1.0000 -0.466174 -12.6852 86 1.0000 -0.460712 -12.5366 87 1.0000 -0.455283 -12.3889 88 1.0000 -0.450105 -12.2480 89 1.0000 -0.449883 -12.2419 90 1.0000 -0.446514 -12.1503 91 1.0000 -0.444496 -12.0954 92 1.0000 -0.439856 -11.9691 93 1.0000 -0.438117 -11.9218 94 1.0000 -0.433172 -11.7872 95 1.0000 -0.429142 -11.6775 96 1.0000 -0.426974 -11.6186 97 1.0000 -0.419411 -11.4127 98 1.0000 -0.418671 -11.3926 99 1.0000 -0.410215 -11.1625 100 1.0000 -0.409572 -11.1450 101 1.0000 -0.406425 -11.0594 102 1.0000 -0.401764 -10.9326 103 1.0000 -0.393235 -10.7005 104 1.0000 -0.385488 -10.4897 105 1.0000 -0.379247 -10.3198 106 1.0000 -0.371668 -10.1136 107 1.0000 -0.370384 -10.0787 108 1.0000 -0.369619 -10.0578 109 1.0000 -0.359482 -9.7820 110 1.0000 -0.356288 -9.6951 111 1.0000 -0.345709 -9.4072 112 1.0000 -0.344597 -9.3770 113 1.0000 -0.333362 -9.0712 114 1.0000 -0.330445 -8.9919 115 1.0000 -0.326534 -8.8854 116 1.0000 -0.319123 -8.6838 117 1.0000 -0.314029 -8.5452 118 1.0000 -0.313221 -8.5232 119 1.0000 -0.311005 -8.4629 120 1.0000 -0.304798 -8.2940 121 1.0000 -0.295634 -8.0446 122 1.0000 -0.294475 -8.0131 123 1.0000 -0.284016 -7.7285 124 1.0000 -0.277903 -7.5621 125 1.0000 -0.271977 -7.4009 126 1.0000 -0.255958 -6.9650 127 1.0000 -0.226284 -6.1575 128 1.0000 -0.190291 -5.1781 129 1.0000 -0.173579 -4.7233 130 0.0000 -0.117747 -3.2041 131 0.0000 -0.098524 -2.6810 132 0.0000 -0.086208 -2.3458 133 0.0000 -0.079233 -2.1560 134 0.0000 -0.071542 -1.9468 135 0.0000 -0.067332 -1.8322 136 0.0000 -0.062407 -1.6982 137 0.0000 -0.059061 -1.6071 138 0.0000 -0.046785 -1.2731 139 0.0000 -0.014401 -0.3919 140 0.0000 -0.010247 -0.2788 141 0.0000 -0.001250 -0.0340 142 0.0000 0.007347 0.1999 143 0.0000 0.028703 0.7810 144 0.0000 0.033297 0.9061 145 0.0000 0.039837 1.0840 146 0.0000 0.040530 1.1029 147 0.0000 0.051115 1.3909 148 0.0000 0.053630 1.4593 149 0.0000 0.054941 1.4950 150 0.0000 0.058930 1.6036 151 0.0000 0.061400 1.6708 152 0.0000 0.068992 1.8774 153 0.0000 0.075853 2.0641 154 0.0000 0.077935 2.1207 155 0.0000 0.081926 2.2293 156 0.0000 0.083100 2.2613 157 0.0000 0.085436 2.3248 158 0.0000 0.087354 2.3770 159 0.0000 0.090962 2.4752 160 0.0000 0.092622 2.5204 161 0.0000 0.097000 2.6395 162 0.0000 0.106877 2.9083 163 0.0000 0.108331 2.9478 164 0.0000 0.109984 2.9928 165 0.0000 0.113660 3.0928 166 0.0000 0.118219 3.2169 167 0.0000 0.120241 3.2719 168 0.0000 0.127165 3.4603 169 0.0000 0.130967 3.5638 170 0.0000 0.133102 3.6219 171 0.0000 0.137151 3.7321 172 0.0000 0.146714 3.9923 173 0.0000 0.151736 4.1290 174 0.0000 0.152064 4.1379 175 0.0000 0.153148 4.1674 176 0.0000 0.161987 4.4079 177 0.0000 0.170549 4.6409 178 0.0000 0.179820 4.8931 179 0.0000 0.180953 4.9240 180 0.0000 0.183931 5.0050 181 0.0000 0.187874 5.1123 182 0.0000 0.196259 5.3405 183 0.0000 0.199671 5.4333 184 0.0000 0.201578 5.4852 185 0.0000 0.209729 5.7070 186 0.0000 0.222512 6.0549 187 0.0000 0.226458 6.1622 188 0.0000 0.228605 6.2207 189 0.0000 0.232260 6.3201 190 0.0000 0.235569 6.4102 191 0.0000 0.239184 6.5085 192 0.0000 0.241898 6.5824 193 0.0000 0.249347 6.7851 194 0.0000 0.252347 6.8667 195 0.0000 0.258251 7.0274 196 0.0000 0.263504 7.1703 197 0.0000 0.264184 7.1888 198 0.0000 0.268634 7.3099 199 0.0000 0.270980 7.3737 200 0.0000 0.271140 7.3781 201 0.0000 0.279424 7.6035 202 0.0000 0.289402 7.8750 203 0.0000 0.290663 7.9093 204 0.0000 0.294333 8.0092 205 0.0000 0.303106 8.2479 206 0.0000 0.309402 8.4193 207 0.0000 0.313039 8.5182 208 0.0000 0.326032 8.8718 209 0.0000 0.326115 8.8740 210 0.0000 0.328599 8.9416 211 0.0000 0.334246 9.0953 212 0.0000 0.340021 9.2524 213 0.0000 0.347370 9.4524 214 0.0000 0.355710 9.6794 215 0.0000 0.358626 9.7587 216 0.0000 0.362682 9.8691 217 0.0000 0.364936 9.9304 218 0.0000 0.376929 10.2568 219 0.0000 0.380240 10.3469 220 0.0000 0.381663 10.3856 221 0.0000 0.385639 10.4938 222 0.0000 0.392767 10.6877 223 0.0000 0.396693 10.7946 224 0.0000 0.399540 10.8720 225 0.0000 0.404224 10.9995 226 0.0000 0.406065 11.0496 227 0.0000 0.408770 11.1232 228 0.0000 0.416518 11.3340 229 0.0000 0.418198 11.3798 230 0.0000 0.419059 11.4032 231 0.0000 0.419438 11.4135 232 0.0000 0.425934 11.5903 233 0.0000 0.428826 11.6689 234 0.0000 0.430224 11.7070 235 0.0000 0.437092 11.8939 236 0.0000 0.439191 11.9510 237 0.0000 0.439645 11.9633 238 0.0000 0.441347 12.0097 239 0.0000 0.444251 12.0887 240 0.0000 0.445994 12.1361 241 0.0000 0.448609 12.2073 242 0.0000 0.450138 12.2489 243 0.0000 0.453888 12.3509 244 0.0000 0.457772 12.4566 245 0.0000 0.462610 12.5883 246 0.0000 0.466333 12.6896 247 0.0000 0.468451 12.7472 248 0.0000 0.473540 12.8857 249 0.0000 0.482603 13.1323 250 0.0000 0.487671 13.2702 251 0.0000 0.493783 13.4365 252 0.0000 0.503324 13.6961 253 0.0000 0.504303 13.7228 254 0.0000 0.507295 13.8042 255 0.0000 0.508969 13.8497 256 0.0000 0.512119 13.9355 257 0.0000 0.519161 14.1271 258 0.0000 0.523827 14.2540 259 0.0000 0.524370 14.2688 260 0.0000 0.530803 14.4439 261 0.0000 0.532382 14.4868 262 0.0000 0.535428 14.5697 263 0.0000 0.542837 14.7714 264 0.0000 0.546457 14.8699 265 0.0000 0.552453 15.0330 266 0.0000 0.554451 15.0874 267 0.0000 0.560991 15.2653 268 0.0000 0.570346 15.5199 269 0.0000 0.572241 15.5715 270 0.0000 0.573075 15.5942 271 0.0000 0.579835 15.7781 272 0.0000 0.583630 15.8814 273 0.0000 0.589916 16.0524 274 0.0000 0.591330 16.0909 275 0.0000 0.597788 16.2666 276 0.0000 0.600468 16.3396 277 0.0000 0.602248 16.3880 278 0.0000 0.603412 16.4197 279 0.0000 0.608392 16.5552 280 0.0000 0.616215 16.7681 281 0.0000 0.618995 16.8437 282 0.0000 0.622675 16.9439 283 0.0000 0.626948 17.0601 284 0.0000 0.629492 17.1293 285 0.0000 0.633657 17.2427 286 0.0000 0.635297 17.2873 287 0.0000 0.637061 17.3353 288 0.0000 0.639727 17.4079 289 0.0000 0.641866 17.4661 290 0.0000 0.645522 17.5655 291 0.0000 0.646758 17.5992 292 0.0000 0.648799 17.6547 293 0.0000 0.655103 17.8263 294 0.0000 0.655711 17.8428 295 0.0000 0.656092 17.8532 296 0.0000 0.663335 18.0502 297 0.0000 0.664499 18.0819 298 0.0000 0.667283 18.1577 299 0.0000 0.671722 18.2785 300 0.0000 0.674135 18.3441 301 0.0000 0.676587 18.4109 302 0.0000 0.678562 18.4646 303 0.0000 0.681507 18.5447 304 0.0000 0.685439 18.6517 305 0.0000 0.689662 18.7666 306 0.0000 0.691613 18.8198 307 0.0000 0.695388 18.9225 308 0.0000 0.697965 18.9926 309 0.0000 0.701774 19.0962 310 0.0000 0.703955 19.1556 311 0.0000 0.709790 19.3144 312 0.0000 0.716715 19.5028 313 0.0000 0.719179 19.5699 314 0.0000 0.720762 19.6129 315 0.0000 0.722427 19.6582 316 0.0000 0.725178 19.7331 317 0.0000 0.731000 19.8915 318 0.0000 0.734384 19.9836 319 0.0000 0.740021 20.1370 320 0.0000 0.742925 20.2160 321 0.0000 0.747071 20.3288 322 0.0000 0.748764 20.3749 323 0.0000 0.756064 20.5735 324 0.0000 0.761493 20.7213 325 0.0000 0.766302 20.8521 326 0.0000 0.770185 20.9578 327 0.0000 0.771118 20.9832 328 0.0000 0.775036 21.0898 329 0.0000 0.778900 21.1950 330 0.0000 0.781257 21.2591 331 0.0000 0.788419 21.4540 332 0.0000 0.793534 21.5932 333 0.0000 0.795673 21.6514 334 0.0000 0.803246 21.8574 335 0.0000 0.808361 21.9966 336 0.0000 0.818760 22.2796 337 0.0000 0.827467 22.5165 338 0.0000 0.830874 22.6092 339 0.0000 0.843685 22.9578 340 0.0000 0.848979 23.1019 341 0.0000 0.857450 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2.9078 163 0.0000 0.108483 2.9520 164 0.0000 0.110239 2.9998 165 0.0000 0.113874 3.0987 166 0.0000 0.118111 3.2140 167 0.0000 0.120343 3.2747 168 0.0000 0.126928 3.4539 169 0.0000 0.130764 3.5583 170 0.0000 0.133304 3.6274 171 0.0000 0.136975 3.7273 172 0.0000 0.146878 3.9968 173 0.0000 0.151857 4.1322 174 0.0000 0.152089 4.1386 175 0.0000 0.153687 4.1820 176 0.0000 0.162068 4.4101 177 0.0000 0.170687 4.6446 178 0.0000 0.180435 4.9099 179 0.0000 0.181505 4.9390 180 0.0000 0.184010 5.0072 181 0.0000 0.188130 5.1193 182 0.0000 0.196647 5.3510 183 0.0000 0.199993 5.4421 184 0.0000 0.201873 5.4932 185 0.0000 0.209887 5.7113 186 0.0000 0.222859 6.0643 187 0.0000 0.226889 6.1740 188 0.0000 0.228984 6.2310 189 0.0000 0.233232 6.3466 190 0.0000 0.235380 6.4050 191 0.0000 0.239422 6.5150 192 0.0000 0.241966 6.5842 193 0.0000 0.249754 6.7962 194 0.0000 0.252823 6.8797 195 0.0000 0.259192 7.0530 196 0.0000 0.263711 7.1759 197 0.0000 0.264285 7.1916 198 0.0000 0.268771 7.3136 199 0.0000 0.271059 7.3759 200 0.0000 0.271384 7.3847 201 0.0000 0.279787 7.6134 202 0.0000 0.290373 7.9014 203 0.0000 0.291978 7.9451 204 0.0000 0.294389 8.0107 205 0.0000 0.303155 8.2493 206 0.0000 0.309223 8.4144 207 0.0000 0.312999 8.5171 208 0.0000 0.326611 8.8875 209 0.0000 0.327343 8.9074 210 0.0000 0.328864 8.9488 211 0.0000 0.334493 9.1020 212 0.0000 0.340557 9.2670 213 0.0000 0.348163 9.4740 214 0.0000 0.356259 9.6943 215 0.0000 0.358949 9.7675 216 0.0000 0.363525 9.8920 217 0.0000 0.365171 9.9368 218 0.0000 0.377665 10.2768 219 0.0000 0.381314 10.3761 220 0.0000 0.383255 10.4289 221 0.0000 0.386642 10.5211 222 0.0000 0.393191 10.6993 223 0.0000 0.397012 10.8032 224 0.0000 0.399681 10.8759 225 0.0000 0.404446 11.0055 226 0.0000 0.406485 11.0610 227 0.0000 0.409614 11.1462 228 0.0000 0.416681 11.3385 229 0.0000 0.418478 11.3874 230 0.0000 0.419282 11.4093 231 0.0000 0.419682 11.4201 232 0.0000 0.426031 11.5929 233 0.0000 0.429485 11.6869 234 0.0000 0.430472 11.7138 235 0.0000 0.437093 11.8939 236 0.0000 0.439193 11.9511 237 0.0000 0.439700 11.9648 238 0.0000 0.441913 12.0251 239 0.0000 0.444343 12.0912 240 0.0000 0.446303 12.1445 241 0.0000 0.448600 12.2070 242 0.0000 0.450153 12.2493 243 0.0000 0.453886 12.3509 244 0.0000 0.458051 12.4642 245 0.0000 0.463157 12.6031 246 0.0000 0.466448 12.6927 247 0.0000 0.468474 12.7478 248 0.0000 0.473545 12.8858 249 0.0000 0.482541 13.1306 250 0.0000 0.488047 13.2804 251 0.0000 0.494326 13.4513 252 0.0000 0.504009 13.7148 253 0.0000 0.504765 13.7354 254 0.0000 0.507493 13.8096 255 0.0000 0.509359 13.8604 256 0.0000 0.512597 13.9485 257 0.0000 0.519604 14.1392 258 0.0000 0.523969 14.2579 259 0.0000 0.524236 14.2652 260 0.0000 0.531295 14.4573 261 0.0000 0.533052 14.5051 262 0.0000 0.535497 14.5716 263 0.0000 0.542819 14.7709 264 0.0000 0.546739 14.8775 265 0.0000 0.552716 15.0402 266 0.0000 0.554420 15.0865 267 0.0000 0.562633 15.3100 268 0.0000 0.570687 15.5292 269 0.0000 0.572562 15.5802 270 0.0000 0.573388 15.6027 271 0.0000 0.580095 15.7852 272 0.0000 0.583963 15.8904 273 0.0000 0.590165 16.0592 274 0.0000 0.591870 16.1056 275 0.0000 0.597818 16.2674 276 0.0000 0.600620 16.3437 277 0.0000 0.603011 16.4088 278 0.0000 0.604886 16.4598 279 0.0000 0.610297 16.6070 280 0.0000 0.616118 16.7654 281 0.0000 0.619310 16.8523 282 0.0000 0.623378 16.9630 283 0.0000 0.627268 17.0688 284 0.0000 0.629624 17.1329 285 0.0000 0.634036 17.2530 286 0.0000 0.635697 17.2982 287 0.0000 0.637659 17.3516 288 0.0000 0.639979 17.4147 289 0.0000 0.642077 17.4718 290 0.0000 0.645827 17.5738 291 0.0000 0.648630 17.6501 292 0.0000 0.650238 17.6939 293 0.0000 0.655234 17.8298 294 0.0000 0.655801 17.8452 295 0.0000 0.656209 17.8564 296 0.0000 0.663492 18.0545 297 0.0000 0.664702 18.0875 298 0.0000 0.667202 18.1555 299 0.0000 0.672410 18.2972 300 0.0000 0.674418 18.3518 301 0.0000 0.676794 18.4165 302 0.0000 0.679306 18.4849 303 0.0000 0.682163 18.5626 304 0.0000 0.685699 18.6588 305 0.0000 0.689738 18.7687 306 0.0000 0.691739 18.8232 307 0.0000 0.696127 18.9426 308 0.0000 0.698289 19.0014 309 0.0000 0.701931 19.1005 310 0.0000 0.704415 19.1681 311 0.0000 0.709957 19.3189 312 0.0000 0.717071 19.5125 313 0.0000 0.719456 19.5774 314 0.0000 0.721045 19.6206 315 0.0000 0.722804 19.6685 316 0.0000 0.725319 19.7369 317 0.0000 0.731922 19.9166 318 0.0000 0.734754 19.9937 319 0.0000 0.740201 20.1419 320 0.0000 0.743662 20.2361 321 0.0000 0.747612 20.3436 322 0.0000 0.749347 20.3908 323 0.0000 0.756299 20.5800 324 0.0000 0.761725 20.7276 325 0.0000 0.766550 20.8589 326 0.0000 0.771070 20.9819 327 0.0000 0.771789 21.0015 328 0.0000 0.775481 21.1019 329 0.0000 0.779412 21.2089 330 0.0000 0.781531 21.2665 331 0.0000 0.789037 21.4708 332 0.0000 0.794202 21.6113 333 0.0000 0.796464 21.6729 334 0.0000 0.803955 21.8767 335 0.0000 0.808772 22.0078 336 0.0000 0.819338 22.2953 337 0.0000 0.828740 22.5511 338 0.0000 0.831396 22.6234 339 0.0000 0.844853 22.9896 340 0.0000 0.850218 23.1356 341 0.0000 0.858442 23.3594 342 0.0000 0.859132 23.3782 343 0.0000 0.868261 23.6266 344 0.0000 0.875263 23.8171 345 0.0000 0.888991 24.1907 346 0.0000 0.890759 24.2388 347 0.0000 0.900906 24.5149 348 0.0000 0.901349 24.5269 349 0.0000 0.903163 24.5763 350 0.0000 0.906171 24.6582 351 0.0000 0.917315 24.9614 352 0.0000 0.923567 25.1315 353 0.0000 0.934844 25.4384 354 0.0000 0.940489 25.5920 355 0.0000 0.949195 25.8289 356 0.0000 0.961350 26.1597 357 0.0000 0.973165 26.4812 358 0.0000 0.982327 26.7305 359 0.0000 0.985631 26.8204 360 0.0000 0.992976 27.0202 361 0.0000 1.005490 27.3608 362 0.0000 1.015938 27.6451 363 0.0000 1.024479 27.8775 364 0.0000 1.029211 28.0063 365 0.0000 1.044651 28.4264 366 0.0000 1.055663 28.7261 367 0.0000 1.062066 28.9003 368 0.0000 1.072076 29.1727 369 0.0000 1.079732 29.3810 370 0.0000 1.088685 29.6246 371 0.0000 1.089503 29.6469 372 0.0000 1.098358 29.8878 373 0.0000 1.101613 29.9764 374 0.0000 1.113170 30.2909 375 0.0000 1.122052 30.5326 376 0.0000 1.127552 30.6822 377 0.0000 1.143753 31.1231 378 0.0000 1.156649 31.4740 379 0.0000 1.171320 31.8732 380 0.0000 1.173998 31.9461 381 0.0000 1.191175 32.4135 382 0.0000 1.197088 32.5744 383 0.0000 1.210614 32.9425 384 0.0000 1.215862 33.0853 385 0.0000 1.234558 33.5940 386 0.0000 1.242109 33.7995 387 0.0000 1.249113 33.9901 388 0.0000 1.253798 34.1176 389 0.0000 1.258672 34.2502 390 0.0000 1.266626 34.4666 391 0.0000 1.268198 34.5094 392 0.0000 1.273609 34.6567 393 0.0000 1.290122 35.1060 394 0.0000 1.298518 35.3345 395 0.0000 1.302981 35.4559 396 0.0000 1.313700 35.7476 397 0.0000 1.315062 35.7846 398 0.0000 1.323545 36.0155 399 0.0000 1.332099 36.2483 400 0.0000 1.337044 36.3828 401 0.0000 1.346585 36.6424 402 0.0000 1.348800 36.7027 403 0.0000 1.349831 36.7308 404 0.0000 1.363137 37.0928 405 0.0000 1.367348 37.2074 406 0.0000 1.374736 37.4085 407 0.0000 1.381328 37.5878 408 0.0000 1.385982 37.7145 409 0.0000 1.388364 37.7793 410 0.0000 1.391200 37.8565 411 0.0000 1.395202 37.9654 412 0.0000 1.402709 38.1697 413 0.0000 1.408662 38.3316 414 0.0000 1.414413 38.4881 415 0.0000 1.416876 38.5552 416 0.0000 1.419312 38.6214 417 0.0000 1.423186 38.7269 418 0.0000 1.433097 38.9966 419 0.0000 1.444077 39.2953 420 0.0000 1.451354 39.4933 421 0.0000 1.462942 39.8087 422 0.0000 1.483656 40.3723 423 0.0000 1.496081 40.7104 424 0.0000 1.499801 40.8116 425 0.0000 1.509025 41.0627 426 0.0000 1.519313 41.3426 427 0.0000 1.527880 41.5757 428 0.0000 1.536098 41.7993 429 0.0000 1.541372 41.9429 430 0.0000 1.544295 42.0224 431 0.0000 1.575038 42.8590 432 0.0000 1.578347 42.9490 433 0.0000 1.586853 43.1805 434 0.0000 1.593929 43.3730 435 0.0000 1.608611 43.7725 436 0.0000 1.619985 44.0820 437 0.0000 1.623511 44.1780 438 0.0000 1.636679 44.5363 439 0.0000 1.653843 45.0033 440 0.0000 1.659779 45.1649 441 0.0000 1.666058 45.3357 442 0.0000 1.679157 45.6922 443 0.0000 1.689007 45.9602 444 0.0000 1.691475 46.0274 445 0.0000 1.697293 46.1857 446 0.0000 1.702997 46.3409 447 0.0000 1.721973 46.8573 448 0.0000 1.728559 47.0365 449 0.0000 1.736468 47.2517 450 0.0000 1.745639 47.5013 451 0.0000 1.755253 47.7629 452 0.0000 1.757296 47.8185 453 0.0000 1.761496 47.9327 454 0.0000 1.772925 48.2437 455 0.0000 1.779019 48.4096 456 0.0000 1.780678 48.4547 457 0.0000 1.792156 48.7671 458 0.0000 1.796663 48.8897 459 0.0000 1.818796 49.4920 460 0.0000 1.820656 49.5426 461 0.0000 1.824657 49.6514 462 0.0000 1.841938 50.1217 463 0.0000 1.842779 50.1446 464 0.0000 1.847736 50.2794 465 0.0000 1.852458 50.4079 466 0.0000 1.858338 50.5679 467 0.0000 1.867525 50.8179 468 0.0000 1.874012 50.9944 469 0.0000 1.876044 51.0497 470 0.0000 1.894825 51.5608 471 0.0000 1.897225 51.6261 472 0.0000 1.902241 51.7626 473 0.0000 1.910392 51.9844 474 0.0000 1.917212 52.1700 475 0.0000 1.918496 52.2049 476 0.0000 1.935222 52.6601 477 0.0000 1.941816 52.8395 478 0.0000 1.943420 52.8832 479 0.0000 1.960383 53.3447 480 0.0000 1.966751 53.5180 481 0.0000 1.970564 53.6218 482 0.0000 1.980713 53.8979 483 0.0000 1.984330 53.9964 484 0.0000 1.989331 54.1324 485 0.0000 1.989998 54.1506 486 0.0000 2.007189 54.6184 487 0.0000 2.009107 54.6706 488 0.0000 2.019592 54.9559 489 0.0000 2.024988 55.1027 490 0.0000 2.032006 55.2937 491 0.0000 2.042514 55.5796 492 0.0000 2.055818 55.9416 493 0.0000 2.062858 56.1332 494 0.0000 2.067409 56.2571 495 0.0000 2.069271 56.3077 496 0.0000 2.081849 56.6500 497 0.0000 2.089309 56.8530 498 0.0000 2.100890 57.1681 499 0.0000 2.104253 57.2596 500 0.0000 2.112957 57.4965 501 0.0000 2.118367 57.6437 502 0.0000 2.124842 57.8199 503 0.0000 2.138466 58.1906 504 0.0000 2.140852 58.2556 505 0.0000 2.145995 58.3955 506 0.0000 2.150673 58.5228 507 0.0000 2.159044 58.7506 508 0.0000 2.165959 58.9387 509 0.0000 2.167277 58.9746 510 0.0000 2.169787 59.0429 511 0.0000 2.176625 59.2290 512 0.0000 2.182842 59.3981 513 0.0000 2.185592 59.4730 514 0.0000 2.199184 59.8428 515 0.0000 2.204530 59.9883 516 0.0000 2.211438 60.1763 517 0.0000 2.220090 60.4117 518 0.0000 2.222641 60.4811 519 0.0000 2.230877 60.7052 520 0.0000 2.248660 61.1891 521 0.0000 2.255660 61.3796 522 0.0000 2.263100 61.5821 523 0.0000 2.278685 62.0062 524 0.0000 2.292286 62.3763 525 0.0000 2.301812 62.6355 526 0.0000 2.312980 62.9394 527 0.0000 2.316860 63.0450 528 0.0000 2.321908 63.1823 529 0.0000 2.339822 63.6698 530 0.0000 2.345343 63.8200 531 0.0000 2.347831 63.8877 532 0.0000 2.360069 64.2207 533 0.0000 2.364957 64.3538 534 0.0000 2.366535 64.3967 535 0.0000 2.379504 64.7496 536 0.0000 2.389452 65.0203 537 0.0000 2.393965 65.1431 538 0.0000 2.395929 65.1965 539 0.0000 2.415214 65.7213 540 0.0000 2.424282 65.9681 541 0.0000 2.432737 66.1982 542 0.0000 2.441733 66.4429 543 0.0000 2.444864 66.5281 544 0.0000 2.447636 66.6036 545 0.0000 2.453074 66.7515 546 0.0000 2.457930 66.8837 547 0.0000 2.463435 67.0335 548 0.0000 2.472529 67.2809 549 0.0000 2.488408 67.7130 550 0.0000 2.497516 67.9609 551 0.0000 2.528196 68.7957 552 0.0000 2.529110 68.8206 553 0.0000 2.535076 68.9829 554 0.0000 2.546176 69.2850 555 0.0000 2.548375 69.3448 556 0.0000 2.559857 69.6573 557 0.0000 2.574385 70.0526 558 0.0000 2.579213 70.1840 559 0.0000 2.583481 70.3001 560 0.0000 2.588879 70.4470 561 0.0000 2.595062 70.6152 562 0.0000 2.607285 70.9478 563 0.0000 2.610049 71.0230 564 0.0000 2.623301 71.3836 565 0.0000 2.640027 71.8388 566 0.0000 2.647891 72.0528 567 0.0000 2.652738 72.1847 568 0.0000 2.656328 72.2823 569 0.0000 2.680764 72.9473 570 0.0000 2.698849 73.4394 571 0.0000 2.712715 73.8167 572 0.0000 2.737729 74.4974 573 0.0000 2.745989 74.7222 574 0.0000 2.756954 75.0205 575 0.0000 2.760131 75.1070 576 0.0000 2.771528 75.4171 577 0.0000 2.774007 75.4846 578 0.0000 2.792287 75.9820 579 0.0000 2.799154 76.1688 580 0.0000 2.799967 76.1910 581 0.0000 2.812210 76.5241 582 0.0000 2.813649 76.5633 583 0.0000 2.830807 77.0302 584 0.0000 2.842748 77.3551 585 0.0000 2.844874 77.4130 586 0.0000 2.885679 78.5233 587 0.0000 2.923130 79.5424 588 0.0000 2.943240 80.0896 589 0.0000 2.969604 80.8070 590 0.0000 2.990306 81.3704 591 0.0000 2.993260 81.4508 592 0.0000 3.054979 83.1302 593 0.0000 3.070331 83.5479 594 0.0000 3.088584 84.0446 595 0.0000 3.117581 84.8337 596 0.0000 3.121121 84.9300 597 0.0000 3.128692 85.1360 598 0.0000 3.170566 86.2755 599 0.0000 3.208197 87.2995 600 0.0000 3.255439 88.5850 601 0.0000 3.312075 90.1261 602 0.0000 3.325580 90.4936 603 0.0000 3.354608 91.2835 604 0.0000 3.401324 92.5547 605 0.0000 3.458721 94.1166 606 0.0000 3.491453 95.0073 607 0.0000 3.518286 95.7374 608 0.0000 3.526733 95.9673 609 0.0000 3.530186 96.0613 610 0.0000 3.606883 98.1483 611 0.0000 3.700052 100.6835 612 0.0000 3.710571 100.9698 613 0.0000 3.739268 101.7507 614 0.0000 3.742632 101.8422 615 0.0000 3.780222 102.8651 616 0.0000 3.803865 103.5084 617 0.0000 3.830716 104.2391 618 0.0000 3.859104 105.0116 619 0.0000 3.898796 106.0916 620 0.0000 3.908424 106.3536 621 0.0000 4.050970 110.2325 622 0.0000 4.064165 110.5915 623 0.0000 4.088759 111.2608 624 0.0000 4.096425 111.4694 625 0.0000 4.127472 112.3142 626 0.0000 4.140387 112.6657 627 0.0000 4.141698 112.7013 628 0.0000 4.153976 113.0354 629 0.0000 4.168422 113.4285 630 0.0000 4.177206 113.6675 631 0.0000 4.187060 113.9357 632 0.0000 4.206239 114.4576 633 0.0000 4.216709 114.7425 634 0.0000 4.218865 114.8011 635 0.0000 4.238256 115.3288 636 0.0000 4.246837 115.5623 637 0.0000 4.251505 115.6893 638 0.0000 4.260989 115.9474 639 0.0000 4.368657 118.8772 640 0.0000 4.432397 120.6116 641 0.0000 4.433816 120.6503 642 0.0000 4.441842 120.8687 643 0.0000 4.447115 121.0122 644 0.0000 4.484021 122.0164 645 0.0000 4.491040 122.2074 646 0.0000 4.513136 122.8087 647 0.0000 4.567202 124.2799 648 0.0000 4.593456 124.9943 649 0.0000 4.602074 125.2288 650 0.0000 4.620294 125.7246 651 0.0000 4.625699 125.8717 652 0.0000 4.638038 126.2074 653 0.0000 4.648297 126.4866 654 0.0000 4.666071 126.9702 655 0.0000 4.684016 127.4585 656 0.0000 4.688792 127.5885 657 0.0000 4.705159 128.0339 658 0.0000 4.746771 129.1662 659 0.0000 4.753635 129.3530 660 0.0000 4.767825 129.7391 661 0.0000 4.783001 130.1521 662 0.0000 4.797086 130.5353 663 0.0000 4.824054 131.2692 664 0.0000 4.845889 131.8633 665 0.0000 4.858839 132.2157 666 0.0000 4.881090 132.8212 667 0.0000 5.045381 137.2918 668 0.0000 5.064299 137.8066 669 0.0000 5.097092 138.6989 670 0.0000 5.131060 139.6232 671 0.0000 5.139495 139.8528 672 0.0000 5.160972 140.4372 673 0.0000 5.172741 140.7574 674 0.0000 5.183433 141.0484 675 0.0000 5.191603 141.2707 676 0.0000 5.193608 141.3252 677 0.0000 5.219888 142.0404 678 0.0000 5.224867 142.1759 679 0.0000 5.243530 142.6837 680 0.0000 5.278466 143.6344 681 0.0000 5.298723 144.1856 682 0.0000 5.308416 144.4494 683 0.0000 5.337113 145.2302 684 0.0000 5.460518 148.5883 685 0.0000 5.473333 148.9370 686 0.0000 5.589774 152.1055 687 0.0000 5.608692 152.6203 688 0.0000 5.941172 161.6675 689 0.0000 6.326273 172.1466 690 0.0000 6.460295 175.7936 691 0.0000 6.643639 180.7826 692 0.0000 6.690772 182.0652 693 0.0000 7.166982 195.0235 694 0.0000 28.962918 788.1211 695 0.0000 31.812754 865.6691 696 0.0000 31.817158 865.7889 697 0.0000 31.910980 868.3419 698 0.0000 31.998762 870.7306 699 0.0000 32.077989 872.8864 700 0.0000 43.632935 1187.3125 701 0.0000 95.099892 2587.7996 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Ru: 0.129704 0.597842 1 O : -0.628813 0.580554 2 N : -0.331998 -0.002530 3 N : -0.342283 -0.002559 4 N : -0.292527 -0.023600 5 N : -0.293745 -0.023462 6 N : -0.836207 -0.013818 7 C : 0.032293 -0.006300 8 C : -0.044295 -0.008026 9 C : -0.042254 -0.019948 10 C : -0.162249 0.004241 11 C : 0.283628 -0.021824 12 C : 0.292681 -0.022402 13 C : -0.163916 0.004394 14 C : -0.032991 -0.020240 15 C : -0.053658 -0.007839 16 C : 0.032305 -0.006439 17 H : 0.122345 0.001253 18 H : 0.110208 -0.000124 19 H : 0.153733 -0.000074 20 H : 0.114376 0.000607 21 H : 0.108688 -0.000134 22 H : 0.117918 0.001268 23 H : 0.118220 0.000600 24 H : 0.152465 -0.000055 25 C : 0.070907 -0.000971 26 C : -0.041566 0.000998 27 C : -0.028148 -0.004281 28 C : -0.151044 0.001566 29 C : 0.174333 -0.004334 30 C : 0.218398 0.002208 31 H : 0.129181 0.000247 32 H : 0.107130 -0.000168 33 H : 0.149024 -0.001033 34 H : 0.119616 0.000404 35 H : 0.171952 -0.000503 36 H : 0.141839 0.000464 37 C : -0.001028 -0.000614 38 C : 0.113822 -0.000227 39 H : 0.217363 0.000080 40 H : 0.220282 0.000104 41 N : -0.156701 -0.000062 42 C : 0.077960 -0.000058 43 C : -0.103836 0.000046 44 C : 0.040004 -0.000242 45 C : -0.119888 0.000184 46 H : 0.160114 -0.000022 47 H : 0.168624 -0.000002 48 H : 0.159188 0.000013 49 H : 0.349726 -0.000023 50 H : 0.188048 0.000001 51 C : 0.077523 -0.000596 52 C : -0.046462 0.000881 53 C : -0.018618 -0.003987 54 C : -0.154027 0.001468 55 C : 0.180613 -0.004196 56 C : 0.217772 0.002033 57 H : 0.106146 -0.000164 58 H : 0.119014 0.000406 59 H : 0.126316 0.000232 60 H : 0.148738 -0.000982 61 H : 0.146964 0.000214 62 H : 0.177093 -0.000469 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 1.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Rus : 2.643582 s : 2.643582 pz : 2.207212 p : 6.647209 px : 2.226874 py : 2.213124 dz2 : 0.825121 d : 6.488543 dxz : 1.570277 dyz : 1.548883 dx2y2 : 0.724123 dxy : 1.820140 f0 : 0.018410 f : 0.088400 f+1 : 0.018661 f-1 : 0.017914 f+2 : 0.004552 f-2 : 0.000537 f+3 : 0.015604 f-3 : 0.012723 g0 : 0.000647 g : 0.002561 g+1 : 0.000461 g-1 : 0.000441 g+2 : 0.000247 g-2 : 0.000042 g+3 : 0.000070 g-3 : 0.000048 g+4 : 0.000382 g-4 : 0.000224 1 O s : 3.920959 s : 3.920959 pz : 1.448943 p : 4.688685 px : 1.642159 py : 1.597582 dz2 : 0.006131 d : 0.018124 dxz : 0.005475 dyz : 0.005576 dx2y2 : 0.000535 dxy : 0.000408 f0 : 0.000384 f : 0.001045 f+1 : 0.000293 f-1 : 0.000299 f+2 : 0.000016 f-2 : 0.000035 f+3 : 0.000009 f-3 : 0.000009 2 N s : 3.489038 s : 3.489038 pz : 1.092290 p : 3.760978 px : 1.390780 py : 1.277908 dz2 : 0.017219 d : 0.077168 dxz : 0.018739 dyz : 0.016131 dx2y2 : 0.008219 dxy : 0.016860 f0 : 0.001073 f : 0.004814 f+1 : 0.000928 f-1 : 0.000963 f+2 : 0.000567 f-2 : 0.000576 f+3 : 0.000322 f-3 : 0.000385 3 N s : 3.491655 s : 3.491655 pz : 1.092338 p : 3.768565 px : 1.285121 py : 1.391107 dz2 : 0.017246 d : 0.077250 dxz : 0.016143 dyz : 0.018770 dx2y2 : 0.009319 dxy : 0.015772 f0 : 0.001080 f : 0.004813 f+1 : 0.000949 f-1 : 0.000928 f+2 : 0.000589 f-2 : 0.000566 f+3 : 0.000364 f-3 : 0.000336 4 N s : 3.482156 s : 3.482156 pz : 1.295299 p : 3.725631 px : 1.337603 py : 1.092728 dz2 : 0.005528 d : 0.079874 dxz : 0.017291 dyz : 0.015340 dx2y2 : 0.018681 dxy : 0.023035 f0 : 0.000952 f : 0.004866 f+1 : 0.000461 f-1 : 0.000552 f+2 : 0.000390 f-2 : 0.000563 f+3 : 0.000792 f-3 : 0.001157 5 N s : 3.483116 s : 3.483116 pz : 1.295281 p : 3.725930 px : 1.124241 py : 1.306407 dz2 : 0.005501 d : 0.079848 dxz : 0.015170 dyz : 0.017428 dx2y2 : 0.019306 dxy : 0.022442 f0 : 0.000952 f : 0.004852 f+1 : 0.000545 f-1 : 0.000465 f+2 : 0.000430 f-2 : 0.000519 f+3 : 0.001015 f-3 : 0.000926 6 N s : 3.535092 s : 3.535092 pz : 1.551372 p : 4.206397 px : 1.322264 py : 1.332761 dz2 : 0.012976 d : 0.091441 dxz : 0.017704 dyz : 0.017415 dx2y2 : 0.022525 dxy : 0.020820 f0 : 0.000524 f : 0.003276 f+1 : 0.000432 f-1 : 0.000407 f+2 : 0.000492 f-2 : 0.000263 f+3 : 0.000727 f-3 : 0.000431 7 C s : 3.259129 s : 3.259129 pz : 0.942441 p : 2.654436 px : 0.851436 py : 0.860559 dz2 : 0.004122 d : 0.054141 dxz : 0.007914 dyz : 0.004413 dx2y2 : 0.015711 dxy : 0.021982 8 C s : 3.221764 s : 3.221764 pz : 0.974924 p : 2.786920 px : 0.940123 py : 0.871872 dz2 : 0.003276 d : 0.035612 dxz : 0.005018 dyz : 0.003679 dx2y2 : 0.011137 dxy : 0.012501 9 C s : 3.220880 s : 3.220880 pz : 0.949077 p : 2.784840 px : 0.877064 py : 0.958699 dz2 : 0.003219 d : 0.036534 dxz : 0.002688 dyz : 0.006239 dx2y2 : 0.014052 dxy : 0.010336 10 C s : 3.313085 s : 3.313085 pz : 0.968755 p : 2.813750 px : 1.016829 py : 0.828165 dz2 : 0.003336 d : 0.035415 dxz : 0.005849 dyz : 0.003208 dx2y2 : 0.012656 dxy : 0.010365 11 C s : 2.976241 s : 2.976241 pz : 0.982932 p : 2.682190 px : 0.771869 py : 0.927390 dz2 : 0.003934 d : 0.057941 dxz : 0.007603 dyz : 0.008792 dx2y2 : 0.016795 dxy : 0.020817 12 C s : 2.972315 s : 2.972315 pz : 0.982398 p : 2.677114 px : 0.922843 py : 0.771873 dz2 : 0.003933 d : 0.057889 dxz : 0.009022 dyz : 0.007362 dx2y2 : 0.017969 dxy : 0.019603 13 C s : 3.318145 s : 3.318145 pz : 0.969642 p : 2.810353 px : 0.826011 py : 1.014700 dz2 : 0.003328 d : 0.035418 dxz : 0.002827 dyz : 0.006218 dx2y2 : 0.013451 dxy : 0.009593 14 C s : 3.219588 s : 3.219588 pz : 0.947238 p : 2.776875 px : 0.949713 py : 0.879924 dz2 : 0.003200 d : 0.036528 dxz : 0.006080 dyz : 0.002866 dx2y2 : 0.013386 dxy : 0.010997 15 C s : 3.221924 s : 3.221924 pz : 0.976654 p : 2.796132 px : 0.884247 py : 0.935231 dz2 : 0.003293 d : 0.035602 dxz : 0.004126 dyz : 0.004549 dx2y2 : 0.010323 dxy : 0.013311 16 C s : 3.262373 s : 3.262373 pz : 0.940894 p : 2.651149 px : 0.837182 py : 0.873073 dz2 : 0.004131 d : 0.054173 dxz : 0.003593 dyz : 0.008721 dx2y2 : 0.016948 dxy : 0.020780 17 H s : 0.877655 s : 0.877655 18 H s : 0.889792 s : 0.889792 19 H s : 0.846267 s : 0.846267 20 H s : 0.885624 s : 0.885624 21 H s : 0.891312 s : 0.891312 22 H s : 0.882082 s : 0.882082 23 H s : 0.881780 s : 0.881780 24 H s : 0.847535 s : 0.847535 25 C s : 3.254919 s : 3.254919 pz : 0.896236 p : 2.619886 px : 0.821552 py : 0.902098 dz2 : 0.013997 d : 0.054287 dxz : 0.022236 dyz : 0.004716 dx2y2 : 0.006150 dxy : 0.007187 26 C s : 3.227913 s : 3.227913 pz : 0.873855 p : 2.778376 px : 0.932903 py : 0.971618 dz2 : 0.009382 d : 0.035277 dxz : 0.012596 dyz : 0.003695 dx2y2 : 0.005014 dxy : 0.004590 27 C s : 3.222790 s : 3.222790 pz : 0.966173 p : 2.768642 px : 0.885277 py : 0.917192 dz2 : 0.010775 d : 0.036715 dxz : 0.010368 dyz : 0.006356 dx2y2 : 0.006222 dxy : 0.002994 28 C s : 3.346827 s : 3.346827 pz : 0.802900 p : 2.769293 px : 0.985566 py : 0.980827 dz2 : 0.010770 d : 0.034924 dxz : 0.010364 dyz : 0.003198 dx2y2 : 0.005332 dxy : 0.005259 29 C s : 2.942940 s : 2.942940 pz : 1.051203 p : 2.822854 px : 0.823496 py : 0.948155 dz2 : 0.016693 d : 0.059874 dxz : 0.020893 dyz : 0.008588 dx2y2 : 0.006043 dxy : 0.007657 30 C s : 2.805066 s : 2.805066 pz : 1.087114 p : 2.927351 px : 0.801732 py : 1.038505 dz2 : 0.009361 d : 0.049184 dxz : 0.013876 dyz : 0.004720 dx2y2 : 0.014046 dxy : 0.007181 31 H s : 0.870819 s : 0.870819 32 H s : 0.892870 s : 0.892870 33 H s : 0.850976 s : 0.850976 34 H s : 0.880384 s : 0.880384 35 H s : 0.828048 s : 0.828048 36 H s : 0.858161 s : 0.858161 37 C s : 3.105034 s : 3.105034 pz : 0.863333 p : 2.847113 px : 0.989061 py : 0.994719 dz2 : 0.015969 d : 0.048881 dxz : 0.008554 dyz : 0.007057 dx2y2 : 0.010638 dxy : 0.006664 38 C s : 2.996322 s : 2.996322 pz : 0.984972 p : 2.832923 px : 0.914137 py : 0.933814 dz2 : 0.011946 d : 0.056933 dxz : 0.011402 dyz : 0.014492 dx2y2 : 0.010297 dxy : 0.008796 39 H s : 0.782637 s : 0.782637 40 H s : 0.779718 s : 0.779718 41 N s : 3.402544 s : 3.402544 pz : 1.145512 p : 3.725572 px : 1.319926 py : 1.260133 dz2 : 0.006004 d : 0.028585 dxz : 0.006704 dyz : 0.008765 dx2y2 : 0.003461 dxy : 0.003651 42 C s : 3.148650 s : 3.148650 pz : 0.851968 p : 2.722164 px : 0.913809 py : 0.956387 dz2 : 0.017731 d : 0.051226 dxz : 0.011321 dyz : 0.011701 dx2y2 : 0.003793 dxy : 0.006679 43 C s : 3.220730 s : 3.220730 pz : 0.956108 p : 2.848996 px : 0.940806 py : 0.952082 dz2 : 0.010080 d : 0.034110 dxz : 0.006372 dyz : 0.007628 dx2y2 : 0.004791 dxy : 0.005238 44 C s : 3.177776 s : 3.177776 pz : 0.960847 p : 2.745798 px : 0.884663 py : 0.900288 dz2 : 0.008740 d : 0.036422 dxz : 0.008027 dyz : 0.010137 dx2y2 : 0.004271 dxy : 0.005247 45 C s : 3.245200 s : 3.245200 pz : 0.940870 p : 2.841079 px : 0.945798 py : 0.954412 dz2 : 0.007483 d : 0.033609 dxz : 0.007869 dyz : 0.009563 dx2y2 : 0.003489 dxy : 0.005204 46 H s : 0.839886 s : 0.839886 47 H s : 0.831376 s : 0.831376 48 H s : 0.840812 s : 0.840812 49 H s : 0.650274 s : 0.650274 50 H s : 0.811952 s : 0.811952 51 C s : 3.253655 s : 3.253655 pz : 0.894925 p : 2.614519 px : 0.899045 py : 0.820550 dz2 : 0.013963 d : 0.054303 dxz : 0.005489 dyz : 0.021573 dx2y2 : 0.006303 dxy : 0.006975 52 C s : 3.229171 s : 3.229171 pz : 0.874526 p : 2.782009 px : 0.973553 py : 0.933930 dz2 : 0.009410 d : 0.035282 dxz : 0.003995 dyz : 0.012214 dx2y2 : 0.004997 dxy : 0.004666 53 C s : 3.217568 s : 3.217568 pz : 0.964806 p : 2.764314 px : 0.913237 py : 0.886271 dz2 : 0.010806 d : 0.036736 dxz : 0.006566 dyz : 0.010131 dx2y2 : 0.005547 dxy : 0.003687 54 C s : 3.346284 s : 3.346284 pz : 0.802910 p : 2.772865 px : 0.984133 py : 0.985822 dz2 : 0.010672 d : 0.034879 dxz : 0.003666 dyz : 0.009997 dx2y2 : 0.005273 dxy : 0.005270 55 C s : 2.942343 s : 2.942343 pz : 1.043412 p : 2.817149 px : 0.947649 py : 0.826089 dz2 : 0.016515 d : 0.059894 dxz : 0.009680 dyz : 0.020017 dx2y2 : 0.006517 dxy : 0.007165 56 C s : 2.807246 s : 2.807246 pz : 1.078480 p : 2.926113 px : 1.055179 py : 0.792454 dz2 : 0.008648 d : 0.048869 dxz : 0.006350 dyz : 0.012981 dx2y2 : 0.014716 dxy : 0.006173 57 H s : 0.893854 s : 0.893854 58 H s : 0.880986 s : 0.880986 59 H s : 0.873684 s : 0.873684 60 H s : 0.851262 s : 0.851262 61 H s : 0.853036 s : 0.853036 62 H s : 0.822907 s : 0.822907 SPIN 0 Rus : 0.011757 s : 0.011757 pz : -0.007284 p : 0.002295 px : 0.003325 py : 0.006253 dz2 : -0.004488 d : 0.579459 dxz : 0.254839 dyz : 0.297345 dx2y2 : 0.018362 dxy : 0.013401 f0 : 0.000124 f : 0.004355 f+1 : 0.001637 f-1 : 0.002045 f+2 : 0.000088 f-2 : 0.000011 f+3 : 0.000266 f-3 : 0.000185 g0 : -0.000031 g : -0.000024 g+1 : 0.000029 g-1 : 0.000040 g+2 : -0.000054 g-2 : -0.000010 g+3 : -0.000001 g-3 : 0.000004 g+4 : 0.000003 g-4 : -0.000005 1 O s : 0.015649 s : 0.015649 pz : 0.013145 p : 0.565641 px : 0.249871 py : 0.302626 dz2 : -0.000100 d : -0.000646 dxz : -0.000274 dyz : -0.000332 dx2y2 : 0.000016 dxy : 0.000043 f0 : -0.000053 f : -0.000090 f+1 : -0.000024 f-1 : -0.000028 f+2 : 0.000000 f-2 : 0.000003 f+3 : 0.000006 f-3 : 0.000006 2 N s : -0.000918 s : -0.000918 pz : 0.001495 p : -0.002370 px : -0.004813 py : 0.000948 dz2 : 0.000066 d : 0.000743 dxz : 0.000711 dyz : 0.000026 dx2y2 : 0.000091 dxy : -0.000151 f0 : 0.000010 f : 0.000014 f+1 : -0.000002 f-1 : -0.000001 f+2 : 0.000008 f-2 : 0.000002 f+3 : -0.000000 f-3 : -0.000002 3 N s : -0.000945 s : -0.000945 pz : 0.001586 p : -0.002372 px : 0.000587 py : -0.004545 dz2 : 0.000063 d : 0.000744 dxz : 0.000076 dyz : 0.000674 dx2y2 : 0.000039 dxy : -0.000107 f0 : 0.000009 f : 0.000014 f+1 : -0.000001 f-1 : -0.000002 f+2 : 0.000006 f-2 : 0.000003 f+3 : -0.000002 f-3 : -0.000000 4 N s : -0.000533 s : -0.000533 pz : -0.020439 p : -0.024147 px : -0.003864 py : 0.000156 dz2 : -0.000046 d : 0.001008 dxz : 0.001009 dyz : 0.000141 dx2y2 : 0.000039 dxy : -0.000135 f0 : 0.000029 f : 0.000072 f+1 : 0.000003 f-1 : 0.000008 f+2 : 0.000025 f-2 : 0.000005 f+3 : 0.000001 f-3 : -0.000001 5 N s : -0.000435 s : -0.000435 pz : -0.020254 p : -0.024050 px : -0.000353 py : -0.003443 dz2 : -0.000039 d : 0.000953 dxz : 0.000164 dyz : 0.000937 dx2y2 : 0.000008 dxy : -0.000117 f0 : 0.000029 f : 0.000071 f+1 : 0.000008 f-1 : 0.000004 f+2 : 0.000017 f-2 : 0.000012 f+3 : -0.000000 f-3 : 0.000001 6 N s : -0.003961 s : -0.003961 pz : -0.011566 p : -0.011561 px : -0.000127 py : 0.000132 dz2 : -0.000014 d : 0.001655 dxz : 0.000629 dyz : 0.000804 dx2y2 : 0.000230 dxy : 0.000006 f0 : 0.000003 f : 0.000049 f+1 : 0.000018 f-1 : 0.000022 f+2 : 0.000004 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000001 7 C s : -0.002077 s : -0.002077 pz : -0.004535 p : -0.003783 px : 0.000550 py : 0.000202 dz2 : 0.000007 d : -0.000441 dxz : -0.000294 dyz : -0.000103 dx2y2 : -0.000057 dxy : 0.000005 8 C s : -0.000125 s : -0.000125 pz : -0.008118 p : -0.007693 px : 0.000154 py : 0.000270 dz2 : 0.000020 d : -0.000208 dxz : -0.000130 dyz : -0.000098 dx2y2 : -0.000008 dxy : 0.000008 9 C s : -0.002304 s : -0.002304 pz : -0.016690 p : -0.017594 px : -0.000552 py : -0.000352 dz2 : 0.000041 d : -0.000049 dxz : 0.000009 dyz : -0.000098 dx2y2 : 0.000001 dxy : -0.000002 10 C s : 0.000676 s : 0.000676 pz : 0.002326 p : 0.003951 px : 0.001133 py : 0.000492 dz2 : -0.000002 d : -0.000386 dxz : -0.000305 dyz : -0.000082 dx2y2 : 0.000004 dxy : -0.000002 11 C s : -0.002765 s : -0.002765 pz : -0.018301 p : -0.018653 px : -0.000495 py : 0.000142 dz2 : 0.000027 d : -0.000406 dxz : 0.000023 dyz : -0.000429 dx2y2 : -0.000010 dxy : -0.000016 12 C s : -0.002882 s : -0.002882 pz : -0.018534 p : -0.019119 px : -0.000103 py : -0.000482 dz2 : 0.000031 d : -0.000401 dxz : -0.000402 dyz : -0.000002 dx2y2 : -0.000003 dxy : -0.000025 13 C s : 0.000707 s : 0.000707 pz : 0.002447 p : 0.004078 px : 0.000341 py : 0.001290 dz2 : -0.000001 d : -0.000390 dxz : -0.000045 dyz : -0.000345 dx2y2 : 0.000003 dxy : -0.000002 14 C s : -0.002342 s : -0.002342 pz : -0.016930 p : -0.017850 px : -0.000345 py : -0.000575 dz2 : 0.000042 d : -0.000048 dxz : -0.000100 dyz : 0.000010 dx2y2 : 0.000006 dxy : -0.000007 15 C s : -0.000097 s : -0.000097 pz : -0.008004 p : -0.007531 px : 0.000349 py : 0.000125 dz2 : 0.000020 d : -0.000211 dxz : -0.000131 dyz : -0.000100 dx2y2 : -0.000002 dxy : 0.000002 16 C s : -0.002080 s : -0.002080 pz : -0.004723 p : -0.003919 px : 0.000063 py : 0.000740 dz2 : 0.000006 d : -0.000440 dxz : -0.000061 dyz : -0.000332 dx2y2 : -0.000058 dxy : 0.000004 17 H s : 0.001253 s : 0.001253 18 H s : -0.000124 s : -0.000124 19 H s : -0.000074 s : -0.000074 20 H s : 0.000607 s : 0.000607 21 H s : -0.000134 s : -0.000134 22 H s : 0.001268 s : 0.001268 23 H s : 0.000600 s : 0.000600 24 H s : -0.000055 s : -0.000055 25 C s : -0.000913 s : -0.000913 pz : 0.003463 p : -0.000018 px : -0.000825 py : -0.002656 dz2 : -0.000022 d : -0.000040 dxz : -0.000020 dyz : 0.000012 dx2y2 : -0.000010 dxy : -0.000000 26 C s : 0.000183 s : 0.000183 pz : 0.000095 p : 0.000807 px : -0.000172 py : 0.000883 dz2 : -0.000001 d : 0.000008 dxz : 0.000062 dyz : -0.000015 dx2y2 : -0.000002 dxy : -0.000036 27 C s : -0.000572 s : -0.000572 pz : -0.000067 p : -0.003722 px : -0.000210 py : -0.003446 dz2 : 0.000001 d : 0.000014 dxz : -0.000002 dyz : 0.000005 dx2y2 : 0.000007 dxy : 0.000003 28 C s : 0.000354 s : 0.000354 pz : 0.000170 p : 0.001280 px : 0.000071 py : 0.001038 dz2 : -0.000002 d : -0.000068 dxz : -0.000006 dyz : -0.000009 dx2y2 : -0.000005 dxy : -0.000045 29 C s : -0.001058 s : -0.001058 pz : -0.000478 p : -0.003256 px : -0.000059 py : -0.002719 dz2 : -0.000015 d : -0.000020 dxz : -0.000014 dyz : 0.000009 dx2y2 : -0.000003 dxy : 0.000002 30 C s : 0.000578 s : 0.000578 pz : 0.000464 p : 0.001629 px : 0.001070 py : 0.000096 dz2 : 0.000016 d : 0.000001 dxz : -0.000010 dyz : 0.000013 dx2y2 : -0.000008 dxy : -0.000011 31 H s : 0.000247 s : 0.000247 32 H s : -0.000168 s : -0.000168 33 H s : -0.001033 s : -0.001033 34 H s : 0.000404 s : 0.000404 35 H s : -0.000503 s : -0.000503 36 H s : 0.000464 s : 0.000464 37 C s : -0.000380 s : -0.000380 pz : -0.000722 p : -0.000205 px : 0.000322 py : 0.000195 dz2 : -0.000020 d : -0.000029 dxz : -0.000006 dyz : -0.000003 dx2y2 : 0.000005 dxy : -0.000004 38 C s : -0.000037 s : -0.000037 pz : 0.000010 p : -0.000196 px : -0.000155 py : -0.000051 dz2 : 0.000000 d : 0.000006 dxz : 0.000003 dyz : 0.000002 dx2y2 : -0.000000 dxy : 0.000001 39 H s : 0.000080 s : 0.000080 40 H s : 0.000104 s : 0.000104 41 N s : 0.000002 s : 0.000002 pz : -0.000005 p : -0.000062 px : -0.000055 py : -0.000002 dz2 : -0.000000 d : -0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : 0.000000 42 C s : -0.000004 s : -0.000004 pz : 0.000005 p : -0.000052 px : -0.000036 py : -0.000022 dz2 : -0.000000 d : -0.000001 dxz : -0.000002 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 43 C s : 0.000008 s : 0.000008 pz : 0.000004 p : 0.000040 px : 0.000023 py : 0.000014 dz2 : -0.000000 d : -0.000002 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000002 dxy : -0.000000 44 C s : -0.000030 s : -0.000030 pz : -0.000024 p : -0.000213 px : -0.000116 py : -0.000073 dz2 : 0.000000 d : 0.000002 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 45 C s : 0.000035 s : 0.000035 pz : 0.000010 p : 0.000155 px : 0.000075 py : 0.000070 dz2 : 0.000000 d : -0.000005 dxz : -0.000001 dyz : -0.000002 dx2y2 : -0.000001 dxy : -0.000001 46 H s : -0.000022 s : -0.000022 47 H s : -0.000002 s : -0.000002 48 H s : 0.000013 s : 0.000013 49 H s : -0.000023 s : -0.000023 50 H s : 0.000001 s : 0.000001 51 C s : -0.000906 s : -0.000906 pz : 0.003590 p : 0.000356 px : -0.002369 py : -0.000866 dz2 : -0.000025 d : -0.000046 dxz : 0.000011 dyz : -0.000021 dx2y2 : -0.000010 dxy : -0.000001 52 C s : 0.000163 s : 0.000163 pz : 0.000084 p : 0.000704 px : 0.000771 py : -0.000151 dz2 : -0.000001 d : 0.000013 dxz : -0.000008 dyz : 0.000058 dx2y2 : -0.000008 dxy : -0.000028 53 C s : -0.000535 s : -0.000535 pz : -0.000047 p : -0.003464 px : -0.003086 py : -0.000331 dz2 : 0.000001 d : 0.000013 dxz : 0.000004 dyz : -0.000002 dx2y2 : 0.000006 dxy : 0.000004 54 C s : 0.000337 s : 0.000337 pz : 0.000162 p : 0.001195 px : 0.000925 py : 0.000108 dz2 : -0.000002 d : -0.000064 dxz : -0.000010 dyz : -0.000005 dx2y2 : -0.000011 dxy : -0.000036 55 C s : -0.001059 s : -0.001059 pz : -0.000448 p : -0.003116 px : -0.002447 py : -0.000222 dz2 : -0.000015 d : -0.000021 dxz : 0.000009 dyz : -0.000013 dx2y2 : -0.000001 dxy : 0.000000 56 C s : 0.000490 s : 0.000490 pz : 0.000423 p : 0.001560 px : 0.000002 py : 0.001135 dz2 : 0.000010 d : -0.000018 dxz : 0.000018 dyz : -0.000028 dx2y2 : -0.000007 dxy : -0.000010 57 H s : -0.000164 s : -0.000164 58 H s : 0.000406 s : 0.000406 59 H s : 0.000232 s : 0.000232 60 H s : -0.000982 s : -0.000982 61 H s : 0.000214 s : 0.000214 62 H s : -0.000469 s : -0.000469 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Ru: -0.346012 0.588259 1 O : -0.412464 0.550602 2 N : -0.528279 0.003414 3 N : -0.529367 0.003007 4 N : -0.520216 -0.022953 5 N : -0.520714 -0.023018 6 N : -0.699342 -0.002189 7 C : 0.198523 -0.004804 8 C : -0.099573 -0.008667 9 C : -0.092128 -0.017042 10 C : -0.081900 0.001374 11 C : 0.258441 -0.017590 12 C : 0.258432 -0.017839 13 C : -0.081748 0.001461 14 C : -0.090363 -0.017278 15 C : -0.101410 -0.008548 16 C : 0.199593 -0.004961 17 H : 0.154341 0.000600 18 H : 0.156503 -0.000049 19 H : 0.173133 0.000028 20 H : 0.156639 0.000278 21 H : 0.156036 -0.000055 22 H : 0.153378 0.000608 23 H : 0.157440 0.000275 24 H : 0.172432 0.000031 25 C : 0.215837 -0.000701 26 C : -0.097096 0.000608 27 C : -0.069509 -0.003372 28 C : -0.090227 0.000731 29 C : 0.262322 -0.002306 30 C : 0.072377 0.001828 31 H : 0.157064 0.000121 32 H : 0.159263 -0.000085 33 H : 0.179999 0.000014 34 H : 0.157948 0.000337 35 H : 0.177998 -0.000127 36 H : 0.160284 0.000402 37 C : 0.051398 0.000453 38 C : 0.054376 -0.000259 39 H : 0.183218 -0.000043 40 H : 0.179313 -0.000038 41 N : 0.046414 -0.000073 42 C : 0.012036 -0.000053 43 C : -0.093535 0.000023 44 C : -0.025588 -0.000191 45 C : -0.089317 0.000126 46 H : 0.173961 -0.000017 47 H : 0.176944 -0.000001 48 H : 0.173413 0.000007 49 H : 0.306146 -0.000022 50 H : 0.181360 0.000001 51 C : 0.215794 -0.000363 52 C : -0.098465 0.000551 53 C : -0.068050 -0.003136 54 C : -0.091228 0.000684 55 C : 0.264211 -0.002186 56 C : 0.073549 0.001664 57 H : 0.159047 -0.000084 58 H : 0.157648 0.000339 59 H : 0.156534 0.000115 60 H : 0.180205 0.000056 61 H : 0.162473 0.000217 62 H : 0.180511 -0.000164 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Rus : 2.235785 s : 2.235785 pz : 2.309408 p : 6.946919 px : 2.319777 py : 2.317735 dz2 : 1.063664 d : 6.944570 dxz : 1.579314 dyz : 1.560378 dx2y2 : 0.947217 dxy : 1.793998 f0 : 0.050238 f : 0.211884 f+1 : 0.041385 f-1 : 0.039456 f+2 : 0.009391 f-2 : 0.000763 f+3 : 0.039299 f-3 : 0.031353 g0 : 0.002026 g : 0.006853 g+1 : 0.001108 g-1 : 0.001058 g+2 : 0.000671 g-2 : 0.000109 g+3 : 0.000177 g-3 : 0.000116 g+4 : 0.000942 g-4 : 0.000646 1 O s : 3.678311 s : 3.678311 pz : 1.497073 p : 4.685326 px : 1.616051 py : 1.572203 dz2 : 0.017068 d : 0.046003 dxz : 0.013740 dyz : 0.013518 dx2y2 : 0.000625 dxy : 0.001052 f0 : 0.001051 f : 0.002824 f+1 : 0.000810 f-1 : 0.000804 f+2 : 0.000030 f-2 : 0.000107 f+3 : 0.000011 f-3 : 0.000010 2 N s : 3.202286 s : 3.202286 pz : 1.307399 p : 4.005451 px : 1.433619 py : 1.264433 dz2 : 0.085109 d : 0.295677 dxz : 0.092712 dyz : 0.053981 dx2y2 : 0.025992 dxy : 0.037883 f0 : 0.006978 f : 0.024865 f+1 : 0.005318 f-1 : 0.002683 f+2 : 0.004422 f-2 : 0.003759 f+3 : 0.000810 f-3 : 0.000896 3 N s : 3.201889 s : 3.201889 pz : 1.307374 p : 4.007108 px : 1.274855 py : 1.424878 dz2 : 0.084964 d : 0.295526 dxz : 0.055531 dyz : 0.091365 dx2y2 : 0.027567 dxy : 0.036099 f0 : 0.006993 f : 0.024844 f+1 : 0.002774 f-1 : 0.005165 f+2 : 0.004363 f-2 : 0.003858 f+3 : 0.000890 f-3 : 0.000800 4 N s : 3.191728 s : 3.191728 pz : 1.288890 p : 3.999833 px : 1.413569 py : 1.297373 dz2 : 0.023982 d : 0.304064 dxz : 0.041845 dyz : 0.050677 dx2y2 : 0.085311 dxy : 0.102250 f0 : 0.001923 f : 0.024591 f+1 : 0.001406 f-1 : 0.003076 f+2 : 0.001817 f-2 : 0.003508 f+3 : 0.004816 f-3 : 0.008045 5 N s : 3.192596 s : 3.192596 pz : 1.288808 p : 4.000403 px : 1.301508 py : 1.410087 dz2 : 0.023885 d : 0.303184 dxz : 0.049600 dyz : 0.042636 dx2y2 : 0.090081 dxy : 0.096983 f0 : 0.001914 f : 0.024531 f+1 : 0.002989 f-1 : 0.001484 f+2 : 0.002183 f-2 : 0.003123 f+3 : 0.006780 f-3 : 0.006058 6 N s : 3.219685 s : 3.219685 pz : 1.511963 p : 4.140091 px : 1.315750 py : 1.312378 dz2 : 0.047652 d : 0.317926 dxz : 0.052962 dyz : 0.051399 dx2y2 : 0.088734 dxy : 0.077178 f0 : 0.002143 f : 0.021639 f+1 : 0.002419 f-1 : 0.002424 f+2 : 0.003705 f-2 : 0.002892 f+3 : 0.004576 f-3 : 0.003482 7 C s : 2.797560 s : 2.797560 pz : 0.900822 p : 2.880167 px : 1.011657 py : 0.967688 dz2 : 0.008386 d : 0.123750 dxz : 0.016759 dyz : 0.007866 dx2y2 : 0.044479 dxy : 0.046260 8 C s : 2.894905 s : 2.894905 pz : 0.966434 p : 3.115238 px : 1.069605 py : 1.079199 dz2 : 0.007179 d : 0.089430 dxz : 0.010023 dyz : 0.006784 dx2y2 : 0.031552 dxy : 0.033893 9 C s : 2.897542 s : 2.897542 pz : 0.942122 p : 3.103038 px : 1.079208 py : 1.081708 dz2 : 0.006995 d : 0.091548 dxz : 0.004066 dyz : 0.013291 dx2y2 : 0.036964 dxy : 0.030233 10 C s : 2.890240 s : 2.890240 pz : 0.963638 p : 3.102662 px : 1.054322 py : 1.084702 dz2 : 0.007123 d : 0.088998 dxz : 0.012210 dyz : 0.005390 dx2y2 : 0.034731 dxy : 0.029543 11 C s : 2.748333 s : 2.748333 pz : 0.930465 p : 2.853297 px : 1.010195 py : 0.912637 dz2 : 0.009188 d : 0.139928 dxz : 0.015233 dyz : 0.017655 dx2y2 : 0.043302 dxy : 0.054551 12 C s : 2.748605 s : 2.748605 pz : 0.930313 p : 2.853236 px : 0.907995 py : 1.014928 dz2 : 0.009160 d : 0.139727 dxz : 0.018264 dyz : 0.014603 dx2y2 : 0.042814 dxy : 0.054885 13 C s : 2.890407 s : 2.890407 pz : 0.963890 p : 3.102264 px : 1.081872 py : 1.056502 dz2 : 0.007121 d : 0.089077 dxz : 0.004479 dyz : 0.013087 dx2y2 : 0.036359 dxy : 0.028030 14 C s : 2.897537 s : 2.897537 pz : 0.940994 p : 3.101166 px : 1.081010 py : 1.079162 dz2 : 0.006977 d : 0.091661 dxz : 0.012888 dyz : 0.004504 dx2y2 : 0.035793 dxy : 0.031498 15 C s : 2.895036 s : 2.895036 pz : 0.967513 p : 3.117155 px : 1.080466 py : 1.069176 dz2 : 0.007190 d : 0.089219 dxz : 0.007957 dyz : 0.008784 dx2y2 : 0.029743 dxy : 0.035544 16 C s : 2.797753 s : 2.797753 pz : 0.899864 p : 2.878807 px : 0.983630 py : 0.995313 dz2 : 0.008402 d : 0.123847 dxz : 0.005969 dyz : 0.018636 dx2y2 : 0.048777 dxy : 0.042064 17 H s : 0.845659 s : 0.845659 18 H s : 0.843497 s : 0.843497 19 H s : 0.826867 s : 0.826867 20 H s : 0.843361 s : 0.843361 21 H s : 0.843964 s : 0.843964 22 H s : 0.846622 s : 0.846622 23 H s : 0.842560 s : 0.842560 24 H s : 0.827568 s : 0.827568 25 C s : 2.801265 s : 2.801265 pz : 0.982018 p : 2.859519 px : 1.006684 py : 0.870816 dz2 : 0.034528 d : 0.123379 dxz : 0.046410 dyz : 0.008228 dx2y2 : 0.018527 dxy : 0.015685 26 C s : 2.895379 s : 2.895379 pz : 1.081264 p : 3.112795 px : 1.067456 py : 0.964075 dz2 : 0.025027 d : 0.088922 dxz : 0.034219 dyz : 0.006807 dx2y2 : 0.013546 dxy : 0.009323 27 C s : 2.900641 s : 2.900641 pz : 1.085318 p : 3.077344 px : 1.078225 py : 0.913801 dz2 : 0.031023 d : 0.091524 dxz : 0.030087 dyz : 0.013583 dx2y2 : 0.012146 dxy : 0.004686 28 C s : 2.892477 s : 2.892477 pz : 1.081848 p : 3.109477 px : 1.052164 py : 0.975465 dz2 : 0.027055 d : 0.088273 dxz : 0.029444 dyz : 0.005471 dx2y2 : 0.015033 dxy : 0.011270 29 C s : 2.753608 s : 2.753608 pz : 0.931107 p : 2.841628 px : 1.013957 py : 0.896564 dz2 : 0.038322 d : 0.142443 dxz : 0.054264 dyz : 0.017056 dx2y2 : 0.016915 dxy : 0.015885 30 C s : 2.826872 s : 2.826872 pz : 1.056139 p : 2.989934 px : 0.864794 py : 1.069002 dz2 : 0.019717 d : 0.110818 dxz : 0.034479 dyz : 0.010119 dx2y2 : 0.031531 dxy : 0.014972 31 H s : 0.842936 s : 0.842936 32 H s : 0.840737 s : 0.840737 33 H s : 0.820001 s : 0.820001 34 H s : 0.842052 s : 0.842052 35 H s : 0.822002 s : 0.822002 36 H s : 0.839716 s : 0.839716 37 C s : 2.836853 s : 2.836853 pz : 0.950995 p : 3.000220 px : 1.011332 py : 1.037893 dz2 : 0.040963 d : 0.111529 dxz : 0.018103 dyz : 0.015140 dx2y2 : 0.025085 dxy : 0.012239 38 C s : 2.846991 s : 2.846991 pz : 1.036708 p : 2.959631 px : 0.938835 py : 0.984089 dz2 : 0.031528 d : 0.139002 dxz : 0.026644 dyz : 0.036168 dx2y2 : 0.021146 dxy : 0.023516 39 H s : 0.816782 s : 0.816782 40 H s : 0.820687 s : 0.820687 41 N s : 3.083488 s : 3.083488 pz : 1.223095 p : 3.802958 px : 1.308286 py : 1.271577 dz2 : 0.016815 d : 0.067140 dxz : 0.015642 dyz : 0.020661 dx2y2 : 0.006397 dxy : 0.007626 42 C s : 2.896676 s : 2.896676 pz : 0.961206 p : 2.970622 px : 0.970194 py : 1.039222 dz2 : 0.045831 d : 0.120666 dxz : 0.025674 dyz : 0.029117 dx2y2 : 0.006543 dxy : 0.013501 43 C s : 2.902777 s : 2.902777 pz : 1.090808 p : 3.103007 px : 0.988781 py : 1.023418 dz2 : 0.024550 d : 0.087751 dxz : 0.015356 dyz : 0.021284 dx2y2 : 0.010679 dxy : 0.015882 44 C s : 2.906419 s : 2.906419 pz : 1.079721 p : 3.028577 px : 0.945456 py : 1.003400 dz2 : 0.025325 d : 0.090592 dxz : 0.020143 dyz : 0.025143 dx2y2 : 0.007751 dxy : 0.012231 45 C s : 2.900812 s : 2.900812 pz : 1.073766 p : 3.101033 px : 1.002442 py : 1.024824 dz2 : 0.023670 d : 0.087473 dxz : 0.019266 dyz : 0.026108 dx2y2 : 0.006578 dxy : 0.011851 46 H s : 0.826039 s : 0.826039 47 H s : 0.823056 s : 0.823056 48 H s : 0.826587 s : 0.826587 49 H s : 0.693854 s : 0.693854 50 H s : 0.818640 s : 0.818640 51 C s : 2.801257 s : 2.801257 pz : 0.980588 p : 2.859481 px : 0.877950 py : 1.000943 dz2 : 0.034329 d : 0.123468 dxz : 0.010041 dyz : 0.045075 dx2y2 : 0.017932 dxy : 0.016091 52 C s : 2.895246 s : 2.895246 pz : 1.080725 p : 3.114324 px : 0.970499 py : 1.063100 dz2 : 0.024998 d : 0.088895 dxz : 0.007943 dyz : 0.032878 dx2y2 : 0.012922 dxy : 0.010154 53 C s : 2.900444 s : 2.900444 pz : 1.084873 p : 3.075962 px : 0.920771 py : 1.070318 dz2 : 0.031018 d : 0.091644 dxz : 0.014425 dyz : 0.029234 dx2y2 : 0.010671 dxy : 0.006296 54 C s : 2.892314 s : 2.892314 pz : 1.081412 p : 3.110742 px : 0.980897 py : 1.048433 dz2 : 0.026884 d : 0.088172 dxz : 0.006795 dyz : 0.028333 dx2y2 : 0.014236 dxy : 0.011924 55 C s : 2.754012 s : 2.754012 pz : 0.932572 p : 2.839355 px : 0.899994 py : 1.006790 dz2 : 0.038284 d : 0.142421 dxz : 0.019742 dyz : 0.051550 dx2y2 : 0.017006 dxy : 0.015840 56 C s : 2.826582 s : 2.826582 pz : 1.051788 p : 2.989547 px : 1.091624 py : 0.846135 dz2 : 0.018074 d : 0.110322 dxz : 0.014475 dyz : 0.032275 dx2y2 : 0.031598 dxy : 0.013900 57 H s : 0.840953 s : 0.840953 58 H s : 0.842352 s : 0.842352 59 H s : 0.843466 s : 0.843466 60 H s : 0.819795 s : 0.819795 61 H s : 0.837527 s : 0.837527 62 H s : 0.819489 s : 0.819489 SPIN 0 Rus : 0.000920 s : 0.000920 pz : -0.003344 p : 0.002070 px : 0.002118 py : 0.003296 dz2 : -0.004217 d : 0.574879 dxz : 0.253512 dyz : 0.295768 dx2y2 : 0.015494 dxy : 0.014322 f0 : 0.000374 f : 0.010197 f+1 : 0.004077 f-1 : 0.005119 f+2 : 0.000041 f-2 : 0.000006 f+3 : 0.000387 f-3 : 0.000192 g0 : -0.000011 g : 0.000193 g+1 : 0.000113 g-1 : 0.000146 g+2 : -0.000055 g-2 : 0.000004 g+3 : 0.000004 g-3 : 0.000003 g+4 : -0.000005 g-4 : -0.000006 1 O s : 0.006794 s : 0.006794 pz : 0.012634 p : 0.539073 px : 0.237868 py : 0.288571 dz2 : -0.000012 d : 0.004482 dxz : 0.002050 dyz : 0.002405 dx2y2 : 0.000011 dxy : 0.000028 f0 : -0.000044 f : 0.000252 f+1 : 0.000130 f-1 : 0.000150 f+2 : 0.000001 f-2 : 0.000003 f+3 : 0.000006 f-3 : 0.000006 2 N s : 0.000349 s : 0.000349 pz : -0.000093 p : 0.000323 px : -0.000717 py : 0.001133 dz2 : 0.000239 d : 0.002697 dxz : 0.002452 dyz : 0.000066 dx2y2 : 0.000422 dxy : -0.000483 f0 : 0.000037 f : 0.000045 f+1 : -0.000009 f-1 : -0.000024 f+2 : 0.000022 f-2 : 0.000005 f+3 : 0.000006 f-3 : 0.000008 3 N s : 0.000258 s : 0.000258 pz : -0.000094 p : -0.000006 px : 0.001053 py : -0.000966 dz2 : 0.000233 d : 0.002712 dxz : 0.000234 dyz : 0.002319 dx2y2 : 0.000205 dxy : -0.000279 f0 : 0.000036 f : 0.000043 f+1 : -0.000022 f-1 : -0.000010 f+2 : 0.000016 f-2 : 0.000010 f+3 : 0.000007 f-3 : 0.000006 4 N s : -0.000700 s : -0.000700 pz : -0.021397 p : -0.024646 px : -0.002851 py : -0.000397 dz2 : -0.000185 d : 0.002310 dxz : 0.002263 dyz : 0.000162 dx2y2 : 0.000233 dxy : -0.000162 f0 : -0.000003 f : 0.000082 f+1 : 0.000003 f-1 : 0.000005 f+2 : 0.000060 f-2 : 0.000019 f+3 : -0.000006 f-3 : 0.000003 5 N s : -0.000690 s : -0.000690 pz : -0.021223 p : -0.024533 px : -0.000467 py : -0.002842 dz2 : -0.000178 d : 0.002129 dxz : 0.000184 dyz : 0.002081 dx2y2 : 0.000125 dxy : -0.000083 f0 : -0.000004 f : 0.000076 f+1 : 0.000006 f-1 : 0.000004 f+2 : 0.000022 f-2 : 0.000051 f+3 : 0.000001 f-3 : -0.000004 6 N s : -0.001641 s : -0.001641 pz : -0.005934 p : -0.006176 px : -0.000295 py : 0.000054 dz2 : 0.000355 d : 0.005424 dxz : 0.001805 dyz : 0.002260 dx2y2 : 0.000963 dxy : 0.000041 f0 : 0.000016 f : 0.000205 f+1 : 0.000072 f-1 : 0.000093 f+2 : 0.000013 f-2 : 0.000008 f+3 : 0.000001 f-3 : 0.000002 7 C s : -0.000067 s : -0.000067 pz : -0.003856 p : -0.003631 px : 0.000067 py : 0.000158 dz2 : 0.000005 d : -0.001106 dxz : -0.000632 dyz : -0.000352 dx2y2 : -0.000112 dxy : -0.000015 8 C s : -0.000197 s : -0.000197 pz : -0.007793 p : -0.007963 px : -0.000096 py : -0.000073 dz2 : 0.000017 d : -0.000506 dxz : -0.000217 dyz : -0.000298 dx2y2 : -0.000014 dxy : 0.000007 9 C s : -0.000503 s : -0.000503 pz : -0.015791 p : -0.016402 px : -0.000356 py : -0.000255 dz2 : 0.000045 d : -0.000137 dxz : 0.000008 dyz : -0.000216 dx2y2 : 0.000015 dxy : 0.000011 10 C s : 0.000200 s : 0.000200 pz : 0.001575 p : 0.002100 px : 0.000325 py : 0.000200 dz2 : -0.000008 d : -0.000926 dxz : -0.000715 dyz : -0.000162 dx2y2 : -0.000021 dxy : -0.000020 11 C s : -0.000396 s : -0.000396 pz : -0.016015 p : -0.016094 px : -0.000207 py : 0.000128 dz2 : 0.000006 d : -0.001099 dxz : 0.000062 dyz : -0.001116 dx2y2 : -0.000011 dxy : -0.000039 12 C s : -0.000407 s : -0.000407 pz : -0.016222 p : -0.016343 px : 0.000070 py : -0.000192 dz2 : 0.000015 d : -0.001089 dxz : -0.001051 dyz : 0.000003 dx2y2 : -0.000000 dxy : -0.000056 13 C s : 0.000200 s : 0.000200 pz : 0.001680 p : 0.002197 px : 0.000168 py : 0.000349 dz2 : -0.000007 d : -0.000936 dxz : -0.000088 dyz : -0.000798 dx2y2 : -0.000021 dxy : -0.000022 14 C s : -0.000512 s : -0.000512 pz : -0.016012 p : -0.016632 px : -0.000264 py : -0.000356 dz2 : 0.000046 d : -0.000134 dxz : -0.000235 dyz : 0.000028 dx2y2 : 0.000021 dxy : 0.000006 15 C s : -0.000191 s : -0.000191 pz : -0.007704 p : -0.007842 px : -0.000041 py : -0.000097 dz2 : 0.000016 d : -0.000515 dxz : -0.000373 dyz : -0.000151 dx2y2 : -0.000008 dxy : 0.000001 16 C s : -0.000084 s : -0.000084 pz : -0.003992 p : -0.003774 px : 0.000133 py : 0.000085 dz2 : 0.000002 d : -0.001104 dxz : -0.000233 dyz : -0.000742 dx2y2 : -0.000116 dxy : -0.000014 17 H s : 0.000600 s : 0.000600 18 H s : -0.000049 s : -0.000049 19 H s : 0.000028 s : 0.000028 20 H s : 0.000278 s : 0.000278 21 H s : -0.000055 s : -0.000055 22 H s : 0.000608 s : 0.000608 23 H s : 0.000275 s : 0.000275 24 H s : 0.000031 s : 0.000031 25 C s : -0.000345 s : -0.000345 pz : 0.002613 p : -0.000254 px : -0.000525 py : -0.002342 dz2 : -0.000057 d : -0.000102 dxz : -0.000030 dyz : 0.000017 dx2y2 : -0.000038 dxy : 0.000006 26 C s : -0.000040 s : -0.000040 pz : 0.000023 p : 0.000611 px : -0.000126 py : 0.000713 dz2 : -0.000001 d : 0.000038 dxz : 0.000158 dyz : -0.000038 dx2y2 : -0.000006 dxy : -0.000076 27 C s : -0.000092 s : -0.000092 pz : 0.000022 p : -0.003306 px : -0.000129 py : -0.003199 dz2 : 0.000002 d : 0.000027 dxz : -0.000004 dyz : 0.000013 dx2y2 : 0.000011 dxy : 0.000004 28 C s : 0.000014 s : 0.000014 pz : 0.000061 p : 0.000886 px : -0.000031 py : 0.000856 dz2 : -0.000007 d : -0.000168 dxz : -0.000023 dyz : -0.000024 dx2y2 : -0.000013 dxy : -0.000102 29 C s : 0.000194 s : 0.000194 pz : -0.000217 p : -0.002450 px : 0.000098 py : -0.002331 dz2 : -0.000013 d : -0.000050 dxz : -0.000045 dyz : 0.000020 dx2y2 : -0.000020 dxy : 0.000009 30 C s : 0.000371 s : 0.000371 pz : 0.000210 p : 0.001504 px : 0.001195 py : 0.000099 dz2 : 0.000006 d : -0.000047 dxz : -0.000012 dyz : 0.000031 dx2y2 : -0.000035 dxy : -0.000038 31 H s : 0.000121 s : 0.000121 32 H s : -0.000085 s : -0.000085 33 H s : 0.000014 s : 0.000014 34 H s : 0.000337 s : 0.000337 35 H s : -0.000127 s : -0.000127 36 H s : 0.000402 s : 0.000402 37 C s : 0.000004 s : 0.000004 pz : 0.000024 p : 0.000533 px : 0.000279 py : 0.000229 dz2 : -0.000064 d : -0.000083 dxz : -0.000018 dyz : -0.000011 dx2y2 : 0.000020 dxy : -0.000011 38 C s : -0.000045 s : -0.000045 pz : -0.000016 p : -0.000228 px : -0.000140 py : -0.000072 dz2 : -0.000002 d : 0.000014 dxz : 0.000007 dyz : 0.000007 dx2y2 : -0.000001 dxy : 0.000003 39 H s : -0.000043 s : -0.000043 40 H s : -0.000038 s : -0.000038 41 N s : 0.000001 s : 0.000001 pz : -0.000002 p : -0.000068 px : -0.000061 py : -0.000005 dz2 : -0.000001 d : -0.000006 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000003 dxy : 0.000000 42 C s : -0.000002 s : -0.000002 pz : 0.000004 p : -0.000047 px : -0.000030 py : -0.000021 dz2 : -0.000000 d : -0.000004 dxz : -0.000005 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 43 C s : 0.000001 s : 0.000001 pz : 0.000002 p : 0.000028 px : 0.000016 py : 0.000010 dz2 : -0.000000 d : -0.000006 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000004 dxy : -0.000001 44 C s : -0.000007 s : -0.000007 pz : -0.000015 p : -0.000187 px : -0.000098 py : -0.000074 dz2 : 0.000001 d : 0.000003 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000000 45 C s : 0.000009 s : 0.000009 pz : 0.000014 p : 0.000131 px : 0.000059 py : 0.000057 dz2 : 0.000001 d : -0.000014 dxz : -0.000003 dyz : -0.000006 dx2y2 : -0.000003 dxy : -0.000003 46 H s : -0.000017 s : -0.000017 47 H s : -0.000001 s : -0.000001 48 H s : 0.000007 s : 0.000007 49 H s : -0.000022 s : -0.000022 50 H s : 0.000001 s : 0.000001 51 C s : -0.000316 s : -0.000316 pz : 0.002731 p : 0.000068 px : -0.002086 py : -0.000577 dz2 : -0.000060 d : -0.000116 dxz : 0.000017 dyz : -0.000035 dx2y2 : -0.000036 dxy : -0.000001 52 C s : -0.000050 s : -0.000050 pz : 0.000021 p : 0.000548 px : 0.000621 py : -0.000094 dz2 : -0.000001 d : 0.000053 dxz : -0.000021 dyz : 0.000150 dx2y2 : -0.000018 dxy : -0.000057 53 C s : -0.000081 s : -0.000081 pz : 0.000033 p : -0.003080 px : -0.002862 py : -0.000251 dz2 : 0.000001 d : 0.000025 dxz : 0.000012 dyz : -0.000003 dx2y2 : 0.000010 dxy : 0.000005 54 C s : 0.000010 s : 0.000010 pz : 0.000059 p : 0.000833 px : 0.000768 py : 0.000006 dz2 : -0.000007 d : -0.000160 dxz : -0.000024 dyz : -0.000021 dx2y2 : -0.000025 dxy : -0.000083 55 C s : 0.000186 s : 0.000186 pz : -0.000218 p : -0.002319 px : -0.002059 py : -0.000042 dz2 : -0.000013 d : -0.000053 dxz : 0.000018 dyz : -0.000045 dx2y2 : -0.000014 dxy : 0.000001 56 C s : 0.000315 s : 0.000315 pz : 0.000203 p : 0.001439 px : 0.000094 py : 0.001141 dz2 : -0.000001 d : -0.000090 dxz : 0.000039 dyz : -0.000061 dx2y2 : -0.000043 dxy : -0.000024 57 H s : -0.000084 s : -0.000084 58 H s : 0.000339 s : 0.000339 59 H s : 0.000115 s : 0.000115 60 H s : 0.000056 s : 0.000056 61 H s : 0.000217 s : 0.000217 62 H s : -0.000164 s : -0.000164 ***************************** * 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 15.8703 16.0000 0.1297 5.7280 5.4548 0.2732 1 O 8.6288 8.0000 -0.6288 2.0182 1.7651 0.2532 2 N 7.3320 7.0000 -0.3320 3.3496 3.3495 0.0001 3 N 7.3423 7.0000 -0.3423 3.3460 3.3459 0.0001 4 N 7.2925 7.0000 -0.2925 3.3394 3.3388 0.0006 5 N 7.2937 7.0000 -0.2937 3.3319 3.3313 0.0007 6 N 7.8362 7.0000 -0.8362 3.5371 3.5369 0.0002 7 C 5.9677 6.0000 0.0323 3.8257 3.8257 0.0000 8 C 6.0443 6.0000 -0.0443 3.6911 3.6911 0.0001 9 C 6.0423 6.0000 -0.0423 3.7222 3.7219 0.0003 10 C 6.1622 6.0000 -0.1622 3.7797 3.7797 0.0000 11 C 5.7164 6.0000 0.2836 3.7408 3.7404 0.0004 12 C 5.7073 6.0000 0.2927 3.7295 3.7291 0.0004 13 C 6.1639 6.0000 -0.1639 3.7737 3.7736 0.0000 14 C 6.0330 6.0000 -0.0330 3.7207 3.7204 0.0003 15 C 6.0537 6.0000 -0.0537 3.6949 3.6949 0.0001 16 C 5.9677 6.0000 0.0323 3.8306 3.8305 0.0000 17 H 0.8777 1.0000 0.1223 0.9494 0.9494 0.0000 18 H 0.8898 1.0000 0.1102 0.9587 0.9587 0.0000 19 H 0.8463 1.0000 0.1537 0.9218 0.9218 0.0000 20 H 0.8856 1.0000 0.1144 0.9544 0.9544 0.0000 21 H 0.8913 1.0000 0.1087 0.9593 0.9593 0.0000 22 H 0.8821 1.0000 0.1179 0.9507 0.9507 0.0000 23 H 0.8818 1.0000 0.1182 0.9532 0.9532 0.0000 24 H 0.8475 1.0000 0.1525 0.9219 0.9219 0.0000 25 C 5.9291 6.0000 0.0709 3.8157 3.8157 0.0000 26 C 6.0416 6.0000 -0.0416 3.6567 3.6567 0.0000 27 C 6.0281 6.0000 -0.0281 3.7057 3.7057 0.0000 28 C 6.1510 6.0000 -0.1510 3.7719 3.7719 0.0000 29 C 5.8257 6.0000 0.1743 4.0439 4.0439 0.0000 30 C 5.7816 6.0000 0.2184 3.7514 3.7514 0.0000 31 H 0.8708 1.0000 0.1292 0.9474 0.9474 0.0000 32 H 0.8929 1.0000 0.1071 0.9648 0.9648 0.0000 33 H 0.8510 1.0000 0.1490 0.9576 0.9576 0.0000 34 H 0.8804 1.0000 0.1196 0.9537 0.9537 0.0000 35 H 0.8280 1.0000 0.1720 0.9544 0.9544 0.0000 36 H 0.8582 1.0000 0.1418 0.9640 0.9640 0.0000 37 C 6.0010 6.0000 -0.0010 3.8643 3.8642 0.0000 38 C 5.8862 6.0000 0.1138 3.9905 3.9905 0.0000 39 H 0.7826 1.0000 0.2174 0.9128 0.9128 0.0000 40 H 0.7797 1.0000 0.2203 0.9184 0.9184 0.0000 41 N 7.1567 7.0000 -0.1567 3.5428 3.5428 0.0000 42 C 5.9220 6.0000 0.0780 3.8571 3.8571 0.0000 43 C 6.1038 6.0000 -0.1038 3.8827 3.8827 0.0000 44 C 5.9600 6.0000 0.0400 3.8397 3.8397 0.0000 45 C 6.1199 6.0000 -0.1199 3.8860 3.8860 0.0000 46 H 0.8399 1.0000 0.1601 0.9565 0.9565 0.0000 47 H 0.8314 1.0000 0.1686 0.9441 0.9441 0.0000 48 H 0.8408 1.0000 0.1592 0.9445 0.9445 0.0000 49 H 0.6503 1.0000 0.3497 0.8593 0.8593 0.0000 50 H 0.8120 1.0000 0.1880 0.9444 0.9444 0.0000 51 C 5.9225 6.0000 0.0775 3.8119 3.8118 0.0000 52 C 6.0465 6.0000 -0.0465 3.6587 3.6587 0.0000 53 C 6.0186 6.0000 -0.0186 3.7078 3.7078 0.0000 54 C 6.1540 6.0000 -0.1540 3.7767 3.7767 0.0000 55 C 5.8194 6.0000 0.1806 4.0302 4.0302 0.0000 56 C 5.7822 6.0000 0.2178 3.7470 3.7470 0.0000 57 H 0.8939 1.0000 0.1061 0.9644 0.9644 0.0000 58 H 0.8810 1.0000 0.1190 0.9537 0.9537 0.0000 59 H 0.8737 1.0000 0.1263 0.9476 0.9476 0.0000 60 H 0.8513 1.0000 0.1487 0.9571 0.9571 0.0000 61 H 0.8530 1.0000 0.1470 0.9613 0.9613 0.0000 62 H 0.8229 1.0000 0.1771 0.9547 0.9547 0.0000 Mayer bond orders larger than 0.1 B( 0-Ru, 1-O ) : 1.5691 B( 0-Ru, 2-N ) : 0.5975 B( 0-Ru, 3-N ) : 0.5897 B( 0-Ru, 4-N ) : 0.7504 B( 0-Ru, 5-N ) : 0.7406 B( 0-Ru, 6-N ) : 0.3554 B( 2-N , 25-C ) : 1.4079 B( 2-N , 29-C ) : 1.3102 B( 3-N , 51-C ) : 1.4042 B( 3-N , 55-C ) : 1.3121 B( 4-N , 7-C ) : 1.3324 B( 4-N , 11-C ) : 1.2151 B( 5-N , 12-C ) : 1.2133 B( 5-N , 16-C ) : 1.3338 B( 6-N , 30-C ) : 0.9548 B( 6-N , 37-C ) : 1.0164 B( 6-N , 56-C ) : 0.9645 B( 7-C , 8-C ) : 1.3674 B( 7-C , 19-H ) : 0.9294 B( 8-C , 9-C ) : 1.2693 B( 8-C , 20-H ) : 0.9634 B( 9-C , 10-C ) : 1.3667 B( 9-C , 17-H ) : 0.9651 B( 10-C , 11-C ) : 1.3439 B( 10-C , 18-H ) : 0.9479 B( 11-C , 12-C ) : 1.0254 B( 12-C , 13-C ) : 1.3401 B( 13-C , 14-C ) : 1.3609 B( 13-C , 21-H ) : 0.9500 B( 14-C , 15-C ) : 1.2725 B( 14-C , 22-H ) : 0.9665 B( 15-C , 16-C ) : 1.3674 B( 15-C , 23-H ) : 0.9617 B( 16-C , 24-H ) : 0.9321 B( 25-C , 26-C ) : 1.3041 B( 25-C , 33-H ) : 0.9147 B( 26-C , 27-C ) : 1.3243 B( 26-C , 34-H ) : 0.9671 B( 27-C , 28-C ) : 1.3188 B( 27-C , 31-H ) : 0.9650 B( 28-C , 29-C ) : 1.3663 B( 28-C , 32-H ) : 0.9668 B( 29-C , 30-C ) : 1.0923 B( 30-C , 35-H ) : 0.8315 B( 30-C , 36-H ) : 0.8436 B( 37-C , 38-C ) : 1.0486 B( 37-C , 39-H ) : 0.8470 B( 37-C , 40-H ) : 0.8540 B( 38-C , 41-N ) : 1.3062 B( 38-C , 45-C ) : 1.4365 B( 41-N , 42-C ) : 1.3329 B( 41-N , 49-H ) : 0.7975 B( 42-C , 43-C ) : 1.4271 B( 42-C , 50-H ) : 0.9314 B( 43-C , 44-C ) : 1.3880 B( 43-C , 47-H ) : 0.9434 B( 44-C , 45-C ) : 1.3765 B( 44-C , 48-H ) : 0.9461 B( 45-C , 46-H ) : 0.9332 B( 51-C , 52-C ) : 1.3056 B( 51-C , 60-H ) : 0.9143 B( 52-C , 53-C ) : 1.3244 B( 52-C , 58-H ) : 0.9669 B( 53-C , 54-C ) : 1.3241 B( 53-C , 59-H ) : 0.9636 B( 54-C , 55-C ) : 1.3638 B( 54-C , 57-H ) : 0.9648 B( 55-C , 56-C ) : 1.0826 B( 56-C , 61-H ) : 0.8436 B( 56-C , 62-H ) : 0.8280 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 6 min 21 sec Total time .... 381.459 sec Sum of individual times .... 377.305 sec ( 98.9%) Fock matrix formation .... 344.013 sec ( 90.2%) Split-RI-J .... 41.592 sec ( 12.1% of F) Chain of spheres X .... 246.754 sec ( 71.7% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 20.820 sec ( 6.1% of F) Basis function eval. .... 2.398 sec ( 11.5% of XC) Density eval. .... 5.136 sec ( 24.7% of XC) XC-Functional eval. .... 0.345 sec ( 1.7% of XC) XC-Potential eval. .... 5.199 sec ( 25.0% of XC) Diagonalization .... 8.125 sec ( 2.1%) Density matrix formation .... 0.437 sec ( 0.1%) Population analysis .... 0.435 sec ( 0.1%) Initial guess .... 14.820 sec ( 3.9%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 5.533 sec ( 1.5%) Grid generation .... 3.943 sec ( 1.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -1577.882128679069 ------------------------- -------------------- *************************************** * 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_O-.gbw Electron density file ... 013_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.034852, -0.049333 -2.133258) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.95831 -2.21492 78.19079 Nuclear contribution : 3.03409 1.94037 -88.69560 ----------------------------------------- Total Dipole Moment : 1.07577 -0.27455 -10.50481 ----------------------------------------- Magnitude (a.u.) : 10.56332 Magnitude (Debye) : 26.84982 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.003862 0.003712 0.003120 Rotational constants in MHz : 115.793430 111.279603 93.526049 Dipole components along the rotational axes: x,y,z [a.u.] : -10.320776 2.154706 -0.650014 x,y,z [Debye]: -26.233328 5.476828 -1.652205 ************************************************************ * 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 ... 63 Basis set dimensions ... 702 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.3 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 446.7 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.2 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 3): done ( 0.5 sec) IBatch 2 (of 3): done ( 23.7 sec) IBatch 3 (of 3): done ( 22.9 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 8.4 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 2.5 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 2.1 sec) Calculating energy weighted overlap derivatives ... done ( 0.4 sec) F(y): ECP integral derivatives ... done ( 67.1 sec) Two electron integral derivatives (RI) ... done ( 212.4 sec) Exchange-correlation integral derivatives ... done ( 250.3 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 4.2 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 447.5 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 19.6 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.3 sec) Transforming and finalizing RHSs ... done ( 27.8 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.124841005004 CP-SCF ITERATION 2: 0.036000935345 CP-SCF ITERATION 3: 0.054137739605 CP-SCF ITERATION 4: 0.020506200746 CP-SCF ITERATION 5: 0.006888838034 CP-SCF ITERATION 6: 0.002094131444 CP-SCF ITERATION 7: 0.000327821440 CP-SCF ITERATION 8: 0.000086783608 CP-SCF ITERATION 9: 0.000029962202 CP-SCF ITERATION 10: 0.000015106936 CP-SCF ITERATION 11: 0.000003265670 CP-SCF ITERATION 12: 0.000000926331 CP-SCF ITERATION 13: 0.000000266571 CP-SCF ITERATION 14: 0.000000088642 CP-SCF ITERATION 15: 0.000000020385 CP-SCF ITERATION 16: 0.000000009959 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.046766513114 CP-SCF ITERATION 2: 0.002653682169 CP-SCF ITERATION 3: 0.000528996277 CP-SCF ITERATION 4: 0.000166875030 CP-SCF ITERATION 5: 0.000143010621 CP-SCF ITERATION 6: 0.000047368230 CP-SCF ITERATION 7: 0.000028102040 CP-SCF ITERATION 8: 0.000011206900 CP-SCF ITERATION 9: 0.000001507259 CP-SCF ITERATION 10: 0.000000391038 CP-SCF ITERATION 11: 0.000000159292 CP-SCF ITERATION 12: 0.000000104209 CP-SCF ITERATION 13: 0.000000020688 CP-SCF ITERATION 14: 0.000000009972 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.045802122973 CP-SCF ITERATION 2: 0.002569549575 CP-SCF ITERATION 3: 0.000524444612 CP-SCF ITERATION 4: 0.000162733869 CP-SCF ITERATION 5: 0.000059832372 CP-SCF ITERATION 6: 0.000042344785 CP-SCF ITERATION 7: 0.000025891357 CP-SCF ITERATION 8: 0.000011025185 CP-SCF ITERATION 9: 0.000001495507 CP-SCF ITERATION 10: 0.000000365628 CP-SCF ITERATION 11: 0.000000142784 CP-SCF ITERATION 12: 0.000000101262 CP-SCF ITERATION 13: 0.000000018793 CP-SCF ITERATION 14: 0.000000009817 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.007064842727 CP-SCF ITERATION 2: 0.000483482826 CP-SCF ITERATION 3: 0.000245279350 CP-SCF ITERATION 4: 0.000158881434 CP-SCF ITERATION 5: 0.000150610608 CP-SCF ITERATION 6: 0.000032554766 CP-SCF ITERATION 7: 0.000007424588 CP-SCF ITERATION 8: 0.000002346983 CP-SCF ITERATION 9: 0.000000881458 CP-SCF ITERATION 10: 0.000000301050 CP-SCF ITERATION 11: 0.000000109931 CP-SCF ITERATION 12: 0.000000040594 CP-SCF ITERATION 13: 0.000000011519 CP-SCF ITERATION 14: 0.000000009934 ... done ( 6862.8 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 ( 753.8 sec) Exchange-correlation Hessian ... done ( 82.1 sec) ECP integral 2nd derivatives ... done ( 290.0 sec) Dipol derivatives ... done ( 29.3 sec) Total SCF Hessian time: 0 days 2 hours 42 min 40 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2799.8 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: -64.34 cm**-1 ***imaginary mode*** 7: -19.87 cm**-1 ***imaginary mode*** 8: 18.65 cm**-1 9: 23.07 cm**-1 10: 36.69 cm**-1 11: 41.45 cm**-1 12: 42.83 cm**-1 13: 48.85 cm**-1 14: 74.38 cm**-1 15: 110.61 cm**-1 16: 111.53 cm**-1 17: 116.96 cm**-1 18: 123.19 cm**-1 19: 163.42 cm**-1 20: 167.22 cm**-1 21: 176.34 cm**-1 22: 192.12 cm**-1 23: 209.14 cm**-1 24: 211.83 cm**-1 25: 217.87 cm**-1 26: 240.17 cm**-1 27: 245.63 cm**-1 28: 258.61 cm**-1 29: 263.22 cm**-1 30: 282.02 cm**-1 31: 282.70 cm**-1 32: 310.62 cm**-1 33: 350.15 cm**-1 34: 366.73 cm**-1 35: 381.03 cm**-1 36: 386.49 cm**-1 37: 389.95 cm**-1 38: 432.70 cm**-1 39: 436.52 cm**-1 40: 438.56 cm**-1 41: 450.41 cm**-1 42: 459.82 cm**-1 43: 466.86 cm**-1 44: 469.56 cm**-1 45: 494.89 cm**-1 46: 497.65 cm**-1 47: 504.77 cm**-1 48: 519.42 cm**-1 49: 522.82 cm**-1 50: 569.45 cm**-1 51: 602.86 cm**-1 52: 627.29 cm**-1 53: 630.20 cm**-1 54: 635.73 cm**-1 55: 649.43 cm**-1 56: 651.69 cm**-1 57: 655.88 cm**-1 58: 672.16 cm**-1 59: 674.57 cm**-1 60: 702.45 cm**-1 61: 723.57 cm**-1 62: 750.59 cm**-1 63: 752.81 cm**-1 64: 754.54 cm**-1 65: 761.22 cm**-1 66: 769.76 cm**-1 67: 770.58 cm**-1 68: 774.39 cm**-1 69: 777.06 cm**-1 70: 781.22 cm**-1 71: 814.85 cm**-1 72: 825.56 cm**-1 73: 837.72 cm**-1 74: 854.65 cm**-1 75: 877.40 cm**-1 76: 892.27 cm**-1 77: 895.93 cm**-1 78: 903.56 cm**-1 79: 908.70 cm**-1 80: 915.67 cm**-1 81: 924.72 cm**-1 82: 948.34 cm**-1 83: 962.36 cm**-1 84: 974.30 cm**-1 85: 978.79 cm**-1 86: 980.26 cm**-1 87: 986.78 cm**-1 88: 1003.15 cm**-1 89: 1005.74 cm**-1 90: 1012.94 cm**-1 91: 1015.39 cm**-1 92: 1017.10 cm**-1 93: 1025.83 cm**-1 94: 1031.55 cm**-1 95: 1034.05 cm**-1 96: 1034.34 cm**-1 97: 1035.16 cm**-1 98: 1038.62 cm**-1 99: 1047.70 cm**-1 100: 1050.06 cm**-1 101: 1066.14 cm**-1 102: 1070.52 cm**-1 103: 1072.09 cm**-1 104: 1075.63 cm**-1 105: 1078.43 cm**-1 106: 1090.72 cm**-1 107: 1112.07 cm**-1 108: 1113.62 cm**-1 109: 1117.03 cm**-1 110: 1119.14 cm**-1 111: 1122.15 cm**-1 112: 1136.63 cm**-1 113: 1139.65 cm**-1 114: 1140.01 cm**-1 115: 1140.50 cm**-1 116: 1147.21 cm**-1 117: 1150.73 cm**-1 118: 1228.84 cm**-1 119: 1243.37 cm**-1 120: 1253.65 cm**-1 121: 1256.82 cm**-1 122: 1257.80 cm**-1 123: 1266.47 cm**-1 124: 1275.85 cm**-1 125: 1279.93 cm**-1 126: 1297.88 cm**-1 127: 1317.62 cm**-1 128: 1321.78 cm**-1 129: 1341.69 cm**-1 130: 1351.58 cm**-1 131: 1355.16 cm**-1 132: 1356.01 cm**-1 133: 1359.92 cm**-1 134: 1370.92 cm**-1 135: 1378.84 cm**-1 136: 1385.37 cm**-1 137: 1404.76 cm**-1 138: 1425.00 cm**-1 139: 1427.01 cm**-1 140: 1437.47 cm**-1 141: 1446.90 cm**-1 142: 1451.77 cm**-1 143: 1466.08 cm**-1 144: 1470.86 cm**-1 145: 1471.53 cm**-1 146: 1488.24 cm**-1 147: 1490.08 cm**-1 148: 1507.91 cm**-1 149: 1510.59 cm**-1 150: 1512.89 cm**-1 151: 1575.75 cm**-1 152: 1591.89 cm**-1 153: 1610.87 cm**-1 154: 1632.88 cm**-1 155: 1633.55 cm**-1 156: 1658.64 cm**-1 157: 1659.47 cm**-1 158: 1671.11 cm**-1 159: 1672.93 cm**-1 160: 1673.50 cm**-1 161: 1690.11 cm**-1 162: 3031.27 cm**-1 163: 3048.02 cm**-1 164: 3087.78 cm**-1 165: 3095.14 cm**-1 166: 3108.51 cm**-1 167: 3155.95 cm**-1 168: 3201.45 cm**-1 169: 3202.82 cm**-1 170: 3202.93 cm**-1 171: 3204.37 cm**-1 172: 3207.28 cm**-1 173: 3208.68 cm**-1 174: 3215.40 cm**-1 175: 3216.02 cm**-1 176: 3216.24 cm**-1 177: 3217.27 cm**-1 178: 3218.20 cm**-1 179: 3221.89 cm**-1 180: 3224.77 cm**-1 181: 3225.25 cm**-1 182: 3225.46 cm**-1 183: 3228.50 cm**-1 184: 3231.20 cm**-1 185: 3232.02 cm**-1 186: 3233.96 cm**-1 187: 3246.96 cm**-1 188: 3487.13 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 0.000000 0.000000 0.000000 0.000000 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36: 386.49 2.123097 ( -1.287373 -0.677896 -0.078901) 37: 389.95 1.050988 ( 0.587494 0.791996 0.280324) 38: 432.70 3.572972 ( 1.554577 1.074653 -0.037208) 39: 436.52 1.666512 ( -0.720284 1.040415 0.255423) 40: 438.56 14.786965 ( 0.496519 0.384328 -3.793775) 41: 450.41 25.823436 ( 2.144117 1.758625 4.258337) 42: 459.82 0.558776 ( 0.466084 -0.549036 -0.200254) 43: 466.86 9.537888 ( -1.187523 0.408544 2.821483) 44: 469.56 16.781742 ( 0.416362 -1.159133 3.907019) 45: 494.89 17.243569 ( 2.806124 2.556723 1.682975) 46: 497.65 6.376746 ( 1.547643 -1.993335 -0.090362) 47: 504.77 3.478336 ( -0.870238 -0.596325 -1.537991) 48: 519.42 16.678903 ( -2.451074 -3.235011 -0.453697) 49: 522.82 10.387740 ( -3.154828 0.630840 -0.191941) 50: 569.45 0.073851 ( 0.193842 -0.181055 -0.059120) 51: 602.86 10.818003 ( 1.182034 0.787024 -2.966714) 52: 627.29 16.480778 ( -2.740936 2.991481 -0.138171) 53: 630.20 4.511339 ( 1.497583 -1.500354 0.132370) 54: 635.73 1.020194 ( 0.650247 -0.764637 0.112706) 55: 649.43 65.174369 ( 5.947973 5.026267 2.128998) 56: 651.69 4.551845 ( -1.066613 1.839791 0.171323) 57: 655.88 4.039113 ( 1.453661 -1.378150 0.163361) 58: 672.16 2.358579 ( 1.167074 0.965100 0.255146) 59: 674.57 31.927219 ( 4.406224 3.299462 -1.275132) 60: 702.45 555.365684 ( 14.184485 12.489889 14.077242) 61: 723.57 118.388966 ( -8.383227 -6.526805 -2.347613) 62: 750.59 75.030052 ( 0.740876 0.461595 -8.617893) 63: 752.81 3.684360 ( -1.674452 -0.089224 -0.934135) 64: 754.54 0.403310 ( -0.041044 0.204140 -0.599960) 65: 761.22 29.026116 ( 3.584876 -4.021260 0.065202) 66: 769.76 49.052191 ( 0.853365 0.608201 -6.924886) 67: 770.58 17.636003 ( -3.092566 -1.910378 -2.102973) 68: 774.39 70.323910 ( 5.417334 -6.399616 0.146025) 69: 777.06 3.387658 ( 0.876276 0.284506 1.593378) 70: 781.22 15.680539 ( 2.971309 2.410444 -1.020597) 71: 814.85 3.077122 ( 1.474949 0.831983 0.457658) 72: 825.56 1.031680 ( 0.656243 -0.774665 0.030322) 73: 837.72 13.191304 ( 2.616824 2.437706 0.633346) 74: 854.65 0.238288 ( 0.335460 -0.354426 -0.011701) 75: 877.40 4.198131 ( 1.433526 1.284035 0.703127) 76: 892.27 0.377548 ( -0.477513 -0.376065 -0.090024) 77: 895.93 49.545545 ( 4.856189 4.183065 -2.909458) 78: 903.56 1.677867 ( 0.837897 -0.987228 0.034279) 79: 908.70 0.442275 ( -0.284793 -0.195776 0.568189) 80: 915.67 14.307211 ( -2.894838 -2.384316 0.492100) 81: 924.72 18.765999 ( -1.929730 -1.776244 3.447767) 82: 948.34 4.073239 ( -1.184336 1.487129 0.677521) 83: 962.36 7.797788 ( 2.376543 -1.430644 0.321074) 84: 974.30 34.189175 ( -2.717399 -2.821270 -4.341124) 85: 978.79 1.395235 ( 0.279387 0.060384 -1.146094) 86: 980.26 1.696383 ( 0.035466 0.061869 -1.300499) 87: 986.78 2.312344 ( -1.210116 -0.724448 -0.568453) 88: 1003.15 1.906297 ( -0.859365 1.077674 0.080056) 89: 1005.74 0.791573 ( 0.422530 0.754715 -0.208439) 90: 1012.94 40.136309 ( 4.075847 -4.848567 0.123179) 91: 1015.39 19.786023 ( 2.829907 -3.431214 0.066491) 92: 1017.10 0.484948 ( -0.659176 -0.062509 -0.215702) 93: 1025.83 7.259340 ( -0.365352 1.858401 -1.916299) 94: 1031.55 30.566908 ( -4.215865 -3.229809 1.536790) 95: 1034.05 0.860604 ( 0.149977 0.914497 -0.042494) 96: 1034.34 1.103014 ( -0.769472 -0.615631 -0.363214) 97: 1035.16 4.202800 ( 1.567986 1.292245 0.272624) 98: 1038.62 1.781780 ( -1.127061 0.712148 -0.066018) 99: 1047.70 29.599921 ( 4.239307 3.265738 0.981405) 100: 1050.06 6.522059 ( -1.248314 2.227301 0.053860) 101: 1066.14 8.818218 ( -0.568515 1.000777 -2.737417) 102: 1070.52 13.449646 ( -2.908896 2.229051 0.138946) 103: 1072.09 29.396442 ( -3.283762 -3.651710 -2.297469) 104: 1075.63 15.560501 ( -2.264778 3.228980 -0.070491) 105: 1078.43 12.957972 ( -3.063151 -1.887793 0.106369) 106: 1090.72 23.997658 ( 3.129038 -3.764895 -0.179859) 107: 1112.07 4.881297 ( -0.406048 -0.939004 1.958237) 108: 1113.62 2.520642 ( -0.583541 -0.379845 1.426829) 109: 1117.03 2.455587 ( 0.890280 0.633400 1.123296) 110: 1119.14 0.772292 ( -0.544598 0.395504 0.565050) 111: 1122.15 1.545354 ( -0.216196 0.534484 1.101336) 112: 1136.63 1.393566 ( 0.841655 -0.827751 -0.003076) 113: 1139.65 1.820957 ( -1.010073 0.758906 0.474101) 114: 1140.01 2.738992 ( -0.487138 -1.021963 1.207178) 115: 1140.50 3.285806 ( 0.876277 0.848747 -1.340736) 116: 1147.21 6.190540 ( 1.358696 -0.860320 -1.898508) 117: 1150.73 5.502079 ( 1.774049 1.514416 0.247738) 118: 1228.84 0.425814 ( 0.261938 0.252257 -0.541820) 119: 1243.37 1.861967 ( -0.652574 0.889274 -0.803310) 120: 1253.65 10.032719 ( -0.527466 -1.224648 -2.873106) 121: 1256.82 0.123006 ( 0.231192 0.237888 -0.113869) 122: 1257.80 0.918074 ( 0.478646 -0.396126 -0.729422) 123: 1266.47 38.264683 ( -4.670446 -4.055907 0.035153) 124: 1275.85 6.915903 ( 1.700497 -1.924952 -0.564601) 125: 1279.93 51.670445 ( -4.704425 -4.153721 -3.505057) 126: 1297.88 2.041213 ( 1.042187 -0.976759 0.031666) 127: 1317.62 19.474030 ( 2.382926 -3.457811 -1.356184) 128: 1321.78 17.280988 ( 1.733666 1.360793 3.524717) 129: 1341.69 74.525671 ( 6.462519 5.714682 -0.322391) 130: 1351.58 3.224985 ( 1.348241 -0.866705 0.809971) 131: 1355.16 15.089602 ( 1.421482 1.666302 3.208182) 132: 1356.01 0.294868 ( 0.039759 -0.515561 0.165786) 133: 1359.92 15.845289 ( 0.846452 0.363642 -3.872541) 134: 1370.92 15.078707 ( -2.877232 -2.485934 -0.787638) 135: 1378.84 10.272747 ( 0.404575 -0.623600 -3.117722) 136: 1385.37 0.612761 ( -0.028292 0.131565 0.771136) 137: 1404.76 12.384161 ( 0.920340 1.418959 3.086048) 138: 1425.00 5.995856 ( 1.709855 -1.608672 0.696007) 139: 1427.01 26.650185 ( -0.990502 0.042358 -5.066290) 140: 1437.47 75.306485 ( -0.780983 1.549888 8.502611) 141: 1446.90 48.995493 ( -5.140010 -4.672086 0.864522) 142: 1451.77 50.295797 ( -5.430302 -3.703740 -2.662692) 143: 1466.08 28.865416 ( 3.034442 -4.433642 0.020059) 144: 1470.86 2.599353 ( 1.519520 0.358800 -0.402088) 145: 1471.53 49.533146 ( -5.367109 -3.978102 2.214045) 146: 1488.24 5.194001 ( -0.510212 -1.162089 1.892943) 147: 1490.08 166.209513 ( -7.720858 10.311686 -0.516721) 148: 1507.91 371.327361 ( 14.280176 11.840020 5.217073) 149: 1510.59 3.388567 ( 0.999513 -1.542712 -0.097881) 150: 1512.89 91.176590 ( -3.642500 -2.642440 8.421775) 151: 1575.75 82.529627 ( -2.371427 2.264755 8.472122) 152: 1591.89 71.030583 ( 6.274026 5.621797 0.250157) 153: 1610.87 61.795023 ( -5.237687 5.861536 -0.063685) 154: 1632.88 4.345903 ( -0.314802 -0.051061 -2.060145) 155: 1633.55 14.150676 ( -0.135129 -0.357359 -3.742287) 156: 1658.64 37.399291 ( 4.894985 -3.663059 -0.142884) 157: 1659.47 19.713933 ( 1.854736 4.001821 -0.509226) 158: 1671.11 3.323154 ( -0.856569 1.596439 0.202054) 159: 1672.93 13.871333 ( -3.530156 -1.105686 0.432189) 160: 1673.50 110.144518 ( -4.187719 5.823500 7.661225) 161: 1690.11 83.486002 ( 2.553642 -4.242772 7.678789) 162: 3031.27 13.486542 ( 2.323292 -0.818104 -2.723887) 163: 3048.02 14.531339 ( 0.433674 2.636395 -2.718950) 164: 3087.78 1.975729 ( -0.328972 0.629678 1.212853) 165: 3095.14 11.513899 ( -2.065256 -1.149328 2.434679) 166: 3108.51 7.007794 ( -0.741801 -1.126487 2.277839) 167: 3155.95 0.179384 ( -0.013453 0.320479 -0.276581) 168: 3201.45 3.037168 ( -1.735197 -0.107139 -0.121575) 169: 3202.82 3.972366 ( -0.615790 -1.891635 -0.122001) 170: 3202.93 0.170845 ( -0.181612 0.369558 0.035910) 171: 3204.37 0.610697 ( 0.477091 0.617218 -0.046081) 172: 3207.28 7.748036 ( 2.738545 -0.400201 -0.297059) 173: 3208.68 16.585728 ( 2.400439 3.188147 -0.811998) 174: 3215.40 0.716781 ( -0.672639 -0.236490 -0.456519) 175: 3216.02 0.459045 ( -0.515886 0.416953 -0.138047) 176: 3216.24 1.320237 ( -0.502846 -0.887889 -0.528238) 177: 3217.27 0.418755 ( -0.445342 0.468850 -0.024601) 178: 3218.20 1.373936 ( -0.839694 -0.802073 -0.159780) 179: 3221.89 0.500787 ( -0.532197 0.465716 -0.025727) 180: 3224.77 3.962988 ( -1.975216 -0.228429 -0.096580) 181: 3225.25 6.360426 ( -1.248851 -2.179795 -0.222012) 182: 3225.46 4.205278 ( -1.432823 1.443277 0.263152) 183: 3228.50 0.700215 ( 0.610664 0.572105 0.000367) 184: 3231.20 5.748149 ( -1.363237 1.972234 -0.004896) 185: 3232.02 1.552382 ( 1.215441 0.249355 0.113609) 186: 3233.96 9.093888 ( 1.039849 -1.933162 2.067726) 187: 3246.96 15.113535 ( 2.076698 -2.128934 -2.503697) 188: 3487.13 204.763353 ( -6.543148 10.760247 -6.794678) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 181 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 564.64 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. 18.65 E(vib) ... 0.57 freq. 23.07 E(vib) ... 0.56 freq. 36.69 E(vib) ... 0.54 freq. 41.45 E(vib) ... 0.54 freq. 42.83 E(vib) ... 0.53 freq. 48.85 E(vib) ... 0.53 freq. 74.38 E(vib) ... 0.49 freq. 110.61 E(vib) ... 0.45 freq. 111.53 E(vib) ... 0.45 freq. 116.96 E(vib) ... 0.44 freq. 123.19 E(vib) ... 0.43 freq. 163.42 E(vib) ... 0.39 freq. 167.22 E(vib) ... 0.39 freq. 176.34 E(vib) ... 0.38 freq. 192.12 E(vib) ... 0.36 freq. 209.14 E(vib) ... 0.34 freq. 211.83 E(vib) ... 0.34 freq. 217.87 E(vib) ... 0.33 freq. 240.17 E(vib) ... 0.31 freq. 245.63 E(vib) ... 0.31 freq. 258.61 E(vib) ... 0.30 freq. 263.22 E(vib) ... 0.29 freq. 282.02 E(vib) ... 0.28 freq. 282.70 E(vib) ... 0.28 freq. 310.62 E(vib) ... 0.26 freq. 350.15 E(vib) ... 0.23 freq. 366.73 E(vib) ... 0.22 freq. 381.03 E(vib) ... 0.21 freq. 386.49 E(vib) ... 0.20 freq. 389.95 E(vib) ... 0.20 freq. 432.70 E(vib) ... 0.18 freq. 436.52 E(vib) ... 0.17 freq. 438.56 E(vib) ... 0.17 freq. 450.41 E(vib) ... 0.17 freq. 459.82 E(vib) ... 0.16 freq. 466.86 E(vib) ... 0.16 freq. 469.56 E(vib) ... 0.16 freq. 494.89 E(vib) ... 0.14 freq. 497.65 E(vib) ... 0.14 freq. 504.77 E(vib) ... 0.14 freq. 519.42 E(vib) ... 0.13 freq. 522.82 E(vib) ... 0.13 freq. 569.45 E(vib) ... 0.11 freq. 602.86 E(vib) ... 0.10 freq. 627.29 E(vib) ... 0.09 freq. 630.20 E(vib) ... 0.09 freq. 635.73 E(vib) ... 0.09 freq. 649.43 E(vib) ... 0.08 freq. 651.69 E(vib) ... 0.08 freq. 655.88 E(vib) ... 0.08 freq. 672.16 E(vib) ... 0.08 freq. 674.57 E(vib) ... 0.08 freq. 702.45 E(vib) ... 0.07 freq. 723.57 E(vib) ... 0.06 freq. 750.59 E(vib) ... 0.06 freq. 752.81 E(vib) ... 0.06 freq. 754.54 E(vib) ... 0.06 freq. 761.22 E(vib) ... 0.06 freq. 769.76 E(vib) ... 0.05 freq. 770.58 E(vib) ... 0.05 freq. 774.39 E(vib) ... 0.05 freq. 777.06 E(vib) ... 0.05 freq. 781.22 E(vib) ... 0.05 freq. 814.85 E(vib) ... 0.05 freq. 825.56 E(vib) ... 0.04 freq. 837.72 E(vib) ... 0.04 freq. 854.65 E(vib) ... 0.04 freq. 877.40 E(vib) ... 0.04 freq. 892.27 E(vib) ... 0.03 freq. 895.93 E(vib) ... 0.03 freq. 903.56 E(vib) ... 0.03 freq. 908.70 E(vib) ... 0.03 freq. 915.67 E(vib) ... 0.03 freq. 924.72 E(vib) ... 0.03 freq. 948.34 E(vib) ... 0.03 freq. 962.36 E(vib) ... 0.03 freq. 974.30 E(vib) ... 0.03 freq. 978.79 E(vib) ... 0.03 freq. 980.26 E(vib) ... 0.02 freq. 986.78 E(vib) ... 0.02 freq. 1003.15 E(vib) ... 0.02 freq. 1005.74 E(vib) ... 0.02 freq. 1012.94 E(vib) ... 0.02 freq. 1015.39 E(vib) ... 0.02 freq. 1017.10 E(vib) ... 0.02 freq. 1025.83 E(vib) ... 0.02 freq. 1031.55 E(vib) ... 0.02 freq. 1034.05 E(vib) ... 0.02 freq. 1034.34 E(vib) ... 0.02 freq. 1035.16 E(vib) ... 0.02 freq. 1038.62 E(vib) ... 0.02 freq. 1047.70 E(vib) ... 0.02 freq. 1050.06 E(vib) ... 0.02 freq. 1066.14 E(vib) ... 0.02 freq. 1070.52 E(vib) ... 0.02 freq. 1072.09 E(vib) ... 0.02 freq. 1075.63 E(vib) ... 0.02 freq. 1078.43 E(vib) ... 0.02 freq. 1090.72 E(vib) ... 0.02 freq. 1112.07 E(vib) ... 0.01 freq. 1113.62 E(vib) ... 0.01 freq. 1117.03 E(vib) ... 0.01 freq. 1119.14 E(vib) ... 0.01 freq. 1122.15 E(vib) ... 0.01 freq. 1136.63 E(vib) ... 0.01 freq. 1139.65 E(vib) ... 0.01 freq. 1140.01 E(vib) ... 0.01 freq. 1140.50 E(vib) ... 0.01 freq. 1147.21 E(vib) ... 0.01 freq. 1150.73 E(vib) ... 0.01 freq. 1228.84 E(vib) ... 0.01 freq. 1243.37 E(vib) ... 0.01 freq. 1253.65 E(vib) ... 0.01 freq. 1256.82 E(vib) ... 0.01 freq. 1257.80 E(vib) ... 0.01 freq. 1266.47 E(vib) ... 0.01 freq. 1275.85 E(vib) ... 0.01 freq. 1279.93 E(vib) ... 0.01 freq. 1297.88 E(vib) ... 0.01 freq. 1317.62 E(vib) ... 0.01 freq. 1321.78 E(vib) ... 0.01 freq. 1341.69 E(vib) ... 0.01 freq. 1351.58 E(vib) ... 0.01 freq. 1355.16 E(vib) ... 0.01 freq. 1356.01 E(vib) ... 0.01 freq. 1359.92 E(vib) ... 0.01 freq. 1370.92 E(vib) ... 0.01 freq. 1378.84 E(vib) ... 0.01 freq. 1385.37 E(vib) ... 0.00 freq. 1404.76 E(vib) ... 0.00 freq. 1425.00 E(vib) ... 0.00 freq. 1427.01 E(vib) ... 0.00 freq. 1437.47 E(vib) ... 0.00 freq. 1446.90 E(vib) ... 0.00 freq. 1451.77 E(vib) ... 0.00 freq. 1466.08 E(vib) ... 0.00 freq. 1470.86 E(vib) ... 0.00 freq. 1471.53 E(vib) ... 0.00 freq. 1488.24 E(vib) ... 0.00 freq. 1490.08 E(vib) ... 0.00 freq. 1507.91 E(vib) ... 0.00 freq. 1510.59 E(vib) ... 0.00 freq. 1512.89 E(vib) ... 0.00 freq. 1575.75 E(vib) ... 0.00 freq. 1591.89 E(vib) ... 0.00 freq. 1610.87 E(vib) ... 0.00 freq. 1632.88 E(vib) ... 0.00 freq. 1633.55 E(vib) ... 0.00 freq. 1658.64 E(vib) ... 0.00 freq. 1659.47 E(vib) ... 0.00 freq. 1671.11 E(vib) ... 0.00 freq. 1672.93 E(vib) ... 0.00 freq. 1673.50 E(vib) ... 0.00 freq. 1690.11 E(vib) ... 0.00 freq. 3031.27 E(vib) ... 0.00 freq. 3048.02 E(vib) ... 0.00 freq. 3087.78 E(vib) ... 0.00 freq. 3095.14 E(vib) ... 0.00 freq. 3108.51 E(vib) ... 0.00 freq. 3155.95 E(vib) ... 0.00 freq. 3201.45 E(vib) ... 0.00 freq. 3202.82 E(vib) ... 0.00 freq. 3202.93 E(vib) ... 0.00 freq. 3204.37 E(vib) ... 0.00 freq. 3207.28 E(vib) ... 0.00 freq. 3208.68 E(vib) ... 0.00 freq. 3215.40 E(vib) ... 0.00 freq. 3216.02 E(vib) ... 0.00 freq. 3216.24 E(vib) ... 0.00 freq. 3217.27 E(vib) ... 0.00 freq. 3218.20 E(vib) ... 0.00 freq. 3221.89 E(vib) ... 0.00 freq. 3224.77 E(vib) ... 0.00 freq. 3225.25 E(vib) ... 0.00 freq. 3225.46 E(vib) ... 0.00 freq. 3228.50 E(vib) ... 0.00 freq. 3231.20 E(vib) ... 0.00 freq. 3232.02 E(vib) ... 0.00 freq. 3233.96 E(vib) ... 0.00 freq. 3246.96 E(vib) ... 0.00 freq. 3487.13 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 ... -1577.88212868 Eh Zero point energy ... 0.50991397 Eh 319.98 kcal/mol Thermal vibrational correction ... 0.02516101 Eh 15.79 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -1577.34422116 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02799355 Eh 17.57 kcal/mol Non-thermal (ZPE) correction 0.50991397 Eh 319.98 kcal/mol ----------------------------------------------------------------------- Total correction 0.53790752 Eh 337.54 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -1577.34422116 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -1577.34327695 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: 0.003862 0.003712 0.003120 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 ... 0.04376415 Eh 27.46 kcal/mol Rotational entropy ... 0.01749985 Eh 10.98 kcal/mol Translational entropy ... 0.02132282 Eh 13.38 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.08324128 Eh 52.23 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -1577.34327695 Eh Total entropy correction ... -0.08324128 Eh -52.23 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -1577.42651823 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.45561045 Eh 285.90 kcal/mol Timings for individual modules: Sum of individual times ... 10148.938 sec (= 169.149 min) GTO integral calculation ... 4.835 sec (= 0.081 min) 0.0 % SCF iterations ... 382.052 sec (= 6.368 min) 3.8 % Analytical frequency calculation... 9762.051 sec (= 162.701 min) 96.2 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 49 minutes 13 seconds 627 msec