***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 009_Freq_OH.inp | 1> #Calculationg Frequencies for [MnIV(O)(H3buea)]-+H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz -1 5 | 12> Mn 0.084105751949 0.12449848898746 0.13910054828441 newGTO "def2-TZVPP" end | 13> O 0.18458994126641 0.25040261996302 2.01439926387495 newGTO "def2-TZVP" end | 14> H 0.82620757009139 0.91468465588708 2.28797907597478 newGTO "def2-TZVP" end | 15> N 2.06450182762696 0.11353132801223 -0.16122963593483 newGTO "def2-TZVP" end | 16> N -1.73095857267735 0.91324187526374 -0.04567511419643 newGTO "def2-TZVP" end | 17> N -0.24833459795925 -1.87196062336089 -0.29762242528668 newGTO "def2-TZVP" end | 18> N 0.09544340479692 0.30791045518185 -1.9712358548709 newGTO "def2-TZVP" end | 19> C -2.61540791586013 1.51976951009567 0.80790697259953 | 20> O -3.73088043357492 1.93279376468921 0.44194946282764 | 21> N -2.1829329743573 1.66874930288011 2.09055124454076 | 22> C -2.90727867949002 2.3402579190541 3.15927928924821 | 23> C -3.18515475157738 3.79935907599104 2.78520592388053 | 24> C -2.00746435238422 2.3057532148666 4.39233103152721 | 25> C -4.22381099185694 1.62319300942291 3.4743717992077 | 26> H -4.86007604469964 1.59924186820485 2.57665385652822 | 27> H -4.76816341022983 2.13758167222197 4.28533567774467 | 28> H -4.02866305811431 0.584298282477 3.79241117201748 | 29> H -2.23777939828437 4.33238605965595 2.59254625219229 | 30> H -3.71660676126936 4.31993469361624 3.6009861122978 | 31> H -3.80001665636236 3.84358907764801 1.87365927026879 | 32> H -1.06006237603488 2.84113558981744 4.20605762166018 | 33> H -1.76489688203437 1.26830652036646 4.68045850463664 | 34> H -2.51058497607482 2.78868824991175 5.24632659995357 | 35> C -2.22336646319333 0.71455504351301 -1.39107590489891 | 36> C -1.11231679610868 1.0656517359477 -2.34534009960416 | 37> H -3.09587503402848 1.35938398234498 -1.57794656086466 | 38> H -2.55178984939179 -0.33188777878769 -1.55418984773327 | 39> H -0.88355853804635 2.13601979837231 -2.23922593230076 | 40> H -1.37869232787625 0.87085387804682 -3.40071989871707 | 41> C 0.06875783647197 -1.06184412586132 -2.54839399635843 | 42> C 0.39758792600663 -2.15775107804186 -1.541972409709 | 43> H 0.73999277964819 -1.09712347063047 -3.42421398285093 | 44> H -0.95294683709424 -1.23304508559722 -2.91108353048073 | 45> H 1.49510818082346 -2.23824033642777 -1.4136916812351 | 46> H 0.04919790397241 -3.1202303879141 -1.95740405666179 | 47> C -0.94334381490321 -2.85858354260673 0.2946412881377 | 48> N -1.51451212405055 -2.49299901002243 1.49566653546725 | 49> C -2.19911059432906 -3.3804025306107 2.42248545781441 | 50> C -3.47267526878194 -3.93763143911286 1.78080825789306 | 51> C -2.57515105663952 -2.54102845788145 3.6403604790517 | 52> C -1.28663827515134 -4.52744823383044 2.86932727611992 | 53> H -4.14994468767271 -3.11211570589326 1.5005108080984 | 54> H -4.00634054984427 -4.60544076933784 2.47962307448744 | 55> H -3.21465979997707 -4.50090091834977 0.87148774184983 | 56> H -0.9638804921439 -5.1119781977497 1.99426032997227 | 57> H -1.80866607287305 -5.19620458685692 3.57628402543487 | 58> H -0.38959606031568 -4.12447877743294 3.37192590347315 | 59> H -3.2205594542543 -1.69305786337928 3.35329599215261 | 60> H -1.67430323474208 -2.13516601561742 4.13342740269073 | 61> H -3.11936361282365 -3.15532788016015 4.37656681935893 | 62> O -1.09990297451999 -4.00899613730738 -0.16447577424427 | 63> C 1.33095366739541 1.05428539496625 -2.24928582714665 | 64> C 2.48763637333728 0.4398102717549 -1.50900482905891 | 65> H 1.16868794529406 2.08218098759084 -1.89022483593519 | 66> H 1.52598183412057 1.10267554096538 -3.33756634937158 | 67> H 3.33660967477458 1.14915813859183 -1.52037219254402 | 68> H 2.85202734087787 -0.46112035482251 -2.03989250422638 | 69> C 3.05426219354806 -0.5009226233125 0.55712372511024 | 70> N 2.66961330645124 -1.09038411241109 1.72447260011247 | 71> C 3.56157038590469 -1.65624166572949 2.72766010313487 | 72> C 4.36567795817159 -2.81909424922475 2.14543908721689 | 73> C 2.67475050367844 -2.17696134820611 3.85435406290594 | 74> C 4.50877348664262 -0.58697564634188 3.27904880372132 | 75> O 4.23138504713939 -0.53650366094942 0.15761895613209 | 76> H 3.68512006588999 -3.59356893515708 1.75217459664545 | 77> H 5.00368684266204 -3.27709923823774 2.9214352344456 | 78> H 5.00046642789254 -2.46374005626443 1.32049830910906 | 79> H 5.12400558215488 -0.17115170320817 2.46594319273584 | 80> H 5.1781171904464 -1.00876544360319 4.04952155463973 | 81> H 3.93296827415504 0.23651311094303 3.73682048703353 | 82> H 1.97012935234886 -2.94101043399654 3.48158730527928 | 83> H 2.08533088115029 -1.35972711883603 4.30529180339449 | 84> H 3.29028843900024 -2.63148586834494 4.64798105798087 | 85> H 1.69515369092441 -0.93910208285109 1.98932852169013 | 86> H -1.21146001741926 -1.59709946341179 1.86326164720513 | 87> H -1.30580304742922 1.179905150684 2.30787416376231 | 88> * | 89> | 90> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn 0.084106 0.124498 0.139101 O 0.184590 0.250403 2.014399 H 0.826208 0.914685 2.287979 N 2.064502 0.113531 -0.161230 N -1.730959 0.913242 -0.045675 N -0.248335 -1.871961 -0.297622 N 0.095443 0.307910 -1.971236 C -2.615408 1.519770 0.807907 O -3.730880 1.932794 0.441949 N -2.182933 1.668749 2.090551 C -2.907279 2.340258 3.159279 C -3.185155 3.799359 2.785206 C -2.007464 2.305753 4.392331 C -4.223811 1.623193 3.474372 H -4.860076 1.599242 2.576654 H -4.768163 2.137582 4.285336 H -4.028663 0.584298 3.792411 H -2.237779 4.332386 2.592546 H -3.716607 4.319935 3.600986 H -3.800017 3.843589 1.873659 H -1.060062 2.841136 4.206058 H -1.764897 1.268307 4.680459 H -2.510585 2.788688 5.246327 C -2.223366 0.714555 -1.391076 C -1.112317 1.065652 -2.345340 H -3.095875 1.359384 -1.577947 H -2.551790 -0.331888 -1.554190 H -0.883559 2.136020 -2.239226 H -1.378692 0.870854 -3.400720 C 0.068758 -1.061844 -2.548394 C 0.397588 -2.157751 -1.541972 H 0.739993 -1.097123 -3.424214 H -0.952947 -1.233045 -2.911084 H 1.495108 -2.238240 -1.413692 H 0.049198 -3.120230 -1.957404 C -0.943344 -2.858584 0.294641 N -1.514512 -2.492999 1.495667 C -2.199111 -3.380403 2.422485 C -3.472675 -3.937631 1.780808 C -2.575151 -2.541028 3.640360 C -1.286638 -4.527448 2.869327 H -4.149945 -3.112116 1.500511 H -4.006341 -4.605441 2.479623 H -3.214660 -4.500901 0.871488 H -0.963880 -5.111978 1.994260 H -1.808666 -5.196205 3.576284 H -0.389596 -4.124479 3.371926 H -3.220559 -1.693058 3.353296 H -1.674303 -2.135166 4.133427 H -3.119364 -3.155328 4.376567 O -1.099903 -4.008996 -0.164476 C 1.330954 1.054285 -2.249286 C 2.487636 0.439810 -1.509005 H 1.168688 2.082181 -1.890225 H 1.525982 1.102676 -3.337566 H 3.336610 1.149158 -1.520372 H 2.852027 -0.461120 -2.039893 C 3.054262 -0.500923 0.557124 N 2.669613 -1.090384 1.724473 C 3.561570 -1.656242 2.727660 C 4.365678 -2.819094 2.145439 C 2.674751 -2.176961 3.854354 C 4.508773 -0.586976 3.279049 O 4.231385 -0.536504 0.157619 H 3.685120 -3.593569 1.752175 H 5.003687 -3.277099 2.921435 H 5.000466 -2.463740 1.320498 H 5.124006 -0.171152 2.465943 H 5.178117 -1.008765 4.049522 H 3.932968 0.236513 3.736820 H 1.970129 -2.941010 3.481587 H 2.085331 -1.359727 4.305292 H 3.290288 -2.631486 4.647981 H 1.695154 -0.939102 1.989329 H -1.211460 -1.597099 1.863262 H -1.305803 1.179905 2.307874 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 0.158937 0.235268 0.262862 1 O 8.0000 0 15.999 0.348824 0.473192 3.806663 2 H 1.0000 0 1.008 1.561306 1.728503 4.323654 3 N 7.0000 0 14.007 3.901343 0.214543 -0.304680 4 N 7.0000 0 14.007 -3.271038 1.725777 -0.086313 5 N 7.0000 0 14.007 -0.469284 -3.537493 -0.562425 6 N 7.0000 0 14.007 0.180362 0.581866 -3.725096 7 C 6.0000 0 12.011 -4.942405 2.871948 1.526723 8 O 8.0000 0 15.999 -7.050342 3.652451 0.835163 9 N 7.0000 0 14.007 -4.125145 3.153479 3.950569 10 C 6.0000 0 12.011 -5.493960 4.422447 5.970173 11 C 6.0000 0 12.011 -6.019070 7.179748 5.263276 12 C 6.0000 0 12.011 -3.793558 4.357242 8.300303 13 C 6.0000 0 12.011 -7.981846 3.067390 6.565611 14 H 1.0000 0 1.008 -9.184213 3.022129 4.869170 15 H 1.0000 0 1.008 -9.010523 4.039444 8.098111 16 H 1.0000 0 1.008 -7.613070 1.104164 7.166619 17 H 1.0000 0 1.008 -4.228790 8.187023 4.899202 18 H 1.0000 0 1.008 -7.023369 8.163493 6.804878 19 H 1.0000 0 1.008 -7.180991 7.263331 3.540703 20 H 1.0000 0 1.008 -2.003228 5.368968 7.948297 21 H 1.0000 0 1.008 -3.335172 2.396752 8.844785 22 H 1.0000 0 1.008 -4.744318 5.269857 9.914120 23 C 6.0000 0 12.011 -4.201554 1.350313 -2.628752 24 C 6.0000 0 12.011 -2.101974 2.013790 -4.432050 25 H 1.0000 0 1.008 -5.850356 2.568863 -2.981887 26 H 1.0000 0 1.008 -4.822184 -0.627177 -2.936993 27 H 1.0000 0 1.008 -1.669684 4.036492 -4.231524 28 H 1.0000 0 1.008 -2.605351 1.645675 -6.426429 29 C 6.0000 0 12.011 0.129933 -2.006595 -4.815767 30 C 6.0000 0 12.011 0.751332 -4.077559 -2.913906 31 H 1.0000 0 1.008 1.398384 -2.073263 -6.470827 32 H 1.0000 0 1.008 -1.800809 -2.330118 -5.501151 33 H 1.0000 0 1.008 2.825345 -4.229661 -2.671490 34 H 1.0000 0 1.008 0.092971 -5.896381 -3.698958 35 C 6.0000 0 12.011 -1.782661 -5.401940 0.556791 36 N 7.0000 0 14.007 -2.862013 -4.711085 2.826400 37 C 6.0000 0 12.011 -4.155717 -6.388035 4.577834 38 C 6.0000 0 12.011 -6.562405 -7.441045 3.365240 39 C 6.0000 0 12.011 -4.866330 -4.801848 6.879284 40 C 6.0000 0 12.011 -2.431394 -8.555637 5.422243 41 H 1.0000 0 1.008 -7.842259 -5.881046 2.835554 42 H 1.0000 0 1.008 -7.570886 -8.703022 4.685809 43 H 1.0000 0 1.008 -6.074827 -8.505470 1.646873 44 H 1.0000 0 1.008 -1.821470 -9.660239 3.768606 45 H 1.0000 0 1.008 -3.417884 -9.819404 6.758197 46 H 1.0000 0 1.008 -0.736230 -7.794135 6.372017 47 H 1.0000 0 1.008 -6.085975 -3.199416 6.336811 48 H 1.0000 0 1.008 -3.163975 -4.034879 7.811046 49 H 1.0000 0 1.008 -5.894743 -5.962706 8.270513 50 O 8.0000 0 15.999 -2.078515 -7.575905 -0.310814 51 C 6.0000 0 12.011 2.515138 1.992311 -4.250534 52 C 6.0000 0 12.011 4.700951 0.831121 -2.851606 53 H 1.0000 0 1.008 2.208500 3.934752 -3.572007 54 H 1.0000 0 1.008 2.883688 2.083755 -6.307086 55 H 1.0000 0 1.008 6.305279 2.171594 -2.873087 56 H 1.0000 0 1.008 5.389551 -0.871391 -3.854838 57 C 6.0000 0 12.011 5.771719 -0.946607 1.052811 58 N 7.0000 0 14.007 5.044838 -2.060527 3.258781 59 C 6.0000 0 12.011 6.730393 -3.129843 5.154531 60 C 6.0000 0 12.011 8.249936 -5.327316 4.054292 61 C 6.0000 0 12.011 5.054546 -4.113861 7.283674 62 C 6.0000 0 12.011 8.520347 -1.109223 6.196504 63 O 8.0000 0 15.999 7.996159 -1.013845 0.297857 64 H 1.0000 0 1.008 6.963868 -6.790861 3.311130 65 H 1.0000 0 1.008 9.455598 -6.192820 5.520713 66 H 1.0000 0 1.008 9.449512 -4.655794 2.495380 67 H 1.0000 0 1.008 9.682967 -0.323430 4.659957 68 H 1.0000 0 1.008 9.785223 -1.906290 7.652487 69 H 1.0000 0 1.008 7.432233 0.446945 7.061567 70 H 1.0000 0 1.008 3.723005 -5.557704 6.579247 71 H 1.0000 0 1.008 3.940704 -2.569512 8.135822 72 H 1.0000 0 1.008 6.217744 -4.972788 8.783411 73 H 1.0000 0 1.008 3.203376 -1.774646 3.759286 74 H 1.0000 0 1.008 -2.289328 -3.018081 3.521054 75 H 1.0000 0 1.008 -2.467610 2.229698 4.361250 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.882204610343 0.00000000 0.00000000 H 2 1 0 0.963218416798 111.38778000 0.00000000 N 1 2 3 2.003069423344 95.56465716 45.67181143 N 1 2 3 1.987640983018 96.59370983 249.81647546 N 1 2 3 2.070529528688 106.45247510 144.67047134 N 1 2 3 2.118322030806 170.57385321 336.71402845 C 5 1 2 1.370667279602 134.98715648 7.36314766 O 8 5 1 1.244505070949 122.82668230 180.59793239 N 8 5 1 1.361765722153 115.47073714 1.87548381 C 10 8 5 1.455259480534 125.74134573 176.62678457 C 11 10 8 1.531705644140 110.51844714 300.70627098 C 11 10 8 1.526850679344 106.81702150 182.25717080 C 11 10 8 1.531901662628 111.27396879 63.08760605 H 14 11 10 1.100592739956 109.83112794 300.46154293 H 14 11 10 1.103892052737 110.90264345 180.01422189 H 14 11 10 1.103872280827 110.35679274 59.99489334 H 12 11 10 1.103972633011 110.29644159 301.12772591 H 12 11 10 1.104055038522 110.85697617 181.15431389 H 12 11 10 1.100422081164 109.99616780 60.63783065 H 13 11 10 1.104039209187 111.00822740 61.16414010 H 13 11 10 1.103699262644 111.19761616 300.72856383 H 13 11 10 1.102572011684 110.28507804 180.88705181 C 5 1 2 1.446390429786 110.05008182 191.40247803 C 7 1 2 1.474045636131 107.03530552 279.84936621 H 24 5 1 1.100906993618 110.31868618 194.49878374 H 24 5 1 1.108833016867 111.54952601 75.66846117 H 25 7 1 1.099671926618 107.78356626 83.68016991 H 25 7 1 1.105770613528 110.42911436 201.77956956 C 7 1 2 1.486624112589 107.87235984 160.18896276 C 6 1 2 1.430838556471 107.67052794 212.60835264 H 30 7 1 1.104020665499 109.05742905 219.85387138 H 30 7 1 1.097603711165 106.78082237 104.10743223 H 31 6 1 1.107919300196 111.16214241 75.46494938 H 31 6 1 1.104683430977 111.02065569 194.47463798 C 6 1 2 1.344335859321 134.24584815 35.42070987 N 36 6 1 1.379255934394 113.77804677 356.16914224 C 37 36 6 1.454356692384 126.02389684 186.87388555 C 38 37 36 1.531084800194 110.27564180 295.01094609 C 38 37 36 1.526163435094 106.79438878 176.41806929 C 38 37 36 1.532314324519 111.24040256 57.57943659 H 39 38 37 1.103964108076 110.15525497 300.63291964 H 39 38 37 1.104133181115 110.91063425 180.56031544 H 39 38 37 1.100321902572 109.73111249 59.98594552 H 41 38 37 1.100722501565 109.89535699 300.43074304 H 41 38 37 1.104326005629 111.00851960 179.74632132 H 41 38 37 1.104388744149 110.07543752 59.87869222 H 40 38 37 1.103635876769 111.04541141 58.78446432 H 40 38 37 1.104249116570 110.94408293 298.52814051 H 40 38 37 1.102511161861 110.36783868 178.83315046 O 36 6 1 1.248498452332 125.38529651 175.38347830 C 7 1 2 1.469990798205 103.70354662 38.75777259 C 4 1 2 1.449827149733 115.25813762 198.38488669 H 52 7 1 1.100828919186 106.76908159 289.67784551 H 52 7 1 1.106676143730 110.87474848 172.49423859 H 53 4 1 1.106372125323 112.19695098 135.32801687 H 53 4 1 1.107383625838 111.01467518 252.87105603 C 4 1 2 1.368652911286 129.69801300 39.19988914 N 58 4 1 1.363129857880 116.07546433 352.88229821 C 59 58 4 1.456766065110 125.79802267 187.96415595 C 60 59 58 1.528985425076 110.80565394 297.78059846 C 60 59 58 1.525463133024 106.57482582 179.19411535 C 60 59 58 1.531193336388 110.82364041 60.25813546 O 58 4 1 1.243578820631 121.92102339 171.82756456 H 61 60 59 1.103461391912 110.19080991 302.62584498 H 61 60 59 1.104080580014 110.59516949 182.78684163 H 61 60 59 1.099891036026 110.08451150 62.11636100 H 63 60 59 1.101163392802 110.08539445 299.71801150 H 63 60 59 1.104335042821 111.06703108 179.26368250 H 63 60 59 1.104192143671 110.33465877 59.33313026 H 62 60 59 1.104181610058 110.96730587 59.33161774 H 62 60 59 1.103916719174 111.06349760 299.15295847 H 62 60 59 1.102417024787 110.35605633 179.39108902 H 59 58 4 1.021081022229 115.30019334 354.53315532 H 37 36 6 1.014693423219 115.20166567 349.62651187 H 10 8 5 1.027401949126 114.72826753 350.85857468 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.556851241552 0.00000000 0.00000000 H 2 1 0 1.820219014898 111.38778000 0.00000000 N 1 2 3 3.785252637351 95.56465716 45.67181143 N 1 2 3 3.756097110461 96.59370983 249.81647546 N 1 2 3 3.912733761418 106.45247510 144.67047134 N 1 2 3 4.003048501675 170.57385321 336.71402845 C 5 1 2 2.590185779174 134.98715648 7.36314766 O 8 5 1 2.351773756370 122.82668230 180.59793239 N 8 5 1 2.573364273430 115.47073714 1.87548381 C 10 8 5 2.750041872002 125.74134573 176.62678457 C 11 10 8 2.894504185206 110.51844714 300.70627098 C 11 10 8 2.885329631352 106.81702150 182.25717080 C 11 10 8 2.894874606466 111.27396879 63.08760605 H 14 11 10 2.079818863498 109.83112794 300.46154293 H 14 11 10 2.086053661085 110.90264345 180.01422189 H 14 11 10 2.086016297589 110.35679274 59.99489334 H 12 11 10 2.086205935735 110.29644159 301.12772591 H 12 11 10 2.086361659582 110.85697617 181.15431389 H 12 11 10 2.079496365119 109.99616780 60.63783065 H 13 11 10 2.086331746474 111.00822740 61.16414010 H 13 11 10 2.085689340609 111.19761616 300.72856383 H 13 11 10 2.083559145009 110.28507804 180.88705181 C 5 1 2 2.733281795020 110.05008182 191.40247803 C 7 1 2 2.785542561189 107.03530552 279.84936621 H 24 5 1 2.080412716857 110.31868618 194.49878374 H 24 5 1 2.095390730128 111.54952601 75.66846117 H 25 7 1 2.078078778470 107.78356626 83.68016991 H 25 7 1 2.089603626507 110.42911436 201.77956956 C 7 1 2 2.809312436877 107.87235984 160.18896276 C 6 1 2 2.703893013586 107.67052794 212.60835264 H 30 7 1 2.086296703982 109.05742905 219.85387138 H 30 7 1 2.074170417678 106.78082237 104.10743223 H 31 6 1 2.093664055856 111.16214241 75.46494938 H 31 6 1 2.087549149227 111.02065569 194.47463798 C 6 1 2 2.540426606127 134.24584815 35.42070987 N 36 6 1 2.606415984591 113.77804677 356.16914224 C 37 36 6 2.748335849641 126.02389684 186.87388555 C 38 37 36 2.893330960175 110.27564180 295.01094609 C 38 37 36 2.884030927933 106.79438878 176.41806929 C 38 37 36 2.895654424426 111.24040256 57.57943659 H 39 38 37 2.086189825942 110.15525497 300.63291964 H 39 38 37 2.086509327682 110.91063425 180.56031544 H 39 38 37 2.079307055016 109.73111249 59.98594552 H 41 38 37 2.080064077403 109.89535699 300.43074304 H 41 38 37 2.086873713207 111.00851960 179.74632132 H 41 38 37 2.086992271828 110.07543752 59.87869222 H 40 38 37 2.085569558663 111.04541141 58.78446432 H 40 38 37 2.086728413941 110.94408293 298.52814051 H 40 38 37 2.083444155509 110.36783868 178.83315046 O 36 6 1 2.359320153533 125.38529651 175.38347830 C 7 1 2 2.777880027991 103.70354662 38.75777259 C 4 1 2 2.739776254520 115.25813762 198.38488669 H 52 7 1 2.080265177562 106.76908159 289.67784551 H 52 7 1 2.091314830593 110.87474848 172.49423859 H 53 4 1 2.090740319065 112.19695098 135.32801687 H 53 4 1 2.092651778023 111.01467518 252.87105603 C 4 1 2 2.586379174725 129.69801300 39.19988914 N 58 4 1 2.575942116364 116.07546433 352.88229821 C 59 58 4 2.752888904247 125.79802267 187.96415595 C 60 59 58 2.889363716151 110.80565394 297.78059846 C 60 59 58 2.882707548809 106.57482582 179.19411535 C 60 59 58 2.893536063858 110.82364041 60.25813546 O 58 4 1 2.350023396938 121.92102339 171.82756456 H 61 60 59 2.085239830070 110.19080991 302.62584498 H 61 60 59 2.086409926007 110.59516949 182.78684163 H 61 60 59 2.078492835244 110.08451150 62.11636100 H 63 60 59 2.080897241096 110.08539445 299.71801150 H 63 60 59 2.086890791025 111.06703108 179.26368250 H 63 60 59 2.086620750766 110.33465877 59.33313026 H 62 60 59 2.086600845121 110.96730587 59.33161774 H 62 60 59 2.086100273896 111.06349760 299.15295847 H 62 60 59 2.083266262219 110.35605633 179.39108902 H 59 58 4 1.929563492556 115.30019334 354.53315532 H 37 36 6 1.917492679775 115.20166567 349.62651187 H 10 8 5 1.941508313305 114.72826753 350.85857468 --------------------- BASIS SET INFORMATION --------------------- There are 8 groups of distinct atoms Group 1 Type Mn : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 8 Type H : 4s contracted to 2s pattern {31} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8O basis set group => 6 Atom 9N basis set group => 7 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14H basis set group => 8 Atom 15H basis set group => 8 Atom 16H basis set group => 8 Atom 17H basis set group => 8 Atom 18H basis set group => 8 Atom 19H basis set group => 8 Atom 20H basis set group => 8 Atom 21H basis set group => 8 Atom 22H basis set group => 8 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25H basis set group => 8 Atom 26H basis set group => 8 Atom 27H basis set group => 8 Atom 28H basis set group => 8 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31H basis set group => 8 Atom 32H basis set group => 8 Atom 33H basis set group => 8 Atom 34H basis set group => 8 Atom 35C basis set group => 5 Atom 36N basis set group => 7 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41H basis set group => 8 Atom 42H basis set group => 8 Atom 43H basis set group => 8 Atom 44H basis set group => 8 Atom 45H basis set group => 8 Atom 46H basis set group => 8 Atom 47H basis set group => 8 Atom 48H basis set group => 8 Atom 49H basis set group => 8 Atom 50O basis set group => 6 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53H basis set group => 8 Atom 54H basis set group => 8 Atom 55H basis set group => 8 Atom 56H basis set group => 8 Atom 57C basis set group => 5 Atom 58N basis set group => 7 Atom 59C basis set group => 5 Atom 60C basis set group => 5 Atom 61C basis set group => 5 Atom 62C basis set group => 5 Atom 63O basis set group => 6 Atom 64H basis set group => 8 Atom 65H basis set group => 8 Atom 66H basis set group => 8 Atom 67H basis set group => 8 Atom 68H basis set group => 8 Atom 69H basis set group => 8 Atom 70H basis set group => 8 Atom 71H basis set group => 8 Atom 72H basis set group => 8 Atom 73H basis set group => 8 Atom 74H basis set group => 8 Atom 75H basis set group => 8 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8O basis set group => 2 Atom 9N basis set group => 4 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35C basis set group => 5 Atom 36N basis set group => 4 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50O basis set group => 2 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53H basis set group => 3 Atom 54H basis set group => 3 Atom 55H basis set group => 3 Atom 56H basis set group => 3 Atom 57C basis set group => 5 Atom 58N basis set group => 4 Atom 59C basis set group => 5 Atom 60C basis set group => 5 Atom 61C basis set group => 5 Atom 62C basis set group => 5 Atom 63O basis set group => 2 Atom 64H basis set group => 3 Atom 65H basis set group => 3 Atom 66H basis set group => 3 Atom 67H basis set group => 3 Atom 68H basis set group => 3 Atom 69H basis set group => 3 Atom 70H basis set group => 3 Atom 71H basis set group => 3 Atom 72H basis set group => 3 Atom 73H basis set group => 3 Atom 74H basis set group => 3 Atom 75H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 637 # of primitive gaussian functions ... 1165 # of contracted shells ... 323 # of contracted basis functions ... 687 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1147 # of primitive gaussian functions ... 3035 # of contracted shells ... 718 # of contracted aux-basis functions ... 2130 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.10 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.008 sec) 38490 of 52326 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.007 sec) Storage of shell pair data ... done ( 0.005 sec) Shell pair data done in ( 0.021 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.602 sec ( 0.027 min) One electron matrix time ... 0.544 sec ( 0.009 min) = 34.0% Schwartz matrix evaluation time ... 0.520 sec ( 0.009 min) = 32.5% Two index repulsion integral time ... 0.149 sec ( 0.002 min) = 9.3% Cholesky decomposition of V ... 0.335 sec ( 0.006 min) = 20.9% 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 .... 2130 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 009_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... -1 Multiplicity Mult .... 5 Number of Electrons NEL .... 276 Basis Dimension Dim .... 687 Nuclear Repulsion ENuc .... 4742.0649728785 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.959e-04 Time for diagonalization ... 0.088 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.081 sec Total time needed ... 0.172 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) ... 90608 ( 0.0 sec) # of grid points (after weights+screening) ... 78071 ( 0.3 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 ... 78071 Total number of batches ... 1259 Average number of points per batch ... 62 Average number of grid points per atom ... 1027 Average number of shells per batch ... 197.32 (61.09%) Average number of basis functions per batch ... 420.93 (61.27%) Average number of large shells per batch ... 128.12 (64.93%) Average number of large basis fcns per batch ... 279.10 (66.31%) Maximum spatial batch extension ... 7.95, 18.66, 9.43 au Average spatial batch extension ... 0.11, 0.13, 0.13 au Time for grid setup = 0.565 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.3 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 274.952271113 EX = -218.832904439 EC = -9.608472304 EX+EC = -228.441376744 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.4 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) ... 33288 ( 0.0 sec) # of grid points (after weights+screening) ... 28959 ( 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 ... 28959 Total number of batches ... 489 Average number of points per batch ... 59 Average number of grid points per atom ... 381 Average number of shells per batch ... 208.03 (64.41%) Average number of basis functions per batch ... 447.97 (65.21%) Average number of large shells per batch ... 138.25 (66.46%) Average number of large basis fcns per batch ... 303.69 (67.79%) Maximum spatial batch extension ... 7.77, 10.31, 7.47 au Average spatial batch extension ... 0.15, 0.17, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.1 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) ... 42690 ( 0.0 sec) # of grid points (after weights+screening) ... 37019 ( 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 ... 37019 Total number of batches ... 613 Average number of points per batch ... 60 Average number of grid points per atom ... 487 Average number of shells per batch ... 205.65 (63.67%) Average number of basis functions per batch ... 442.15 (64.36%) Average number of large shells per batch ... 135.33 (65.80%) Average number of large basis fcns per batch ... 295.93 (66.93%) Maximum spatial batch extension ... 7.10, 9.04, 6.83 au Average spatial batch extension ... 0.14, 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 ... 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) ... 78120 ( 0.0 sec) # of grid points (after weights+screening) ... 67545 ( 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 ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 67545 Total number of batches ... 1093 Average number of points per batch ... 61 Average number of grid points per atom ... 889 Average number of shells per batch ... 198.96 (61.60%) Average number of basis functions per batch ... 424.84 (61.84%) Average number of large shells per batch ... 129.60 (65.14%) Average number of large basis fcns per batch ... 281.57 (66.28%) Maximum spatial batch extension ... 7.73, 17.88, 9.65 au Average spatial batch extension ... 0.12, 0.14, 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 = 1.746 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 Mn used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.4s) GEPOL surface points ... 2584 GEPOL Volume ... 4096.9802 GEPOL Surface-area ... 1671.4842 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.4s) Overall time for CPCM initialization ... 0.9s -------------- 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 -2656.6535142573 0.000000000000 0.04182430 0.00034319 0.1532034 0.102579056 1 -2657.1290548299 -0.475540572595 0.04488412 0.00041616 0.1097759 0.070102620 2 -2657.3859378934 -0.256883063531 0.04808869 0.00049302 0.0899073 0.038649627 3 -2657.5017472063 -0.115809312832 0.04009717 0.00039037 0.0543808 0.017713291 4 -2657.5197090776 -0.017961871368 0.00870117 0.00012889 0.0193020 0.010516806 5 -2657.5277115534 -0.008002475778 0.02300587 0.00011983 0.0100183 0.004874881 6 -2657.5341162302 -0.006404676804 0.01504743 0.00015682 0.0074077 0.003379711 7 -2657.5380525452 -0.003936315003 0.00941559 0.00008485 0.0093305 0.004012304 8 -2657.5390765034 -0.001023958188 0.00344794 0.00004458 0.0042533 0.002837592 9 -2657.5399218675 -0.000845364115 0.00216355 0.00001839 0.0015413 0.001051755 10 -2657.5400091562 -0.000087288711 0.00121656 0.00000908 0.0006525 0.000566656 11 -2657.5400431305 -0.000033974286 0.00070737 0.00000524 0.0003907 0.000204309 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 12 -2657.54004477 -0.0000016357 0.000218 0.000218 0.000491 0.000003 *** Restarting incremental Fock matrix formation *** 13 -2657.54005291 -0.0000081396 0.000117 0.000823 0.000447 0.000004 14 -2657.54005062 0.0000022845 0.000424 0.000508 0.000400 0.000002 15 -2657.54005381 -0.0000031904 0.000091 0.000469 0.000298 0.000002 16 -2657.54005260 0.0000012085 0.000198 0.000213 0.000234 0.000002 17 -2657.54005423 -0.0000016265 0.000036 0.000329 0.000085 0.000001 18 -2657.54005422 0.0000000133 0.000029 0.000174 0.000043 0.000000 19 -2657.54005432 -0.0000001059 0.000015 0.000204 0.000058 0.000000 20 -2657.54005437 -0.0000000501 0.000007 0.000177 0.000051 0.000000 21 -2657.54005439 -0.0000000187 0.000005 0.000009 0.000013 0.000000 22 -2657.54005439 0.0000000003 0.000003 0.000029 0.000010 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 23 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 354390 ( 0.0 sec) # of grid points (after weights+screening) ... 296799 ( 1.0 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 1.5 sec Total number of grid points ... 296799 Total number of batches ... 4681 Average number of points per batch ... 63 Average number of grid points per atom ... 3905 Average number of shells per batch ... 188.68 (58.42%) Average number of basis functions per batch ... 397.82 (57.91%) Average number of large shells per batch ... 117.96 (62.52%) Average number of large basis fcns per batch ... 254.73 (64.03%) Maximum spatial batch extension ... 12.36, 16.02, 12.74 au Average spatial batch extension ... 0.08, 0.09, 0.09 au Final grid set up in 2.5 sec Final integration ... done ( 1.7 sec) Change in XC energy ... 0.000212686 Integrated number of electrons ... 276.001153713 Previous integrated no of electrons ... 275.990507894 Old exchange energy = -29.534294076 Eh New exchange energy = -29.533981740 Eh Exchange energy change after final integration = 0.000312336 Eh Total energy after final integration = -2657.539529344 Eh Final COS-X integration done in = 17.346 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2657.53952934 Eh -72315.32703 eV Components: Nuclear Repulsion : 4742.06497288 Eh 129038.14808 eV Electronic Energy : -7399.60450222 Eh -201353.47512 eV One Electron Energy: -13122.06725002 Eh -357069.60294 eV Two Electron Energy: 5722.46274780 Eh 155716.12782 eV CPCM Dielectric : -0.09207326 Eh -2.50544 eV Virial components: Potential Energy : -5302.42003492 Eh -144286.18452 eV Kinetic Energy : 2644.88050558 Eh 71970.85748 eV Virial Ratio : 2.00478624 DFT components: N(Alpha) : 140.000571666168 electrons N(Beta) : 136.000582046711 electrons N(Total) : 276.001153712878 electrons E(X) : -221.340453860295 Eh E(C) : -11.294699737887 Eh E(XC) : -232.635153598182 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : 0.95870413 Charge-correction : -0.00426251 Eh -0.11599 eV Free-energy (cav+disp) : 0.00715040 Eh 0.19457 eV Corrected G(solv) : -2657.53664145 Eh -72315.24845 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.4597e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.5527e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7457e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 8.0393e-07 Tolerance : 1.0000e-05 Last Orbital Rotation ... 9.5695e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (009_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (009_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (009_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 6.061066 Ideal value S*(S+1) for S=2.0 : 6.000000 Deviation : 0.061066 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -234.804116 -6389.3448 1 1.0000 -27.165162 -739.2016 2 1.0000 -23.283535 -633.5772 3 1.0000 -23.282615 -633.5522 4 1.0000 -23.275632 -633.3621 5 1.0000 -18.902082 -514.3518 6 1.0000 -18.879202 -513.7292 7 1.0000 -18.877966 -513.6956 8 1.0000 -18.869523 -513.4658 9 1.0000 -14.197288 -386.3279 10 1.0000 -14.142957 -384.8494 11 1.0000 -14.139358 -384.7515 12 1.0000 -14.137346 -384.6967 13 1.0000 -14.119551 -384.2125 14 1.0000 -14.117648 -384.1607 15 1.0000 -14.095052 -383.5459 16 1.0000 -10.123867 -275.4844 17 1.0000 -10.123805 -275.4827 18 1.0000 -10.113558 -275.2039 19 1.0000 -10.076380 -274.1922 20 1.0000 -10.075763 -274.1754 21 1.0000 -10.074000 -274.1275 22 1.0000 -10.065762 -273.9033 23 1.0000 -10.062638 -273.8183 24 1.0000 -10.061881 -273.7977 25 1.0000 -10.051772 -273.5226 26 1.0000 -10.045535 -273.3529 27 1.0000 -10.041831 -273.2521 28 1.0000 -10.020039 -272.6591 29 1.0000 -10.019331 -272.6399 30 1.0000 -10.019286 -272.6386 31 1.0000 -10.013485 -272.4808 32 1.0000 -10.011452 -272.4255 33 1.0000 -10.011380 -272.4235 34 1.0000 -10.010912 -272.4108 35 1.0000 -10.010650 -272.4036 36 1.0000 -10.009965 -272.3850 37 1.0000 -3.174772 -86.3899 38 1.0000 -2.060184 -56.0605 39 1.0000 -2.054693 -55.9110 40 1.0000 -2.050222 -55.7894 41 1.0000 -0.968351 -26.3502 42 1.0000 -0.965896 -26.2834 43 1.0000 -0.955705 -26.0060 44 1.0000 -0.920860 -25.0579 45 1.0000 -0.908040 -24.7090 46 1.0000 -0.857642 -23.3376 47 1.0000 -0.853671 -23.2296 48 1.0000 -0.851678 -23.1753 49 1.0000 -0.832433 -22.6517 50 1.0000 -0.825402 -22.4603 51 1.0000 -0.820989 -22.3403 52 1.0000 -0.746527 -20.3140 53 1.0000 -0.741565 -20.1790 54 1.0000 -0.737740 -20.0749 55 1.0000 -0.707541 -19.2532 56 1.0000 -0.699607 -19.0373 57 1.0000 -0.651623 -17.7316 58 1.0000 -0.645357 -17.5611 59 1.0000 -0.644265 -17.5313 60 1.0000 -0.643509 -17.5108 61 1.0000 -0.639801 -17.4099 62 1.0000 -0.638587 -17.3768 63 1.0000 -0.637597 -17.3499 64 1.0000 -0.598556 -16.2875 65 1.0000 -0.585491 -15.9320 66 1.0000 -0.569913 -15.5081 67 1.0000 -0.541218 -14.7273 68 1.0000 -0.533975 -14.5302 69 1.0000 -0.526126 -14.3166 70 1.0000 -0.506176 -13.7737 71 1.0000 -0.501357 -13.6426 72 1.0000 -0.497974 -13.5506 73 1.0000 -0.493737 -13.4353 74 1.0000 -0.484949 -13.1961 75 1.0000 -0.475067 -12.9272 76 1.0000 -0.463859 -12.6223 77 1.0000 -0.449110 -12.2209 78 1.0000 -0.443434 -12.0665 79 1.0000 -0.439597 -11.9620 80 1.0000 -0.437277 -11.8989 81 1.0000 -0.426466 -11.6047 82 1.0000 -0.420079 -11.4309 83 1.0000 -0.417478 -11.3602 84 1.0000 -0.415977 -11.3193 85 1.0000 -0.413718 -11.2578 86 1.0000 -0.409341 -11.1387 87 1.0000 -0.406876 -11.0717 88 1.0000 -0.405024 -11.0213 89 1.0000 -0.399700 -10.8764 90 1.0000 -0.396801 -10.7975 91 1.0000 -0.394091 -10.7238 92 1.0000 -0.386726 -10.5233 93 1.0000 -0.384013 -10.4495 94 1.0000 -0.380897 -10.3647 95 1.0000 -0.378178 -10.2907 96 1.0000 -0.372930 -10.1479 97 1.0000 -0.372371 -10.1327 98 1.0000 -0.365915 -9.9570 99 1.0000 -0.361065 -9.8251 100 1.0000 -0.355867 -9.6836 101 1.0000 -0.352372 -9.5885 102 1.0000 -0.350554 -9.5391 103 1.0000 -0.350235 -9.5304 104 1.0000 -0.344563 -9.3760 105 1.0000 -0.341263 -9.2862 106 1.0000 -0.339626 -9.2417 107 1.0000 -0.335054 -9.1173 108 1.0000 -0.333991 -9.0883 109 1.0000 -0.332953 -9.0601 110 1.0000 -0.330818 -9.0020 111 1.0000 -0.329915 -8.9775 112 1.0000 -0.329420 -8.9640 113 1.0000 -0.325068 -8.8456 114 1.0000 -0.323094 -8.7918 115 1.0000 -0.319537 -8.6950 116 1.0000 -0.313417 -8.5285 117 1.0000 -0.311392 -8.4734 118 1.0000 -0.308153 -8.3853 119 1.0000 -0.307256 -8.3609 120 1.0000 -0.305314 -8.3080 121 1.0000 -0.303554 -8.2601 122 1.0000 -0.301197 -8.1960 123 1.0000 -0.300602 -8.1798 124 1.0000 -0.298800 -8.1308 125 1.0000 -0.296984 -8.0813 126 1.0000 -0.276002 -7.5104 127 1.0000 -0.260852 -7.0981 128 1.0000 -0.247927 -6.7464 129 1.0000 -0.233533 -6.3548 130 1.0000 -0.222369 -6.0510 131 1.0000 -0.217515 -5.9189 132 1.0000 -0.215031 -5.8513 133 1.0000 -0.212904 -5.7934 134 1.0000 -0.210113 -5.7175 135 1.0000 -0.205287 -5.5861 136 1.0000 -0.194348 -5.2885 137 1.0000 -0.180699 -4.9171 138 1.0000 -0.168744 -4.5917 139 1.0000 -0.160737 -4.3739 140 0.0000 -0.071703 -1.9511 141 0.0000 0.018755 0.5104 142 0.0000 0.046931 1.2771 143 0.0000 0.053753 1.4627 144 0.0000 0.053891 1.4665 145 0.0000 0.060154 1.6369 146 0.0000 0.067477 1.8361 147 0.0000 0.071295 1.9400 148 0.0000 0.078965 2.1488 149 0.0000 0.079943 2.1754 150 0.0000 0.082712 2.2507 151 0.0000 0.084782 2.3070 152 0.0000 0.088451 2.4069 153 0.0000 0.090494 2.4625 154 0.0000 0.099128 2.6974 155 0.0000 0.100432 2.7329 156 0.0000 0.102884 2.7996 157 0.0000 0.107317 2.9202 158 0.0000 0.110988 3.0201 159 0.0000 0.113024 3.0755 160 0.0000 0.119375 3.2484 161 0.0000 0.120210 3.2711 162 0.0000 0.126052 3.4300 163 0.0000 0.128119 3.4863 164 0.0000 0.129302 3.5185 165 0.0000 0.130377 3.5477 166 0.0000 0.133968 3.6455 167 0.0000 0.136011 3.7010 168 0.0000 0.139996 3.8095 169 0.0000 0.141827 3.8593 170 0.0000 0.146673 3.9912 171 0.0000 0.148803 4.0491 172 0.0000 0.149087 4.0569 173 0.0000 0.152923 4.1613 174 0.0000 0.156815 4.2672 175 0.0000 0.159732 4.3465 176 0.0000 0.163995 4.4625 177 0.0000 0.166099 4.5198 178 0.0000 0.168659 4.5895 179 0.0000 0.169706 4.6179 180 0.0000 0.172252 4.6872 181 0.0000 0.174167 4.7393 182 0.0000 0.178668 4.8618 183 0.0000 0.178834 4.8663 184 0.0000 0.182305 4.9608 185 0.0000 0.185143 5.0380 186 0.0000 0.188333 5.1248 187 0.0000 0.191992 5.2244 188 0.0000 0.193682 5.2704 189 0.0000 0.198960 5.4140 190 0.0000 0.202075 5.4987 191 0.0000 0.210027 5.7151 192 0.0000 0.210999 5.7416 193 0.0000 0.214249 5.8300 194 0.0000 0.219116 5.9624 195 0.0000 0.223771 6.0891 196 0.0000 0.231643 6.3033 197 0.0000 0.234254 6.3744 198 0.0000 0.238367 6.4863 199 0.0000 0.241379 6.5683 200 0.0000 0.243592 6.6285 201 0.0000 0.245865 6.6903 202 0.0000 0.247707 6.7404 203 0.0000 0.248327 6.7573 204 0.0000 0.252324 6.8661 205 0.0000 0.258986 7.0474 206 0.0000 0.266176 7.2430 207 0.0000 0.269289 7.3277 208 0.0000 0.270620 7.3639 209 0.0000 0.277256 7.5445 210 0.0000 0.279506 7.6057 211 0.0000 0.283325 7.7097 212 0.0000 0.297419 8.0932 213 0.0000 0.300892 8.1877 214 0.0000 0.315497 8.5851 215 0.0000 0.321629 8.7520 216 0.0000 0.332676 9.0526 217 0.0000 0.344098 9.3634 218 0.0000 0.347648 9.4600 219 0.0000 0.360136 9.7998 220 0.0000 0.366949 9.9852 221 0.0000 0.375346 10.2137 222 0.0000 0.387548 10.5457 223 0.0000 0.391537 10.6543 224 0.0000 0.397953 10.8289 225 0.0000 0.399021 10.8579 226 0.0000 0.403868 10.9898 227 0.0000 0.407984 11.1018 228 0.0000 0.409645 11.1470 229 0.0000 0.413947 11.2641 230 0.0000 0.422325 11.4920 231 0.0000 0.424318 11.5463 232 0.0000 0.430831 11.7235 233 0.0000 0.433025 11.7832 234 0.0000 0.438183 11.9236 235 0.0000 0.441195 12.0055 236 0.0000 0.451053 12.2738 237 0.0000 0.455531 12.3956 238 0.0000 0.458973 12.4893 239 0.0000 0.465972 12.6797 240 0.0000 0.469422 12.7736 241 0.0000 0.473602 12.8874 242 0.0000 0.477275 12.9873 243 0.0000 0.488315 13.2877 244 0.0000 0.489181 13.3113 245 0.0000 0.495717 13.4891 246 0.0000 0.501721 13.6525 247 0.0000 0.506079 13.7711 248 0.0000 0.512607 13.9488 249 0.0000 0.518913 14.1203 250 0.0000 0.532179 14.4813 251 0.0000 0.537876 14.6363 252 0.0000 0.539224 14.6730 253 0.0000 0.545054 14.8317 254 0.0000 0.551797 15.0151 255 0.0000 0.554340 15.0843 256 0.0000 0.561675 15.2839 257 0.0000 0.563554 15.3351 258 0.0000 0.569407 15.4943 259 0.0000 0.574134 15.6230 260 0.0000 0.576610 15.6903 261 0.0000 0.580797 15.8043 262 0.0000 0.582185 15.8421 263 0.0000 0.587188 15.9782 264 0.0000 0.588535 16.0148 265 0.0000 0.591274 16.0894 266 0.0000 0.594968 16.1899 267 0.0000 0.598588 16.2884 268 0.0000 0.602539 16.3959 269 0.0000 0.615275 16.7425 270 0.0000 0.617761 16.8101 271 0.0000 0.618953 16.8426 272 0.0000 0.624799 17.0016 273 0.0000 0.626222 17.0404 274 0.0000 0.633208 17.2305 275 0.0000 0.636379 17.3168 276 0.0000 0.637960 17.3598 277 0.0000 0.639278 17.3956 278 0.0000 0.642137 17.4734 279 0.0000 0.646608 17.5951 280 0.0000 0.652273 17.7493 281 0.0000 0.653725 17.7888 282 0.0000 0.655090 17.8259 283 0.0000 0.658175 17.9098 284 0.0000 0.660882 17.9835 285 0.0000 0.662973 18.0404 286 0.0000 0.666152 18.1269 287 0.0000 0.668984 18.2040 288 0.0000 0.670140 18.2354 289 0.0000 0.674130 18.3440 290 0.0000 0.677838 18.4449 291 0.0000 0.677985 18.4489 292 0.0000 0.678810 18.4714 293 0.0000 0.679907 18.5012 294 0.0000 0.684049 18.6139 295 0.0000 0.686750 18.6874 296 0.0000 0.688313 18.7300 297 0.0000 0.689876 18.7725 298 0.0000 0.690438 18.7878 299 0.0000 0.694208 18.8903 300 0.0000 0.696422 18.9506 301 0.0000 0.698034 18.9945 302 0.0000 0.699522 19.0350 303 0.0000 0.702040 19.1035 304 0.0000 0.704051 19.1582 305 0.0000 0.707947 19.2642 306 0.0000 0.709651 19.3106 307 0.0000 0.712645 19.3920 308 0.0000 0.715808 19.4781 309 0.0000 0.717068 19.5124 310 0.0000 0.717302 19.5188 311 0.0000 0.719829 19.5875 312 0.0000 0.722683 19.6652 313 0.0000 0.724442 19.7131 314 0.0000 0.728071 19.8118 315 0.0000 0.732163 19.9232 316 0.0000 0.734384 19.9836 317 0.0000 0.735669 20.0186 318 0.0000 0.741765 20.1844 319 0.0000 0.741909 20.1884 320 0.0000 0.746548 20.3146 321 0.0000 0.749112 20.3844 322 0.0000 0.749810 20.4034 323 0.0000 0.751510 20.4496 324 0.0000 0.757081 20.6012 325 0.0000 0.763367 20.7723 326 0.0000 0.767908 20.8958 327 0.0000 0.774455 21.0740 328 0.0000 0.780419 21.2363 329 0.0000 0.780482 21.2380 330 0.0000 0.792703 21.5706 331 0.0000 0.793558 21.5938 332 0.0000 0.800254 21.7760 333 0.0000 0.801283 21.8040 334 0.0000 0.803903 21.8753 335 0.0000 0.810206 22.0468 336 0.0000 0.814040 22.1511 337 0.0000 0.817213 22.2375 338 0.0000 0.822420 22.3792 339 0.0000 0.829955 22.5842 340 0.0000 0.831844 22.6356 341 0.0000 0.843943 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4.5993 179 0.0000 0.169876 4.6226 180 0.0000 0.172703 4.6995 181 0.0000 0.174419 4.7462 182 0.0000 0.179436 4.8827 183 0.0000 0.179665 4.8889 184 0.0000 0.182836 4.9752 185 0.0000 0.185788 5.0555 186 0.0000 0.189726 5.1627 187 0.0000 0.192810 5.2466 188 0.0000 0.194334 5.2881 189 0.0000 0.199584 5.4310 190 0.0000 0.202580 5.5125 191 0.0000 0.211891 5.7659 192 0.0000 0.212217 5.7747 193 0.0000 0.217047 5.9061 194 0.0000 0.220244 5.9931 195 0.0000 0.226601 6.1661 196 0.0000 0.233302 6.3485 197 0.0000 0.237378 6.4594 198 0.0000 0.240303 6.5390 199 0.0000 0.242613 6.6018 200 0.0000 0.245263 6.6739 201 0.0000 0.247195 6.7265 202 0.0000 0.248418 6.7598 203 0.0000 0.249476 6.7886 204 0.0000 0.256271 6.9735 205 0.0000 0.259917 7.0727 206 0.0000 0.268594 7.3088 207 0.0000 0.271286 7.3821 208 0.0000 0.275630 7.5003 209 0.0000 0.279398 7.6028 210 0.0000 0.282272 7.6810 211 0.0000 0.285878 7.7791 212 0.0000 0.303280 8.2527 213 0.0000 0.305171 8.3041 214 0.0000 0.318176 8.6580 215 0.0000 0.327551 8.9131 216 0.0000 0.334743 9.1088 217 0.0000 0.350267 9.5312 218 0.0000 0.353054 9.6071 219 0.0000 0.365739 9.9523 220 0.0000 0.370815 10.0904 221 0.0000 0.376275 10.2390 222 0.0000 0.390178 10.6173 223 0.0000 0.394495 10.7348 224 0.0000 0.399555 10.8724 225 0.0000 0.400784 10.9059 226 0.0000 0.405185 11.0256 227 0.0000 0.409402 11.1404 228 0.0000 0.413152 11.2424 229 0.0000 0.416243 11.3266 230 0.0000 0.424591 11.5537 231 0.0000 0.425499 11.5784 232 0.0000 0.433202 11.7880 233 0.0000 0.434780 11.8310 234 0.0000 0.441100 12.0030 235 0.0000 0.448082 12.1929 236 0.0000 0.452070 12.3014 237 0.0000 0.456452 12.4207 238 0.0000 0.459763 12.5108 239 0.0000 0.466965 12.7068 240 0.0000 0.472760 12.8645 241 0.0000 0.474321 12.9069 242 0.0000 0.479291 13.0422 243 0.0000 0.490732 13.3535 244 0.0000 0.491980 13.3874 245 0.0000 0.501409 13.6440 246 0.0000 0.503211 13.6931 247 0.0000 0.509730 13.8705 248 0.0000 0.516339 14.0503 249 0.0000 0.527887 14.3645 250 0.0000 0.534137 14.5346 251 0.0000 0.540223 14.7002 252 0.0000 0.542804 14.7705 253 0.0000 0.546961 14.8836 254 0.0000 0.552806 15.0426 255 0.0000 0.556446 15.1417 256 0.0000 0.562492 15.3062 257 0.0000 0.565172 15.3791 258 0.0000 0.570336 15.5196 259 0.0000 0.576492 15.6872 260 0.0000 0.577171 15.7056 261 0.0000 0.582529 15.8514 262 0.0000 0.582825 15.8595 263 0.0000 0.588168 16.0049 264 0.0000 0.589449 16.0397 265 0.0000 0.592679 16.1276 266 0.0000 0.596001 16.2180 267 0.0000 0.600820 16.3492 268 0.0000 0.603420 16.4199 269 0.0000 0.617160 16.7938 270 0.0000 0.619812 16.8659 271 0.0000 0.620255 16.8780 272 0.0000 0.625991 17.0341 273 0.0000 0.627175 17.0663 274 0.0000 0.633881 17.2488 275 0.0000 0.638032 17.3617 276 0.0000 0.639261 17.3952 277 0.0000 0.640556 17.4304 278 0.0000 0.643134 17.5006 279 0.0000 0.647223 17.6118 280 0.0000 0.653109 17.7720 281 0.0000 0.654405 17.8073 282 0.0000 0.657026 17.8786 283 0.0000 0.659345 17.9417 284 0.0000 0.662378 18.0242 285 0.0000 0.663708 18.0604 286 0.0000 0.667210 18.1557 287 0.0000 0.669740 18.2245 288 0.0000 0.671403 18.2698 289 0.0000 0.675369 18.3777 290 0.0000 0.678516 18.4634 291 0.0000 0.678997 18.4764 292 0.0000 0.680558 18.5189 293 0.0000 0.681548 18.5459 294 0.0000 0.684941 18.6382 295 0.0000 0.687132 18.6978 296 0.0000 0.688551 18.7364 297 0.0000 0.690485 18.7891 298 0.0000 0.692186 18.8353 299 0.0000 0.694605 18.9012 300 0.0000 0.697197 18.9717 301 0.0000 0.698901 19.0181 302 0.0000 0.700248 19.0547 303 0.0000 0.702810 19.1244 304 0.0000 0.706064 19.2130 305 0.0000 0.708580 19.2814 306 0.0000 0.710538 19.3347 307 0.0000 0.714797 19.4506 308 0.0000 0.716611 19.5000 309 0.0000 0.717882 19.5346 310 0.0000 0.719026 19.5657 311 0.0000 0.720414 19.6035 312 0.0000 0.724394 19.7118 313 0.0000 0.726278 19.7630 314 0.0000 0.730191 19.8695 315 0.0000 0.732650 19.9364 316 0.0000 0.735147 20.0044 317 0.0000 0.736572 20.0432 318 0.0000 0.743777 20.2392 319 0.0000 0.745290 20.2804 320 0.0000 0.747991 20.3539 321 0.0000 0.750014 20.4089 322 0.0000 0.751265 20.4430 323 0.0000 0.753336 20.4993 324 0.0000 0.757479 20.6120 325 0.0000 0.764255 20.7964 326 0.0000 0.770219 20.9587 327 0.0000 0.776212 21.1218 328 0.0000 0.780908 21.2496 329 0.0000 0.783930 21.3318 330 0.0000 0.793751 21.5991 331 0.0000 0.795547 21.6479 332 0.0000 0.801207 21.8019 333 0.0000 0.802190 21.8287 334 0.0000 0.806032 21.9332 335 0.0000 0.811618 22.0852 336 0.0000 0.815117 22.1805 337 0.0000 0.821324 22.3494 338 0.0000 0.824823 22.4446 339 0.0000 0.832535 22.6544 340 0.0000 0.835771 22.7425 341 0.0000 0.850649 23.1473 342 0.0000 0.851675 23.1753 343 0.0000 0.863602 23.4998 344 0.0000 0.875978 23.8366 345 0.0000 0.879479 23.9318 346 0.0000 0.886385 24.1198 347 0.0000 0.890892 24.2424 348 0.0000 0.895782 24.3755 349 0.0000 0.904969 24.6254 350 0.0000 0.920861 25.0579 351 0.0000 0.925280 25.1782 352 0.0000 0.929676 25.2978 353 0.0000 0.941008 25.6061 354 0.0000 0.959357 26.1054 355 0.0000 0.967531 26.3279 356 0.0000 0.981355 26.7040 357 0.0000 0.982129 26.7251 358 0.0000 0.988130 26.8884 359 0.0000 1.001281 27.2463 360 0.0000 1.006761 27.3954 361 0.0000 1.008148 27.4331 362 0.0000 1.020443 27.7677 363 0.0000 1.025440 27.9036 364 0.0000 1.033833 28.1320 365 0.0000 1.046020 28.4636 366 0.0000 1.050067 28.5738 367 0.0000 1.058080 28.7918 368 0.0000 1.070774 29.1372 369 0.0000 1.078532 29.3483 370 0.0000 1.085463 29.5370 371 0.0000 1.090670 29.6786 372 0.0000 1.093314 29.7506 373 0.0000 1.110051 30.2060 374 0.0000 1.114437 30.3254 375 0.0000 1.119716 30.4690 376 0.0000 1.126879 30.6639 377 0.0000 1.130710 30.7682 378 0.0000 1.149691 31.2847 379 0.0000 1.152341 31.3568 380 0.0000 1.155050 31.4305 381 0.0000 1.162949 31.6454 382 0.0000 1.170762 31.8581 383 0.0000 1.172968 31.9181 384 0.0000 1.179428 32.0939 385 0.0000 1.190630 32.3987 386 0.0000 1.197059 32.5736 387 0.0000 1.210860 32.9492 388 0.0000 1.219744 33.1909 389 0.0000 1.226986 33.3880 390 0.0000 1.248639 33.9772 391 0.0000 1.251673 34.0597 392 0.0000 1.258549 34.2469 393 0.0000 1.267979 34.5035 394 0.0000 1.282597 34.9013 395 0.0000 1.284549 34.9544 396 0.0000 1.290764 35.1235 397 0.0000 1.299221 35.3536 398 0.0000 1.315637 35.8003 399 0.0000 1.335171 36.3318 400 0.0000 1.342857 36.5410 401 0.0000 1.354714 36.8636 402 0.0000 1.362155 37.0661 403 0.0000 1.366640 37.1882 404 0.0000 1.378845 37.5203 405 0.0000 1.381698 37.5979 406 0.0000 1.401197 38.1285 407 0.0000 1.410425 38.3796 408 0.0000 1.429107 38.8880 409 0.0000 1.432442 38.9787 410 0.0000 1.436570 39.0911 411 0.0000 1.447852 39.3980 412 0.0000 1.464140 39.8413 413 0.0000 1.481210 40.3058 414 0.0000 1.486156 40.4404 415 0.0000 1.497384 40.7459 416 0.0000 1.532824 41.7103 417 0.0000 1.533564 41.7304 418 0.0000 1.555448 42.3259 419 0.0000 1.563404 42.5424 420 0.0000 1.579151 42.9709 421 0.0000 1.587578 43.2002 422 0.0000 1.595959 43.4283 423 0.0000 1.606607 43.7180 424 0.0000 1.622492 44.1502 425 0.0000 1.632871 44.4327 426 0.0000 1.638849 44.5954 427 0.0000 1.646709 44.8092 428 0.0000 1.650844 44.9217 429 0.0000 1.662102 45.2281 430 0.0000 1.671771 45.4912 431 0.0000 1.695941 46.1489 432 0.0000 1.699913 46.2570 433 0.0000 1.703039 46.3421 434 0.0000 1.703447 46.3531 435 0.0000 1.711481 46.5718 436 0.0000 1.727763 47.0148 437 0.0000 1.732233 47.1365 438 0.0000 1.751632 47.6643 439 0.0000 1.761280 47.9269 440 0.0000 1.767967 48.1088 441 0.0000 1.783756 48.5385 442 0.0000 1.794500 48.8308 443 0.0000 1.801820 49.0300 444 0.0000 1.803334 49.0712 445 0.0000 1.807439 49.1829 446 0.0000 1.820023 49.5254 447 0.0000 1.831427 49.8357 448 0.0000 1.836781 49.9813 449 0.0000 1.849344 50.3232 450 0.0000 1.852415 50.4068 451 0.0000 1.854292 50.4579 452 0.0000 1.856365 50.5143 453 0.0000 1.861030 50.6412 454 0.0000 1.863188 50.6999 455 0.0000 1.867065 50.8054 456 0.0000 1.879671 51.1485 457 0.0000 1.886124 51.3240 458 0.0000 1.901193 51.7341 459 0.0000 1.906352 51.8745 460 0.0000 1.922398 52.3111 461 0.0000 1.928723 52.4832 462 0.0000 1.945171 52.9308 463 0.0000 1.958794 53.3015 464 0.0000 1.963529 53.4303 465 0.0000 1.971147 53.6376 466 0.0000 1.974228 53.7215 467 0.0000 1.993402 54.2432 468 0.0000 1.999900 54.4200 469 0.0000 2.002369 54.4872 470 0.0000 2.009823 54.6901 471 0.0000 2.011198 54.7275 472 0.0000 2.014383 54.8141 473 0.0000 2.015388 54.8415 474 0.0000 2.019931 54.9651 475 0.0000 2.024518 55.0899 476 0.0000 2.027044 55.1587 477 0.0000 2.034327 55.3569 478 0.0000 2.051920 55.8356 479 0.0000 2.064887 56.1884 480 0.0000 2.065763 56.2123 481 0.0000 2.081546 56.6418 482 0.0000 2.098972 57.1159 483 0.0000 2.105584 57.2959 484 0.0000 2.108804 57.3835 485 0.0000 2.110456 57.4284 486 0.0000 2.113517 57.5117 487 0.0000 2.114892 57.5491 488 0.0000 2.118461 57.6462 489 0.0000 2.122803 57.7644 490 0.0000 2.125073 57.8262 491 0.0000 2.126503 57.8651 492 0.0000 2.130552 57.9753 493 0.0000 2.132540 58.0294 494 0.0000 2.133679 58.0603 495 0.0000 2.134401 58.0800 496 0.0000 2.140477 58.2454 497 0.0000 2.147794 58.4445 498 0.0000 2.152536 58.5735 499 0.0000 2.153876 58.6099 500 0.0000 2.155981 58.6672 501 0.0000 2.158995 58.7492 502 0.0000 2.167217 58.9730 503 0.0000 2.167929 58.9923 504 0.0000 2.174323 59.1663 505 0.0000 2.190304 59.6012 506 0.0000 2.192366 59.6573 507 0.0000 2.205767 60.0220 508 0.0000 2.209806 60.1319 509 0.0000 2.232085 60.7381 510 0.0000 2.236434 60.8565 511 0.0000 2.254690 61.3532 512 0.0000 2.262607 61.5687 513 0.0000 2.268441 61.7274 514 0.0000 2.275853 61.9291 515 0.0000 2.283694 62.1425 516 0.0000 2.288148 62.2637 517 0.0000 2.297389 62.5151 518 0.0000 2.306890 62.7737 519 0.0000 2.310332 62.8673 520 0.0000 2.326216 63.2995 521 0.0000 2.332644 63.4745 522 0.0000 2.353973 64.0549 523 0.0000 2.368576 64.4522 524 0.0000 2.376323 64.6630 525 0.0000 2.380995 64.7902 526 0.0000 2.403917 65.4139 527 0.0000 2.406095 65.4732 528 0.0000 2.407082 65.5000 529 0.0000 2.413619 65.6779 530 0.0000 2.430831 66.1463 531 0.0000 2.438720 66.3609 532 0.0000 2.448180 66.6184 533 0.0000 2.450854 66.6911 534 0.0000 2.460159 66.9443 535 0.0000 2.468142 67.1616 536 0.0000 2.472809 67.2886 537 0.0000 2.482615 67.5554 538 0.0000 2.485720 67.6399 539 0.0000 2.494731 67.8851 540 0.0000 2.502621 68.0998 541 0.0000 2.523216 68.6602 542 0.0000 2.536395 69.0188 543 0.0000 2.554324 69.5067 544 0.0000 2.566729 69.8443 545 0.0000 2.571064 69.9622 546 0.0000 2.583704 70.3062 547 0.0000 2.592743 70.5521 548 0.0000 2.596332 70.6498 549 0.0000 2.614774 71.1516 550 0.0000 2.623374 71.3856 551 0.0000 2.633913 71.6724 552 0.0000 2.649724 72.1027 553 0.0000 2.660124 72.3856 554 0.0000 2.686744 73.1100 555 0.0000 2.697598 73.4054 556 0.0000 2.708125 73.6918 557 0.0000 2.717258 73.9403 558 0.0000 2.721115 74.0453 559 0.0000 2.721929 74.0674 560 0.0000 2.728256 74.2396 561 0.0000 2.746947 74.7482 562 0.0000 2.752774 74.9068 563 0.0000 2.775965 75.5378 564 0.0000 2.783948 75.7551 565 0.0000 2.795279 76.0634 566 0.0000 2.799876 76.1885 567 0.0000 2.807859 76.4057 568 0.0000 2.819026 76.7096 569 0.0000 2.831032 77.0363 570 0.0000 2.836259 77.1785 571 0.0000 2.860821 77.8469 572 0.0000 2.893963 78.7487 573 0.0000 2.937101 79.9226 574 0.0000 2.958082 80.4935 575 0.0000 2.965142 80.6856 576 0.0000 2.984461 81.2113 577 0.0000 3.011032 81.9343 578 0.0000 3.027871 82.3925 579 0.0000 3.052434 83.0609 580 0.0000 3.091584 84.1263 581 0.0000 3.117758 84.8385 582 0.0000 3.121979 84.9534 583 0.0000 3.127797 85.1117 584 0.0000 3.135498 85.3212 585 0.0000 3.137784 85.3834 586 0.0000 3.160089 85.9904 587 0.0000 3.172020 86.3150 588 0.0000 3.183224 86.6199 589 0.0000 3.186404 86.7065 590 0.0000 3.236419 88.0674 591 0.0000 3.250016 88.4374 592 0.0000 3.431365 93.3722 593 0.0000 3.435148 93.4751 594 0.0000 3.450427 93.8909 595 0.0000 3.452470 93.9465 596 0.0000 3.468025 94.3698 597 0.0000 3.572778 97.2202 598 0.0000 3.578405 97.3734 599 0.0000 3.597601 97.8957 600 0.0000 3.615550 98.3841 601 0.0000 3.634030 98.8870 602 0.0000 3.646328 99.2216 603 0.0000 3.715370 101.1003 604 0.0000 3.805439 103.5513 605 0.0000 3.857980 104.9810 606 0.0000 3.999067 108.8201 607 0.0000 4.016913 109.3058 608 0.0000 4.089204 111.2729 609 0.0000 4.106420 111.7414 610 0.0000 4.131475 112.4231 611 0.0000 4.142060 112.7112 612 0.0000 4.152032 112.9825 613 0.0000 4.155261 113.0704 614 0.0000 4.170265 113.4787 615 0.0000 4.182574 113.8136 616 0.0000 4.189399 113.9994 617 0.0000 4.222511 114.9004 618 0.0000 4.246011 115.5398 619 0.0000 4.257979 115.8655 620 0.0000 4.270935 116.2181 621 0.0000 4.278432 116.4221 622 0.0000 4.306941 117.1978 623 0.0000 4.346273 118.2681 624 0.0000 4.374426 119.0342 625 0.0000 4.398978 119.7023 626 0.0000 4.441375 120.8559 627 0.0000 4.551616 123.8558 628 0.0000 4.592149 124.9587 629 0.0000 4.625439 125.8646 630 0.0000 4.642884 126.3393 631 0.0000 4.686871 127.5363 632 0.0000 4.711449 128.2050 633 0.0000 4.717040 128.3572 634 0.0000 4.724279 128.5542 635 0.0000 4.746961 129.1714 636 0.0000 4.762309 129.5890 637 0.0000 4.771167 129.8300 638 0.0000 4.808174 130.8371 639 0.0000 4.827463 131.3619 640 0.0000 4.869592 132.5083 641 0.0000 4.887850 133.0052 642 0.0000 4.972598 135.3113 643 0.0000 5.001347 136.0936 644 0.0000 5.024085 136.7123 645 0.0000 5.069610 137.9511 646 0.0000 5.086153 138.4013 647 0.0000 5.114140 139.1628 648 0.0000 5.121669 139.3677 649 0.0000 5.128981 139.5667 650 0.0000 5.154190 140.2526 651 0.0000 5.169198 140.6610 652 0.0000 5.206011 141.6628 653 0.0000 5.209307 141.7525 654 0.0000 5.265910 143.2927 655 0.0000 5.289635 143.9383 656 0.0000 5.307922 144.4359 657 0.0000 5.342650 145.3809 658 0.0000 5.421797 147.5346 659 0.0000 5.440414 148.0412 660 0.0000 6.164081 167.7332 661 0.0000 6.373043 173.4193 662 0.0000 6.427078 174.8897 663 0.0000 6.438964 175.2131 664 0.0000 6.653966 181.0636 665 0.0000 6.950165 189.1236 666 0.0000 7.095292 193.0727 667 0.0000 7.109059 193.4473 668 0.0000 7.113837 193.5773 669 0.0000 7.130180 194.0221 670 0.0000 7.139561 194.2773 671 0.0000 7.202322 195.9851 672 0.0000 7.216103 196.3601 673 0.0000 7.231615 196.7822 674 0.0000 7.407026 201.5554 675 0.0000 8.022178 218.2945 676 0.0000 8.076636 219.7764 677 0.0000 8.115948 220.8462 678 0.0000 8.230649 223.9674 679 0.0000 8.284136 225.4228 680 0.0000 8.406373 228.7490 681 0.0000 8.482261 230.8140 682 0.0000 31.908153 868.2650 683 0.0000 32.038262 871.8054 684 0.0000 32.085845 873.1002 685 0.0000 32.144402 874.6936 686 0.0000 43.690153 1188.8695 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Mn: 0.474714 3.927249 1 O : -0.772510 0.013888 2 H : 0.346327 0.005683 3 N : -0.639332 -0.026420 4 N : -0.601130 -0.034542 5 N : -0.620806 0.089475 6 N : -0.818384 -0.059240 7 C : 0.298294 0.008363 8 O : -0.386588 0.007636 9 N : -0.370304 0.005084 10 C : -0.119238 -0.000180 11 C : -0.258712 -0.000056 12 C : -0.276053 0.000004 13 C : -0.279998 0.000138 14 H : 0.114922 0.000012 15 H : 0.104377 0.000088 16 H : 0.125459 -0.000029 17 H : 0.102340 0.000034 18 H : 0.106034 0.000259 19 H : 0.113845 0.000229 20 H : 0.116626 0.000031 21 H : 0.118062 0.000099 22 H : 0.117370 0.000025 23 C : 0.148287 -0.002942 24 C : 0.100315 0.006200 25 H : 0.071766 -0.001883 26 H : 0.093990 0.001119 27 H : 0.097988 -0.000083 28 H : 0.103097 -0.003042 29 C : 0.111109 0.006586 30 C : 0.138410 -0.001659 31 H : 0.101475 -0.003122 32 H : 0.101062 -0.000528 33 H : 0.096995 0.001007 34 H : 0.047080 0.004463 35 C : 0.298250 0.004369 36 N : -0.392224 0.005109 37 C : -0.122574 -0.000333 38 C : -0.251788 0.000221 39 C : -0.325808 0.000035 40 C : -0.268994 0.000260 41 H : 0.099322 0.000014 42 H : 0.104358 0.000054 43 H : 0.108715 0.000286 44 H : 0.108741 0.000236 45 H : 0.103995 0.000118 46 H : 0.120833 0.000010 47 H : 0.149970 0.000050 48 H : 0.122541 0.000050 49 H : 0.120089 0.000010 50 O : -0.406502 0.016339 51 C : 0.129626 0.003064 52 C : 0.100660 -0.003144 53 H : 0.111286 -0.000419 54 H : 0.103206 0.000024 55 H : 0.084548 0.000506 56 H : 0.072203 0.004018 57 C : 0.321389 0.008184 58 N : -0.381311 0.008441 59 C : -0.102606 -0.000640 60 C : -0.253579 0.000297 61 C : -0.316521 -0.000060 62 C : -0.261402 0.000370 63 O : -0.387144 0.004497 64 H : 0.100225 0.000022 65 H : 0.104896 0.000141 66 H : 0.112402 -0.000008 67 H : 0.112741 0.000150 68 H : 0.108590 0.000145 69 H : 0.104578 -0.000037 70 H : 0.146554 0.000057 71 H : 0.122569 0.000035 72 H : 0.119139 0.000004 73 H : 0.324557 0.001654 74 H : 0.330526 -0.000007 75 H : 0.317052 0.001934 Sum of atomic charges : -1.0000000 Sum of atomic spin populations: 4.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Mns : 6.695801 s : 6.695801 pz : 4.097697 p : 12.507048 px : 4.212276 py : 4.197076 dz2 : 0.856858 d : 5.305800 dxz : 1.084993 dyz : 1.100588 dx2y2 : 1.164352 dxy : 1.099008 f0 : 0.004888 f : 0.016485 f+1 : 0.002960 f-1 : 0.002150 f+2 : 0.000826 f-2 : 0.000412 f+3 : 0.002643 f-3 : 0.002605 g0 : 0.000045 g : 0.000152 g+1 : 0.000020 g-1 : 0.000019 g+2 : 0.000013 g-2 : 0.000007 g+3 : 0.000005 g-3 : 0.000005 g+4 : 0.000020 g-4 : 0.000019 1 O s : 3.832296 s : 3.832296 pz : 1.635356 p : 4.921300 px : 1.645952 py : 1.639992 dz2 : 0.004599 d : 0.017918 dxz : 0.002224 dyz : 0.002467 dx2y2 : 0.001298 dxy : 0.007329 f0 : 0.000177 f : 0.000996 f+1 : 0.000095 f-1 : 0.000100 f+2 : 0.000026 f-2 : 0.000203 f+3 : 0.000205 f-3 : 0.000191 2 H s : 0.606952 s : 0.606952 pz : 0.014322 p : 0.046721 px : 0.016055 py : 0.016344 3 N s : 3.586394 s : 3.586394 pz : 1.190559 p : 4.005627 px : 1.278970 py : 1.536098 dz2 : 0.009914 d : 0.044057 dxz : 0.012603 dyz : 0.008562 dx2y2 : 0.005151 dxy : 0.007828 f0 : 0.000490 f : 0.003254 f+1 : 0.000439 f-1 : 0.000540 f+2 : 0.000473 f-2 : 0.000467 f+3 : 0.000456 f-3 : 0.000391 4 N s : 3.610419 s : 3.610419 pz : 1.136770 p : 3.942658 px : 1.307913 py : 1.497974 dz2 : 0.008980 d : 0.044700 dxz : 0.013575 dyz : 0.009700 dx2y2 : 0.006868 dxy : 0.005578 f0 : 0.000567 f : 0.003353 f+1 : 0.000465 f-1 : 0.000490 f+2 : 0.000465 f-2 : 0.000530 f+3 : 0.000467 f-3 : 0.000369 5 N s : 3.588511 s : 3.588511 pz : 1.268699 p : 3.984750 px : 1.398061 py : 1.317990 dz2 : 0.009741 d : 0.044011 dxz : 0.007221 dyz : 0.011549 dx2y2 : 0.009065 dxy : 0.006435 f0 : 0.000442 f : 0.003533 f+1 : 0.000654 f-1 : 0.000397 f+2 : 0.000602 f-2 : 0.000549 f+3 : 0.000398 f-3 : 0.000491 6 N s : 3.542031 s : 3.542031 pz : 1.561548 p : 4.182367 px : 1.259330 py : 1.361489 dz2 : 0.011133 d : 0.090725 dxz : 0.018679 dyz : 0.015926 dx2y2 : 0.022027 dxy : 0.022960 f0 : 0.000398 f : 0.003260 f+1 : 0.000485 f-1 : 0.000503 f+2 : 0.000228 f-2 : 0.000397 f+3 : 0.000886 f-3 : 0.000362 7 C s : 2.946934 s : 2.946934 pz : 0.863608 p : 2.618027 px : 0.879800 py : 0.874618 dz2 : 0.028305 d : 0.136745 dxz : 0.042038 dyz : 0.019971 dx2y2 : 0.021739 dxy : 0.024691 8 O s : 3.739542 s : 3.739542 pz : 1.700882 p : 4.631999 px : 1.375463 py : 1.555654 dz2 : 0.001934 d : 0.015046 dxz : 0.003451 dyz : 0.000908 dx2y2 : 0.004527 dxy : 0.004227 9 N s : 3.433704 s : 3.433704 pz : 1.122279 p : 3.915615 px : 1.279798 py : 1.513539 dz2 : 0.006866 d : 0.020985 dxz : 0.004613 dyz : 0.003810 dx2y2 : 0.002096 dxy : 0.003599 10 C s : 3.145417 s : 3.145417 pz : 0.930126 p : 2.908019 px : 0.981305 py : 0.996588 dz2 : 0.011026 d : 0.065802 dxz : 0.016081 dyz : 0.012976 dx2y2 : 0.013702 dxy : 0.012017 11 C s : 3.109812 s : 3.109812 pz : 1.062185 p : 3.119437 px : 1.058942 py : 0.998311 dz2 : 0.004795 d : 0.029464 dxz : 0.007505 dyz : 0.005127 dx2y2 : 0.004641 dxy : 0.007395 12 C s : 3.113583 s : 3.113583 pz : 1.030002 p : 3.132732 px : 1.038622 py : 1.064108 dz2 : 0.006097 d : 0.029738 dxz : 0.006282 dyz : 0.005420 dx2y2 : 0.005770 dxy : 0.006169 13 C s : 3.116519 s : 3.116519 pz : 1.055181 p : 3.134045 px : 1.026269 py : 1.052596 dz2 : 0.003951 d : 0.029433 dxz : 0.009446 dyz : 0.004378 dx2y2 : 0.007238 dxy : 0.004420 14 H s : 0.885078 s : 0.885078 15 H s : 0.895623 s : 0.895623 16 H s : 0.874541 s : 0.874541 17 H s : 0.897660 s : 0.897660 18 H s : 0.893966 s : 0.893966 19 H s : 0.886155 s : 0.886155 20 H s : 0.883374 s : 0.883374 21 H s : 0.881938 s : 0.881938 22 H s : 0.882630 s : 0.882630 23 C s : 2.847796 s : 2.847796 pz : 0.891852 p : 2.949689 px : 1.034114 py : 1.023723 dz2 : 0.015895 d : 0.054229 dxz : 0.012890 dyz : 0.009500 dx2y2 : 0.006543 dxy : 0.009402 24 C s : 2.943042 s : 2.943042 pz : 1.023478 p : 2.905672 px : 0.874299 py : 1.007895 dz2 : 0.013432 d : 0.050972 dxz : 0.010570 dyz : 0.003824 dx2y2 : 0.011944 dxy : 0.011202 25 H s : 0.928234 s : 0.928234 26 H s : 0.906010 s : 0.906010 27 H s : 0.902012 s : 0.902012 28 H s : 0.896903 s : 0.896903 29 C s : 2.899623 s : 2.899623 pz : 1.063896 p : 2.940732 px : 1.026904 py : 0.849933 dz2 : 0.007701 d : 0.048536 dxz : 0.009365 dyz : 0.011197 dx2y2 : 0.015272 dxy : 0.005002 30 C s : 2.828377 s : 2.828377 pz : 0.902937 p : 2.977731 px : 1.047019 py : 1.027774 dz2 : 0.014501 d : 0.055482 dxz : 0.010675 dyz : 0.013432 dx2y2 : 0.012428 dxy : 0.004446 31 H s : 0.898525 s : 0.898525 32 H s : 0.898938 s : 0.898938 33 H s : 0.903005 s : 0.903005 34 H s : 0.952920 s : 0.952920 35 C s : 2.940111 s : 2.940111 pz : 0.861944 p : 2.624302 px : 0.879701 py : 0.882657 dz2 : 0.030252 d : 0.137336 dxz : 0.014996 dyz : 0.036533 dx2y2 : 0.023270 dxy : 0.032285 36 N s : 3.454134 s : 3.454134 pz : 1.200989 p : 3.916465 px : 1.516293 py : 1.199182 dz2 : 0.004955 d : 0.021625 dxz : 0.004322 dyz : 0.005452 dx2y2 : 0.003646 dxy : 0.003250 37 C s : 3.145072 s : 3.145072 pz : 0.953565 p : 2.911526 px : 1.000216 py : 0.957745 dz2 : 0.009790 d : 0.065977 dxz : 0.012901 dyz : 0.016846 dx2y2 : 0.011402 dxy : 0.015038 38 C s : 3.105162 s : 3.105162 pz : 1.060532 p : 3.117201 px : 1.009242 py : 1.047427 dz2 : 0.003968 d : 0.029425 dxz : 0.005554 dyz : 0.008413 dx2y2 : 0.002785 dxy : 0.008706 39 C s : 3.138083 s : 3.138083 pz : 1.037744 p : 3.157978 px : 1.068602 py : 1.051632 dz2 : 0.004198 d : 0.029746 dxz : 0.007240 dyz : 0.007184 dx2y2 : 0.002290 dxy : 0.008834 40 C s : 3.111471 s : 3.111471 pz : 1.054267 p : 3.128111 px : 1.043746 py : 1.030097 dz2 : 0.002367 d : 0.029411 dxz : 0.007052 dyz : 0.009097 dx2y2 : 0.004044 dxy : 0.006851 41 H s : 0.900678 s : 0.900678 42 H s : 0.895642 s : 0.895642 43 H s : 0.891285 s : 0.891285 44 H s : 0.891259 s : 0.891259 45 H s : 0.896005 s : 0.896005 46 H s : 0.879167 s : 0.879167 47 H s : 0.850030 s : 0.850030 48 H s : 0.877459 s : 0.877459 49 H s : 0.879911 s : 0.879911 50 O s : 3.737365 s : 3.737365 pz : 1.656983 p : 4.654405 px : 1.624139 py : 1.373283 dz2 : 0.001917 d : 0.014732 dxz : 0.000712 dyz : 0.004225 dx2y2 : 0.004424 dxy : 0.003454 51 C s : 2.916841 s : 2.916841 pz : 1.005893 p : 2.902106 px : 0.852847 py : 1.043366 dz2 : 0.013125 d : 0.051427 dxz : 0.009404 dyz : 0.005075 dx2y2 : 0.012118 dxy : 0.011705 52 C s : 2.866706 s : 2.866706 pz : 0.912999 p : 2.977985 px : 1.051486 py : 1.013500 dz2 : 0.014249 d : 0.054650 dxz : 0.010778 dyz : 0.013337 dx2y2 : 0.004399 dxy : 0.011886 53 H s : 0.888714 s : 0.888714 54 H s : 0.896794 s : 0.896794 55 H s : 0.915452 s : 0.915452 56 H s : 0.927797 s : 0.927797 57 C s : 2.939791 s : 2.939791 pz : 0.867102 p : 2.601693 px : 0.879151 py : 0.855440 dz2 : 0.028274 d : 0.137127 dxz : 0.039638 dyz : 0.014296 dx2y2 : 0.022715 dxy : 0.032203 58 N s : 3.450413 s : 3.450413 pz : 1.213053 p : 3.909348 px : 1.167620 py : 1.528675 dz2 : 0.005609 d : 0.021549 dxz : 0.004846 dyz : 0.004111 dx2y2 : 0.004622 dxy : 0.002362 59 C s : 3.140757 s : 3.140757 pz : 0.942171 p : 2.896023 px : 0.952710 py : 1.001142 dz2 : 0.010071 d : 0.065826 dxz : 0.017290 dyz : 0.013039 dx2y2 : 0.009761 dxy : 0.015665 60 C s : 3.110818 s : 3.110818 pz : 1.053854 p : 3.113305 px : 1.044480 py : 1.014972 dz2 : 0.002699 d : 0.029455 dxz : 0.009578 dyz : 0.006019 dx2y2 : 0.002906 dxy : 0.008254 61 C s : 3.134790 s : 3.134790 pz : 1.040097 p : 3.152015 px : 1.043767 py : 1.068150 dz2 : 0.003872 d : 0.029716 dxz : 0.008179 dyz : 0.006467 dx2y2 : 0.001218 dxy : 0.009980 62 C s : 3.115056 s : 3.115056 pz : 1.046822 p : 3.116895 px : 1.037095 py : 1.032978 dz2 : 0.002252 d : 0.029450 dxz : 0.009420 dyz : 0.006877 dx2y2 : 0.002898 dxy : 0.008005 63 O s : 3.740527 s : 3.740527 pz : 1.663460 p : 4.631505 px : 1.360171 py : 1.607874 dz2 : 0.001934 d : 0.015112 dxz : 0.004250 dyz : 0.000507 dx2y2 : 0.004698 dxy : 0.003723 64 H s : 0.899775 s : 0.899775 65 H s : 0.895104 s : 0.895104 66 H s : 0.887598 s : 0.887598 67 H s : 0.887259 s : 0.887259 68 H s : 0.891410 s : 0.891410 69 H s : 0.895422 s : 0.895422 70 H s : 0.853446 s : 0.853446 71 H s : 0.877431 s : 0.877431 72 H s : 0.880861 s : 0.880861 73 H s : 0.675443 s : 0.675443 74 H s : 0.669474 s : 0.669474 75 H s : 0.682948 s : 0.682948 SPIN 0 Mns : 0.109789 s : 0.109789 pz : 0.016712 p : 0.089372 px : 0.025987 py : 0.046674 dz2 : 0.386036 d : 3.727562 dxz : 0.910534 dyz : 0.926198 dx2y2 : 0.678636 dxy : 0.826157 f0 : 0.000068 f : 0.000551 f+1 : 0.000177 f-1 : 0.000120 f+2 : 0.000029 f-2 : 0.000009 f+3 : 0.000067 f-3 : 0.000081 g0 : -0.000012 g : -0.000025 g+1 : -0.000000 g-1 : -0.000002 g+2 : -0.000001 g-2 : 0.000001 g+3 : -0.000000 g-3 : 0.000000 g+4 : -0.000005 g-4 : -0.000005 1 O s : -0.001733 s : -0.001733 pz : -0.042880 p : 0.013189 px : 0.028409 py : 0.027660 dz2 : 0.000369 d : 0.002293 dxz : 0.000733 dyz : 0.000871 dx2y2 : 0.000114 dxy : 0.000206 f0 : 0.000030 f : 0.000139 f+1 : 0.000054 f-1 : 0.000059 f+2 : 0.000001 f-2 : 0.000001 f+3 : -0.000003 f-3 : -0.000003 2 H s : 0.005367 s : 0.005367 pz : -0.000202 p : 0.000315 px : 0.000263 py : 0.000254 3 N s : -0.009528 s : -0.009528 pz : 0.003971 p : -0.021015 px : -0.044310 py : 0.019324 dz2 : 0.000244 d : 0.004020 dxz : 0.001153 dyz : 0.000046 dx2y2 : 0.000577 dxy : 0.002001 f0 : 0.000034 f : 0.000102 f+1 : 0.000027 f-1 : -0.000004 f+2 : 0.000007 f-2 : 0.000007 f+3 : 0.000025 f-3 : 0.000005 4 N s : -0.009318 s : -0.009318 pz : -0.008227 p : -0.029973 px : -0.020543 py : -0.001203 dz2 : 0.000146 d : 0.004641 dxz : 0.001039 dyz : 0.000217 dx2y2 : 0.001869 dxy : 0.001370 f0 : 0.000027 f : 0.000108 f+1 : 0.000027 f-1 : 0.000016 f+2 : 0.000026 f-2 : 0.000010 f+3 : -0.000008 f-3 : 0.000010 5 N s : 0.015170 s : 0.015170 pz : 0.014951 p : 0.070075 px : 0.019461 py : 0.035663 dz2 : 0.000594 d : 0.004149 dxz : -0.000007 dyz : 0.001036 dx2y2 : 0.001332 dxy : 0.001194 f0 : 0.000019 f : 0.000081 f+1 : -0.000004 f-1 : 0.000028 f+2 : 0.000013 f-2 : 0.000004 f+3 : 0.000014 f-3 : 0.000007 6 N s : -0.011476 s : -0.011476 pz : -0.047084 p : -0.050521 px : -0.002488 py : -0.000949 dz2 : 0.000730 d : 0.002609 dxz : 0.000702 dyz : 0.001127 dx2y2 : 0.000013 dxy : 0.000037 f0 : 0.000037 f : 0.000148 f+1 : 0.000049 f-1 : 0.000053 f+2 : 0.000003 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000005 7 C s : 0.000860 s : 0.000860 pz : 0.000271 p : 0.006916 px : 0.001799 py : 0.004845 dz2 : -0.000080 d : 0.000588 dxz : -0.000013 dyz : 0.000160 dx2y2 : 0.000437 dxy : 0.000083 8 O s : 0.000123 s : 0.000123 pz : -0.003267 p : 0.007523 px : -0.000901 py : 0.011692 dz2 : 0.000003 d : -0.000010 dxz : 0.000006 dyz : 0.000000 dx2y2 : -0.000007 dxy : -0.000012 9 N s : 0.000081 s : 0.000081 pz : 0.000331 p : 0.004994 px : 0.001036 py : 0.003627 dz2 : 0.000005 d : 0.000008 dxz : -0.000002 dyz : 0.000015 dx2y2 : -0.000003 dxy : -0.000007 10 C s : -0.000092 s : -0.000092 pz : -0.000061 p : -0.000138 px : -0.000041 py : -0.000036 dz2 : 0.000002 d : 0.000049 dxz : 0.000007 dyz : 0.000003 dx2y2 : 0.000026 dxy : 0.000011 11 C s : -0.000089 s : -0.000089 pz : -0.000049 p : 0.000027 px : -0.000017 py : 0.000093 dz2 : 0.000000 d : 0.000006 dxz : 0.000003 dyz : 0.000004 dx2y2 : 0.000001 dxy : -0.000002 12 C s : -0.000015 s : -0.000015 pz : -0.000002 p : 0.000019 px : -0.000001 py : 0.000022 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 13 C s : 0.000004 s : 0.000004 pz : -0.000010 p : 0.000133 px : 0.000090 py : 0.000054 dz2 : 0.000000 d : 0.000001 dxz : 0.000001 dyz : 0.000000 dx2y2 : -0.000001 dxy : 0.000001 14 H s : 0.000012 s : 0.000012 15 H s : 0.000088 s : 0.000088 16 H s : -0.000029 s : -0.000029 17 H s : 0.000034 s : 0.000034 18 H s : 0.000259 s : 0.000259 19 H s : 0.000229 s : 0.000229 20 H s : 0.000031 s : 0.000031 21 H s : 0.000099 s : 0.000099 22 H s : 0.000025 s : 0.000025 23 C s : -0.001601 s : -0.001601 pz : -0.001520 p : -0.001527 px : 0.000002 py : -0.000009 dz2 : 0.000118 d : 0.000186 dxz : 0.000086 dyz : 0.000002 dx2y2 : 0.000003 dxy : -0.000023 24 C s : 0.000511 s : 0.000511 pz : 0.001602 p : 0.005942 px : 0.003400 py : 0.000939 dz2 : -0.000104 d : -0.000253 dxz : -0.000087 dyz : -0.000006 dx2y2 : -0.000049 dxy : -0.000007 25 H s : -0.001883 s : -0.001883 26 H s : 0.001119 s : 0.001119 27 H s : -0.000083 s : -0.000083 28 H s : -0.003042 s : -0.003042 29 C s : -0.000281 s : -0.000281 pz : 0.001691 p : 0.007131 px : 0.000679 py : 0.004761 dz2 : -0.000090 d : -0.000264 dxz : -0.000034 dyz : -0.000091 dx2y2 : -0.000048 dxy : -0.000001 30 C s : -0.001091 s : -0.001091 pz : 0.000460 p : -0.001257 px : -0.000769 py : -0.000947 dz2 : 0.000182 d : 0.000688 dxz : 0.000061 dyz : 0.000338 dx2y2 : 0.000101 dxy : 0.000007 31 H s : -0.003122 s : -0.003122 32 H s : -0.000528 s : -0.000528 33 H s : 0.001007 s : 0.001007 34 H s : 0.004463 s : 0.004463 35 C s : 0.000433 s : 0.000433 pz : 0.001098 p : 0.002735 px : 0.000919 py : 0.000717 dz2 : 0.000160 d : 0.001201 dxz : 0.000130 dyz : 0.000354 dx2y2 : 0.000457 dxy : 0.000100 36 N s : 0.000171 s : 0.000171 pz : 0.000912 p : 0.004936 px : 0.002875 py : 0.001149 dz2 : 0.000003 d : 0.000002 dxz : -0.000001 dyz : 0.000004 dx2y2 : -0.000002 dxy : -0.000002 37 C s : -0.000198 s : -0.000198 pz : -0.000124 p : -0.000181 px : -0.000040 py : -0.000018 dz2 : 0.000004 d : 0.000046 dxz : 0.000005 dyz : 0.000008 dx2y2 : 0.000013 dxy : 0.000016 38 C s : -0.000023 s : -0.000023 pz : 0.000050 p : 0.000245 px : 0.000129 py : 0.000066 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000000 39 C s : -0.000011 s : -0.000011 pz : 0.000019 p : 0.000046 px : 0.000021 py : 0.000006 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 40 C s : -0.000032 s : -0.000032 pz : 0.000096 p : 0.000289 px : 0.000062 py : 0.000131 dz2 : 0.000000 d : 0.000003 dxz : -0.000000 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000001 41 H s : 0.000014 s : 0.000014 42 H s : 0.000054 s : 0.000054 43 H s : 0.000286 s : 0.000286 44 H s : 0.000236 s : 0.000236 45 H s : 0.000118 s : 0.000118 46 H s : 0.000010 s : 0.000010 47 H s : 0.000050 s : 0.000050 48 H s : 0.000050 s : 0.000050 49 H s : 0.000010 s : 0.000010 50 O s : 0.000168 s : 0.000168 pz : 0.003917 p : 0.016182 px : 0.007906 py : 0.004359 dz2 : -0.000003 d : -0.000012 dxz : -0.000002 dyz : 0.000002 dx2y2 : -0.000001 dxy : -0.000008 51 C s : 0.000101 s : 0.000101 pz : 0.001109 p : 0.003021 px : 0.001161 py : 0.000751 dz2 : 0.000016 d : -0.000058 dxz : -0.000036 dyz : -0.000031 dx2y2 : -0.000005 dxy : -0.000001 52 C s : -0.001578 s : -0.001578 pz : -0.000982 p : -0.001706 px : 0.000303 py : -0.001027 dz2 : -0.000091 d : 0.000140 dxz : -0.000051 dyz : 0.000250 dx2y2 : -0.000001 dxy : 0.000033 53 H s : -0.000419 s : -0.000419 54 H s : 0.000024 s : 0.000024 55 H s : 0.000506 s : 0.000506 56 H s : 0.004018 s : 0.004018 57 C s : 0.001320 s : 0.001320 pz : 0.001729 p : 0.006338 px : 0.002022 py : 0.002587 dz2 : 0.000091 d : 0.000526 dxz : 0.000185 dyz : -0.000026 dx2y2 : 0.000139 dxy : 0.000138 58 N s : 0.000073 s : 0.000073 pz : 0.001795 p : 0.008362 px : 0.000039 py : 0.006528 dz2 : 0.000011 d : 0.000006 dxz : 0.000003 dyz : -0.000004 dx2y2 : -0.000004 dxy : 0.000000 59 C s : -0.000225 s : -0.000225 pz : -0.000311 p : -0.000505 px : -0.000176 py : -0.000018 dz2 : 0.000014 d : 0.000091 dxz : 0.000012 dyz : 0.000006 dx2y2 : 0.000007 dxy : 0.000053 60 C s : 0.000008 s : 0.000008 pz : 0.000029 p : 0.000289 px : 0.000087 py : 0.000172 dz2 : -0.000000 d : 0.000000 dxz : 0.000001 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 61 C s : -0.000060 s : -0.000060 pz : 0.000001 p : 0.000002 px : -0.000001 py : 0.000002 dz2 : -0.000001 d : -0.000001 dxz : 0.000001 dyz : -0.000001 dx2y2 : 0.000000 dxy : -0.000000 62 C s : -0.000015 s : -0.000015 pz : 0.000151 p : 0.000382 px : 0.000065 py : 0.000167 dz2 : 0.000000 d : 0.000002 dxz : 0.000002 dyz : -0.000000 dx2y2 : -0.000001 dxy : 0.000001 63 O s : 0.000062 s : 0.000062 pz : 0.003242 p : 0.004442 px : -0.000870 py : 0.002070 dz2 : -0.000002 d : -0.000007 dxz : -0.000002 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000002 64 H s : 0.000022 s : 0.000022 65 H s : 0.000141 s : 0.000141 66 H s : -0.000008 s : -0.000008 67 H s : 0.000150 s : 0.000150 68 H s : 0.000145 s : 0.000145 69 H s : -0.000037 s : -0.000037 70 H s : 0.000057 s : 0.000057 71 H s : 0.000035 s : 0.000035 72 H s : 0.000004 s : 0.000004 73 H s : 0.001654 s : 0.001654 74 H s : -0.000007 s : -0.000007 75 H s : 0.001934 s : 0.001934 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Mn: -0.423982 3.752801 1 O : -0.352198 0.045421 2 H : 0.154224 0.006514 3 N : -0.646197 0.014703 4 N : -0.641164 0.012158 5 N : -0.681454 0.111348 6 N : -0.658865 -0.030390 7 C : 0.267853 0.008296 8 O : -0.325585 0.007846 9 N : -0.166943 0.005029 10 C : -0.042369 -0.000035 11 C : -0.340083 0.000273 12 C : -0.328928 0.000086 13 C : -0.342274 0.000177 14 H : 0.119461 -0.000004 15 H : 0.118746 0.000047 16 H : 0.117529 -0.000002 17 H : 0.115637 0.000011 18 H : 0.118928 0.000131 19 H : 0.118867 0.000097 20 H : 0.120298 0.000043 21 H : 0.120477 0.000073 22 H : 0.125559 0.000013 23 C : 0.068533 -0.000510 24 C : 0.071651 0.004274 25 H : 0.127644 -0.001523 26 H : 0.126602 0.000856 27 H : 0.148015 -0.000048 28 H : 0.131867 -0.002251 29 C : 0.071220 0.005569 30 C : 0.071143 0.000587 31 H : 0.136162 -0.002196 32 H : 0.144702 -0.000289 33 H : 0.125677 0.000887 34 H : 0.116291 0.003260 35 C : 0.270193 0.007580 36 N : -0.161447 0.004551 37 C : -0.044248 0.000057 38 C : -0.339818 0.000305 39 C : -0.335119 0.000091 40 C : -0.341932 0.000377 41 H : 0.115451 0.000007 42 H : 0.117618 0.000022 43 H : 0.117374 0.000123 44 H : 0.117879 0.000102 45 H : 0.117962 0.000065 46 H : 0.116555 0.000000 47 H : 0.122589 0.000025 48 H : 0.121354 0.000040 49 H : 0.126299 0.000002 50 O : -0.347944 0.015850 51 C : 0.074738 0.002751 52 C : 0.063679 -0.000219 53 H : 0.156361 0.000331 54 H : 0.134171 -0.000269 55 H : 0.124094 0.000270 56 H : 0.114640 0.002974 57 C : 0.270489 0.007788 58 N : -0.150363 0.008100 59 C : -0.041959 -0.000144 60 C : -0.337886 0.000375 61 C : -0.332514 0.000066 62 C : -0.338276 0.000463 63 O : -0.320258 0.004734 64 H : 0.116368 0.000014 65 H : 0.118410 0.000066 66 H : 0.118203 -0.000016 67 H : 0.118974 0.000060 68 H : 0.120030 0.000075 69 H : 0.116620 -0.000027 70 H : 0.123437 0.000020 71 H : 0.122036 0.000034 72 H : 0.126206 -0.000004 73 H : 0.284321 0.000063 74 H : 0.272195 -0.000334 75 H : 0.286476 0.000382 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Mns : 6.290758 s : 6.290758 pz : 4.313949 p : 12.978697 px : 4.360632 py : 4.304116 dz2 : 1.155297 d : 6.112129 dxz : 1.206144 dyz : 1.198668 dx2y2 : 1.286351 dxy : 1.265669 f0 : 0.014406 f : 0.042034 f+1 : 0.007223 f-1 : 0.004685 f+2 : 0.002224 f-2 : 0.000954 f+3 : 0.006275 f-3 : 0.006267 g0 : 0.000109 g : 0.000364 g+1 : 0.000050 g-1 : 0.000046 g+2 : 0.000029 g-2 : 0.000014 g+3 : 0.000014 g-3 : 0.000014 g+4 : 0.000044 g-4 : 0.000044 1 O s : 3.492117 s : 3.492117 pz : 1.605801 p : 4.826551 px : 1.617774 py : 1.602977 dz2 : 0.008882 d : 0.031550 dxz : 0.005054 dyz : 0.005247 dx2y2 : 0.001119 dxy : 0.011248 f0 : 0.000432 f : 0.001980 f+1 : 0.000266 f-1 : 0.000265 f+2 : 0.000025 f-2 : 0.000344 f+3 : 0.000334 f-3 : 0.000314 2 H s : 0.672764 s : 0.672764 pz : 0.042809 p : 0.173013 px : 0.064296 py : 0.065908 3 N s : 3.230924 s : 3.230924 pz : 1.297248 p : 4.181089 px : 1.382362 py : 1.501479 dz2 : 0.055554 d : 0.215449 dxz : 0.060666 dyz : 0.037684 dx2y2 : 0.027676 dxy : 0.033870 f0 : 0.003229 f : 0.018735 f+1 : 0.003704 f-1 : 0.002791 f+2 : 0.002413 f-2 : 0.003026 f+3 : 0.001633 f-3 : 0.001939 4 N s : 3.226074 s : 3.226074 pz : 1.274907 p : 4.178007 px : 1.409934 py : 1.493166 dz2 : 0.057284 d : 0.218308 dxz : 0.065625 dyz : 0.040094 dx2y2 : 0.026059 dxy : 0.029247 f0 : 0.003612 f : 0.018775 f+1 : 0.003820 f-1 : 0.002773 f+2 : 0.002549 f-2 : 0.003195 f+3 : 0.001344 f-3 : 0.001482 5 N s : 3.229200 s : 3.229200 pz : 1.343261 p : 4.210305 px : 1.439549 py : 1.427495 dz2 : 0.052571 d : 0.221758 dxz : 0.040730 dyz : 0.052684 dx2y2 : 0.036968 dxy : 0.038806 f0 : 0.003097 f : 0.020191 f+1 : 0.003160 f-1 : 0.003359 f+2 : 0.002579 f-2 : 0.003396 f+3 : 0.002453 f-3 : 0.002148 6 N s : 3.198592 s : 3.198592 pz : 1.517431 p : 4.132425 px : 1.303712 py : 1.311282 dz2 : 0.043983 d : 0.306251 dxz : 0.045974 dyz : 0.048935 dx2y2 : 0.081905 dxy : 0.085454 f0 : 0.001579 f : 0.021598 f+1 : 0.002523 f-1 : 0.002565 f+2 : 0.002853 f-2 : 0.003507 f+3 : 0.005332 f-3 : 0.003239 7 C s : 2.723820 s : 2.723820 pz : 0.918586 p : 2.703634 px : 0.938307 py : 0.846741 dz2 : 0.069989 d : 0.304693 dxz : 0.092687 dyz : 0.040771 dx2y2 : 0.047662 dxy : 0.053583 8 O s : 3.547371 s : 3.547371 pz : 1.720871 p : 4.752274 px : 1.460960 py : 1.570443 dz2 : 0.003468 d : 0.025939 dxz : 0.006195 dyz : 0.001349 dx2y2 : 0.007895 dxy : 0.007033 9 N s : 3.106842 s : 3.106842 pz : 1.176220 p : 4.008934 px : 1.327330 py : 1.505385 dz2 : 0.017536 d : 0.051167 dxz : 0.013240 dyz : 0.009027 dx2y2 : 0.004305 dxy : 0.007060 10 C s : 2.840471 s : 2.840471 pz : 0.977223 p : 3.047964 px : 1.035415 py : 1.035326 dz2 : 0.025234 d : 0.153934 dxz : 0.039684 dyz : 0.027970 dx2y2 : 0.033385 dxy : 0.027660 11 C s : 2.965431 s : 2.965431 pz : 1.124600 p : 3.305057 px : 1.121561 py : 1.058896 dz2 : 0.011517 d : 0.069595 dxz : 0.017288 dyz : 0.011969 dx2y2 : 0.012278 dxy : 0.016542 12 C s : 2.962918 s : 2.962918 pz : 1.080146 p : 3.295877 px : 1.095836 py : 1.119896 dz2 : 0.014210 d : 0.070134 dxz : 0.016493 dyz : 0.011974 dx2y2 : 0.013484 dxy : 0.013973 13 C s : 2.965026 s : 2.965026 pz : 1.121056 p : 3.307679 px : 1.083738 py : 1.102886 dz2 : 0.009713 d : 0.069569 dxz : 0.021494 dyz : 0.010117 dx2y2 : 0.016715 dxy : 0.011530 14 H s : 0.880539 s : 0.880539 15 H s : 0.881254 s : 0.881254 16 H s : 0.882471 s : 0.882471 17 H s : 0.884363 s : 0.884363 18 H s : 0.881072 s : 0.881072 19 H s : 0.881133 s : 0.881133 20 H s : 0.879702 s : 0.879702 21 H s : 0.879523 s : 0.879523 22 H s : 0.874441 s : 0.874441 23 C s : 2.814192 s : 2.814192 pz : 0.890476 p : 2.996644 px : 1.033827 py : 1.072341 dz2 : 0.031925 d : 0.120631 dxz : 0.032191 dyz : 0.020214 dx2y2 : 0.014846 dxy : 0.021457 24 C s : 2.836588 s : 2.836588 pz : 1.039849 p : 2.978652 px : 0.916072 py : 1.022732 dz2 : 0.029078 d : 0.113108 dxz : 0.026667 dyz : 0.006659 dx2y2 : 0.028330 dxy : 0.022374 25 H s : 0.872356 s : 0.872356 26 H s : 0.873398 s : 0.873398 27 H s : 0.851985 s : 0.851985 28 H s : 0.868133 s : 0.868133 29 C s : 2.838807 s : 2.838807 pz : 1.018170 p : 2.981601 px : 1.088139 py : 0.875292 dz2 : 0.015580 d : 0.108372 dxz : 0.021970 dyz : 0.027071 dx2y2 : 0.032622 dxy : 0.011129 30 C s : 2.809153 s : 2.809153 pz : 0.923187 p : 2.995734 px : 1.038594 py : 1.033953 dz2 : 0.029755 d : 0.123969 dxz : 0.020356 dyz : 0.035379 dx2y2 : 0.029883 dxy : 0.008596 31 H s : 0.863838 s : 0.863838 32 H s : 0.855298 s : 0.855298 33 H s : 0.874323 s : 0.874323 34 H s : 0.883709 s : 0.883709 35 C s : 2.720481 s : 2.720481 pz : 0.900324 p : 2.703084 px : 0.853232 py : 0.949529 dz2 : 0.070470 d : 0.306242 dxz : 0.033605 dyz : 0.079459 dx2y2 : 0.055602 dxy : 0.067105 36 N s : 3.109458 s : 3.109458 pz : 1.239932 p : 4.000463 px : 1.511925 py : 1.248607 dz2 : 0.012038 d : 0.051526 dxz : 0.010433 dyz : 0.014615 dx2y2 : 0.007585 dxy : 0.006856 37 C s : 2.840362 s : 2.840362 pz : 0.998464 p : 3.049744 px : 1.031920 py : 1.019360 dz2 : 0.020740 d : 0.154141 dxz : 0.029730 dyz : 0.041663 dx2y2 : 0.024298 dxy : 0.037710 38 C s : 2.965842 s : 2.965842 pz : 1.118543 p : 3.304432 px : 1.070839 py : 1.115050 dz2 : 0.009192 d : 0.069544 dxz : 0.013796 dyz : 0.019375 dx2y2 : 0.006729 dxy : 0.020452 39 C s : 2.963648 s : 2.963648 pz : 1.081013 p : 3.301342 px : 1.117915 py : 1.102414 dz2 : 0.009716 d : 0.070129 dxz : 0.016650 dyz : 0.018263 dx2y2 : 0.005382 dxy : 0.020118 40 C s : 2.965949 s : 2.965949 pz : 1.117056 p : 3.306337 px : 1.096414 py : 1.092868 dz2 : 0.005901 d : 0.069645 dxz : 0.016191 dyz : 0.020973 dx2y2 : 0.008897 dxy : 0.017684 41 H s : 0.884549 s : 0.884549 42 H s : 0.882382 s : 0.882382 43 H s : 0.882626 s : 0.882626 44 H s : 0.882121 s : 0.882121 45 H s : 0.882038 s : 0.882038 46 H s : 0.883445 s : 0.883445 47 H s : 0.877411 s : 0.877411 48 H s : 0.878646 s : 0.878646 49 H s : 0.873701 s : 0.873701 50 O s : 3.550250 s : 3.550250 pz : 1.679869 p : 4.772305 px : 1.630755 py : 1.461681 dz2 : 0.003173 d : 0.025388 dxz : 0.000937 dyz : 0.007812 dx2y2 : 0.008628 dxy : 0.004837 51 C s : 2.829378 s : 2.829378 pz : 1.055450 p : 2.981920 px : 0.906764 py : 1.019707 dz2 : 0.028529 d : 0.113964 dxz : 0.022360 dyz : 0.010019 dx2y2 : 0.028591 dxy : 0.024466 52 C s : 2.815967 s : 2.815967 pz : 0.903038 p : 2.998974 px : 1.030921 py : 1.065015 dz2 : 0.028294 d : 0.121380 dxz : 0.025965 dyz : 0.029085 dx2y2 : 0.009230 dxy : 0.028806 53 H s : 0.843639 s : 0.843639 54 H s : 0.865829 s : 0.865829 55 H s : 0.875906 s : 0.875906 56 H s : 0.885360 s : 0.885360 57 C s : 2.722986 s : 2.722986 pz : 0.902127 p : 2.702156 px : 0.951494 py : 0.848534 dz2 : 0.064705 d : 0.304369 dxz : 0.086767 dyz : 0.032459 dx2y2 : 0.054601 dxy : 0.065837 58 N s : 3.105831 s : 3.105831 pz : 1.244925 p : 3.992696 px : 1.226425 py : 1.521346 dz2 : 0.013440 d : 0.051836 dxz : 0.013867 dyz : 0.009639 dx2y2 : 0.009558 dxy : 0.005331 59 C s : 2.840681 s : 2.840681 pz : 0.987259 p : 3.047671 px : 1.018401 py : 1.042011 dz2 : 0.020843 d : 0.153608 dxz : 0.043283 dyz : 0.030176 dx2y2 : 0.018710 dxy : 0.040596 60 C s : 2.964836 s : 2.964836 pz : 1.116609 p : 3.303280 px : 1.109559 py : 1.077111 dz2 : 0.006374 d : 0.069771 dxz : 0.022216 dyz : 0.014619 dx2y2 : 0.006301 dxy : 0.020262 61 C s : 2.963152 s : 2.963152 pz : 1.086331 p : 3.299298 px : 1.098570 py : 1.114397 dz2 : 0.008666 d : 0.070064 dxz : 0.020456 dyz : 0.015189 dx2y2 : 0.002808 dxy : 0.022947 62 C s : 2.965346 s : 2.965346 pz : 1.112093 p : 3.303169 px : 1.102092 py : 1.088984 dz2 : 0.005390 d : 0.069761 dxz : 0.021886 dyz : 0.016082 dx2y2 : 0.006199 dxy : 0.020204 63 O s : 3.548118 s : 3.548118 pz : 1.682838 p : 4.746150 px : 1.454209 py : 1.609102 dz2 : 0.003317 d : 0.025990 dxz : 0.007552 dyz : 0.000659 dx2y2 : 0.009513 dxy : 0.004948 64 H s : 0.883632 s : 0.883632 65 H s : 0.881590 s : 0.881590 66 H s : 0.881797 s : 0.881797 67 H s : 0.881026 s : 0.881026 68 H s : 0.879970 s : 0.879970 69 H s : 0.883380 s : 0.883380 70 H s : 0.876563 s : 0.876563 71 H s : 0.877964 s : 0.877964 72 H s : 0.873794 s : 0.873794 73 H s : 0.715679 s : 0.715679 74 H s : 0.727805 s : 0.727805 75 H s : 0.713524 s : 0.713524 SPIN 0 Mns : 0.023738 s : 0.023738 pz : 0.011308 p : 0.081109 px : 0.019790 py : 0.050010 dz2 : 0.361470 d : 3.647344 dxz : 0.896741 dyz : 0.914533 dx2y2 : 0.660464 dxy : 0.814136 f0 : -0.000200 f : 0.000637 f+1 : 0.000213 f-1 : 0.000201 f+2 : 0.000080 f-2 : 0.000050 f+3 : 0.000052 f-3 : 0.000241 g0 : -0.000015 g : -0.000026 g+1 : -0.000001 g-1 : -0.000002 g+2 : 0.000001 g-2 : 0.000002 g+3 : -0.000000 g-3 : 0.000001 g+4 : -0.000005 g-4 : -0.000007 1 O s : 0.002454 s : 0.002454 pz : -0.029437 p : 0.033400 px : 0.031640 py : 0.031196 dz2 : 0.001463 d : 0.009074 dxz : 0.003311 dyz : 0.003645 dx2y2 : 0.000139 dxy : 0.000516 f0 : 0.000094 f : 0.000494 f+1 : 0.000177 f-1 : 0.000188 f+2 : 0.000013 f-2 : 0.000015 f+3 : 0.000003 f-3 : 0.000003 2 H s : 0.005361 s : 0.005361 pz : -0.000956 p : 0.001153 px : 0.001153 py : 0.000956 3 N s : -0.001965 s : -0.001965 pz : 0.004075 p : 0.002547 px : -0.025311 py : 0.023783 dz2 : 0.001254 d : 0.013535 dxz : 0.004318 dyz : 0.000175 dx2y2 : 0.002203 dxy : 0.005584 f0 : 0.000070 f : 0.000585 f+1 : 0.000070 f-1 : 0.000007 f+2 : 0.000074 f-2 : 0.000076 f+3 : 0.000129 f-3 : 0.000159 4 N s : -0.002363 s : -0.002363 pz : -0.003441 p : -0.001274 px : -0.002821 py : 0.004988 dz2 : 0.001115 d : 0.015195 dxz : 0.004225 dyz : 0.000823 dx2y2 : 0.005044 dxy : 0.003989 f0 : 0.000090 f : 0.000600 f+1 : 0.000072 f-1 : 0.000050 f+2 : 0.000072 f-2 : 0.000031 f+3 : 0.000169 f-3 : 0.000114 5 N s : 0.016497 s : 0.016497 pz : 0.016226 p : 0.080680 px : 0.020208 py : 0.044246 dz2 : 0.001800 d : 0.013389 dxz : 0.000289 dyz : 0.002999 dx2y2 : 0.004214 dxy : 0.004086 f0 : 0.000121 f : 0.000782 f+1 : 0.000011 f-1 : 0.000140 f+2 : 0.000149 f-2 : 0.000095 f+3 : 0.000105 f-3 : 0.000162 6 N s : -0.003152 s : -0.003152 pz : -0.034410 p : -0.037250 px : -0.001269 py : -0.001570 dz2 : 0.003085 d : 0.009465 dxz : 0.002220 dyz : 0.003573 dx2y2 : 0.000250 dxy : 0.000336 f0 : 0.000119 f : 0.000547 f+1 : 0.000189 f-1 : 0.000198 f+2 : 0.000024 f-2 : 0.000018 f+3 : 0.000002 f-3 : -0.000003 7 C s : 0.000694 s : 0.000694 pz : 0.000323 p : 0.006312 px : 0.001118 py : 0.004871 dz2 : -0.000141 d : 0.001291 dxz : 0.000026 dyz : 0.000286 dx2y2 : 0.000956 dxy : 0.000163 8 O s : 0.000204 s : 0.000204 pz : -0.003140 p : 0.007608 px : -0.000670 py : 0.011418 dz2 : 0.000005 d : 0.000034 dxz : -0.000003 dyz : -0.000002 dx2y2 : 0.000020 dxy : 0.000015 9 N s : 0.000371 s : 0.000371 pz : 0.000426 p : 0.004608 px : 0.000743 py : 0.003439 dz2 : 0.000023 d : 0.000050 dxz : -0.000007 dyz : 0.000042 dx2y2 : -0.000004 dxy : -0.000004 10 C s : -0.000037 s : -0.000037 pz : -0.000042 p : -0.000131 px : -0.000038 py : -0.000051 dz2 : 0.000006 d : 0.000133 dxz : 0.000015 dyz : 0.000011 dx2y2 : 0.000068 dxy : 0.000033 11 C s : 0.000233 s : 0.000233 pz : -0.000031 p : 0.000029 px : -0.000033 py : 0.000093 dz2 : 0.000000 d : 0.000011 dxz : 0.000004 dyz : 0.000007 dx2y2 : 0.000001 dxy : -0.000002 12 C s : 0.000026 s : 0.000026 pz : 0.000013 p : 0.000059 px : -0.000002 py : 0.000048 dz2 : -0.000001 d : 0.000001 dxz : 0.000002 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 13 C s : 0.000087 s : 0.000087 pz : -0.000014 p : 0.000090 px : 0.000079 py : 0.000025 dz2 : 0.000001 d : 0.000001 dxz : 0.000002 dyz : 0.000001 dx2y2 : -0.000003 dxy : 0.000000 14 H s : -0.000004 s : -0.000004 15 H s : 0.000047 s : 0.000047 16 H s : -0.000002 s : -0.000002 17 H s : 0.000011 s : 0.000011 18 H s : 0.000131 s : 0.000131 19 H s : 0.000097 s : 0.000097 20 H s : 0.000043 s : 0.000043 21 H s : 0.000073 s : 0.000073 22 H s : 0.000013 s : 0.000013 23 C s : 0.000233 s : 0.000233 pz : -0.001395 p : -0.001235 px : 0.000476 py : -0.000316 dz2 : 0.000224 d : 0.000492 dxz : 0.000235 dyz : 0.000108 dx2y2 : 0.000008 dxy : -0.000083 24 C s : 0.000515 s : 0.000515 pz : 0.000937 p : 0.004426 px : 0.002746 py : 0.000743 dz2 : -0.000262 d : -0.000668 dxz : -0.000235 dyz : -0.000031 dx2y2 : -0.000099 dxy : -0.000041 25 H s : -0.001523 s : -0.001523 26 H s : 0.000856 s : 0.000856 27 H s : -0.000048 s : -0.000048 28 H s : -0.002251 s : -0.002251 29 C s : 0.000706 s : 0.000706 pz : 0.001376 p : 0.005517 px : 0.000559 py : 0.003583 dz2 : -0.000224 d : -0.000654 dxz : -0.000087 dyz : -0.000207 dx2y2 : -0.000137 dxy : 0.000000 30 C s : -0.000023 s : -0.000023 pz : -0.000323 p : -0.001266 px : -0.000460 py : -0.000483 dz2 : 0.000464 d : 0.001876 dxz : 0.000118 dyz : 0.001045 dx2y2 : 0.000235 dxy : 0.000014 31 H s : -0.002196 s : -0.002196 32 H s : -0.000289 s : -0.000289 33 H s : 0.000887 s : 0.000887 34 H s : 0.003260 s : 0.003260 35 C s : 0.000446 s : 0.000446 pz : 0.001104 p : 0.004351 px : 0.001592 py : 0.001655 dz2 : 0.000459 d : 0.002783 dxz : 0.000210 dyz : 0.000626 dx2y2 : 0.001169 dxy : 0.000320 36 N s : 0.000086 s : 0.000086 pz : 0.000811 p : 0.004476 px : 0.002562 py : 0.001103 dz2 : 0.000007 d : -0.000011 dxz : -0.000006 dyz : -0.000004 dx2y2 : -0.000005 dxy : -0.000003 37 C s : 0.000024 s : 0.000024 pz : -0.000036 p : -0.000086 px : -0.000057 py : 0.000007 dz2 : 0.000010 d : 0.000119 dxz : 0.000009 dyz : 0.000031 dx2y2 : 0.000032 dxy : 0.000038 38 C s : 0.000112 s : 0.000112 pz : 0.000065 p : 0.000194 px : 0.000091 py : 0.000037 dz2 : -0.000001 d : -0.000001 dxz : -0.000002 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000001 39 C s : 0.000041 s : 0.000041 pz : 0.000015 p : 0.000049 px : 0.000021 py : 0.000014 dz2 : 0.000001 d : 0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000001 dxy : -0.000000 40 C s : 0.000134 s : 0.000134 pz : 0.000098 p : 0.000239 px : 0.000050 py : 0.000091 dz2 : -0.000001 d : 0.000005 dxz : -0.000001 dyz : 0.000004 dx2y2 : 0.000001 dxy : 0.000001 41 H s : 0.000007 s : 0.000007 42 H s : 0.000022 s : 0.000022 43 H s : 0.000123 s : 0.000123 44 H s : 0.000102 s : 0.000102 45 H s : 0.000065 s : 0.000065 46 H s : 0.000000 s : 0.000000 47 H s : 0.000025 s : 0.000025 48 H s : 0.000040 s : 0.000040 49 H s : 0.000002 s : 0.000002 50 O s : 0.000418 s : 0.000418 pz : 0.003688 p : 0.015394 px : 0.007567 py : 0.004140 dz2 : 0.000010 d : 0.000038 dxz : -0.000002 dyz : 0.000006 dx2y2 : 0.000010 dxy : 0.000014 51 C s : 0.001091 s : 0.001091 pz : 0.000756 p : 0.001972 px : 0.000892 py : 0.000323 dz2 : -0.000049 d : -0.000312 dxz : -0.000125 dyz : -0.000096 dx2y2 : -0.000014 dxy : -0.000028 52 C s : 0.000440 s : 0.000440 pz : -0.000813 p : -0.001086 px : 0.000455 py : -0.000727 dz2 : -0.000045 d : 0.000427 dxz : -0.000180 dyz : 0.000564 dx2y2 : 0.000002 dxy : 0.000084 53 H s : 0.000331 s : 0.000331 54 H s : -0.000269 s : -0.000269 55 H s : 0.000270 s : 0.000270 56 H s : 0.002974 s : 0.002974 57 C s : 0.000670 s : 0.000670 pz : 0.001952 p : 0.006000 px : 0.001376 py : 0.002672 dz2 : 0.000213 d : 0.001118 dxz : 0.000285 dyz : -0.000013 dx2y2 : 0.000258 dxy : 0.000375 58 N s : 0.000120 s : 0.000120 pz : 0.001885 p : 0.007943 px : -0.000143 py : 0.006200 dz2 : 0.000040 d : 0.000038 dxz : -0.000000 dyz : -0.000002 dx2y2 : -0.000003 dxy : 0.000002 59 C s : -0.000051 s : -0.000051 pz : -0.000145 p : -0.000340 px : -0.000103 py : -0.000093 dz2 : 0.000036 d : 0.000247 dxz : 0.000049 dyz : 0.000012 dx2y2 : 0.000016 dxy : 0.000133 60 C s : 0.000174 s : 0.000174 pz : -0.000005 p : 0.000203 px : 0.000074 py : 0.000134 dz2 : -0.000001 d : -0.000002 dxz : 0.000002 dyz : -0.000002 dx2y2 : -0.000001 dxy : -0.000000 61 C s : 0.000037 s : 0.000037 pz : 0.000011 p : 0.000031 px : 0.000018 py : 0.000003 dz2 : -0.000002 d : -0.000003 dxz : 0.000002 dyz : -0.000002 dx2y2 : 0.000000 dxy : -0.000001 62 C s : 0.000173 s : 0.000173 pz : 0.000130 p : 0.000288 px : 0.000030 py : 0.000127 dz2 : -0.000000 d : 0.000002 dxz : 0.000005 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000001 63 O s : 0.000109 s : 0.000109 pz : 0.003052 p : 0.004584 px : -0.000667 py : 0.002199 dz2 : 0.000005 d : 0.000040 dxz : 0.000011 dyz : 0.000001 dx2y2 : 0.000012 dxy : 0.000012 64 H s : 0.000014 s : 0.000014 65 H s : 0.000066 s : 0.000066 66 H s : -0.000016 s : -0.000016 67 H s : 0.000060 s : 0.000060 68 H s : 0.000075 s : 0.000075 69 H s : -0.000027 s : -0.000027 70 H s : 0.000020 s : 0.000020 71 H s : 0.000034 s : 0.000034 72 H s : -0.000004 s : -0.000004 73 H s : 0.000063 s : 0.000063 74 H s : -0.000334 s : -0.000334 75 H s : 0.000382 s : 0.000382 ***************************** * 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 Mn 24.5253 25.0000 0.4747 7.1558 3.8481 3.3077 1 O 8.7725 8.0000 -0.7725 1.6672 1.6619 0.0053 2 H 0.6537 1.0000 0.3463 0.9005 0.9005 0.0000 3 N 7.6393 7.0000 -0.6393 2.8094 2.8055 0.0040 4 N 7.6011 7.0000 -0.6011 2.8093 2.8046 0.0046 5 N 7.6208 7.0000 -0.6208 2.7217 2.7153 0.0064 6 N 7.8184 7.0000 -0.8184 3.5104 3.5077 0.0027 7 C 5.7017 6.0000 0.2983 4.3473 4.3473 0.0001 8 O 8.3866 8.0000 -0.3866 2.1771 2.1769 0.0002 9 N 7.3703 7.0000 -0.3703 3.0430 3.0429 0.0000 10 C 6.1192 6.0000 -0.1192 4.3580 4.3580 0.0000 11 C 6.2587 6.0000 -0.2587 3.8385 3.8385 0.0000 12 C 6.2761 6.0000 -0.2761 3.9060 3.9060 0.0000 13 C 6.2800 6.0000 -0.2800 3.8330 3.8330 0.0000 14 H 0.8851 1.0000 0.1149 0.9960 0.9960 0.0000 15 H 0.8956 1.0000 0.1044 0.9582 0.9582 0.0000 16 H 0.8745 1.0000 0.1255 0.9726 0.9726 0.0000 17 H 0.8977 1.0000 0.1023 0.9654 0.9654 0.0000 18 H 0.8940 1.0000 0.1060 0.9583 0.9583 0.0000 19 H 0.8862 1.0000 0.1138 0.9984 0.9984 0.0000 20 H 0.8834 1.0000 0.1166 0.9589 0.9589 0.0000 21 H 0.8819 1.0000 0.1181 0.9611 0.9611 0.0000 22 H 0.8826 1.0000 0.1174 0.9593 0.9593 0.0000 23 C 5.8517 6.0000 0.1483 3.9799 3.9799 0.0000 24 C 5.8997 6.0000 0.1003 4.0361 4.0361 0.0000 25 H 0.9282 1.0000 0.0718 0.9995 0.9995 0.0000 26 H 0.9060 1.0000 0.0940 0.9482 0.9482 0.0000 27 H 0.9020 1.0000 0.0980 0.9636 0.9636 -0.0000 28 H 0.8969 1.0000 0.1031 0.9534 0.9534 0.0000 29 C 5.8889 6.0000 0.1111 4.0093 4.0092 0.0000 30 C 5.8616 6.0000 0.1384 4.0884 4.0884 0.0000 31 H 0.8985 1.0000 0.1015 0.9613 0.9613 0.0000 32 H 0.8989 1.0000 0.1011 0.9671 0.9671 0.0000 33 H 0.9030 1.0000 0.0970 0.9394 0.9394 0.0000 34 H 0.9529 1.0000 0.0471 0.9978 0.9978 0.0000 35 C 5.7017 6.0000 0.2983 4.3751 4.3750 0.0000 36 N 7.3922 7.0000 -0.3922 3.0319 3.0319 0.0000 37 C 6.1226 6.0000 -0.1226 4.3474 4.3474 0.0000 38 C 6.2518 6.0000 -0.2518 3.8321 3.8321 0.0000 39 C 6.3258 6.0000 -0.3258 3.8933 3.8933 0.0000 40 C 6.2690 6.0000 -0.2690 3.8294 3.8294 0.0000 41 H 0.9007 1.0000 0.0993 0.9687 0.9687 0.0000 42 H 0.8956 1.0000 0.1044 0.9587 0.9587 0.0000 43 H 0.8913 1.0000 0.1087 1.0034 1.0034 0.0000 44 H 0.8913 1.0000 0.1087 1.0000 1.0000 0.0000 45 H 0.8960 1.0000 0.1040 0.9584 0.9584 0.0000 46 H 0.8792 1.0000 0.1208 0.9729 0.9729 0.0000 47 H 0.8500 1.0000 0.1500 0.9698 0.9698 0.0000 48 H 0.8775 1.0000 0.1225 0.9605 0.9605 0.0000 49 H 0.8799 1.0000 0.1201 0.9580 0.9580 0.0000 50 O 8.4065 8.0000 -0.4065 2.1522 2.1521 0.0001 51 C 5.8704 6.0000 0.1296 4.0172 4.0171 0.0000 52 C 5.8993 6.0000 0.1007 4.0768 4.0768 0.0000 53 H 0.8887 1.0000 0.1113 0.9598 0.9598 0.0000 54 H 0.8968 1.0000 0.1032 0.9517 0.9517 0.0000 55 H 0.9155 1.0000 0.0845 0.9545 0.9545 0.0000 56 H 0.9278 1.0000 0.0722 0.9642 0.9642 0.0000 57 C 5.6786 6.0000 0.3214 4.3575 4.3575 0.0000 58 N 7.3813 7.0000 -0.3813 3.0655 3.0654 0.0001 59 C 6.1026 6.0000 -0.1026 4.3164 4.3164 0.0000 60 C 6.2536 6.0000 -0.2536 3.8337 3.8337 0.0000 61 C 6.3165 6.0000 -0.3165 3.8952 3.8952 0.0000 62 C 6.2614 6.0000 -0.2614 3.8441 3.8441 0.0000 63 O 8.3871 8.0000 -0.3871 2.1716 2.1714 0.0001 64 H 0.8998 1.0000 0.1002 0.9686 0.9686 0.0000 65 H 0.8951 1.0000 0.1049 0.9593 0.9593 0.0000 66 H 0.8876 1.0000 0.1124 1.0013 1.0013 0.0000 67 H 0.8873 1.0000 0.1127 0.9913 0.9913 0.0000 68 H 0.8914 1.0000 0.1086 0.9586 0.9586 0.0000 69 H 0.8954 1.0000 0.1046 0.9645 0.9645 0.0000 70 H 0.8534 1.0000 0.1466 0.9653 0.9653 0.0000 71 H 0.8774 1.0000 0.1226 0.9596 0.9596 0.0000 72 H 0.8809 1.0000 0.1191 0.9585 0.9585 0.0000 73 H 0.6754 1.0000 0.3246 0.8807 0.8807 0.0000 74 H 0.6695 1.0000 0.3305 0.8668 0.8668 -0.0000 75 H 0.6829 1.0000 0.3171 0.8839 0.8839 0.0000 Mayer bond orders larger than 0.1 B( 0-Mn, 1-O ) : 0.6624 B( 0-Mn, 3-N ) : 0.6602 B( 0-Mn, 4-N ) : 0.6638 B( 0-Mn, 5-N ) : 0.5299 B( 0-Mn, 6-N ) : 0.3799 B( 1-O , 2-H ) : 0.8762 B( 3-N , 52-C ) : 1.0295 B( 3-N , 57-C ) : 1.1024 B( 4-N , 7-C ) : 1.0955 B( 4-N , 23-C ) : 1.0223 B( 5-N , 30-C ) : 1.0502 B( 5-N , 35-C ) : 1.1835 B( 6-N , 24-C ) : 1.0218 B( 6-N , 29-C ) : 0.9295 B( 6-N , 51-C ) : 1.0095 B( 7-C , 8-O ) : 1.8801 B( 7-C , 9-N ) : 1.2590 B( 9-N , 10-C ) : 0.9508 B( 9-N , 75-H ) : 0.7607 B( 10-C , 11-C ) : 1.0796 B( 10-C , 12-C ) : 1.1005 B( 10-C , 13-C ) : 1.0730 B( 11-C , 17-H ) : 0.9421 B( 11-C , 18-H ) : 0.9439 B( 11-C , 19-H ) : 0.9297 B( 12-C , 20-H ) : 0.9375 B( 12-C , 21-H ) : 0.9363 B( 12-C , 22-H ) : 0.9468 B( 13-C , 14-H ) : 0.9318 B( 13-C , 15-H ) : 0.9419 B( 13-C , 16-H ) : 0.9314 B( 23-C , 24-C ) : 1.1633 B( 23-C , 25-H ) : 0.8466 B( 23-C , 26-H ) : 0.8518 B( 24-C , 27-H ) : 0.8645 B( 24-C , 28-H ) : 0.8887 B( 29-C , 30-C ) : 1.1943 B( 29-C , 31-H ) : 0.8781 B( 29-C , 32-H ) : 0.8671 B( 30-C , 33-H ) : 0.8401 B( 30-C , 34-H ) : 0.8439 B( 35-C , 36-N ) : 1.2014 B( 35-C , 50-O ) : 1.8674 B( 36-N , 37-C ) : 0.9620 B( 36-N , 74-H ) : 0.7791 B( 37-C , 38-C ) : 1.0745 B( 37-C , 39-C ) : 1.0928 B( 37-C , 40-C ) : 1.0722 B( 38-C , 41-H ) : 0.9418 B( 38-C , 42-H ) : 0.9445 B( 38-C , 43-H ) : 0.9303 B( 39-C , 47-H ) : 0.9227 B( 39-C , 48-H ) : 0.9329 B( 39-C , 49-H ) : 0.9444 B( 40-C , 44-H ) : 0.9294 B( 40-C , 45-H ) : 0.9431 B( 40-C , 46-H ) : 0.9341 B( 51-C , 52-C ) : 1.1969 B( 51-C , 53-H ) : 0.8396 B( 51-C , 54-H ) : 0.8863 B( 52-C , 55-H ) : 0.8688 B( 52-C , 56-H ) : 0.8651 B( 57-C , 58-N ) : 1.2556 B( 57-C , 63-O ) : 1.8977 B( 58-N , 59-C ) : 0.9488 B( 58-N , 73-H ) : 0.7718 B( 59-C , 60-C ) : 1.0704 B( 59-C , 61-C ) : 1.0929 B( 59-C , 62-C ) : 1.0688 B( 60-C , 64-H ) : 0.9437 B( 60-C , 65-H ) : 0.9456 B( 60-C , 66-H ) : 0.9305 B( 61-C , 70-H ) : 0.9269 B( 61-C , 71-H ) : 0.9364 B( 61-C , 72-H ) : 0.9447 B( 62-C , 67-H ) : 0.9343 B( 62-C , 68-H ) : 0.9459 B( 62-C , 69-H ) : 0.9439 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 4 min 27 sec Total time .... 267.471 sec Sum of individual times .... 263.721 sec ( 98.6%) Fock matrix formation .... 249.328 sec ( 93.2%) Split-RI-J .... 28.763 sec ( 11.5% of F) Chain of spheres X .... 177.748 sec ( 71.3% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 13.928 sec ( 5.6% of F) Basis function eval. .... 1.595 sec ( 11.5% of XC) Density eval. .... 2.780 sec ( 20.0% of XC) XC-Functional eval. .... 0.180 sec ( 1.3% of XC) XC-Potential eval. .... 2.988 sec ( 21.5% of XC) Diagonalization .... 5.105 sec ( 1.9%) Density matrix formation .... 0.281 sec ( 0.1%) Population analysis .... 0.332 sec ( 0.1%) Initial guess .... 0.855 sec ( 0.3%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 2.974 sec ( 1.1%) Grid generation .... 4.847 sec ( 1.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2657.539529344070 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 009_Freq_OH.gbw Electron density file ... 009_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.381210, -0.933226 1.751316) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 6.56067 10.49980 -29.59994 Nuclear contribution : -6.04094 -8.59611 30.36129 ----------------------------------------- Total Dipole Moment : 0.51973 1.90370 0.76135 ----------------------------------------- Magnitude (a.u.) : 2.11514 Magnitude (Debye) : 5.37627 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004505 0.003369 0.003074 Rotational constants in MHz : 135.059312 101.010805 92.161956 Dipole components along the rotational axes: x,y,z [a.u.] : 0.401662 -0.775814 1.926294 x,y,z [Debye]: 1.020944 -1.971962 4.896250 ************************************************************ * 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 ... 76 Basis set dimensions ... 687 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.4 sec) done ( 1.6 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 562.5 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.5 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 4): done ( 0.4 sec) IBatch 2 (of 4): done ( 22.7 sec) IBatch 3 (of 4): done ( 22.4 sec) IBatch 4 (of 4): done ( 22.6 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 12.6 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 3.3 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 2.1 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... done ( 178.5 sec) Exchange-correlation integral derivatives ... done ( 236.4 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 4.6 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 490.8 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 43.2 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.3 sec) Transforming and finalizing RHSs ... done ( 28.6 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.018030250953 CP-SCF ITERATION 2: 0.003533510097 CP-SCF ITERATION 3: 0.001347376764 CP-SCF ITERATION 4: 0.000214352562 CP-SCF ITERATION 5: 0.000050824720 CP-SCF ITERATION 6: 0.000010919840 CP-SCF ITERATION 7: 0.000001967599 CP-SCF ITERATION 8: 0.000000305078 CP-SCF ITERATION 9: 0.000000081823 CP-SCF ITERATION 10: 0.000000020310 CP-SCF ITERATION 11: 0.000000009942 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.007157004493 CP-SCF ITERATION 2: 0.001442258640 CP-SCF ITERATION 3: 0.000274104269 CP-SCF ITERATION 4: 0.000050475656 CP-SCF ITERATION 5: 0.000019137498 CP-SCF ITERATION 6: 0.000001963487 CP-SCF ITERATION 7: 0.000000513149 CP-SCF ITERATION 8: 0.000000076767 CP-SCF ITERATION 9: 0.000000017162 CP-SCF ITERATION 10: 0.000000009938 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.014791644554 CP-SCF ITERATION 2: 0.001452556771 CP-SCF ITERATION 3: 0.000371909868 CP-SCF ITERATION 4: 0.000104470016 CP-SCF ITERATION 5: 0.000025706171 CP-SCF ITERATION 6: 0.000004361395 CP-SCF ITERATION 7: 0.000001080561 CP-SCF ITERATION 8: 0.000000171687 CP-SCF ITERATION 9: 0.000000032498 CP-SCF ITERATION 10: 0.000000009532 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.006102979794 CP-SCF ITERATION 2: 0.001173904640 CP-SCF ITERATION 3: 0.000179197564 CP-SCF ITERATION 4: 0.000034715013 CP-SCF ITERATION 5: 0.000014725388 CP-SCF ITERATION 6: 0.000002470677 CP-SCF ITERATION 7: 0.000000525691 CP-SCF ITERATION 8: 0.000000069227 CP-SCF ITERATION 9: 0.000000018396 CP-SCF ITERATION 10: 0.000000009997 ... done ( 5225.1 sec) Forming perturbed density Hessian contributions ... done ( 8.7 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 ( 7.9 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.7 sec) 2nd integral derivative contribs (RI) ... done ( 625.2 sec) Exchange-correlation Hessian ... done ( 97.1 sec) Dipol derivatives ... done ( 25.9 sec) Total SCF Hessian time: 0 days 2 hours 9 min 59 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2895.9 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -16.92 cm**-1 ***imaginary mode*** 7: 0.88 cm**-1 8: 11.70 cm**-1 9: 19.17 cm**-1 10: 29.41 cm**-1 11: 35.11 cm**-1 12: 42.51 cm**-1 13: 47.86 cm**-1 14: 62.84 cm**-1 15: 69.68 cm**-1 16: 73.68 cm**-1 17: 99.25 cm**-1 18: 108.88 cm**-1 19: 113.95 cm**-1 20: 122.03 cm**-1 21: 127.24 cm**-1 22: 134.18 cm**-1 23: 157.70 cm**-1 24: 164.64 cm**-1 25: 173.44 cm**-1 26: 186.69 cm**-1 27: 214.38 cm**-1 28: 216.45 cm**-1 29: 225.02 cm**-1 30: 228.84 cm**-1 31: 229.29 cm**-1 32: 230.74 cm**-1 33: 250.14 cm**-1 34: 272.02 cm**-1 35: 274.00 cm**-1 36: 281.18 cm**-1 37: 282.12 cm**-1 38: 282.71 cm**-1 39: 288.97 cm**-1 40: 290.64 cm**-1 41: 294.95 cm**-1 42: 295.78 cm**-1 43: 304.55 cm**-1 44: 314.13 cm**-1 45: 321.01 cm**-1 46: 325.37 cm**-1 47: 328.83 cm**-1 48: 331.26 cm**-1 49: 335.04 cm**-1 50: 347.40 cm**-1 51: 348.63 cm**-1 52: 352.60 cm**-1 53: 354.47 cm**-1 54: 362.21 cm**-1 55: 368.41 cm**-1 56: 390.79 cm**-1 57: 406.43 cm**-1 58: 420.37 cm**-1 59: 423.80 cm**-1 60: 427.69 cm**-1 61: 437.72 cm**-1 62: 441.80 cm**-1 63: 458.52 cm**-1 64: 464.15 cm**-1 65: 467.77 cm**-1 66: 485.54 cm**-1 67: 513.59 cm**-1 68: 518.97 cm**-1 69: 525.90 cm**-1 70: 534.42 cm**-1 71: 557.58 cm**-1 72: 578.03 cm**-1 73: 604.35 cm**-1 74: 697.91 cm**-1 75: 700.89 cm**-1 76: 744.94 cm**-1 77: 747.66 cm**-1 78: 774.15 cm**-1 79: 775.75 cm**-1 80: 777.85 cm**-1 81: 778.71 cm**-1 82: 781.98 cm**-1 83: 784.80 cm**-1 84: 793.37 cm**-1 85: 804.82 cm**-1 86: 819.37 cm**-1 87: 870.18 cm**-1 88: 881.30 cm**-1 89: 916.55 cm**-1 90: 923.94 cm**-1 91: 925.65 cm**-1 92: 926.59 cm**-1 93: 931.74 cm**-1 94: 932.14 cm**-1 95: 933.73 cm**-1 96: 942.10 cm**-1 97: 945.41 cm**-1 98: 945.87 cm**-1 99: 946.07 cm**-1 100: 950.80 cm**-1 101: 959.30 cm**-1 102: 968.99 cm**-1 103: 982.10 cm**-1 104: 1033.78 cm**-1 105: 1034.44 cm**-1 106: 1034.76 cm**-1 107: 1035.10 cm**-1 108: 1039.48 cm**-1 109: 1046.99 cm**-1 110: 1049.35 cm**-1 111: 1051.83 cm**-1 112: 1061.72 cm**-1 113: 1082.39 cm**-1 114: 1088.69 cm**-1 115: 1101.04 cm**-1 116: 1112.56 cm**-1 117: 1136.84 cm**-1 118: 1152.89 cm**-1 119: 1159.70 cm**-1 120: 1167.18 cm**-1 121: 1179.98 cm**-1 122: 1217.91 cm**-1 123: 1234.46 cm**-1 124: 1241.43 cm**-1 125: 1241.52 cm**-1 126: 1242.56 cm**-1 127: 1246.53 cm**-1 128: 1247.41 cm**-1 129: 1250.35 cm**-1 130: 1253.49 cm**-1 131: 1256.38 cm**-1 132: 1279.15 cm**-1 133: 1279.78 cm**-1 134: 1283.49 cm**-1 135: 1290.28 cm**-1 136: 1311.84 cm**-1 137: 1328.52 cm**-1 138: 1336.42 cm**-1 139: 1346.17 cm**-1 140: 1349.08 cm**-1 141: 1350.47 cm**-1 142: 1352.28 cm**-1 143: 1353.39 cm**-1 144: 1356.04 cm**-1 145: 1358.47 cm**-1 146: 1359.77 cm**-1 147: 1362.31 cm**-1 148: 1378.02 cm**-1 149: 1383.97 cm**-1 150: 1384.47 cm**-1 151: 1385.06 cm**-1 152: 1387.12 cm**-1 153: 1396.93 cm**-1 154: 1414.25 cm**-1 155: 1424.39 cm**-1 156: 1425.08 cm**-1 157: 1425.73 cm**-1 158: 1441.98 cm**-1 159: 1443.04 cm**-1 160: 1443.14 cm**-1 161: 1443.32 cm**-1 162: 1443.84 cm**-1 163: 1444.29 cm**-1 164: 1444.83 cm**-1 165: 1445.58 cm**-1 166: 1447.84 cm**-1 167: 1449.48 cm**-1 168: 1451.39 cm**-1 169: 1454.45 cm**-1 170: 1456.37 cm**-1 171: 1458.41 cm**-1 172: 1459.37 cm**-1 173: 1459.83 cm**-1 174: 1461.21 cm**-1 175: 1471.31 cm**-1 176: 1477.84 cm**-1 177: 1478.07 cm**-1 178: 1480.00 cm**-1 179: 1540.17 cm**-1 180: 1578.41 cm**-1 181: 1590.95 cm**-1 182: 1669.59 cm**-1 183: 1677.52 cm**-1 184: 1687.82 cm**-1 185: 2973.23 cm**-1 186: 2977.37 cm**-1 187: 2982.58 cm**-1 188: 3014.16 cm**-1 189: 3015.19 cm**-1 190: 3015.58 cm**-1 191: 3016.57 cm**-1 192: 3017.55 cm**-1 193: 3018.20 cm**-1 194: 3019.12 cm**-1 195: 3023.59 cm**-1 196: 3023.67 cm**-1 197: 3024.65 cm**-1 198: 3025.79 cm**-1 199: 3026.04 cm**-1 200: 3038.95 cm**-1 201: 3044.81 cm**-1 202: 3089.17 cm**-1 203: 3091.93 cm**-1 204: 3105.47 cm**-1 205: 3105.81 cm**-1 206: 3107.63 cm**-1 207: 3109.03 cm**-1 208: 3109.13 cm**-1 209: 3110.40 cm**-1 210: 3110.76 cm**-1 211: 3111.64 cm**-1 212: 3111.90 cm**-1 213: 3114.22 cm**-1 214: 3122.40 cm**-1 215: 3124.60 cm**-1 216: 3125.10 cm**-1 217: 3125.72 cm**-1 218: 3134.75 cm**-1 219: 3139.34 cm**-1 220: 3142.43 cm**-1 221: 3144.55 cm**-1 222: 3144.66 cm**-1 223: 3148.59 cm**-1 224: 3302.67 cm**-1 225: 3431.22 cm**-1 226: 3564.74 cm**-1 227: 3822.78 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 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-0.000335 0.000049 0.000011 194 0.000048 -0.109998 0.000018 0.000010 0.000020 0.000001 195 -0.000120 0.172397 -0.001311 -0.003056 -0.000017 0.000145 196 0.000084 -0.117551 0.001171 0.003161 0.000019 -0.000155 197 -0.000148 0.206138 -0.001171 -0.001832 -0.000025 0.000115 198 0.000362 -0.521674 0.000220 0.000686 0.000014 -0.000062 199 0.000211 -0.289080 -0.000206 -0.000739 -0.000002 0.000072 200 -0.000477 0.675552 0.000010 -0.000311 0.000010 -0.000030 201 -0.000159 -0.042042 0.000042 0.000270 0.000004 -0.000038 202 -0.000104 -0.029190 -0.000002 0.000266 0.000003 -0.000008 203 0.000203 0.053799 0.000286 0.000746 0.000009 -0.000053 204 0.000089 0.024453 -0.001224 -0.002631 -0.000020 0.000108 205 -0.000053 -0.015624 0.000357 -0.000003 0.000018 0.000025 206 0.000102 0.027248 -0.001305 -0.002665 -0.000019 0.000128 207 -0.000053 -0.007959 0.000092 0.000777 -0.000024 -0.000041 208 0.000070 0.011519 0.000065 -0.000183 0.000029 0.000100 209 0.000037 0.006486 0.000094 0.000232 0.000013 0.000092 210 -0.001430 0.001622 -0.000336 -0.001203 -0.000012 -0.000007 211 -0.001595 0.002475 -0.000693 -0.000809 0.000074 0.000062 212 -0.000819 0.001667 -0.000048 0.000747 -0.000046 -0.000001 213 0.000315 -0.005520 -0.000532 -0.000855 -0.000052 0.000054 214 -0.000389 0.007448 0.000853 -0.001023 0.000214 -0.000214 215 -0.000202 0.003984 0.000832 0.000205 0.000187 -0.000188 216 -0.000664 -0.001693 -0.001369 -0.001982 -0.000022 0.000103 217 0.000500 0.000865 0.001099 0.002174 0.000061 -0.000107 218 -0.000835 -0.000819 -0.001849 -0.003849 0.000018 0.000135 219 0.000127 -0.001437 -0.077907 -0.946032 0.019321 -0.011564 220 -0.000025 0.000577 0.005411 0.122457 -0.003345 0.003651 221 -0.000082 0.000117 0.026021 0.277501 -0.005517 0.002608 222 0.000676 -0.000016 0.002536 -0.004152 -0.287217 0.000225 223 0.000549 -0.000031 0.012419 -0.019550 -0.881442 0.000915 224 -0.000181 -0.000047 0.005619 -0.008277 -0.366700 0.000375 225 0.000020 -0.000466 -0.846239 0.070574 -0.012587 0.010967 226 0.000001 0.000236 0.451743 -0.037500 0.008994 -0.004476 227 -0.000087 -0.000185 -0.257961 0.017713 -0.003134 0.002015 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 11.70 0.843094 ( 0.842058 0.076989 0.357917) 9: 19.17 1.356584 ( -0.474230 1.061936 0.063103) 10: 29.41 1.012905 ( -0.764829 -0.572428 -0.316651) 11: 35.11 2.079002 ( -1.318632 -0.119814 0.570839) 12: 42.51 11.726986 ( 2.123742 -2.568842 0.785972) 13: 47.86 9.758968 ( -1.885655 -2.476372 -0.266180) 14: 62.84 4.871934 ( -0.367982 1.630818 1.441165) 15: 69.68 2.425740 ( -0.459765 -1.487457 0.042761) 16: 73.68 0.475034 ( -0.029485 0.608437 0.322442) 17: 99.25 3.475580 ( 1.843848 0.175300 -0.212308) 18: 108.88 1.658228 ( 0.933661 -0.747705 0.476909) 19: 113.95 2.144749 ( -0.223216 -0.579570 -1.326282) 20: 122.03 16.864163 ( 3.559063 -1.956124 -0.608946) 21: 127.24 1.741462 ( -0.765502 0.608978 0.885785) 22: 134.18 7.017671 ( 0.352618 -2.619652 -0.175371) 23: 157.70 1.864608 ( -0.575463 -0.406609 -1.169667) 24: 164.64 1.774739 ( -0.828915 1.042276 0.036039) 25: 173.44 5.688177 ( 0.185268 -1.204510 2.050124) 26: 186.69 3.859134 ( 0.144338 -1.366392 -1.404021) 27: 214.38 5.631389 ( 0.043919 -0.160889 -2.367187) 28: 216.45 0.796411 ( 0.261752 0.716858 0.462614) 29: 225.02 8.728709 ( 0.745129 1.005247 -2.676373) 30: 228.84 1.479512 ( 0.575049 -1.006326 0.368971) 31: 229.29 0.877406 ( 0.666099 0.618025 0.227517) 32: 230.74 0.691848 ( -0.177560 0.533375 -0.613051) 33: 250.14 17.000583 ( -2.024184 3.570491 -0.393517) 34: 272.02 18.077491 ( 3.450542 -1.475193 -1.998763) 35: 274.00 9.588761 ( 2.093683 -1.547661 1.676305) 36: 281.18 1.113885 ( -1.049446 -0.020500 0.110124) 37: 282.12 0.407102 ( -0.552392 -0.319194 -0.008988) 38: 282.71 3.924913 ( -0.165858 -1.974095 0.018747) 39: 288.97 0.475055 ( -0.069541 -0.526966 0.438778) 40: 290.64 1.545581 ( -0.618647 -0.405720 0.999124) 41: 294.95 5.182500 ( -0.978468 -1.979455 0.553949) 42: 295.78 34.172388 ( 2.707445 4.849758 -1.822630) 43: 304.55 16.840201 ( -3.255252 -2.453946 -0.470836) 44: 314.13 1.854844 ( 0.522746 0.642900 -1.080861) 45: 321.01 60.341030 ( 7.200808 -2.913127 -0.055592) 46: 325.37 12.671512 ( 2.540288 -1.777477 1.749007) 47: 328.83 17.917714 ( 0.568399 -4.083182 -0.960344) 48: 331.26 40.315771 ( -1.239926 -5.779772 -2.317885) 49: 335.04 39.349244 ( -1.570912 6.013914 -0.845173) 50: 347.40 14.439235 ( 3.261294 -1.902136 0.430206) 51: 348.63 3.309386 ( -0.563258 1.681749 0.404780) 52: 352.60 144.064011 (-11.010299 4.439693 1.768178) 53: 354.47 29.932610 ( 3.604062 -3.961435 -1.118204) 54: 362.21 77.614122 ( -5.288483 4.211976 -5.648480) 55: 368.41 37.562573 ( -3.450687 -4.998412 0.819275) 56: 390.79 128.590658 (-10.013301 5.140887 1.376862) 57: 406.43 47.151094 ( 4.659449 -4.424417 -2.421809) 58: 420.37 5.841548 ( 1.289442 2.035559 0.188108) 59: 423.80 8.585866 ( -2.626535 1.282477 -0.205984) 60: 427.69 10.318510 ( -2.342124 1.417715 1.680193) 61: 437.72 2.668337 ( -1.256574 -0.390802 -0.967797) 62: 441.80 5.329364 ( -0.971616 1.338629 1.610403) 63: 458.52 38.753621 ( -5.690788 2.508078 -0.279463) 64: 464.15 6.633308 ( 0.656287 2.395447 -0.681491) 65: 467.77 4.279128 ( -0.736716 -1.925793 -0.166429) 66: 485.54 85.400751 ( 7.816451 -4.900180 -0.540444) 67: 513.59 3.585064 ( 1.435512 -0.907771 -0.836851) 68: 518.97 11.318945 ( 0.681936 -1.246247 -3.049717) 69: 525.90 94.292007 ( -3.121177 0.596850 -9.175731) 70: 534.42 20.000449 ( 0.454227 -1.037586 -4.326378) 71: 557.58 2.620667 ( -0.567667 -0.644272 -1.372347) 72: 578.03 54.248692 ( -1.473742 -0.131445 7.215227) 73: 604.35 18.809958 ( 1.522765 -0.042302 -4.060709) 74: 697.91 195.558775 ( -5.836521 -12.581918 -1.785816) 75: 700.89 152.491953 ( 2.776189 -0.330998 -12.028099) 76: 744.94 50.812792 ( 1.933636 -5.765260 -3.719626) 77: 747.66 30.036787 ( 2.285146 4.855621 -1.112581) 78: 774.15 12.789381 ( -1.192539 -2.266001 -2.496491) 79: 775.75 20.173503 ( 3.391277 2.659113 1.265647) 80: 777.85 23.324661 ( 2.778729 -3.608510 1.606856) 81: 778.71 26.051581 ( 2.654232 2.356770 -3.667734) 82: 781.98 18.074848 ( -0.212228 4.244082 0.132577) 83: 784.80 12.167130 ( -3.422410 -0.483195 0.469854) 84: 793.37 27.327361 ( 3.590627 -3.470542 -1.545992) 85: 804.82 39.248068 ( 5.963504 1.530146 1.159026) 86: 819.37 20.600106 ( 4.186730 -1.136837 -1.333792) 87: 870.18 13.482576 ( 3.105288 1.191716 1.555500) 88: 881.30 26.166711 ( -3.515177 3.277379 1.751863) 89: 916.55 5.083763 ( -1.140714 -1.569561 -1.148483) 90: 923.94 1.140960 ( 0.804209 0.449226 -0.540745) 91: 925.65 0.436208 ( -0.016058 -0.462845 -0.470876) 92: 926.59 1.479533 ( 0.075714 -0.946889 0.759738) 93: 931.74 14.977758 ( -0.757789 1.362941 3.542020) 94: 932.14 8.710841 ( 1.420523 0.860411 -2.439805) 95: 933.73 8.933838 ( -0.758603 1.148030 -2.653373) 96: 942.10 13.243537 ( 1.236566 2.848438 -1.897589) 97: 945.41 0.882766 ( -0.912678 0.110255 -0.193979) 98: 945.87 1.723306 ( -0.004328 -1.268614 0.337499) 99: 946.07 0.277784 ( -0.027884 0.286159 0.441723) 100: 950.80 22.064059 ( 4.406578 -1.246918 -1.044666) 101: 959.30 5.695857 ( -0.014754 -0.351035 2.360596) 102: 968.99 4.492630 ( 0.496407 1.912379 -0.767475) 103: 982.10 5.683075 ( -1.961717 0.801953 1.091610) 104: 1033.78 31.812752 ( -3.537555 4.319931 -0.797904) 105: 1034.44 0.191351 ( 0.170097 0.024547 -0.402263) 106: 1034.76 25.406921 ( -3.609870 3.512006 -0.203900) 107: 1035.10 2.339401 ( -1.040244 1.109447 -0.162543) 108: 1039.48 20.387825 ( -2.837265 -3.037861 -1.763279) 109: 1046.99 74.303074 ( 7.048848 -3.263633 -3.737045) 110: 1049.35 9.668398 ( -1.233522 2.294306 -1.697935) 111: 1051.83 14.301589 ( 3.623254 -0.849855 0.671839) 112: 1061.72 49.110418 ( 6.166384 -0.682102 -3.258966) 113: 1082.39 49.313983 ( -4.270990 4.045096 3.835339) 114: 1088.69 43.907702 ( -3.791050 5.290351 -1.244117) 115: 1101.04 104.366462 (-10.193652 -0.536673 -0.409758) 116: 1112.56 28.528636 ( -3.459420 3.605252 -1.887645) 117: 1136.84 58.383292 ( 2.163738 2.716853 6.805897) 118: 1152.89 26.357126 ( 3.589257 -3.326584 -1.551836) 119: 1159.70 23.079198 ( -3.142722 -1.063210 3.474490) 120: 1167.18 99.343570 ( -1.686827 0.445131 9.813259) 121: 1179.98 32.738330 ( 2.803472 4.622505 -1.873852) 122: 1217.91 61.708895 ( 6.248194 0.006392 -4.761190) 123: 1234.46 135.947027 ( -2.440936 -7.767995 8.345485) 124: 1241.43 46.270051 ( -4.705099 -3.355687 3.587681) 125: 1241.52 7.888053 ( 2.048127 0.890132 -1.703202) 126: 1242.56 54.496324 ( 4.477554 1.698915 5.617964) 127: 1246.53 124.858579 ( -3.716754 3.328555 9.998252) 128: 1247.41 122.525225 ( 6.484314 -7.445445 5.004423) 129: 1250.35 54.586953 ( 2.957170 0.291528 -6.764400) 130: 1253.49 14.619403 ( -0.607332 -2.037993 -3.177599) 131: 1256.38 8.680834 ( 0.490936 -2.696799 -1.080319) 132: 1279.15 108.779141 ( -7.977704 6.259059 -2.441220) 133: 1279.78 133.500376 ( -1.410079 5.800743 9.892595) 134: 1283.49 275.199915 ( 7.946492 7.926374 -12.215800) 135: 1290.28 16.110002 ( -1.664660 -0.303616 -3.639605) 136: 1311.84 5.836351 ( -0.732932 2.222823 -0.598514) 137: 1328.52 514.274026 (-18.111130 13.647746 0.005571) 138: 1336.42 298.213218 ( -6.947298 0.412803 -15.804362) 139: 1346.17 164.719326 ( 8.469628 -5.768929 -7.726849) 140: 1349.08 124.256135 ( -4.446765 -1.056120 10.166958) 141: 1350.47 112.875111 ( 2.695272 -2.370634 9.999536) 142: 1352.28 26.739633 ( 0.952391 4.368633 2.597621) 143: 1353.39 49.997941 ( -0.771735 6.993227 0.705088) 144: 1356.04 46.197706 ( 2.484375 5.430681 3.245502) 145: 1358.47 44.810468 ( -4.288862 4.302491 2.811531) 146: 1359.77 119.604424 ( 10.295824 -3.648517 -0.537355) 147: 1362.31 75.109124 ( -7.414606 -2.484380 -3.736389) 148: 1378.02 156.476741 ( 2.765410 8.716199 -8.535638) 149: 1383.97 26.331279 ( -3.427186 -1.892304 3.317358) 150: 1384.47 27.561038 ( 2.398010 -1.838358 -4.293137) 151: 1385.06 59.736220 ( 1.103823 3.425806 -6.839711) 152: 1387.12 322.282480 ( 12.003361 7.684823 -10.915369) 153: 1396.93 90.059852 ( 3.185320 7.244946 -5.236825) 154: 1414.25 11.073176 ( 0.501330 0.729392 -3.207777) 155: 1424.39 0.446468 ( 0.450763 0.293847 -0.396150) 156: 1425.08 0.625509 ( -0.446247 0.179599 0.627787) 157: 1425.73 0.794424 ( -0.189088 0.362203 -0.792135) 158: 1441.98 0.706608 ( -0.060329 -0.719786 0.429973) 159: 1443.04 39.372829 ( 1.852219 -1.837565 -5.706616) 160: 1443.14 6.214958 ( -1.321587 1.360519 1.617824) 161: 1443.32 10.281977 ( 2.397630 -0.104050 -2.126622) 162: 1443.84 9.596621 ( -2.006514 1.375261 -1.918119) 163: 1444.29 7.919453 ( -0.829251 -1.023735 -2.486717) 164: 1444.83 58.802587 ( 3.914462 1.765435 -6.353174) 165: 1445.58 35.939881 ( 1.010471 0.576140 5.881062) 166: 1447.84 11.804592 ( 2.158387 0.258042 2.660709) 167: 1449.48 3.923777 ( -1.766188 -0.893166 -0.081304) 168: 1451.39 2.438606 ( -0.760503 1.194609 -0.658142) 169: 1454.45 6.898266 ( 2.157605 1.112910 -1.002216) 170: 1456.37 10.343224 ( -2.339818 -1.360378 -1.737195) 171: 1458.41 5.513426 ( -0.536278 -0.726536 -2.167482) 172: 1459.37 8.748119 ( -1.274079 -1.265252 2.350315) 173: 1459.83 10.175522 ( -1.061317 1.795200 -2.413791) 174: 1461.21 26.172951 ( 1.857144 -4.578636 1.326671) 175: 1471.31 2.346284 ( -1.073657 -0.991374 0.459044) 176: 1477.84 21.820126 ( -3.357955 2.061197 2.509129) 177: 1478.07 24.736546 ( 3.506786 -1.750021 3.062095) 178: 1480.00 33.701759 ( -2.741985 -4.049147 3.128528) 179: 1540.17 514.920888 ( 13.482170 5.599545 -17.372308) 180: 1578.41 582.771094 (-15.595912 16.949914 -7.227658) 181: 1590.95 1217.297952 ( 4.919813 -5.539585 -34.094081) 182: 1669.59 920.966913 ( 7.532435 29.105099 -4.137939) 183: 1677.52 1320.995000 ( 36.020978 -4.843625 0.153112) 184: 1687.82 110.431205 ( 3.454037 -9.190599 -3.746161) 185: 2973.23 100.967879 ( 5.021862 6.664469 5.597645) 186: 2977.37 68.175736 ( 7.631792 -2.161445 -2.293392) 187: 2982.58 159.442173 ( 8.751629 -3.770608 -8.284544) 188: 3014.16 38.156260 ( -2.395552 -1.202731 5.565162) 189: 3015.19 47.583315 ( -6.053622 -0.907088 -3.180277) 190: 3015.58 32.491627 ( 1.484920 -5.502931 0.066273) 191: 3016.57 27.136857 ( -4.370261 1.551661 -2.372768) 192: 3017.55 47.477387 ( 3.263240 5.999805 0.911590) 193: 3018.20 21.167829 ( 2.533420 -2.074904 -3.231778) 194: 3019.12 18.435297 ( 1.785171 3.891100 -0.328330) 195: 3023.59 15.603766 ( -3.415281 -0.723247 1.848388) 196: 3023.67 82.286051 ( 2.832249 -0.631608 8.594503) 197: 3024.65 39.057539 ( 0.759480 -4.868365 3.844444) 198: 3025.79 83.544541 ( -4.754381 -2.732636 7.312530) 199: 3026.04 61.612447 ( -2.600814 -7.286470 1.324975) 200: 3038.95 23.527037 ( -2.364131 -0.970627 4.122597) 201: 3044.81 104.239531 ( 0.658719 3.697330 9.493965) 202: 3089.17 28.204985 ( -3.147599 2.546056 -3.437325) 203: 3091.93 23.412590 ( 0.902312 -2.495820 -4.045900) 204: 3105.47 20.631955 ( -4.323976 1.177265 -0.741103) 205: 3105.81 13.926347 ( -0.997479 -3.595775 0.042241) 206: 3107.63 3.284101 ( -0.858335 1.179793 1.074919) 207: 3109.03 48.501229 ( 0.366181 6.629450 2.101794) 208: 3109.13 47.777573 ( -1.115035 -5.728510 3.703842) 209: 3110.40 52.692537 ( 5.324713 3.362600 -3.610109) 210: 3110.76 16.600122 ( -2.875725 2.758662 -0.848593) 211: 3111.64 61.793966 ( 7.251572 -2.666757 1.448131) 212: 3111.90 47.651490 ( -0.350023 5.531141 4.115271) 213: 3114.22 34.077080 ( -3.952477 -4.151257 -1.105472) 214: 3122.40 57.540162 ( -4.587512 4.933519 3.486444) 215: 3124.60 44.757740 ( 5.485515 -1.416792 3.558028) 216: 3125.10 26.515109 ( 5.014328 1.169707 0.058420) 217: 3125.72 41.607141 ( 1.458761 4.313029 -4.569128) 218: 3134.75 11.196958 ( 1.129393 0.813486 -3.042971) 219: 3139.34 5.041794 ( 0.218622 -0.969835 -2.013310) 220: 3142.43 0.532986 ( 0.397840 0.581989 0.189733) 221: 3144.55 14.395217 ( 1.626548 0.163067 3.423882) 222: 3144.66 13.245869 ( 1.244212 -1.380362 -3.129282) 223: 3148.59 8.728269 ( 1.262704 1.617566 -2.125401) 224: 3302.67 808.195372 (-24.376650 14.257317 3.271576) 225: 3431.22 293.011350 (-16.499117 4.558420 -0.106317) 226: 3564.74 68.704872 ( -2.350343 -7.541735 -2.510576) 227: 3822.78 88.951767 ( -4.460765 -4.783308 -6.795094) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 220 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 512.56 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. 11.70 E(vib) ... 0.58 freq. 19.17 E(vib) ... 0.57 freq. 29.41 E(vib) ... 0.55 freq. 35.11 E(vib) ... 0.54 freq. 42.51 E(vib) ... 0.53 freq. 47.86 E(vib) ... 0.53 freq. 62.84 E(vib) ... 0.51 freq. 69.68 E(vib) ... 0.50 freq. 73.68 E(vib) ... 0.49 freq. 99.25 E(vib) ... 0.46 freq. 108.88 E(vib) ... 0.45 freq. 113.95 E(vib) ... 0.44 freq. 122.03 E(vib) ... 0.44 freq. 127.24 E(vib) ... 0.43 freq. 134.18 E(vib) ... 0.42 freq. 157.70 E(vib) ... 0.40 freq. 164.64 E(vib) ... 0.39 freq. 173.44 E(vib) ... 0.38 freq. 186.69 E(vib) ... 0.37 freq. 214.38 E(vib) ... 0.34 freq. 216.45 E(vib) ... 0.34 freq. 225.02 E(vib) ... 0.33 freq. 228.84 E(vib) ... 0.32 freq. 229.29 E(vib) ... 0.32 freq. 230.74 E(vib) ... 0.32 freq. 250.14 E(vib) ... 0.31 freq. 272.02 E(vib) ... 0.29 freq. 274.00 E(vib) ... 0.28 freq. 281.18 E(vib) ... 0.28 freq. 282.12 E(vib) ... 0.28 freq. 282.71 E(vib) ... 0.28 freq. 288.97 E(vib) ... 0.27 freq. 290.64 E(vib) ... 0.27 freq. 294.95 E(vib) ... 0.27 freq. 295.78 E(vib) ... 0.27 freq. 304.55 E(vib) ... 0.26 freq. 314.13 E(vib) ... 0.25 freq. 321.01 E(vib) ... 0.25 freq. 325.37 E(vib) ... 0.24 freq. 328.83 E(vib) ... 0.24 freq. 331.26 E(vib) ... 0.24 freq. 335.04 E(vib) ... 0.24 freq. 347.40 E(vib) ... 0.23 freq. 348.63 E(vib) ... 0.23 freq. 352.60 E(vib) ... 0.22 freq. 354.47 E(vib) ... 0.22 freq. 362.21 E(vib) ... 0.22 freq. 368.41 E(vib) ... 0.21 freq. 390.79 E(vib) ... 0.20 freq. 406.43 E(vib) ... 0.19 freq. 420.37 E(vib) ... 0.18 freq. 423.80 E(vib) ... 0.18 freq. 427.69 E(vib) ... 0.18 freq. 437.72 E(vib) ... 0.17 freq. 441.80 E(vib) ... 0.17 freq. 458.52 E(vib) ... 0.16 freq. 464.15 E(vib) ... 0.16 freq. 467.77 E(vib) ... 0.16 freq. 485.54 E(vib) ... 0.15 freq. 513.59 E(vib) ... 0.13 freq. 518.97 E(vib) ... 0.13 freq. 525.90 E(vib) ... 0.13 freq. 534.42 E(vib) ... 0.13 freq. 557.58 E(vib) ... 0.12 freq. 578.03 E(vib) ... 0.11 freq. 604.35 E(vib) ... 0.10 freq. 697.91 E(vib) ... 0.07 freq. 700.89 E(vib) ... 0.07 freq. 744.94 E(vib) ... 0.06 freq. 747.66 E(vib) ... 0.06 freq. 774.15 E(vib) ... 0.05 freq. 775.75 E(vib) ... 0.05 freq. 777.85 E(vib) ... 0.05 freq. 778.71 E(vib) ... 0.05 freq. 781.98 E(vib) ... 0.05 freq. 784.80 E(vib) ... 0.05 freq. 793.37 E(vib) ... 0.05 freq. 804.82 E(vib) ... 0.05 freq. 819.37 E(vib) ... 0.05 freq. 870.18 E(vib) ... 0.04 freq. 881.30 E(vib) ... 0.04 freq. 916.55 E(vib) ... 0.03 freq. 923.94 E(vib) ... 0.03 freq. 925.65 E(vib) ... 0.03 freq. 926.59 E(vib) ... 0.03 freq. 931.74 E(vib) ... 0.03 freq. 932.14 E(vib) ... 0.03 freq. 933.73 E(vib) ... 0.03 freq. 942.10 E(vib) ... 0.03 freq. 945.41 E(vib) ... 0.03 freq. 945.87 E(vib) ... 0.03 freq. 946.07 E(vib) ... 0.03 freq. 950.80 E(vib) ... 0.03 freq. 959.30 E(vib) ... 0.03 freq. 968.99 E(vib) ... 0.03 freq. 982.10 E(vib) ... 0.02 freq. 1033.78 E(vib) ... 0.02 freq. 1034.44 E(vib) ... 0.02 freq. 1034.76 E(vib) ... 0.02 freq. 1035.10 E(vib) ... 0.02 freq. 1039.48 E(vib) ... 0.02 freq. 1046.99 E(vib) ... 0.02 freq. 1049.35 E(vib) ... 0.02 freq. 1051.83 E(vib) ... 0.02 freq. 1061.72 E(vib) ... 0.02 freq. 1082.39 E(vib) ... 0.02 freq. 1088.69 E(vib) ... 0.02 freq. 1101.04 E(vib) ... 0.02 freq. 1112.56 E(vib) ... 0.01 freq. 1136.84 E(vib) ... 0.01 freq. 1152.89 E(vib) ... 0.01 freq. 1159.70 E(vib) ... 0.01 freq. 1167.18 E(vib) ... 0.01 freq. 1179.98 E(vib) ... 0.01 freq. 1217.91 E(vib) ... 0.01 freq. 1234.46 E(vib) ... 0.01 freq. 1241.43 E(vib) ... 0.01 freq. 1241.52 E(vib) ... 0.01 freq. 1242.56 E(vib) ... 0.01 freq. 1246.53 E(vib) ... 0.01 freq. 1247.41 E(vib) ... 0.01 freq. 1250.35 E(vib) ... 0.01 freq. 1253.49 E(vib) ... 0.01 freq. 1256.38 E(vib) ... 0.01 freq. 1279.15 E(vib) ... 0.01 freq. 1279.78 E(vib) ... 0.01 freq. 1283.49 E(vib) ... 0.01 freq. 1290.28 E(vib) ... 0.01 freq. 1311.84 E(vib) ... 0.01 freq. 1328.52 E(vib) ... 0.01 freq. 1336.42 E(vib) ... 0.01 freq. 1346.17 E(vib) ... 0.01 freq. 1349.08 E(vib) ... 0.01 freq. 1350.47 E(vib) ... 0.01 freq. 1352.28 E(vib) ... 0.01 freq. 1353.39 E(vib) ... 0.01 freq. 1356.04 E(vib) ... 0.01 freq. 1358.47 E(vib) ... 0.01 freq. 1359.77 E(vib) ... 0.01 freq. 1362.31 E(vib) ... 0.01 freq. 1378.02 E(vib) ... 0.01 freq. 1383.97 E(vib) ... 0.00 freq. 1384.47 E(vib) ... 0.00 freq. 1385.06 E(vib) ... 0.00 freq. 1387.12 E(vib) ... 0.00 freq. 1396.93 E(vib) ... 0.00 freq. 1414.25 E(vib) ... 0.00 freq. 1424.39 E(vib) ... 0.00 freq. 1425.08 E(vib) ... 0.00 freq. 1425.73 E(vib) ... 0.00 freq. 1441.98 E(vib) ... 0.00 freq. 1443.04 E(vib) ... 0.00 freq. 1443.14 E(vib) ... 0.00 freq. 1443.32 E(vib) ... 0.00 freq. 1443.84 E(vib) ... 0.00 freq. 1444.29 E(vib) ... 0.00 freq. 1444.83 E(vib) ... 0.00 freq. 1445.58 E(vib) ... 0.00 freq. 1447.84 E(vib) ... 0.00 freq. 1449.48 E(vib) ... 0.00 freq. 1451.39 E(vib) ... 0.00 freq. 1454.45 E(vib) ... 0.00 freq. 1456.37 E(vib) ... 0.00 freq. 1458.41 E(vib) ... 0.00 freq. 1459.37 E(vib) ... 0.00 freq. 1459.83 E(vib) ... 0.00 freq. 1461.21 E(vib) ... 0.00 freq. 1471.31 E(vib) ... 0.00 freq. 1477.84 E(vib) ... 0.00 freq. 1478.07 E(vib) ... 0.00 freq. 1480.00 E(vib) ... 0.00 freq. 1540.17 E(vib) ... 0.00 freq. 1578.41 E(vib) ... 0.00 freq. 1590.95 E(vib) ... 0.00 freq. 1669.59 E(vib) ... 0.00 freq. 1677.52 E(vib) ... 0.00 freq. 1687.82 E(vib) ... 0.00 freq. 2973.23 E(vib) ... 0.00 freq. 2977.37 E(vib) ... 0.00 freq. 2982.58 E(vib) ... 0.00 freq. 3014.16 E(vib) ... 0.00 freq. 3015.19 E(vib) ... 0.00 freq. 3015.58 E(vib) ... 0.00 freq. 3016.57 E(vib) ... 0.00 freq. 3017.55 E(vib) ... 0.00 freq. 3018.20 E(vib) ... 0.00 freq. 3019.12 E(vib) ... 0.00 freq. 3023.59 E(vib) ... 0.00 freq. 3023.67 E(vib) ... 0.00 freq. 3024.65 E(vib) ... 0.00 freq. 3025.79 E(vib) ... 0.00 freq. 3026.04 E(vib) ... 0.00 freq. 3038.95 E(vib) ... 0.00 freq. 3044.81 E(vib) ... 0.00 freq. 3089.17 E(vib) ... 0.00 freq. 3091.93 E(vib) ... 0.00 freq. 3105.47 E(vib) ... 0.00 freq. 3105.81 E(vib) ... 0.00 freq. 3107.63 E(vib) ... 0.00 freq. 3109.03 E(vib) ... 0.00 freq. 3109.13 E(vib) ... 0.00 freq. 3110.40 E(vib) ... 0.00 freq. 3110.76 E(vib) ... 0.00 freq. 3111.64 E(vib) ... 0.00 freq. 3111.90 E(vib) ... 0.00 freq. 3114.22 E(vib) ... 0.00 freq. 3122.40 E(vib) ... 0.00 freq. 3124.60 E(vib) ... 0.00 freq. 3125.10 E(vib) ... 0.00 freq. 3125.72 E(vib) ... 0.00 freq. 3134.75 E(vib) ... 0.00 freq. 3139.34 E(vib) ... 0.00 freq. 3142.43 E(vib) ... 0.00 freq. 3144.55 E(vib) ... 0.00 freq. 3144.66 E(vib) ... 0.00 freq. 3148.59 E(vib) ... 0.00 freq. 3302.67 E(vib) ... 0.00 freq. 3431.22 E(vib) ... 0.00 freq. 3564.74 E(vib) ... 0.00 freq. 3822.78 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 ... -2657.53952934 Eh Zero point energy ... 0.65261347 Eh 409.52 kcal/mol Thermal vibrational correction ... 0.03408312 Eh 21.39 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 -2656.85000021 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03691566 Eh 23.16 kcal/mol Non-thermal (ZPE) correction 0.65261347 Eh 409.52 kcal/mol ----------------------------------------------------------------------- Total correction 0.68952913 Eh 432.69 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2656.85000021 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2656.84905601 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: 0.004505 0.003369 0.003074 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 ... 0.00151960 Eh 0.95 kcal/mol Vibrational entropy ... 0.06000399 Eh 37.65 kcal/mol Rotational entropy ... 0.01747984 Eh 10.97 kcal/mol Translational entropy ... 0.02118578 Eh 13.29 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.10018921 Eh 62.87 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2656.84905601 Eh Total entropy correction ... -0.10018921 Eh -62.87 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2656.94924521 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.59028413 Eh 370.41 kcal/mol Timings for individual modules: Sum of individual times ... 8071.142 sec (= 134.519 min) GTO integral calculation ... 2.482 sec (= 0.041 min) 0.0 % SCF iterations ... 268.016 sec (= 4.467 min) 3.3 % Analytical frequency calculation... 7800.644 sec (= 130.011 min) 96.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 14 minutes 38 seconds 559 msec