***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of molecular theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute for Chemical Energy Conversion # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 3.0.2 - RELEASE - With contributions from (in alphabetic order): Ute Becker : Parallelization Dmytro Bykov : SCF Hessian Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Dimitrios Liakos : Extrapolation schemes; parallel MDCI Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA and ECA modules, normal mode analysis, Resonance Raman, ABS, FL, XAS/XES, NRVS Christoph Reimann : Effective Core Potentials Michael Roemelt : Restricted open shell CIS Christoph Riplinger : Improved optimizer, TS searches, QM/MM, DLPNO-CCSD Barbara Sandhoefer : DKH picture change effects Igor Schapiro : Molecular dynamics Kantharuban Sivalingam : CASSCF convergence, NEVPT2 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, T. Risthaus : VdW corrections, initial TS optimization, DFT functionals, gCP Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, 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) Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model 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 Your calculation utilizes the basis: Ahlrichs-VDZ Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). Your calculation utilizes the basis: Ahlrichs SVPalls1+f Cite in your paper: Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-VDZ Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). Your calculation utilizes the basis: Ahlrichs SVPalls1+f Cite in your paper: Rb - Xe: A. Schaefer, C. Huber and R. Ahlrichs, J. Chem. Phys. 100, 5829 (1994). Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. Your calculation utilizes the basis: Ahlrichs-TZV Cite in your paper: H - Kr: A. Schaefer, H. Horn and R. Ahlrichs, J. Chem. Phys. 97, 2571 (1992). The def2-TZV basis will be loaded Cite in your paper: F. Weigend, R. Ahlrichs, Phys. Chem. Chem. Phys. 2005, 7, 3297. ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ Now building the actual basis set WARNING: Gradients needed for Numerical Frequencies ===> : Setting RunTyp to EnGrad WARNING: The environment variable RSH_COMMAND is not set! ===> : All Displacements for the Numerical Hessian calculation will be started on localhost INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = cooh2.inp | 1> # carbene co II hydroxide quartet vibrations | 2> ! UKS NumFREQ O3LYP def2-SVP SlowConv TightSCF KeepDens KDIIS SOSCF | 3> | 4> %pal | 5> nprocs 28 | 6> end | 7> | 8> %basis | 9> NewGTO 27 "def2-TZVPP" end | 10> NewGTO 7 "def2-TZVPP" end | 11> NewGTO 8 "def2-TZVPP" end | 12> end | 13> | 14> %freq | 15> restart true | 16> end | 17> | 18> %scf | 19> SOSCFStart 0.00033 | 20> end | 21> | 22> %MaxCore 4000 | 23> | 24> * xyz 0 4 | 25> C -1.90873501271533 1.31199183598978 -0.46034564749470 newGTO "def2-TZVPP" end | 26> N -3.18881940914206 1.64390289661005 -0.74134800020554 | 27> C -3.95121843541091 0.50765292954928 -0.89921608546445 | 28> C -3.11374782429278 -0.54554858240555 -0.72124694116782 | 29> N -1.85982982275796 -0.03958679073317 -0.48394346987431 | 30> B -0.55201630611588 -0.80852217293121 -0.06982140727820 | 31> N 0.65297397627434 -0.23147821932282 -0.89799148894840 | 32> C 1.00178046489856 1.07317069335626 -0.90650279778209 newGTO "def2-TZVPP" end | 33> N 2.08094121285909 1.17058346928224 -1.71172212788564 | 34> C 2.41163610098498 -0.07042009112015 -2.21359859856844 | 35> C 1.51246606581236 -0.94608380656972 -1.69931712602713 | 36> N -0.35266410622244 -0.41430671919688 1.43636623467741 | 37> C -0.11859585129001 0.86965221334674 1.79325308149747 newGTO "def2-TZVPP" end | 38> N -0.10588119222849 0.88491466351252 3.14466209853605 | 39> C -0.38150959310347 -0.37211587842277 3.63672089208898 | 40> C -0.54905062384378 -1.17984940375491 2.55917117217777 | 41> Co -0.20910762531427 2.16310217111887 0.24156988624301 | 42> O 0.01746435184439 3.98119766472996 0.59240922067573 | 43> C -3.68164438588257 3.03726480481154 -0.85913991504727 | 44> C -5.15416522165355 3.03463336813690 -1.24411206516280 | 45> C -3.50581698619423 3.73660351375106 0.48412848706885 | 46> C -2.87553744893594 3.74001672879331 -1.94611296552348 | 47> C 2.77339700547714 2.44377294582662 -2.02050692173452 | 48> C 4.00779010150961 2.16875915059154 -2.86742624471533 | 49> C 1.81215136453251 3.33684430148438 -2.79877109251525 | 50> C 3.18941882517095 3.10267914237549 -0.71038962084456 | 51> C 0.14517371083662 2.09506461385416 3.96445987443426 | 52> C 1.45262870284720 2.72769922273808 3.50156035623014 | 53> C -1.02058335631610 3.05979781322738 3.77799458951200 | 54> C 0.26008372116011 1.70924398602478 5.43254678759029 | 55> H -5.49287723289880 4.07443441672687 -1.34179712216304 | 56> H -5.32896467913880 2.53880347592022 -2.20950424659265 | 57> H -4.04189840790882 3.19617531644323 1.27755885713395 | 58> H -3.91188886641082 4.75651201377475 0.42970609325442 | 59> H -2.44336934954883 3.80568234089381 0.75423465834253 | 60> H -2.99705186729010 3.23288223850625 -2.91414190205478 | 61> H -1.80861489417819 3.74723068908168 -1.69052663441739 | 62> H -3.21365313334582 4.78014246461263 -2.05557224372850 | 63> H 3.75490743675766 1.71821797719660 -3.83737031616649 | 64> H 4.72278759064285 1.51517435880370 -2.34740980499615 | 65> H 4.51506345657019 3.12095986654564 -3.07119361059469 | 66> H 1.50354108678586 2.85605396312254 -3.73803859994193 | 67> H 2.29274566380216 4.29432004243012 -3.04328938338984 | 68> H 3.85436357302766 2.44005395705537 -0.13804380580418 | 69> H 3.72882215117742 4.03813846758368 -0.91670099846119 | 70> H 2.31133932649474 3.33796437903037 -0.09419684134831 | 71> H 1.66926275606483 3.62003004318848 4.10581901718847 | 72> H 2.28774788814285 2.02145385560640 3.61634198256671 | 73> H -0.87101160934131 3.95487149044879 4.39806562673163 | 74> H -1.09467874932575 3.37912069540693 2.73109674643272 | 75> H 1.07012220560205 0.98637811990915 5.60663213284738 | 76> H -0.67670992549956 1.29287258768733 5.82837163517497 | 77> H 0.48666788718923 2.61217065070767 6.01509920339820 | 78> H -5.78140793560906 2.55490743508995 -0.47937584250005 | 79> H -1.96790934973973 2.58917285831850 4.07978475649696 | 80> H 0.91046443679597 3.54553978883374 -2.20800297695920 | 81> C -0.59373286032037 -2.40125116159609 -0.35804329094959 | 82> C -1.23764064931957 -2.92333009090828 -1.49259225046131 | 83> C -1.16795730659613 -4.27242884531130 -1.83455581493654 | 84> C -0.43076596623163 -5.15573171009312 -1.05110198068414 | 85> C 0.25152225512944 -4.66468716789261 0.05799168557101 | 86> C 0.17456564047607 -3.31217462875986 0.38561025618585 | 87> H -1.79398169442949 -2.25730163945430 -2.15542305560509 | 88> H -1.68535028379097 -4.63336283448934 -2.72750259370502 | 89> H -0.37381623460009 -6.21545511845620 -1.31333560931675 | 90> H 0.85836382762326 -5.33676703347580 0.67071242896526 | 91> H 0.75820321771028 -2.96111830459625 1.23888344237974 | 92> H -5.00878616726922 0.52092373443879 -1.12757467862041 | 93> H -3.33480881187467 -1.60620278917081 -0.73801217624776 | 94> H 3.24295578454522 -0.24439052588237 -2.88471942424712 | 95> H 1.42803549992792 -2.01601049255554 -1.84903540132929 | 96> H -0.43773527068422 -0.60573541895111 4.69234187442877 | 97> H -0.80524766320208 -2.23168174364242 2.52530980069891 | 98> H 1.38689504294669 3.03462841362450 2.45023605036812 | 99> H 0.06809977835360 4.52657639959394 -0.19986580743622 |100> * |101> |102> ****END OF INPUT**** ================================================================================ ******************************* * Energy+Gradient Calculation * ******************************* --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- C -1.908735 1.311992 -0.460346 N -3.188819 1.643903 -0.741348 C -3.951218 0.507653 -0.899216 C -3.113748 -0.545549 -0.721247 N -1.859830 -0.039587 -0.483943 B -0.552016 -0.808522 -0.069821 N 0.652974 -0.231478 -0.897991 C 1.001780 1.073171 -0.906503 N 2.080941 1.170583 -1.711722 C 2.411636 -0.070420 -2.213599 C 1.512466 -0.946084 -1.699317 N -0.352664 -0.414307 1.436366 C -0.118596 0.869652 1.793253 N -0.105881 0.884915 3.144662 C -0.381510 -0.372116 3.636721 C -0.549051 -1.179849 2.559171 Co -0.209108 2.163102 0.241570 O 0.017464 3.981198 0.592409 C -3.681644 3.037265 -0.859140 C -5.154165 3.034633 -1.244112 C -3.505817 3.736604 0.484128 C -2.875537 3.740017 -1.946113 C 2.773397 2.443773 -2.020507 C 4.007790 2.168759 -2.867426 C 1.812151 3.336844 -2.798771 C 3.189419 3.102679 -0.710390 C 0.145174 2.095065 3.964460 C 1.452629 2.727699 3.501560 C -1.020583 3.059798 3.777995 C 0.260084 1.709244 5.432547 H -5.492877 4.074434 -1.341797 H -5.328965 2.538803 -2.209504 H -4.041898 3.196175 1.277559 H -3.911889 4.756512 0.429706 H -2.443369 3.805682 0.754235 H -2.997052 3.232882 -2.914142 H -1.808615 3.747231 -1.690527 H -3.213653 4.780142 -2.055572 H 3.754907 1.718218 -3.837370 H 4.722788 1.515174 -2.347410 H 4.515063 3.120960 -3.071194 H 1.503541 2.856054 -3.738039 H 2.292746 4.294320 -3.043289 H 3.854364 2.440054 -0.138044 H 3.728822 4.038138 -0.916701 H 2.311339 3.337964 -0.094197 H 1.669263 3.620030 4.105819 H 2.287748 2.021454 3.616342 H -0.871012 3.954871 4.398066 H -1.094679 3.379121 2.731097 H 1.070122 0.986378 5.606632 H -0.676710 1.292873 5.828372 H 0.486668 2.612171 6.015099 H -5.781408 2.554907 -0.479376 H -1.967909 2.589173 4.079785 H 0.910464 3.545540 -2.208003 C -0.593733 -2.401251 -0.358043 C -1.237641 -2.923330 -1.492592 C -1.167957 -4.272429 -1.834556 C -0.430766 -5.155732 -1.051102 C 0.251522 -4.664687 0.057992 C 0.174566 -3.312175 0.385610 H -1.793982 -2.257302 -2.155423 H -1.685350 -4.633363 -2.727503 H -0.373816 -6.215455 -1.313336 H 0.858364 -5.336767 0.670712 H 0.758203 -2.961118 1.238883 H -5.008786 0.520924 -1.127575 H -3.334809 -1.606203 -0.738012 H 3.242956 -0.244391 -2.884719 H 1.428035 -2.016010 -1.849035 H -0.437735 -0.605735 4.692342 H -0.805248 -2.231682 2.525310 H 1.386895 3.034628 2.450236 H 0.068100 4.526576 -0.199866 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 C 6.0000 0 12.011 -3.606986436258671 2.479305259961212 -0.869927200707635 1 N 7.0000 0 14.007 -6.025995373811075 3.106526265352857 -1.400944690318666 2 C 6.0000 0 12.011 -7.466720738227435 0.959325007930958 -1.699272136744537 3 C 6.0000 0 12.011 -5.884130638006503 -1.030937413495459 -1.362959193735593 4 N 7.0000 0 14.007 -3.514569020711846 -0.074808193006543 -0.914520622362015 5 B 5.0000 0 10.810 -1.043159640017852 -1.527885480042905 -0.131943338040774 6 N 7.0000 0 14.007 1.233941987736096 -0.437430440487888 -1.696957984704648 7 C 6.0000 0 12.011 1.893090724970590 2.027998705393714 -1.713042027441547 8 N 7.0000 0 14.007 3.932408993093609 2.212082173838854 -3.234686039076789 9 C 6.0000 0 12.011 4.557331765539268 -0.133074686542863 -4.183095121726239 10 C 6.0000 0 12.011 2.858146651234676 -1.787839294154498 -3.211243982873421 11 N 7.0000 0 14.007 -0.666438578024525 -0.782926234725518 2.714338811551967 12 C 6.0000 0 12.011 -0.224113679557370 1.643404514983795 3.388757212840585 13 N 7.0000 0 14.007 -0.200086456044917 1.672246365929740 5.942550149955220 14 C 6.0000 0 12.011 -0.720948648429290 -0.703197100302572 6.872406511557954 15 C 6.0000 0 12.011 -1.037555312723358 -2.229592252367060 4.836132645242215 16 Co 27.0000 0 58.930 -0.395156144358589 4.087670703105128 0.456500927201800 17 O 8.0000 0 15.999 0.033002842092340 7.523373271346462 1.119491186286849 18 C 6.0000 0 12.011 -6.957299611806749 5.739598677291597 -1.623539150159710 19 C 6.0000 0 12.011 -9.739960717906733 5.734625982637771 -2.351031083064882 20 C 6.0000 0 12.011 -6.625033979556276 7.061157312037356 0.914870254189763 21 C 6.0000 0 12.011 -5.433978266323493 7.067607353703388 -3.677620530512708 22 C 6.0000 0 12.011 5.240960800989092 4.618061601098288 -3.818204733770504 23 C 6.0000 0 12.011 7.573625694093615 4.098360845053688 -5.418650311730233 24 C 6.0000 0 12.011 3.424469792178141 6.305721881341237 -5.288910876389401 25 C 6.0000 0 12.011 6.027128105945960 5.863213860519339 -1.342441831776374 26 C 6.0000 0 12.011 0.274338555326288 3.959098353053842 7.491743431600585 27 C 6.0000 0 12.011 2.745070422654482 5.154604506684834 6.616990114670704 28 C 6.0000 0 12.011 -1.928623040275599 5.782179892170877 7.139375109613918 29 C 6.0000 0 12.011 0.491487004883748 3.230003029638757 10.266025638259315 30 H 1.0000 0 1.008 -10.380033657429912 7.699565198236958 -2.535629088171823 31 H 1.0000 0 1.008 -10.070283820911868 4.797643277336553 -4.175357917796116 32 H 1.0000 0 1.008 -7.638081052079997 6.039896024076798 2.414236359948592 33 H 1.0000 0 1.008 -7.392398623852106 8.988505058740547 0.812026834328080 34 H 1.0000 0 1.008 -4.617298914664594 7.191697376989639 1.425296944979045 35 H 1.0000 0 1.008 -5.663607238335589 6.109262053995097 -5.506930110267902 36 H 1.0000 0 1.008 -3.417786831727745 7.081239762989392 -3.194632361148479 37 H 1.0000 0 1.008 -6.072924311441513 9.033160139245229 -3.884468589136891 38 H 1.0000 0 1.008 7.095746713696210 3.246961415281724 -7.251578971993472 39 H 1.0000 0 1.008 8.924775134996775 2.863264583278728 -4.435961655524214 40 H 1.0000 0 1.008 8.532233410193509 5.897759422730678 -5.803714828272754 41 H 1.0000 0 1.008 2.841280885123600 5.397159814002027 -7.063869231916671 42 H 1.0000 0 1.008 4.332661399321569 8.115088811602016 -5.750983480876872 43 H 1.0000 0 1.008 7.283691573584462 4.611033730825496 -0.260864987454109 44 H 1.0000 0 1.008 7.046452667824431 7.630975794585596 -1.732313833783816 45 H 1.0000 0 1.008 4.367798329637054 6.307838521151913 -0.178006232828735 46 H 1.0000 0 1.008 3.154449454517125 6.840865378193349 7.758873497931920 47 H 1.0000 0 1.008 4.323216972046696 3.819994179455291 6.833895953652903 48 H 1.0000 0 1.008 -1.645973401121081 7.473624011801170 8.311139553535510 49 H 1.0000 0 1.008 -2.068643040849100 6.385612687784629 5.161024896001213 50 H 1.0000 0 1.008 2.022237898415645 1.863984511120431 10.594999264724340 51 H 1.0000 0 1.008 -1.278796431300422 2.443175116783142 11.014026197195481 52 H 1.0000 0 1.008 0.919669024961727 4.936287144904365 11.366890162790481 53 H 1.0000 0 1.008 -10.925277666780154 4.828075349839192 -0.905889057542862 54 H 1.0000 0 1.008 -3.718809727391144 4.892827615604055 7.709675875125856 55 H 1.0000 0 1.008 1.720528440219238 6.700099197816754 -4.172520929335723 56 C 6.0000 0 12.011 -1.121992502715219 -4.537707074176894 -0.676603763982611 57 C 6.0000 0 12.011 -2.338801879422459 -5.524293270867765 -2.820590582985072 58 C 6.0000 0 12.011 -2.207119445578983 -8.073720444303760 -3.466808067622779 59 C 6.0000 0 12.011 -0.814029703991751 -9.742920952049474 -1.986294882315210 60 C 6.0000 0 12.011 0.475308178780911 -8.814981247733774 0.109588403773682 61 C 6.0000 0 12.011 0.329881252892331 -6.259102956078427 0.728697778622470 62 H 1.0000 0 1.008 -3.390134091739736 -4.265681900220078 -4.073159277833338 63 H 1.0000 0 1.008 -3.184850476091394 -8.755786836273952 -5.154232931662374 64 H 1.0000 0 1.008 -0.706410307807828 -11.745507971561290 -2.481844623535253 65 H 1.0000 0 1.008 1.622072557472351 -10.085028133808610 1.267462805361453 66 H 1.0000 0 1.008 1.432796435330300 -5.595702645828123 2.341150417947317 67 H 1.0000 0 1.008 -9.465234119511909 0.984403194748835 -2.130807338136845 68 H 1.0000 0 1.008 -6.301875363430443 -3.035283387073286 -1.394640896607489 69 H 1.0000 0 1.008 6.128298297206198 -0.461831163642673 -5.451329685030049 70 H 1.0000 0 1.008 2.698596004381090 -3.809707714041659 -3.494170520437529 71 H 1.0000 0 1.008 -0.827199780751064 -1.144674051433651 8.867241069401079 72 H 1.0000 0 1.008 -1.521697553431989 -4.217267313556029 4.772143926628197 73 H 1.0000 0 1.008 2.620851807662197 5.734616619966207 4.630275098656625 74 H 1.0000 0 1.008 0.128689930869043 8.553989719503834 -0.377691639589497 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- C 0 0 0 0.000000 0.000 0.000 N 1 0 0 1.351941 0.000 0.000 C 2 1 0 1.377403 110.205 0.000 C 3 2 1 1.357300 106.472 359.492 N 1 2 3 1.352669 106.017 1.889 B 5 1 2 1.572620 120.933 185.727 N 6 5 1 1.571893 108.619 307.426 C 7 6 5 1.350499 123.776 56.329 N 8 7 6 1.349983 106.256 179.254 C 9 8 7 1.378887 110.113 0.133 C 10 9 8 1.356385 106.502 359.901 N 6 5 1 1.569633 103.622 62.560 C 12 6 5 1.353036 120.891 296.457 N 13 12 6 1.351555 106.027 175.088 C 14 13 12 1.377759 110.177 357.703 C 15 14 13 1.357062 106.509 0.825 Co 8 7 6 1.993056 111.577 359.435 O 17 8 7 1.865447 124.578 175.229 C 2 1 3 1.482636 124.192 180.027 C 19 2 1 1.522014 109.880 177.471 C 19 2 1 1.524585 108.830 297.466 C 19 2 1 1.524854 108.302 58.038 C 9 8 7 1.481842 124.045 178.846 C 23 9 8 1.522048 109.858 175.564 C 23 9 8 1.525538 108.352 295.085 C 23 9 8 1.524349 108.653 55.707 C 14 13 12 1.483091 124.299 178.763 C 27 14 13 1.524448 108.418 306.745 C 27 14 13 1.524621 108.619 67.289 C 27 14 13 1.522282 109.819 187.180 H 20 19 2 1.097932 108.623 180.926 H 20 19 2 1.099265 112.133 299.533 H 21 19 2 1.099535 110.738 302.184 H 21 19 2 1.099122 109.841 182.781 H 21 19 2 1.098419 110.920 63.304 H 22 19 2 1.099560 110.891 60.354 H 22 19 2 1.097133 110.552 300.098 H 22 19 2 1.099166 110.150 180.284 H 24 23 9 1.098967 112.245 62.316 H 24 23 9 1.099460 111.817 299.628 H 24 23 9 1.097968 108.739 180.923 H 25 23 9 1.099374 110.899 299.840 H 25 23 9 1.098872 110.367 179.843 H 26 23 9 1.099456 110.607 59.039 H 26 23 9 1.099365 109.903 178.554 H 26 23 9 1.098215 110.893 298.364 H 28 27 14 1.099233 109.815 180.869 H 28 27 14 1.099719 110.677 300.411 H 29 27 14 1.099098 110.014 178.462 H 29 27 14 1.097020 110.643 297.829 H 30 27 14 1.099547 112.019 58.836 H 30 27 14 1.098920 112.275 296.092 H 30 27 14 1.098173 108.589 177.692 H 20 19 2 1.099269 112.138 62.377 H 29 27 14 1.099996 110.746 59.008 H 25 23 9 1.097998 110.746 59.979 C 6 5 1 1.619135 114.373 188.400 C 57 6 5 1.405128 121.401 36.241 C 58 57 6 1.393507 122.340 173.163 C 59 58 57 1.391932 120.180 359.328 C 60 59 58 1.391665 118.967 358.791 C 61 60 59 1.393753 120.177 1.071 H 58 57 6 1.091995 119.799 354.881 H 59 58 57 1.093308 119.760 180.022 H 60 59 58 1.093171 120.514 179.893 H 61 60 59 1.093332 120.122 181.668 H 62 61 60 1.091764 117.790 182.491 H 3 2 1 1.082023 123.715 179.879 H 4 3 2 1.083576 129.171 178.160 H 10 9 8 1.082479 123.675 179.958 H 11 10 9 1.083645 129.545 179.979 H 15 14 13 1.082624 123.746 180.724 H 16 15 14 1.083113 129.201 181.910 H 28 27 14 1.097182 110.834 61.441 H 18 17 8 0.963173 113.800 55.644 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- C 0 0 0 0.000000 0.000 0.000 N 1 0 0 2.554797 0.000 0.000 C 2 1 0 2.602914 110.205 0.000 C 3 2 1 2.564925 106.472 359.492 N 1 2 3 2.556174 106.017 1.889 B 5 1 2 2.971822 120.933 185.727 N 6 5 1 2.970447 108.619 307.426 C 7 6 5 2.552073 123.776 56.329 N 8 7 6 2.551099 106.256 179.254 C 9 8 7 2.605719 110.113 0.133 C 10 9 8 2.563195 106.502 359.901 N 6 5 1 2.966177 103.622 62.560 C 12 6 5 2.556868 120.891 296.457 N 13 12 6 2.554069 106.027 175.088 C 14 13 12 2.603586 110.177 357.703 C 15 14 13 2.564475 106.509 0.825 Co 8 7 6 3.766330 111.577 359.435 O 17 8 7 3.525185 124.578 175.229 C 2 1 3 2.801776 124.192 180.027 C 19 2 1 2.876191 109.880 177.471 C 19 2 1 2.881048 108.830 297.466 C 19 2 1 2.881556 108.302 58.038 C 9 8 7 2.800275 124.045 178.846 C 23 9 8 2.876255 109.858 175.564 C 23 9 8 2.882848 108.352 295.085 C 23 9 8 2.880602 108.653 55.707 C 14 13 12 2.802636 124.299 178.763 C 27 14 13 2.880789 108.418 306.745 C 27 14 13 2.881116 108.619 67.289 C 27 14 13 2.876695 109.819 187.180 H 20 19 2 2.074791 108.623 180.926 H 20 19 2 2.077310 112.133 299.533 H 21 19 2 2.077820 110.738 302.184 H 21 19 2 2.077040 109.841 182.781 H 21 19 2 2.075711 110.920 63.304 H 22 19 2 2.077866 110.891 60.354 H 22 19 2 2.073280 110.552 300.098 H 22 19 2 2.077122 110.150 180.284 H 24 23 9 2.076747 112.245 62.316 H 24 23 9 2.077678 111.817 299.628 H 24 23 9 2.074859 108.739 180.923 H 25 23 9 2.077516 110.899 299.840 H 25 23 9 2.076567 110.367 179.843 H 26 23 9 2.077671 110.607 59.039 H 26 23 9 2.077500 109.903 178.554 H 26 23 9 2.075326 110.893 298.364 H 28 27 14 2.077249 109.815 180.869 H 28 27 14 2.078167 110.677 300.411 H 29 27 14 2.076994 110.014 178.462 H 29 27 14 2.073067 110.643 297.829 H 30 27 14 2.077842 112.019 58.836 H 30 27 14 2.076658 112.275 296.092 H 30 27 14 2.075246 108.589 177.692 H 20 19 2 2.077317 112.138 62.377 H 29 27 14 2.078692 110.746 59.008 H 25 23 9 2.074916 110.746 59.979 C 6 5 1 3.059721 114.373 188.400 C 57 6 5 2.655307 121.401 36.241 C 58 57 6 2.633347 122.340 173.163 C 59 58 57 2.630370 120.180 359.328 C 60 59 58 2.629865 118.967 358.791 C 61 60 59 2.633811 120.177 1.071 H 58 57 6 2.063572 119.799 354.881 H 59 58 57 2.066053 119.760 180.022 H 60 59 58 2.065794 120.514 179.893 H 61 60 59 2.066098 120.122 181.668 H 62 61 60 2.063135 117.790 182.491 H 3 2 1 2.044727 123.715 179.879 H 4 3 2 2.047661 129.171 178.160 H 10 9 8 2.045589 123.675 179.958 H 11 10 9 2.047793 129.545 179.979 H 15 14 13 2.045863 123.746 180.724 H 16 15 14 2.046788 129.201 181.910 H 28 27 14 2.073374 110.834 61.441 H 18 17 8 1.820133 113.800 55.644 --------------------- BASIS SET INFORMATION --------------------- There are 7 groups of distinct atoms Group 1 Type C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 2 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 4 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 5 Type Co : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 6 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 7 Type H : 4s1p contracted to 2s1p pattern {31/1} Atom 0C basis set group => 1 Atom 1N basis set group => 2 Atom 2C basis set group => 3 Atom 3C basis set group => 3 Atom 4N basis set group => 2 Atom 5B basis set group => 4 Atom 6N basis set group => 2 Atom 7C basis set group => 1 Atom 8N basis set group => 2 Atom 9C basis set group => 3 Atom 10C basis set group => 3 Atom 11N basis set group => 2 Atom 12C basis set group => 1 Atom 13N basis set group => 2 Atom 14C basis set group => 3 Atom 15C basis set group => 3 Atom 16Co basis set group => 5 Atom 17O basis set group => 6 Atom 18C basis set group => 3 Atom 19C basis set group => 3 Atom 20C basis set group => 3 Atom 21C basis set group => 3 Atom 22C basis set group => 3 Atom 23C basis set group => 3 Atom 24C basis set group => 3 Atom 25C basis set group => 3 Atom 26C basis set group => 3 Atom 27C basis set group => 3 Atom 28C basis set group => 3 Atom 29C basis set group => 3 Atom 30H basis set group => 7 Atom 31H basis set group => 7 Atom 32H basis set group => 7 Atom 33H basis set group => 7 Atom 34H basis set group => 7 Atom 35H basis set group => 7 Atom 36H basis set group => 7 Atom 37H basis set group => 7 Atom 38H basis set group => 7 Atom 39H basis set group => 7 Atom 40H basis set group => 7 Atom 41H basis set group => 7 Atom 42H basis set group => 7 Atom 43H basis set group => 7 Atom 44H basis set group => 7 Atom 45H basis set group => 7 Atom 46H basis set group => 7 Atom 47H basis set group => 7 Atom 48H basis set group => 7 Atom 49H basis set group => 7 Atom 50H basis set group => 7 Atom 51H basis set group => 7 Atom 52H basis set group => 7 Atom 53H basis set group => 7 Atom 54H basis set group => 7 Atom 55H basis set group => 7 Atom 56C basis set group => 3 Atom 57C basis set group => 3 Atom 58C basis set group => 3 Atom 59C basis set group => 3 Atom 60C basis set group => 3 Atom 61C basis set group => 3 Atom 62H basis set group => 7 Atom 63H basis set group => 7 Atom 64H basis set group => 7 Atom 65H basis set group => 7 Atom 66H basis set group => 7 Atom 67H basis set group => 7 Atom 68H basis set group => 7 Atom 69H basis set group => 7 Atom 70H basis set group => 7 Atom 71H basis set group => 7 Atom 72H basis set group => 7 Atom 73H basis set group => 7 Atom 74H basis set group => 7 ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO # of primitive gaussian shells ... 734 # of primitive gaussian functions ... 1444 # of contracted shell ... 395 # of contracted basis functions ... 919 Highest angular momentum ... 4 Maximum contraction depth ... 8 Integral package used ... LIBINT Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 INTEGRAL EVALUATION One electron integrals ... done Pre-screening matrix ... done Shell pair data ... done ( 0.022 sec) ************************************************************ * Shut down parallel processing * ************************************************************ ************************************************************ * Program running with 28 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 General Settings: Integral files IntName .... cooh2 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 4 Number of Electrons NEL .... 283 Basis Dimension Dim .... 919 Nuclear Repulsion ENuc .... 4978.2253879793 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 0.200000 # 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 .... 0.000330 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequeny 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 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 ... 7.425e-05 Time for diagonalization ... 0.574 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.181 sec Total time needed ... 0.760 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) ... 92196 ( 0.0 sec) # of grid points (after weights+screening) ... 79289 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 79289 Total number of batches ... 1288 Average number of points per batch ... 61 Average number of grid points per atom ... 1057 Average number of shells per batch ... 209.34 (53.00%) Average number of basis functions per batch ... 467.89 (50.91%) Average number of large shells per batch ... 131.68 (62.90%) Average number of large basis fcns per batch ... 305.04 (65.19%) Maximum spatial batch extension ... 5.28, 3.73, 6.21 au Average spatial batch extension ... 0.07, 0.06, 0.08 au Time for grid setup = 0.768 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 ( 0.3 sec) promolecular density results # of electrons = 282.993319714 EX = -227.305048860 EC = -9.889338708 EX+EC = -237.194387568 Transforming the Hamiltonian ... done ( 0.2 sec) Diagonalizing the Hamiltonian ... done ( 0.3 sec) Back transforming the eigenvectors ... done ( 0.1 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 2.3 sec) ------------------ -------------- 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 -2859.4297154067 0.000000000000 0.03149740 0.00021127 0.1687217 0.101517604 1 -2859.7902082687 -0.360492861952 0.03197017 0.00023395 0.1100067 0.069197221 2 -2859.9636699622 -0.173461693583 0.03729728 0.00031202 0.0881661 0.048059583 3 -2860.0679774635 -0.104307501293 0.05932470 0.00039306 0.0528553 0.025643015 4 -2860.1015861408 -0.033608677290 0.01579117 0.00010089 0.0347541 0.006358251 5 -2860.1095077281 -0.007921587326 0.02317737 0.00008931 0.0137857 0.004870556 6 -2860.1119055764 -0.002397848289 0.02686376 0.00013522 0.0348380 0.005168577 7 -2860.1174867178 -0.005581141413 0.00915416 0.00006675 0.0037537 0.002719333 8 -2860.1175216867 -0.000034968903 0.01025106 0.00005190 0.0059172 0.003556381 9 -2860.1185482150 -0.001026528299 0.00305085 0.00001882 0.0027192 0.001335068 10 -2860.1187034438 -0.000155228714 0.00267244 0.00001360 0.0024349 0.000921133 11 -2860.1188144208 -0.000110977007 0.00210652 0.00000937 0.0016926 0.000461511 12 -2860.1188597459 -0.000045325155 0.00134390 0.00000774 0.0011399 0.000339286 13 -2860.1188727759 -0.000013029994 0.00178409 0.00000875 0.0010636 0.000328440 14 -2860.1188999517 -0.000027175743 0.00132567 0.00000641 0.0007390 0.000283485 15 -2860.1189017089 -0.000001757193 0.00114152 0.00000638 0.0005305 0.000298861 16 -2860.1189090823 -0.000007373421 0.00045042 0.00000260 0.0007256 0.000307365 17 -2860.1189137110 -0.000004628706 0.00047899 0.00000284 0.0003898 0.000170320 18 -2860.1189180076 -0.000004296661 0.00031075 0.00000184 0.0003696 0.000091864 *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 19 -2860.11891900 -0.0000009948 0.000321 0.000321 0.000288 0.000001 *** Restarting incremental Fock matrix formation *** 20 -2860.11892066 -0.0000016562 0.000264 0.002454 0.000645 0.000003 21 -2860.11892207 -0.0000014094 0.000194 0.004655 0.001199 0.000004 22 -2860.11892367 -0.0000016067 0.000346 0.003711 0.000992 0.000004 23 -2860.11892131 0.0000023616 0.000453 0.002482 0.000709 0.000003 24 -2860.11892512 -0.0000038082 0.000083 0.000616 0.000163 0.000002 25 -2860.11892460 0.0000005209 0.000133 0.000911 0.000197 0.000001 26 -2860.11892551 -0.0000009097 0.000028 0.000502 0.000114 0.000001 27 -2860.11892538 0.0000001285 0.000046 0.000140 0.000075 0.000001 28 -2860.11892561 -0.0000002314 0.000016 0.000207 0.000051 0.000000 29 -2860.11892561 0.0000000042 0.000009 0.000268 0.000065 0.000000 30 -2860.11892561 -0.0000000021 0.000004 0.000106 0.000027 0.000000 31 -2860.11892561 0.0000000053 0.000005 0.000021 0.000007 0.000000 **** Energy Check signals convergence **** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 32 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) ... 359342 ( 0.0 sec) # of grid points (after weights+screening) ... 300480 ( 0.5 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.9 sec Reduced shell lists constructed in 1.3 sec Total number of grid points ... 300480 Total number of batches ... 4735 Average number of points per batch ... 63 Average number of grid points per atom ... 4006 Average number of shells per batch ... 199.02 (50.39%) Average number of basis functions per batch ... 441.11 (48.00%) Average number of large shells per batch ... 121.80 (61.20%) Average number of large basis fcns per batch ... 279.40 (63.34%) Maximum spatial batch extension ... 18.48, 6.89, 14.39 au Average spatial batch extension ... 0.05, 0.04, 0.05 au Final grid set up in 2.4 sec Final integration ... done ( 2.9 sec) Change in XC energy ... -0.000089453 Integrated number of electrons ... 283.000536898 Previous integrated no of electrons ... 283.010139621 ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2860.11901506 Eh -77827.79509 eV Components: Nuclear Repulsion : 4978.22538798 Eh 135464.39968 eV Electronic Energy : -7838.34440303 Eh -213292.19477 eV One Electron Energy: -13843.55151245 Eh -376702.18782 eV Two Electron Energy: 6005.20710942 Eh 163409.99305 eV Virial components: Potential Energy : -5706.41889034 Eh -155279.55227 eV Kinetic Energy : 2846.29987528 Eh 77451.75718 eV Virial Ratio : 2.00485512 DFT components: N(Alpha) : 143.000270024018 electrons N(Beta) : 140.000266874177 electrons N(Total) : 283.000536898195 electrons E(X) : -229.346099018516 Eh E(C) : -11.604093403956 Eh E(XC) : -240.950192422472 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.4938e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.8019e-06 Tolerance : 1.0000e-07 Last RMS-Density change ... 3.5820e-08 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.6533e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.6965e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (cooh2.gbw) **** **** DENSITY FILE WAS UPDATED (cooh2.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (cooh2.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 : 3.774116 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.024116 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -276.768888 -7531.2643 1 1.0000 -32.639581 -888.1682 2 1.0000 -28.338124 -771.1196 3 1.0000 -28.320867 -770.6500 4 1.0000 -28.318480 -770.5850 5 1.0000 -18.861346 -513.2433 6 1.0000 -14.201894 -386.4532 7 1.0000 -14.199576 -386.3901 8 1.0000 -14.197912 -386.3448 9 1.0000 -14.170911 -385.6101 10 1.0000 -14.168958 -385.5569 11 1.0000 -14.168395 -385.5416 12 1.0000 -10.099247 -274.8145 13 1.0000 -10.098894 -274.8049 14 1.0000 -10.092224 -274.6234 15 1.0000 -10.061990 -273.8007 16 1.0000 -10.059541 -273.7340 17 1.0000 -10.059221 -273.7253 18 1.0000 -10.058837 -273.7149 19 1.0000 -10.055998 -273.6376 20 1.0000 -10.054887 -273.6074 21 1.0000 -10.051014 -273.5020 22 1.0000 -10.048291 -273.4279 23 1.0000 -10.048284 -273.4277 24 1.0000 -10.045264 -273.3455 25 1.0000 -10.044507 -273.3249 26 1.0000 -10.041308 -273.2379 27 1.0000 -10.040328 -273.2112 28 1.0000 -10.040122 -273.2056 29 1.0000 -10.039580 -273.1909 30 1.0000 -10.037109 -273.1236 31 1.0000 -10.036873 -273.1172 32 1.0000 -10.036622 -273.1104 33 1.0000 -10.035198 -273.0716 34 1.0000 -10.025925 -272.8193 35 1.0000 -10.025856 -272.8174 36 1.0000 -10.025159 -272.7985 37 1.0000 -10.021802 -272.7071 38 1.0000 -10.020561 -272.6733 39 1.0000 -6.646021 -180.8474 40 1.0000 -3.676839 -100.0519 41 1.0000 -2.404397 -65.4270 42 1.0000 -2.367152 -64.4135 43 1.0000 -2.362563 -64.2886 44 1.0000 -0.987191 -26.8628 45 1.0000 -0.981468 -26.7071 46 1.0000 -0.979606 -26.6564 47 1.0000 -0.878794 -23.9132 48 1.0000 -0.862923 -23.4813 49 1.0000 -0.861827 -23.4515 50 1.0000 -0.860038 -23.4028 51 1.0000 -0.807547 -21.9745 52 1.0000 -0.772711 -21.0265 53 1.0000 -0.765141 -20.8205 54 1.0000 -0.760439 -20.6926 55 1.0000 -0.713966 -19.4280 56 1.0000 -0.705908 -19.2087 57 1.0000 -0.704022 -19.1574 58 1.0000 -0.700466 -19.0606 59 1.0000 -0.699603 -19.0372 60 1.0000 -0.661742 -18.0069 61 1.0000 -0.659531 -17.9468 62 1.0000 -0.653852 -17.7922 63 1.0000 -0.652706 -17.7610 64 1.0000 -0.652299 -17.7500 65 1.0000 -0.644575 -17.5398 66 1.0000 -0.616746 -16.7825 67 1.0000 -0.599679 -16.3181 68 1.0000 -0.596495 -16.2314 69 1.0000 -0.584731 -15.9114 70 1.0000 -0.563710 -15.3393 71 1.0000 -0.561132 -15.2692 72 1.0000 -0.559089 -15.2136 73 1.0000 -0.558176 -15.1887 74 1.0000 -0.524009 -14.2590 75 1.0000 -0.512720 -13.9518 76 1.0000 -0.511428 -13.9167 77 1.0000 -0.508870 -13.8471 78 1.0000 -0.489686 -13.3250 79 1.0000 -0.484877 -13.1942 80 1.0000 -0.478590 -13.0231 81 1.0000 -0.455807 -12.4031 82 1.0000 -0.444658 -12.0998 83 1.0000 -0.442962 -12.0536 84 1.0000 -0.436895 -11.8885 85 1.0000 -0.433315 -11.7911 86 1.0000 -0.432177 -11.7601 87 1.0000 -0.429941 -11.6993 88 1.0000 -0.425027 -11.5656 89 1.0000 -0.422922 -11.5083 90 1.0000 -0.416160 -11.3243 91 1.0000 -0.413199 -11.2437 92 1.0000 -0.410061 -11.1583 93 1.0000 -0.409974 -11.1560 94 1.0000 -0.405722 -11.0402 95 1.0000 -0.398469 -10.8429 96 1.0000 -0.397150 -10.8070 97 1.0000 -0.396531 -10.7902 98 1.0000 -0.395131 -10.7521 99 1.0000 -0.387957 -10.5569 100 1.0000 -0.386050 -10.5050 101 1.0000 -0.379769 -10.3340 102 1.0000 -0.377009 -10.2589 103 1.0000 -0.371098 -10.0981 104 1.0000 -0.366031 -9.9602 105 1.0000 -0.365866 -9.9557 106 1.0000 -0.359442 -9.7809 107 1.0000 -0.356624 -9.7042 108 1.0000 -0.352773 -9.5994 109 1.0000 -0.349041 -9.4979 110 1.0000 -0.348407 -9.4806 111 1.0000 -0.348088 -9.4720 112 1.0000 -0.345289 -9.3958 113 1.0000 -0.345087 -9.3903 114 1.0000 -0.342512 -9.3202 115 1.0000 -0.338021 -9.1980 116 1.0000 -0.335566 -9.1312 117 1.0000 -0.329626 -8.9696 118 1.0000 -0.325478 -8.8567 119 1.0000 -0.324758 -8.8371 120 1.0000 -0.321311 -8.7433 121 1.0000 -0.318322 -8.6620 122 1.0000 -0.317813 -8.6481 123 1.0000 -0.316120 -8.6021 124 1.0000 -0.313399 -8.5280 125 1.0000 -0.308599 -8.3974 126 1.0000 -0.301476 -8.2036 127 1.0000 -0.287140 -7.8135 128 1.0000 -0.283439 -7.7128 129 1.0000 -0.270641 -7.3645 130 1.0000 -0.264817 -7.2060 131 1.0000 -0.253762 -6.9052 132 1.0000 -0.250765 -6.8237 133 1.0000 -0.244904 -6.6642 134 1.0000 -0.236385 -6.4324 135 1.0000 -0.233895 -6.3646 136 1.0000 -0.230668 -6.2768 137 1.0000 -0.209156 -5.6914 138 1.0000 -0.201713 -5.4889 139 1.0000 -0.200124 -5.4456 140 1.0000 -0.197941 -5.3863 141 1.0000 -0.166423 -4.5286 142 1.0000 -0.156503 -4.2587 143 0.0000 -0.017478 -0.4756 144 0.0000 -0.013994 -0.3808 145 0.0000 0.009972 0.2714 146 0.0000 0.020035 0.5452 147 0.0000 0.027169 0.7393 148 0.0000 0.029560 0.8044 149 0.0000 0.033535 0.9125 150 0.0000 0.041278 1.1232 151 0.0000 0.048315 1.3147 152 0.0000 0.051987 1.4146 153 0.0000 0.054981 1.4961 154 0.0000 0.060882 1.6567 155 0.0000 0.064898 1.7660 156 0.0000 0.073437 1.9983 157 0.0000 0.076670 2.0863 158 0.0000 0.078402 2.1334 159 0.0000 0.082620 2.2482 160 0.0000 0.088850 2.4177 161 0.0000 0.090338 2.4582 162 0.0000 0.095839 2.6079 163 0.0000 0.097486 2.6527 164 0.0000 0.098866 2.6903 165 0.0000 0.101906 2.7730 166 0.0000 0.106978 2.9110 167 0.0000 0.111253 3.0273 168 0.0000 0.111743 3.0407 169 0.0000 0.113852 3.0981 170 0.0000 0.120007 3.2656 171 0.0000 0.122970 3.3462 172 0.0000 0.125197 3.4068 173 0.0000 0.131568 3.5802 174 0.0000 0.132990 3.6189 175 0.0000 0.136433 3.7125 176 0.0000 0.140951 3.8355 177 0.0000 0.141917 3.8617 178 0.0000 0.144938 3.9440 179 0.0000 0.146298 3.9810 180 0.0000 0.150058 4.0833 181 0.0000 0.152163 4.1406 182 0.0000 0.154292 4.1985 183 0.0000 0.155861 4.2412 184 0.0000 0.157742 4.2924 185 0.0000 0.159760 4.3473 186 0.0000 0.161583 4.3969 187 0.0000 0.162921 4.4333 188 0.0000 0.166025 4.5178 189 0.0000 0.167866 4.5679 190 0.0000 0.169348 4.6082 191 0.0000 0.174562 4.7501 192 0.0000 0.178858 4.8670 193 0.0000 0.180306 4.9064 194 0.0000 0.184058 5.0085 195 0.0000 0.186509 5.0752 196 0.0000 0.187708 5.1078 197 0.0000 0.194436 5.2909 198 0.0000 0.197819 5.3829 199 0.0000 0.200449 5.4545 200 0.0000 0.205837 5.6011 201 0.0000 0.216988 5.9045 202 0.0000 0.219220 5.9653 203 0.0000 0.219670 5.9775 204 0.0000 0.227829 6.1995 205 0.0000 0.233398 6.3511 206 0.0000 0.240562 6.5460 207 0.0000 0.242666 6.6033 208 0.0000 0.244294 6.6476 209 0.0000 0.246119 6.6972 210 0.0000 0.248036 6.7494 211 0.0000 0.252034 6.8582 212 0.0000 0.258176 7.0253 213 0.0000 0.261645 7.1197 214 0.0000 0.267937 7.2909 215 0.0000 0.273018 7.4292 216 0.0000 0.275010 7.4834 217 0.0000 0.279824 7.6144 218 0.0000 0.282258 7.6806 219 0.0000 0.286608 7.7990 220 0.0000 0.291371 7.9286 221 0.0000 0.295849 8.0505 222 0.0000 0.300666 8.1815 223 0.0000 0.313075 8.5192 224 0.0000 0.317172 8.6307 225 0.0000 0.317781 8.6473 226 0.0000 0.331480 9.0200 227 0.0000 0.341318 9.2877 228 0.0000 0.341925 9.3042 229 0.0000 0.347906 9.4670 230 0.0000 0.356430 9.6989 231 0.0000 0.360502 9.8098 232 0.0000 0.363273 9.8852 233 0.0000 0.368943 10.0395 234 0.0000 0.375984 10.2310 235 0.0000 0.379702 10.3322 236 0.0000 0.380952 10.3662 237 0.0000 0.382894 10.4191 238 0.0000 0.388111 10.5610 239 0.0000 0.390277 10.6200 240 0.0000 0.399667 10.8755 241 0.0000 0.402182 10.9439 242 0.0000 0.403422 10.9777 243 0.0000 0.411183 11.1889 244 0.0000 0.412623 11.2280 245 0.0000 0.414685 11.2841 246 0.0000 0.424088 11.5400 247 0.0000 0.430034 11.7018 248 0.0000 0.434615 11.8265 249 0.0000 0.438841 11.9415 250 0.0000 0.442008 12.0276 251 0.0000 0.444915 12.1067 252 0.0000 0.448396 12.2015 253 0.0000 0.450180 12.2500 254 0.0000 0.455162 12.3856 255 0.0000 0.457736 12.4556 256 0.0000 0.459211 12.4958 257 0.0000 0.465057 12.6549 258 0.0000 0.467294 12.7157 259 0.0000 0.469813 12.7843 260 0.0000 0.472552 12.8588 261 0.0000 0.473797 12.8927 262 0.0000 0.478089 13.0095 263 0.0000 0.486982 13.2515 264 0.0000 0.492708 13.4073 265 0.0000 0.500813 13.6278 266 0.0000 0.504404 13.7255 267 0.0000 0.508743 13.8436 268 0.0000 0.509829 13.8731 269 0.0000 0.512842 13.9551 270 0.0000 0.514757 14.0072 271 0.0000 0.519393 14.1334 272 0.0000 0.522210 14.2101 273 0.0000 0.525092 14.2885 274 0.0000 0.526461 14.3257 275 0.0000 0.531002 14.4493 276 0.0000 0.538274 14.6472 277 0.0000 0.541008 14.7216 278 0.0000 0.543937 14.8013 279 0.0000 0.547646 14.9022 280 0.0000 0.550910 14.9910 281 0.0000 0.552263 15.0278 282 0.0000 0.559806 15.2331 283 0.0000 0.560162 15.2428 284 0.0000 0.564467 15.3599 285 0.0000 0.570407 15.5216 286 0.0000 0.571686 15.5564 287 0.0000 0.584236 15.8979 288 0.0000 0.586676 15.9643 289 0.0000 0.589707 16.0467 290 0.0000 0.594147 16.1675 291 0.0000 0.604980 16.4624 292 0.0000 0.607364 16.5272 293 0.0000 0.610337 16.6081 294 0.0000 0.611540 16.6408 295 0.0000 0.613305 16.6889 296 0.0000 0.616109 16.7652 297 0.0000 0.618022 16.8172 298 0.0000 0.619995 16.8709 299 0.0000 0.623288 16.9605 300 0.0000 0.625777 17.0282 301 0.0000 0.627389 17.0721 302 0.0000 0.628712 17.1081 303 0.0000 0.632104 17.2004 304 0.0000 0.632715 17.2171 305 0.0000 0.635634 17.2965 306 0.0000 0.636192 17.3117 307 0.0000 0.639832 17.4107 308 0.0000 0.640282 17.4230 309 0.0000 0.641836 17.4653 310 0.0000 0.646574 17.5942 311 0.0000 0.646875 17.6024 312 0.0000 0.648752 17.6534 313 0.0000 0.649487 17.6734 314 0.0000 0.650664 17.7055 315 0.0000 0.653983 17.7958 316 0.0000 0.656198 17.8560 317 0.0000 0.661027 17.9875 318 0.0000 0.663905 18.0658 319 0.0000 0.666005 18.1229 320 0.0000 0.667594 18.1662 321 0.0000 0.669695 18.2233 322 0.0000 0.673947 18.3390 323 0.0000 0.675027 18.3684 324 0.0000 0.677633 18.4393 325 0.0000 0.679336 18.4857 326 0.0000 0.680604 18.5202 327 0.0000 0.681591 18.5470 328 0.0000 0.683097 18.5880 329 0.0000 0.688342 18.7307 330 0.0000 0.691815 18.8252 331 0.0000 0.695567 18.9273 332 0.0000 0.695811 18.9340 333 0.0000 0.699330 19.0298 334 0.0000 0.701905 19.0998 335 0.0000 0.706830 19.2338 336 0.0000 0.710839 19.3429 337 0.0000 0.712185 19.3795 338 0.0000 0.713507 19.4155 339 0.0000 0.715499 19.4697 340 0.0000 0.720608 19.6087 341 0.0000 0.722580 19.6624 342 0.0000 0.725467 19.7410 343 0.0000 0.730465 19.8770 344 0.0000 0.736059 20.0292 345 0.0000 0.739852 20.1324 346 0.0000 0.741402 20.1746 347 0.0000 0.743593 20.2342 348 0.0000 0.746046 20.3009 349 0.0000 0.746910 20.3245 350 0.0000 0.750658 20.4265 351 0.0000 0.756234 20.5782 352 0.0000 0.758389 20.6368 353 0.0000 0.764199 20.7949 354 0.0000 0.767290 20.8790 355 0.0000 0.772230 21.0135 356 0.0000 0.774383 21.0720 357 0.0000 0.780241 21.2314 358 0.0000 0.788419 21.4540 359 0.0000 0.795390 21.6437 360 0.0000 0.800605 21.7856 361 0.0000 0.803210 21.8565 362 0.0000 0.809529 22.0284 363 0.0000 0.810473 22.0541 364 0.0000 0.812261 22.1027 365 0.0000 0.820897 22.3377 366 0.0000 0.825695 22.4683 367 0.0000 0.829708 22.5775 368 0.0000 0.834877 22.7181 369 0.0000 0.835871 22.7452 370 0.0000 0.838845 22.8261 371 0.0000 0.843444 22.9513 372 0.0000 0.847286 23.0558 373 0.0000 0.851826 23.1794 374 0.0000 0.857191 23.3254 375 0.0000 0.860115 23.4049 376 0.0000 0.867706 23.6115 377 0.0000 0.882770 24.0214 378 0.0000 0.890142 24.2220 379 0.0000 0.896664 24.3995 380 0.0000 0.898674 24.4542 381 0.0000 0.903006 24.5721 382 0.0000 0.913478 24.8570 383 0.0000 0.925504 25.1842 384 0.0000 0.927092 25.2274 385 0.0000 0.934462 25.4280 386 0.0000 0.935494 25.4561 387 0.0000 0.938085 25.5266 388 0.0000 0.945858 25.7381 389 0.0000 0.952254 25.9121 390 0.0000 0.959754 26.1162 391 0.0000 0.966513 26.3002 392 0.0000 0.972849 26.4726 393 0.0000 0.975120 26.5344 394 0.0000 0.988951 26.9107 395 0.0000 0.997556 27.1449 396 0.0000 1.007243 27.4085 397 0.0000 1.017304 27.6822 398 0.0000 1.021030 27.7836 399 0.0000 1.025356 27.9014 400 0.0000 1.033843 28.1323 401 0.0000 1.040466 28.3125 402 0.0000 1.043309 28.3899 403 0.0000 1.059345 28.8262 404 0.0000 1.062813 28.9206 405 0.0000 1.064864 28.9764 406 0.0000 1.073472 29.2107 407 0.0000 1.090560 29.6757 408 0.0000 1.101205 29.9653 409 0.0000 1.106008 30.0960 410 0.0000 1.113810 30.3083 411 0.0000 1.125568 30.6283 412 0.0000 1.138219 30.9725 413 0.0000 1.148745 31.2589 414 0.0000 1.151742 31.3405 415 0.0000 1.159865 31.5615 416 0.0000 1.163612 31.6635 417 0.0000 1.168109 31.7859 418 0.0000 1.173843 31.9419 419 0.0000 1.177775 32.0489 420 0.0000 1.183161 32.1954 421 0.0000 1.185704 32.2647 422 0.0000 1.193216 32.4691 423 0.0000 1.195181 32.5225 424 0.0000 1.200451 32.6659 425 0.0000 1.201827 32.7034 426 0.0000 1.209467 32.9113 427 0.0000 1.218223 33.1495 428 0.0000 1.220476 33.2108 429 0.0000 1.222866 33.2759 430 0.0000 1.228217 33.4215 431 0.0000 1.232128 33.5279 432 0.0000 1.238178 33.6925 433 0.0000 1.243863 33.8472 434 0.0000 1.247267 33.9399 435 0.0000 1.250581 34.0300 436 0.0000 1.252530 34.0831 437 0.0000 1.254049 34.1244 438 0.0000 1.267603 34.4932 439 0.0000 1.270562 34.5737 440 0.0000 1.281957 34.8838 441 0.0000 1.284846 34.9624 442 0.0000 1.294565 35.2269 443 0.0000 1.297178 35.2980 444 0.0000 1.307226 35.5714 445 0.0000 1.314541 35.7705 446 0.0000 1.316327 35.8191 447 0.0000 1.318739 35.8847 448 0.0000 1.331857 36.2417 449 0.0000 1.334017 36.3004 450 0.0000 1.340782 36.4845 451 0.0000 1.348749 36.7013 452 0.0000 1.354894 36.8685 453 0.0000 1.359744 37.0005 454 0.0000 1.376241 37.4494 455 0.0000 1.378651 37.5150 456 0.0000 1.383894 37.6577 457 0.0000 1.392967 37.9046 458 0.0000 1.398087 38.0439 459 0.0000 1.409936 38.3663 460 0.0000 1.418356 38.5954 461 0.0000 1.423365 38.7317 462 0.0000 1.427475 38.8436 463 0.0000 1.431444 38.9516 464 0.0000 1.442565 39.2542 465 0.0000 1.450161 39.4609 466 0.0000 1.463422 39.8217 467 0.0000 1.463989 39.8372 468 0.0000 1.468249 39.9531 469 0.0000 1.479735 40.2656 470 0.0000 1.497329 40.7444 471 0.0000 1.500045 40.8183 472 0.0000 1.504165 40.9304 473 0.0000 1.505551 40.9681 474 0.0000 1.513473 41.1837 475 0.0000 1.518840 41.3297 476 0.0000 1.521957 41.4145 477 0.0000 1.523184 41.4479 478 0.0000 1.529846 41.6292 479 0.0000 1.533669 41.7332 480 0.0000 1.539896 41.9027 481 0.0000 1.543866 42.0107 482 0.0000 1.555856 42.3370 483 0.0000 1.560218 42.4557 484 0.0000 1.565638 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73.6208 695 0.0000 2.707975 73.6877 696 0.0000 2.709488 73.7289 697 0.0000 2.712134 73.8009 698 0.0000 2.720883 74.0390 699 0.0000 2.738402 74.5157 700 0.0000 2.746311 74.7309 701 0.0000 2.750117 74.8345 702 0.0000 2.756016 74.9950 703 0.0000 2.773631 75.4743 704 0.0000 2.780279 75.6552 705 0.0000 2.807522 76.3966 706 0.0000 2.820317 76.7447 707 0.0000 2.827878 76.9505 708 0.0000 2.829406 76.9920 709 0.0000 2.833993 77.1169 710 0.0000 2.844860 77.4126 711 0.0000 2.851934 77.6051 712 0.0000 2.856513 77.7297 713 0.0000 2.860287 77.8324 714 0.0000 2.862830 77.9016 715 0.0000 2.866654 78.0056 716 0.0000 2.875703 78.2518 717 0.0000 2.879583 78.3574 718 0.0000 2.883617 78.4672 719 0.0000 2.890699 78.6599 720 0.0000 2.897098 78.8341 721 0.0000 2.905509 79.0629 722 0.0000 2.912472 79.2524 723 0.0000 2.913410 79.2779 724 0.0000 2.921190 79.4896 725 0.0000 2.926429 79.6322 726 0.0000 2.935564 79.8808 727 0.0000 2.941567 80.0441 728 0.0000 2.943913 80.1079 729 0.0000 2.949268 80.2537 730 0.0000 2.954811 80.4045 731 0.0000 2.958813 80.5134 732 0.0000 2.962907 80.6248 733 0.0000 2.969984 80.8174 734 0.0000 2.975007 80.9541 735 0.0000 2.991682 81.4078 736 0.0000 2.994413 81.4821 737 0.0000 2.999068 81.6088 738 0.0000 3.000563 81.6495 739 0.0000 3.013896 82.0123 740 0.0000 3.019318 82.1598 741 0.0000 3.024702 82.3063 742 0.0000 3.031068 82.4796 743 0.0000 3.062701 83.3403 744 0.0000 3.068782 83.5058 745 0.0000 3.081721 83.8579 746 0.0000 3.084718 83.9394 747 0.0000 3.088996 84.0559 748 0.0000 3.095357 84.2289 749 0.0000 3.105597 84.5076 750 0.0000 3.110031 84.6283 751 0.0000 3.115316 84.7721 752 0.0000 3.134358 85.2902 753 0.0000 3.147067 85.6360 754 0.0000 3.152321 85.7790 755 0.0000 3.167308 86.1868 756 0.0000 3.181206 86.5650 757 0.0000 3.195872 86.9641 758 0.0000 3.197688 87.0135 759 0.0000 3.207831 87.2895 760 0.0000 3.212494 87.4164 761 0.0000 3.220649 87.6383 762 0.0000 3.237424 88.0948 763 0.0000 3.239574 88.1533 764 0.0000 3.259984 88.7087 765 0.0000 3.267646 88.9172 766 0.0000 3.293439 89.6190 767 0.0000 3.317846 90.2832 768 0.0000 3.323332 90.4325 769 0.0000 3.326436 90.5169 770 0.0000 3.336688 90.7959 771 0.0000 3.351472 91.1982 772 0.0000 3.384923 92.1084 773 0.0000 3.391138 92.2775 774 0.0000 3.396847 92.4329 775 0.0000 3.409269 92.7709 776 0.0000 3.446414 93.7817 777 0.0000 3.455409 94.0265 778 0.0000 3.489404 94.9515 779 0.0000 3.495829 95.1263 780 0.0000 3.509730 95.5046 781 0.0000 3.521459 95.8238 782 0.0000 3.580095 97.4193 783 0.0000 3.597436 97.8912 784 0.0000 3.657176 99.5168 785 0.0000 3.659558 99.5816 786 0.0000 3.690907 100.4347 787 0.0000 3.735534 101.6491 788 0.0000 3.740427 101.7822 789 0.0000 3.748943 102.0139 790 0.0000 3.769107 102.5626 791 0.0000 3.773432 102.6803 792 0.0000 3.795197 103.2726 793 0.0000 3.872953 105.3884 794 0.0000 3.892077 105.9088 795 0.0000 3.902291 106.1867 796 0.0000 3.933447 107.0345 797 0.0000 3.948175 107.4353 798 0.0000 3.964009 107.8662 799 0.0000 3.976763 108.2132 800 0.0000 3.991978 108.6273 801 0.0000 3.994323 108.6910 802 0.0000 4.012179 109.1769 803 0.0000 4.032473 109.7292 804 0.0000 4.099286 111.5472 805 0.0000 4.159851 113.1953 806 0.0000 4.161957 113.2526 807 0.0000 4.168420 113.4285 808 0.0000 4.196415 114.1903 809 0.0000 4.198527 114.2477 810 0.0000 4.210029 114.5607 811 0.0000 4.224224 114.9470 812 0.0000 4.241373 115.4136 813 0.0000 4.301905 117.0608 814 0.0000 4.358590 118.6033 815 0.0000 4.365082 118.7799 816 0.0000 4.389418 119.4421 817 0.0000 4.428678 120.5104 818 0.0000 4.432926 120.6261 819 0.0000 4.460022 121.3634 820 0.0000 4.462746 121.4375 821 0.0000 4.465059 121.5004 822 0.0000 4.477936 121.8508 823 0.0000 4.496216 122.3482 824 0.0000 4.531381 123.3051 825 0.0000 4.550539 123.8265 826 0.0000 4.559922 124.0818 827 0.0000 4.589523 124.8873 828 0.0000 4.606069 125.3375 829 0.0000 4.619550 125.7043 830 0.0000 4.675842 127.2361 831 0.0000 4.687580 127.5555 832 0.0000 4.694332 127.7393 833 0.0000 4.699950 127.8921 834 0.0000 4.710146 128.1696 835 0.0000 4.714558 128.2896 836 0.0000 4.734212 128.8244 837 0.0000 4.740049 128.9833 838 0.0000 4.783039 130.1531 839 0.0000 4.783527 130.1664 840 0.0000 4.802876 130.6929 841 0.0000 4.842881 131.7815 842 0.0000 4.855246 132.1180 843 0.0000 4.859011 132.2204 844 0.0000 4.921933 133.9326 845 0.0000 4.935467 134.3009 846 0.0000 4.950522 134.7105 847 0.0000 5.003023 136.1392 848 0.0000 5.061694 137.7357 849 0.0000 5.065193 137.8309 850 0.0000 5.076974 138.1515 851 0.0000 5.091127 138.5366 852 0.0000 5.099760 138.7715 853 0.0000 5.102979 138.8591 854 0.0000 5.129406 139.5782 855 0.0000 5.148297 140.0923 856 0.0000 5.171836 140.7328 857 0.0000 5.176760 140.8668 858 0.0000 5.182248 141.0161 859 0.0000 5.189973 141.2263 860 0.0000 5.199509 141.4858 861 0.0000 5.224270 142.1596 862 0.0000 5.285710 143.8315 863 0.0000 5.301599 144.2639 864 0.0000 5.302925 144.2999 865 0.0000 5.329189 145.0146 866 0.0000 5.337503 145.2408 867 0.0000 5.339847 145.3046 868 0.0000 5.342512 145.3771 869 0.0000 5.349295 145.5617 870 0.0000 5.376734 146.3084 871 0.0000 5.384382 146.5165 872 0.0000 5.402175 147.0006 873 0.0000 5.427640 147.6936 874 0.0000 5.437570 147.9638 875 0.0000 5.446254 148.2001 876 0.0000 5.447857 148.2437 877 0.0000 5.497020 149.5815 878 0.0000 5.516903 150.1226 879 0.0000 5.520064 150.2086 880 0.0000 5.545932 150.9125 881 0.0000 5.650807 153.7663 882 0.0000 5.713220 155.4646 883 0.0000 5.719972 155.6484 884 0.0000 5.728780 155.8880 885 0.0000 5.732786 155.9970 886 0.0000 5.746025 156.3573 887 0.0000 6.219631 169.2448 888 0.0000 6.437532 175.1741 889 0.0000 6.488311 176.5559 890 0.0000 6.503722 176.9753 891 0.0000 6.834223 185.9687 892 0.0000 7.106466 193.3768 893 0.0000 9.998790 272.0809 894 0.0000 10.001885 272.1651 895 0.0000 10.005574 272.2655 896 0.0000 10.006154 272.2813 897 0.0000 10.011895 272.4375 898 0.0000 10.014188 272.4999 899 0.0000 10.041510 273.2434 900 0.0000 10.043401 273.2948 901 0.0000 10.089494 274.5491 902 0.0000 10.605306 288.5850 903 0.0000 10.655908 289.9620 904 0.0000 10.669600 290.3346 905 0.0000 10.708539 291.3942 906 0.0000 10.847005 295.1620 907 0.0000 10.860840 295.5385 908 0.0000 10.930075 297.4225 909 0.0000 22.936545 624.1351 910 0.0000 22.975719 625.2011 911 0.0000 23.060900 627.5190 912 0.0000 32.194971 876.0697 913 0.0000 32.202779 876.2822 914 0.0000 32.248907 877.5374 915 0.0000 32.311605 879.2435 916 0.0000 32.338956 879.9877 917 0.0000 32.379757 881.0980 918 0.0000 43.922066 1195.1802 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 C : -0.312452 0.090837 1 N : -0.010042 -0.005371 2 C : 0.030502 0.003551 3 C : 0.112828 0.005499 4 N : -0.095124 -0.009062 5 B : 0.128253 0.032294 6 N : -0.051661 -0.006473 7 C : -0.217364 0.092516 8 N : -0.014743 -0.005427 9 C : 0.025884 0.002673 10 C : 0.101055 0.007309 11 N : -0.083064 -0.014340 12 C : -0.300965 0.101586 13 N : 0.000440 -0.010612 14 C : 0.027689 0.002577 15 C : 0.110323 0.004579 16 Co: 0.397830 2.528350 17 O : -0.563593 0.173559 18 C : -0.279215 -0.000503 19 C : 0.068601 0.000199 20 C : 0.072961 0.000615 21 C : 0.087512 0.002792 22 C : -0.271245 -0.000532 23 C : 0.065148 0.000234 24 C : 0.098074 0.002365 25 C : 0.066963 0.000894 26 C : -0.287452 -0.000157 27 C : 0.090118 0.000628 28 C : 0.083992 0.000414 29 C : 0.067682 0.000113 30 H : 0.027543 0.000006 31 H : 0.030091 -0.000019 32 H : 0.018472 -0.000040 33 H : 0.008720 0.000185 34 H : 0.082114 -0.001488 35 H : 0.021514 -0.000076 36 H : 0.048840 -0.002014 37 H : 0.015418 0.000009 38 H : 0.032473 -0.000021 39 H : 0.034676 0.000006 40 H : 0.026914 0.000011 41 H : 0.019892 -0.000031 42 H : 0.016373 0.000019 43 H : 0.024247 -0.000070 44 H : 0.010624 0.000199 45 H : 0.068059 -0.002296 46 H : 0.011059 0.000138 47 H : 0.014879 -0.000009 48 H : 0.012339 0.000120 49 H : 0.080278 -0.000776 50 H : 0.029436 -0.000003 51 H : 0.029262 -0.000017 52 H : 0.026704 0.000021 53 H : 0.033518 0.000009 54 H : 0.013941 0.000012 55 H : 0.028469 -0.001790 56 C : -0.027060 -0.000332 57 C : -0.050660 0.000114 58 C : 0.025368 -0.000029 59 C : -0.009950 0.000057 60 C : 0.023733 -0.000030 61 C : -0.053643 0.000117 62 H : 0.016074 -0.000005 63 H : -0.013146 0.000005 64 H : -0.005470 -0.000001 65 H : -0.009371 0.000005 66 H : 0.017243 -0.000002 67 H : -0.018708 0.001640 68 H : 0.000324 0.000784 69 H : -0.020341 0.001803 70 H : 0.010727 0.000673 71 H : -0.020374 0.001703 72 H : -0.002701 0.000916 73 H : 0.085221 -0.000800 74 H : 0.137945 0.000192 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 C s : 3.515518 s : 3.515518 pz : 0.779797 p : 2.632135 px : 0.908472 py : 0.943866 dz2 : 0.014626 d : 0.148326 dxz : 0.028359 dyz : 0.031262 dx2y2 : 0.028548 dxy : 0.045531 f0 : 0.001973 f : 0.016472 f+1 : 0.001725 f-1 : 0.000993 f+2 : 0.003530 f-2 : 0.000723 f+3 : 0.004380 f-3 : 0.003148 1 N s : 3.310425 s : 3.310425 pz : 1.451235 p : 3.600700 px : 1.183360 py : 0.966106 dz2 : 0.006238 d : 0.093754 dxz : 0.015488 dyz : 0.018452 dx2y2 : 0.024824 dxy : 0.028751 f0 : 0.000893 f : 0.005163 f+1 : 0.000652 f-1 : 0.000625 f+2 : 0.000459 f-2 : 0.000554 f+3 : 0.000893 f-3 : 0.001086 2 C s : 3.277278 s : 3.277278 pz : 1.082000 p : 2.644621 px : 0.727664 py : 0.834957 dz2 : 0.003545 d : 0.047599 dxz : 0.004163 dyz : 0.010559 dx2y2 : 0.012091 dxy : 0.017241 3 C s : 3.194911 s : 3.194911 pz : 1.054876 p : 2.643112 px : 0.837935 py : 0.750301 dz2 : 0.004016 d : 0.049150 dxz : 0.009904 dyz : 0.004511 dx2y2 : 0.015502 dxy : 0.015216 4 N s : 3.391605 s : 3.391605 pz : 1.407247 p : 3.618703 px : 1.012652 py : 1.198804 dz2 : 0.005987 d : 0.080092 dxz : 0.013765 dyz : 0.014704 dx2y2 : 0.017209 dxy : 0.028428 f0 : 0.000852 f : 0.004724 f+1 : 0.000616 f-1 : 0.000451 f+2 : 0.000707 f-2 : 0.000277 f+3 : 0.001336 f-3 : 0.000485 5 B s : 2.797017 s : 2.797017 pz : 0.589902 p : 1.932890 px : 0.592866 py : 0.750122 dz2 : 0.037027 d : 0.141840 dxz : 0.032883 dyz : 0.020196 dx2y2 : 0.024631 dxy : 0.027103 6 N s : 3.385998 s : 3.385998 pz : 1.255292 p : 3.579729 px : 1.171008 py : 1.153429 dz2 : 0.013231 d : 0.081215 dxz : 0.008965 dyz : 0.019198 dx2y2 : 0.016902 dxy : 0.022919 f0 : 0.000606 f : 0.004719 f+1 : 0.000757 f-1 : 0.000387 f+2 : 0.000907 f-2 : 0.000676 f+3 : 0.000675 f-3 : 0.000710 7 C s : 3.452442 s : 3.452442 pz : 0.830796 p : 2.597008 px : 0.787054 py : 0.979158 dz2 : 0.028782 d : 0.151044 dxz : 0.016678 dyz : 0.035681 dx2y2 : 0.028083 dxy : 0.041820 f0 : 0.002050 f : 0.016871 f+1 : 0.002940 f-1 : 0.001021 f+2 : 0.002954 f-2 : 0.001954 f+3 : 0.003269 f-3 : 0.002683 8 N s : 3.314548 s : 3.314548 pz : 1.353864 p : 3.601500 px : 1.267769 py : 0.979867 dz2 : 0.015699 d : 0.093554 dxz : 0.009486 dyz : 0.022033 dx2y2 : 0.018925 dxy : 0.027410 f0 : 0.000557 f : 0.005141 f+1 : 0.000810 f-1 : 0.000617 f+2 : 0.000683 f-2 : 0.000857 f+3 : 0.000691 f-3 : 0.000926 9 C s : 3.277043 s : 3.277043 pz : 0.951396 p : 2.649635 px : 0.862187 py : 0.836051 dz2 : 0.004911 d : 0.047439 dxz : 0.005282 dyz : 0.012845 dx2y2 : 0.012797 dxy : 0.011603 10 C s : 3.219578 s : 3.219578 pz : 0.968344 p : 2.630319 px : 0.915421 py : 0.746554 dz2 : 0.009063 d : 0.049048 dxz : 0.007386 dyz : 0.009306 dx2y2 : 0.010899 dxy : 0.012394 11 N s : 3.385410 s : 3.385410 pz : 1.016011 p : 3.613025 px : 1.404695 py : 1.192319 dz2 : 0.017779 d : 0.079895 dxz : 0.013235 dyz : 0.024587 dx2y2 : 0.009766 dxy : 0.014528 f0 : 0.000870 f : 0.004735 f+1 : 0.000501 f-1 : 0.000930 f+2 : 0.000693 f-2 : 0.000498 f+3 : 0.000683 f-3 : 0.000560 12 C s : 3.496930 s : 3.496930 pz : 0.822496 p : 2.639488 px : 0.792110 py : 1.024882 dz2 : 0.022440 d : 0.148111 dxz : 0.035224 dyz : 0.048513 dx2y2 : 0.015334 dxy : 0.026600 f0 : 0.003216 f : 0.016435 f+1 : 0.003244 f-1 : 0.003641 f+2 : 0.001714 f-2 : 0.000801 f+3 : 0.002182 f-3 : 0.001637 13 N s : 3.306203 s : 3.306203 pz : 1.163827 p : 3.594425 px : 1.439425 py : 0.991173 dz2 : 0.018885 d : 0.093765 dxz : 0.015319 dyz : 0.030473 dx2y2 : 0.010777 dxy : 0.018312 f0 : 0.000536 f : 0.005168 f+1 : 0.000810 f-1 : 0.001340 f+2 : 0.000578 f-2 : 0.000327 f+3 : 0.000824 f-3 : 0.000753 14 C s : 3.276477 s : 3.276477 pz : 0.722217 p : 2.648272 px : 1.087514 py : 0.838541 dz2 : 0.011350 d : 0.047562 dxz : 0.004452 dyz : 0.013429 dx2y2 : 0.008519 dxy : 0.009812 15 C s : 3.197038 s : 3.197038 pz : 0.839007 p : 2.643451 px : 1.038649 py : 0.765795 dz2 : 0.011463 d : 0.049188 dxz : 0.010876 dyz : 0.017632 dx2y2 : 0.004968 dxy : 0.004249 16 Cos : 6.693763 s : 6.693763 pz : 4.098541 p : 12.499473 px : 4.246595 py : 4.154337 dz2 : 1.607686 d : 7.404614 dxz : 1.570190 dyz : 1.476045 dx2y2 : 1.221733 dxy : 1.528961 f0 : 0.000412 f : 0.004276 f+1 : 0.000227 f-1 : 0.000799 f+2 : 0.000573 f-2 : 0.000656 f+3 : 0.000629 f-3 : 0.000980 g0 : 0.000003 g : 0.000043 g+1 : 0.000003 g-1 : 0.000006 g+2 : 0.000005 g-2 : 0.000002 g+3 : 0.000003 g-3 : 0.000007 g+4 : 0.000008 g-4 : 0.000006 17 O s : 3.742317 s : 3.742317 pz : 1.418700 p : 4.811081 px : 1.843999 py : 1.548382 dz2 : 0.002666 d : 0.009347 dxz : 0.001642 dyz : 0.002600 dx2y2 : 0.001159 dxy : 0.001280 f0 : 0.000054 f : 0.000848 f+1 : 0.000026 f-1 : 0.000286 f+2 : 0.000192 f-2 : 0.000052 f+3 : 0.000099 f-3 : 0.000140 18 C s : 3.242052 s : 3.242052 pz : 1.074119 p : 2.973678 px : 1.022761 py : 0.876798 dz2 : 0.013223 d : 0.063485 dxz : 0.010664 dyz : 0.013278 dx2y2 : 0.014997 dxy : 0.011324 19 C s : 2.953787 s : 2.953787 pz : 0.989411 p : 2.952188 px : 0.962034 py : 1.000742 dz2 : 0.005052 d : 0.025424 dxz : 0.005997 dyz : 0.004081 dx2y2 : 0.006200 dxy : 0.004094 20 C s : 2.966779 s : 2.966779 pz : 0.927583 p : 2.935507 px : 1.066364 py : 0.941559 dz2 : 0.005779 d : 0.024754 dxz : 0.004871 dyz : 0.005135 dx2y2 : 0.005636 dxy : 0.003332 21 C s : 2.956593 s : 2.956593 pz : 0.962032 p : 2.930622 px : 1.018224 py : 0.950366 dz2 : 0.006887 d : 0.025273 dxz : 0.003446 dyz : 0.004824 dx2y2 : 0.007188 dxy : 0.002928 22 C s : 3.236726 s : 3.236726 pz : 1.060032 p : 2.971078 px : 0.998693 py : 0.912353 dz2 : 0.011419 d : 0.063441 dxz : 0.012639 dyz : 0.012868 dx2y2 : 0.010958 dxy : 0.015557 23 C s : 2.954479 s : 2.954479 pz : 0.982086 p : 2.954954 px : 0.977271 py : 0.995597 dz2 : 0.005437 d : 0.025419 dxz : 0.005760 dyz : 0.004433 dx2y2 : 0.003458 dxy : 0.006332 24 C s : 2.952468 s : 2.952468 pz : 0.991101 p : 2.924254 px : 0.983500 py : 0.949653 dz2 : 0.004467 d : 0.025203 dxz : 0.006168 dyz : 0.004717 dx2y2 : 0.004262 dxy : 0.005589 25 C s : 2.968406 s : 2.968406 pz : 0.956716 p : 2.939791 px : 1.039310 py : 0.943765 dz2 : 0.004037 d : 0.024840 dxz : 0.007013 dyz : 0.005216 dx2y2 : 0.002698 dxy : 0.005876 26 C s : 3.247463 s : 3.247463 pz : 0.975612 p : 2.976563 px : 1.066355 py : 0.934595 dz2 : 0.011730 d : 0.063426 dxz : 0.009704 dyz : 0.015541 dx2y2 : 0.012493 dxy : 0.013958 27 C s : 2.950938 s : 2.950938 pz : 1.053402 p : 2.933998 px : 0.931851 py : 0.948744 dz2 : 0.006267 d : 0.024946 dxz : 0.002450 dyz : 0.005126 dx2y2 : 0.004141 dxy : 0.006963 28 C s : 2.957757 s : 2.957757 pz : 1.054882 p : 2.933351 px : 0.934251 py : 0.944217 dz2 : 0.005673 d : 0.024900 dxz : 0.002454 dyz : 0.005762 dx2y2 : 0.004952 dxy : 0.006060 29 C s : 2.954654 s : 2.954654 pz : 0.969154 p : 2.952227 px : 0.991991 py : 0.991082 dz2 : 0.006228 d : 0.025438 dxz : 0.004617 dyz : 0.005593 dx2y2 : 0.002954 dxy : 0.006046 30 H s : 0.948188 s : 0.948188 pz : 0.005606 p : 0.024269 px : 0.005188 py : 0.013475 31 H s : 0.945693 s : 0.945693 pz : 0.012457 p : 0.024217 px : 0.004447 py : 0.007312 32 H s : 0.957388 s : 0.957388 pz : 0.009441 p : 0.024140 px : 0.007536 py : 0.007162 33 H s : 0.967121 s : 0.967121 pz : 0.004381 p : 0.024158 px : 0.006782 py : 0.012996 34 H s : 0.891958 s : 0.891958 pz : 0.004809 p : 0.025928 px : 0.015932 py : 0.005188 35 H s : 0.954431 s : 0.954431 pz : 0.012097 p : 0.024055 px : 0.005076 py : 0.006883 36 H s : 0.926579 s : 0.926579 pz : 0.005307 p : 0.024581 px : 0.013938 py : 0.005337 37 H s : 0.960530 s : 0.960530 pz : 0.004921 p : 0.024052 px : 0.005761 py : 0.013371 38 H s : 0.943300 s : 0.943300 pz : 0.012373 p : 0.024227 px : 0.004800 py : 0.007054 39 H s : 0.941147 s : 0.941147 pz : 0.006739 p : 0.024178 px : 0.008840 py : 0.008598 40 H s : 0.948825 s : 0.948825 pz : 0.005496 p : 0.024261 px : 0.006758 py : 0.012007 41 H s : 0.956005 s : 0.956005 pz : 0.011971 p : 0.024103 px : 0.005626 py : 0.006506 42 H s : 0.959476 s : 0.959476 pz : 0.005721 p : 0.024151 px : 0.006428 py : 0.012003 43 H s : 0.951745 s : 0.951745 pz : 0.007134 p : 0.024008 px : 0.008713 py : 0.008161 44 H s : 0.965319 s : 0.965319 pz : 0.004587 p : 0.024057 px : 0.007763 py : 0.011707 45 H s : 0.906058 s : 0.906058 pz : 0.007791 p : 0.025883 px : 0.012403 py : 0.005689 46 H s : 0.964787 s : 0.964787 pz : 0.007983 p : 0.024154 px : 0.004910 py : 0.011262 47 H s : 0.961069 s : 0.961069 pz : 0.005476 p : 0.024052 px : 0.009946 py : 0.008630 48 H s : 0.963436 s : 0.963436 pz : 0.008346 p : 0.024226 px : 0.004791 py : 0.011089 49 H s : 0.894299 s : 0.894299 pz : 0.015073 p : 0.025423 px : 0.004460 py : 0.005890 50 H s : 0.946392 s : 0.946392 pz : 0.004432 p : 0.024172 px : 0.010485 py : 0.009255 51 H s : 0.946515 s : 0.946515 pz : 0.005657 p : 0.024223 px : 0.011781 py : 0.006785 52 H s : 0.949035 s : 0.949035 pz : 0.006932 p : 0.024260 px : 0.006013 py : 0.011315 53 H s : 0.942236 s : 0.942236 pz : 0.009573 p : 0.024246 px : 0.007449 py : 0.007224 54 H s : 0.961999 s : 0.961999 pz : 0.006118 p : 0.024060 px : 0.011608 py : 0.006335 55 H s : 0.946781 s : 0.946781 pz : 0.007888 p : 0.024750 px : 0.011412 py : 0.005450 56 C s : 3.114463 s : 3.114463 pz : 0.947167 p : 2.879908 px : 0.948300 py : 0.984441 dz2 : 0.007452 d : 0.032688 dxz : 0.005495 dyz : 0.008064 dx2y2 : 0.005435 dxy : 0.006241 57 C s : 3.193977 s : 3.193977 pz : 0.963487 p : 2.822271 px : 0.961460 py : 0.897324 dz2 : 0.006251 d : 0.034411 dxz : 0.004536 dyz : 0.010747 dx2y2 : 0.005833 dxy : 0.007044 58 C s : 3.156904 s : 3.156904 pz : 0.880485 p : 2.783677 px : 0.946580 py : 0.956611 dz2 : 0.006011 d : 0.034051 dxz : 0.004046 dyz : 0.009183 dx2y2 : 0.007039 dxy : 0.007772 59 C s : 3.166989 s : 3.166989 pz : 0.968648 p : 2.808841 px : 0.981760 py : 0.858433 dz2 : 0.008174 d : 0.034120 dxz : 0.005651 dyz : 0.007961 dx2y2 : 0.007283 dxy : 0.005050 60 C s : 3.156548 s : 3.156548 pz : 0.919853 p : 2.785670 px : 0.939624 py : 0.926193 dz2 : 0.006455 d : 0.034049 dxz : 0.004619 dyz : 0.009794 dx2y2 : 0.005754 dxy : 0.007427 61 C s : 3.194033 s : 3.194033 pz : 0.933547 p : 2.825215 px : 0.962314 py : 0.929354 dz2 : 0.005863 d : 0.034396 dxz : 0.004454 dyz : 0.008387 dx2y2 : 0.007912 dxy : 0.007780 62 H s : 0.960039 s : 0.960039 pz : 0.008169 p : 0.023887 px : 0.007666 py : 0.008052 63 H s : 0.989623 s : 0.989623 pz : 0.011662 p : 0.023522 px : 0.007086 py : 0.004774 64 H s : 0.981904 s : 0.981904 pz : 0.004603 p : 0.023566 px : 0.004468 py : 0.014495 65 H s : 0.985883 s : 0.985883 pz : 0.007584 p : 0.023489 px : 0.007979 py : 0.007926 66 H s : 0.958696 s : 0.958696 pz : 0.011250 p : 0.024061 px : 0.007837 py : 0.004975 67 H s : 0.992980 s : 0.992980 pz : 0.006823 p : 0.025727 px : 0.015439 py : 0.003466 68 H s : 0.973887 s : 0.973887 pz : 0.005902 p : 0.025789 px : 0.004042 py : 0.015845 69 H s : 0.994630 s : 0.994630 pz : 0.010072 p : 0.025711 px : 0.011638 py : 0.004001 70 H s : 0.963327 s : 0.963327 pz : 0.005094 p : 0.025946 px : 0.004336 py : 0.016516 71 H s : 0.994652 s : 0.994652 pz : 0.015124 p : 0.025721 px : 0.006245 py : 0.004352 72 H s : 0.976883 s : 0.976883 pz : 0.003367 p : 0.025818 px : 0.006659 py : 0.015791 73 H s : 0.889240 s : 0.889240 pz : 0.015111 p : 0.025540 px : 0.004270 py : 0.006159 74 H s : 0.788505 s : 0.788505 pz : 0.032340 p : 0.073551 px : 0.017426 py : 0.023785 SPIN 0 C s : 0.047380 s : 0.047380 pz : 0.003063 p : 0.042259 px : 0.014166 py : 0.025030 dz2 : 0.000372 d : 0.000806 dxz : 0.000444 dyz : 0.000093 dx2y2 : 0.000289 dxy : -0.000392 f0 : 0.000005 f : 0.000393 f+1 : -0.000016 f-1 : 0.000005 f+2 : 0.000037 f-2 : 0.000056 f+3 : 0.000100 f-3 : 0.000205 1 N s : -0.003891 s : -0.003891 pz : -0.002180 p : -0.002896 px : -0.000910 py : 0.000194 dz2 : 0.000000 d : 0.001355 dxz : 0.000039 dyz : 0.000051 dx2y2 : 0.000520 dxy : 0.000744 f0 : 0.000005 f : 0.000060 f+1 : 0.000006 f-1 : 0.000002 f+2 : 0.000000 f-2 : 0.000003 f+3 : 0.000024 f-3 : 0.000021 2 C s : 0.000774 s : 0.000774 pz : -0.000341 p : 0.002658 px : 0.001005 py : 0.001994 dz2 : 0.000006 d : 0.000119 dxz : 0.000005 dyz : -0.000012 dx2y2 : 0.000078 dxy : 0.000043 3 C s : 0.001253 s : 0.001253 pz : 0.001208 p : 0.004229 px : 0.002492 py : 0.000528 dz2 : 0.000008 d : 0.000017 dxz : -0.000026 dyz : 0.000002 dx2y2 : 0.000007 dxy : 0.000026 4 N s : -0.004846 s : -0.004846 pz : -0.002633 p : -0.005184 px : -0.002647 py : 0.000096 dz2 : 0.000002 d : 0.000938 dxz : 0.000031 dyz : 0.000048 dx2y2 : -0.000018 dxy : 0.000874 f0 : 0.000002 f : 0.000030 f+1 : 0.000001 f-1 : 0.000003 f+2 : 0.000000 f-2 : 0.000002 f+3 : 0.000015 f-3 : 0.000005 5 B s : 0.009191 s : 0.009191 pz : 0.002105 p : 0.023219 px : 0.001462 py : 0.019651 dz2 : -0.000024 d : -0.000116 dxz : -0.000157 dyz : 0.000001 dx2y2 : 0.000075 dxy : -0.000011 6 N s : -0.002538 s : -0.002538 pz : -0.003342 p : -0.005107 px : -0.003452 py : 0.001687 dz2 : 0.000002 d : 0.001137 dxz : 0.000049 dyz : 0.000414 dx2y2 : 0.000092 dxy : 0.000578 f0 : 0.000003 f : 0.000036 f+1 : 0.000003 f-1 : 0.000002 f+2 : 0.000003 f-2 : 0.000011 f+3 : 0.000009 f-3 : 0.000005 7 C s : 0.046235 s : 0.046235 pz : 0.009612 p : 0.045462 px : 0.000803 py : 0.035048 dz2 : -0.000380 d : 0.000356 dxz : 0.001570 dyz : -0.000127 dx2y2 : -0.000141 dxy : -0.000565 f0 : -0.000007 f : 0.000462 f+1 : 0.000013 f-1 : 0.000028 f+2 : 0.000103 f-2 : 0.000141 f+3 : 0.000126 f-3 : 0.000059 8 N s : -0.004412 s : -0.004412 pz : -0.002126 p : -0.002685 px : 0.000067 py : -0.000627 dz2 : 0.000100 d : 0.001599 dxz : 0.000127 dyz : 0.000438 dx2y2 : 0.000075 dxy : 0.000859 f0 : 0.000008 f : 0.000072 f+1 : 0.000008 f-1 : 0.000002 f+2 : 0.000003 f-2 : 0.000022 f+3 : 0.000003 f-3 : 0.000026 9 C s : 0.000540 s : 0.000540 pz : -0.000702 p : 0.002009 px : -0.000337 py : 0.003048 dz2 : 0.000003 d : 0.000124 dxz : 0.000038 dyz : 0.000011 dx2y2 : 0.000025 dxy : 0.000047 10 C s : 0.001663 s : 0.001663 pz : 0.002245 p : 0.005663 px : 0.002022 py : 0.001396 dz2 : -0.000032 d : -0.000018 dxz : -0.000001 dyz : 0.000013 dx2y2 : -0.000005 dxy : 0.000008 11 N s : -0.007376 s : -0.007376 pz : -0.002587 p : -0.008093 px : -0.004363 py : -0.001143 dz2 : 0.000156 d : 0.001090 dxz : 0.000060 dyz : 0.000845 dx2y2 : -0.000023 dxy : 0.000052 f0 : 0.000004 f : 0.000039 f+1 : 0.000002 f-1 : 0.000012 f+2 : 0.000012 f-2 : 0.000003 f+3 : 0.000004 f-3 : 0.000002 12 C s : 0.048566 s : 0.048566 pz : 0.012666 p : 0.052863 px : 0.008505 py : 0.031692 dz2 : 0.000892 d : -0.000217 dxz : -0.000227 dyz : -0.000781 dx2y2 : 0.000027 dxy : -0.000128 f0 : 0.000149 f : 0.000374 f+1 : -0.000003 f-1 : 0.000161 f+2 : 0.000085 f-2 : -0.000014 f+3 : -0.000001 f-3 : -0.000003 13 N s : -0.006152 s : -0.006152 pz : -0.001304 p : -0.006021 px : -0.003833 py : -0.000884 dz2 : 0.000083 d : 0.001492 dxz : 0.000112 dyz : 0.001300 dx2y2 : -0.000014 dxy : 0.000010 f0 : 0.000005 f : 0.000070 f+1 : 0.000010 f-1 : 0.000045 f+2 : 0.000005 f-2 : -0.000000 f+3 : 0.000003 f-3 : 0.000002 14 C s : 0.000672 s : 0.000672 pz : 0.000250 p : 0.001820 px : -0.000570 py : 0.002140 dz2 : 0.000042 d : 0.000084 dxz : 0.000007 dyz : 0.000074 dx2y2 : -0.000003 dxy : -0.000035 15 C s : 0.001090 s : 0.001090 pz : 0.002042 p : 0.003495 px : 0.000342 py : 0.001111 dz2 : 0.000007 d : -0.000005 dxz : -0.000049 dyz : 0.000015 dx2y2 : 0.000015 dxy : 0.000005 16 Cos : 0.048024 s : 0.048024 pz : 0.043987 p : 0.119917 px : 0.018236 py : 0.057694 dz2 : 0.348427 d : 2.360489 dxz : 0.351073 dyz : 0.546553 dx2y2 : 0.736365 dxy : 0.378072 f0 : 0.000013 f : -0.000098 f+1 : 0.000004 f-1 : -0.000051 f+2 : -0.000033 f-2 : 0.000009 f+3 : 0.000002 f-3 : -0.000041 g0 : 0.000002 g : 0.000017 g+1 : 0.000002 g-1 : 0.000003 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000003 g+4 : 0.000003 g-4 : 0.000003 17 O s : 0.007138 s : 0.007138 pz : 0.026653 p : 0.165226 px : 0.062895 py : 0.075678 dz2 : 0.000233 d : 0.001115 dxz : 0.000001 dyz : 0.000105 dx2y2 : 0.000285 dxy : 0.000492 f0 : 0.000019 f : 0.000079 f+1 : 0.000005 f-1 : 0.000026 f+2 : 0.000013 f-2 : 0.000004 f+3 : 0.000005 f-3 : 0.000007 18 C s : -0.000489 s : -0.000489 pz : 0.000062 p : -0.000014 px : 0.000001 py : -0.000076 dz2 : 0.000003 d : 0.000000 dxz : 0.000001 dyz : -0.000013 dx2y2 : 0.000009 dxy : 0.000000 19 C s : 0.000064 s : 0.000064 pz : 0.000011 p : 0.000135 px : 0.000104 py : 0.000020 dz2 : -0.000000 d : 0.000001 dxz : 0.000002 dyz : -0.000000 dx2y2 : 0.000001 dxy : -0.000002 20 C s : 0.000231 s : 0.000231 pz : 0.000003 p : 0.000369 px : 0.000244 py : 0.000122 dz2 : 0.000000 d : 0.000015 dxz : 0.000001 dyz : 0.000003 dx2y2 : -0.000004 dxy : 0.000015 21 C s : 0.000455 s : 0.000455 pz : 0.000024 p : 0.002331 px : 0.002075 py : 0.000232 dz2 : 0.000000 d : 0.000006 dxz : -0.000002 dyz : -0.000001 dx2y2 : -0.000003 dxy : 0.000012 22 C s : -0.000521 s : -0.000521 pz : -0.000000 p : -0.000003 px : 0.000005 py : -0.000007 dz2 : 0.000001 d : -0.000007 dxz : 0.000001 dyz : -0.000009 dx2y2 : 0.000005 dxy : -0.000006 23 C s : 0.000076 s : 0.000076 pz : 0.000045 p : 0.000158 px : 0.000092 py : 0.000021 dz2 : -0.000000 d : -0.000000 dxz : 0.000002 dyz : -0.000001 dx2y2 : 0.000001 dxy : -0.000002 24 C s : 0.000331 s : 0.000331 pz : 0.000240 p : 0.002030 px : 0.001473 py : 0.000316 dz2 : -0.000000 d : 0.000004 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000001 dxy : 0.000007 25 C s : 0.000390 s : 0.000390 pz : 0.000143 p : 0.000484 px : 0.000222 py : 0.000119 dz2 : 0.000001 d : 0.000020 dxz : -0.000000 dyz : 0.000010 dx2y2 : -0.000001 dxy : 0.000011 26 C s : -0.000457 s : -0.000457 pz : 0.000011 p : 0.000330 px : 0.000118 py : 0.000201 dz2 : -0.000002 d : -0.000031 dxz : -0.000007 dyz : 0.000005 dx2y2 : -0.000003 dxy : -0.000024 27 C s : -0.000026 s : -0.000026 pz : 0.000444 p : 0.000639 px : -0.000012 py : 0.000207 dz2 : -0.000000 d : 0.000015 dxz : 0.000001 dyz : 0.000015 dx2y2 : -0.000000 dxy : -0.000000 28 C s : 0.000026 s : 0.000026 pz : 0.000282 p : 0.000380 px : -0.000058 py : 0.000157 dz2 : 0.000001 d : 0.000007 dxz : -0.000001 dyz : 0.000007 dx2y2 : -0.000001 dxy : 0.000001 29 C s : 0.000055 s : 0.000055 pz : 0.000047 p : 0.000058 px : 0.000008 py : 0.000003 dz2 : 0.000002 d : -0.000001 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000001 30 H s : 0.000006 s : 0.000006 pz : -0.000000 p : 0.000000 px : -0.000000 py : 0.000001 31 H s : -0.000020 s : -0.000020 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 32 H s : -0.000042 s : -0.000042 pz : -0.000000 p : 0.000001 px : 0.000001 py : 0.000001 33 H s : 0.000180 s : 0.000180 pz : 0.000002 p : 0.000005 px : 0.000001 py : 0.000002 34 H s : -0.001573 s : -0.001573 pz : -0.000004 p : 0.000085 px : 0.000010 py : 0.000079 35 H s : -0.000086 s : -0.000086 pz : 0.000001 p : 0.000010 px : 0.000009 py : 0.000000 36 H s : -0.002233 s : -0.002233 pz : 0.000037 p : 0.000219 px : 0.000116 py : 0.000066 37 H s : -0.000011 s : -0.000011 pz : 0.000000 p : 0.000021 px : 0.000018 py : 0.000003 38 H s : -0.000022 s : -0.000022 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 39 H s : 0.000006 s : 0.000006 pz : -0.000000 p : 0.000000 px : 0.000000 py : -0.000000 40 H s : 0.000011 s : 0.000011 pz : 0.000000 p : 0.000001 px : 0.000000 py : 0.000000 41 H s : -0.000040 s : -0.000040 pz : 0.000004 p : 0.000009 px : 0.000005 py : 0.000000 42 H s : 0.000001 s : 0.000001 pz : 0.000002 p : 0.000017 px : 0.000010 py : 0.000005 43 H s : -0.000073 s : -0.000073 pz : 0.000000 p : 0.000003 px : 0.000002 py : 0.000001 44 H s : 0.000192 s : 0.000192 pz : 0.000005 p : 0.000008 px : -0.000000 py : 0.000003 45 H s : -0.002387 s : -0.002387 pz : -0.000010 p : 0.000091 px : 0.000043 py : 0.000058 46 H s : 0.000130 s : 0.000130 pz : 0.000004 p : 0.000008 px : 0.000001 py : 0.000003 47 H s : -0.000011 s : -0.000011 pz : 0.000000 p : 0.000001 px : -0.000000 py : 0.000001 48 H s : 0.000115 s : 0.000115 pz : 0.000001 p : 0.000005 px : 0.000001 py : 0.000004 49 H s : -0.000851 s : -0.000851 pz : 0.000045 p : 0.000075 px : -0.000005 py : 0.000035 50 H s : -0.000003 s : -0.000003 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 51 H s : -0.000017 s : -0.000017 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 52 H s : 0.000020 s : 0.000020 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 53 H s : 0.000009 s : 0.000009 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 54 H s : 0.000011 s : 0.000011 pz : 0.000002 p : 0.000001 px : -0.000001 py : 0.000000 55 H s : -0.001967 s : -0.001967 pz : 0.000081 p : 0.000177 px : 0.000065 py : 0.000031 56 C s : -0.000189 s : -0.000189 pz : -0.000009 p : -0.000155 px : -0.000025 py : -0.000121 dz2 : -0.000000 d : 0.000012 dxz : 0.000000 dyz : 0.000007 dx2y2 : 0.000000 dxy : 0.000005 57 C s : 0.000013 s : 0.000013 pz : 0.000041 p : 0.000101 px : 0.000056 py : 0.000003 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000001 dxy : -0.000000 58 C s : -0.000005 s : -0.000005 pz : -0.000010 p : -0.000025 px : -0.000021 py : 0.000006 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 59 C s : 0.000008 s : 0.000008 pz : 0.000017 p : 0.000049 px : 0.000030 py : 0.000003 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 60 C s : -0.000005 s : -0.000005 pz : -0.000012 p : -0.000026 px : -0.000020 py : 0.000006 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 61 C s : 0.000011 s : 0.000011 pz : 0.000044 p : 0.000106 px : 0.000055 py : 0.000007 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 62 H s : -0.000005 s : -0.000005 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 63 H s : 0.000005 s : 0.000005 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 64 H s : -0.000001 s : -0.000001 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 65 H s : 0.000005 s : 0.000005 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 66 H s : -0.000003 s : -0.000003 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 67 H s : 0.001628 s : 0.001628 pz : -0.000006 p : 0.000013 px : -0.000015 py : 0.000033 68 H s : 0.000763 s : 0.000763 pz : 0.000006 p : 0.000020 px : 0.000019 py : -0.000005 69 H s : 0.001798 s : 0.001798 pz : -0.000016 p : 0.000005 px : -0.000015 py : 0.000035 70 H s : 0.000644 s : 0.000644 pz : 0.000013 p : 0.000029 px : 0.000021 py : -0.000004 71 H s : 0.001698 s : 0.001698 pz : -0.000013 p : 0.000005 px : -0.000007 py : 0.000025 72 H s : 0.000903 s : 0.000903 pz : 0.000022 p : 0.000013 px : -0.000002 py : -0.000007 73 H s : -0.000881 s : -0.000881 pz : 0.000037 p : 0.000081 px : 0.000009 py : 0.000035 74 H s : -0.001351 s : -0.001351 pz : 0.000439 p : 0.001543 px : 0.000624 py : 0.000479 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 C : -0.384442 0.074563 1 N : -0.308798 0.009892 2 C : 0.234353 0.002616 3 C : 0.259086 0.003225 4 N : -0.205324 0.004674 5 B : 0.224249 0.002433 6 N : -0.199614 0.004467 7 C : -0.388789 0.080570 8 N : -0.308001 0.010791 9 C : 0.230787 0.001926 10 C : 0.265014 0.004112 11 N : -0.206435 0.003260 12 C : -0.378935 0.077604 13 N : -0.307081 0.007893 14 C : 0.233623 0.001822 15 C : 0.257801 0.002512 16 Co: -0.435300 2.514106 17 O : -0.405147 0.174009 18 C : 0.187877 0.000561 19 C : -0.039525 0.000135 20 C : -0.020292 0.000200 21 C : -0.019895 0.001863 22 C : 0.188826 0.000572 23 C : -0.039923 0.000170 24 C : -0.020600 0.001578 25 C : -0.021138 0.000321 26 C : 0.188600 0.000621 27 C : -0.018218 0.000502 28 C : -0.020066 0.000247 29 C : -0.040342 0.000064 30 H : 0.036867 0.000015 31 H : 0.030644 -0.000006 32 H : 0.031846 -0.000012 33 H : 0.028756 0.000165 34 H : 0.067629 -0.000111 35 H : 0.032785 -0.000002 36 H : 0.054867 0.000592 37 H : 0.029848 0.000097 38 H : 0.030101 -0.000010 39 H : 0.033169 0.000013 40 H : 0.036609 0.000018 41 H : 0.032870 0.000010 42 H : 0.029885 0.000078 43 H : 0.034154 -0.000006 44 H : 0.028316 0.000187 45 H : 0.068740 -0.000134 46 H : 0.029166 0.000149 47 H : 0.030194 0.000002 48 H : 0.029839 0.000106 49 H : 0.066248 -0.000087 50 H : 0.031103 0.000004 51 H : 0.028732 -0.000007 52 H : 0.036501 0.000022 53 H : 0.031395 0.000015 54 H : 0.028185 0.000000 55 H : 0.049217 0.000445 56 C : -0.009111 -0.000113 57 C : -0.024223 0.000107 58 C : -0.037446 -0.000014 59 C : -0.036728 0.000042 60 C : -0.037250 -0.000014 61 C : -0.023857 0.000114 62 H : 0.032920 0.000000 63 H : 0.028734 0.000002 64 H : 0.029435 0.000001 65 H : 0.029531 0.000002 66 H : 0.033072 0.000002 67 H : 0.043482 0.001135 68 H : 0.048090 0.000547 69 H : 0.042931 0.001214 70 H : 0.052632 0.000517 71 H : 0.042950 0.001135 72 H : 0.047099 0.000598 73 H : 0.070420 -0.000067 74 H : 0.197303 0.005938 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 C s : 2.870857 s : 2.870857 pz : 0.816609 p : 2.846973 px : 1.027255 py : 1.003109 dz2 : 0.058939 d : 0.566721 dxz : 0.088512 dyz : 0.093473 dx2y2 : 0.176331 dxy : 0.149466 f0 : 0.007196 f : 0.099892 f+1 : 0.008099 f-1 : 0.006698 f+2 : 0.021813 f-2 : 0.004016 f+3 : 0.030040 f-3 : 0.022029 1 N s : 3.050109 s : 3.050109 pz : 1.370571 p : 3.880692 px : 1.277866 py : 1.232256 dz2 : 0.027198 d : 0.351993 dxz : 0.049621 dyz : 0.050802 dx2y2 : 0.105389 dxy : 0.118982 f0 : 0.002060 f : 0.026004 f+1 : 0.001942 f-1 : 0.002688 f+2 : 0.002998 f-2 : 0.003454 f+3 : 0.005360 f-3 : 0.007502 2 C s : 2.761045 s : 2.761045 pz : 1.025761 p : 2.892505 px : 0.964877 py : 0.901867 dz2 : 0.007418 d : 0.112097 dxz : 0.006682 dyz : 0.023843 dx2y2 : 0.033979 dxy : 0.040175 3 C s : 2.756122 s : 2.756122 pz : 0.992223 p : 2.870139 px : 0.886524 py : 0.991392 dz2 : 0.009008 d : 0.114653 dxz : 0.021792 dyz : 0.007230 dx2y2 : 0.036594 dxy : 0.040028 4 N s : 3.048441 s : 3.048441 pz : 1.313471 p : 3.842767 px : 1.254890 py : 1.274407 dz2 : 0.023122 d : 0.291139 dxz : 0.038884 dyz : 0.043267 dx2y2 : 0.082928 dxy : 0.102938 f0 : 0.001604 f : 0.022978 f+1 : 0.002206 f-1 : 0.001837 f+2 : 0.004149 f-2 : 0.001409 f+3 : 0.008593 f-3 : 0.003179 5 B s : 2.492206 s : 2.492206 pz : 0.603445 p : 1.960639 px : 0.600059 py : 0.757135 dz2 : 0.084965 d : 0.322907 dxz : 0.070461 dyz : 0.042113 dx2y2 : 0.071234 dxy : 0.054134 6 N s : 3.045792 s : 3.045792 pz : 1.289852 p : 3.838495 px : 1.285545 py : 1.263098 dz2 : 0.040377 d : 0.292494 dxz : 0.034979 dyz : 0.067932 dx2y2 : 0.065871 dxy : 0.083336 f0 : 0.002652 f : 0.022832 f+1 : 0.002820 f-1 : 0.002121 f+2 : 0.003962 f-2 : 0.003149 f+3 : 0.004015 f-3 : 0.004113 7 C s : 2.865631 s : 2.865631 pz : 0.894137 p : 2.844244 px : 0.909844 py : 1.040263 dz2 : 0.095990 d : 0.577852 dxz : 0.096238 dyz : 0.104886 dx2y2 : 0.151769 dxy : 0.128968 f0 : 0.011736 f : 0.101062 f+1 : 0.013353 f-1 : 0.007330 f+2 : 0.017832 f-2 : 0.011578 f+3 : 0.019315 f-3 : 0.019918 8 N s : 3.048732 s : 3.048732 pz : 1.336698 p : 3.881681 px : 1.309970 py : 1.235013 dz2 : 0.054421 d : 0.351587 dxz : 0.039854 dyz : 0.076755 dx2y2 : 0.079356 dxy : 0.101201 f0 : 0.002713 f : 0.026000 f+1 : 0.001820 f-1 : 0.003773 f+2 : 0.003171 f-2 : 0.004234 f+3 : 0.003754 f-3 : 0.006535 9 C s : 2.761029 s : 2.761029 pz : 1.004290 p : 2.896411 px : 1.010412 py : 0.881710 dz2 : 0.009410 d : 0.111773 dxz : 0.013305 dyz : 0.029290 dx2y2 : 0.028762 dxy : 0.031006 10 C s : 2.757419 s : 2.757419 pz : 0.946359 p : 2.863575 px : 0.942427 py : 0.974789 dz2 : 0.020623 d : 0.113992 dxz : 0.017396 dyz : 0.019515 dx2y2 : 0.028965 dxy : 0.027492 11 N s : 3.047239 s : 3.047239 pz : 1.266552 p : 3.844879 px : 1.317194 py : 1.261133 dz2 : 0.070217 d : 0.291327 dxz : 0.035583 dyz : 0.099167 dx2y2 : 0.041207 dxy : 0.045153 f0 : 0.004911 f : 0.022990 f+1 : 0.002340 f-1 : 0.005693 f+2 : 0.003444 f-2 : 0.003051 f+3 : 0.001664 f-3 : 0.001888 12 C s : 2.869305 s : 2.869305 pz : 0.983827 p : 2.841971 px : 0.808778 py : 1.049366 dz2 : 0.158183 d : 0.567719 dxz : 0.103892 dyz : 0.152375 dx2y2 : 0.073897 dxy : 0.079371 f0 : 0.021209 f : 0.099939 f+1 : 0.017339 f-1 : 0.027089 f+2 : 0.009046 f-2 : 0.004514 f+3 : 0.010988 f-3 : 0.009755 13 N s : 3.050312 s : 3.050312 pz : 1.271436 p : 3.879466 px : 1.368052 py : 1.239978 dz2 : 0.078778 d : 0.351321 dxz : 0.049069 dyz : 0.124320 dx2y2 : 0.046078 dxy : 0.053077 f0 : 0.002977 f : 0.025981 f+1 : 0.002798 f-1 : 0.008557 f+2 : 0.002486 f-2 : 0.002088 f+3 : 0.003600 f-3 : 0.003475 14 C s : 2.760966 s : 2.760966 pz : 0.992789 p : 2.893348 px : 1.020156 py : 0.880403 dz2 : 0.027992 d : 0.112062 dxz : 0.007375 dyz : 0.036998 dx2y2 : 0.018320 dxy : 0.021377 15 C s : 2.755910 s : 2.755910 pz : 0.909576 p : 2.871556 px : 0.994999 py : 0.966980 dz2 : 0.031462 d : 0.114733 dxz : 0.024361 dyz : 0.040127 dx2y2 : 0.011723 dxy : 0.007060 16 Cos : 6.321025 s : 6.321025 pz : 4.342463 p : 13.004655 px : 4.356233 py : 4.305959 dz2 : 1.683255 d : 8.099506 dxz : 1.691844 dyz : 1.606828 dx2y2 : 1.367443 dxy : 1.750136 f0 : 0.001021 f : 0.010044 f+1 : 0.000498 f-1 : 0.001871 f+2 : 0.001231 f-2 : 0.001842 f+3 : 0.001230 f-3 : 0.002350 g0 : 0.000005 g : 0.000070 g+1 : 0.000004 g-1 : 0.000008 g+2 : 0.000009 g-2 : 0.000004 g+3 : 0.000005 g-3 : 0.000011 g+4 : 0.000013 g-4 : 0.000010 17 O s : 3.511053 s : 3.511053 pz : 1.544626 p : 4.850555 px : 1.756767 py : 1.549162 dz2 : 0.009410 d : 0.040066 dxz : 0.001274 dyz : 0.019439 dx2y2 : 0.006016 dxy : 0.003927 f0 : 0.000151 f : 0.003472 f+1 : 0.000026 f-1 : 0.001889 f+2 : 0.000853 f-2 : 0.000081 f+3 : 0.000199 f-3 : 0.000273 18 C s : 2.780152 s : 2.780152 pz : 1.040934 p : 2.892079 px : 1.002091 py : 0.849054 dz2 : 0.028100 d : 0.139893 dxz : 0.022632 dyz : 0.031500 dx2y2 : 0.034706 dxy : 0.022954 19 C s : 2.841365 s : 2.841365 pz : 1.057568 p : 3.128772 px : 1.004974 py : 1.066229 dz2 : 0.013794 d : 0.069388 dxz : 0.015626 dyz : 0.011445 dx2y2 : 0.018442 dxy : 0.010081 20 C s : 2.838550 s : 2.838550 pz : 1.003404 p : 3.113990 px : 1.075937 py : 1.034649 dz2 : 0.016800 d : 0.067752 dxz : 0.012330 dyz : 0.014719 dx2y2 : 0.014991 dxy : 0.008912 21 C s : 2.838846 s : 2.838846 pz : 1.023727 p : 3.112376 px : 1.050968 py : 1.037681 dz2 : 0.017998 d : 0.068673 dxz : 0.010268 dyz : 0.013362 dx2y2 : 0.018951 dxy : 0.008094 22 C s : 2.779789 s : 2.779789 pz : 1.028851 p : 2.891278 px : 0.981654 py : 0.880773 dz2 : 0.022674 d : 0.140106 dxz : 0.030617 dyz : 0.029773 dx2y2 : 0.023624 dxy : 0.033418 23 C s : 2.841298 s : 2.841298 pz : 1.042601 p : 3.129358 px : 1.021756 py : 1.065000 dz2 : 0.013942 d : 0.069267 dxz : 0.016459 dyz : 0.012167 dx2y2 : 0.009537 dxy : 0.017162 24 C s : 2.839327 s : 2.839327 pz : 1.041229 p : 3.112487 px : 1.039457 py : 1.031801 dz2 : 0.011382 d : 0.068787 dxz : 0.017418 dyz : 0.012999 dx2y2 : 0.010821 dxy : 0.016167 25 C s : 2.838327 s : 2.838327 pz : 1.014683 p : 3.115151 px : 1.060761 py : 1.039708 dz2 : 0.011694 d : 0.067659 dxz : 0.018603 dyz : 0.014669 dx2y2 : 0.006866 dxy : 0.015827 26 C s : 2.780484 s : 2.780484 pz : 0.957057 p : 2.891014 px : 1.038034 py : 0.895922 dz2 : 0.031357 d : 0.139902 dxz : 0.017928 dyz : 0.031188 dx2y2 : 0.024887 dxy : 0.034543 27 C s : 2.837513 s : 2.837513 pz : 1.070420 p : 3.112791 px : 1.001019 py : 1.041352 dz2 : 0.016734 d : 0.067914 dxz : 0.006645 dyz : 0.013931 dx2y2 : 0.011412 dxy : 0.019193 28 C s : 2.838315 s : 2.838315 pz : 1.072816 p : 3.113651 px : 1.015326 py : 1.025509 dz2 : 0.015763 d : 0.068099 dxz : 0.006028 dyz : 0.015301 dx2y2 : 0.012821 dxy : 0.018185 29 C s : 2.841825 s : 2.841825 pz : 1.005592 p : 3.129062 px : 1.060721 py : 1.062749 dz2 : 0.017962 d : 0.069456 dxz : 0.011216 dyz : 0.015199 dx2y2 : 0.008179 dxy : 0.016901 30 H s : 0.896259 s : 0.896259 pz : 0.012984 p : 0.066874 px : 0.015793 py : 0.038097 31 H s : 0.902116 s : 0.902116 pz : 0.035146 p : 0.067240 px : 0.013588 py : 0.018506 32 H s : 0.901489 s : 0.901489 pz : 0.028006 p : 0.066665 px : 0.019800 py : 0.018858 33 H s : 0.904209 s : 0.904209 pz : 0.012684 p : 0.067035 px : 0.017304 py : 0.037047 34 H s : 0.857203 s : 0.857203 pz : 0.014153 p : 0.075168 px : 0.048282 py : 0.012733 35 H s : 0.900707 s : 0.900707 pz : 0.034971 p : 0.066508 px : 0.013331 py : 0.018206 36 H s : 0.874572 s : 0.874572 pz : 0.014777 p : 0.070561 px : 0.042914 py : 0.012871 37 H s : 0.903257 s : 0.903257 pz : 0.012975 p : 0.066895 px : 0.015731 py : 0.038189 38 H s : 0.902469 s : 0.902469 pz : 0.035688 p : 0.067430 px : 0.014195 py : 0.017548 39 H s : 0.899671 s : 0.899671 pz : 0.018827 p : 0.067160 px : 0.025586 py : 0.022748 40 H s : 0.896497 s : 0.896497 pz : 0.013818 p : 0.066894 px : 0.019140 py : 0.033935 41 H s : 0.900621 s : 0.900621 pz : 0.033484 p : 0.066509 px : 0.015474 py : 0.017550 42 H s : 0.903143 s : 0.903143 pz : 0.014287 p : 0.066972 px : 0.017982 py : 0.034703 43 H s : 0.899135 s : 0.899135 pz : 0.021268 p : 0.066711 px : 0.023092 py : 0.022351 44 H s : 0.904599 s : 0.904599 pz : 0.013789 p : 0.067086 px : 0.019972 py : 0.033324 45 H s : 0.855810 s : 0.855810 pz : 0.023648 p : 0.075450 px : 0.037663 py : 0.014139 46 H s : 0.903969 s : 0.903969 pz : 0.021423 p : 0.066865 px : 0.013753 py : 0.031689 47 H s : 0.903318 s : 0.903318 pz : 0.013726 p : 0.066488 px : 0.029105 py : 0.023657 48 H s : 0.903230 s : 0.903230 pz : 0.021829 p : 0.066931 px : 0.012952 py : 0.032151 49 H s : 0.861086 s : 0.861086 pz : 0.044860 p : 0.072666 px : 0.012283 py : 0.015523 50 H s : 0.901788 s : 0.901788 pz : 0.013693 p : 0.067109 px : 0.028460 py : 0.024956 51 H s : 0.903966 s : 0.903966 pz : 0.017111 p : 0.067302 px : 0.033408 py : 0.016783 52 H s : 0.896665 s : 0.896665 pz : 0.021044 p : 0.066834 px : 0.013967 py : 0.031823 53 H s : 0.901324 s : 0.901324 pz : 0.026498 p : 0.067281 px : 0.022634 py : 0.018148 54 H s : 0.905485 s : 0.905485 pz : 0.015253 p : 0.066330 px : 0.033964 py : 0.017112 55 H s : 0.881158 s : 0.881158 pz : 0.022219 p : 0.069624 px : 0.033660 py : 0.013746 56 C s : 2.867452 s : 2.867452 pz : 1.013626 p : 3.056315 px : 0.963586 py : 1.079104 dz2 : 0.018540 d : 0.085343 dxz : 0.015252 dyz : 0.022123 dx2y2 : 0.013545 dxy : 0.015883 57 C s : 2.858793 s : 2.858793 pz : 1.032078 p : 3.073657 px : 0.993609 py : 1.047970 dz2 : 0.016359 d : 0.091774 dxz : 0.012101 dyz : 0.029807 dx2y2 : 0.016292 dxy : 0.017215 58 C s : 2.863073 s : 2.863073 pz : 1.018799 p : 3.083590 px : 0.998394 py : 1.066398 dz2 : 0.015514 d : 0.090782 dxz : 0.010505 dyz : 0.025324 dx2y2 : 0.019492 dxy : 0.019947 59 C s : 2.863452 s : 2.863452 pz : 1.038275 p : 3.082703 px : 1.006964 py : 1.037464 dz2 : 0.020451 d : 0.090573 dxz : 0.015874 dyz : 0.022475 dx2y2 : 0.018580 dxy : 0.013193 60 C s : 2.863159 s : 2.863159 pz : 1.027032 p : 3.083368 px : 0.998551 py : 1.057786 dz2 : 0.016474 d : 0.090722 dxz : 0.012272 dyz : 0.027124 dx2y2 : 0.016272 dxy : 0.018579 61 C s : 2.858831 s : 2.858831 pz : 1.018219 p : 3.073246 px : 1.000480 py : 1.054547 dz2 : 0.014902 d : 0.091779 dxz : 0.011709 dyz : 0.023150 dx2y2 : 0.021827 dxy : 0.020193 62 H s : 0.896863 s : 0.896863 pz : 0.023809 p : 0.070217 px : 0.022021 py : 0.024387 63 H s : 0.903323 s : 0.903323 pz : 0.032778 p : 0.067943 px : 0.020261 py : 0.014904 64 H s : 0.902534 s : 0.902534 pz : 0.014159 p : 0.068031 px : 0.013425 py : 0.040447 65 H s : 0.902457 s : 0.902457 pz : 0.022059 p : 0.068012 px : 0.022766 py : 0.023187 66 H s : 0.896498 s : 0.896498 pz : 0.032441 p : 0.070430 px : 0.022419 py : 0.015571 67 H s : 0.882838 s : 0.882838 pz : 0.020210 p : 0.073680 px : 0.042852 py : 0.010618 68 H s : 0.878879 s : 0.878879 pz : 0.017435 p : 0.073031 px : 0.011542 py : 0.044055 69 H s : 0.883512 s : 0.883512 pz : 0.028632 p : 0.073557 px : 0.033403 py : 0.011522 70 H s : 0.874046 s : 0.874046 pz : 0.015153 p : 0.073322 px : 0.013420 py : 0.044750 71 H s : 0.883560 s : 0.883560 pz : 0.042483 p : 0.073490 px : 0.018666 py : 0.012342 72 H s : 0.879761 s : 0.879761 pz : 0.010546 p : 0.073141 px : 0.019279 py : 0.043315 73 H s : 0.856255 s : 0.856255 pz : 0.045440 p : 0.073325 px : 0.012648 py : 0.015237 74 H s : 0.634283 s : 0.634283 pz : 0.070856 p : 0.168414 px : 0.046278 py : 0.051281 SPIN 0 C s : 0.016297 s : 0.016297 pz : 0.003747 p : 0.043406 px : 0.017650 py : 0.022009 dz2 : 0.001494 d : 0.012440 dxz : 0.002532 dyz : 0.000993 dx2y2 : 0.006091 dxy : 0.001330 f0 : 0.000030 f : 0.002421 f+1 : 0.000019 f-1 : 0.000034 f+2 : 0.000185 f-2 : 0.000411 f+3 : 0.000460 f-3 : 0.001283 1 N s : 0.001747 s : 0.001747 pz : -0.000963 p : 0.003259 px : 0.004185 py : 0.000038 dz2 : 0.000115 d : 0.004610 dxz : 0.000339 dyz : 0.000163 dx2y2 : 0.001532 dxy : 0.002461 f0 : 0.000002 f : 0.000276 f+1 : 0.000005 f-1 : 0.000003 f+2 : 0.000016 f-2 : 0.000009 f+3 : 0.000159 f-3 : 0.000081 2 C s : 0.000759 s : 0.000759 pz : -0.000270 p : 0.001450 px : 0.000648 py : 0.001072 dz2 : 0.000067 d : 0.000406 dxz : 0.000014 dyz : -0.000021 dx2y2 : 0.000152 dxy : 0.000194 3 C s : 0.000705 s : 0.000705 pz : 0.000923 p : 0.002417 px : 0.001211 py : 0.000283 dz2 : 0.000061 d : 0.000103 dxz : -0.000060 dyz : 0.000004 dx2y2 : -0.000016 dxy : 0.000113 4 N s : 0.000797 s : 0.000797 pz : -0.001297 p : 0.000332 px : -0.000015 py : 0.001644 dz2 : 0.000171 d : 0.003360 dxz : 0.000117 dyz : 0.000111 dx2y2 : 0.000174 dxy : 0.002787 f0 : -0.000005 f : 0.000186 f+1 : 0.000002 f-1 : 0.000008 f+2 : 0.000010 f-2 : 0.000007 f+3 : 0.000144 f-3 : 0.000020 5 B s : 0.000372 s : 0.000372 pz : 0.000949 p : 0.002557 px : 0.000866 py : 0.000742 dz2 : -0.000107 d : -0.000496 dxz : -0.000379 dyz : -0.000027 dx2y2 : 0.000073 dxy : -0.000057 6 N s : 0.001277 s : 0.001277 pz : -0.001472 p : -0.000826 px : -0.001103 py : 0.001750 dz2 : 0.000140 d : 0.003806 dxz : 0.000121 dyz : 0.001344 dx2y2 : 0.000773 dxy : 0.001428 f0 : 0.000015 f : 0.000210 f+1 : 0.000012 f-1 : 0.000008 f+2 : 0.000020 f-2 : 0.000052 f+3 : 0.000040 f-3 : 0.000062 7 C s : 0.018026 s : 0.018026 pz : 0.009813 p : 0.047973 px : 0.007746 py : 0.030415 dz2 : -0.000632 d : 0.011888 dxz : 0.008022 dyz : 0.000839 dx2y2 : 0.003686 dxy : -0.000027 f0 : 0.000034 f : 0.002684 f+1 : 0.000150 f-1 : 0.000190 f+2 : 0.000425 f-2 : 0.000900 f+3 : 0.000740 f-3 : 0.000245 8 N s : 0.001999 s : 0.001999 pz : 0.000506 p : 0.003352 px : 0.002909 py : -0.000064 dz2 : 0.000284 d : 0.005129 dxz : 0.000643 dyz : 0.001555 dx2y2 : 0.000147 dxy : 0.002500 f0 : 0.000020 f : 0.000310 f+1 : 0.000020 f-1 : 0.000014 f+2 : 0.000028 f-2 : 0.000076 f+3 : 0.000018 f-3 : 0.000135 9 C s : 0.000771 s : 0.000771 pz : -0.000629 p : 0.000706 px : -0.000260 py : 0.001595 dz2 : -0.000000 d : 0.000449 dxz : 0.000138 dyz : 0.000099 dx2y2 : 0.000048 dxy : 0.000164 10 C s : 0.000826 s : 0.000826 pz : 0.001359 p : 0.003265 px : 0.001208 py : 0.000698 dz2 : -0.000071 d : 0.000021 dxz : 0.000009 dyz : 0.000066 dx2y2 : -0.000016 dxy : 0.000033 11 N s : 0.000689 s : 0.000689 pz : -0.000037 p : -0.001384 px : -0.003162 py : 0.001815 dz2 : 0.000583 d : 0.003747 dxz : 0.000151 dyz : 0.002091 dx2y2 : 0.000625 dxy : 0.000296 f0 : 0.000030 f : 0.000209 f+1 : 0.000009 f-1 : 0.000115 f+2 : 0.000035 f-2 : 0.000013 f+3 : 0.000004 f-3 : 0.000003 12 C s : 0.017891 s : 0.017891 pz : 0.010737 p : 0.047093 px : 0.007894 py : 0.028463 dz2 : 0.009137 d : 0.010247 dxz : -0.001085 dyz : 0.000336 dx2y2 : 0.001778 dxy : 0.000079 f0 : 0.000744 f : 0.002373 f+1 : 0.000064 f-1 : 0.000935 f+2 : 0.000712 f-2 : -0.000054 f+3 : -0.000008 f-3 : -0.000020 13 N s : 0.001619 s : 0.001619 pz : 0.004070 p : 0.001112 px : -0.002722 py : -0.000236 dz2 : 0.000398 d : 0.004863 dxz : 0.000457 dyz : 0.003998 dx2y2 : 0.000014 dxy : -0.000003 f0 : 0.000014 f : 0.000298 f+1 : 0.000038 f-1 : 0.000216 f+2 : 0.000012 f-2 : -0.000001 f+3 : 0.000004 f-3 : 0.000016 14 C s : 0.000779 s : 0.000779 pz : 0.000178 p : 0.000728 px : -0.000569 py : 0.001119 dz2 : 0.000090 d : 0.000315 dxz : 0.000021 dyz : 0.000262 dx2y2 : 0.000014 dxy : -0.000072 15 C s : 0.000714 s : 0.000714 pz : 0.000973 p : 0.001756 px : 0.000228 py : 0.000555 dz2 : -0.000023 d : 0.000041 dxz : -0.000107 dyz : 0.000081 dx2y2 : 0.000072 dxy : 0.000018 16 Cos : 0.011490 s : 0.011490 pz : 0.073772 p : 0.177012 px : 0.058739 py : 0.044501 dz2 : 0.338296 d : 2.325292 dxz : 0.344220 dyz : 0.538929 dx2y2 : 0.715457 dxy : 0.388390 f0 : 0.000038 f : 0.000299 f+1 : 0.000021 f-1 : 0.000069 f+2 : -0.000055 f-2 : 0.000162 f+3 : 0.000031 f-3 : 0.000032 g0 : 0.000001 g : 0.000013 g+1 : 0.000001 g-1 : 0.000002 g+2 : 0.000002 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000002 g+4 : 0.000002 g-4 : 0.000002 17 O s : 0.005850 s : 0.005850 pz : 0.027535 p : 0.161024 px : 0.062226 py : 0.071263 dz2 : 0.000500 d : 0.006713 dxz : 0.000033 dyz : 0.001997 dx2y2 : 0.002040 dxy : 0.002143 f0 : 0.000026 f : 0.000423 f+1 : 0.000008 f-1 : 0.000155 f+2 : 0.000043 f-2 : 0.000004 f+3 : 0.000101 f-3 : 0.000086 18 C s : 0.000278 s : 0.000278 pz : 0.000037 p : 0.000282 px : 0.000094 py : 0.000151 dz2 : 0.000007 d : -0.000000 dxz : -0.000002 dyz : -0.000020 dx2y2 : 0.000022 dxy : -0.000006 19 C s : 0.000028 s : 0.000028 pz : 0.000006 p : 0.000103 px : 0.000068 py : 0.000029 dz2 : -0.000002 d : 0.000004 dxz : 0.000004 dyz : -0.000000 dx2y2 : 0.000004 dxy : -0.000003 20 C s : -0.000070 s : -0.000070 pz : 0.000001 p : 0.000237 px : 0.000124 py : 0.000113 dz2 : -0.000001 d : 0.000033 dxz : 0.000001 dyz : 0.000009 dx2y2 : -0.000005 dxy : 0.000028 21 C s : 0.000129 s : 0.000129 pz : 0.000022 p : 0.001735 px : 0.001589 py : 0.000125 dz2 : -0.000004 d : -0.000001 dxz : -0.000006 dyz : -0.000002 dx2y2 : -0.000011 dxy : 0.000023 22 C s : 0.000297 s : 0.000297 pz : 0.000071 p : 0.000287 px : 0.000102 py : 0.000113 dz2 : 0.000001 d : -0.000012 dxz : -0.000000 dyz : -0.000014 dx2y2 : 0.000021 dxy : -0.000020 23 C s : 0.000043 s : 0.000043 pz : 0.000028 p : 0.000126 px : 0.000062 py : 0.000036 dz2 : -0.000000 d : 0.000001 dxz : 0.000004 dyz : -0.000003 dx2y2 : 0.000003 dxy : -0.000004 24 C s : 0.000134 s : 0.000134 pz : 0.000200 p : 0.001449 px : 0.001084 py : 0.000166 dz2 : -0.000002 d : -0.000005 dxz : -0.000011 dyz : -0.000004 dx2y2 : -0.000006 dxy : 0.000018 25 C s : -0.000046 s : -0.000046 pz : 0.000099 p : 0.000327 px : 0.000122 py : 0.000106 dz2 : 0.000002 d : 0.000039 dxz : -0.000004 dyz : 0.000028 dx2y2 : -0.000005 dxy : 0.000017 26 C s : 0.000274 s : 0.000274 pz : 0.000182 p : 0.000418 px : 0.000041 py : 0.000195 dz2 : -0.000003 d : -0.000070 dxz : -0.000016 dyz : -0.000002 dx2y2 : -0.000002 dxy : -0.000047 27 C s : -0.000007 s : -0.000007 pz : 0.000395 p : 0.000482 px : -0.000005 py : 0.000092 dz2 : -0.000003 d : 0.000027 dxz : 0.000000 dyz : 0.000030 dx2y2 : -0.000001 dxy : 0.000001 28 C s : 0.000001 s : 0.000001 pz : 0.000228 p : 0.000231 px : -0.000029 py : 0.000031 dz2 : -0.000001 d : 0.000015 dxz : -0.000001 dyz : 0.000015 dx2y2 : -0.000002 dxy : 0.000005 29 C s : 0.000014 s : 0.000014 pz : 0.000021 p : 0.000050 px : 0.000006 py : 0.000023 dz2 : 0.000007 d : 0.000000 dxz : -0.000001 dyz : -0.000003 dx2y2 : -0.000000 dxy : -0.000003 30 H s : 0.000008 s : 0.000008 pz : 0.000000 p : 0.000006 px : 0.000001 py : 0.000005 31 H s : -0.000009 s : -0.000009 pz : 0.000000 p : 0.000004 px : 0.000002 py : 0.000002 32 H s : -0.000003 s : -0.000003 pz : -0.000000 p : -0.000009 px : -0.000008 py : -0.000000 33 H s : 0.000166 s : 0.000166 pz : 0.000001 p : -0.000001 px : -0.000000 py : -0.000002 34 H s : -0.000192 s : -0.000192 pz : -0.000006 p : 0.000081 px : -0.000132 py : 0.000219 35 H s : -0.000057 s : -0.000057 pz : 0.000007 p : 0.000055 px : 0.000045 py : 0.000002 36 H s : 0.000047 s : 0.000047 pz : 0.000091 p : 0.000544 px : 0.000295 py : 0.000158 37 H s : 0.000016 s : 0.000016 pz : -0.000000 p : 0.000081 px : 0.000075 py : 0.000007 38 H s : -0.000013 s : -0.000013 pz : 0.000001 p : 0.000004 px : 0.000002 py : 0.000000 39 H s : 0.000009 s : 0.000009 pz : 0.000000 p : 0.000003 px : 0.000002 py : 0.000001 40 H s : 0.000010 s : 0.000010 pz : 0.000001 p : 0.000008 px : 0.000001 py : 0.000006 41 H s : -0.000039 s : -0.000039 pz : 0.000016 p : 0.000049 px : 0.000028 py : 0.000005 42 H s : 0.000008 s : 0.000008 pz : 0.000007 p : 0.000070 px : 0.000054 py : 0.000009 43 H s : 0.000001 s : 0.000001 pz : -0.000004 p : -0.000006 px : -0.000003 py : 0.000001 44 H s : 0.000184 s : 0.000184 pz : 0.000006 p : 0.000003 px : -0.000002 py : -0.000001 45 H s : -0.000228 s : -0.000228 pz : -0.000046 p : 0.000094 px : -0.000039 py : 0.000178 46 H s : 0.000125 s : 0.000125 pz : 0.000019 p : 0.000024 px : 0.000001 py : 0.000004 47 H s : -0.000002 s : -0.000002 pz : -0.000000 p : 0.000004 px : -0.000001 py : 0.000005 48 H s : 0.000096 s : 0.000096 pz : 0.000010 p : 0.000010 px : 0.000000 py : 0.000000 49 H s : -0.000196 s : -0.000196 pz : 0.000026 p : 0.000108 px : -0.000008 py : 0.000091 50 H s : 0.000001 s : 0.000001 pz : 0.000001 p : 0.000003 px : -0.000000 py : 0.000003 51 H s : -0.000008 s : -0.000008 pz : 0.000001 p : 0.000001 px : -0.000000 py : 0.000000 52 H s : 0.000018 s : 0.000018 pz : -0.000000 p : 0.000005 px : 0.000000 py : 0.000005 53 H s : 0.000013 s : 0.000013 pz : -0.000001 p : 0.000002 px : 0.000002 py : 0.000000 54 H s : 0.000001 s : 0.000001 pz : -0.000001 p : -0.000001 px : -0.000001 py : 0.000001 55 H s : -0.000019 s : -0.000019 pz : 0.000200 p : 0.000465 px : 0.000184 py : 0.000081 56 C s : -0.000039 s : -0.000039 pz : -0.000021 p : -0.000111 px : -0.000037 py : -0.000054 dz2 : 0.000001 d : 0.000037 dxz : 0.000002 dyz : 0.000018 dx2y2 : 0.000005 dxy : 0.000011 57 C s : 0.000008 s : 0.000008 pz : 0.000036 p : 0.000100 px : 0.000051 py : 0.000013 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000001 dx2y2 : 0.000001 dxy : -0.000001 58 C s : 0.000002 s : 0.000002 pz : -0.000008 p : -0.000020 px : -0.000017 py : 0.000006 dz2 : 0.000000 d : 0.000003 dxz : 0.000000 dyz : 0.000001 dx2y2 : 0.000001 dxy : 0.000001 59 C s : 0.000001 s : 0.000001 pz : 0.000013 p : 0.000041 px : 0.000025 py : 0.000002 dz2 : -0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 60 C s : 0.000002 s : 0.000002 pz : -0.000009 p : -0.000019 px : -0.000016 py : 0.000006 dz2 : 0.000001 d : 0.000003 dxz : 0.000000 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000001 61 C s : 0.000011 s : 0.000011 pz : 0.000034 p : 0.000103 px : 0.000047 py : 0.000022 dz2 : 0.000000 d : -0.000001 dxz : -0.000001 dyz : -0.000000 dx2y2 : 0.000001 dxy : -0.000001 62 H s : -0.000001 s : -0.000001 pz : 0.000002 p : 0.000001 px : -0.000001 py : 0.000000 63 H s : 0.000003 s : 0.000003 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 64 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000001 px : 0.000001 py : 0.000000 65 H s : 0.000003 s : 0.000003 pz : -0.000000 p : -0.000001 px : -0.000000 py : 0.000000 66 H s : -0.000001 s : -0.000001 pz : -0.000001 p : 0.000003 px : 0.000002 py : 0.000001 67 H s : 0.000975 s : 0.000975 pz : -0.000026 p : 0.000160 px : 0.000061 py : 0.000125 68 H s : 0.000407 s : 0.000407 pz : 0.000018 p : 0.000140 px : 0.000105 py : 0.000017 69 H s : 0.001070 s : 0.001070 pz : -0.000020 p : 0.000144 px : -0.000014 py : 0.000178 70 H s : 0.000349 s : 0.000349 pz : 0.000061 p : 0.000169 px : 0.000074 py : 0.000034 71 H s : 0.001014 s : 0.001014 pz : 0.000007 p : 0.000121 px : -0.000021 py : 0.000135 72 H s : 0.000484 s : 0.000484 pz : 0.000088 p : 0.000115 px : -0.000002 py : 0.000029 73 H s : -0.000209 s : -0.000209 pz : 0.000032 p : 0.000142 px : 0.000020 py : 0.000090 74 H s : 0.000691 s : 0.000691 pz : 0.000951 p : 0.005247 px : 0.002179 py : 0.002117 ***************************** * 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 C 6.3125 6.0000 -0.3125 3.7392 3.7286 0.0106 1 N 7.0100 7.0000 -0.0100 2.9276 2.9275 0.0000 2 C 5.9695 6.0000 0.0305 3.6881 3.6881 0.0000 3 C 5.8872 6.0000 0.1128 3.6378 3.6378 0.0000 4 N 7.0951 7.0000 -0.0951 3.4215 3.4214 0.0001 5 B 4.8717 5.0000 0.1283 3.7259 3.7251 0.0008 6 N 7.0517 7.0000 -0.0517 3.4176 3.4174 0.0001 7 C 6.2174 6.0000 -0.2174 3.7513 3.7390 0.0124 8 N 7.0147 7.0000 -0.0147 2.9069 2.9069 0.0001 9 C 5.9741 6.0000 0.0259 3.6799 3.6798 0.0000 10 C 5.8989 6.0000 0.1011 3.6442 3.6442 0.0000 11 N 7.0831 7.0000 -0.0831 3.3991 3.3990 0.0001 12 C 6.3010 6.0000 -0.3010 3.7909 3.7802 0.0108 13 N 6.9996 7.0000 0.0004 2.8830 2.8829 0.0001 14 C 5.9723 6.0000 0.0277 3.6906 3.6905 0.0000 15 C 5.8897 6.0000 0.1103 3.6363 3.6363 0.0000 16 Co 26.6022 27.0000 0.3978 5.2200 3.2785 1.9415 17 O 8.5636 8.0000 -0.5636 1.9670 1.9525 0.0145 18 C 6.2792 6.0000 -0.2792 4.2853 4.2853 0.0000 19 C 5.9314 6.0000 0.0686 3.9584 3.9584 0.0000 20 C 5.9270 6.0000 0.0730 3.8768 3.8768 0.0000 21 C 5.9125 6.0000 0.0875 3.8879 3.8879 0.0000 22 C 6.2712 6.0000 -0.2712 4.2974 4.2974 0.0000 23 C 5.9349 6.0000 0.0651 3.9587 3.9587 0.0000 24 C 5.9019 6.0000 0.0981 3.8864 3.8864 0.0000 25 C 5.9330 6.0000 0.0670 3.8817 3.8817 0.0000 26 C 6.2875 6.0000 -0.2875 4.3043 4.3043 0.0000 27 C 5.9099 6.0000 0.0901 3.8912 3.8912 0.0000 28 C 5.9160 6.0000 0.0840 3.8796 3.8796 0.0000 29 C 5.9323 6.0000 0.0677 3.9578 3.9578 0.0000 30 H 0.9725 1.0000 0.0275 0.9961 0.9961 0.0000 31 H 0.9699 1.0000 0.0301 0.9918 0.9918 0.0000 32 H 0.9815 1.0000 0.0185 0.9926 0.9926 0.0000 33 H 0.9913 1.0000 0.0087 0.9921 0.9921 0.0000 34 H 0.9179 1.0000 0.0821 1.0586 1.0586 0.0000 35 H 0.9785 1.0000 0.0215 0.9918 0.9918 0.0000 36 H 0.9512 1.0000 0.0488 1.0381 1.0381 0.0000 37 H 0.9846 1.0000 0.0154 0.9914 0.9914 0.0000 38 H 0.9675 1.0000 0.0325 0.9900 0.9900 0.0000 39 H 0.9653 1.0000 0.0347 0.9928 0.9928 0.0000 40 H 0.9731 1.0000 0.0269 0.9953 0.9953 0.0000 41 H 0.9801 1.0000 0.0199 0.9934 0.9934 0.0000 42 H 0.9836 1.0000 0.0164 0.9921 0.9921 0.0000 43 H 0.9758 1.0000 0.0242 0.9910 0.9910 0.0000 44 H 0.9894 1.0000 0.0106 0.9906 0.9906 0.0000 45 H 0.9319 1.0000 0.0681 1.0679 1.0679 0.0000 46 H 0.9889 1.0000 0.0111 0.9922 0.9922 0.0000 47 H 0.9851 1.0000 0.0149 0.9901 0.9901 0.0000 48 H 0.9877 1.0000 0.0123 0.9928 0.9928 0.0000 49 H 0.9197 1.0000 0.0803 1.0328 1.0328 0.0000 50 H 0.9706 1.0000 0.0294 0.9928 0.9928 0.0000 51 H 0.9707 1.0000 0.0293 0.9900 0.9900 0.0000 52 H 0.9733 1.0000 0.0267 0.9957 0.9957 0.0000 53 H 0.9665 1.0000 0.0335 0.9912 0.9912 0.0000 54 H 0.9861 1.0000 0.0139 0.9911 0.9911 0.0000 55 H 0.9715 1.0000 0.0285 1.0368 1.0368 0.0000 56 C 6.0271 6.0000 -0.0271 3.7598 3.7598 0.0000 57 C 6.0507 6.0000 -0.0507 3.8946 3.8946 0.0000 58 C 5.9746 6.0000 0.0254 3.8055 3.8055 0.0000 59 C 6.0100 6.0000 -0.0100 3.8326 3.8326 0.0000 60 C 5.9763 6.0000 0.0237 3.8079 3.8079 0.0000 61 C 6.0536 6.0000 -0.0536 3.8961 3.8961 0.0000 62 H 0.9839 1.0000 0.0161 0.9902 0.9902 0.0000 63 H 1.0131 1.0000 -0.0131 0.9786 0.9786 0.0000 64 H 1.0055 1.0000 -0.0055 0.9787 0.9787 0.0000 65 H 1.0094 1.0000 -0.0094 0.9785 0.9785 0.0000 66 H 0.9828 1.0000 0.0172 0.9897 0.9897 0.0000 67 H 1.0187 1.0000 -0.0187 1.0089 1.0089 0.0000 68 H 0.9997 1.0000 0.0003 1.0113 1.0113 0.0000 69 H 1.0203 1.0000 -0.0203 1.0085 1.0085 0.0000 70 H 0.9893 1.0000 0.0107 0.9970 0.9970 0.0000 71 H 1.0204 1.0000 -0.0204 1.0085 1.0085 0.0000 72 H 1.0027 1.0000 -0.0027 1.0119 1.0119 0.0000 73 H 0.9148 1.0000 0.0852 1.0302 1.0302 0.0000 74 H 0.8621 1.0000 0.1379 1.0011 1.0011 -0.0000 Mayer bond orders larger than 0.1 B( 0-C , 1-N ) : 1.2332 B( 0-C , 2-C ) : 0.1415 B( 0-C , 3-C ) : 0.1364 B( 0-C , 4-N ) : 1.5319 B( 0-C , 16-Co) : 0.6897 B( 1-N , 2-C ) : 1.0025 B( 1-N , 18-C ) : 0.7981 B( 2-C , 3-C ) : 1.4505 B( 2-C , 67-H ) : 1.0241 B( 3-C , 4-N ) : 1.0113 B( 3-C , 68-H ) : 1.0129 B( 4-N , 5-B ) : 0.8186 B( 5-B , 6-N ) : 0.8615 B( 5-B , 11-N ) : 0.8236 B( 5-B , 56-C ) : 1.0229 B( 6-N , 7-C ) : 1.5173 B( 6-N , 10-C ) : 1.0026 B( 7-C , 8-N ) : 1.2416 B( 7-C , 9-C ) : 0.1377 B( 7-C , 10-C ) : 0.1290 B( 7-C , 16-Co) : 0.7380 B( 8-N , 9-C ) : 0.9875 B( 8-N , 22-C ) : 0.7944 B( 9-C , 10-C ) : 1.4576 B( 9-C , 69-H ) : 1.0264 B( 10-C , 70-H ) : 1.0212 B( 11-N , 12-C ) : 1.5156 B( 11-N , 15-C ) : 1.0053 B( 12-C , 13-N ) : 1.2313 B( 12-C , 14-C ) : 0.1388 B( 12-C , 15-C ) : 0.1368 B( 12-C , 16-Co) : 0.6809 B( 13-N , 14-C ) : 0.9957 B( 13-N , 26-C ) : 0.7906 B( 14-C , 15-C ) : 1.4548 B( 14-C , 71-H ) : 1.0279 B( 15-C , 72-H ) : 1.0108 B( 16-Co, 17-O ) : 0.8578 B( 17-O , 74-H ) : 0.9340 B( 18-C , 19-C ) : 1.1332 B( 18-C , 20-C ) : 1.0704 B( 18-C , 21-C ) : 1.0781 B( 19-C , 30-H ) : 0.9465 B( 19-C , 31-H ) : 0.9430 B( 19-C , 53-H ) : 0.9430 B( 20-C , 32-H ) : 0.9448 B( 20-C , 33-H ) : 0.9389 B( 20-C , 34-H ) : 0.9421 B( 21-C , 35-H ) : 0.9444 B( 21-C , 36-H ) : 0.9481 B( 21-C , 37-H ) : 0.9451 B( 22-C , 23-C ) : 1.1349 B( 22-C , 24-C ) : 1.0730 B( 22-C , 25-C ) : 1.0863 B( 23-C , 38-H ) : 0.9404 B( 23-C , 39-H ) : 0.9449 B( 23-C , 40-H ) : 0.9463 B( 24-C , 41-H ) : 0.9427 B( 24-C , 42-H ) : 0.9478 B( 24-C , 55-H ) : 0.9514 B( 25-C , 43-H ) : 0.9442 B( 25-C , 44-H ) : 0.9385 B( 25-C , 45-H ) : 0.9412 B( 26-C , 27-C ) : 1.0915 B( 26-C , 28-C ) : 1.0671 B( 26-C , 29-C ) : 1.1320 B( 27-C , 46-H ) : 0.9418 B( 27-C , 47-H ) : 0.9421 B( 27-C , 73-H ) : 0.9438 B( 28-C , 48-H ) : 0.9424 B( 28-C , 49-H ) : 0.9501 B( 28-C , 54-H ) : 0.9469 B( 29-C , 50-H ) : 0.9451 B( 29-C , 51-H ) : 0.9411 B( 29-C , 52-H ) : 0.9470 B( 56-C , 57-C ) : 1.3584 B( 56-C , 61-C ) : 1.3582 B( 57-C , 58-C ) : 1.3812 B( 57-C , 62-H ) : 0.9594 B( 58-C , 59-C ) : 1.3758 B( 58-C , 63-H ) : 0.9816 B( 59-C , 60-C ) : 1.3770 B( 59-C , 64-H ) : 0.9827 B( 60-C , 61-C ) : 1.3821 B( 60-C , 65-H ) : 0.9816 B( 61-C , 66-H ) : 0.9611 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 23 min 31 sec Total time .... 1411.414 sec Sum of individual times .... 1409.037 sec ( 99.8%) Fock matrix formation .... 1354.835 sec ( 96.0%) Coulomb formation .... 1321.298 sec ( 97.5% of F) XC integration .... 28.299 sec ( 2.1% of F) Basis function eval. .... 1.929 sec ( 6.8% of XC) Density eval. .... 4.739 sec ( 16.7% of XC) XC-Functional eval. .... 0.129 sec ( 0.5% of XC) XC-Potential eval. .... 5.638 sec ( 19.9% of XC) Diagonalization .... 28.688 sec ( 2.0%) Density matrix formation .... 1.909 sec ( 0.1%) Population analysis .... 5.428 sec ( 0.4%) Initial guess .... 2.294 sec ( 0.2%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 12.717 sec ( 0.9%) Grid generation .... 3.167 sec ( 0.2%) ************************************************************ * Shut down parallel processing * ************************************************************ ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2860.119015055682 ------------------------- -------------------- ************************************************************ * Program running with 28 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA SCF GRADIENT CALCULATION ------------------------------------------------------------------------------ Gradient of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 75 Basis set dimensions ... 919 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Nuclear repulsion gradient ... done One Electron Gradient ... done Pre-screening matrix ... done Starting the two electron gradient: Two electron gradient done Exchange-correlation gradient ... done ------------------ CARTESIAN GRADIENT ------------------ 1 C : -0.000505257 0.000453682 -0.000150321 2 N : 0.000735857 -0.000684527 0.000379095 3 C : -0.000284989 0.000813787 0.000016799 4 C : -0.000086549 -0.000846350 0.000101546 5 N : 0.001217015 -0.000109609 0.000169196 6 B : -0.000456019 -0.000348723 -0.000121472 7 N : -0.000883204 0.000045998 0.000778976 8 C : 0.000482181 0.000244131 -0.000404351 9 N : -0.000616982 -0.000803704 0.000424104 10 C : 0.000582803 0.000938751 -0.000135376 11 C : -0.000162180 -0.000661056 0.000013820 12 N : 0.000254260 0.000368798 -0.000821216 13 C : 0.000164064 0.000379270 0.000270835 14 N : -0.000114779 -0.000197109 -0.000756668 15 C : 0.000044085 0.000397721 0.000765696 16 C : -0.000250821 -0.000652118 -0.000160846 17 Co : -0.000440689 -0.002510918 -0.000270808 18 O : 0.000750598 0.004170044 0.001977810 19 C : -0.000999655 0.001265829 -0.000726227 20 C : -0.000248728 -0.000033252 0.000132694 21 C : 0.000155038 0.000021296 0.000290808 22 C : 0.000145981 -0.000108618 0.000050070 23 C : 0.001003753 0.001331284 -0.001045830 24 C : 0.000196765 -0.000115646 -0.000027512 25 C : -0.000168547 -0.000153072 0.000058916 26 C : -0.000005954 0.000045448 0.000440275 27 C : 0.000170403 0.000365308 0.001101247 28 C : 0.000077485 0.000226292 -0.000143980 29 C : -0.000061681 0.000175834 -0.000071545 30 C : -0.000062115 0.000069523 0.000242318 31 H : 0.000211953 0.000084539 0.000012749 32 H : 0.000133388 -0.000049060 0.000095039 33 H : -0.000131007 0.000027618 0.000086413 34 H : -0.000212803 -0.000168846 -0.000211114 35 H : -0.000184108 -0.000445930 -0.000167392 36 H : -0.000154417 0.000014541 -0.000055469 37 H : 0.000255673 0.000210392 -0.000069042 38 H : -0.000065535 -0.000178955 0.000046737 39 H : -0.000115407 -0.000024231 0.000131267 40 H : 0.000003282 -0.000087461 0.000047046 41 H : -0.000187283 0.000117850 0.000099250 42 H : 0.000146274 -0.000030193 -0.000115757 43 H : -0.000005868 -0.000211716 0.000112843 44 H : 0.000180010 -0.000063093 0.000027014 45 H : 0.000010053 -0.000190619 -0.000278271 46 H : -0.000007488 -0.000328101 -0.000314207 47 H : -0.000012835 -0.000172284 0.000439584 48 H : 0.000068583 0.000103475 0.000002091 49 H : 0.000044893 -0.000189420 0.000404750 50 H : -0.000260198 -0.000635757 -0.000181152 51 H : -0.000059436 -0.000042316 -0.000117412 52 H : 0.000078654 -0.000083961 -0.000188807 53 H : 0.000013603 0.000151707 -0.000104413 54 H : 0.000046950 -0.000139209 -0.000006648 55 H : -0.000008850 0.000131023 0.000014984 56 H : -0.000175673 0.000335877 0.000063383 57 C : 0.000059695 0.000200625 0.000074080 58 C : -0.000117203 0.000727403 -0.000139187 59 C : -0.000489072 -0.000027533 -0.000792696 60 C : 0.000019672 -0.000624463 -0.000139035 61 C : 0.000610993 -0.000364047 0.000670699 62 C : 0.000191551 0.000647323 0.000279955 63 H : -0.000221658 -0.000255284 -0.000122246 64 H : -0.000078618 -0.000019426 -0.000110277 65 H : 0.000013337 -0.000170531 -0.000041842 66 H : 0.000076481 -0.000075021 0.000105592 67 H : 0.000013842 -0.000339114 0.000207386 68 H : -0.000396740 0.000067065 -0.000098964 69 H : -0.000339456 -0.000091325 -0.000224012 70 H : 0.000337396 0.000059242 -0.000309338 71 H : 0.000151335 -0.000122084 -0.000187958 72 H : -0.000038134 -0.000078740 0.000408475 73 H : 0.000089660 -0.000228875 0.000334429 74 H : 0.000023698 -0.000685074 -0.000210815 75 H : -0.000151328 -0.000844303 -0.001855762 Norm of the cartesian gradient ... 0.007882274 RMS gradient ... 0.000525485 MAX gradient ... 0.004170044 ------- TIMINGS ------- Total SCF gradient time ... 146.965 sec One electron gradient .... 1.173 sec ( 0.8%) Prescreening matrices .... 0.455 sec ( 0.3%) Two electron gradient .... 134.648 sec ( 91.6%) XC gradient .... 8.297 sec ( 5.6%) ************************************************************ * Shut down parallel processing * ************************************************************ *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... cooh2.gbw Electron density file ... cooh2.scfp.tmp ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.70803 -21.79197 -2.79276 Nuclear contribution : 1.49136 21.75053 2.38223 ----------------------------------------- Total Dipole Moment : -0.21667 -0.04143 -0.41052 ----------------------------------------- Magnitude (a.u.) : 0.46604 Magnitude (Debye) : 1.18458 ---------------------------------------------------------------------------- ORCA NUMERICAL FREQUENCIES (28-process run) ---------------------------------------------------------------------------- Number of atoms ... 75 Central differences ... used Number of displacements ... 450 Numerical increment ... 0.005 bohr IR-spectrum generation ... on Raman-spectrum generation ... off Surface Crossing Hessian ... off <<>> Will try to read the Hessian file and continue where the previous run stopped. The .hess file must have the same name as before! .... checking local Hessian files ... Found Hessian file: cooh2.proc0.hess Found Hessian file: cooh2.proc1.hess Found Hessian file: cooh2.proc2.hess Found Hessian file: cooh2.proc3.hess Found Hessian file: cooh2.proc4.hess Found Hessian file: cooh2.proc5.hess Found Hessian file: cooh2.proc6.hess Found Hessian file: cooh2.proc7.hess Found Hessian file: cooh2.proc8.hess Found Hessian file: cooh2.proc9.hess Found Hessian file: cooh2.proc10.hess Found Hessian file: cooh2.proc11.hess Found Hessian file: cooh2.proc12.hess Found Hessian file: cooh2.proc13.hess Found Hessian file: cooh2.proc14.hess Found Hessian file: cooh2.proc15.hess Found Hessian file: cooh2.proc16.hess Found Hessian file: cooh2.proc17.hess Found Hessian file: cooh2.proc18.hess Found Hessian file: cooh2.proc19.hess Found Hessian file: cooh2.proc20.hess Found Hessian file: cooh2.proc21.hess Found Hessian file: cooh2.proc22.hess Found Hessian file: cooh2.proc23.hess Found Hessian file: cooh2.proc24.hess Found Hessian file: cooh2.proc25.hess Found Hessian file: cooh2.proc26.hess Found Hessian file: cooh2.proc27.hess .... will redo Atom 57 coordinate 1 ... .... will redo Atom 57 coordinate 2 ... .... will redo Atom 57 coordinate 3 ... .... will redo Atom 58 coordinate 1 ... .... will redo Atom 58 coordinate 2 ... .... will redo Atom 58 coordinate 3 ... .... will redo Atom 59 coordinate 1 ... .... will redo Atom 59 coordinate 2 ... .... will redo Atom 59 coordinate 3 ... .... will redo Atom 60 coordinate 1 ... .... will redo Atom 60 coordinate 2 ... .... will redo Atom 60 coordinate 3 ... .... will redo Atom 61 coordinate 1 ... .... will redo Atom 61 coordinate 2 ... .... will redo Atom 61 coordinate 3 ... .... will redo Atom 62 coordinate 1 ... .... will redo Atom 62 coordinate 2 ... .... will redo Atom 62 coordinate 3 ... .... will redo Atom 63 coordinate 1 ... .... will redo Atom 63 coordinate 2 ... .... will redo Atom 63 coordinate 3 ... .... will redo Atom 64 coordinate 1 ... .... will redo Atom 64 coordinate 2 ... .... will redo Atom 64 coordinate 3 ... .... will redo Atom 65 coordinate 1 ... .... will redo Atom 65 coordinate 2 ... .... will redo Atom 65 coordinate 3 ... .... will redo Atom 66 coordinate 1 ... .... will redo Atom 66 coordinate 2 ... .... will redo Atom 66 coordinate 3 ... .... will redo Atom 67 coordinate 1 ... .... will redo Atom 67 coordinate 2 ... .... will redo Atom 67 coordinate 3 ... .... will redo Atom 68 coordinate 1 ... .... will redo Atom 68 coordinate 2 ... .... will redo Atom 68 coordinate 3 ... .... will redo Atom 69 coordinate 1 ... .... will redo Atom 69 coordinate 2 ... .... will redo Atom 69 coordinate 3 ... .... will redo Atom 70 coordinate 1 ... .... will redo Atom 70 coordinate 2 ... .... will redo Atom 70 coordinate 3 ... .... will redo Atom 71 coordinate 1 ... .... will redo Atom 71 coordinate 2 ... .... will redo Atom 71 coordinate 3 ... .... will redo Atom 72 coordinate 1 ... .... will redo Atom 72 coordinate 2 ... .... will redo Atom 72 coordinate 3 ... .... will redo Atom 73 coordinate 1 ... .... will redo Atom 73 coordinate 2 ... .... will redo Atom 73 coordinate 3 ... .... will redo Atom 74 coordinate 1 ... .... will redo Atom 74 coordinate 2 ... .... will redo Atom 74 coordinate 3 ... .... will redo Atom 75 coordinate 1 ... .... will redo Atom 75 coordinate 2 ... .... will redo Atom 75 coordinate 3 ... The output will be reduced. Please look at the following files: SCF program output ... >cooh2.lastscf Integral program output ... >cooh2.lastint Gradient program output ... >cooh2.lastgrad Dipole moment program output ... >cooh2.lastmom <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> <<>> ----------------------- VIBRATIONAL FREQUENCIES ----------------------- 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: 25.41 cm**-1 7: 33.45 cm**-1 8: 39.25 cm**-1 9: 41.30 cm**-1 10: 46.56 cm**-1 11: 48.63 cm**-1 12: 52.63 cm**-1 13: 59.30 cm**-1 14: 81.31 cm**-1 15: 87.13 cm**-1 16: 96.69 cm**-1 17: 120.33 cm**-1 18: 128.47 cm**-1 19: 130.24 cm**-1 20: 142.67 cm**-1 21: 147.40 cm**-1 22: 149.50 cm**-1 23: 175.11 cm**-1 24: 180.96 cm**-1 25: 189.15 cm**-1 26: 205.34 cm**-1 27: 207.84 cm**-1 28: 229.23 cm**-1 29: 231.98 cm**-1 30: 240.19 cm**-1 31: 245.29 cm**-1 32: 251.10 cm**-1 33: 251.84 cm**-1 34: 258.42 cm**-1 35: 265.57 cm**-1 36: 278.22 cm**-1 37: 280.40 cm**-1 38: 295.36 cm**-1 39: 299.58 cm**-1 40: 308.40 cm**-1 41: 315.50 cm**-1 42: 337.85 cm**-1 43: 341.34 cm**-1 44: 341.90 cm**-1 45: 345.22 cm**-1 46: 356.26 cm**-1 47: 357.34 cm**-1 48: 360.85 cm**-1 49: 364.97 cm**-1 50: 367.28 cm**-1 51: 377.31 cm**-1 52: 379.39 cm**-1 53: 383.75 cm**-1 54: 399.37 cm**-1 55: 404.64 cm**-1 56: 408.03 cm**-1 57: 422.75 cm**-1 58: 461.01 cm**-1 59: 465.63 cm**-1 60: 466.17 cm**-1 61: 499.86 cm**-1 62: 510.91 cm**-1 63: 520.57 cm**-1 64: 527.72 cm**-1 65: 545.37 cm**-1 66: 604.83 cm**-1 67: 609.54 cm**-1 68: 611.28 cm**-1 69: 629.08 cm**-1 70: 651.16 cm**-1 71: 653.01 cm**-1 72: 655.07 cm**-1 73: 663.65 cm**-1 74: 675.50 cm**-1 75: 693.99 cm**-1 76: 706.71 cm**-1 77: 712.28 cm**-1 78: 721.13 cm**-1 79: 727.31 cm**-1 80: 728.24 cm**-1 81: 736.63 cm**-1 82: 756.09 cm**-1 83: 809.60 cm**-1 84: 825.23 cm**-1 85: 842.24 cm**-1 86: 843.52 cm**-1 87: 844.35 cm**-1 88: 846.35 cm**-1 89: 853.36 cm**-1 90: 854.28 cm**-1 91: 878.69 cm**-1 92: 897.83 cm**-1 93: 929.91 cm**-1 94: 935.16 cm**-1 95: 936.28 cm**-1 96: 936.72 cm**-1 97: 937.97 cm**-1 98: 942.87 cm**-1 99: 947.80 cm**-1 100: 950.23 cm**-1 101: 951.15 cm**-1 102: 957.62 cm**-1 103: 1004.06 cm**-1 104: 1005.16 cm**-1 105: 1005.59 cm**-1 106: 1006.94 cm**-1 107: 1015.97 cm**-1 108: 1019.23 cm**-1 109: 1029.57 cm**-1 110: 1030.50 cm**-1 111: 1032.05 cm**-1 112: 1033.62 cm**-1 113: 1036.32 cm**-1 114: 1038.79 cm**-1 115: 1040.52 cm**-1 116: 1041.94 cm**-1 117: 1043.82 cm**-1 118: 1062.28 cm**-1 119: 1097.01 cm**-1 120: 1115.21 cm**-1 121: 1116.79 cm**-1 122: 1124.17 cm**-1 123: 1156.84 cm**-1 124: 1157.00 cm**-1 125: 1159.09 cm**-1 126: 1160.75 cm**-1 127: 1193.81 cm**-1 128: 1205.64 cm**-1 129: 1208.61 cm**-1 130: 1210.63 cm**-1 131: 1222.52 cm**-1 132: 1248.28 cm**-1 133: 1248.95 cm**-1 134: 1251.47 cm**-1 135: 1252.42 cm**-1 136: 1252.68 cm**-1 137: 1253.41 cm**-1 138: 1295.88 cm**-1 139: 1304.67 cm**-1 140: 1306.21 cm**-1 141: 1310.49 cm**-1 142: 1314.06 cm**-1 143: 1320.54 cm**-1 144: 1327.77 cm**-1 145: 1358.22 cm**-1 146: 1360.85 cm**-1 147: 1364.12 cm**-1 148: 1367.78 cm**-1 149: 1370.01 cm**-1 150: 1371.97 cm**-1 151: 1380.47 cm**-1 152: 1383.78 cm**-1 153: 1387.58 cm**-1 154: 1392.87 cm**-1 155: 1394.30 cm**-1 156: 1395.61 cm**-1 157: 1398.26 cm**-1 158: 1419.70 cm**-1 159: 1420.88 cm**-1 160: 1421.81 cm**-1 161: 1423.75 cm**-1 162: 1426.26 cm**-1 163: 1434.84 cm**-1 164: 1435.50 cm**-1 165: 1437.54 cm**-1 166: 1441.24 cm**-1 167: 1441.40 cm**-1 168: 1446.18 cm**-1 169: 1448.25 cm**-1 170: 1453.67 cm**-1 171: 1455.78 cm**-1 172: 1456.35 cm**-1 173: 1459.37 cm**-1 174: 1462.18 cm**-1 175: 1462.33 cm**-1 176: 1464.95 cm**-1 177: 1475.53 cm**-1 178: 1481.04 cm**-1 179: 1483.67 cm**-1 180: 1515.95 cm**-1 181: 1603.36 cm**-1 182: 1605.19 cm**-1 183: 1607.39 cm**-1 184: 1635.09 cm**-1 185: 1665.48 cm**-1 186: 3042.63 cm**-1 187: 3043.55 cm**-1 188: 3046.97 cm**-1 189: 3047.92 cm**-1 190: 3048.56 cm**-1 191: 3050.06 cm**-1 192: 3053.60 cm**-1 193: 3054.27 cm**-1 194: 3055.13 cm**-1 195: 3143.85 cm**-1 196: 3145.20 cm**-1 197: 3145.52 cm**-1 198: 3146.16 cm**-1 199: 3147.59 cm**-1 200: 3150.68 cm**-1 201: 3151.00 cm**-1 202: 3151.63 cm**-1 203: 3152.79 cm**-1 204: 3156.16 cm**-1 205: 3156.97 cm**-1 206: 3157.47 cm**-1 207: 3158.28 cm**-1 208: 3158.66 cm**-1 209: 3160.87 cm**-1 210: 3168.34 cm**-1 211: 3171.40 cm**-1 212: 3174.25 cm**-1 213: 3174.58 cm**-1 214: 3182.95 cm**-1 215: 3193.87 cm**-1 216: 3199.60 cm**-1 217: 3204.84 cm**-1 218: 3294.29 cm**-1 219: 3294.57 cm**-1 220: 3295.41 cm**-1 221: 3316.18 cm**-1 222: 3317.27 cm**-1 223: 3317.84 cm**-1 224: 3793.92 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 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0.000116 -0.000036 194 0.000162 0.000065 -0.000014 195 -0.000239 -0.000177 0.000017 196 0.000267 0.000194 -0.000005 197 -0.000236 -0.000202 0.000011 198 -0.000665 0.000045 -0.000036 199 -0.000462 0.000014 -0.000042 200 -0.001393 -0.000029 -0.000029 201 -0.049250 0.842155 0.000055 202 0.001254 -0.021884 0.000083 203 -0.010649 0.182367 -0.000005 204 -0.005677 0.094175 0.000071 205 -0.029160 0.484974 0.000259 206 -0.000509 0.008434 0.000032 207 -0.659930 -0.038340 0.000008 208 0.126747 0.007347 0.000078 209 0.529720 0.030815 -0.000010 210 0.044483 0.002657 0.000011 211 0.498509 0.030038 0.000265 212 0.066271 0.004052 0.000046 213 0.000706 0.000438 0.000086 214 0.002899 0.001780 0.000045 215 -0.014065 -0.008684 0.000148 216 0.002295 0.001635 0.000054 217 0.009704 0.007016 0.000145 218 0.000438 0.000311 0.000001 219 -0.000027 0.000012 -0.000311 220 0.000071 0.000035 0.000039 221 -0.000240 -0.000053 0.001214 222 -0.000064 0.000043 0.053888 223 -0.000020 -0.000055 0.576039 224 0.000110 0.000158 -0.813238 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 8: 39.25 0.307940 ( 0.492891 0.242761 -0.077885) 9: 41.30 0.152296 ( 0.021479 0.013948 -0.389410) 10: 46.56 0.097967 ( 0.031208 -0.023547 0.310546) 11: 48.63 0.194590 ( -0.368008 0.007821 0.243103) 12: 52.63 0.060087 ( 0.099461 0.067316 -0.213688) 13: 59.30 0.035047 ( -0.080277 0.037113 0.165002) 14: 81.31 0.573477 ( -0.556145 -0.126989 -0.498050) 15: 87.13 0.259024 ( 0.086944 0.491254 -0.100671) 16: 96.69 0.279757 ( -0.050924 0.373969 0.370555) 17: 120.33 0.206248 ( -0.043464 0.023725 -0.451438) 18: 128.47 6.674311 ( -2.357589 0.531134 -0.913225) 19: 130.24 5.113344 ( -0.727160 -0.640088 2.043250) 20: 142.67 0.647797 ( 0.746623 0.114394 -0.277967) 21: 147.40 2.119143 ( 0.028213 1.197858 -0.826730) 22: 149.50 2.146363 ( -0.787295 1.083132 -0.594436) 23: 175.11 0.546893 ( 0.028532 -0.285943 0.681407) 24: 180.96 0.146219 ( -0.174264 0.132669 0.313448) 25: 189.15 0.558420 ( -0.182469 -0.705773 0.164345) 26: 205.34 0.413618 ( 0.185337 0.586324 0.188394) 27: 207.84 0.257360 ( -0.129778 -0.472337 -0.131968) 28: 229.23 1.420574 ( 0.915392 0.340365 -0.683215) 29: 231.98 5.084502 ( -1.911965 0.623700 -1.019750) 30: 240.19 1.696272 ( -1.282386 -0.221358 -0.052518) 31: 245.29 0.239397 ( 0.444089 0.000387 -0.205382) 32: 251.10 1.521303 ( 1.139915 -0.161097 0.442657) 33: 251.84 5.924509 ( -2.293962 0.233583 0.779543) 34: 258.42 0.611253 ( 0.660548 -0.043212 -0.416007) 35: 265.57 2.908395 ( 1.097414 -0.997544 0.842012) 36: 278.22 1.345729 ( 0.788322 -0.564248 0.637104) 37: 280.40 11.907763 ( 3.431514 0.263169 -0.251436) 38: 295.36 0.817819 ( 0.632353 -0.134688 -0.632303) 39: 299.58 4.230813 ( 1.972968 0.089144 -0.574684) 40: 308.40 1.602518 ( -1.130176 0.167493 -0.545130) 41: 315.50 32.454068 ( 5.683635 -0.354804 0.156434) 42: 337.85 0.062125 ( -0.144512 -0.148784 0.138220) 43: 341.34 0.432208 ( 0.611780 0.015249 0.240211) 44: 341.90 1.179926 ( -0.945717 -0.115007 -0.521842) 45: 345.22 0.623556 ( -0.787072 -0.005839 -0.063562) 46: 356.26 1.875060 ( -1.039687 0.279082 -0.846300) 47: 357.34 9.622358 ( 3.046136 -0.410620 0.418093) 48: 360.85 9.653539 ( -2.733000 0.092430 1.475027) 49: 364.97 1.638189 ( -1.190368 0.126357 -0.453042) 50: 367.28 0.332030 ( 0.091395 0.413914 0.390324) 51: 377.31 2.757377 ( -0.064702 0.175691 1.649946) 52: 379.39 6.477153 ( -1.732173 1.647934 0.872379) 53: 383.75 6.390100 ( -1.762571 -1.251024 1.310871) 54: 399.37 0.165017 ( 0.217200 0.338442 -0.057429) 55: 404.64 1.353634 ( 0.187332 -0.359137 1.090670) 56: 408.03 0.826338 ( 0.809840 0.138830 0.388876) 57: 422.75 0.019354 ( -0.103535 0.007147 -0.092650) 58: 461.01 0.044835 ( -0.143718 -0.072046 0.137803) 59: 465.63 2.449530 ( 0.896093 -0.361315 1.231259) 60: 466.17 2.536726 ( -1.399102 -0.237322 0.723130) 61: 499.86 2.332180 ( -1.298982 0.005532 0.802992) 62: 510.91 3.667402 ( -0.469453 1.733177 0.665669) 63: 520.57 5.562434 ( -1.494984 0.769690 -1.653794) 64: 527.72 5.035992 ( 1.460502 1.618618 -0.531978) 65: 545.37 95.084566 ( -1.035668 -9.589570 -1.432516) 66: 604.83 4.217414 ( 0.171536 2.045066 0.075452) 67: 609.54 2.433984 ( 0.978197 -0.464018 1.123300) 68: 611.28 1.197007 ( 0.789527 0.585406 -0.480577) 69: 629.08 0.362563 ( -0.344338 0.197343 -0.452824) 70: 651.16 3.465757 ( -1.286095 0.606088 -1.201821) 71: 653.01 2.622492 ( 1.235639 -0.855578 0.603056) 72: 655.07 14.327087 ( 0.442239 -3.691239 -0.711526) 73: 663.65 11.134694 ( 0.965385 3.157524 0.482461) 74: 675.50 75.982348 ( 0.523975 7.727643 3.998917) 75: 693.99 0.080746 ( 0.114351 0.197323 0.169508) 76: 706.71 21.521516 ( 2.889841 -0.502593 3.594125) 77: 712.28 51.246065 ( -5.334816 1.774283 4.431447) 78: 721.13 0.658496 ( -0.751194 0.194467 -0.237456) 79: 727.31 43.424727 ( -1.048582 -0.708045 6.467138) 80: 728.24 55.911391 ( -7.326699 -0.128982 1.488032) 81: 736.63 0.906743 ( -0.178583 0.843242 0.404714) 82: 756.09 28.889133 ( 4.412920 0.607216 -3.007750) 83: 809.60 52.886359 ( 4.524775 -1.241078 5.556302) 84: 825.23 25.558272 ( -3.379521 1.779687 3.312073) 85: 842.24 1.247717 ( 0.840253 -0.450922 0.581688) 86: 843.52 4.132313 ( -1.942457 0.404305 0.442393) 87: 844.35 3.578354 ( 0.054718 -0.211124 -1.879039) 88: 846.35 1.723899 ( 0.036629 -0.166507 1.301857) 89: 853.36 0.578554 ( -0.220729 0.454239 -0.568770) 90: 854.28 1.083495 ( 0.893121 0.325191 -0.424359) 91: 878.69 1.253973 ( 0.786048 -0.198546 0.772451) 92: 897.83 60.495951 ( -0.208476 -7.639390 -1.446445) 93: 929.91 2.562588 ( -1.565762 -0.195710 0.269584) 94: 935.16 3.119722 ( -1.252347 0.072950 1.243393) 95: 936.28 0.434238 ( -0.377834 0.114930 -0.527514) 96: 936.72 2.550028 ( -1.508745 0.410007 0.324977) 97: 937.97 3.052290 ( -0.924081 0.311926 -1.449505) 98: 942.87 4.373797 ( -0.069017 -0.196666 -2.080951) 99: 947.80 1.410187 ( 1.112617 -0.109842 -0.400256) 100: 950.23 1.104019 ( -0.224736 0.924249 0.446403) 101: 951.15 0.316253 ( -0.264440 0.127283 0.479712) 102: 957.62 0.404491 ( 0.533715 -0.284506 0.196711) 103: 1004.06 0.926525 ( 0.205470 -0.938668 -0.056651) 104: 1005.16 0.953598 ( 0.633850 0.715243 0.200650) 105: 1005.59 2.971127 ( -0.987028 0.442343 -1.342101) 106: 1006.94 0.384799 ( -0.449967 0.031094 -0.425867) 107: 1015.97 0.220202 ( 0.331067 0.332559 -0.000995) 108: 1019.23 4.343812 ( -1.233088 1.445461 0.856708) 109: 1029.57 15.964380 ( -0.960330 3.754051 -0.974293) 110: 1030.50 10.779326 ( -3.148887 0.113594 -0.922460) 111: 1032.05 15.897425 ( 1.497253 1.754379 3.252355) 112: 1033.62 13.433824 ( 2.055559 0.028753 -3.034415) 113: 1036.32 6.579174 ( 2.406666 -0.693872 0.552878) 114: 1038.79 7.235583 ( -2.239055 0.533613 -1.391931) 115: 1040.52 3.400234 ( 0.526031 0.530959 -1.685707) 116: 1041.94 14.541377 ( -3.481766 -0.666905 1.404964) 117: 1043.82 14.207937 ( -1.782654 -0.179728 3.316290) 118: 1062.28 0.150634 ( -0.235195 0.306565 0.036538) 119: 1097.01 1.773473 ( 0.707400 -0.233257 1.103925) 120: 1115.21 1.254629 ( -0.627328 -0.825880 0.423098) 121: 1116.79 0.338696 ( -0.465119 -0.165962 -0.307923) 122: 1124.17 16.461284 ( 1.286928 3.843259 0.185650) 123: 1156.84 57.292348 ( 4.110055 3.807294 -5.089628) 124: 1157.00 53.855388 ( 6.146308 -0.867688 3.914767) 125: 1159.09 0.249431 ( -0.120563 0.247021 -0.416985) 126: 1160.75 44.286236 ( -3.090652 4.054910 4.276893) 127: 1193.81 0.466361 ( 0.060935 0.679313 0.034375) 128: 1205.64 47.700990 ( 2.383609 6.308465 -1.490861) 129: 1208.61 62.262658 ( 5.811745 -0.731371 5.286906) 130: 1210.63 72.515875 ( 5.627761 -1.938500 -6.089860) 131: 1222.52 188.116009 ( -0.724489 13.244334 3.489804) 132: 1248.28 2.859225 ( -1.580616 -0.600710 0.005070) 133: 1248.95 1.021204 ( 0.105249 -0.920098 0.404409) 134: 1251.47 0.948891 ( 0.524668 0.130425 0.810311) 135: 1252.42 8.004410 ( -0.303593 0.754243 2.709863) 136: 1252.68 7.133659 ( -1.845150 1.506179 -1.208513) 137: 1253.41 3.234892 ( 1.793894 0.129387 0.009806) 138: 1295.88 4.152548 ( -1.172296 0.517827 -1.584338) 139: 1304.67 10.131270 ( -2.460457 -1.788677 0.937047) 140: 1306.21 6.625434 ( -1.137610 1.285122 -1.918264) 141: 1310.49 8.145997 ( -0.260990 2.795802 0.511246) 142: 1314.06 32.854689 ( 0.907828 5.623387 0.638788) 143: 1320.54 2.413237 ( 0.768602 -0.889663 1.015375) 144: 1327.77 36.759928 ( -0.127872 -5.965363 -1.076112) 145: 1358.22 1.126754 ( 0.464131 -0.511924 0.805773) 146: 1360.85 17.024997 ( 1.698020 -0.747039 3.685601) 147: 1364.12 1.966241 ( -1.224712 0.153045 -0.665506) 148: 1367.78 7.943864 ( -1.475419 -0.452979 2.358350) 149: 1370.01 16.780208 ( 3.310348 -1.101575 2.146703) 150: 1371.97 18.967699 ( -3.719111 -0.960201 2.052786) 151: 1380.47 31.162620 ( -3.124628 0.932871 -4.530901) 152: 1383.78 54.503801 ( 5.840142 1.143585 -4.369068) 153: 1387.58 21.600819 ( 2.472801 -0.442687 3.910256) 154: 1392.87 78.088848 ( -1.894453 -8.631314 0.017818) 155: 1394.30 29.646541 ( 5.073820 -1.537633 1.240394) 156: 1395.61 52.315694 ( 2.778393 -4.208475 -5.185071) 157: 1398.26 1.676328 ( -0.783725 0.362742 -0.964636) 158: 1419.70 29.832522 ( 5.234075 -0.042593 -1.560502) 159: 1420.88 27.429958 ( -1.319283 1.520455 -4.835046) 160: 1421.81 4.822879 ( 0.703595 -0.098428 -2.078015) 161: 1423.75 1.027817 ( -0.536156 -0.452769 -0.731679) 162: 1426.26 0.819464 ( -0.894958 -0.102309 -0.089705) 163: 1434.84 7.540595 ( 0.095835 -2.734414 0.233224) 164: 1435.50 25.859870 ( -0.363496 -4.978808 -0.969127) 165: 1437.54 2.166880 ( 1.237033 0.773308 0.196531) 166: 1441.24 2.122928 ( -0.137632 1.280877 0.680690) 167: 1441.40 4.195964 ( -0.281010 0.189878 -2.020135) 168: 1446.18 1.336670 ( 0.803551 -0.823240 -0.115114) 169: 1448.25 0.911454 ( 0.798811 0.491078 -0.179436) 170: 1453.67 1.838241 ( 1.313039 0.271186 0.201560) 171: 1455.78 4.116223 ( -1.096877 -0.349593 -1.670589) 172: 1456.35 6.139678 ( 1.461251 -0.947647 1.762495) 173: 1459.37 6.280825 ( -0.533409 1.952274 1.478149) 174: 1462.18 5.025926 ( 1.328000 -0.683589 1.671839) 175: 1462.33 2.412233 ( 0.890523 1.272426 -0.011554) 176: 1464.95 5.111421 ( -1.048287 -0.721833 1.868548) 177: 1475.53 2.128969 ( 0.183504 0.744746 1.241229) 178: 1481.04 1.555557 ( -1.012608 0.697868 0.207756) 179: 1483.67 7.443403 ( -0.404795 -2.640480 0.554444) 180: 1515.95 1.423470 ( -0.232966 1.102901 0.390904) 181: 1603.36 0.223322 ( 0.441620 0.133931 0.101767) 182: 1605.19 0.474032 ( 0.354606 -0.391885 -0.441262) 183: 1607.39 1.082066 ( -0.293116 -0.996171 -0.061584) 184: 1635.09 0.009282 ( 0.040955 0.053384 0.068956) 185: 1665.48 0.200659 ( 0.070171 0.440629 0.039762) 186: 3042.63 19.754745 ( 4.311342 1.078574 -0.061292) 187: 3043.55 7.063399 ( 1.412969 -1.400164 -1.762514) 188: 3046.97 23.617442 ( 4.858745 -0.086206 -0.051067) 189: 3047.92 5.670634 ( 1.051678 -1.852425 -1.064485) 190: 3048.56 6.178072 ( 1.176866 1.755553 -1.308087) 191: 3050.06 8.042861 ( 1.617586 -2.273656 0.506720) 192: 3053.60 40.289189 ( 1.581919 0.204416 6.143691) 193: 3054.27 21.202065 ( -4.147333 1.375974 1.452029) 194: 3055.13 11.815061 ( -1.167956 -2.254386 2.317042) 195: 3143.85 3.523100 ( -1.452935 1.131563 0.362830) 196: 3145.20 3.231120 ( -0.036101 -0.913117 1.547913) 197: 3145.52 5.413249 ( 0.168700 -2.105975 0.974505) 198: 3146.16 13.821406 ( 1.225649 3.298740 1.198960) 199: 3147.59 9.217278 ( 0.499910 -2.990134 0.162687) 200: 3150.68 14.204948 ( 0.934319 -0.462001 -3.621954) 201: 3151.00 2.347061 ( 0.186131 1.419954 -0.544194) 202: 3151.63 15.103786 ( -3.478786 1.378739 1.049242) 203: 3152.79 13.289071 ( -1.796138 0.333308 -3.154658) 204: 3156.16 20.849253 ( -1.611808 -3.837188 -1.878115) 205: 3156.97 13.619429 ( -0.591466 -3.354347 -1.420548) 206: 3157.47 30.758997 ( -0.185222 5.525312 0.442288) 207: 3158.28 10.454311 ( -3.110134 -0.867772 0.168377) 208: 3158.66 13.192334 ( -0.767109 -2.777407 2.211309) 209: 3160.87 9.723568 ( -2.361572 -1.090539 1.719671) 210: 3168.34 4.908163 ( -1.770792 0.380633 -1.275766) 211: 3171.40 0.690875 ( 0.690248 -0.217646 -0.408733) 212: 3174.25 1.267703 ( -0.021381 -1.088187 -0.288262) 213: 3174.58 0.387532 ( 0.124893 -0.609230 0.027793) 214: 3182.95 2.593006 ( -0.964339 0.292604 -1.255962) 215: 3193.87 13.176994 ( 0.254559 -3.597678 -0.410980) 216: 3199.60 14.853212 ( -2.315338 0.318543 -3.064466) 217: 3204.84 8.428531 ( -0.172296 2.841069 0.571989) 218: 3294.29 6.159767 ( -2.319776 -0.505530 0.723082) 219: 3294.57 5.521753 ( 0.267341 -2.027731 1.156974) 220: 3295.41 5.446012 ( -0.296800 -1.538830 -1.729139) 221: 3316.18 0.025137 ( 0.004090 -0.078989 0.137409) 222: 3317.27 0.137923 ( -0.078225 0.359733 0.048949) 223: 3317.84 0.107759 ( 0.291666 0.014559 0.149926) 224: 3793.92 13.520850 ( 0.629892 3.586485 -0.511086) The first frequency considered to be a vibration is 8 The total number of vibrations considered is 217 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 533.39 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 case some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strinctly harmonic ------------ 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 excietd 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 ... -2860.11901508 Eh Zero point energy ... 0.63100607 Eh 395.96 kcal/mol Thermal vibrational correction ... 0.03229636 Eh 20.27 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 -2859.45288010 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03512891 Eh 22.04 kcal/mol Non-thermal (ZPE) correction 0.63100607 Eh 395.96 kcal/mol ----------------------------------------------------------------------- Total correction 0.66613497 Eh 418.01 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2859.45288010 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2859.45193589 Eh ------- 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 ... 0.00130891 Eh 0.82 kcal/mol Vibrational entropy ... 0.05973704 Eh 37.49 kcal/mol Rotational entropy ... 0.01653923 Eh 10.38 kcal/mol Translational entropy ... 0.02124220 Eh 13.33 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.09882738 Eh 62.01 kcal/mol CAUTION: The rotational entropy is not quite correctly treated here because it includes a symmetry number that is not yet correctly implemented in ORCA! For a nonlinear molecule the correct rotational entropy is: S(rot) = R*(ln(qrot/sn)+1.5) R = 8.31441 J/mol/K = 1.987191683e-3 kcal/mol/K qrot = 27115813.9811391 sn is the rotational symmetry number. We have assumed 3 here if it is different for your molecule then you should correct the printed rotational entropy by manually evaluating the equation as given above For convenience we print out the resulting values for sn=1 - 12: sn= 1 qrot/sn= 27115813.9811 T*S(rot)= 11.03 kcal/mol T*S(tot)= 62.67 kcal/mol sn= 2 qrot/sn= 13557906.9906 T*S(rot)= 10.62 kcal/mol T*S(tot)= 62.26 kcal/mol sn= 3 qrot/sn= 9038604.6604 T*S(rot)= 10.38 kcal/mol T*S(tot)= 62.01 kcal/mol sn= 4 qrot/sn= 6778953.4953 T*S(rot)= 10.21 kcal/mol T*S(tot)= 61.84 kcal/mol sn= 5 qrot/sn= 5423162.7962 T*S(rot)= 10.08 kcal/mol T*S(tot)= 61.71 kcal/mol sn= 6 qrot/sn= 4519302.3302 T*S(rot)= 9.97 kcal/mol T*S(tot)= 61.60 kcal/mol sn= 7 qrot/sn= 3873687.7116 T*S(rot)= 9.88 kcal/mol T*S(tot)= 61.51 kcal/mol sn= 8 qrot/sn= 3389476.7476 T*S(rot)= 9.80 kcal/mol T*S(tot)= 61.43 kcal/mol sn= 9 qrot/sn= 3012868.2201 T*S(rot)= 9.73 kcal/mol T*S(tot)= 61.36 kcal/mol sn=10 qrot/sn= 2711581.3981 T*S(rot)= 9.67 kcal/mol T*S(tot)= 61.30 kcal/mol sn=11 qrot/sn= 2465073.9983 T*S(rot)= 9.61 kcal/mol T*S(tot)= 61.25 kcal/mol sn=12 qrot/sn= 2259651.1651 T*S(rot)= 9.56 kcal/mol T*S(tot)= 61.19 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2859.45193589 Eh Total entropy correction ... -0.09882738 Eh -62.01 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2859.55076328 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.56825180 Eh 356.58 kcal/mol Total Time for Numerical Frequencies : 52877.066 sec Time for Reference State(s) : 319.683 sec Time for Displacements : 52449.592 sec Timings for individual modules: Sum of individual times ... 1923.834 sec (= 32.064 min) GTO integral calculation ... 19.455 sec (= 0.324 min) 1.0 % SCF iterations ... 1595.866 sec (= 26.598 min) 83.0 % SCF Gradient evaluation ... 308.512 sec (= 5.142 min) 16.0 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 15 hours 8 minutes 20 seconds 904 msec