***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 017_Freq_OH.inp | 1> #Calculationg Frequencies for [MnV(O)(tf4tmap,O)]3++H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 14000 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 3 4 | 12> Mn -0.0018444060025 -0.04900369251342 0.28027477038047 newGTO "def2-TZVPP" end | 13> O 0.01042747948205 -0.10485472774474 2.23939129802074 newGTO "def2-TZVP" end | 14> H 0.07582634382161 0.80128937244673 2.55382146101079 newGTO "def2-TZVP" end | 15> N 2.0285012113199 -0.05247692246598 0.31841202671643 newGTO "def2-TZVP" end | 16> N 0.00874228951039 1.98307674525633 0.35518844529639 newGTO "def2-TZVP" end | 17> N -2.03057611541023 -0.03565019865904 0.34607160049979 newGTO "def2-TZVP" end | 18> N -0.01022667068715 -2.07441880074367 0.33609000040516 newGTO "def2-TZVP" end | 19> O -0.01431632882724 -0.03581248294177 -1.40714556853212 newGTO "def2-TZVP" end | 20> C 2.83436112957518 -1.14465380719758 0.29919349605262 | 21> C 2.84445762130967 1.03231191927871 0.27848221463953 | 22> C 2.40830321824321 -2.47553415351507 0.28701477757555 | 23> C 1.0756004784815 -2.89090478348622 0.30688818116711 | 24> C -1.10302395077647 -2.88168681913559 0.31795806640507 | 25> C -2.43233929963785 -2.45492107860244 0.31347006155235 | 26> C -2.84642478668729 -1.12030701221361 0.33364740393751 | 27> C -2.83670135600808 1.05668354820282 0.31404795562308 | 28> C -2.41036693226417 2.38554073029246 0.28681053617857 | 29> C -1.07776260250108 2.80072045735499 0.31761771222863 | 30> C 1.10157491942888 2.79168183528762 0.30532745382597 | 31> C 2.43005506781345 2.36507197777282 0.25864116284448 | 32> C 4.22263543201466 0.61647590948325 0.24526990590638 | 33> C 4.21665773217894 -0.739620583024 0.25895012886863 | 34> C 0.65886213957984 -4.26903793637711 0.28723048864945 | 35> C -0.69809536443658 -4.26333814559153 0.29411447410899 | 36> C -4.22536050626315 -0.70262124377668 0.30720236083831 | 37> C -4.21899993332078 0.65343936396929 0.29361418849224 | 38> C -0.6612085771917 4.17709481369375 0.2722510306995 | 39> C 0.69602331930329 4.17151950224901 0.26522239199261 | 40> H 5.08682528484886 1.27797323712343 0.21885902966545 | 41> H 5.07650715113772 -1.40658155595845 0.23971192029643 | 42> H 1.32270823206348 -5.1321967533615 0.27630814411115 | 43> H -1.36908934923237 -5.12099992849762 0.29034781730943 | 44> H -5.09145416588157 -1.36167971350397 0.29472555748751 | 45> H -5.07734181662587 1.32273796540667 0.2739009385257 | 46> H -1.3238110992877 5.04063036018412 0.24839729887149 | 47> H 1.36537194870339 5.02958758439331 0.23392659237128 | 48> C 3.47970277020424 3.40022976318474 0.08804774189699 | 49> C 4.10845533360142 4.02513264608497 1.15838470911897 | 50> C 5.09795402360663 4.98349761443878 0.96539984922512 | 51> C 5.50789645245063 5.37000382732592 -0.32028617659448 | 52> C 4.8767710181169 4.74004062840646 -1.40058309964073 | 53> C 3.88756573439599 3.78052639448368 -1.1833360339271 | 54> C -3.4523056318457 3.42926776979707 0.120109269199 | 55> C -4.07766481602781 4.05523721981117 1.19179327922986 | 56> C -3.85689956384071 3.81579711462271 -1.15045488383511 | 57> C -4.84139746278191 4.78051985390946 -1.36577710064089 | 58> C -5.4704143896747 5.41020069319008 -0.28411738164561 | 59> C -5.0619692896781 5.01940512045474 1.00071223946851 | 60> C -3.502127110372 -3.47826100024499 0.22329644351279 | 61> C -3.86175439162832 -4.03773931913812 -0.99542155897073 | 62> C -4.93004549496562 -4.92379112289013 -1.13410686615702 | 63> C -5.68517796099 -5.30973379438382 -0.01954734001108 | 64> C -5.29970792046805 -4.77279646341141 1.21863407845211 | 65> C -4.24319196982736 -3.87754727145626 1.32963584379025 | 66> C 3.46885360357898 -3.50835090680691 0.19311503982037 | 67> C 3.82299794589905 -4.06926028525146 -1.02651096205072 | 68> C 4.88309852365602 -4.96507998304942 -1.16647032673011 | 69> C 5.63500579028768 -5.35936424656896 -0.05264731167132 | 70> C 5.25516087949577 -4.82013072114653 1.18635489376423 | 71> C 4.20616262557526 -3.91621779376176 1.29888427673562 | 72> F 3.93360771572577 -3.436659787142 2.49475524301296 | 73> N 6.77936454381928 -6.29495478063065 -0.10638352346046 | 74> F 5.88600245143369 -5.14093677671261 2.30426627259205 | 75> F 3.1633643217781 -3.74459307962607 -2.11973599889873 | 76> F 5.11959406696856 -5.38723688330434 -2.3921409748551 | 77> F -3.20058482950836 -3.71887596064308 -2.08950942141578 | 78> F -5.17217788541584 -5.34321694449427 -2.35968838863113 | 79> N -6.83602708394458 -6.23747181838219 -0.07111317719102 | 80> F -5.93139981799476 -5.08873407902737 2.3374679013116 | 81> F -3.96656491962877 -3.39832232676613 2.52481018244283 | 82> F -3.30583528710685 3.25975890202263 -2.21107846964073 | 83> F -5.12663584238243 5.04536745416787 -2.62447239293271 | 84> N -6.52297946616097 6.44213858382762 -0.41674389358002 | 85> F -5.60137887581077 5.5542006880734 2.08465219268361 | 86> F -3.74826893373571 3.738672273231 2.4270638072851 | 87> F 3.33436583137807 3.22478860297387 -2.24294381348683 | 88> N 6.56367147024993 6.39845256395297 -0.45463397217517 | 89> F 5.16437142133042 4.99963168473444 -2.65979955222849 | 90> F 3.77639223848558 3.71386381931888 2.39424932833789 | 91> F 5.63982588391375 5.51758665313969 2.04849497766437 | 92> C -7.18992842019498 -6.70874370124814 -1.44972003343276 | 93> C -8.06252407369985 -5.55124435491828 0.46458884880457 | 94> C -6.51505961488186 -7.46101947794073 0.73867245999688 | 95> H -7.45623847495517 -5.84829122477722 -2.07313528371552 | 96> H -8.05639071337911 -7.37238794918862 -1.33547456149712 | 97> H -6.3488935719815 -7.26509528382842 -1.8756010911458 | 98> H -8.26576638907218 -4.67715636352257 -0.1676370336192 | 99> H -7.90009922548594 -5.24932810454107 1.50366823121614 |100> H -8.89334944036398 -6.26715512228858 0.40623245558362 |101> C 6.91975975373912 6.73962139468509 -1.87050928464311 |102> C 7.82635878931336 5.9030195034803 0.19449551100093 |103> C 6.09951357679249 7.67720474151235 0.1870295108167 |104> H 8.14253192734944 4.99330851156549 -0.33222889380109 |105> H 7.6447651813391 5.69504329747233 1.25384523357377 |106> H 8.58555316131658 6.68999086396771 0.08917810588002 |107> H 5.20331855483367 8.01761887862263 -0.34779794926487 |108> H 6.90880415916467 8.41302650122707 0.085032005874 |109> H 5.87858395758576 7.50600207545178 1.24539137608541 |110> H 7.30660878099622 5.84910209986412 -2.37678857620862 |111> H 7.70243967283723 7.50727246971249 -1.81508142862796 |112> H 6.03956882852843 7.14036102742837 -2.38440538900126 |113> C -6.87726760560218 6.78680113643888 -1.83221979510374 |114> C -6.05484583529021 7.71824505172502 0.22671826656972 |115> C -7.78755234906317 5.94938952867051 0.23133351188068 |116> H -8.10354008956024 5.03894909810751 -0.29433408812836 |117> H -8.54565234301059 6.73696815577005 0.12320151267036 |118> H -7.60797357396418 5.74317972313883 1.2913124860699 |119> H -5.15841808570716 8.05744802684135 -0.30852132660479 |120> H -5.83323453133188 7.54427130305647 1.28449578886648 |121> H -6.86235508769995 8.45631367903275 0.12711692994839 |122> H -5.99546649811013 7.18637908775917 -2.34437487910208 |123> H -7.65811456685224 7.55630527234937 -1.7760972808895 |124> H -7.26546537108471 5.89782275693006 -2.34031049854197 |125> H -5.6481268987719 -7.95363053097923 0.27895501393821 |126> H -7.39271920412947 -8.12151432432063 0.70985960628873 |127> H -6.29384171404391 -7.17462659414772 1.7723171244056 |128> C 7.12565829878848 -6.7701950244267 -1.48548981854104 |129> C 6.45440903407504 -7.51588203816153 0.70589654328662 |130> C 8.01120989390645 -5.61485515794889 0.42500650587668 |131> H 6.27908246827664 -7.32076852721325 -1.9080138605585 |132> H 7.98792946587599 -7.43956821309156 -1.373187841926 |133> H 7.39617425520944 -5.91244070346344 -2.11074097492571 |134> H 5.58425706956372 -8.00546792606434 0.24896794608958 |135> H 6.23695221508295 -7.2270316278456 1.73949971578728 |136> H 7.32923069577661 -8.18022756388869 0.67652008248335 |137> H 8.21879350940307 -4.74351992789141 -0.20955752020794 |138> H 8.83748514159629 -6.33597945440513 0.36697706395665 |139> H 7.85262116908697 -5.30983802233453 1.46391225087191 |140> * |141> |142> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn -0.001844 -0.049004 0.280275 O 0.010427 -0.104855 2.239391 H 0.075826 0.801289 2.553821 N 2.028501 -0.052477 0.318412 N 0.008742 1.983077 0.355188 N -2.030576 -0.035650 0.346072 N -0.010227 -2.074419 0.336090 O -0.014316 -0.035812 -1.407146 C 2.834361 -1.144654 0.299193 C 2.844458 1.032312 0.278482 C 2.408303 -2.475534 0.287015 C 1.075600 -2.890905 0.306888 C -1.103024 -2.881687 0.317958 C -2.432339 -2.454921 0.313470 C -2.846425 -1.120307 0.333647 C -2.836701 1.056684 0.314048 C -2.410367 2.385541 0.286811 C -1.077763 2.800720 0.317618 C 1.101575 2.791682 0.305327 C 2.430055 2.365072 0.258641 C 4.222635 0.616476 0.245270 C 4.216658 -0.739621 0.258950 C 0.658862 -4.269038 0.287230 C -0.698095 -4.263338 0.294114 C -4.225361 -0.702621 0.307202 C -4.219000 0.653439 0.293614 C -0.661209 4.177095 0.272251 C 0.696023 4.171520 0.265222 H 5.086825 1.277973 0.218859 H 5.076507 -1.406582 0.239712 H 1.322708 -5.132197 0.276308 H -1.369089 -5.121000 0.290348 H -5.091454 -1.361680 0.294726 H -5.077342 1.322738 0.273901 H -1.323811 5.040630 0.248397 H 1.365372 5.029588 0.233927 C 3.479703 3.400230 0.088048 C 4.108455 4.025133 1.158385 C 5.097954 4.983498 0.965400 C 5.507896 5.370004 -0.320286 C 4.876771 4.740041 -1.400583 C 3.887566 3.780526 -1.183336 C -3.452306 3.429268 0.120109 C -4.077665 4.055237 1.191793 C -3.856900 3.815797 -1.150455 C -4.841397 4.780520 -1.365777 C -5.470414 5.410201 -0.284117 C -5.061969 5.019405 1.000712 C -3.502127 -3.478261 0.223296 C -3.861754 -4.037739 -0.995422 C -4.930045 -4.923791 -1.134107 C -5.685178 -5.309734 -0.019547 C -5.299708 -4.772796 1.218634 C -4.243192 -3.877547 1.329636 C 3.468854 -3.508351 0.193115 C 3.822998 -4.069260 -1.026511 C 4.883099 -4.965080 -1.166470 C 5.635006 -5.359364 -0.052647 C 5.255161 -4.820131 1.186355 C 4.206163 -3.916218 1.298884 F 3.933608 -3.436660 2.494755 N 6.779365 -6.294955 -0.106384 F 5.886002 -5.140937 2.304266 F 3.163364 -3.744593 -2.119736 F 5.119594 -5.387237 -2.392141 F -3.200585 -3.718876 -2.089509 F -5.172178 -5.343217 -2.359688 N -6.836027 -6.237472 -0.071113 F -5.931400 -5.088734 2.337468 F -3.966565 -3.398322 2.524810 F -3.305835 3.259759 -2.211078 F -5.126636 5.045367 -2.624472 N -6.522979 6.442139 -0.416744 F -5.601379 5.554201 2.084652 F -3.748269 3.738672 2.427064 F 3.334366 3.224789 -2.242944 N 6.563671 6.398453 -0.454634 F 5.164371 4.999632 -2.659800 F 3.776392 3.713864 2.394249 F 5.639826 5.517587 2.048495 C -7.189928 -6.708744 -1.449720 C -8.062524 -5.551244 0.464589 C -6.515060 -7.461019 0.738672 H -7.456238 -5.848291 -2.073135 H -8.056391 -7.372388 -1.335475 H -6.348894 -7.265095 -1.875601 H -8.265766 -4.677156 -0.167637 H -7.900099 -5.249328 1.503668 H -8.893349 -6.267155 0.406232 C 6.919760 6.739621 -1.870509 C 7.826359 5.903020 0.194496 C 6.099514 7.677205 0.187030 H 8.142532 4.993309 -0.332229 H 7.644765 5.695043 1.253845 H 8.585553 6.689991 0.089178 H 5.203319 8.017619 -0.347798 H 6.908804 8.413027 0.085032 H 5.878584 7.506002 1.245391 H 7.306609 5.849102 -2.376789 H 7.702440 7.507272 -1.815081 H 6.039569 7.140361 -2.384405 C -6.877268 6.786801 -1.832220 C -6.054846 7.718245 0.226718 C -7.787552 5.949390 0.231334 H -8.103540 5.038949 -0.294334 H -8.545652 6.736968 0.123202 H -7.607974 5.743180 1.291312 H -5.158418 8.057448 -0.308521 H -5.833235 7.544271 1.284496 H -6.862355 8.456314 0.127117 H -5.995466 7.186379 -2.344375 H -7.658115 7.556305 -1.776097 H -7.265465 5.897823 -2.340310 H -5.648127 -7.953631 0.278955 H -7.392719 -8.121514 0.709860 H -6.293842 -7.174627 1.772317 C 7.125658 -6.770195 -1.485490 C 6.454409 -7.515882 0.705897 C 8.011210 -5.614855 0.425007 H 6.279082 -7.320769 -1.908014 H 7.987929 -7.439568 -1.373188 H 7.396174 -5.912441 -2.110741 H 5.584257 -8.005468 0.248968 H 6.236952 -7.227032 1.739500 H 7.329231 -8.180228 0.676520 H 8.218794 -4.743520 -0.209558 H 8.837485 -6.335979 0.366977 H 7.852621 -5.309838 1.463912 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 -0.003485 -0.092604 0.529643 1 O 8.0000 0 15.999 0.019705 -0.198147 4.231836 2 H 1.0000 0 1.008 0.143291 1.514217 4.826023 3 N 7.0000 0 14.007 3.833312 -0.099167 0.601712 4 N 7.0000 0 14.007 0.016521 3.747472 0.671209 5 N 7.0000 0 14.007 -3.837233 -0.067369 0.653981 6 N 7.0000 0 14.007 -0.019326 -3.920083 0.635118 7 O 8.0000 0 15.999 -0.027054 -0.067676 -2.659120 8 C 6.0000 0 12.011 5.356166 -2.163082 0.565394 9 C 6.0000 0 12.011 5.375246 1.950787 0.526255 10 C 6.0000 0 12.011 4.551034 -4.678082 0.542379 11 C 6.0000 0 12.011 2.032590 -5.463018 0.579935 12 C 6.0000 0 12.011 -2.084413 -5.445599 0.600854 13 C 6.0000 0 12.011 -4.596455 -4.639129 0.592373 14 C 6.0000 0 12.011 -5.378963 -2.117073 0.630502 15 C 6.0000 0 12.011 -5.360589 1.996843 0.593465 16 C 6.0000 0 12.011 -4.554933 4.508019 0.541993 17 C 6.0000 0 12.011 -2.036676 5.292595 0.600210 18 C 6.0000 0 12.011 2.081675 5.275514 0.576985 19 C 6.0000 0 12.011 4.592139 4.469338 0.488761 20 C 6.0000 0 12.011 7.979625 1.164971 0.463493 21 C 6.0000 0 12.011 7.968328 -1.397680 0.489345 22 C 6.0000 0 12.011 1.245069 -8.067313 0.542787 23 C 6.0000 0 12.011 -1.319209 -8.056542 0.555796 24 C 6.0000 0 12.011 -7.984774 -1.327762 0.580528 25 C 6.0000 0 12.011 -7.972754 1.234821 0.554850 26 C 6.0000 0 12.011 -1.249503 7.893565 0.514480 27 C 6.0000 0 12.011 1.315293 7.883029 0.501198 28 H 1.0000 0 1.008 9.612707 2.415019 0.413584 29 H 1.0000 0 1.008 9.593208 -2.658054 0.452990 30 H 1.0000 0 1.008 2.499556 -9.698446 0.522147 31 H 1.0000 0 1.008 -2.587204 -9.677287 0.548678 32 H 1.0000 0 1.008 -9.621454 -2.573202 0.556951 33 H 1.0000 0 1.008 -9.594786 2.499613 0.517598 34 H 1.0000 0 1.008 -2.501640 9.525411 0.469403 35 H 1.0000 0 1.008 2.580179 9.504543 0.442057 36 C 6.0000 0 12.011 6.575685 6.425503 0.166386 37 C 6.0000 0 12.011 7.763855 7.606398 2.189030 38 C 6.0000 0 12.011 9.633737 9.417446 1.824341 39 C 6.0000 0 12.011 10.408416 10.147837 -0.605253 40 C 6.0000 0 12.011 9.215762 8.957379 -2.646718 41 C 6.0000 0 12.011 7.346435 7.144160 -2.236181 42 C 6.0000 0 12.011 -6.523912 6.480377 0.226974 43 C 6.0000 0 12.011 -7.705670 7.663288 2.252163 44 C 6.0000 0 12.011 -7.288484 7.210812 -2.174045 45 C 6.0000 0 12.011 -9.148915 9.033873 -2.580945 46 C 6.0000 0 12.011 -10.337585 10.223798 -0.536904 47 C 6.0000 0 12.011 -9.565736 9.485301 1.891072 48 C 6.0000 0 12.011 -6.618061 -6.572961 0.421969 49 C 6.0000 0 12.011 -7.297658 -7.630222 -1.881074 50 C 6.0000 0 12.011 -9.316436 -9.304617 -2.143151 51 C 6.0000 0 12.011 -10.743429 -10.033943 -0.036939 52 C 6.0000 0 12.011 -10.014997 -9.019278 2.302885 53 C 6.0000 0 12.011 -8.018471 -7.327502 2.512648 54 C 6.0000 0 12.011 6.555183 -6.629822 0.364935 55 C 6.0000 0 12.011 7.224419 -7.689788 -1.939825 56 C 6.0000 0 12.011 9.227719 -9.382641 -2.204309 57 C 6.0000 0 12.011 10.648618 -10.127731 -0.099489 58 C 6.0000 0 12.011 9.930815 -9.108727 2.241886 59 C 6.0000 0 12.011 7.948495 -7.400579 2.454536 60 F 9.0000 0 18.998 7.433441 -6.494346 4.714404 61 N 7.0000 0 14.007 12.811142 -11.895741 -0.201036 62 F 9.0000 0 18.998 11.122933 -9.714963 4.354432 63 F 9.0000 0 18.998 5.977892 -7.076255 -4.005721 64 F 9.0000 0 18.998 9.674631 -10.180402 -4.520491 65 F 9.0000 0 18.998 -6.048229 -7.027657 -3.948601 66 F 9.0000 0 18.998 -9.774000 -10.097217 -4.459165 67 N 7.0000 0 14.007 -12.918219 -11.787114 -0.134384 68 F 9.0000 0 18.998 -11.208721 -9.616314 4.417174 69 F 9.0000 0 18.998 -7.495721 -6.421899 4.771200 70 F 9.0000 0 18.998 -6.247123 6.160052 -4.178333 71 F 9.0000 0 18.998 -9.687938 9.534363 -4.959534 72 N 7.0000 0 14.007 -12.326645 12.173878 -0.787532 73 F 9.0000 0 18.998 -10.585072 10.495918 3.939422 74 F 9.0000 0 18.998 -7.083202 7.065067 4.586486 75 F 9.0000 0 18.998 6.301038 6.093967 -4.238550 76 N 7.0000 0 14.007 12.403542 12.091323 -0.859134 77 F 9.0000 0 18.998 9.759248 9.447935 -5.026293 78 F 9.0000 0 18.998 7.136347 7.018186 4.524476 79 F 9.0000 0 18.998 10.657726 10.426728 3.871094 80 C 6.0000 0 12.011 -13.586996 -12.677688 -2.739574 81 C 6.0000 0 12.011 -15.235962 -10.490332 0.877946 82 C 6.0000 0 12.011 -12.311678 -14.099283 1.395889 83 H 1.0000 0 1.008 -14.090249 -11.051669 -3.917658 84 H 1.0000 0 1.008 -15.224372 -13.931794 -2.523681 85 H 1.0000 0 1.008 -11.997670 -13.729040 -3.544372 86 H 1.0000 0 1.008 -15.620035 -8.838545 -0.316788 87 H 1.0000 0 1.008 -14.929024 -9.919793 2.841521 88 H 1.0000 0 1.008 -16.805995 -11.843207 0.767668 89 C 6.0000 0 12.011 13.076451 12.736039 -3.534750 90 C 6.0000 0 12.011 14.789675 11.155090 0.367543 91 C 6.0000 0 12.011 11.526410 14.507814 0.353435 92 H 1.0000 0 1.008 15.387155 9.435986 -0.627822 93 H 1.0000 0 1.008 14.446513 10.762072 2.369424 94 H 1.0000 0 1.008 16.224344 12.642251 0.168522 95 H 1.0000 0 1.008 9.832847 15.151104 -0.657243 96 H 1.0000 0 1.008 13.055748 15.898316 0.160687 97 H 1.0000 0 1.008 11.108914 14.184288 2.353449 98 H 1.0000 0 1.008 13.807490 11.053201 -4.491479 99 H 1.0000 0 1.008 14.555502 14.186689 -3.430007 100 H 1.0000 0 1.008 11.413131 13.493327 -4.505873 101 C 6.0000 0 12.011 -12.996152 12.825195 -3.462394 102 C 6.0000 0 12.011 -11.442000 14.585369 0.428435 103 C 6.0000 0 12.011 -14.716341 11.242717 0.437157 104 H 1.0000 0 1.008 -15.313471 9.522234 -0.556211 105 H 1.0000 0 1.008 -16.148943 12.731025 0.232817 106 H 1.0000 0 1.008 -14.376986 10.853037 2.440227 107 H 1.0000 0 1.008 -9.747997 15.226370 -0.583021 108 H 1.0000 0 1.008 -11.023216 14.256607 2.427345 109 H 1.0000 0 1.008 -12.967972 15.980117 0.240216 110 H 1.0000 0 1.008 -11.329790 13.580288 -4.430226 111 H 1.0000 0 1.008 -14.471739 14.279348 -3.356337 112 H 1.0000 0 1.008 -13.729740 11.145270 -4.422546 113 H 1.0000 0 1.008 -10.673413 -15.030183 0.527149 114 H 1.0000 0 1.008 -13.970215 -15.347438 1.341440 115 H 1.0000 0 1.008 -11.893637 -13.558079 3.349194 116 C 6.0000 0 12.011 13.465543 -12.793814 -2.807169 117 C 6.0000 0 12.011 12.197065 -14.202959 1.333951 118 C 6.0000 0 12.011 15.138993 -10.610539 0.803146 119 H 1.0000 0 1.008 11.865746 -13.834248 -3.605624 120 H 1.0000 0 1.008 15.094999 -14.058746 -2.594949 121 H 1.0000 0 1.008 13.976744 -11.172894 -3.988722 122 H 1.0000 0 1.008 10.552717 -15.128142 0.470481 123 H 1.0000 0 1.008 11.786132 -13.657111 3.287178 124 H 1.0000 0 1.008 13.850239 -15.458390 1.278438 125 H 1.0000 0 1.008 15.531269 -8.963954 -0.396006 126 H 1.0000 0 1.008 16.700427 -11.973266 0.693486 127 H 1.0000 0 1.008 14.839303 -10.034140 2.766393 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.959950893819 0.00000000 0.00000000 H 2 1 0 0.961374260716 107.48708791 0.00000000 N 1 2 3 2.030706733979 88.56280006 86.09058207 N 1 2 3 2.033488392487 89.51982789 356.31857069 N 1 2 3 2.029842330677 88.51268729 266.45311378 N 1 2 3 2.026201362874 86.79009056 176.28079454 O 1 2 3 1.687517987177 178.81319450 179.15275154 C 4 1 2 1.357435047180 126.48899497 90.17267328 C 4 1 2 1.357993403544 126.78608799 265.45727452 C 9 4 1 1.397467767502 125.82978414 358.09121397 C 7 1 2 1.358868170256 126.63581328 267.65594510 C 7 1 2 1.358755429030 126.64478168 92.49437760 C 13 7 1 1.396147712887 125.74642817 357.13963139 C 6 1 2 1.357292827018 126.52706724 269.60129039 C 6 1 2 1.357960394081 126.71478166 94.70478287 C 16 6 1 1.395838217086 125.79872017 357.07682773 C 5 1 2 1.360310876338 126.54680686 266.09374162 C 5 1 2 1.360371812083 126.64252257 93.82662742 C 10 4 1 1.395841150417 125.78541472 2.81579027 C 10 4 1 1.439929415775 110.18638057 183.39426886 C 21 10 4 1.356178667575 106.51822226 0.31446910 C 12 7 1 1.439898696118 110.12740858 183.26631036 C 23 12 7 1.356986936038 106.57835399 0.48864749 C 15 6 1 1.441049777135 110.10351258 183.62856782 C 25 15 6 1.356143601244 106.59031458 0.45949099 C 18 5 1 1.438743118344 110.15958149 185.14884441 C 27 18 5 1.357261546911 106.60390059 0.79380953 H 21 10 4 1.088623144435 125.79392520 180.54850849 H 22 21 10 1.088369455365 127.52516303 179.82886244 H 23 12 7 1.088969272043 125.61529856 180.87824173 H 24 23 12 1.088958607658 127.79516918 180.42648374 H 25 15 6 1.088407995364 125.88387096 180.12367708 H 26 25 15 1.088622992016 127.68051108 180.05852493 H 27 18 5 1.088717016888 125.68067520 180.77473570 H 28 27 18 1.088709257951 127.71304992 179.94422849 C 20 10 4 1.484053252112 117.23562754 185.51639766 C 37 20 10 1.389767830408 123.03104405 267.33954384 C 38 37 20 1.390975997722 121.65364791 179.40270881 C 39 38 37 1.403719489269 121.63673189 0.19143050 C 40 39 38 1.400790629537 116.80472231 359.73101819 C 37 20 10 1.388306317340 120.27360954 86.76226986 C 17 16 6 1.484180480633 117.21031231 174.18204641 C 43 17 16 1.389754826920 123.09537543 92.04906304 C 43 17 16 1.388320730665 120.21016525 272.69809498 C 45 43 17 1.395094883428 122.64509338 179.29223455 C 46 45 43 1.400766933280 120.56790960 0.10334261 C 44 43 17 1.391038102007 121.64644646 180.74658017 C 14 13 7 1.483172895051 118.42752856 176.94518355 C 49 14 13 1.388388036650 121.21386714 279.21424190 C 50 49 14 1.394835938321 122.79556160 185.11029872 C 51 50 49 1.400506952588 120.58952404 358.90822808 C 52 51 50 1.403560499073 116.65088313 359.35608944 C 53 52 51 1.389251043391 121.72667352 1.54678592 C 11 9 4 1.483339046364 116.46638680 176.83408018 C 55 11 9 1.388353388178 121.28469953 263.75556533 C 56 55 11 1.394953328855 122.78171710 174.92305684 C 57 56 55 1.400509309840 120.59757054 1.07133142 C 58 57 56 1.403631510144 116.65234124 0.62983165 C 59 58 57 1.389287147804 121.72094454 358.53012540 F 60 59 58 1.316954603842 117.82283013 181.43042180 N 58 57 56 1.479112634206 124.37158833 180.43363743 F 59 58 57 1.323103724235 121.57692410 179.03477533 F 56 55 11 1.317446884573 120.11111990 356.09639946 F 57 56 55 1.317731053028 115.81382912 181.62856155 F 50 49 14 1.317515571830 120.09413222 3.81741992 F 51 50 49 1.317799750555 115.80922580 178.23417444 N 52 51 50 1.479124937435 124.37589832 179.73267786 F 53 52 51 1.323117664282 121.56743194 181.11175737 F 54 53 52 1.317050026494 117.82121866 178.49640042 F 45 43 17 1.318246077836 119.80620118 359.51073172 F 46 45 43 1.317504847580 116.05552451 180.15903277 N 47 46 45 1.479992852023 124.30522065 180.01836028 F 48 44 43 1.323591637527 117.12522926 179.75938347 F 44 43 17 1.317045287815 120.16220604 0.49284745 F 42 37 20 1.318196977737 119.82527359 0.38287161 N 40 39 38 1.480005750751 118.86889600 179.83288349 F 41 40 39 1.317470144983 123.37660466 180.27879198 F 38 37 20 1.317010075395 120.15642476 359.59383056 F 39 38 37 1.323620516425 117.11041548 180.23061908 C 68 52 51 1.499299905775 114.38499561 357.45634082 C 68 52 51 1.504054406644 109.62668152 238.36472336 C 68 52 51 1.501945994237 109.01959173 117.00778382 H 81 68 52 1.095420505476 109.49824733 299.40158699 H 81 68 52 1.097375332870 106.30435353 180.58925093 H 81 68 52 1.094642121731 109.64188104 61.88484216 H 82 68 52 1.097746246574 108.00751209 60.64399005 H 82 68 52 1.094176044571 110.06462492 299.59295813 H 82 68 52 1.098273411023 107.49057236 179.75577385 C 77 40 39 1.499299148655 114.41067814 180.25678217 C 77 40 39 1.503729453413 109.32204173 61.00199069 C 77 40 39 1.504121573237 109.38504539 299.51862037 H 91 77 40 1.097714963294 107.92455592 61.48095870 H 91 77 40 1.094738405025 109.93953501 300.55893883 H 91 77 40 1.098540746868 107.63208166 180.64320779 H 92 77 40 1.097764871995 107.92200715 298.24842256 H 92 77 40 1.098539211772 107.60837365 179.11121306 H 92 77 40 1.094646101425 109.98529890 59.20474282 H 90 77 40 1.094986532066 109.60179070 298.53537330 H 90 77 40 1.097701360103 106.30748724 179.82147459 H 90 77 40 1.095179220105 109.60352252 61.05852619 C 73 47 46 1.499294630390 114.39022274 359.62103787 C 73 47 46 1.503875116260 109.38586932 240.39194194 C 73 47 46 1.503978234882 109.32515328 118.88357140 H 104 73 47 1.097759743955 107.90317432 298.78445680 H 104 73 47 1.098493615794 107.63521158 179.61736527 H 104 73 47 1.094680979138 109.93978509 59.69359321 H 103 73 47 1.097780848190 107.92472321 61.82566767 H 103 73 47 1.094655983378 109.97526322 300.86223453 H 103 73 47 1.098515779404 107.60792938 180.96194548 H 102 73 47 1.095234478283 109.57826095 298.89899223 H 102 73 47 1.097728713608 106.31804462 180.14200719 H 102 73 47 1.095050787535 109.58447178 61.39885410 H 83 68 52 1.097988212163 107.96756032 297.75963443 H 83 68 52 1.098803884791 107.74939912 178.41042059 H 83 68 52 1.095161876527 109.81620943 58.51154400 C 62 58 57 1.499235414198 114.37014872 2.23762083 C 62 58 57 1.502018095207 109.09477402 242.67018182 C 62 58 57 1.504112305176 109.55973549 121.32613740 H 117 62 58 1.094690999716 109.62421471 298.14735747 H 117 62 58 1.097353072281 106.30310624 179.40976219 H 117 62 58 1.095381379415 109.50508034 60.61673322 H 118 62 58 1.098017543536 107.98946424 62.35699972 H 118 62 58 1.095014861027 109.81631260 301.58905105 H 118 62 58 1.098877105861 107.74230410 181.72950726 H 119 62 58 1.097719246330 108.03243575 299.29440450 H 119 62 58 1.098234242780 107.49434527 180.16668568 H 119 62 58 1.094308449955 110.04434690 60.36849592 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.703770425253 0.00000000 0.00000000 H 2 1 0 1.816734064954 107.48708791 0.00000000 N 1 2 3 3.837479585530 88.56280006 86.09058207 N 1 2 3 3.842736158307 89.51982789 356.31857069 N 1 2 3 3.835846100020 88.51268729 266.45311378 N 1 2 3 3.828965668009 86.79009056 176.28079454 O 1 2 3 3.188946841830 178.81319450 179.15275154 C 4 1 2 2.565180483757 126.48899497 90.17267328 C 4 1 2 2.566235624370 126.78608799 265.45727452 C 9 4 1 2.640831361561 125.82978414 358.09121397 C 7 1 2 2.567888693886 126.63581328 267.65594510 C 7 1 2 2.567675643846 126.64478168 92.49437760 C 13 7 1 2.638336819856 125.74642817 357.13963139 C 6 1 2 2.564911726600 126.52706724 269.60129039 C 6 1 2 2.566173245525 126.71478166 94.70478287 C 16 6 1 2.637751957554 125.79872017 357.07682773 C 5 1 2 2.570615013273 126.54680686 266.09374162 C 5 1 2 2.570730165143 126.64252257 93.82662742 C 10 4 1 2.637757500746 125.78541472 2.81579027 C 10 4 1 2.721072247992 110.18638057 183.39426886 C 21 10 4 2.562806270383 106.51822226 0.31446910 C 12 7 1 2.721014196254 110.12740858 183.26631036 C 23 12 7 2.564333676420 106.57835399 0.48864749 C 15 6 1 2.723189424134 110.10351258 183.62856782 C 25 15 6 2.562740004622 106.59031458 0.45949099 C 18 5 1 2.718830470733 110.15958149 185.14884441 C 27 18 5 2.564852615764 106.60390059 0.79380953 H 21 10 4 2.057199606031 125.79392520 180.54850849 H 22 21 10 2.056720203164 127.52516303 179.82886244 H 23 12 7 2.057853692417 125.61529856 180.87824173 H 24 23 12 2.057833539651 127.79516918 180.42648374 H 25 15 6 2.056793033208 125.88387096 180.12367708 H 26 25 15 2.057199318000 127.68051108 180.05852493 H 27 18 5 2.057376999259 125.68067520 180.77473570 H 28 27 18 2.057362336992 127.71304992 179.94422849 C 20 10 4 2.804454214647 117.23562754 185.51639766 C 37 20 10 2.626280589205 123.03104405 267.33954384 C 38 37 20 2.628563694552 121.65364791 179.40270881 C 39 38 37 2.652645403567 121.63673189 0.19143050 C 40 39 38 2.647110660788 116.80472231 359.73101819 C 37 20 10 2.623518729765 120.27360954 86.76226986 C 17 16 6 2.804694641708 117.21031231 174.18204641 C 43 17 16 2.626256016174 123.09537543 92.04906304 C 43 17 16 2.623545967002 120.21016525 272.69809498 C 45 43 17 2.636347260514 122.64509338 179.29223455 C 46 45 43 2.647065881353 120.56790960 0.10334261 C 44 43 17 2.628681054643 121.64644646 180.74658017 C 14 13 7 2.802790580901 118.42752856 176.94518355 C 49 14 13 2.623673156881 121.21386714 279.21424190 C 50 49 14 2.635857925177 122.79556160 185.11029872 C 51 50 49 2.646574589043 120.58952404 358.90822808 C 52 51 50 2.652344955639 116.65088313 359.35608944 C 53 52 51 2.625304003273 121.72667352 1.54678592 C 11 9 4 2.803104561379 116.46638680 176.83408018 C 55 11 9 2.623607680757 121.28469953 263.75556533 C 56 55 11 2.636079761139 122.78171710 174.92305684 C 57 56 55 2.646579043604 120.59757054 1.07133142 C 58 57 56 2.652479147114 116.65234124 0.62983165 C 59 58 57 2.625372230726 121.72094454 358.53012540 F 60 59 58 2.488683532069 117.82283013 181.43042180 N 58 57 56 2.795117799872 124.37158833 180.43363743 F 59 58 57 2.500303685576 121.57692410 179.03477533 F 56 55 11 2.489613807831 120.11111990 356.09639946 F 57 56 55 2.490150808387 115.81382912 181.62856155 F 50 49 14 2.489743607935 120.09413222 3.81741992 F 51 50 49 2.490280627899 115.80922580 178.23417444 N 52 51 50 2.795141049605 124.37589832 179.73267786 F 53 52 51 2.500330028447 121.56743194 181.11175737 F 54 53 52 2.488863854748 117.82121866 178.49640042 F 45 43 17 2.491124064227 119.80620118 359.51073172 F 46 45 43 2.489723342040 116.05552451 180.15903277 N 47 46 45 2.796781170485 124.30522065 180.01836028 F 48 44 43 2.501225708075 117.12522926 179.75938347 F 44 43 17 2.488854899942 120.16220604 0.49284745 F 42 37 20 2.491031278485 119.82527359 0.38287161 N 40 39 38 2.796805545548 118.86889600 179.83288349 F 41 40 39 2.489657763636 123.37660466 180.27879198 F 38 37 20 2.488788358111 120.15642476 359.59383056 F 39 38 37 2.501280281283 117.11041548 180.23061908 C 68 52 51 2.833266214528 114.38499561 357.45634082 C 68 52 51 2.842250919075 109.62668152 238.36472336 C 68 52 51 2.838266597047 109.01959173 117.00778382 H 81 68 52 2.070044756830 109.49824733 299.40158699 H 81 68 52 2.073738845246 106.30435353 180.58925093 H 81 68 52 2.068573824726 109.64188104 61.88484216 H 82 68 52 2.074439770564 108.00751209 60.64399005 H 82 68 52 2.067693066535 110.06462492 299.59295813 H 82 68 52 2.075435967000 107.49057236 179.75577385 C 77 40 39 2.833264783779 114.41067814 180.25678217 C 77 40 39 2.841636846461 109.32204173 61.00199069 C 77 40 39 2.842377845541 109.38504539 299.51862037 H 91 77 40 2.074380653734 107.92455592 61.48095870 H 91 77 40 2.068755773784 109.93953501 300.55893883 H 91 77 40 2.075941158535 107.63208166 180.64320779 H 92 77 40 2.074474967509 107.92200715 298.24842256 H 92 77 40 2.075938257623 107.60837365 179.11121306 H 92 77 40 2.068581345257 109.98529890 59.20474282 H 90 77 40 2.069224665937 109.60179070 298.53537330 H 90 77 40 2.074354947428 106.30748724 179.82147459 H 90 77 40 2.069588793559 109.60352252 61.05852619 C 73 47 46 2.833256245495 114.39022274 359.62103787 C 73 47 46 2.841912109351 109.38586932 240.39194194 C 73 47 46 2.842106975305 109.32515328 118.88357140 H 104 73 47 2.074465276918 107.90317432 298.78445680 H 104 73 47 2.075852093712 107.63521158 179.61736527 H 104 73 47 2.068647254584 109.93978509 59.69359321 H 103 73 47 2.074505158142 107.92472321 61.82566767 H 103 73 47 2.068600019442 109.97526322 300.86223453 H 103 73 47 2.075893976865 107.60792938 180.96194548 H 102 73 47 2.069693216384 109.57826095 298.89899223 H 102 73 47 2.074406638060 106.31804462 180.14200719 H 102 73 47 2.069346091175 109.58447178 61.39885410 H 83 68 52 2.074897019261 107.96756032 297.75963443 H 83 68 52 2.076438417143 107.74939912 178.41042059 H 83 68 52 2.069556018948 109.81620943 58.51154400 C 62 58 57 2.833144343110 114.37014872 2.23762083 C 62 58 57 2.838402848136 109.09477402 242.67018182 C 62 58 57 2.842360331444 109.55973549 121.32613740 H 117 62 58 2.068666190733 109.62421471 298.14735747 H 117 62 58 2.073696778829 106.30310624 179.40976219 H 117 62 58 2.069970819292 109.50508034 60.61673322 H 118 62 58 2.074952447524 107.98946424 62.35699972 H 118 62 58 2.069278199914 109.81631260 301.58905105 H 118 62 58 2.076576784913 107.74230410 181.72950726 H 119 62 58 2.074388747498 108.03243575 299.29440450 H 119 62 58 2.075361949748 107.49434527 180.16668568 H 119 62 58 2.067943276450 110.04434690 60.36849592 --------------------- BASIS SET INFORMATION --------------------- There are 8 groups of distinct atoms Group 1 Type Mn : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Group 7 Type F : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 8 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 Atom 49C basis set group => 5 Atom 50C basis set group => 5 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60F basis set group => 7 Atom 61N basis set group => 8 Atom 62F basis set group => 7 Atom 63F basis set group => 7 Atom 64F basis set group => 7 Atom 65F basis set group => 7 Atom 66F basis set group => 7 Atom 67N basis set group => 8 Atom 68F basis set group => 7 Atom 69F basis set group => 7 Atom 70F basis set group => 7 Atom 71F basis set group => 7 Atom 72N basis set group => 8 Atom 73F basis set group => 7 Atom 74F basis set group => 7 Atom 75F basis set group => 7 Atom 76N basis set group => 8 Atom 77F basis set group => 7 Atom 78F basis set group => 7 Atom 79F basis set group => 7 Atom 80C basis set group => 5 Atom 81C basis set group => 5 Atom 82C basis set group => 5 Atom 83H basis set group => 6 Atom 84H basis set group => 6 Atom 85H basis set group => 6 Atom 86H basis set group => 6 Atom 87H basis set group => 6 Atom 88H basis set group => 6 Atom 89C basis set group => 5 Atom 90C basis set group => 5 Atom 91C basis set group => 5 Atom 92H basis set group => 6 Atom 93H basis set group => 6 Atom 94H basis set group => 6 Atom 95H basis set group => 6 Atom 96H basis set group => 6 Atom 97H basis set group => 6 Atom 98H basis set group => 6 Atom 99H basis set group => 6 Atom 100H basis set group => 6 Atom 101C basis set group => 5 Atom 102C basis set group => 5 Atom 103C basis set group => 5 Atom 104H basis set group => 6 Atom 105H basis set group => 6 Atom 106H basis set group => 6 Atom 107H basis set group => 6 Atom 108H basis set group => 6 Atom 109H basis set group => 6 Atom 110H basis set group => 6 Atom 111H basis set group => 6 Atom 112H basis set group => 6 Atom 113H basis set group => 6 Atom 114H basis set group => 6 Atom 115H basis set group => 6 Atom 116C basis set group => 5 Atom 117C basis set group => 5 Atom 118C basis set group => 5 Atom 119H basis set group => 6 Atom 120H basis set group => 6 Atom 121H basis set group => 6 Atom 122H basis set group => 6 Atom 123H basis set group => 6 Atom 124H basis set group => 6 Atom 125H basis set group => 6 Atom 126H basis set group => 6 Atom 127H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 6 groups of distinct atoms Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 6 Type F : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 Atom 49C basis set group => 5 Atom 50C basis set group => 5 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60F basis set group => 6 Atom 61N basis set group => 4 Atom 62F basis set group => 6 Atom 63F basis set group => 6 Atom 64F basis set group => 6 Atom 65F basis set group => 6 Atom 66F basis set group => 6 Atom 67N basis set group => 4 Atom 68F basis set group => 6 Atom 69F basis set group => 6 Atom 70F basis set group => 6 Atom 71F basis set group => 6 Atom 72N basis set group => 4 Atom 73F basis set group => 6 Atom 74F basis set group => 6 Atom 75F basis set group => 6 Atom 76N basis set group => 4 Atom 77F basis set group => 6 Atom 78F basis set group => 6 Atom 79F basis set group => 6 Atom 80C basis set group => 5 Atom 81C basis set group => 5 Atom 82C basis set group => 5 Atom 83H basis set group => 3 Atom 84H basis set group => 3 Atom 85H basis set group => 3 Atom 86H basis set group => 3 Atom 87H basis set group => 3 Atom 88H basis set group => 3 Atom 89C basis set group => 5 Atom 90C basis set group => 5 Atom 91C basis set group => 5 Atom 92H basis set group => 3 Atom 93H basis set group => 3 Atom 94H basis set group => 3 Atom 95H basis set group => 3 Atom 96H basis set group => 3 Atom 97H basis set group => 3 Atom 98H basis set group => 3 Atom 99H basis set group => 3 Atom 100H basis set group => 3 Atom 101C basis set group => 5 Atom 102C basis set group => 5 Atom 103C basis set group => 5 Atom 104H basis set group => 3 Atom 105H basis set group => 3 Atom 106H basis set group => 3 Atom 107H basis set group => 3 Atom 108H basis set group => 3 Atom 109H basis set group => 3 Atom 110H basis set group => 3 Atom 111H basis set group => 3 Atom 112H basis set group => 3 Atom 113H basis set group => 3 Atom 114H basis set group => 3 Atom 115H basis set group => 3 Atom 116C basis set group => 5 Atom 117C basis set group => 5 Atom 118C basis set group => 5 Atom 119H basis set group => 3 Atom 120H basis set group => 3 Atom 121H basis set group => 3 Atom 122H basis set group => 3 Atom 123H basis set group => 3 Atom 124H basis set group => 3 Atom 125H basis set group => 3 Atom 126H basis set group => 3 Atom 127H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 1253 # of primitive gaussian functions ... 2395 # of contracted shells ... 632 # of contracted basis functions ... 1408 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 2363 # of primitive gaussian functions ... 6567 # of contracted shells ... 1478 # of contracted aux-basis functions ... 4602 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.27 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.018 sec) 70297 of 200028 pairs Determination of significant pairs ... done ( 0.002 sec) Creation of shell pair data ... done ( 0.014 sec) Storage of shell pair data ... done ( 0.008 sec) Shell pair data done in ( 0.042 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 5.279 sec ( 0.088 min) One electron matrix time ... 1.452 sec ( 0.024 min) = 27.5% Schwartz matrix evaluation time ... 1.445 sec ( 0.024 min) = 27.4% Two index repulsion integral time ... 0.765 sec ( 0.013 min) = 14.5% Cholesky decomposition of V ... 1.543 sec ( 0.026 min) = 29.2% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 4602 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 017_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 4 Number of Electrons NEL .... 619 Basis Dimension Dim .... 1408 Nuclear Repulsion ENuc .... 16223.7278261911 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.036e-04 Time for diagonalization ... 0.307 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.320 sec Total time needed ... 0.637 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) ... 176266 ( 0.0 sec) # of grid points (after weights+screening) ... 151373 ( 0.7 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 0.5 sec Total number of grid points ... 151373 Total number of batches ... 2436 Average number of points per batch ... 62 Average number of grid points per atom ... 1183 Average number of shells per batch ... 195.53 (30.94%) Average number of basis functions per batch ... 467.80 (33.22%) Average number of large shells per batch ... 117.45 (60.07%) Average number of large basis fcns per batch ... 290.83 (62.17%) Maximum spatial batch extension ... 19.31, 14.24, 13.95 au Average spatial batch extension ... 0.14, 0.14, 0.15 au Time for grid setup = 1.242 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 ( 1.1 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.5 sec) promolecular density results # of electrons = 622.055370805 EX = -508.210705256 EC = -22.281574601 EX+EC = -530.492279858 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 ( 3.8 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 62914 ( 0.0 sec) # of grid points (after weights+screening) ... 55082 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 55082 Total number of batches ... 916 Average number of points per batch ... 60 Average number of grid points per atom ... 430 Average number of shells per batch ... 211.36 (33.44%) Average number of basis functions per batch ... 506.51 (35.97%) Average number of large shells per batch ... 126.88 (60.03%) Average number of large basis fcns per batch ... 316.41 (62.47%) Maximum spatial batch extension ... 17.57, 13.50, 14.06 au Average spatial batch extension ... 0.19, 0.18, 0.19 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.2 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 78814 ( 0.0 sec) # of grid points (after weights+screening) ... 68676 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 68676 Total number of batches ... 1134 Average number of points per batch ... 60 Average number of grid points per atom ... 537 Average number of shells per batch ... 209.49 (33.15%) Average number of basis functions per batch ... 502.32 (35.68%) Average number of large shells per batch ... 125.01 (59.68%) Average number of large basis fcns per batch ... 310.46 (61.80%) Maximum spatial batch extension ... 16.35, 12.29, 15.35 au Average spatial batch extension ... 0.18, 0.16, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.2 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 152596 ( 0.0 sec) # of grid points (after weights+screening) ... 131629 ( 0.6 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 0.4 sec Total number of grid points ... 131629 Total number of batches ... 2110 Average number of points per batch ... 62 Average number of grid points per atom ... 1028 Average number of shells per batch ... 196.41 (31.08%) Average number of basis functions per batch ... 469.53 (33.35%) Average number of large shells per batch ... 117.80 (59.98%) Average number of large basis fcns per batch ... 290.70 (61.91%) Maximum spatial batch extension ... 17.95, 15.86, 15.28 au Average spatial batch extension ... 0.15, 0.14, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.2 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.2 sec) Time for X-Grid setup = 4.052 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Mn used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for F used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.6s) GEPOL surface points ... 4941 GEPOL Volume ... 8062.0068 GEPOL Surface-area ... 3395.5122 Calculating surface distance matrix ... done! ( 0.5s) Performing Cholesky decomposition & store ... done! ( 1.8s) Overall time for CPCM initialization ... 2.8s -------------- 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 -5483.2490132028 0.000000000000 0.19046958 0.00029873 0.4110212 0.120283151 1 -5484.5082025314 -1.259189328644 0.30638906 0.00046824 0.3281590 0.094564293 2 -5485.7894395552 -1.281237023727 0.08005403 0.00039597 0.0938389 0.037816522 3 -5485.9131605484 -0.123720993258 0.27765863 0.00046526 0.1015728 0.036109865 4 -5485.9277354565 -0.014574908064 0.03009329 0.00020671 0.1008834 0.024523961 5 -5486.0565979425 -0.128862486023 0.05262711 0.00008555 0.0733113 0.011785793 6 -5486.0936481484 -0.037050205907 0.11652637 0.00022595 0.0692680 0.009387077 7 -5486.1533366406 -0.059688492201 0.02778851 0.00012626 0.0790817 0.010966241 8 -5486.1849045538 -0.031567913209 0.07266446 0.00022630 0.0510460 0.008138857 9 -5486.1438736017 0.041030952087 0.08999464 0.00016685 0.1153590 0.026371119 10 -5486.2335835593 -0.089709957564 0.01923916 0.00008492 0.0508804 0.007663848 11 -5486.2549717643 -0.021388205047 0.01109255 0.00004011 0.0484053 0.004856586 12 -5486.2658554959 -0.010883731547 0.03919683 0.00012958 0.0449037 0.004705214 13 -5486.2891688880 -0.023313392143 0.01699360 0.00006420 0.0580089 0.007850465 14 -5486.2963090425 -0.007140154493 0.06701779 0.00021508 0.0348479 0.004039287 15 -5486.3032163003 -0.006907257822 0.05737265 0.00012270 0.0647907 0.013723578 16 -5486.3297177156 -0.026501415284 0.01852265 0.00009080 0.0255074 0.004823717 17 -5486.3387078299 -0.008990114283 0.02352887 0.00013487 0.0181009 0.004193790 18 -5486.3472717104 -0.008563880478 0.00890055 0.00005108 0.0150577 0.004394549 19 -5486.3504915081 -0.003219797712 0.02004122 0.00006724 0.0092420 0.002749097 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 20 -5486.3383579166 0.012133591507 0.00172403 0.00000613 0.0059410 0.001320304 21 -5486.3387398326 -0.000381915991 0.00164102 0.00000958 0.0049684 0.000930186 22 -5486.3391476432 -0.000407810611 0.00305233 0.00001702 0.0048559 0.000782204 23 -5486.3396772073 -0.000529564135 0.00694381 0.00003921 0.0035799 0.000821175 24 -5486.3404921304 -0.000814923061 0.00231230 0.00001074 0.0009624 0.000400554 25 -5486.3405250506 -0.000032920188 0.00311311 0.00000904 0.0008422 0.000463720 26 -5486.3405538675 -0.000028816882 0.00129872 0.00000435 0.0012824 0.000396898 *** 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 27 -5486.34059214 -0.0000382704 0.000245 0.000245 0.000481 0.000002 *** Restarting incremental Fock matrix formation *** 28 -5486.35349612 -0.0129039781 0.000243 0.001380 0.002323 0.000023 29 -5486.35348435 0.0000117635 0.000696 0.000816 0.000787 0.000004 30 -5486.35350025 -0.0000159001 0.000065 0.000266 0.000430 0.000004 31 -5486.35350012 0.0000001376 0.000116 0.000246 0.000193 0.000001 32 -5486.35350065 -0.0000005351 0.000160 0.000399 0.000239 0.000002 33 -5486.35349938 0.0000012680 0.000286 0.000229 0.000188 0.000001 34 -5486.35350075 -0.0000013701 0.000015 0.000116 0.000040 0.000000 35 -5486.35350074 0.0000000167 0.000029 0.000068 0.000026 0.000000 36 -5486.35350077 -0.0000000336 0.000005 0.000045 0.000018 0.000000 37 -5486.35350068 0.0000000910 0.000007 0.000031 0.000012 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 38 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) ... 672738 ( 0.0 sec) # of grid points (after weights+screening) ... 561371 ( 2.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 2.0 sec Reduced shell lists constructed in 3.2 sec Total number of grid points ... 561371 Total number of batches ... 8847 Average number of points per batch ... 63 Average number of grid points per atom ... 4386 Average number of shells per batch ... 179.63 (28.42%) Average number of basis functions per batch ... 427.15 (30.34%) Average number of large shells per batch ... 107.56 (59.88%) Average number of large basis fcns per batch ... 263.31 (61.64%) Maximum spatial batch extension ... 16.88, 13.37, 18.85 au Average spatial batch extension ... 0.09, 0.09, 0.10 au Final grid set up in 5.8 sec Final integration ... done ( 3.3 sec) Change in XC energy ... 0.002881326 Integrated number of electrons ... 619.002230707 Previous integrated no of electrons ... 619.042418462 Old exchange energy = -68.023592643 Eh New exchange energy = -68.022549389 Eh Exchange energy change after final integration = 0.001043253 Eh Total energy after final integration = -5486.349576258 Eh Final COS-X integration done in = 55.228 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -5486.34957626 Eh -149291.16179 eV Components: Nuclear Repulsion : 16223.72782619 Eh 441470.07806 eV Electronic Energy : -21710.07740245 Eh -590761.23984 eV One Electron Energy: -39787.22531234 Eh -1082665.44240 eV Two Electron Energy: 18077.14790989 Eh 491904.20255 eV CPCM Dielectric : -0.45033523 Eh -12.25424 eV Virial components: Potential Energy : -10943.23335072 Eh -297780.51834 eV Kinetic Energy : 5456.88377446 Eh 148489.35656 eV Virial Ratio : 2.00539975 DFT components: N(Alpha) : 311.001107684363 electrons N(Beta) : 308.001123022196 electrons N(Total) : 619.002230706559 electrons E(X) : -509.796480745487 Eh E(C) : -25.963976893636 Eh E(XC) : -535.760457639123 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.03108806 Charge-correction : 0.00422200 Eh 0.11489 eV Free-energy (cav+disp) : 0.01235424 Eh 0.33618 eV Corrected G(solv) : -5486.33300001 Eh -149290.71072 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.5895e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.6629e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5125e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.3837e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.4974e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (017_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (017_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (017_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 3.812263 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.062263 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -234.849896 -6390.5906 1 1.0000 -27.212244 -740.4828 2 1.0000 -24.545003 -667.9035 3 1.0000 -24.544999 -667.9034 4 1.0000 -24.544982 -667.9029 5 1.0000 -24.544844 -667.8992 6 1.0000 -24.539168 -667.7447 7 1.0000 -24.539157 -667.7444 8 1.0000 -24.539108 -667.7431 9 1.0000 -24.538989 -667.7398 10 1.0000 -24.530357 -667.5049 11 1.0000 -24.530347 -667.5047 12 1.0000 -24.530294 -667.5032 13 1.0000 -24.530241 -667.5018 14 1.0000 -24.529559 -667.4832 15 1.0000 -24.529476 -667.4810 16 1.0000 -24.529457 -667.4804 17 1.0000 -24.529413 -667.4793 18 1.0000 -23.332796 -634.9177 19 1.0000 -23.332784 -634.9173 20 1.0000 -23.323309 -634.6595 21 1.0000 -18.877350 -513.6788 22 1.0000 -18.864181 -513.3205 23 1.0000 -14.347889 -390.4259 24 1.0000 -14.347874 -390.4255 25 1.0000 -14.347767 -390.4226 26 1.0000 -14.347651 -390.4194 27 1.0000 -14.186319 -386.0294 28 1.0000 -14.184789 -385.9877 29 1.0000 -14.184276 -385.9738 30 1.0000 -14.184184 -385.9713 31 1.0000 -10.188070 -277.2315 32 1.0000 -10.188069 -277.2314 33 1.0000 -10.188023 -277.2302 34 1.0000 -10.187846 -277.2254 35 1.0000 -10.186510 -277.1890 36 1.0000 -10.186504 -277.1889 37 1.0000 -10.186090 -277.1776 38 1.0000 -10.185878 -277.1718 39 1.0000 -10.177871 -276.9540 40 1.0000 -10.177861 -276.9537 41 1.0000 -10.177324 -276.9391 42 1.0000 -10.177141 -276.9341 43 1.0000 -10.176678 -276.9215 44 1.0000 -10.176652 -276.9208 45 1.0000 -10.176639 -276.9204 46 1.0000 -10.176503 -276.9167 47 1.0000 -10.161495 -276.5083 48 1.0000 -10.161360 -276.5047 49 1.0000 -10.161346 -276.5043 50 1.0000 -10.161282 -276.5025 51 1.0000 -10.114218 -275.2219 52 1.0000 -10.114180 -275.2208 53 1.0000 -10.114167 -275.2205 54 1.0000 -10.114048 -275.2172 55 1.0000 -10.107332 -275.0345 56 1.0000 -10.107319 -275.0341 57 1.0000 -10.107147 -275.0295 58 1.0000 -10.107110 -275.0284 59 1.0000 -10.107099 -275.0281 60 1.0000 -10.107061 -275.0271 61 1.0000 -10.107045 -275.0267 62 1.0000 -10.107030 -275.0263 63 1.0000 -10.107026 -275.0262 64 1.0000 -10.107014 -275.0258 65 1.0000 -10.106879 -275.0222 66 1.0000 -10.106705 -275.0174 67 1.0000 -10.104173 -274.9485 68 1.0000 -10.104117 -274.9470 69 1.0000 -10.103533 -274.9311 70 1.0000 -10.103474 -274.9295 71 1.0000 -10.103313 -274.9251 72 1.0000 -10.103262 -274.9237 73 1.0000 -10.103122 -274.9199 74 1.0000 -10.103104 -274.9194 75 1.0000 -10.095681 -274.7175 76 1.0000 -10.095660 -274.7169 77 1.0000 -10.095512 -274.7129 78 1.0000 -10.095462 -274.7115 79 1.0000 -10.061270 -273.7811 80 1.0000 -10.060752 -273.7670 81 1.0000 -10.060629 -273.7636 82 1.0000 -10.060516 -273.7606 83 1.0000 -10.060457 -273.7589 84 1.0000 -10.060100 -273.7492 85 1.0000 -10.059981 -273.7460 86 1.0000 -10.059928 -273.7445 87 1.0000 -3.190580 -86.8201 88 1.0000 -2.075937 -56.4891 89 1.0000 -2.075774 -56.4847 90 1.0000 -2.055074 -55.9214 91 1.0000 -1.240994 -33.7692 92 1.0000 -1.240852 -33.7653 93 1.0000 -1.240770 -33.7631 94 1.0000 -1.240766 -33.7630 95 1.0000 -1.238746 -33.7080 96 1.0000 -1.238616 -33.7045 97 1.0000 -1.238564 -33.7031 98 1.0000 -1.238558 -33.7029 99 1.0000 -1.219404 -33.1817 100 1.0000 -1.219401 -33.1816 101 1.0000 -1.219089 -33.1731 102 1.0000 -1.218992 -33.1704 103 1.0000 -1.217376 -33.1265 104 1.0000 -1.217371 -33.1263 105 1.0000 -1.217348 -33.1257 106 1.0000 -1.217253 -33.1231 107 1.0000 -1.027922 -27.9712 108 1.0000 -1.027810 -27.9681 109 1.0000 -1.027440 -27.9581 110 1.0000 -1.027411 -27.9573 111 1.0000 -0.963238 -26.2110 112 1.0000 -0.953961 -25.9586 113 1.0000 -0.953847 -25.9555 114 1.0000 -0.944885 -25.7116 115 1.0000 -0.893090 -24.3022 116 1.0000 -0.891955 -24.2713 117 1.0000 -0.891858 -24.2687 118 1.0000 -0.891356 -24.2550 119 1.0000 -0.865554 -23.5529 120 1.0000 -0.834957 -22.7203 121 1.0000 -0.822044 -22.3690 122 1.0000 -0.821818 -22.3628 123 1.0000 -0.819255 -22.2931 124 1.0000 -0.812749 -22.1160 125 1.0000 -0.776644 -21.1335 126 1.0000 -0.769496 -20.9391 127 1.0000 -0.769142 -20.9294 128 1.0000 -0.765770 -20.8377 129 1.0000 -0.765763 -20.8375 130 1.0000 -0.765649 -20.8344 131 1.0000 -0.765490 -20.8301 132 1.0000 -0.759426 -20.6650 133 1.0000 -0.755575 -20.5602 134 1.0000 -0.755140 -20.5484 135 1.0000 -0.753379 -20.5005 136 1.0000 -0.747037 -20.3279 137 1.0000 -0.743578 -20.2338 138 1.0000 -0.743486 -20.2313 139 1.0000 -0.743385 -20.2285 140 1.0000 -0.743321 -20.2268 141 1.0000 -0.740131 -20.1400 142 1.0000 -0.739881 -20.1332 143 1.0000 -0.739806 -20.1312 144 1.0000 -0.738406 -20.0930 145 1.0000 -0.712248 -19.3813 146 1.0000 -0.699827 -19.0433 147 1.0000 -0.698688 -19.0123 148 1.0000 -0.698223 -18.9996 149 1.0000 -0.679917 -18.5015 150 1.0000 -0.655651 -17.8412 151 1.0000 -0.655512 -17.8374 152 1.0000 -0.655147 -17.8274 153 1.0000 -0.655070 -17.8254 154 1.0000 -0.652980 -17.7685 155 1.0000 -0.652763 -17.7626 156 1.0000 -0.644939 -17.5497 157 1.0000 -0.642679 -17.4882 158 1.0000 -0.641261 -17.4496 159 1.0000 -0.641147 -17.4465 160 1.0000 -0.606912 -16.5149 161 1.0000 -0.596545 -16.2328 162 1.0000 -0.596273 -16.2254 163 1.0000 -0.594392 -16.1742 164 1.0000 -0.593858 -16.1597 165 1.0000 -0.593833 -16.1590 166 1.0000 -0.593609 -16.1529 167 1.0000 -0.591136 -16.0856 168 1.0000 -0.588019 -16.0008 169 1.0000 -0.587138 -15.9768 170 1.0000 -0.584136 -15.8951 171 1.0000 -0.584092 -15.8939 172 1.0000 -0.583998 -15.8914 173 1.0000 -0.583034 -15.8652 174 1.0000 -0.563727 -15.3398 175 1.0000 -0.563650 -15.3377 176 1.0000 -0.559130 -15.2147 177 1.0000 -0.554927 -15.1003 178 1.0000 -0.554902 -15.0997 179 1.0000 -0.554682 -15.0937 180 1.0000 -0.554543 -15.0899 181 1.0000 -0.547262 -14.8918 182 1.0000 -0.545176 -14.8350 183 1.0000 -0.544382 -14.8134 184 1.0000 -0.544329 -14.8120 185 1.0000 -0.539974 -14.6934 186 1.0000 -0.538035 -14.6407 187 1.0000 -0.530398 -14.4329 188 1.0000 -0.530168 -14.4266 189 1.0000 -0.530109 -14.4250 190 1.0000 -0.529163 -14.3993 191 1.0000 -0.527992 -14.3674 192 1.0000 -0.527945 -14.3661 193 1.0000 -0.527803 -14.3623 194 1.0000 -0.527329 -14.3493 195 1.0000 -0.521956 -14.2032 196 1.0000 -0.521041 -14.1782 197 1.0000 -0.520731 -14.1698 198 1.0000 -0.520274 -14.1574 199 1.0000 -0.519786 -14.1441 200 1.0000 -0.519147 -14.1267 201 1.0000 -0.513659 -13.9774 202 1.0000 -0.509001 -13.8506 203 1.0000 -0.508162 -13.8278 204 1.0000 -0.504096 -13.7171 205 1.0000 -0.503601 -13.7037 206 1.0000 -0.503587 -13.7033 207 1.0000 -0.503176 -13.6921 208 1.0000 -0.501455 -13.6453 209 1.0000 -0.500764 -13.6265 210 1.0000 -0.500494 -13.6191 211 1.0000 -0.500069 -13.6076 212 1.0000 -0.482051 -13.1173 213 1.0000 -0.480766 -13.0823 214 1.0000 -0.479688 -13.0530 215 1.0000 -0.479634 -13.0515 216 1.0000 -0.478569 -13.0225 217 1.0000 -0.472389 -12.8544 218 1.0000 -0.472336 -12.8529 219 1.0000 -0.472235 -12.8502 220 1.0000 -0.472185 -12.8488 221 1.0000 -0.461229 -12.5507 222 1.0000 -0.461146 -12.5484 223 1.0000 -0.460744 -12.5375 224 1.0000 -0.453169 -12.3313 225 1.0000 -0.451590 -12.2884 226 1.0000 -0.442166 -12.0320 227 1.0000 -0.441949 -12.0260 228 1.0000 -0.437495 -11.9048 229 1.0000 -0.435760 -11.8576 230 1.0000 -0.435581 -11.8528 231 1.0000 -0.435324 -11.8458 232 1.0000 -0.435272 -11.8443 233 1.0000 -0.435241 -11.8435 234 1.0000 -0.433649 -11.8002 235 1.0000 -0.433142 -11.7864 236 1.0000 -0.433026 -11.7832 237 1.0000 -0.431873 -11.7519 238 1.0000 -0.430515 -11.7149 239 1.0000 -0.427626 -11.6363 240 1.0000 -0.427394 -11.6300 241 1.0000 -0.425644 -11.5824 242 1.0000 -0.425386 -11.5754 243 1.0000 -0.422077 -11.4853 244 1.0000 -0.421303 -11.4642 245 1.0000 -0.421110 -11.4590 246 1.0000 -0.421042 -11.4571 247 1.0000 -0.420994 -11.4558 248 1.0000 -0.418793 -11.3959 249 1.0000 -0.408903 -11.1268 250 1.0000 -0.408521 -11.1164 251 1.0000 -0.404556 -11.0085 252 1.0000 -0.404457 -11.0058 253 1.0000 -0.404272 -11.0008 254 1.0000 -0.404205 -10.9990 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0.0000 2.037546 55.4445 1020 0.0000 2.039150 55.4881 1021 0.0000 2.039854 55.5072 1022 0.0000 2.042833 55.5883 1023 0.0000 2.044624 55.6370 1024 0.0000 2.045832 55.6699 1025 0.0000 2.047086 55.7040 1026 0.0000 2.050064 55.7851 1027 0.0000 2.050494 55.7968 1028 0.0000 2.051634 55.8278 1029 0.0000 2.051994 55.8376 1030 0.0000 2.052897 55.8622 1031 0.0000 2.053352 55.8746 1032 0.0000 2.053496 55.8785 1033 0.0000 2.055112 55.9224 1034 0.0000 2.056780 55.9678 1035 0.0000 2.058189 56.0062 1036 0.0000 2.062430 56.1216 1037 0.0000 2.062766 56.1307 1038 0.0000 2.065038 56.1925 1039 0.0000 2.066225 56.2248 1040 0.0000 2.068103 56.2760 1041 0.0000 2.072911 56.4068 1042 0.0000 2.074499 56.4500 1043 0.0000 2.076417 56.5022 1044 0.0000 2.085880 56.7597 1045 0.0000 2.089323 56.8534 1046 0.0000 2.094098 56.9833 1047 0.0000 2.097599 57.0786 1048 0.0000 2.106737 57.3272 1049 0.0000 2.110320 57.4247 1050 0.0000 2.110724 57.4357 1051 0.0000 2.117877 57.6304 1052 0.0000 2.122166 57.7471 1053 0.0000 2.125347 57.8336 1054 0.0000 2.127005 57.8787 1055 0.0000 2.131760 58.0081 1056 0.0000 2.132138 58.0184 1057 0.0000 2.138356 58.1876 1058 0.0000 2.146695 58.4145 1059 0.0000 2.147178 58.4277 1060 0.0000 2.148840 58.4729 1061 0.0000 2.149045 58.4785 1062 0.0000 2.150852 58.5277 1063 0.0000 2.156513 58.6817 1064 0.0000 2.158335 58.7313 1065 0.0000 2.162056 58.8325 1066 0.0000 2.166448 58.9520 1067 0.0000 2.167257 58.9741 1068 0.0000 2.169383 59.0319 1069 0.0000 2.172425 59.1147 1070 0.0000 2.179394 59.3043 1071 0.0000 2.179990 59.3206 1072 0.0000 2.181062 59.3497 1073 0.0000 2.182599 59.3915 1074 0.0000 2.188563 59.5538 1075 0.0000 2.195974 59.7555 1076 0.0000 2.209676 60.1283 1077 0.0000 2.214506 60.2598 1078 0.0000 2.215012 60.2735 1079 0.0000 2.217193 60.3329 1080 0.0000 2.218921 60.3799 1081 0.0000 2.223641 60.5083 1082 0.0000 2.227497 60.6133 1083 0.0000 2.236730 60.8645 1084 0.0000 2.238072 60.9010 1085 0.0000 2.242974 61.0344 1086 0.0000 2.248839 61.1940 1087 0.0000 2.253433 61.3190 1088 0.0000 2.259352 61.4801 1089 0.0000 2.270317 61.7785 1090 0.0000 2.273233 61.8578 1091 0.0000 2.284304 62.1591 1092 0.0000 2.288398 62.2705 1093 0.0000 2.293685 62.4143 1094 0.0000 2.297076 62.5066 1095 0.0000 2.303460 62.6803 1096 0.0000 2.304277 62.7026 1097 0.0000 2.311589 62.9015 1098 0.0000 2.316396 63.0323 1099 0.0000 2.319325 63.1120 1100 0.0000 2.319962 63.1294 1101 0.0000 2.323710 63.2314 1102 0.0000 2.327359 63.3307 1103 0.0000 2.331987 63.4566 1104 0.0000 2.340801 63.6964 1105 0.0000 2.346115 63.8410 1106 0.0000 2.346956 63.8639 1107 0.0000 2.347823 63.8875 1108 0.0000 2.351982 64.0007 1109 0.0000 2.355813 64.1049 1110 0.0000 2.361642 64.2635 1111 0.0000 2.371669 64.5364 1112 0.0000 2.377244 64.6881 1113 0.0000 2.377665 64.6995 1114 0.0000 2.384148 64.8760 1115 0.0000 2.384908 64.8966 1116 0.0000 2.403544 65.4038 1117 0.0000 2.405183 65.4484 1118 0.0000 2.409337 65.5614 1119 0.0000 2.421058 65.8803 1120 0.0000 2.422343 65.9153 1121 0.0000 2.429287 66.1043 1122 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2.606582 70.9287 1157 0.0000 2.608321 70.9760 1158 0.0000 2.613384 71.1138 1159 0.0000 2.618523 71.2536 1160 0.0000 2.622724 71.3679 1161 0.0000 2.644668 71.9651 1162 0.0000 2.660580 72.3981 1163 0.0000 2.667557 72.5879 1164 0.0000 2.675445 72.8026 1165 0.0000 2.681445 72.9658 1166 0.0000 2.687932 73.1424 1167 0.0000 2.690599 73.2149 1168 0.0000 2.695186 73.3397 1169 0.0000 2.698712 73.4357 1170 0.0000 2.721479 74.0552 1171 0.0000 2.724206 74.1294 1172 0.0000 2.740222 74.5652 1173 0.0000 2.753903 74.9375 1174 0.0000 2.758405 75.0600 1175 0.0000 2.759289 75.0841 1176 0.0000 2.762897 75.1823 1177 0.0000 2.763405 75.1961 1178 0.0000 2.782337 75.7112 1179 0.0000 2.783887 75.7534 1180 0.0000 2.799065 76.1664 1181 0.0000 2.803461 76.2861 1182 0.0000 2.806453 76.3675 1183 0.0000 2.809423 76.4483 1184 0.0000 2.825654 76.8899 1185 0.0000 2.826882 76.9234 1186 0.0000 2.827552 76.9416 1187 0.0000 2.828359 76.9636 1188 0.0000 2.828637 76.9711 1189 0.0000 2.829219 76.9870 1190 0.0000 2.834604 77.1335 1191 0.0000 2.845471 77.4292 1192 0.0000 2.849872 77.5490 1193 0.0000 2.850460 77.5650 1194 0.0000 2.867907 78.0397 1195 0.0000 2.883876 78.4743 1196 0.0000 2.910119 79.1884 1197 0.0000 2.910364 79.1950 1198 0.0000 2.917581 79.3914 1199 0.0000 2.919261 79.4371 1200 0.0000 2.923501 79.5525 1201 0.0000 2.924060 79.5677 1202 0.0000 2.957803 80.4859 1203 0.0000 2.966931 80.7343 1204 0.0000 2.969670 80.8088 1205 0.0000 2.970485 80.8310 1206 0.0000 2.970550 80.8328 1207 0.0000 2.971595 80.8612 1208 0.0000 2.975023 80.9545 1209 0.0000 2.975322 80.9626 1210 0.0000 2.976500 80.9947 1211 0.0000 2.977229 81.0145 1212 0.0000 2.978218 81.0414 1213 0.0000 2.980026 81.0906 1214 0.0000 2.982456 81.1568 1215 0.0000 2.989098 81.3375 1216 0.0000 2.990625 81.3790 1217 0.0000 2.990906 81.3867 1218 0.0000 2.995361 81.5079 1219 0.0000 3.003697 81.7347 1220 0.0000 3.006493 81.8108 1221 0.0000 3.006505 81.8112 1222 0.0000 3.007644 81.8421 1223 0.0000 3.008381 81.8622 1224 0.0000 3.014202 82.0206 1225 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3.265785 88.8665 1260 0.0000 3.266656 88.8902 1261 0.0000 3.267071 88.9015 1262 0.0000 3.268397 88.9376 1263 0.0000 3.281027 89.2813 1264 0.0000 3.286891 89.4409 1265 0.0000 3.288208 89.4767 1266 0.0000 3.305446 89.9458 1267 0.0000 3.305742 89.9538 1268 0.0000 3.306494 89.9743 1269 0.0000 3.306865 89.9844 1270 0.0000 3.309580 90.0583 1271 0.0000 3.320170 90.3464 1272 0.0000 3.320395 90.3525 1273 0.0000 3.321931 90.3943 1274 0.0000 3.331782 90.6624 1275 0.0000 3.333370 90.7056 1276 0.0000 3.334313 90.7313 1277 0.0000 3.335346 90.7594 1278 0.0000 3.375353 91.8480 1279 0.0000 3.383103 92.0589 1280 0.0000 3.387451 92.1772 1281 0.0000 3.417692 93.0001 1282 0.0000 3.438643 93.5702 1283 0.0000 3.446154 93.7746 1284 0.0000 3.502985 95.3211 1285 0.0000 3.503353 95.3311 1286 0.0000 3.503835 95.3442 1287 0.0000 3.504786 95.3701 1288 0.0000 3.510884 95.5360 1289 0.0000 3.630709 98.7966 1290 0.0000 3.630983 98.8041 1291 0.0000 3.632998 98.8589 1292 0.0000 3.633356 98.8686 1293 0.0000 3.709381 100.9374 1294 0.0000 3.709591 100.9431 1295 0.0000 3.709619 100.9439 1296 0.0000 3.709690 100.9458 1297 0.0000 3.750402 102.0536 1298 0.0000 3.751509 102.0837 1299 0.0000 3.752414 102.1084 1300 0.0000 3.752448 102.1093 1301 0.0000 3.755830 102.2013 1302 0.0000 3.806374 103.5767 1303 0.0000 3.813248 103.7637 1304 0.0000 3.813338 103.7662 1305 0.0000 3.813543 103.7718 1306 0.0000 3.814391 103.7949 1307 0.0000 3.825721 104.1032 1308 0.0000 3.918836 106.6369 1309 0.0000 3.928450 106.8986 1310 0.0000 3.928628 106.9034 1311 0.0000 3.929119 106.9168 1312 0.0000 3.932317 107.0038 1313 0.0000 3.960004 107.7572 1314 0.0000 3.982081 108.3579 1315 0.0000 3.986405 108.4756 1316 0.0000 4.002401 108.9109 1317 0.0000 4.053436 110.2996 1318 0.0000 4.146995 112.8455 1319 0.0000 4.147158 112.8499 1320 0.0000 4.162620 113.2707 1321 0.0000 4.179225 113.7225 1322 0.0000 4.184085 113.8547 1323 0.0000 4.223007 114.9139 1324 0.0000 4.255967 115.8108 1325 0.0000 4.258856 115.8893 1326 0.0000 4.293859 116.8419 1327 0.0000 4.303052 117.0920 1328 0.0000 4.312752 117.3560 1329 0.0000 4.357277 118.5675 1330 0.0000 4.361934 118.6942 1331 0.0000 4.365083 118.7799 1332 0.0000 4.368559 118.8745 1333 0.0000 4.378044 119.1326 1334 0.0000 4.475460 121.7835 1335 0.0000 4.609729 125.4371 1336 0.0000 4.642961 126.3414 1337 0.0000 4.646090 126.4265 1338 0.0000 4.646213 126.4299 1339 0.0000 4.647912 126.4761 1340 0.0000 4.649157 126.5100 1341 0.0000 4.651293 126.5681 1342 0.0000 4.699028 127.8671 1343 0.0000 4.700628 127.9106 1344 0.0000 4.702486 127.9611 1345 0.0000 4.762764 129.6014 1346 0.0000 4.779850 130.0663 1347 0.0000 4.799264 130.5946 1348 0.0000 4.830443 131.4430 1349 0.0000 4.865470 132.3962 1350 0.0000 5.049795 137.4119 1351 0.0000 5.077457 138.1646 1352 0.0000 5.088698 138.4705 1353 0.0000 5.101004 138.8054 1354 0.0000 5.129612 139.5838 1355 0.0000 5.141380 139.9041 1356 0.0000 5.148771 140.1052 1357 0.0000 5.162530 140.4796 1358 0.0000 5.164385 140.5301 1359 0.0000 5.182428 141.0210 1360 0.0000 5.189950 141.2257 1361 0.0000 5.195754 141.3836 1362 0.0000 5.200962 141.5254 1363 0.0000 5.210934 141.7967 1364 0.0000 5.219953 142.0421 1365 0.0000 5.271360 143.4410 1366 0.0000 5.281171 143.7080 1367 0.0000 5.287541 143.8813 1368 0.0000 5.319157 144.7416 1369 0.0000 5.340028 145.3095 1370 0.0000 5.368100 146.0734 1371 0.0000 5.413356 147.3049 1372 0.0000 5.467979 148.7913 1373 0.0000 5.513804 150.0382 1374 0.0000 5.714160 155.4902 1375 0.0000 6.214206 169.0971 1376 0.0000 6.309448 171.6888 1377 0.0000 6.433729 175.0707 1378 0.0000 6.456752 175.6972 1379 0.0000 6.480572 176.3453 1380 0.0000 6.511815 177.1955 1381 0.0000 6.544829 178.0939 1382 0.0000 6.562334 178.5702 1383 0.0000 6.647212 180.8798 1384 0.0000 6.901915 187.8107 1385 0.0000 7.032569 191.3659 1386 0.0000 7.062295 192.1748 1387 0.0000 7.063394 192.2047 1388 0.0000 7.083239 192.7447 1389 0.0000 7.096365 193.1019 1390 0.0000 7.275966 197.9891 1391 0.0000 7.291680 198.4167 1392 0.0000 7.298519 198.6028 1393 0.0000 7.305167 198.7837 1394 0.0000 7.705704 209.6829 1395 0.0000 7.930969 215.8126 1396 0.0000 8.031886 218.5587 1397 0.0000 8.131328 221.2647 1398 0.0000 8.135510 221.3785 1399 0.0000 8.429268 229.3720 1400 0.0000 8.430874 229.4157 1401 0.0000 8.636216 235.0034 1402 0.0000 31.911364 868.3524 1403 0.0000 31.925159 868.7277 1404 0.0000 31.932963 868.9401 1405 0.0000 31.995501 870.6418 1406 0.0000 43.640678 1187.5232 1407 0.0000 43.881759 1194.0834 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Mn: -0.146255 2.671711 1 O : -0.706791 0.013662 2 H : 0.290837 0.003388 3 N : -0.286006 -0.050690 4 N : -0.350136 -0.047690 5 N : -0.283709 -0.051276 6 N : -0.306861 -0.052553 7 O : -0.557147 0.547122 8 C : 0.259181 -0.000751 9 C : 0.259162 -0.001128 10 C : 0.033521 -0.002966 11 C : 0.250515 -0.000305 12 C : 0.251357 -0.000219 13 C : 0.033254 -0.003130 14 C : 0.258846 -0.000587 15 C : 0.258526 -0.001053 16 C : 0.030847 -0.002163 17 C : 0.259730 -0.001322 18 C : 0.261789 -0.001300 19 C : 0.030221 -0.002162 20 C : -0.109049 -0.002317 21 C : -0.110762 -0.002429 22 C : -0.112762 -0.002043 23 C : -0.113262 -0.002017 24 C : -0.112028 -0.002443 25 C : -0.108721 -0.002306 26 C : -0.111111 -0.002276 27 C : -0.110710 -0.002320 28 H : 0.100432 0.000004 29 H : 0.100195 0.000029 30 H : 0.101640 0.000029 31 H : 0.101765 0.000027 32 H : 0.101104 0.000025 33 H : 0.100598 0.000007 34 H : 0.101263 0.000060 35 H : 0.101357 0.000058 36 C : -0.392242 0.000329 37 C : 0.291556 -0.000009 38 C : 0.240790 0.000009 39 C : -0.023272 0.000011 40 C : 0.246425 0.000009 41 C : 0.292893 -0.000030 42 C : -0.392018 0.000327 43 C : 0.291065 -0.000010 44 C : 0.292908 -0.000030 45 C : 0.246289 0.000008 46 C : -0.023476 0.000011 47 C : 0.241197 0.000009 48 C : -0.372488 0.000332 49 C : 0.285194 -0.000038 50 C : 0.245622 0.000015 51 C : -0.025647 0.000007 52 C : 0.243276 0.000011 53 C : 0.280192 -0.000005 54 C : -0.375956 0.000327 55 C : 0.286696 -0.000034 56 C : 0.245891 0.000014 57 C : -0.026842 0.000009 58 C : 0.241871 0.000010 59 C : 0.282211 -0.000004 60 F : -0.145632 0.000002 61 N : -0.372623 -0.000001 62 F : -0.147964 -0.000001 63 F : -0.146592 0.000006 64 F : -0.146093 0.000002 65 F : -0.146848 0.000007 66 F : -0.146283 0.000002 67 N : -0.373000 -0.000001 68 F : -0.148132 -0.000001 69 F : -0.145972 0.000002 70 F : -0.146989 0.000009 71 F : -0.145473 0.000002 72 N : -0.373022 -0.000001 73 F : -0.148488 -0.000001 74 F : -0.144797 0.000002 75 F : -0.146928 0.000009 76 N : -0.373098 -0.000001 77 F : -0.145459 0.000002 78 F : -0.144752 0.000002 79 F : -0.148518 -0.000001 80 C : -0.219301 0.000000 81 C : -0.224742 -0.000000 82 C : -0.227764 0.000000 83 H : 0.195935 0.000000 84 H : 0.196807 -0.000000 85 H : 0.196808 0.000000 86 H : 0.196810 0.000000 87 H : 0.203507 0.000000 88 H : 0.195540 0.000000 89 C : -0.220300 0.000000 90 C : -0.227452 0.000000 91 C : -0.228142 0.000000 92 H : 0.196010 -0.000000 93 H : 0.204915 0.000000 94 H : 0.198188 0.000000 95 H : 0.196344 -0.000000 96 H : 0.198269 0.000000 97 H : 0.205017 0.000000 98 H : 0.196424 0.000000 99 H : 0.197111 -0.000000 100 H : 0.196634 0.000000 101 C : -0.220701 0.000000 102 C : -0.228146 0.000000 103 C : -0.227406 0.000000 104 H : 0.196202 -0.000000 105 H : 0.198152 0.000000 106 H : 0.204867 0.000000 107 H : 0.196437 -0.000000 108 H : 0.205038 0.000000 109 H : 0.197992 0.000000 110 H : 0.196588 0.000000 111 H : 0.197490 -0.000000 112 H : 0.196427 0.000000 113 H : 0.197238 -0.000000 114 H : 0.198812 0.000000 115 H : 0.204102 -0.000000 116 C : -0.218816 0.000000 117 C : -0.227934 0.000000 118 C : -0.225662 0.000000 119 H : 0.196729 0.000000 120 H : 0.196654 -0.000000 121 H : 0.195941 0.000000 122 H : 0.197253 -0.000000 123 H : 0.204028 -0.000000 124 H : 0.199104 0.000000 125 H : 0.196957 -0.000000 126 H : 0.196014 0.000000 127 H : 0.203720 0.000000 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Mns : 6.772214 s : 6.772214 pz : 4.169425 p : 12.906277 px : 4.403223 py : 4.333629 dz2 : 0.931744 d : 5.438808 dxz : 1.382481 dyz : 1.355520 dx2y2 : 0.793905 dxy : 0.975158 f0 : 0.008409 f : 0.028709 f+1 : 0.006703 f-1 : 0.006070 f+2 : 0.001307 f-2 : 0.000028 f+3 : 0.003100 f-3 : 0.003091 g0 : 0.000062 g : 0.000248 g+1 : 0.000053 g-1 : 0.000052 g+2 : 0.000028 g-2 : 0.000002 g+3 : 0.000005 g-3 : 0.000005 g+4 : 0.000033 g-4 : 0.000007 1 O s : 3.806406 s : 3.806406 pz : 1.636867 p : 4.884930 px : 1.833041 py : 1.415022 dz2 : 0.002952 d : 0.014545 dxz : 0.000821 dyz : 0.003566 dx2y2 : 0.005853 dxy : 0.001354 f0 : 0.000149 f : 0.000910 f+1 : 0.000044 f-1 : 0.000071 f+2 : 0.000229 f-2 : 0.000024 f+3 : 0.000080 f-3 : 0.000312 2 H s : 0.659510 s : 0.659510 pz : 0.015149 p : 0.049652 px : 0.016811 py : 0.017692 3 N s : 3.637548 s : 3.637548 pz : 1.360155 p : 3.579968 px : 1.106719 py : 1.113095 dz2 : 0.005093 d : 0.064058 dxz : 0.014331 dyz : 0.013603 dx2y2 : 0.015794 dxy : 0.015237 f0 : 0.000964 f : 0.004432 f+1 : 0.000553 f-1 : 0.000571 f+2 : 0.000132 f-2 : 0.000635 f+3 : 0.000636 f-3 : 0.000941 4 N s : 3.652929 s : 3.652929 pz : 1.383930 p : 3.628995 px : 1.116199 py : 1.128866 dz2 : 0.005056 d : 0.063860 dxz : 0.013772 dyz : 0.014015 dx2y2 : 0.015780 dxy : 0.015237 f0 : 0.000929 f : 0.004351 f+1 : 0.000559 f-1 : 0.000542 f+2 : 0.000132 f-2 : 0.000632 f+3 : 0.000931 f-3 : 0.000627 5 N s : 3.639058 s : 3.639058 pz : 1.358420 p : 3.576097 px : 1.105513 py : 1.112164 dz2 : 0.005099 d : 0.064119 dxz : 0.014355 dyz : 0.013606 dx2y2 : 0.015814 dxy : 0.015244 f0 : 0.000966 f : 0.004435 f+1 : 0.000554 f-1 : 0.000571 f+2 : 0.000131 f-2 : 0.000634 f+3 : 0.000636 f-3 : 0.000942 6 N s : 3.646800 s : 3.646800 pz : 1.365813 p : 3.591960 px : 1.107963 py : 1.118184 dz2 : 0.004901 d : 0.063687 dxz : 0.013651 dyz : 0.014030 dx2y2 : 0.015892 dxy : 0.015214 f0 : 0.000961 f : 0.004414 f+1 : 0.000570 f-1 : 0.000550 f+2 : 0.000131 f-2 : 0.000631 f+3 : 0.000941 f-3 : 0.000630 7 O s : 3.849346 s : 3.849346 pz : 1.506022 p : 4.692095 px : 1.608741 py : 1.577333 dz2 : 0.006170 d : 0.014622 dxz : 0.003894 dyz : 0.003995 dx2y2 : 0.000413 dxy : 0.000150 f0 : 0.000439 f : 0.001085 f+1 : 0.000301 f-1 : 0.000306 f+2 : 0.000021 f-2 : 0.000014 f+3 : 0.000002 f-3 : 0.000002 8 C s : 2.956045 s : 2.956045 pz : 0.974741 p : 2.721523 px : 0.856153 py : 0.890628 dz2 : 0.004029 d : 0.063251 dxz : 0.008702 dyz : 0.011346 dx2y2 : 0.018495 dxy : 0.020679 9 C s : 2.960446 s : 2.960446 pz : 0.974617 p : 2.717118 px : 0.853372 py : 0.889129 dz2 : 0.004027 d : 0.063273 dxz : 0.008767 dyz : 0.011294 dx2y2 : 0.018466 dxy : 0.020718 10 C s : 3.156826 s : 3.156826 pz : 1.034537 p : 2.768603 px : 0.862412 py : 0.871653 dz2 : 0.003242 d : 0.041050 dxz : 0.006180 dyz : 0.006011 dx2y2 : 0.012664 dxy : 0.012953 11 C s : 2.965328 s : 2.965328 pz : 0.973717 p : 2.721082 px : 0.894888 py : 0.852477 dz2 : 0.004009 d : 0.063075 dxz : 0.011318 dyz : 0.008766 dx2y2 : 0.018365 dxy : 0.020617 12 C s : 2.965166 s : 2.965166 pz : 0.973420 p : 2.720400 px : 0.895736 py : 0.851245 dz2 : 0.004003 d : 0.063076 dxz : 0.011355 dyz : 0.008728 dx2y2 : 0.018389 dxy : 0.020603 13 C s : 3.156450 s : 3.156450 pz : 1.034817 p : 2.769250 px : 0.863045 py : 0.871387 dz2 : 0.003240 d : 0.041047 dxz : 0.006146 dyz : 0.006043 dx2y2 : 0.012668 dxy : 0.012950 14 C s : 2.955865 s : 2.955865 pz : 0.974909 p : 2.722028 px : 0.856946 py : 0.890173 dz2 : 0.004023 d : 0.063261 dxz : 0.008743 dyz : 0.011309 dx2y2 : 0.018474 dxy : 0.020712 15 C s : 2.960542 s : 2.960542 pz : 0.974779 p : 2.717665 px : 0.853384 py : 0.889502 dz2 : 0.004019 d : 0.063267 dxz : 0.008733 dyz : 0.011325 dx2y2 : 0.018497 dxy : 0.020694 16 C s : 3.157623 s : 3.157623 pz : 1.032566 p : 2.770373 px : 0.867147 py : 0.870659 dz2 : 0.003264 d : 0.041157 dxz : 0.006174 dyz : 0.006139 dx2y2 : 0.012701 dxy : 0.012879 17 C s : 2.962794 s : 2.962794 pz : 0.972884 p : 2.714399 px : 0.891273 py : 0.850242 dz2 : 0.004027 d : 0.063076 dxz : 0.011301 dyz : 0.008767 dx2y2 : 0.018342 dxy : 0.020639 18 C s : 2.962495 s : 2.962495 pz : 0.972809 p : 2.712643 px : 0.890995 py : 0.848838 dz2 : 0.004040 d : 0.063073 dxz : 0.011322 dyz : 0.008746 dx2y2 : 0.018356 dxy : 0.020609 19 C s : 3.157981 s : 3.157981 pz : 1.032469 p : 2.770633 px : 0.867774 py : 0.870390 dz2 : 0.003267 d : 0.041165 dxz : 0.006132 dyz : 0.006193 dx2y2 : 0.012706 dxy : 0.012868 20 C s : 3.323121 s : 3.323121 pz : 1.012930 p : 2.749377 px : 0.883184 py : 0.853264 dz2 : 0.003440 d : 0.036551 dxz : 0.003653 dyz : 0.005972 dx2y2 : 0.010363 dxy : 0.013122 21 C s : 3.321840 s : 3.321840 pz : 1.013604 p : 2.752371 px : 0.884739 py : 0.854029 dz2 : 0.003443 d : 0.036550 dxz : 0.003660 dyz : 0.005945 dx2y2 : 0.010399 dxy : 0.013103 22 C s : 3.322978 s : 3.322978 pz : 1.012135 p : 2.753278 px : 0.855999 py : 0.885144 dz2 : 0.003436 d : 0.036507 dxz : 0.005958 dyz : 0.003638 dx2y2 : 0.010332 dxy : 0.013143 23 C s : 3.323186 s : 3.323186 pz : 1.012103 p : 2.753572 px : 0.854891 py : 0.886579 dz2 : 0.003436 d : 0.036504 dxz : 0.005940 dyz : 0.003655 dx2y2 : 0.010364 dxy : 0.013108 24 C s : 3.322551 s : 3.322551 pz : 1.013674 p : 2.752927 px : 0.883266 py : 0.855987 dz2 : 0.003442 d : 0.036550 dxz : 0.003639 dyz : 0.005961 dx2y2 : 0.010367 dxy : 0.013141 25 C s : 3.322810 s : 3.322810 pz : 1.012949 p : 2.749365 px : 0.884711 py : 0.851705 dz2 : 0.003439 d : 0.036545 dxz : 0.003667 dyz : 0.005950 dx2y2 : 0.010399 dxy : 0.013090 26 C s : 3.325018 s : 3.325018 pz : 1.011963 p : 2.749539 px : 0.853217 py : 0.884358 dz2 : 0.003443 d : 0.036554 dxz : 0.005961 dyz : 0.003658 dx2y2 : 0.010356 dxy : 0.013136 27 C s : 3.324790 s : 3.324790 pz : 1.011591 p : 2.749368 px : 0.852015 py : 0.885762 dz2 : 0.003438 d : 0.036552 dxz : 0.005949 dyz : 0.003675 dx2y2 : 0.010390 dxy : 0.013100 28 H s : 0.899568 s : 0.899568 29 H s : 0.899805 s : 0.899805 30 H s : 0.898360 s : 0.898360 31 H s : 0.898235 s : 0.898235 32 H s : 0.898896 s : 0.898896 33 H s : 0.899402 s : 0.899402 34 H s : 0.898737 s : 0.898737 35 H s : 0.898643 s : 0.898643 36 C s : 3.138655 s : 3.138655 pz : 1.064361 p : 3.212046 px : 1.074206 py : 1.073479 dz2 : 0.007818 d : 0.041541 dxz : 0.011350 dyz : 0.011172 dx2y2 : 0.006422 dxy : 0.004779 37 C s : 3.057649 s : 3.057649 pz : 0.704387 p : 2.564880 px : 0.927842 py : 0.932651 dz2 : 0.027636 d : 0.085916 dxz : 0.020987 dyz : 0.020715 dx2y2 : 0.009196 dxy : 0.007381 38 C s : 3.057980 s : 3.057980 pz : 0.728470 p : 2.618192 px : 0.941907 py : 0.947815 dz2 : 0.023074 d : 0.083038 dxz : 0.019895 dyz : 0.019635 dx2y2 : 0.011385 dxy : 0.009050 39 C s : 3.037862 s : 3.037862 pz : 1.009490 p : 2.938128 px : 0.960316 py : 0.968322 dz2 : 0.010099 d : 0.047282 dxz : 0.010685 dyz : 0.010589 dx2y2 : 0.007267 dxy : 0.008642 40 C s : 3.054633 s : 3.054633 pz : 0.673012 p : 2.613951 px : 0.967397 py : 0.973542 dz2 : 0.026827 d : 0.084991 dxz : 0.021547 dyz : 0.021290 dx2y2 : 0.008883 dxy : 0.006442 41 C s : 3.056654 s : 3.056654 pz : 0.761228 p : 2.565008 px : 0.900610 py : 0.903169 dz2 : 0.023909 d : 0.085446 dxz : 0.020197 dyz : 0.020052 dx2y2 : 0.011463 dxy : 0.009823 42 C s : 3.138854 s : 3.138854 pz : 1.064316 p : 3.211622 px : 1.074573 py : 1.072734 dz2 : 0.007809 d : 0.041542 dxz : 0.011296 dyz : 0.011238 dx2y2 : 0.006424 dxy : 0.004775 43 C s : 3.057867 s : 3.057867 pz : 0.704747 p : 2.565164 px : 0.929320 py : 0.931097 dz2 : 0.027625 d : 0.085903 dxz : 0.020929 dyz : 0.020757 dx2y2 : 0.009203 dxy : 0.007388 44 C s : 3.056643 s : 3.056643 pz : 0.760781 p : 2.565014 px : 0.901533 py : 0.902700 dz2 : 0.023924 d : 0.085435 dxz : 0.020160 dyz : 0.020090 dx2y2 : 0.011451 dxy : 0.009810 45 C s : 3.054584 s : 3.054584 pz : 0.673392 p : 2.614141 px : 0.967957 py : 0.972792 dz2 : 0.026820 d : 0.084986 dxz : 0.021499 dyz : 0.021324 dx2y2 : 0.008893 dxy : 0.006450 46 C s : 3.037847 s : 3.037847 pz : 1.009747 p : 2.938346 px : 0.961690 py : 0.966908 dz2 : 0.010096 d : 0.047283 dxz : 0.010676 dyz : 0.010606 dx2y2 : 0.007262 dxy : 0.008644 47 C s : 3.057911 s : 3.057911 pz : 0.728042 p : 2.617849 px : 0.942942 py : 0.946865 dz2 : 0.023086 d : 0.083043 dxz : 0.019856 dyz : 0.019685 dx2y2 : 0.011377 dxy : 0.009038 48 C s : 3.131668 s : 3.131668 pz : 1.056992 p : 3.199260 px : 1.060963 py : 1.081305 dz2 : 0.007594 d : 0.041560 dxz : 0.011541 dyz : 0.010990 dx2y2 : 0.006565 dxy : 0.004869 49 C s : 3.058580 s : 3.058580 pz : 0.757188 p : 2.570660 px : 0.869364 py : 0.944108 dz2 : 0.024613 d : 0.085566 dxz : 0.022193 dyz : 0.017810 dx2y2 : 0.011091 dxy : 0.009859 50 C s : 3.056746 s : 3.056746 pz : 0.690941 p : 2.612696 px : 0.959638 py : 0.962116 dz2 : 0.026289 d : 0.084936 dxz : 0.021232 dyz : 0.020636 dx2y2 : 0.009344 dxy : 0.007435 51 C s : 3.037688 s : 3.037688 pz : 1.015282 p : 2.940557 px : 0.922450 py : 1.002825 dz2 : 0.010072 d : 0.047402 dxz : 0.010883 dyz : 0.010230 dx2y2 : 0.007356 dxy : 0.008860 52 C s : 3.056131 s : 3.056131 pz : 0.720119 p : 2.617425 px : 0.913992 py : 0.983314 dz2 : 0.023707 d : 0.083167 dxz : 0.021486 dyz : 0.018144 dx2y2 : 0.011021 dxy : 0.008810 53 C s : 3.061379 s : 3.061379 pz : 0.723968 p : 2.572467 px : 0.932648 py : 0.915851 dz2 : 0.026885 d : 0.085962 dxz : 0.020364 dyz : 0.020395 dx2y2 : 0.009947 dxy : 0.008372 54 C s : 3.132874 s : 3.132874 pz : 1.058056 p : 3.201524 px : 1.062781 py : 1.080686 dz2 : 0.007600 d : 0.041557 dxz : 0.011460 dyz : 0.011068 dx2y2 : 0.006571 dxy : 0.004857 55 C s : 3.058032 s : 3.058032 pz : 0.757518 p : 2.569697 px : 0.870323 py : 0.941856 dz2 : 0.024602 d : 0.085575 dxz : 0.022131 dyz : 0.017878 dx2y2 : 0.011110 dxy : 0.009855 56 C s : 3.056623 s : 3.056623 pz : 0.690705 p : 2.612540 px : 0.961084 py : 0.960751 dz2 : 0.026285 d : 0.084946 dxz : 0.021169 dyz : 0.020722 dx2y2 : 0.009359 dxy : 0.007412 57 C s : 3.038189 s : 3.038189 pz : 1.015196 p : 2.941247 px : 0.926756 py : 0.999295 dz2 : 0.010077 d : 0.047406 dxz : 0.010842 dyz : 0.010274 dx2y2 : 0.007356 dxy : 0.008856 58 C s : 3.056890 s : 3.056890 pz : 0.720716 p : 2.618060 px : 0.914558 py : 0.982786 dz2 : 0.023694 d : 0.083179 dxz : 0.021436 dyz : 0.018190 dx2y2 : 0.011048 dxy : 0.008811 59 C s : 3.060815 s : 3.060815 pz : 0.723279 p : 2.570982 px : 0.933225 py : 0.914478 dz2 : 0.026910 d : 0.085992 dxz : 0.020329 dyz : 0.020469 dx2y2 : 0.009937 dxy : 0.008347 60 F s : 3.890671 s : 3.890671 pz : 1.541107 p : 5.245776 px : 1.875816 py : 1.828852 dz2 : 0.003420 d : 0.009185 dxz : 0.002127 dyz : 0.002754 dx2y2 : 0.000455 dxy : 0.000430 61 N s : 3.530131 s : 3.530131 pz : 1.307931 p : 3.804412 px : 1.242442 py : 1.254039 dz2 : 0.007900 d : 0.038080 dxz : 0.006247 dyz : 0.007116 dx2y2 : 0.007485 dxy : 0.009333 62 F s : 3.901262 s : 3.901262 pz : 1.582449 p : 5.237566 px : 1.791863 py : 1.863254 dz2 : 0.002831 d : 0.009136 dxz : 0.002913 dyz : 0.002004 dx2y2 : 0.000746 dxy : 0.000642 63 F s : 3.891839 s : 3.891839 pz : 1.603244 p : 5.245575 px : 1.780903 py : 1.861428 dz2 : 0.002620 d : 0.009178 dxz : 0.003019 dyz : 0.001959 dx2y2 : 0.000806 dxy : 0.000774 64 F s : 3.897139 s : 3.897139 pz : 1.512664 p : 5.239644 px : 1.881402 py : 1.845578 dz2 : 0.003797 d : 0.009310 dxz : 0.002141 dyz : 0.002679 dx2y2 : 0.000353 dxy : 0.000341 65 F s : 3.891938 s : 3.891938 pz : 1.602852 p : 5.245734 px : 1.780665 py : 1.862216 dz2 : 0.002625 d : 0.009176 dxz : 0.003027 dyz : 0.001950 dx2y2 : 0.000804 dxy : 0.000771 66 F s : 3.897166 s : 3.897166 pz : 1.512805 p : 5.239810 px : 1.881014 py : 1.845991 dz2 : 0.003794 d : 0.009307 dxz : 0.002147 dyz : 0.002672 dx2y2 : 0.000353 dxy : 0.000341 67 N s : 3.530282 s : 3.530282 pz : 1.307902 p : 3.804639 px : 1.241838 py : 1.254899 dz2 : 0.007895 d : 0.038079 dxz : 0.006247 dyz : 0.007118 dx2y2 : 0.007494 dxy : 0.009326 68 F s : 3.901220 s : 3.901220 pz : 1.582039 p : 5.237778 px : 1.791868 py : 1.863871 dz2 : 0.002836 d : 0.009134 dxz : 0.002917 dyz : 0.001998 dx2y2 : 0.000743 dxy : 0.000639 69 F s : 3.890697 s : 3.890697 pz : 1.541742 p : 5.246094 px : 1.875591 py : 1.828760 dz2 : 0.003412 d : 0.009181 dxz : 0.002130 dyz : 0.002750 dx2y2 : 0.000457 dxy : 0.000432 70 F s : 3.892929 s : 3.892929 pz : 1.622720 p : 5.244905 px : 1.812106 py : 1.810078 dz2 : 0.002394 d : 0.009155 dxz : 0.002472 dyz : 0.002490 dx2y2 : 0.000871 dxy : 0.000929 71 F s : 3.896882 s : 3.896882 pz : 1.492195 p : 5.239279 px : 1.872375 py : 1.874709 dz2 : 0.004104 d : 0.009312 dxz : 0.002385 dyz : 0.002348 dx2y2 : 0.000234 dxy : 0.000241 72 N s : 3.529873 s : 3.529873 pz : 1.305703 p : 3.805153 px : 1.249181 py : 1.250269 dz2 : 0.007960 d : 0.037997 dxz : 0.006583 dyz : 0.006614 dx2y2 : 0.007565 dxy : 0.009275 73 F s : 3.902059 s : 3.902059 pz : 1.602799 p : 5.237316 px : 1.816942 py : 1.817574 dz2 : 0.002588 d : 0.009113 dxz : 0.002466 dyz : 0.002454 dx2y2 : 0.000828 dxy : 0.000777 74 F s : 3.890264 s : 3.890264 pz : 1.517169 p : 5.245361 px : 1.863314 py : 1.864878 dz2 : 0.003757 d : 0.009172 dxz : 0.002415 dyz : 0.002386 dx2y2 : 0.000310 dxy : 0.000304 75 F s : 3.892862 s : 3.892862 pz : 1.623232 p : 5.244910 px : 1.811590 py : 1.810089 dz2 : 0.002389 d : 0.009155 dxz : 0.002475 dyz : 0.002485 dx2y2 : 0.000874 dxy : 0.000932 76 N s : 3.529893 s : 3.529893 pz : 1.305660 p : 3.805209 px : 1.248937 py : 1.250611 dz2 : 0.007960 d : 0.037996 dxz : 0.006581 dyz : 0.006617 dx2y2 : 0.007566 dxy : 0.009272 77 F s : 3.896874 s : 3.896874 pz : 1.491837 p : 5.239273 px : 1.872154 py : 1.875283 dz2 : 0.004109 d : 0.009312 dxz : 0.002391 dyz : 0.002341 dx2y2 : 0.000232 dxy : 0.000239 78 F s : 3.890266 s : 3.890266 pz : 1.516735 p : 5.245313 px : 1.862954 py : 1.865623 dz2 : 0.003764 d : 0.009174 dxz : 0.002423 dyz : 0.002377 dx2y2 : 0.000308 dxy : 0.000302 79 F s : 3.902096 s : 3.902096 pz : 1.603240 p : 5.237309 px : 1.816393 py : 1.817677 dz2 : 0.002583 d : 0.009113 dxz : 0.002470 dyz : 0.002449 dx2y2 : 0.000830 dxy : 0.000780 80 C s : 3.158286 s : 3.158286 pz : 0.793054 p : 3.021907 px : 1.123119 py : 1.105734 dz2 : 0.010426 d : 0.039109 dxz : 0.006356 dyz : 0.009901 dx2y2 : 0.003208 dxy : 0.009218 81 C s : 3.169274 s : 3.169274 pz : 1.111415 p : 3.017213 px : 0.844321 py : 1.061477 dz2 : 0.008732 d : 0.038256 dxz : 0.005249 dyz : 0.007372 dx2y2 : 0.005596 dxy : 0.011307 82 C s : 3.170728 s : 3.170728 pz : 1.038000 p : 3.018686 px : 1.129850 py : 0.850836 dz2 : 0.008487 d : 0.038351 dxz : 0.004396 dyz : 0.009847 dx2y2 : 0.005998 dxy : 0.009623 83 H s : 0.804065 s : 0.804065 84 H s : 0.803193 s : 0.803193 85 H s : 0.803192 s : 0.803192 86 H s : 0.803190 s : 0.803190 87 H s : 0.796493 s : 0.796493 88 H s : 0.804460 s : 0.804460 89 C s : 3.158699 s : 3.158699 pz : 0.772070 p : 3.022470 px : 1.123910 py : 1.126490 dz2 : 0.011609 d : 0.039131 dxz : 0.007555 dyz : 0.007478 dx2y2 : 0.003346 dxy : 0.009143 90 C s : 3.169336 s : 3.169336 pz : 1.086952 p : 3.019854 px : 0.829121 py : 1.103781 dz2 : 0.009128 d : 0.038262 dxz : 0.007085 dyz : 0.005483 dx2y2 : 0.006485 dxy : 0.010081 91 C s : 3.170051 s : 3.170051 pz : 1.088621 p : 3.019856 px : 1.109888 py : 0.821348 dz2 : 0.009106 d : 0.038234 dxz : 0.005438 dyz : 0.007118 dx2y2 : 0.006624 dxy : 0.009948 92 H s : 0.803990 s : 0.803990 93 H s : 0.795085 s : 0.795085 94 H s : 0.801812 s : 0.801812 95 H s : 0.803656 s : 0.803656 96 H s : 0.801731 s : 0.801731 97 H s : 0.794983 s : 0.794983 98 H s : 0.803576 s : 0.803576 99 H s : 0.802889 s : 0.802889 100 H s : 0.803366 s : 0.803366 101 C s : 3.158976 s : 3.158976 pz : 0.772266 p : 3.022589 px : 1.124436 py : 1.125887 dz2 : 0.011596 d : 0.039135 dxz : 0.007537 dyz : 0.007509 dx2y2 : 0.003346 dxy : 0.009148 102 C s : 3.169923 s : 3.169923 pz : 1.088290 p : 3.019975 px : 1.109104 py : 0.822580 dz2 : 0.009090 d : 0.038249 dxz : 0.005461 dyz : 0.007134 dx2y2 : 0.006584 dxy : 0.009980 103 C s : 3.169491 s : 3.169491 pz : 1.087212 p : 3.019668 px : 0.828154 py : 1.104303 dz2 : 0.009143 d : 0.038247 dxz : 0.007074 dyz : 0.005460 dx2y2 : 0.006514 dxy : 0.010056 104 H s : 0.803798 s : 0.803798 105 H s : 0.801848 s : 0.801848 106 H s : 0.795133 s : 0.795133 107 H s : 0.803563 s : 0.803563 108 H s : 0.794962 s : 0.794962 109 H s : 0.802008 s : 0.802008 110 H s : 0.803412 s : 0.803412 111 H s : 0.802510 s : 0.802510 112 H s : 0.803573 s : 0.803573 113 H s : 0.802762 s : 0.802762 114 H s : 0.801188 s : 0.801188 115 H s : 0.795898 s : 0.795898 116 C s : 3.158079 s : 3.158079 pz : 0.792537 p : 3.021625 px : 1.124198 py : 1.104890 dz2 : 0.010462 d : 0.039112 dxz : 0.006296 dyz : 0.009921 dx2y2 : 0.003191 dxy : 0.009242 117 C s : 3.170880 s : 3.170880 pz : 1.037168 p : 3.018717 px : 1.129552 py : 0.851996 dz2 : 0.008501 d : 0.038338 dxz : 0.004377 dyz : 0.009857 dx2y2 : 0.005967 dxy : 0.009636 118 C s : 3.169595 s : 3.169595 pz : 1.111980 p : 3.017811 px : 0.842373 py : 1.063458 dz2 : 0.008733 d : 0.038256 dxz : 0.005231 dyz : 0.007366 dx2y2 : 0.005627 dxy : 0.011299 119 H s : 0.803271 s : 0.803271 120 H s : 0.803346 s : 0.803346 121 H s : 0.804059 s : 0.804059 122 H s : 0.802747 s : 0.802747 123 H s : 0.795972 s : 0.795972 124 H s : 0.800896 s : 0.800896 125 H s : 0.803043 s : 0.803043 126 H s : 0.803986 s : 0.803986 127 H s : 0.796280 s : 0.796280 SPIN 0 Mns : 0.066248 s : 0.066248 pz : 0.002479 p : 0.006916 px : -0.005218 py : 0.009656 dz2 : 0.123058 d : 2.597626 dxz : 0.689490 dyz : 0.678639 dx2y2 : 0.127078 dxy : 0.979360 f0 : 0.000103 f : 0.000940 f+1 : 0.000275 f-1 : 0.000502 f+2 : 0.000045 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000009 g0 : -0.000028 g : -0.000019 g+1 : 0.000020 g-1 : 0.000018 g+2 : -0.000014 g-2 : 0.000001 g+3 : 0.000000 g-3 : -0.000000 g+4 : -0.000016 g-4 : 0.000000 1 O s : -0.002306 s : -0.002306 pz : -0.036705 p : 0.015266 px : 0.046828 py : 0.005143 dz2 : 0.000051 d : 0.000657 dxz : 0.000268 dyz : 0.000288 dx2y2 : 0.000007 dxy : 0.000043 f0 : 0.000009 f : 0.000045 f+1 : 0.000011 f-1 : 0.000031 f+2 : -0.000002 f-2 : 0.000004 f+3 : -0.000002 f-3 : -0.000006 2 H s : 0.003275 s : 0.003275 pz : -0.000257 p : 0.000113 px : 0.000406 py : -0.000036 3 N s : -0.009733 s : -0.009733 pz : -0.001336 p : -0.042888 px : -0.037693 py : -0.003858 dz2 : -0.000067 d : 0.001852 dxz : 0.000227 dyz : -0.000070 dx2y2 : 0.000111 dxy : 0.001653 f0 : 0.000006 f : 0.000079 f+1 : -0.000007 f-1 : -0.000003 f+2 : 0.000022 f-2 : 0.000002 f+3 : 0.000018 f-3 : 0.000040 4 N s : -0.010738 s : -0.010738 pz : -0.000095 p : -0.038890 px : -0.002195 py : -0.036599 dz2 : -0.000063 d : 0.001860 dxz : -0.000076 dyz : 0.000240 dx2y2 : 0.000122 dxy : 0.001637 f0 : 0.000005 f : 0.000077 f+1 : -0.000003 f-1 : -0.000007 f+2 : 0.000022 f-2 : 0.000003 f+3 : 0.000040 f-3 : 0.000018 5 N s : -0.009942 s : -0.009942 pz : -0.001436 p : -0.043290 px : -0.037890 py : -0.003964 dz2 : -0.000075 d : 0.001876 dxz : 0.000239 dyz : -0.000070 dx2y2 : 0.000114 dxy : 0.001667 f0 : 0.000006 f : 0.000080 f+1 : -0.000007 f-1 : -0.000003 f+2 : 0.000023 f-2 : 0.000003 f+3 : 0.000018 f-3 : 0.000041 6 N s : -0.012199 s : -0.012199 pz : -0.001755 p : -0.042547 px : -0.002940 py : -0.037853 dz2 : -0.000053 d : 0.002109 dxz : -0.000075 dyz : 0.000418 dx2y2 : 0.000116 dxy : 0.001703 f0 : 0.000005 f : 0.000084 f+1 : -0.000003 f-1 : -0.000006 f+2 : 0.000025 f-2 : 0.000003 f+3 : 0.000042 f-3 : 0.000018 7 O s : 0.013288 s : 0.013288 pz : -0.068651 p : 0.534401 px : 0.285411 py : 0.317641 dz2 : 0.000218 d : -0.000476 dxz : -0.000375 dyz : -0.000428 dx2y2 : 0.000006 dxy : 0.000103 f0 : -0.000048 f : -0.000091 f+1 : -0.000026 f-1 : -0.000031 f+2 : 0.000001 f-2 : 0.000013 f+3 : 0.000000 f-3 : -0.000000 8 C s : -0.000551 s : -0.000551 pz : -0.002485 p : -0.000031 px : 0.001744 py : 0.000710 dz2 : 0.000006 d : -0.000169 dxz : 0.000015 dyz : 0.000021 dx2y2 : -0.000228 dxy : 0.000016 9 C s : -0.000625 s : -0.000625 pz : -0.002582 p : -0.000332 px : 0.001575 py : 0.000674 dz2 : 0.000006 d : -0.000170 dxz : 0.000016 dyz : 0.000023 dx2y2 : -0.000231 dxy : 0.000016 10 C s : -0.000633 s : -0.000633 pz : -0.001689 p : -0.002268 px : -0.000322 py : -0.000257 dz2 : 0.000005 d : -0.000065 dxz : -0.000037 dyz : -0.000039 dx2y2 : -0.000018 dxy : 0.000025 11 C s : -0.000444 s : -0.000444 pz : -0.002165 p : 0.000306 px : 0.000742 py : 0.001728 dz2 : 0.000006 d : -0.000166 dxz : 0.000016 dyz : 0.000016 dx2y2 : -0.000221 dxy : 0.000017 12 C s : -0.000399 s : -0.000399 pz : -0.002160 p : 0.000347 px : 0.000753 py : 0.001753 dz2 : 0.000006 d : -0.000167 dxz : 0.000016 dyz : 0.000016 dx2y2 : -0.000222 dxy : 0.000017 13 C s : -0.000666 s : -0.000666 pz : -0.001785 p : -0.002400 px : -0.000356 py : -0.000259 dz2 : 0.000005 d : -0.000064 dxz : -0.000037 dyz : -0.000040 dx2y2 : -0.000018 dxy : 0.000025 14 C s : -0.000484 s : -0.000484 pz : -0.002449 p : 0.000069 px : 0.001784 py : 0.000735 dz2 : 0.000006 d : -0.000172 dxz : 0.000016 dyz : 0.000020 dx2y2 : -0.000230 dxy : 0.000016 15 C s : -0.000617 s : -0.000617 pz : -0.002547 p : -0.000264 px : 0.001596 py : 0.000686 dz2 : 0.000007 d : -0.000171 dxz : 0.000015 dyz : 0.000023 dx2y2 : -0.000231 dxy : 0.000016 16 C s : -0.000432 s : -0.000432 pz : -0.001268 p : -0.001661 px : -0.000222 py : -0.000171 dz2 : 0.000004 d : -0.000070 dxz : -0.000040 dyz : -0.000040 dx2y2 : -0.000017 dxy : 0.000024 17 C s : -0.000676 s : -0.000676 pz : -0.002773 p : -0.000502 px : 0.000710 py : 0.001561 dz2 : 0.000008 d : -0.000144 dxz : 0.000024 dyz : 0.000016 dx2y2 : -0.000210 dxy : 0.000018 18 C s : -0.000658 s : -0.000658 pz : -0.002795 p : -0.000497 px : 0.000733 py : 0.001565 dz2 : 0.000008 d : -0.000145 dxz : 0.000024 dyz : 0.000016 dx2y2 : -0.000211 dxy : 0.000018 19 C s : -0.000438 s : -0.000438 pz : -0.001259 p : -0.001655 px : -0.000224 py : -0.000172 dz2 : 0.000004 d : -0.000069 dxz : -0.000039 dyz : -0.000040 dx2y2 : -0.000017 dxy : 0.000024 20 C s : -0.000297 s : -0.000297 pz : -0.000797 p : -0.001987 px : -0.001160 py : -0.000030 dz2 : 0.000000 d : -0.000033 dxz : -0.000023 dyz : -0.000019 dx2y2 : -0.000003 dxy : 0.000011 21 C s : -0.000325 s : -0.000325 pz : -0.000927 p : -0.002074 px : -0.001121 py : -0.000026 dz2 : 0.000001 d : -0.000030 dxz : -0.000022 dyz : -0.000017 dx2y2 : -0.000003 dxy : 0.000012 22 C s : -0.000264 s : -0.000264 pz : -0.000578 p : -0.001754 px : -0.000025 py : -0.001151 dz2 : -0.000000 d : -0.000025 dxz : -0.000016 dyz : -0.000020 dx2y2 : -0.000001 dxy : 0.000013 23 C s : -0.000260 s : -0.000260 pz : -0.000557 p : -0.001731 px : -0.000018 py : -0.001156 dz2 : -0.000000 d : -0.000025 dxz : -0.000016 dyz : -0.000021 dx2y2 : -0.000001 dxy : 0.000013 24 C s : -0.000328 s : -0.000328 pz : -0.000913 p : -0.002086 px : -0.001139 py : -0.000034 dz2 : 0.000000 d : -0.000030 dxz : -0.000022 dyz : -0.000018 dx2y2 : -0.000003 dxy : 0.000012 25 C s : -0.000299 s : -0.000299 pz : -0.000785 p : -0.001974 px : -0.001165 py : -0.000024 dz2 : 0.000000 d : -0.000033 dxz : -0.000023 dyz : -0.000019 dx2y2 : -0.000003 dxy : 0.000012 26 C s : -0.000300 s : -0.000300 pz : -0.000890 p : -0.001947 px : -0.000022 py : -0.001035 dz2 : 0.000001 d : -0.000029 dxz : -0.000018 dyz : -0.000023 dx2y2 : -0.000000 dxy : 0.000012 27 C s : -0.000307 s : -0.000307 pz : -0.000910 p : -0.001985 px : -0.000028 py : -0.001047 dz2 : 0.000001 d : -0.000029 dxz : -0.000018 dyz : -0.000024 dx2y2 : -0.000000 dxy : 0.000013 28 H s : 0.000004 s : 0.000004 29 H s : 0.000029 s : 0.000029 30 H s : 0.000029 s : 0.000029 31 H s : 0.000027 s : 0.000027 32 H s : 0.000025 s : 0.000025 33 H s : 0.000007 s : 0.000007 34 H s : 0.000060 s : 0.000060 35 H s : 0.000058 s : 0.000058 36 C s : 0.000132 s : 0.000132 pz : -0.000063 p : 0.000202 px : 0.000137 py : 0.000128 dz2 : -0.000000 d : -0.000005 dxz : -0.000003 dyz : -0.000003 dx2y2 : 0.000001 dxy : 0.000000 37 C s : -0.000027 s : -0.000027 pz : -0.000010 p : 0.000016 px : 0.000015 py : 0.000011 dz2 : 0.000002 d : 0.000002 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 38 C s : 0.000007 s : 0.000007 pz : 0.000004 p : 0.000002 px : -0.000001 py : -0.000001 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 39 C s : 0.000001 s : 0.000001 pz : -0.000000 p : 0.000010 px : 0.000005 py : 0.000006 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 40 C s : 0.000012 s : 0.000012 pz : -0.000004 p : -0.000004 px : -0.000001 py : 0.000000 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 41 C s : -0.000061 s : -0.000061 pz : 0.000014 p : 0.000029 px : 0.000005 py : 0.000010 dz2 : 0.000001 d : 0.000003 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : -0.000000 42 C s : 0.000131 s : 0.000131 pz : -0.000063 p : 0.000201 px : 0.000134 py : 0.000130 dz2 : -0.000000 d : -0.000005 dxz : -0.000003 dyz : -0.000003 dx2y2 : 0.000001 dxy : 0.000000 43 C s : -0.000028 s : -0.000028 pz : -0.000009 p : 0.000016 px : 0.000013 py : 0.000011 dz2 : 0.000002 d : 0.000002 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 44 C s : -0.000061 s : -0.000061 pz : 0.000014 p : 0.000028 px : 0.000006 py : 0.000008 dz2 : 0.000001 d : 0.000003 dxz : 0.000001 dyz : 0.000001 dx2y2 : -0.000000 dxy : -0.000000 45 C s : 0.000012 s : 0.000012 pz : -0.000004 p : -0.000004 px : -0.000001 py : 0.000000 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 46 C s : 0.000001 s : 0.000001 pz : -0.000001 p : 0.000010 px : 0.000005 py : 0.000006 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 47 C s : 0.000007 s : 0.000007 pz : 0.000004 p : 0.000002 px : -0.000001 py : -0.000001 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 48 C s : 0.000150 s : 0.000150 pz : -0.000097 p : 0.000191 px : 0.000161 py : 0.000127 dz2 : -0.000000 d : -0.000009 dxz : -0.000006 dyz : -0.000004 dx2y2 : 0.000001 dxy : 0.000001 49 C s : -0.000057 s : -0.000057 pz : 0.000012 p : 0.000016 px : 0.000022 py : -0.000018 dz2 : 0.000001 d : 0.000003 dxz : 0.000001 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 50 C s : 0.000012 s : 0.000012 pz : -0.000002 p : 0.000003 px : 0.000001 py : 0.000004 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 51 C s : -0.000001 s : -0.000001 pz : 0.000000 p : 0.000008 px : 0.000004 py : 0.000004 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 52 C s : 0.000009 s : 0.000009 pz : 0.000002 p : 0.000002 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 53 C s : -0.000032 s : -0.000032 pz : -0.000009 p : 0.000024 px : 0.000006 py : 0.000027 dz2 : 0.000002 d : 0.000002 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 54 C s : 0.000145 s : 0.000145 pz : -0.000090 p : 0.000191 px : 0.000155 py : 0.000126 dz2 : -0.000000 d : -0.000008 dxz : -0.000006 dyz : -0.000004 dx2y2 : 0.000001 dxy : 0.000001 55 C s : -0.000055 s : -0.000055 pz : 0.000012 p : 0.000018 px : 0.000021 py : -0.000015 dz2 : 0.000001 d : 0.000003 dxz : 0.000001 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 56 C s : 0.000011 s : 0.000011 pz : -0.000002 p : 0.000002 px : 0.000001 py : 0.000003 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 57 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000009 px : 0.000004 py : 0.000004 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 58 C s : 0.000008 s : 0.000008 pz : 0.000003 p : 0.000002 px : 0.000000 py : -0.000001 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 59 C s : -0.000030 s : -0.000030 pz : -0.000008 p : 0.000024 px : 0.000007 py : 0.000025 dz2 : 0.000002 d : 0.000002 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 60 F s : -0.000003 s : -0.000003 pz : 0.000005 p : 0.000005 px : -0.000000 py : 0.000001 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 61 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000001 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 62 F s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 63 F s : -0.000001 s : -0.000001 pz : 0.000003 p : 0.000008 px : 0.000003 py : 0.000002 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 64 F s : -0.000000 s : -0.000000 pz : 0.000001 p : 0.000002 px : 0.000001 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 65 F s : -0.000001 s : -0.000001 pz : 0.000003 p : 0.000008 px : 0.000003 py : 0.000002 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 66 F s : -0.000000 s : -0.000000 pz : 0.000001 p : 0.000002 px : 0.000001 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 67 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000001 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 68 F s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 69 F s : -0.000003 s : -0.000003 pz : 0.000005 p : 0.000005 px : -0.000000 py : 0.000001 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 70 F s : -0.000001 s : -0.000001 pz : 0.000003 p : 0.000010 px : 0.000004 py : 0.000003 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 71 F s : -0.000000 s : -0.000000 pz : 0.000002 p : 0.000002 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 72 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000001 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 73 F s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 74 F s : -0.000002 s : -0.000002 pz : 0.000004 p : 0.000004 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 75 F s : -0.000001 s : -0.000001 pz : 0.000003 p : 0.000010 px : 0.000004 py : 0.000003 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 76 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000001 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 77 F s : -0.000000 s : -0.000000 pz : 0.000002 p : 0.000002 px : 0.000000 py : 0.000001 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 78 F s : -0.000002 s : -0.000002 pz : 0.000005 p : 0.000004 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 79 F s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 80 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 81 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 82 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 83 H s : 0.000000 s : 0.000000 84 H s : -0.000000 s : -0.000000 85 H s : 0.000000 s : 0.000000 86 H s : 0.000000 s : 0.000000 87 H s : 0.000000 s : 0.000000 88 H s : 0.000000 s : 0.000000 89 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 90 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 91 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 92 H s : -0.000000 s : -0.000000 93 H s : 0.000000 s : 0.000000 94 H s : 0.000000 s : 0.000000 95 H s : -0.000000 s : -0.000000 96 H s : 0.000000 s : 0.000000 97 H s : 0.000000 s : 0.000000 98 H s : 0.000000 s : 0.000000 99 H s : -0.000000 s : -0.000000 100 H s : 0.000000 s : 0.000000 101 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 102 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 103 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 104 H s : -0.000000 s : -0.000000 105 H s : 0.000000 s : 0.000000 106 H s : 0.000000 s : 0.000000 107 H s : -0.000000 s : -0.000000 108 H s : 0.000000 s : 0.000000 109 H s : 0.000000 s : 0.000000 110 H s : 0.000000 s : 0.000000 111 H s : -0.000000 s : -0.000000 112 H s : 0.000000 s : 0.000000 113 H s : -0.000000 s : -0.000000 114 H s : 0.000000 s : 0.000000 115 H s : -0.000000 s : -0.000000 116 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 117 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 118 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 119 H s : 0.000000 s : 0.000000 120 H s : -0.000000 s : -0.000000 121 H s : 0.000000 s : 0.000000 122 H s : -0.000000 s : -0.000000 123 H s : -0.000000 s : -0.000000 124 H s : 0.000000 s : 0.000000 125 H s : -0.000000 s : -0.000000 126 H s : 0.000000 s : 0.000000 127 H s : 0.000000 s : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Mn: -0.641055 2.575039 1 O : -0.414602 0.022915 2 H : 0.126714 0.002353 3 N : -0.483708 -0.022571 4 N : -0.493150 -0.018836 5 N : -0.482964 -0.022652 6 N : -0.480776 -0.020537 7 O : -0.320871 0.528777 8 C : 0.258236 -0.002373 9 C : 0.256564 -0.002593 10 C : 0.009223 -0.002633 11 C : 0.257142 -0.002141 12 C : 0.257238 -0.002148 13 C : 0.009164 -0.002728 14 C : 0.258162 -0.002371 15 C : 0.256924 -0.002574 16 C : 0.008761 -0.002264 17 C : 0.255568 -0.002519 18 C : 0.255336 -0.002527 19 C : 0.008648 -0.002265 20 C : -0.107372 -0.002138 21 C : -0.107971 -0.002215 22 C : -0.106576 -0.001829 23 C : -0.106576 -0.001807 24 C : -0.108214 -0.002223 25 C : -0.107363 -0.002133 26 C : -0.106708 -0.002045 27 C : -0.106459 -0.002075 28 H : 0.147943 -0.000009 29 H : 0.147402 0.000007 30 H : 0.148375 0.000008 31 H : 0.148388 0.000006 32 H : 0.147710 0.000005 33 H : 0.147972 -0.000007 34 H : 0.148331 0.000030 35 H : 0.148380 0.000027 36 C : -0.060256 0.000236 37 C : 0.064889 -0.000009 38 C : 0.052232 0.000001 39 C : -0.026381 0.000010 40 C : 0.053775 0.000005 41 C : 0.067730 0.000005 42 C : -0.060206 0.000235 43 C : 0.064866 -0.000009 44 C : 0.067689 0.000005 45 C : 0.053754 0.000005 46 C : -0.026371 0.000009 47 C : 0.052332 0.000001 48 C : -0.059667 0.000242 49 C : 0.066374 -0.000012 50 C : 0.053765 0.000009 51 C : -0.027242 0.000007 52 C : 0.052053 0.000003 53 C : 0.064801 -0.000019 54 C : -0.059710 0.000240 55 C : 0.066537 -0.000009 56 C : 0.053827 0.000008 57 C : -0.027765 0.000008 58 C : 0.051423 0.000002 59 C : 0.064820 -0.000016 60 F : -0.012881 0.000007 61 N : 0.104979 -0.000000 62 F : -0.007369 0.000000 63 F : -0.013286 0.000010 64 F : -0.000567 0.000003 65 F : -0.013427 0.000010 66 F : -0.000756 0.000003 67 N : 0.104986 -0.000000 68 F : -0.007454 0.000000 69 F : -0.013151 0.000007 70 F : -0.013407 0.000014 71 F : -0.000141 0.000003 72 N : 0.104997 -0.000000 73 F : -0.007492 0.000000 74 F : -0.013216 0.000006 75 F : -0.013361 0.000014 76 N : 0.104990 -0.000000 77 F : -0.000143 0.000003 78 F : -0.013144 0.000006 79 F : -0.007506 0.000000 80 C : -0.238678 0.000000 81 C : -0.231747 0.000000 82 C : -0.232093 0.000000 83 H : 0.156723 0.000000 84 H : 0.160538 -0.000000 85 H : 0.155699 0.000000 86 H : 0.161756 0.000000 87 H : 0.152489 0.000000 88 H : 0.160881 0.000000 89 C : -0.239065 0.000000 90 C : -0.232476 0.000000 91 C : -0.232570 0.000000 92 H : 0.161898 0.000000 93 H : 0.152891 0.000000 94 H : 0.161407 0.000000 95 H : 0.162041 0.000000 96 H : 0.161430 0.000000 97 H : 0.152793 0.000000 98 H : 0.156079 0.000000 99 H : 0.160535 -0.000000 100 H : 0.156209 0.000000 101 C : -0.239165 0.000000 102 C : -0.232639 0.000000 103 C : -0.232394 0.000000 104 H : 0.161969 0.000000 105 H : 0.161372 0.000000 106 H : 0.152918 0.000000 107 H : 0.162075 0.000000 108 H : 0.152805 0.000000 109 H : 0.161303 0.000000 110 H : 0.156183 0.000000 111 H : 0.160630 -0.000000 112 H : 0.156042 0.000000 113 H : 0.161988 0.000000 114 H : 0.161468 0.000000 115 H : 0.152887 0.000000 116 C : -0.238591 0.000000 117 C : -0.232099 0.000000 118 C : -0.232002 0.000000 119 H : 0.155750 0.000000 120 H : 0.160496 -0.000000 121 H : 0.156670 0.000000 122 H : 0.162031 0.000000 123 H : 0.152829 0.000000 124 H : 0.161626 0.000000 125 H : 0.161694 0.000000 126 H : 0.161140 0.000000 127 H : 0.152533 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Mns : 6.254439 s : 6.254439 pz : 4.374771 p : 13.089712 px : 4.362041 py : 4.352900 dz2 : 1.213818 d : 6.219167 dxz : 1.474549 dyz : 1.460926 dx2y2 : 0.984379 dxy : 1.085495 f0 : 0.028239 f : 0.077046 f+1 : 0.015825 f-1 : 0.014120 f+2 : 0.002342 f-2 : 0.000025 f+3 : 0.008276 f-3 : 0.008219 g0 : 0.000263 g : 0.000691 g+1 : 0.000132 g-1 : 0.000126 g+2 : 0.000052 g-2 : 0.000005 g+3 : 0.000010 g-3 : 0.000010 g+4 : 0.000065 g-4 : 0.000028 1 O s : 3.512599 s : 3.512599 pz : 1.606507 p : 4.873548 px : 1.795765 py : 1.471276 dz2 : 0.006126 d : 0.026714 dxz : 0.002735 dyz : 0.007417 dx2y2 : 0.009761 dxy : 0.000676 f0 : 0.000347 f : 0.001741 f+1 : 0.000144 f-1 : 0.000214 f+2 : 0.000417 f-2 : 0.000019 f+3 : 0.000030 f-3 : 0.000570 2 H s : 0.696592 s : 0.696592 pz : 0.045966 p : 0.176694 px : 0.048347 py : 0.082381 3 N s : 3.202551 s : 3.202551 pz : 1.360022 p : 4.003303 px : 1.387544 py : 1.255738 dz2 : 0.021483 d : 0.253517 dxz : 0.029078 dyz : 0.047582 dx2y2 : 0.063990 dxy : 0.091385 f0 : 0.002120 f : 0.024336 f+1 : 0.001733 f-1 : 0.002879 f+2 : 0.000540 f-2 : 0.004197 f+3 : 0.004710 f-3 : 0.008158 4 N s : 3.202671 s : 3.202671 pz : 1.371179 p : 4.014144 px : 1.256149 py : 1.386816 dz2 : 0.021450 d : 0.252291 dxz : 0.047659 dyz : 0.028692 dx2y2 : 0.063572 dxy : 0.090917 f0 : 0.002063 f : 0.024044 f+1 : 0.002840 f-1 : 0.001709 f+2 : 0.000541 f-2 : 0.004183 f+3 : 0.008059 f-3 : 0.004651 5 N s : 3.202348 s : 3.202348 pz : 1.359506 p : 4.002709 px : 1.387552 py : 1.255651 dz2 : 0.021492 d : 0.253558 dxz : 0.029034 dyz : 0.047563 dx2y2 : 0.064033 dxy : 0.091436 f0 : 0.002123 f : 0.024349 f+1 : 0.001737 f-1 : 0.002881 f+2 : 0.000535 f-2 : 0.004195 f+3 : 0.004714 f-3 : 0.008165 6 N s : 3.199965 s : 3.199965 pz : 1.363907 p : 4.004393 px : 1.255545 py : 1.384940 dz2 : 0.021206 d : 0.252206 dxz : 0.047419 dyz : 0.028253 dx2y2 : 0.063907 dxy : 0.091421 f0 : 0.002101 f : 0.024212 f+1 : 0.002875 f-1 : 0.001723 f+2 : 0.000534 f-2 : 0.004172 f+3 : 0.008130 f-3 : 0.004677 7 O s : 3.632665 s : 3.632665 pz : 1.508988 p : 4.648271 px : 1.585798 py : 1.553485 dz2 : 0.017601 d : 0.037244 dxz : 0.009194 dyz : 0.009249 dx2y2 : 0.000794 dxy : 0.000408 f0 : 0.001196 f : 0.002691 f+1 : 0.000693 f-1 : 0.000694 f+2 : 0.000046 f-2 : 0.000053 f+3 : 0.000005 f-3 : 0.000005 8 C s : 2.744318 s : 2.744318 pz : 0.921113 p : 2.847754 px : 0.971232 py : 0.955410 dz2 : 0.009311 d : 0.149692 dxz : 0.017006 dyz : 0.022965 dx2y2 : 0.053996 dxy : 0.046414 9 C s : 2.744456 s : 2.744456 pz : 0.921320 p : 2.848970 px : 0.970898 py : 0.956752 dz2 : 0.009335 d : 0.150010 dxz : 0.017173 dyz : 0.022899 dx2y2 : 0.053991 dxy : 0.046612 10 C s : 2.829169 s : 2.829169 pz : 1.012934 p : 3.054750 px : 1.021301 py : 1.020516 dz2 : 0.008169 d : 0.106858 dxz : 0.012613 dyz : 0.012317 dx2y2 : 0.033880 dxy : 0.039879 11 C s : 2.745175 s : 2.745175 pz : 0.920186 p : 2.848164 px : 0.956953 py : 0.971025 dz2 : 0.009258 d : 0.149519 dxz : 0.022904 dyz : 0.017151 dx2y2 : 0.053693 dxy : 0.046515 12 C s : 2.745152 s : 2.745152 pz : 0.920108 p : 2.848093 px : 0.956128 py : 0.971858 dz2 : 0.009246 d : 0.149517 dxz : 0.022984 dyz : 0.017063 dx2y2 : 0.053747 dxy : 0.046477 13 C s : 2.829157 s : 2.829157 pz : 1.012935 p : 3.054818 px : 1.020733 py : 1.021150 dz2 : 0.008164 d : 0.106861 dxz : 0.012550 dyz : 0.012375 dx2y2 : 0.033913 dxy : 0.039859 14 C s : 2.744278 s : 2.744278 pz : 0.921188 p : 2.847861 px : 0.970353 py : 0.956320 dz2 : 0.009295 d : 0.149699 dxz : 0.017086 dyz : 0.022878 dx2y2 : 0.053964 dxy : 0.046477 15 C s : 2.744421 s : 2.744421 pz : 0.921096 p : 2.848674 px : 0.971749 py : 0.955830 dz2 : 0.009322 d : 0.149981 dxz : 0.017076 dyz : 0.022971 dx2y2 : 0.054060 dxy : 0.046551 16 C s : 2.829226 s : 2.829226 pz : 1.012638 p : 3.054950 px : 1.021182 py : 1.021130 dz2 : 0.008207 d : 0.107064 dxz : 0.012671 dyz : 0.012613 dx2y2 : 0.033935 dxy : 0.039639 17 C s : 2.745475 s : 2.745475 pz : 0.921511 p : 2.849345 px : 0.956634 py : 0.971200 dz2 : 0.009300 d : 0.149612 dxz : 0.022928 dyz : 0.017221 dx2y2 : 0.053575 dxy : 0.046587 18 C s : 2.745490 s : 2.745490 pz : 0.921681 p : 2.849565 px : 0.955757 py : 0.972128 dz2 : 0.009328 d : 0.149609 dxz : 0.023004 dyz : 0.017163 dx2y2 : 0.053588 dxy : 0.046526 19 C s : 2.829190 s : 2.829190 pz : 1.012631 p : 3.055080 px : 1.020641 py : 1.021808 dz2 : 0.008213 d : 0.107082 dxz : 0.012595 dyz : 0.012729 dx2y2 : 0.033944 dxy : 0.039601 20 C s : 2.898508 s : 2.898508 pz : 1.002524 p : 3.119267 px : 1.030259 py : 1.086483 dz2 : 0.007242 d : 0.089597 dxz : 0.006545 dyz : 0.011618 dx2y2 : 0.031035 dxy : 0.033157 21 C s : 2.898667 s : 2.898667 pz : 1.003100 p : 3.119728 px : 1.029585 py : 1.087043 dz2 : 0.007256 d : 0.089577 dxz : 0.006578 dyz : 0.011550 dx2y2 : 0.031132 dxy : 0.033061 22 C s : 2.899049 s : 2.899049 pz : 1.001716 p : 3.118074 px : 1.085936 py : 1.030422 dz2 : 0.007240 d : 0.089453 dxz : 0.011571 dyz : 0.006494 dx2y2 : 0.030982 dxy : 0.033167 23 C s : 2.899090 s : 2.899090 pz : 1.001641 p : 3.118036 px : 1.086163 py : 1.030233 dz2 : 0.007243 d : 0.089449 dxz : 0.011510 dyz : 0.006552 dx2y2 : 0.031111 dxy : 0.033034 24 C s : 2.898758 s : 2.898758 pz : 1.003088 p : 3.119891 px : 1.029883 py : 1.086920 dz2 : 0.007253 d : 0.089564 dxz : 0.006505 dyz : 0.011604 dx2y2 : 0.031002 dxy : 0.033200 25 C s : 2.898523 s : 2.898523 pz : 1.002519 p : 3.119246 px : 1.030009 py : 1.086718 dz2 : 0.007244 d : 0.089594 dxz : 0.006596 dyz : 0.011545 dx2y2 : 0.031181 dxy : 0.033029 26 C s : 2.898672 s : 2.898672 pz : 1.001720 p : 3.118461 px : 1.085893 py : 1.030848 dz2 : 0.007242 d : 0.089575 dxz : 0.011602 dyz : 0.006546 dx2y2 : 0.031014 dxy : 0.033171 27 C s : 2.898668 s : 2.898668 pz : 1.001487 p : 3.118217 px : 1.086065 py : 1.030665 dz2 : 0.007235 d : 0.089574 dxz : 0.011554 dyz : 0.006601 dx2y2 : 0.031147 dxy : 0.033037 28 H s : 0.852057 s : 0.852057 29 H s : 0.852598 s : 0.852598 30 H s : 0.851625 s : 0.851625 31 H s : 0.851612 s : 0.851612 32 H s : 0.852290 s : 0.852290 33 H s : 0.852028 s : 0.852028 34 H s : 0.851669 s : 0.851669 35 H s : 0.851620 s : 0.851620 36 C s : 2.845485 s : 2.845485 pz : 1.064645 p : 3.104776 px : 1.020441 py : 1.019690 dz2 : 0.025510 d : 0.109996 dxz : 0.029717 dyz : 0.029036 dx2y2 : 0.012305 dxy : 0.013428 37 C s : 2.835973 s : 2.835973 pz : 0.845098 p : 2.898173 px : 1.026343 py : 1.026731 dz2 : 0.065787 d : 0.200965 dxz : 0.048907 dyz : 0.048036 dx2y2 : 0.018442 dxy : 0.019793 38 C s : 2.840314 s : 2.840314 pz : 0.889624 p : 2.914368 px : 1.012425 py : 1.012319 dz2 : 0.057552 d : 0.193086 dxz : 0.045603 dyz : 0.044701 dx2y2 : 0.021714 dxy : 0.023516 39 C s : 2.845871 s : 2.845871 pz : 1.071844 p : 3.062500 px : 0.992545 py : 0.998110 dz2 : 0.029360 d : 0.118009 dxz : 0.027300 dyz : 0.026856 dx2y2 : 0.013225 dxy : 0.021269 40 C s : 2.838614 s : 2.838614 pz : 0.830848 p : 2.910803 px : 1.039303 py : 1.040652 dz2 : 0.064250 d : 0.196807 dxz : 0.049309 dyz : 0.048392 dx2y2 : 0.017534 dxy : 0.017322 41 C s : 2.836857 s : 2.836857 pz : 0.910955 p : 2.895977 px : 0.993421 py : 0.991601 dz2 : 0.059623 d : 0.199436 dxz : 0.046552 dyz : 0.046046 dx2y2 : 0.022084 dxy : 0.025130 42 C s : 2.845524 s : 2.845524 pz : 1.064666 p : 3.104692 px : 1.020188 py : 1.019838 dz2 : 0.025492 d : 0.109989 dxz : 0.029527 dyz : 0.029250 dx2y2 : 0.012303 dxy : 0.013417 43 C s : 2.836010 s : 2.836010 pz : 0.845337 p : 2.898181 px : 1.026337 py : 1.026506 dz2 : 0.065775 d : 0.200942 dxz : 0.048691 dyz : 0.048212 dx2y2 : 0.018448 dxy : 0.019816 44 C s : 2.836864 s : 2.836864 pz : 0.910567 p : 2.896034 px : 0.993671 py : 0.991797 dz2 : 0.059644 d : 0.199413 dxz : 0.046415 dyz : 0.046189 dx2y2 : 0.022061 dxy : 0.025104 45 C s : 2.838599 s : 2.838599 pz : 0.831074 p : 2.910845 px : 1.039348 py : 1.040424 dz2 : 0.064247 d : 0.196802 dxz : 0.049142 dyz : 0.048520 dx2y2 : 0.017547 dxy : 0.017345 46 C s : 2.845853 s : 2.845853 pz : 1.071937 p : 3.062504 px : 0.993277 py : 0.997290 dz2 : 0.029352 d : 0.118013 dxz : 0.027243 dyz : 0.026933 dx2y2 : 0.013216 dxy : 0.021270 47 C s : 2.840326 s : 2.840326 pz : 0.889259 p : 2.914246 px : 1.012567 py : 1.012419 dz2 : 0.057572 d : 0.193097 dxz : 0.045477 dyz : 0.044859 dx2y2 : 0.021697 dxy : 0.023492 48 C s : 2.845226 s : 2.845226 pz : 1.063070 p : 3.104387 px : 1.023083 py : 1.018234 dz2 : 0.024358 d : 0.110053 dxz : 0.030971 dyz : 0.028121 dx2y2 : 0.012970 dxy : 0.013633 49 C s : 2.837063 s : 2.837063 pz : 0.897409 p : 2.896769 px : 0.979159 py : 1.020201 dz2 : 0.060241 d : 0.199793 dxz : 0.051595 dyz : 0.040880 dx2y2 : 0.022229 dxy : 0.024847 50 C s : 2.838523 s : 2.838523 pz : 0.844021 p : 2.910973 px : 1.047200 py : 1.019752 dz2 : 0.063044 d : 0.196739 dxz : 0.050077 dyz : 0.045440 dx2y2 : 0.018695 dxy : 0.019483 51 C s : 2.845529 s : 2.845529 pz : 1.074554 p : 3.063450 px : 0.974298 py : 1.014597 dz2 : 0.028789 d : 0.118263 dxz : 0.028960 dyz : 0.025062 dx2y2 : 0.014021 dxy : 0.021431 52 C s : 2.839765 s : 2.839765 pz : 0.877733 p : 2.914616 px : 0.996898 py : 1.039984 dz2 : 0.058210 d : 0.193565 dxz : 0.050027 dyz : 0.040847 dx2y2 : 0.021755 dxy : 0.022727 53 C s : 2.835788 s : 2.835788 pz : 0.859976 p : 2.898368 px : 1.037283 py : 1.001108 dz2 : 0.064018 d : 0.201043 dxz : 0.048387 dyz : 0.046462 dx2y2 : 0.020198 dxy : 0.021978 54 C s : 2.845316 s : 2.845316 pz : 1.063064 p : 3.104350 px : 1.022806 py : 1.018481 dz2 : 0.024374 d : 0.110043 dxz : 0.030698 dyz : 0.028386 dx2y2 : 0.012970 dxy : 0.013614 55 C s : 2.837071 s : 2.837071 pz : 0.897745 p : 2.896562 px : 0.979061 py : 1.019756 dz2 : 0.060238 d : 0.199831 dxz : 0.051385 dyz : 0.041097 dx2y2 : 0.022209 dxy : 0.024901 56 C s : 2.838542 s : 2.838542 pz : 0.843932 p : 2.910879 px : 1.047277 py : 1.019670 dz2 : 0.063023 d : 0.196752 dxz : 0.049820 dyz : 0.045750 dx2y2 : 0.018705 dxy : 0.019455 57 C s : 2.845600 s : 2.845600 pz : 1.074503 p : 3.063890 px : 0.976156 py : 1.013231 dz2 : 0.028803 d : 0.118276 dxz : 0.028785 dyz : 0.025246 dx2y2 : 0.013984 dxy : 0.021457 58 C s : 2.839831 s : 2.839831 pz : 0.878068 p : 2.915168 px : 0.997166 py : 1.039934 dz2 : 0.058183 d : 0.193577 dxz : 0.049839 dyz : 0.041021 dx2y2 : 0.021764 dxy : 0.022771 59 C s : 2.835772 s : 2.835772 pz : 0.859866 p : 2.898306 px : 1.037155 py : 1.001285 dz2 : 0.064074 d : 0.201101 dxz : 0.048210 dyz : 0.046711 dx2y2 : 0.020161 dxy : 0.021945 60 F s : 3.708478 s : 3.708478 pz : 1.579948 p : 5.289814 px : 1.875670 py : 1.834196 dz2 : 0.005669 d : 0.014589 dxz : 0.003202 dyz : 0.004425 dx2y2 : 0.000655 dxy : 0.000639 61 N s : 3.085615 s : 3.085615 pz : 1.270947 p : 3.730651 px : 1.223498 py : 1.236206 dz2 : 0.016658 d : 0.078755 dxz : 0.012098 dyz : 0.015207 dx2y2 : 0.014477 dxy : 0.020315 62 F s : 3.710453 s : 3.710453 pz : 1.620080 p : 5.282411 px : 1.799733 py : 1.862598 dz2 : 0.004474 d : 0.014506 dxz : 0.004837 dyz : 0.003053 dx2y2 : 0.001151 dxy : 0.000991 63 F s : 3.708775 s : 3.708775 pz : 1.635315 p : 5.289941 px : 1.791642 py : 1.862984 dz2 : 0.004139 d : 0.014570 dxz : 0.005076 dyz : 0.002992 dx2y2 : 0.001183 dxy : 0.001180 64 F s : 3.708806 s : 3.708806 pz : 1.555519 p : 5.277023 px : 1.876327 py : 1.845177 dz2 : 0.006255 d : 0.014738 dxz : 0.003226 dyz : 0.004258 dx2y2 : 0.000512 dxy : 0.000487 65 F s : 3.708806 s : 3.708806 pz : 1.634951 p : 5.290054 px : 1.791437 py : 1.863666 dz2 : 0.004148 d : 0.014567 dxz : 0.005092 dyz : 0.002972 dx2y2 : 0.001182 dxy : 0.001173 66 F s : 3.708850 s : 3.708850 pz : 1.555619 p : 5.277173 px : 1.875963 py : 1.845591 dz2 : 0.006250 d : 0.014733 dxz : 0.003240 dyz : 0.004243 dx2y2 : 0.000512 dxy : 0.000488 67 N s : 3.085599 s : 3.085599 pz : 1.270902 p : 3.730662 px : 1.223063 py : 1.236697 dz2 : 0.016639 d : 0.078752 dxz : 0.012127 dyz : 0.015194 dx2y2 : 0.014495 dxy : 0.020297 68 F s : 3.710438 s : 3.710438 pz : 1.619676 p : 5.282516 px : 1.799724 py : 1.863116 dz2 : 0.004484 d : 0.014501 dxz : 0.004847 dyz : 0.003039 dx2y2 : 0.001147 dxy : 0.000985 69 F s : 3.708519 s : 3.708519 pz : 1.580462 p : 5.290048 px : 1.875491 py : 1.834095 dz2 : 0.005654 d : 0.014583 dxz : 0.003211 dyz : 0.004417 dx2y2 : 0.000658 dxy : 0.000643 70 F s : 3.709392 s : 3.709392 pz : 1.652461 p : 5.289485 px : 1.819380 py : 1.817644 dz2 : 0.003718 d : 0.014531 dxz : 0.004037 dyz : 0.004072 dx2y2 : 0.001239 dxy : 0.001465 71 F s : 3.708627 s : 3.708627 pz : 1.537515 p : 5.276766 px : 1.868560 py : 1.870690 dz2 : 0.006870 d : 0.014748 dxz : 0.003645 dyz : 0.003565 dx2y2 : 0.000335 dxy : 0.000334 72 N s : 3.085984 s : 3.085984 pz : 1.270412 p : 3.730465 px : 1.229469 py : 1.230583 dz2 : 0.017092 d : 0.078554 dxz : 0.013271 dyz : 0.013294 dx2y2 : 0.014947 dxy : 0.019950 73 F s : 3.710866 s : 3.710866 pz : 1.638462 p : 5.282150 px : 1.821571 py : 1.822117 dz2 : 0.004044 d : 0.014476 dxz : 0.003981 dyz : 0.003957 dx2y2 : 0.001252 dxy : 0.001241 74 F s : 3.708687 s : 3.708687 pz : 1.558931 p : 5.289957 px : 1.864803 py : 1.866223 dz2 : 0.006347 d : 0.014571 dxz : 0.003698 dyz : 0.003640 dx2y2 : 0.000436 dxy : 0.000450 75 F s : 3.709361 s : 3.709361 pz : 1.652905 p : 5.289469 px : 1.818966 py : 1.817598 dz2 : 0.003708 d : 0.014532 dxz : 0.004046 dyz : 0.004064 dx2y2 : 0.001243 dxy : 0.001471 76 N s : 3.085986 s : 3.085986 pz : 1.270387 p : 3.730472 px : 1.229296 py : 1.230789 dz2 : 0.017097 d : 0.078552 dxz : 0.013277 dyz : 0.013284 dx2y2 : 0.014955 dxy : 0.019939 77 F s : 3.708617 s : 3.708617 pz : 1.537199 p : 5.276776 px : 1.868355 py : 1.871222 dz2 : 0.006882 d : 0.014749 dxz : 0.003657 dyz : 0.003548 dx2y2 : 0.000332 dxy : 0.000331 78 F s : 3.708667 s : 3.708667 pz : 1.558558 p : 5.289903 px : 1.864505 py : 1.866840 dz2 : 0.006360 d : 0.014574 dxz : 0.003714 dyz : 0.003619 dx2y2 : 0.000433 dxy : 0.000447 79 F s : 3.710880 s : 3.710880 pz : 1.638860 p : 5.282151 px : 1.821077 py : 1.822214 dz2 : 0.004034 d : 0.014475 dxz : 0.003990 dyz : 0.003948 dx2y2 : 0.001256 dxy : 0.001246 80 C s : 2.977321 s : 2.977321 pz : 0.886638 p : 3.174689 px : 1.152409 py : 1.135642 dz2 : 0.024065 d : 0.086668 dxz : 0.014068 dyz : 0.022545 dx2y2 : 0.006107 dxy : 0.019884 81 C s : 2.977908 s : 2.977908 pz : 1.137603 p : 3.168573 px : 0.928684 py : 1.102286 dz2 : 0.019410 d : 0.085265 dxz : 0.011566 dyz : 0.015995 dx2y2 : 0.012418 dxy : 0.025875 82 C s : 2.977801 s : 2.977801 pz : 1.079621 p : 3.168779 px : 1.156916 py : 0.932242 dz2 : 0.019244 d : 0.085513 dxz : 0.008971 dyz : 0.022314 dx2y2 : 0.013015 dxy : 0.021969 83 H s : 0.843277 s : 0.843277 84 H s : 0.839462 s : 0.839462 85 H s : 0.844301 s : 0.844301 86 H s : 0.838244 s : 0.838244 87 H s : 0.847511 s : 0.847511 88 H s : 0.839119 s : 0.839119 89 C s : 2.977388 s : 2.977388 pz : 0.869812 p : 3.174987 px : 1.151654 py : 1.153521 dz2 : 0.026792 d : 0.086691 dxz : 0.017062 dyz : 0.016882 dx2y2 : 0.006431 dxy : 0.019525 90 C s : 2.977956 s : 2.977956 pz : 1.117352 p : 3.169294 px : 0.915981 py : 1.135960 dz2 : 0.020523 d : 0.085225 dxz : 0.015876 dyz : 0.011422 dx2y2 : 0.014294 dxy : 0.023111 91 C s : 2.978076 s : 2.978076 pz : 1.118890 p : 3.169342 px : 1.140787 py : 0.909665 dz2 : 0.020448 d : 0.085152 dxz : 0.011310 dyz : 0.015973 dx2y2 : 0.014595 dxy : 0.022826 92 H s : 0.838102 s : 0.838102 93 H s : 0.847109 s : 0.847109 94 H s : 0.838593 s : 0.838593 95 H s : 0.837959 s : 0.837959 96 H s : 0.838570 s : 0.838570 97 H s : 0.847207 s : 0.847207 98 H s : 0.843921 s : 0.843921 99 H s : 0.839465 s : 0.839465 100 H s : 0.843791 s : 0.843791 101 C s : 2.977468 s : 2.977468 pz : 0.869973 p : 3.175001 px : 1.151964 py : 1.153064 dz2 : 0.026761 d : 0.086695 dxz : 0.017019 dyz : 0.016952 dx2y2 : 0.006428 dxy : 0.019536 102 C s : 2.977997 s : 2.977997 pz : 1.118563 p : 3.169448 px : 1.140178 py : 0.910707 dz2 : 0.020413 d : 0.085194 dxz : 0.011369 dyz : 0.016007 dx2y2 : 0.014505 dxy : 0.022900 103 C s : 2.978038 s : 2.978038 pz : 1.117602 p : 3.169171 px : 0.915227 py : 1.136341 dz2 : 0.020560 d : 0.085185 dxz : 0.015850 dyz : 0.011360 dx2y2 : 0.014363 dxy : 0.023051 104 H s : 0.838031 s : 0.838031 105 H s : 0.838628 s : 0.838628 106 H s : 0.847082 s : 0.847082 107 H s : 0.837925 s : 0.837925 108 H s : 0.847195 s : 0.847195 109 H s : 0.838697 s : 0.838697 110 H s : 0.843817 s : 0.843817 111 H s : 0.839370 s : 0.839370 112 H s : 0.843958 s : 0.843958 113 H s : 0.838012 s : 0.838012 114 H s : 0.838532 s : 0.838532 115 H s : 0.847113 s : 0.847113 116 C s : 2.977300 s : 2.977300 pz : 0.886292 p : 3.174609 px : 1.153267 py : 1.135050 dz2 : 0.024150 d : 0.086682 dxz : 0.013936 dyz : 0.022589 dx2y2 : 0.006066 dxy : 0.019941 117 C s : 2.977805 s : 2.977805 pz : 1.078987 p : 3.168805 px : 1.156646 py : 0.933171 dz2 : 0.019278 d : 0.085489 dxz : 0.008933 dyz : 0.022338 dx2y2 : 0.012941 dxy : 0.022000 118 C s : 2.977981 s : 2.977981 pz : 1.138068 p : 3.168768 px : 0.926959 py : 1.103741 dz2 : 0.019407 d : 0.085253 dxz : 0.011532 dyz : 0.015980 dx2y2 : 0.012478 dxy : 0.025856 119 H s : 0.844250 s : 0.844250 120 H s : 0.839504 s : 0.839504 121 H s : 0.843330 s : 0.843330 122 H s : 0.837969 s : 0.837969 123 H s : 0.847171 s : 0.847171 124 H s : 0.838374 s : 0.838374 125 H s : 0.838306 s : 0.838306 126 H s : 0.838860 s : 0.838860 127 H s : 0.847467 s : 0.847467 SPIN 0 Mns : 0.006818 s : 0.006818 pz : 0.001433 p : 0.013559 px : 0.005041 py : 0.007084 dz2 : 0.103039 d : 2.552155 dxz : 0.696873 dyz : 0.686199 dx2y2 : 0.110629 dxy : 0.955415 f0 : -0.000199 f : 0.002480 f+1 : 0.001027 f-1 : 0.001766 f+2 : 0.000027 f-2 : 0.000002 f+3 : -0.000091 f-3 : -0.000054 g0 : -0.000035 g : 0.000027 g+1 : 0.000049 g-1 : 0.000045 g+2 : -0.000016 g-2 : 0.000000 g+3 : 0.000001 g-3 : 0.000001 g+4 : -0.000019 g-4 : 0.000000 1 O s : 0.001000 s : 0.001000 pz : -0.028198 p : 0.017747 px : 0.041003 py : 0.004942 dz2 : 0.000327 d : 0.003953 dxz : 0.001509 dyz : 0.001976 dx2y2 : 0.000069 dxy : 0.000072 f0 : 0.000022 f : 0.000215 f+1 : 0.000079 f-1 : 0.000100 f+2 : 0.000006 f-2 : 0.000009 f+3 : -0.000000 f-3 : -0.000001 2 H s : 0.001976 s : 0.001976 pz : -0.001003 p : 0.000377 px : 0.001340 py : 0.000040 3 N s : -0.006111 s : -0.006111 pz : 0.001119 p : -0.023455 px : -0.024784 py : 0.000210 dz2 : -0.000259 d : 0.006747 dxz : 0.000704 dyz : -0.000184 dx2y2 : 0.000897 dxy : 0.005589 f0 : 0.000041 f : 0.000249 f+1 : 0.000019 f-1 : 0.000003 f+2 : 0.000088 f-2 : -0.000000 f+3 : -0.000056 f-3 : 0.000154 4 N s : -0.005028 s : -0.005028 pz : 0.001462 p : -0.020868 px : 0.000281 py : -0.022611 dz2 : -0.000237 d : 0.006811 dxz : -0.000207 dyz : 0.000782 dx2y2 : 0.000938 dxy : 0.005535 f0 : 0.000037 f : 0.000249 f+1 : 0.000002 f-1 : 0.000017 f+2 : 0.000085 f-2 : 0.000002 f+3 : 0.000152 f-3 : -0.000046 5 N s : -0.006121 s : -0.006121 pz : 0.001128 p : -0.023564 px : -0.024902 py : 0.000210 dz2 : -0.000265 d : 0.006782 dxz : 0.000713 dyz : -0.000183 dx2y2 : 0.000907 dxy : 0.005610 f0 : 0.000042 f : 0.000250 f+1 : 0.000018 f-1 : 0.000003 f+2 : 0.000088 f-2 : 0.000000 f+3 : -0.000055 f-3 : 0.000154 6 N s : -0.005222 s : -0.005222 pz : 0.000537 p : -0.022890 px : 0.000227 py : -0.023654 dz2 : -0.000253 d : 0.007313 dxz : -0.000201 dyz : 0.001123 dx2y2 : 0.000935 dxy : 0.005709 f0 : 0.000035 f : 0.000263 f+1 : 0.000003 f-1 : 0.000019 f+2 : 0.000097 f-2 : 0.000002 f+3 : 0.000158 f-3 : -0.000051 7 O s : 0.007897 s : 0.007897 pz : -0.055001 p : 0.511334 px : 0.266766 py : 0.299568 dz2 : 0.000526 d : 0.008850 dxz : 0.004070 dyz : 0.003885 dx2y2 : 0.000020 dxy : 0.000349 f0 : 0.000008 f : 0.000695 f+1 : 0.000321 f-1 : 0.000309 f+2 : 0.000005 f-2 : 0.000052 f+3 : 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: 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 81 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 82 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 83 H s : 0.000000 s : 0.000000 84 H s : -0.000000 s : -0.000000 85 H s : 0.000000 s : 0.000000 86 H s : 0.000000 s : 0.000000 87 H s : 0.000000 s : 0.000000 88 H s : 0.000000 s : 0.000000 89 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 90 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 91 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 92 H s : 0.000000 s : 0.000000 93 H s : 0.000000 s : 0.000000 94 H s : 0.000000 s : 0.000000 95 H s : 0.000000 s : 0.000000 96 H s : 0.000000 s : 0.000000 97 H s : 0.000000 s : 0.000000 98 H s : 0.000000 s : 0.000000 99 H s : -0.000000 s : -0.000000 100 H s : 0.000000 s : 0.000000 101 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 102 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 103 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 104 H s : 0.000000 s : 0.000000 105 H s : 0.000000 s : 0.000000 106 H s : 0.000000 s : 0.000000 107 H s : 0.000000 s : 0.000000 108 H s : 0.000000 s : 0.000000 109 H s : 0.000000 s : 0.000000 110 H s : 0.000000 s : 0.000000 111 H s : -0.000000 s : -0.000000 112 H s : 0.000000 s : 0.000000 113 H s : 0.000000 s : 0.000000 114 H s : 0.000000 s : 0.000000 115 H s : 0.000000 s : 0.000000 116 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 117 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 118 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 119 H s : 0.000000 s : 0.000000 120 H s : -0.000000 s : -0.000000 121 H s : 0.000000 s : 0.000000 122 H s : 0.000000 s : 0.000000 123 H s : 0.000000 s : 0.000000 124 H s : 0.000000 s : 0.000000 125 H s : 0.000000 s : 0.000000 126 H s : 0.000000 s : 0.000000 127 H s : 0.000000 s : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Mn 25.1463 25.0000 -0.1463 7.6809 5.6282 2.0527 1 O 8.7068 8.0000 -0.7068 1.8174 1.8136 0.0038 2 H 0.7092 1.0000 0.2908 0.9323 0.9323 0.0000 3 N 7.2860 7.0000 -0.2860 3.0288 3.0267 0.0020 4 N 7.3501 7.0000 -0.3501 3.0553 3.0535 0.0018 5 N 7.2837 7.0000 -0.2837 3.0330 3.0309 0.0021 6 N 7.3069 7.0000 -0.3069 3.0954 3.0935 0.0020 7 O 8.5571 8.0000 -0.5571 2.1589 1.9668 0.1921 8 C 5.7408 6.0000 0.2592 3.9151 3.9151 0.0000 9 C 5.7408 6.0000 0.2592 3.9100 3.9099 0.0000 10 C 5.9665 6.0000 0.0335 3.6123 3.6123 0.0000 11 C 5.7495 6.0000 0.2505 3.9238 3.9238 0.0000 12 C 5.7486 6.0000 0.2514 3.9214 3.9214 0.0000 13 C 5.9667 6.0000 0.0333 3.6130 3.6130 0.0000 14 C 5.7412 6.0000 0.2588 3.9141 3.9141 0.0000 15 C 5.7415 6.0000 0.2585 3.9104 3.9104 0.0000 16 C 5.9692 6.0000 0.0308 3.6186 3.6186 0.0000 17 C 5.7403 6.0000 0.2597 3.9151 3.9151 0.0000 18 C 5.7382 6.0000 0.2618 3.9108 3.9108 0.0000 19 C 5.9698 6.0000 0.0302 3.6193 3.6193 0.0000 20 C 6.1090 6.0000 -0.1090 3.6635 3.6635 0.0000 21 C 6.1108 6.0000 -0.1108 3.6621 3.6621 0.0000 22 C 6.1128 6.0000 -0.1128 3.6688 3.6688 0.0000 23 C 6.1133 6.0000 -0.1133 3.6690 3.6690 0.0000 24 C 6.1120 6.0000 -0.1120 3.6622 3.6622 0.0000 25 C 6.1087 6.0000 -0.1087 3.6637 3.6637 0.0000 26 C 6.1111 6.0000 -0.1111 3.6625 3.6625 0.0000 27 C 6.1107 6.0000 -0.1107 3.6624 3.6624 0.0000 28 H 0.8996 1.0000 0.1004 0.9622 0.9622 -0.0000 29 H 0.8998 1.0000 0.1002 0.9617 0.9617 0.0000 30 H 0.8984 1.0000 0.1016 0.9626 0.9626 0.0000 31 H 0.8982 1.0000 0.1018 0.9626 0.9626 0.0000 32 H 0.8989 1.0000 0.1011 0.9615 0.9615 0.0000 33 H 0.8994 1.0000 0.1006 0.9621 0.9621 -0.0000 34 H 0.8987 1.0000 0.1013 0.9622 0.9622 0.0000 35 H 0.8986 1.0000 0.1014 0.9621 0.9621 0.0000 36 C 6.3922 6.0000 -0.3922 3.8576 3.8576 0.0000 37 C 5.7084 6.0000 0.2916 3.8877 3.8877 0.0000 38 C 5.7592 6.0000 0.2408 3.8403 3.8403 0.0000 39 C 6.0233 6.0000 -0.0233 3.6839 3.6839 0.0000 40 C 5.7536 6.0000 0.2464 3.8915 3.8915 0.0000 41 C 5.7071 6.0000 0.2929 3.8970 3.8970 0.0000 42 C 6.3920 6.0000 -0.3920 3.8578 3.8578 0.0000 43 C 5.7089 6.0000 0.2911 3.8877 3.8877 0.0000 44 C 5.7071 6.0000 0.2929 3.8965 3.8965 0.0000 45 C 5.7537 6.0000 0.2463 3.8919 3.8919 0.0000 46 C 6.0235 6.0000 -0.0235 3.6840 3.6840 0.0000 47 C 5.7588 6.0000 0.2412 3.8401 3.8401 0.0000 48 C 6.3725 6.0000 -0.3725 3.8553 3.8553 0.0000 49 C 5.7148 6.0000 0.2852 3.9014 3.9014 0.0000 50 C 5.7544 6.0000 0.2456 3.8908 3.8908 0.0000 51 C 6.0256 6.0000 -0.0256 3.6830 3.6830 0.0000 52 C 5.7567 6.0000 0.2433 3.8432 3.8432 0.0000 53 C 5.7198 6.0000 0.2802 3.8927 3.8927 0.0000 54 C 6.3760 6.0000 -0.3760 3.8561 3.8561 0.0000 55 C 5.7133 6.0000 0.2867 3.9012 3.9012 0.0000 56 C 5.7541 6.0000 0.2459 3.8903 3.8903 0.0000 57 C 6.0268 6.0000 -0.0268 3.6829 3.6829 0.0000 58 C 5.7581 6.0000 0.2419 3.8429 3.8429 0.0000 59 C 5.7178 6.0000 0.2822 3.8912 3.8912 0.0000 60 F 9.1456 9.0000 -0.1456 1.2571 1.2571 0.0000 61 N 7.3726 7.0000 -0.3726 3.6203 3.6203 0.0000 62 F 9.1480 9.0000 -0.1480 1.2494 1.2494 0.0000 63 F 9.1466 9.0000 -0.1466 1.2538 1.2538 0.0000 64 F 9.1461 9.0000 -0.1461 1.2490 1.2490 0.0000 65 F 9.1468 9.0000 -0.1468 1.2533 1.2533 0.0000 66 F 9.1463 9.0000 -0.1463 1.2487 1.2487 0.0000 67 N 7.3730 7.0000 -0.3730 3.6208 3.6208 0.0000 68 F 9.1481 9.0000 -0.1481 1.2493 1.2493 0.0000 69 F 9.1460 9.0000 -0.1460 1.2567 1.2567 0.0000 70 F 9.1470 9.0000 -0.1470 1.2530 1.2530 0.0000 71 F 9.1455 9.0000 -0.1455 1.2497 1.2497 0.0000 72 N 7.3730 7.0000 -0.3730 3.6234 3.6234 0.0000 73 F 9.1485 9.0000 -0.1485 1.2481 1.2481 0.0000 74 F 9.1448 9.0000 -0.1448 1.2587 1.2587 0.0000 75 F 9.1469 9.0000 -0.1469 1.2531 1.2531 0.0000 76 N 7.3731 7.0000 -0.3731 3.6234 3.6234 0.0000 77 F 9.1455 9.0000 -0.1455 1.2497 1.2497 0.0000 78 F 9.1448 9.0000 -0.1448 1.2587 1.2587 0.0000 79 F 9.1485 9.0000 -0.1485 1.2480 1.2480 0.0000 80 C 6.2193 6.0000 -0.2193 3.7479 3.7479 -0.0000 81 C 6.2247 6.0000 -0.2247 3.6967 3.6967 -0.0000 82 C 6.2278 6.0000 -0.2278 3.6945 3.6945 0.0000 83 H 0.8041 1.0000 0.1959 0.9524 0.9524 0.0000 84 H 0.8032 1.0000 0.1968 0.9491 0.9491 0.0000 85 H 0.8032 1.0000 0.1968 0.9532 0.9532 -0.0000 86 H 0.8032 1.0000 0.1968 0.9491 0.9491 -0.0000 87 H 0.7965 1.0000 0.2035 0.9611 0.9611 0.0000 88 H 0.8045 1.0000 0.1955 0.9531 0.9531 0.0000 89 C 6.2203 6.0000 -0.2203 3.7475 3.7475 -0.0000 90 C 6.2275 6.0000 -0.2275 3.6975 3.6975 0.0000 91 C 6.2281 6.0000 -0.2281 3.6972 3.6972 0.0000 92 H 0.8040 1.0000 0.1960 0.9495 0.9495 0.0000 93 H 0.7951 1.0000 0.2049 0.9599 0.9599 0.0000 94 H 0.8018 1.0000 0.1982 0.9513 0.9513 0.0000 95 H 0.8037 1.0000 0.1963 0.9493 0.9493 0.0000 96 H 0.8017 1.0000 0.1983 0.9513 0.9513 0.0000 97 H 0.7950 1.0000 0.2050 0.9598 0.9598 0.0000 98 H 0.8036 1.0000 0.1964 0.9528 0.9528 0.0000 99 H 0.8029 1.0000 0.1971 0.9492 0.9492 -0.0000 100 H 0.8034 1.0000 0.1966 0.9524 0.9524 0.0000 101 C 6.2207 6.0000 -0.2207 3.7475 3.7475 -0.0000 102 C 6.2281 6.0000 -0.2281 3.6974 3.6974 0.0000 103 C 6.2274 6.0000 -0.2274 3.6974 3.6974 0.0000 104 H 0.8038 1.0000 0.1962 0.9494 0.9494 -0.0000 105 H 0.8018 1.0000 0.1982 0.9514 0.9514 0.0000 106 H 0.7951 1.0000 0.2049 0.9599 0.9599 -0.0000 107 H 0.8036 1.0000 0.1964 0.9493 0.9493 0.0000 108 H 0.7950 1.0000 0.2050 0.9598 0.9598 0.0000 109 H 0.8020 1.0000 0.1980 0.9514 0.9514 0.0000 110 H 0.8034 1.0000 0.1966 0.9525 0.9525 0.0000 111 H 0.8025 1.0000 0.1975 0.9490 0.9490 -0.0000 112 H 0.8036 1.0000 0.1964 0.9527 0.9527 -0.0000 113 H 0.8028 1.0000 0.1972 0.9489 0.9489 0.0000 114 H 0.8012 1.0000 0.1988 0.9506 0.9506 0.0000 115 H 0.7959 1.0000 0.2041 0.9599 0.9599 -0.0000 116 C 6.2188 6.0000 -0.2188 3.7478 3.7478 -0.0000 117 C 6.2279 6.0000 -0.2279 3.6943 3.6943 0.0000 118 C 6.2257 6.0000 -0.2257 3.6966 3.6966 0.0000 119 H 0.8033 1.0000 0.1967 0.9532 0.9532 0.0000 120 H 0.8033 1.0000 0.1967 0.9491 0.9491 0.0000 121 H 0.8041 1.0000 0.1959 0.9524 0.9524 0.0000 122 H 0.8027 1.0000 0.1973 0.9489 0.9489 0.0000 123 H 0.7960 1.0000 0.2040 0.9600 0.9600 0.0000 124 H 0.8009 1.0000 0.1991 0.9505 0.9505 0.0000 125 H 0.8030 1.0000 0.1970 0.9490 0.9490 -0.0000 126 H 0.8040 1.0000 0.1960 0.9530 0.9530 0.0000 127 H 0.7963 1.0000 0.2037 0.9608 0.9608 0.0000 Mayer bond orders larger than 0.1 B( 0-Mn, 1-O ) : 1.0219 B( 0-Mn, 3-N ) : 0.5907 B( 0-Mn, 4-N ) : 0.6035 B( 0-Mn, 5-N ) : 0.5923 B( 0-Mn, 6-N ) : 0.6212 B( 0-Mn, 7-O ) : 2.0273 B( 1-O , 2-H ) : 0.9096 B( 1-O , 7-O ) : 0.1010 B( 3-N , 8-C ) : 1.2179 B( 3-N , 9-C ) : 1.2057 B( 4-N , 17-C ) : 1.2016 B( 4-N , 18-C ) : 1.1995 B( 5-N , 14-C ) : 1.2196 B( 5-N , 15-C ) : 1.2055 B( 6-N , 11-C ) : 1.2074 B( 6-N , 12-C ) : 1.2077 B( 8-C , 10-C ) : 1.2587 B( 8-C , 21-C ) : 1.1362 B( 9-C , 19-C ) : 1.2630 B( 9-C , 20-C ) : 1.1388 B( 10-C , 11-C ) : 1.2689 B( 10-C , 54-C ) : 0.9642 B( 11-C , 22-C ) : 1.1414 B( 12-C , 13-C ) : 1.2681 B( 12-C , 23-C ) : 1.1412 B( 13-C , 14-C ) : 1.2594 B( 13-C , 48-C ) : 0.9638 B( 14-C , 24-C ) : 1.1354 B( 15-C , 16-C ) : 1.2626 B( 15-C , 25-C ) : 1.1386 B( 16-C , 17-C ) : 1.2650 B( 16-C , 42-C ) : 0.9745 B( 17-C , 26-C ) : 1.1464 B( 18-C , 19-C ) : 1.2646 B( 18-C , 27-C ) : 1.1461 B( 19-C , 36-C ) : 0.9744 B( 20-C , 21-C ) : 1.4817 B( 20-C , 28-H ) : 0.9709 B( 21-C , 29-H ) : 0.9688 B( 22-C , 23-C ) : 1.4804 B( 22-C , 30-H ) : 0.9699 B( 23-C , 31-H ) : 0.9699 B( 24-C , 25-C ) : 1.4821 B( 24-C , 32-H ) : 0.9689 B( 25-C , 33-H ) : 0.9708 B( 26-C , 27-C ) : 1.4719 B( 26-C , 34-H ) : 0.9710 B( 27-C , 35-H ) : 0.9709 B( 36-C , 37-C ) : 1.3268 B( 36-C , 39-C ) : 0.1178 B( 36-C , 41-C ) : 1.3525 B( 37-C , 38-C ) : 1.2705 B( 37-C , 78-F ) : 1.1935 B( 38-C , 39-C ) : 1.3107 B( 38-C , 79-F ) : 1.1300 B( 39-C , 40-C ) : 1.3428 B( 39-C , 76-N ) : 0.8761 B( 40-C , 41-C ) : 1.2638 B( 40-C , 77-F ) : 1.1431 B( 41-C , 75-F ) : 1.1759 B( 42-C , 43-C ) : 1.3269 B( 42-C , 44-C ) : 1.3523 B( 42-C , 46-C ) : 0.1178 B( 43-C , 47-C ) : 1.2701 B( 43-C , 74-F ) : 1.1936 B( 44-C , 45-C ) : 1.2641 B( 44-C , 70-F ) : 1.1755 B( 45-C , 46-C ) : 1.3428 B( 45-C , 71-F ) : 1.1431 B( 46-C , 47-C ) : 1.3107 B( 46-C , 72-N ) : 0.8762 B( 47-C , 73-F ) : 1.1302 B( 48-C , 49-C ) : 1.3558 B( 48-C , 51-C ) : 0.1162 B( 48-C , 53-C ) : 1.3301 B( 49-C , 50-C ) : 1.2598 B( 49-C , 65-F ) : 1.1755 B( 50-C , 51-C ) : 1.3460 B( 50-C , 66-F ) : 1.1434 B( 51-C , 52-C ) : 1.3086 B( 51-C , 67-N ) : 0.8761 B( 52-C , 53-C ) : 1.2724 B( 52-C , 68-F ) : 1.1328 B( 53-C , 69-F ) : 1.1869 B( 54-C , 55-C ) : 1.3557 B( 54-C , 57-C ) : 0.1162 B( 54-C , 59-C ) : 1.3297 B( 55-C , 56-C ) : 1.2594 B( 55-C , 63-F ) : 1.1766 B( 56-C , 57-C ) : 1.3458 B( 56-C , 64-F ) : 1.1436 B( 57-C , 58-C ) : 1.3085 B( 57-C , 61-N ) : 0.8762 B( 58-C , 59-C ) : 1.2725 B( 58-C , 62-F ) : 1.1328 B( 59-C , 60-F ) : 1.1873 B( 61-N ,116-C ) : 0.9123 B( 61-N ,117-C ) : 0.8825 B( 61-N ,118-C ) : 0.8836 B( 67-N , 80-C ) : 0.9124 B( 67-N , 81-C ) : 0.8837 B( 67-N , 82-C ) : 0.8827 B( 72-N ,101-C ) : 0.9115 B( 72-N ,102-C ) : 0.8845 B( 72-N ,103-C ) : 0.8844 B( 76-N , 89-C ) : 0.9115 B( 76-N , 90-C ) : 0.8846 B( 76-N , 91-C ) : 0.8844 B( 80-C , 83-H ) : 0.9288 B( 80-C , 84-H ) : 0.9236 B( 80-C , 85-H ) : 0.9272 B( 81-C , 86-H ) : 0.9300 B( 81-C , 87-H ) : 0.9204 B( 81-C , 88-H ) : 0.9302 B( 82-C ,113-H ) : 0.9296 B( 82-C ,114-H ) : 0.9295 B( 82-C ,115-H ) : 0.9222 B( 89-C , 98-H ) : 0.9279 B( 89-C , 99-H ) : 0.9238 B( 89-C ,100-H ) : 0.9281 B( 90-C , 92-H ) : 0.9295 B( 90-C , 93-H ) : 0.9208 B( 90-C , 94-H ) : 0.9295 B( 91-C , 95-H ) : 0.9294 B( 91-C , 96-H ) : 0.9296 B( 91-C , 97-H ) : 0.9206 B(101-C ,110-H ) : 0.9281 B(101-C ,111-H ) : 0.9236 B(101-C ,112-H ) : 0.9278 B(102-C ,107-H ) : 0.9294 B(102-C ,108-H ) : 0.9206 B(102-C ,109-H ) : 0.9296 B(103-C ,104-H ) : 0.9295 B(103-C ,105-H ) : 0.9296 B(103-C ,106-H ) : 0.9209 B(116-C ,119-H ) : 0.9273 B(116-C ,120-H ) : 0.9236 B(116-C ,121-H ) : 0.9287 B(117-C ,122-H ) : 0.9296 B(117-C ,123-H ) : 0.9222 B(117-C ,124-H ) : 0.9295 B(118-C ,125-H ) : 0.9299 B(118-C ,126-H ) : 0.9301 B(118-C ,127-H ) : 0.9204 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 22 min 1 sec Total time .... 1321.508 sec Sum of individual times .... 1302.258 sec ( 98.5%) Fock matrix formation .... 1222.902 sec ( 92.5%) Split-RI-J .... 169.621 sec ( 13.9% of F) Chain of spheres X .... 875.731 sec ( 71.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 37.273 sec ( 3.0% of F) Basis function eval. .... 4.648 sec ( 12.5% of XC) Density eval. .... 10.167 sec ( 27.3% of XC) XC-Functional eval. .... 0.521 sec ( 1.4% of XC) XC-Potential eval. .... 10.311 sec ( 27.7% of XC) Diagonalization .... 47.517 sec ( 3.6%) Density matrix formation .... 3.192 sec ( 0.2%) Population analysis .... 2.509 sec ( 0.2%) Initial guess .... 2.524 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 .... 12.496 sec ( 0.9%) Grid generation .... 11.119 sec ( 0.8%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -5486.349576257521 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 017_Freq_OH.gbw Electron density file ... 017_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.004173, -0.003928 0.081055) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.01010 -2.97398 5.49947 Nuclear contribution : 0.01141 4.28629 -7.88451 ----------------------------------------- Total Dipole Moment : 0.02152 1.31231 -2.38504 ----------------------------------------- Magnitude (a.u.) : 2.72232 Magnitude (Debye) : 6.91960 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000636 0.000595 0.000335 Rotational constants in MHz : 19.059080 17.822736 10.053704 Dipole components along the rotational axes: x,y,z [a.u.] : 0.027159 1.356120 -2.360348 x,y,z [Debye]: 0.069034 3.446983 -5.999528 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 128 Basis set dimensions ... 1408 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.4 sec) done ( 1.9 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 3110.3 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 12.5 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 5): done ( 3.6 sec) IBatch 2 (of 5): done ( 117.5 sec) IBatch 3 (of 5): done ( 117.4 sec) IBatch 4 (of 5): done ( 117.9 sec) IBatch 5 (of 5): done ( 96.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 74.8 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 5): IBatch 2 (of 5): IBatch 3 (of 5): IBatch 4 (of 5): IBatch 5 (of 5): done ( 33.5 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 94.2 sec) Calculating energy weighted overlap derivatives ... done ( 18.4 sec) Two electron integral derivatives (RI) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 962.8 sec) Exchange-correlation integral derivatives ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 559.1 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 182.9 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 3857.0 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 28.9 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 2.3 sec) Transforming and finalizing RHSs ... done ( 524.9 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 5) CP-SCF ITERATION 0: ORCA finished by error termination in SCF Hessian Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_scfhess_mpi 017_Freq_OH.scfhess.inp 017_Freq_OH [file orca_tools/qcmsg.cpp, line 458]: .... aborting the run ***************** * O R C A * ***************** --- An Ab Initio, DFT and Semiempirical electronic structure package --- ####################################################### # -***- # # Department of theory and spectroscopy # # Directorship: Frank Neese # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ####################################################### Program Version 4.1.1 - RELEASE - With contributions from (in alphabetic order): Daniel Aravena : Magnetic Properties Michael Atanasov : Ab Initio Ligand Field Theory Alexander A. Auer : GIAO ZORA Ute Becker : Parallelization Giovanni Bistoni : ED, Open-shell LED Martin Brehm : Molecular dynamics Dmytro Bykov : SCF Hessian Vijay G. Chilkuri : MRCI spin determinant printing Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia : C-PCM Hessian Yang Guo : DLPNO-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Benjamin Helmich-Paris : CASSCF linear response (MC-RPA) Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density Simone Kossmann : Meta GGA functionals, TD-DFT gradient, OOMP2, MP2 Hessian Martin Krupicka : AUTO-CI Lucas Lang : DCDCAS Dagmar Lenk : GEPOL surface, SMD Dimitrios Liakos : Extrapolation schemes; parallel MDCI Dimitrios Manganas : ROCIS; embedding schemes Dimitrios Pantazis : SARC Basis sets Taras Petrenko : DFT Hessian,TD-DFT gradient, ASA, ECA, R-Raman, ABS, FL, XAS/XES, NRVS Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Tobias Risthaus : Range-separated hybrids, TD-DFT gradient, RPA, STAB Michael Roemelt : Restricted open shell CIS Masaaki Saitow : Open-shell DLPNO Barbara Sandhoefer : DKH picture change effects Avijit Sen : IP-ROCIS Kantharuban Sivalingam : CASSCF convergence, NEVPT2, FIC-MRCI Bernardo de Souza : ESD, SOC TD-DFT Georgi Stoychev : AutoAux, RI-MP2 NMR Willem Van den Heuvel : Paramagnetic NMR Boris Wezisla : Elementary symmetry handling Frank Wennmohs : Technical directorship We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Stefan Grimme, W. Hujo, H. Kruse, : VdW corrections, initial TS optimization, C. Bannwarth DFT functionals, gCP, sTDA/sTD-DF Ed Valeev : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Andreas Klamt, Michael Diedenhofen : otool_cosmo (COSMO solvation model) Jiri Pittner, Ondrej Demel : Mk-CCSD Frank Weinhold : gennbo (NPA and NBO analysis) Christopher J. Cramer and Donald G. Truhlar : smd solvation model Lars Goerigk : TD-DFT with DH, B97 family of functionals V. Asgeirsson, H. Jonsson : NEB implementation FAccTs GmbH : IRC, NEB, NEB-TS, Multilevel Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-SV(P) F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ INFO : the flag for use of LIBINT has been found! ================================================================================ INPUT FILE ================================================================================ NAME = 017_Freq_OH.inp | 1> #Calculationg Frequencies for [MnV(O)(tf4tmap,O)]3++H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 12000 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 3 4 | 12> Mn -0.0018444060025 -0.04900369251342 0.28027477038047 newGTO "def2-TZVPP" end | 13> O 0.01042747948205 -0.10485472774474 2.23939129802074 newGTO "def2-TZVP" end | 14> H 0.07582634382161 0.80128937244673 2.55382146101079 newGTO "def2-TZVP" end | 15> N 2.0285012113199 -0.05247692246598 0.31841202671643 newGTO "def2-TZVP" end | 16> N 0.00874228951039 1.98307674525633 0.35518844529639 newGTO "def2-TZVP" end | 17> N -2.03057611541023 -0.03565019865904 0.34607160049979 newGTO "def2-TZVP" end | 18> N -0.01022667068715 -2.07441880074367 0.33609000040516 newGTO "def2-TZVP" end | 19> O -0.01431632882724 -0.03581248294177 -1.40714556853212 newGTO "def2-TZVP" end | 20> C 2.83436112957518 -1.14465380719758 0.29919349605262 | 21> C 2.84445762130967 1.03231191927871 0.27848221463953 | 22> C 2.40830321824321 -2.47553415351507 0.28701477757555 | 23> C 1.0756004784815 -2.89090478348622 0.30688818116711 | 24> C -1.10302395077647 -2.88168681913559 0.31795806640507 | 25> C -2.43233929963785 -2.45492107860244 0.31347006155235 | 26> C -2.84642478668729 -1.12030701221361 0.33364740393751 | 27> C -2.83670135600808 1.05668354820282 0.31404795562308 | 28> C -2.41036693226417 2.38554073029246 0.28681053617857 | 29> C -1.07776260250108 2.80072045735499 0.31761771222863 | 30> C 1.10157491942888 2.79168183528762 0.30532745382597 | 31> C 2.43005506781345 2.36507197777282 0.25864116284448 | 32> C 4.22263543201466 0.61647590948325 0.24526990590638 | 33> C 4.21665773217894 -0.739620583024 0.25895012886863 | 34> C 0.65886213957984 -4.26903793637711 0.28723048864945 | 35> C -0.69809536443658 -4.26333814559153 0.29411447410899 | 36> C -4.22536050626315 -0.70262124377668 0.30720236083831 | 37> C -4.21899993332078 0.65343936396929 0.29361418849224 | 38> C -0.6612085771917 4.17709481369375 0.2722510306995 | 39> C 0.69602331930329 4.17151950224901 0.26522239199261 | 40> H 5.08682528484886 1.27797323712343 0.21885902966545 | 41> H 5.07650715113772 -1.40658155595845 0.23971192029643 | 42> H 1.32270823206348 -5.1321967533615 0.27630814411115 | 43> H -1.36908934923237 -5.12099992849762 0.29034781730943 | 44> H -5.09145416588157 -1.36167971350397 0.29472555748751 | 45> H -5.07734181662587 1.32273796540667 0.2739009385257 | 46> H -1.3238110992877 5.04063036018412 0.24839729887149 | 47> H 1.36537194870339 5.02958758439331 0.23392659237128 | 48> C 3.47970277020424 3.40022976318474 0.08804774189699 | 49> C 4.10845533360142 4.02513264608497 1.15838470911897 | 50> C 5.09795402360663 4.98349761443878 0.96539984922512 | 51> C 5.50789645245063 5.37000382732592 -0.32028617659448 | 52> C 4.8767710181169 4.74004062840646 -1.40058309964073 | 53> C 3.88756573439599 3.78052639448368 -1.1833360339271 | 54> C -3.4523056318457 3.42926776979707 0.120109269199 | 55> C -4.07766481602781 4.05523721981117 1.19179327922986 | 56> C -3.85689956384071 3.81579711462271 -1.15045488383511 | 57> C -4.84139746278191 4.78051985390946 -1.36577710064089 | 58> C -5.4704143896747 5.41020069319008 -0.28411738164561 | 59> C -5.0619692896781 5.01940512045474 1.00071223946851 | 60> C -3.502127110372 -3.47826100024499 0.22329644351279 | 61> C -3.86175439162832 -4.03773931913812 -0.99542155897073 | 62> C -4.93004549496562 -4.92379112289013 -1.13410686615702 | 63> C -5.68517796099 -5.30973379438382 -0.01954734001108 | 64> C -5.29970792046805 -4.77279646341141 1.21863407845211 | 65> C -4.24319196982736 -3.87754727145626 1.32963584379025 | 66> C 3.46885360357898 -3.50835090680691 0.19311503982037 | 67> C 3.82299794589905 -4.06926028525146 -1.02651096205072 | 68> C 4.88309852365602 -4.96507998304942 -1.16647032673011 | 69> C 5.63500579028768 -5.35936424656896 -0.05264731167132 | 70> C 5.25516087949577 -4.82013072114653 1.18635489376423 | 71> C 4.20616262557526 -3.91621779376176 1.29888427673562 | 72> F 3.93360771572577 -3.436659787142 2.49475524301296 | 73> N 6.77936454381928 -6.29495478063065 -0.10638352346046 | 74> F 5.88600245143369 -5.14093677671261 2.30426627259205 | 75> F 3.1633643217781 -3.74459307962607 -2.11973599889873 | 76> F 5.11959406696856 -5.38723688330434 -2.3921409748551 | 77> F -3.20058482950836 -3.71887596064308 -2.08950942141578 | 78> F -5.17217788541584 -5.34321694449427 -2.35968838863113 | 79> N -6.83602708394458 -6.23747181838219 -0.07111317719102 | 80> F -5.93139981799476 -5.08873407902737 2.3374679013116 | 81> F -3.96656491962877 -3.39832232676613 2.52481018244283 | 82> F -3.30583528710685 3.25975890202263 -2.21107846964073 | 83> F -5.12663584238243 5.04536745416787 -2.62447239293271 | 84> N -6.52297946616097 6.44213858382762 -0.41674389358002 | 85> F -5.60137887581077 5.5542006880734 2.08465219268361 | 86> F -3.74826893373571 3.738672273231 2.4270638072851 | 87> F 3.33436583137807 3.22478860297387 -2.24294381348683 | 88> N 6.56367147024993 6.39845256395297 -0.45463397217517 | 89> F 5.16437142133042 4.99963168473444 -2.65979955222849 | 90> F 3.77639223848558 3.71386381931888 2.39424932833789 | 91> F 5.63982588391375 5.51758665313969 2.04849497766437 | 92> C -7.18992842019498 -6.70874370124814 -1.44972003343276 | 93> C -8.06252407369985 -5.55124435491828 0.46458884880457 | 94> C -6.51505961488186 -7.46101947794073 0.73867245999688 | 95> H -7.45623847495517 -5.84829122477722 -2.07313528371552 | 96> H -8.05639071337911 -7.37238794918862 -1.33547456149712 | 97> H -6.3488935719815 -7.26509528382842 -1.8756010911458 | 98> H -8.26576638907218 -4.67715636352257 -0.1676370336192 | 99> H -7.90009922548594 -5.24932810454107 1.50366823121614 |100> H -8.89334944036398 -6.26715512228858 0.40623245558362 |101> C 6.91975975373912 6.73962139468509 -1.87050928464311 |102> C 7.82635878931336 5.9030195034803 0.19449551100093 |103> C 6.09951357679249 7.67720474151235 0.1870295108167 |104> H 8.14253192734944 4.99330851156549 -0.33222889380109 |105> H 7.6447651813391 5.69504329747233 1.25384523357377 |106> H 8.58555316131658 6.68999086396771 0.08917810588002 |107> H 5.20331855483367 8.01761887862263 -0.34779794926487 |108> H 6.90880415916467 8.41302650122707 0.085032005874 |109> H 5.87858395758576 7.50600207545178 1.24539137608541 |110> H 7.30660878099622 5.84910209986412 -2.37678857620862 |111> H 7.70243967283723 7.50727246971249 -1.81508142862796 |112> H 6.03956882852843 7.14036102742837 -2.38440538900126 |113> C -6.87726760560218 6.78680113643888 -1.83221979510374 |114> C -6.05484583529021 7.71824505172502 0.22671826656972 |115> C -7.78755234906317 5.94938952867051 0.23133351188068 |116> H -8.10354008956024 5.03894909810751 -0.29433408812836 |117> H -8.54565234301059 6.73696815577005 0.12320151267036 |118> H -7.60797357396418 5.74317972313883 1.2913124860699 |119> H -5.15841808570716 8.05744802684135 -0.30852132660479 |120> H -5.83323453133188 7.54427130305647 1.28449578886648 |121> H -6.86235508769995 8.45631367903275 0.12711692994839 |122> H -5.99546649811013 7.18637908775917 -2.34437487910208 |123> H -7.65811456685224 7.55630527234937 -1.7760972808895 |124> H -7.26546537108471 5.89782275693006 -2.34031049854197 |125> H -5.6481268987719 -7.95363053097923 0.27895501393821 |126> H -7.39271920412947 -8.12151432432063 0.70985960628873 |127> H -6.29384171404391 -7.17462659414772 1.7723171244056 |128> C 7.12565829878848 -6.7701950244267 -1.48548981854104 |129> C 6.45440903407504 -7.51588203816153 0.70589654328662 |130> C 8.01120989390645 -5.61485515794889 0.42500650587668 |131> H 6.27908246827664 -7.32076852721325 -1.9080138605585 |132> H 7.98792946587599 -7.43956821309156 -1.373187841926 |133> H 7.39617425520944 -5.91244070346344 -2.11074097492571 |134> H 5.58425706956372 -8.00546792606434 0.24896794608958 |135> H 6.23695221508295 -7.2270316278456 1.73949971578728 |136> H 7.32923069577661 -8.18022756388869 0.67652008248335 |137> H 8.21879350940307 -4.74351992789141 -0.20955752020794 |138> H 8.83748514159629 -6.33597945440513 0.36697706395665 |139> H 7.85262116908697 -5.30983802233453 1.46391225087191 |140> * |141> |142> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn -0.001844 -0.049004 0.280275 O 0.010427 -0.104855 2.239391 H 0.075826 0.801289 2.553821 N 2.028501 -0.052477 0.318412 N 0.008742 1.983077 0.355188 N -2.030576 -0.035650 0.346072 N -0.010227 -2.074419 0.336090 O -0.014316 -0.035812 -1.407146 C 2.834361 -1.144654 0.299193 C 2.844458 1.032312 0.278482 C 2.408303 -2.475534 0.287015 C 1.075600 -2.890905 0.306888 C -1.103024 -2.881687 0.317958 C -2.432339 -2.454921 0.313470 C -2.846425 -1.120307 0.333647 C -2.836701 1.056684 0.314048 C -2.410367 2.385541 0.286811 C -1.077763 2.800720 0.317618 C 1.101575 2.791682 0.305327 C 2.430055 2.365072 0.258641 C 4.222635 0.616476 0.245270 C 4.216658 -0.739621 0.258950 C 0.658862 -4.269038 0.287230 C -0.698095 -4.263338 0.294114 C -4.225361 -0.702621 0.307202 C -4.219000 0.653439 0.293614 C -0.661209 4.177095 0.272251 C 0.696023 4.171520 0.265222 H 5.086825 1.277973 0.218859 H 5.076507 -1.406582 0.239712 H 1.322708 -5.132197 0.276308 H -1.369089 -5.121000 0.290348 H -5.091454 -1.361680 0.294726 H -5.077342 1.322738 0.273901 H -1.323811 5.040630 0.248397 H 1.365372 5.029588 0.233927 C 3.479703 3.400230 0.088048 C 4.108455 4.025133 1.158385 C 5.097954 4.983498 0.965400 C 5.507896 5.370004 -0.320286 C 4.876771 4.740041 -1.400583 C 3.887566 3.780526 -1.183336 C -3.452306 3.429268 0.120109 C -4.077665 4.055237 1.191793 C -3.856900 3.815797 -1.150455 C -4.841397 4.780520 -1.365777 C -5.470414 5.410201 -0.284117 C -5.061969 5.019405 1.000712 C -3.502127 -3.478261 0.223296 C -3.861754 -4.037739 -0.995422 C -4.930045 -4.923791 -1.134107 C -5.685178 -5.309734 -0.019547 C -5.299708 -4.772796 1.218634 C -4.243192 -3.877547 1.329636 C 3.468854 -3.508351 0.193115 C 3.822998 -4.069260 -1.026511 C 4.883099 -4.965080 -1.166470 C 5.635006 -5.359364 -0.052647 C 5.255161 -4.820131 1.186355 C 4.206163 -3.916218 1.298884 F 3.933608 -3.436660 2.494755 N 6.779365 -6.294955 -0.106384 F 5.886002 -5.140937 2.304266 F 3.163364 -3.744593 -2.119736 F 5.119594 -5.387237 -2.392141 F -3.200585 -3.718876 -2.089509 F -5.172178 -5.343217 -2.359688 N -6.836027 -6.237472 -0.071113 F -5.931400 -5.088734 2.337468 F -3.966565 -3.398322 2.524810 F -3.305835 3.259759 -2.211078 F -5.126636 5.045367 -2.624472 N -6.522979 6.442139 -0.416744 F -5.601379 5.554201 2.084652 F -3.748269 3.738672 2.427064 F 3.334366 3.224789 -2.242944 N 6.563671 6.398453 -0.454634 F 5.164371 4.999632 -2.659800 F 3.776392 3.713864 2.394249 F 5.639826 5.517587 2.048495 C -7.189928 -6.708744 -1.449720 C -8.062524 -5.551244 0.464589 C -6.515060 -7.461019 0.738672 H -7.456238 -5.848291 -2.073135 H -8.056391 -7.372388 -1.335475 H -6.348894 -7.265095 -1.875601 H -8.265766 -4.677156 -0.167637 H -7.900099 -5.249328 1.503668 H -8.893349 -6.267155 0.406232 C 6.919760 6.739621 -1.870509 C 7.826359 5.903020 0.194496 C 6.099514 7.677205 0.187030 H 8.142532 4.993309 -0.332229 H 7.644765 5.695043 1.253845 H 8.585553 6.689991 0.089178 H 5.203319 8.017619 -0.347798 H 6.908804 8.413027 0.085032 H 5.878584 7.506002 1.245391 H 7.306609 5.849102 -2.376789 H 7.702440 7.507272 -1.815081 H 6.039569 7.140361 -2.384405 C -6.877268 6.786801 -1.832220 C -6.054846 7.718245 0.226718 C -7.787552 5.949390 0.231334 H -8.103540 5.038949 -0.294334 H -8.545652 6.736968 0.123202 H -7.607974 5.743180 1.291312 H -5.158418 8.057448 -0.308521 H -5.833235 7.544271 1.284496 H -6.862355 8.456314 0.127117 H -5.995466 7.186379 -2.344375 H -7.658115 7.556305 -1.776097 H -7.265465 5.897823 -2.340310 H -5.648127 -7.953631 0.278955 H -7.392719 -8.121514 0.709860 H -6.293842 -7.174627 1.772317 C 7.125658 -6.770195 -1.485490 C 6.454409 -7.515882 0.705897 C 8.011210 -5.614855 0.425007 H 6.279082 -7.320769 -1.908014 H 7.987929 -7.439568 -1.373188 H 7.396174 -5.912441 -2.110741 H 5.584257 -8.005468 0.248968 H 6.236952 -7.227032 1.739500 H 7.329231 -8.180228 0.676520 H 8.218794 -4.743520 -0.209558 H 8.837485 -6.335979 0.366977 H 7.852621 -5.309838 1.463912 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 -0.003485 -0.092604 0.529643 1 O 8.0000 0 15.999 0.019705 -0.198147 4.231836 2 H 1.0000 0 1.008 0.143291 1.514217 4.826023 3 N 7.0000 0 14.007 3.833312 -0.099167 0.601712 4 N 7.0000 0 14.007 0.016521 3.747472 0.671209 5 N 7.0000 0 14.007 -3.837233 -0.067369 0.653981 6 N 7.0000 0 14.007 -0.019326 -3.920083 0.635118 7 O 8.0000 0 15.999 -0.027054 -0.067676 -2.659120 8 C 6.0000 0 12.011 5.356166 -2.163082 0.565394 9 C 6.0000 0 12.011 5.375246 1.950787 0.526255 10 C 6.0000 0 12.011 4.551034 -4.678082 0.542379 11 C 6.0000 0 12.011 2.032590 -5.463018 0.579935 12 C 6.0000 0 12.011 -2.084413 -5.445599 0.600854 13 C 6.0000 0 12.011 -4.596455 -4.639129 0.592373 14 C 6.0000 0 12.011 -5.378963 -2.117073 0.630502 15 C 6.0000 0 12.011 -5.360589 1.996843 0.593465 16 C 6.0000 0 12.011 -4.554933 4.508019 0.541993 17 C 6.0000 0 12.011 -2.036676 5.292595 0.600210 18 C 6.0000 0 12.011 2.081675 5.275514 0.576985 19 C 6.0000 0 12.011 4.592139 4.469338 0.488761 20 C 6.0000 0 12.011 7.979625 1.164971 0.463493 21 C 6.0000 0 12.011 7.968328 -1.397680 0.489345 22 C 6.0000 0 12.011 1.245069 -8.067313 0.542787 23 C 6.0000 0 12.011 -1.319209 -8.056542 0.555796 24 C 6.0000 0 12.011 -7.984774 -1.327762 0.580528 25 C 6.0000 0 12.011 -7.972754 1.234821 0.554850 26 C 6.0000 0 12.011 -1.249503 7.893565 0.514480 27 C 6.0000 0 12.011 1.315293 7.883029 0.501198 28 H 1.0000 0 1.008 9.612707 2.415019 0.413584 29 H 1.0000 0 1.008 9.593208 -2.658054 0.452990 30 H 1.0000 0 1.008 2.499556 -9.698446 0.522147 31 H 1.0000 0 1.008 -2.587204 -9.677287 0.548678 32 H 1.0000 0 1.008 -9.621454 -2.573202 0.556951 33 H 1.0000 0 1.008 -9.594786 2.499613 0.517598 34 H 1.0000 0 1.008 -2.501640 9.525411 0.469403 35 H 1.0000 0 1.008 2.580179 9.504543 0.442057 36 C 6.0000 0 12.011 6.575685 6.425503 0.166386 37 C 6.0000 0 12.011 7.763855 7.606398 2.189030 38 C 6.0000 0 12.011 9.633737 9.417446 1.824341 39 C 6.0000 0 12.011 10.408416 10.147837 -0.605253 40 C 6.0000 0 12.011 9.215762 8.957379 -2.646718 41 C 6.0000 0 12.011 7.346435 7.144160 -2.236181 42 C 6.0000 0 12.011 -6.523912 6.480377 0.226974 43 C 6.0000 0 12.011 -7.705670 7.663288 2.252163 44 C 6.0000 0 12.011 -7.288484 7.210812 -2.174045 45 C 6.0000 0 12.011 -9.148915 9.033873 -2.580945 46 C 6.0000 0 12.011 -10.337585 10.223798 -0.536904 47 C 6.0000 0 12.011 -9.565736 9.485301 1.891072 48 C 6.0000 0 12.011 -6.618061 -6.572961 0.421969 49 C 6.0000 0 12.011 -7.297658 -7.630222 -1.881074 50 C 6.0000 0 12.011 -9.316436 -9.304617 -2.143151 51 C 6.0000 0 12.011 -10.743429 -10.033943 -0.036939 52 C 6.0000 0 12.011 -10.014997 -9.019278 2.302885 53 C 6.0000 0 12.011 -8.018471 -7.327502 2.512648 54 C 6.0000 0 12.011 6.555183 -6.629822 0.364935 55 C 6.0000 0 12.011 7.224419 -7.689788 -1.939825 56 C 6.0000 0 12.011 9.227719 -9.382641 -2.204309 57 C 6.0000 0 12.011 10.648618 -10.127731 -0.099489 58 C 6.0000 0 12.011 9.930815 -9.108727 2.241886 59 C 6.0000 0 12.011 7.948495 -7.400579 2.454536 60 F 9.0000 0 18.998 7.433441 -6.494346 4.714404 61 N 7.0000 0 14.007 12.811142 -11.895741 -0.201036 62 F 9.0000 0 18.998 11.122933 -9.714963 4.354432 63 F 9.0000 0 18.998 5.977892 -7.076255 -4.005721 64 F 9.0000 0 18.998 9.674631 -10.180402 -4.520491 65 F 9.0000 0 18.998 -6.048229 -7.027657 -3.948601 66 F 9.0000 0 18.998 -9.774000 -10.097217 -4.459165 67 N 7.0000 0 14.007 -12.918219 -11.787114 -0.134384 68 F 9.0000 0 18.998 -11.208721 -9.616314 4.417174 69 F 9.0000 0 18.998 -7.495721 -6.421899 4.771200 70 F 9.0000 0 18.998 -6.247123 6.160052 -4.178333 71 F 9.0000 0 18.998 -9.687938 9.534363 -4.959534 72 N 7.0000 0 14.007 -12.326645 12.173878 -0.787532 73 F 9.0000 0 18.998 -10.585072 10.495918 3.939422 74 F 9.0000 0 18.998 -7.083202 7.065067 4.586486 75 F 9.0000 0 18.998 6.301038 6.093967 -4.238550 76 N 7.0000 0 14.007 12.403542 12.091323 -0.859134 77 F 9.0000 0 18.998 9.759248 9.447935 -5.026293 78 F 9.0000 0 18.998 7.136347 7.018186 4.524476 79 F 9.0000 0 18.998 10.657726 10.426728 3.871094 80 C 6.0000 0 12.011 -13.586996 -12.677688 -2.739574 81 C 6.0000 0 12.011 -15.235962 -10.490332 0.877946 82 C 6.0000 0 12.011 -12.311678 -14.099283 1.395889 83 H 1.0000 0 1.008 -14.090249 -11.051669 -3.917658 84 H 1.0000 0 1.008 -15.224372 -13.931794 -2.523681 85 H 1.0000 0 1.008 -11.997670 -13.729040 -3.544372 86 H 1.0000 0 1.008 -15.620035 -8.838545 -0.316788 87 H 1.0000 0 1.008 -14.929024 -9.919793 2.841521 88 H 1.0000 0 1.008 -16.805995 -11.843207 0.767668 89 C 6.0000 0 12.011 13.076451 12.736039 -3.534750 90 C 6.0000 0 12.011 14.789675 11.155090 0.367543 91 C 6.0000 0 12.011 11.526410 14.507814 0.353435 92 H 1.0000 0 1.008 15.387155 9.435986 -0.627822 93 H 1.0000 0 1.008 14.446513 10.762072 2.369424 94 H 1.0000 0 1.008 16.224344 12.642251 0.168522 95 H 1.0000 0 1.008 9.832847 15.151104 -0.657243 96 H 1.0000 0 1.008 13.055748 15.898316 0.160687 97 H 1.0000 0 1.008 11.108914 14.184288 2.353449 98 H 1.0000 0 1.008 13.807490 11.053201 -4.491479 99 H 1.0000 0 1.008 14.555502 14.186689 -3.430007 100 H 1.0000 0 1.008 11.413131 13.493327 -4.505873 101 C 6.0000 0 12.011 -12.996152 12.825195 -3.462394 102 C 6.0000 0 12.011 -11.442000 14.585369 0.428435 103 C 6.0000 0 12.011 -14.716341 11.242717 0.437157 104 H 1.0000 0 1.008 -15.313471 9.522234 -0.556211 105 H 1.0000 0 1.008 -16.148943 12.731025 0.232817 106 H 1.0000 0 1.008 -14.376986 10.853037 2.440227 107 H 1.0000 0 1.008 -9.747997 15.226370 -0.583021 108 H 1.0000 0 1.008 -11.023216 14.256607 2.427345 109 H 1.0000 0 1.008 -12.967972 15.980117 0.240216 110 H 1.0000 0 1.008 -11.329790 13.580288 -4.430226 111 H 1.0000 0 1.008 -14.471739 14.279348 -3.356337 112 H 1.0000 0 1.008 -13.729740 11.145270 -4.422546 113 H 1.0000 0 1.008 -10.673413 -15.030183 0.527149 114 H 1.0000 0 1.008 -13.970215 -15.347438 1.341440 115 H 1.0000 0 1.008 -11.893637 -13.558079 3.349194 116 C 6.0000 0 12.011 13.465543 -12.793814 -2.807169 117 C 6.0000 0 12.011 12.197065 -14.202959 1.333951 118 C 6.0000 0 12.011 15.138993 -10.610539 0.803146 119 H 1.0000 0 1.008 11.865746 -13.834248 -3.605624 120 H 1.0000 0 1.008 15.094999 -14.058746 -2.594949 121 H 1.0000 0 1.008 13.976744 -11.172894 -3.988722 122 H 1.0000 0 1.008 10.552717 -15.128142 0.470481 123 H 1.0000 0 1.008 11.786132 -13.657111 3.287178 124 H 1.0000 0 1.008 13.850239 -15.458390 1.278438 125 H 1.0000 0 1.008 15.531269 -8.963954 -0.396006 126 H 1.0000 0 1.008 16.700427 -11.973266 0.693486 127 H 1.0000 0 1.008 14.839303 -10.034140 2.766393 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.959950893819 0.00000000 0.00000000 H 2 1 0 0.961374260716 107.48708791 0.00000000 N 1 2 3 2.030706733979 88.56280006 86.09058207 N 1 2 3 2.033488392487 89.51982789 356.31857069 N 1 2 3 2.029842330677 88.51268729 266.45311378 N 1 2 3 2.026201362874 86.79009056 176.28079454 O 1 2 3 1.687517987177 178.81319450 179.15275154 C 4 1 2 1.357435047180 126.48899497 90.17267328 C 4 1 2 1.357993403544 126.78608799 265.45727452 C 9 4 1 1.397467767502 125.82978414 358.09121397 C 7 1 2 1.358868170256 126.63581328 267.65594510 C 7 1 2 1.358755429030 126.64478168 92.49437760 C 13 7 1 1.396147712887 125.74642817 357.13963139 C 6 1 2 1.357292827018 126.52706724 269.60129039 C 6 1 2 1.357960394081 126.71478166 94.70478287 C 16 6 1 1.395838217086 125.79872017 357.07682773 C 5 1 2 1.360310876338 126.54680686 266.09374162 C 5 1 2 1.360371812083 126.64252257 93.82662742 C 10 4 1 1.395841150417 125.78541472 2.81579027 C 10 4 1 1.439929415775 110.18638057 183.39426886 C 21 10 4 1.356178667575 106.51822226 0.31446910 C 12 7 1 1.439898696118 110.12740858 183.26631036 C 23 12 7 1.356986936038 106.57835399 0.48864749 C 15 6 1 1.441049777135 110.10351258 183.62856782 C 25 15 6 1.356143601244 106.59031458 0.45949099 C 18 5 1 1.438743118344 110.15958149 185.14884441 C 27 18 5 1.357261546911 106.60390059 0.79380953 H 21 10 4 1.088623144435 125.79392520 180.54850849 H 22 21 10 1.088369455365 127.52516303 179.82886244 H 23 12 7 1.088969272043 125.61529856 180.87824173 H 24 23 12 1.088958607658 127.79516918 180.42648374 H 25 15 6 1.088407995364 125.88387096 180.12367708 H 26 25 15 1.088622992016 127.68051108 180.05852493 H 27 18 5 1.088717016888 125.68067520 180.77473570 H 28 27 18 1.088709257951 127.71304992 179.94422849 C 20 10 4 1.484053252112 117.23562754 185.51639766 C 37 20 10 1.389767830408 123.03104405 267.33954384 C 38 37 20 1.390975997722 121.65364791 179.40270881 C 39 38 37 1.403719489269 121.63673189 0.19143050 C 40 39 38 1.400790629537 116.80472231 359.73101819 C 37 20 10 1.388306317340 120.27360954 86.76226986 C 17 16 6 1.484180480633 117.21031231 174.18204641 C 43 17 16 1.389754826920 123.09537543 92.04906304 C 43 17 16 1.388320730665 120.21016525 272.69809498 C 45 43 17 1.395094883428 122.64509338 179.29223455 C 46 45 43 1.400766933280 120.56790960 0.10334261 C 44 43 17 1.391038102007 121.64644646 180.74658017 C 14 13 7 1.483172895051 118.42752856 176.94518355 C 49 14 13 1.388388036650 121.21386714 279.21424190 C 50 49 14 1.394835938321 122.79556160 185.11029872 C 51 50 49 1.400506952588 120.58952404 358.90822808 C 52 51 50 1.403560499073 116.65088313 359.35608944 C 53 52 51 1.389251043391 121.72667352 1.54678592 C 11 9 4 1.483339046364 116.46638680 176.83408018 C 55 11 9 1.388353388178 121.28469953 263.75556533 C 56 55 11 1.394953328855 122.78171710 174.92305684 C 57 56 55 1.400509309840 120.59757054 1.07133142 C 58 57 56 1.403631510144 116.65234124 0.62983165 C 59 58 57 1.389287147804 121.72094454 358.53012540 F 60 59 58 1.316954603842 117.82283013 181.43042180 N 58 57 56 1.479112634206 124.37158833 180.43363743 F 59 58 57 1.323103724235 121.57692410 179.03477533 F 56 55 11 1.317446884573 120.11111990 356.09639946 F 57 56 55 1.317731053028 115.81382912 181.62856155 F 50 49 14 1.317515571830 120.09413222 3.81741992 F 51 50 49 1.317799750555 115.80922580 178.23417444 N 52 51 50 1.479124937435 124.37589832 179.73267786 F 53 52 51 1.323117664282 121.56743194 181.11175737 F 54 53 52 1.317050026494 117.82121866 178.49640042 F 45 43 17 1.318246077836 119.80620118 359.51073172 F 46 45 43 1.317504847580 116.05552451 180.15903277 N 47 46 45 1.479992852023 124.30522065 180.01836028 F 48 44 43 1.323591637527 117.12522926 179.75938347 F 44 43 17 1.317045287815 120.16220604 0.49284745 F 42 37 20 1.318196977737 119.82527359 0.38287161 N 40 39 38 1.480005750751 118.86889600 179.83288349 F 41 40 39 1.317470144983 123.37660466 180.27879198 F 38 37 20 1.317010075395 120.15642476 359.59383056 F 39 38 37 1.323620516425 117.11041548 180.23061908 C 68 52 51 1.499299905775 114.38499561 357.45634082 C 68 52 51 1.504054406644 109.62668152 238.36472336 C 68 52 51 1.501945994237 109.01959173 117.00778382 H 81 68 52 1.095420505476 109.49824733 299.40158699 H 81 68 52 1.097375332870 106.30435353 180.58925093 H 81 68 52 1.094642121731 109.64188104 61.88484216 H 82 68 52 1.097746246574 108.00751209 60.64399005 H 82 68 52 1.094176044571 110.06462492 299.59295813 H 82 68 52 1.098273411023 107.49057236 179.75577385 C 77 40 39 1.499299148655 114.41067814 180.25678217 C 77 40 39 1.503729453413 109.32204173 61.00199069 C 77 40 39 1.504121573237 109.38504539 299.51862037 H 91 77 40 1.097714963294 107.92455592 61.48095870 H 91 77 40 1.094738405025 109.93953501 300.55893883 H 91 77 40 1.098540746868 107.63208166 180.64320779 H 92 77 40 1.097764871995 107.92200715 298.24842256 H 92 77 40 1.098539211772 107.60837365 179.11121306 H 92 77 40 1.094646101425 109.98529890 59.20474282 H 90 77 40 1.094986532066 109.60179070 298.53537330 H 90 77 40 1.097701360103 106.30748724 179.82147459 H 90 77 40 1.095179220105 109.60352252 61.05852619 C 73 47 46 1.499294630390 114.39022274 359.62103787 C 73 47 46 1.503875116260 109.38586932 240.39194194 C 73 47 46 1.503978234882 109.32515328 118.88357140 H 104 73 47 1.097759743955 107.90317432 298.78445680 H 104 73 47 1.098493615794 107.63521158 179.61736527 H 104 73 47 1.094680979138 109.93978509 59.69359321 H 103 73 47 1.097780848190 107.92472321 61.82566767 H 103 73 47 1.094655983378 109.97526322 300.86223453 H 103 73 47 1.098515779404 107.60792938 180.96194548 H 102 73 47 1.095234478283 109.57826095 298.89899223 H 102 73 47 1.097728713608 106.31804462 180.14200719 H 102 73 47 1.095050787535 109.58447178 61.39885410 H 83 68 52 1.097988212163 107.96756032 297.75963443 H 83 68 52 1.098803884791 107.74939912 178.41042059 H 83 68 52 1.095161876527 109.81620943 58.51154400 C 62 58 57 1.499235414198 114.37014872 2.23762083 C 62 58 57 1.502018095207 109.09477402 242.67018182 C 62 58 57 1.504112305176 109.55973549 121.32613740 H 117 62 58 1.094690999716 109.62421471 298.14735747 H 117 62 58 1.097353072281 106.30310624 179.40976219 H 117 62 58 1.095381379415 109.50508034 60.61673322 H 118 62 58 1.098017543536 107.98946424 62.35699972 H 118 62 58 1.095014861027 109.81631260 301.58905105 H 118 62 58 1.098877105861 107.74230410 181.72950726 H 119 62 58 1.097719246330 108.03243575 299.29440450 H 119 62 58 1.098234242780 107.49434527 180.16668568 H 119 62 58 1.094308449955 110.04434690 60.36849592 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.703770425253 0.00000000 0.00000000 H 2 1 0 1.816734064954 107.48708791 0.00000000 N 1 2 3 3.837479585530 88.56280006 86.09058207 N 1 2 3 3.842736158307 89.51982789 356.31857069 N 1 2 3 3.835846100020 88.51268729 266.45311378 N 1 2 3 3.828965668009 86.79009056 176.28079454 O 1 2 3 3.188946841830 178.81319450 179.15275154 C 4 1 2 2.565180483757 126.48899497 90.17267328 C 4 1 2 2.566235624370 126.78608799 265.45727452 C 9 4 1 2.640831361561 125.82978414 358.09121397 C 7 1 2 2.567888693886 126.63581328 267.65594510 C 7 1 2 2.567675643846 126.64478168 92.49437760 C 13 7 1 2.638336819856 125.74642817 357.13963139 C 6 1 2 2.564911726600 126.52706724 269.60129039 C 6 1 2 2.566173245525 126.71478166 94.70478287 C 16 6 1 2.637751957554 125.79872017 357.07682773 C 5 1 2 2.570615013273 126.54680686 266.09374162 C 5 1 2 2.570730165143 126.64252257 93.82662742 C 10 4 1 2.637757500746 125.78541472 2.81579027 C 10 4 1 2.721072247992 110.18638057 183.39426886 C 21 10 4 2.562806270383 106.51822226 0.31446910 C 12 7 1 2.721014196254 110.12740858 183.26631036 C 23 12 7 2.564333676420 106.57835399 0.48864749 C 15 6 1 2.723189424134 110.10351258 183.62856782 C 25 15 6 2.562740004622 106.59031458 0.45949099 C 18 5 1 2.718830470733 110.15958149 185.14884441 C 27 18 5 2.564852615764 106.60390059 0.79380953 H 21 10 4 2.057199606031 125.79392520 180.54850849 H 22 21 10 2.056720203164 127.52516303 179.82886244 H 23 12 7 2.057853692417 125.61529856 180.87824173 H 24 23 12 2.057833539651 127.79516918 180.42648374 H 25 15 6 2.056793033208 125.88387096 180.12367708 H 26 25 15 2.057199318000 127.68051108 180.05852493 H 27 18 5 2.057376999259 125.68067520 180.77473570 H 28 27 18 2.057362336992 127.71304992 179.94422849 C 20 10 4 2.804454214647 117.23562754 185.51639766 C 37 20 10 2.626280589205 123.03104405 267.33954384 C 38 37 20 2.628563694552 121.65364791 179.40270881 C 39 38 37 2.652645403567 121.63673189 0.19143050 C 40 39 38 2.647110660788 116.80472231 359.73101819 C 37 20 10 2.623518729765 120.27360954 86.76226986 C 17 16 6 2.804694641708 117.21031231 174.18204641 C 43 17 16 2.626256016174 123.09537543 92.04906304 C 43 17 16 2.623545967002 120.21016525 272.69809498 C 45 43 17 2.636347260514 122.64509338 179.29223455 C 46 45 43 2.647065881353 120.56790960 0.10334261 C 44 43 17 2.628681054643 121.64644646 180.74658017 C 14 13 7 2.802790580901 118.42752856 176.94518355 C 49 14 13 2.623673156881 121.21386714 279.21424190 C 50 49 14 2.635857925177 122.79556160 185.11029872 C 51 50 49 2.646574589043 120.58952404 358.90822808 C 52 51 50 2.652344955639 116.65088313 359.35608944 C 53 52 51 2.625304003273 121.72667352 1.54678592 C 11 9 4 2.803104561379 116.46638680 176.83408018 C 55 11 9 2.623607680757 121.28469953 263.75556533 C 56 55 11 2.636079761139 122.78171710 174.92305684 C 57 56 55 2.646579043604 120.59757054 1.07133142 C 58 57 56 2.652479147114 116.65234124 0.62983165 C 59 58 57 2.625372230726 121.72094454 358.53012540 F 60 59 58 2.488683532069 117.82283013 181.43042180 N 58 57 56 2.795117799872 124.37158833 180.43363743 F 59 58 57 2.500303685576 121.57692410 179.03477533 F 56 55 11 2.489613807831 120.11111990 356.09639946 F 57 56 55 2.490150808387 115.81382912 181.62856155 F 50 49 14 2.489743607935 120.09413222 3.81741992 F 51 50 49 2.490280627899 115.80922580 178.23417444 N 52 51 50 2.795141049605 124.37589832 179.73267786 F 53 52 51 2.500330028447 121.56743194 181.11175737 F 54 53 52 2.488863854748 117.82121866 178.49640042 F 45 43 17 2.491124064227 119.80620118 359.51073172 F 46 45 43 2.489723342040 116.05552451 180.15903277 N 47 46 45 2.796781170485 124.30522065 180.01836028 F 48 44 43 2.501225708075 117.12522926 179.75938347 F 44 43 17 2.488854899942 120.16220604 0.49284745 F 42 37 20 2.491031278485 119.82527359 0.38287161 N 40 39 38 2.796805545548 118.86889600 179.83288349 F 41 40 39 2.489657763636 123.37660466 180.27879198 F 38 37 20 2.488788358111 120.15642476 359.59383056 F 39 38 37 2.501280281283 117.11041548 180.23061908 C 68 52 51 2.833266214528 114.38499561 357.45634082 C 68 52 51 2.842250919075 109.62668152 238.36472336 C 68 52 51 2.838266597047 109.01959173 117.00778382 H 81 68 52 2.070044756830 109.49824733 299.40158699 H 81 68 52 2.073738845246 106.30435353 180.58925093 H 81 68 52 2.068573824726 109.64188104 61.88484216 H 82 68 52 2.074439770564 108.00751209 60.64399005 H 82 68 52 2.067693066535 110.06462492 299.59295813 H 82 68 52 2.075435967000 107.49057236 179.75577385 C 77 40 39 2.833264783779 114.41067814 180.25678217 C 77 40 39 2.841636846461 109.32204173 61.00199069 C 77 40 39 2.842377845541 109.38504539 299.51862037 H 91 77 40 2.074380653734 107.92455592 61.48095870 H 91 77 40 2.068755773784 109.93953501 300.55893883 H 91 77 40 2.075941158535 107.63208166 180.64320779 H 92 77 40 2.074474967509 107.92200715 298.24842256 H 92 77 40 2.075938257623 107.60837365 179.11121306 H 92 77 40 2.068581345257 109.98529890 59.20474282 H 90 77 40 2.069224665937 109.60179070 298.53537330 H 90 77 40 2.074354947428 106.30748724 179.82147459 H 90 77 40 2.069588793559 109.60352252 61.05852619 C 73 47 46 2.833256245495 114.39022274 359.62103787 C 73 47 46 2.841912109351 109.38586932 240.39194194 C 73 47 46 2.842106975305 109.32515328 118.88357140 H 104 73 47 2.074465276918 107.90317432 298.78445680 H 104 73 47 2.075852093712 107.63521158 179.61736527 H 104 73 47 2.068647254584 109.93978509 59.69359321 H 103 73 47 2.074505158142 107.92472321 61.82566767 H 103 73 47 2.068600019442 109.97526322 300.86223453 H 103 73 47 2.075893976865 107.60792938 180.96194548 H 102 73 47 2.069693216384 109.57826095 298.89899223 H 102 73 47 2.074406638060 106.31804462 180.14200719 H 102 73 47 2.069346091175 109.58447178 61.39885410 H 83 68 52 2.074897019261 107.96756032 297.75963443 H 83 68 52 2.076438417143 107.74939912 178.41042059 H 83 68 52 2.069556018948 109.81620943 58.51154400 C 62 58 57 2.833144343110 114.37014872 2.23762083 C 62 58 57 2.838402848136 109.09477402 242.67018182 C 62 58 57 2.842360331444 109.55973549 121.32613740 H 117 62 58 2.068666190733 109.62421471 298.14735747 H 117 62 58 2.073696778829 106.30310624 179.40976219 H 117 62 58 2.069970819292 109.50508034 60.61673322 H 118 62 58 2.074952447524 107.98946424 62.35699972 H 118 62 58 2.069278199914 109.81631260 301.58905105 H 118 62 58 2.076576784913 107.74230410 181.72950726 H 119 62 58 2.074388747498 108.03243575 299.29440450 H 119 62 58 2.075361949748 107.49434527 180.16668568 H 119 62 58 2.067943276450 110.04434690 60.36849592 --------------------- BASIS SET INFORMATION --------------------- There are 8 groups of distinct atoms Group 1 Type Mn : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Group 7 Type F : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 8 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 Atom 49C basis set group => 5 Atom 50C basis set group => 5 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60F basis set group => 7 Atom 61N basis set group => 8 Atom 62F basis set group => 7 Atom 63F basis set group => 7 Atom 64F basis set group => 7 Atom 65F basis set group => 7 Atom 66F basis set group => 7 Atom 67N basis set group => 8 Atom 68F basis set group => 7 Atom 69F basis set group => 7 Atom 70F basis set group => 7 Atom 71F basis set group => 7 Atom 72N basis set group => 8 Atom 73F basis set group => 7 Atom 74F basis set group => 7 Atom 75F basis set group => 7 Atom 76N basis set group => 8 Atom 77F basis set group => 7 Atom 78F basis set group => 7 Atom 79F basis set group => 7 Atom 80C basis set group => 5 Atom 81C basis set group => 5 Atom 82C basis set group => 5 Atom 83H basis set group => 6 Atom 84H basis set group => 6 Atom 85H basis set group => 6 Atom 86H basis set group => 6 Atom 87H basis set group => 6 Atom 88H basis set group => 6 Atom 89C basis set group => 5 Atom 90C basis set group => 5 Atom 91C basis set group => 5 Atom 92H basis set group => 6 Atom 93H basis set group => 6 Atom 94H basis set group => 6 Atom 95H basis set group => 6 Atom 96H basis set group => 6 Atom 97H basis set group => 6 Atom 98H basis set group => 6 Atom 99H basis set group => 6 Atom 100H basis set group => 6 Atom 101C basis set group => 5 Atom 102C basis set group => 5 Atom 103C basis set group => 5 Atom 104H basis set group => 6 Atom 105H basis set group => 6 Atom 106H basis set group => 6 Atom 107H basis set group => 6 Atom 108H basis set group => 6 Atom 109H basis set group => 6 Atom 110H basis set group => 6 Atom 111H basis set group => 6 Atom 112H basis set group => 6 Atom 113H basis set group => 6 Atom 114H basis set group => 6 Atom 115H basis set group => 6 Atom 116C basis set group => 5 Atom 117C basis set group => 5 Atom 118C basis set group => 5 Atom 119H basis set group => 6 Atom 120H basis set group => 6 Atom 121H basis set group => 6 Atom 122H basis set group => 6 Atom 123H basis set group => 6 Atom 124H basis set group => 6 Atom 125H basis set group => 6 Atom 126H basis set group => 6 Atom 127H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 6 groups of distinct atoms Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 6 Type F : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7O basis set group => 2 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20C basis set group => 5 Atom 21C basis set group => 5 Atom 22C basis set group => 5 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25C basis set group => 5 Atom 26C basis set group => 5 Atom 27C basis set group => 5 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36C basis set group => 5 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41C basis set group => 5 Atom 42C basis set group => 5 Atom 43C basis set group => 5 Atom 44C basis set group => 5 Atom 45C basis set group => 5 Atom 46C basis set group => 5 Atom 47C basis set group => 5 Atom 48C basis set group => 5 Atom 49C basis set group => 5 Atom 50C basis set group => 5 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53C basis set group => 5 Atom 54C basis set group => 5 Atom 55C basis set group => 5 Atom 56C basis set group => 5 Atom 57C basis set group => 5 Atom 58C basis set group => 5 Atom 59C basis set group => 5 Atom 60F basis set group => 6 Atom 61N basis set group => 4 Atom 62F basis set group => 6 Atom 63F basis set group => 6 Atom 64F basis set group => 6 Atom 65F basis set group => 6 Atom 66F basis set group => 6 Atom 67N basis set group => 4 Atom 68F basis set group => 6 Atom 69F basis set group => 6 Atom 70F basis set group => 6 Atom 71F basis set group => 6 Atom 72N basis set group => 4 Atom 73F basis set group => 6 Atom 74F basis set group => 6 Atom 75F basis set group => 6 Atom 76N basis set group => 4 Atom 77F basis set group => 6 Atom 78F basis set group => 6 Atom 79F basis set group => 6 Atom 80C basis set group => 5 Atom 81C basis set group => 5 Atom 82C basis set group => 5 Atom 83H basis set group => 3 Atom 84H basis set group => 3 Atom 85H basis set group => 3 Atom 86H basis set group => 3 Atom 87H basis set group => 3 Atom 88H basis set group => 3 Atom 89C basis set group => 5 Atom 90C basis set group => 5 Atom 91C basis set group => 5 Atom 92H basis set group => 3 Atom 93H basis set group => 3 Atom 94H basis set group => 3 Atom 95H basis set group => 3 Atom 96H basis set group => 3 Atom 97H basis set group => 3 Atom 98H basis set group => 3 Atom 99H basis set group => 3 Atom 100H basis set group => 3 Atom 101C basis set group => 5 Atom 102C basis set group => 5 Atom 103C basis set group => 5 Atom 104H basis set group => 3 Atom 105H basis set group => 3 Atom 106H basis set group => 3 Atom 107H basis set group => 3 Atom 108H basis set group => 3 Atom 109H basis set group => 3 Atom 110H basis set group => 3 Atom 111H basis set group => 3 Atom 112H basis set group => 3 Atom 113H basis set group => 3 Atom 114H basis set group => 3 Atom 115H basis set group => 3 Atom 116C basis set group => 5 Atom 117C basis set group => 5 Atom 118C basis set group => 5 Atom 119H basis set group => 3 Atom 120H basis set group => 3 Atom 121H basis set group => 3 Atom 122H basis set group => 3 Atom 123H basis set group => 3 Atom 124H basis set group => 3 Atom 125H basis set group => 3 Atom 126H basis set group => 3 Atom 127H basis set group => 3 Checking for AutoStart: The File: 017_Freq_OH.gbw exists Trying to determine its content: ... Fine, the file contains calculation information ... Fine, the calculation information was read ... Fine, the file contains a basis set ... Fine, the basis set was read ... Fine, the file contains a geometry ... Fine, the geometry was read ... Fine, the file contains a set of orbitals ... Fine, the orbitals can be read => possible old guess file was deleted => GBW file was renamed to GES file => GES file is set as startup file => Guess is set to MORead ... now leaving AutoStart ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 1253 # of primitive gaussian functions ... 2395 # of contracted shells ... 632 # of contracted basis functions ... 1408 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 2363 # of primitive gaussian functions ... 6567 # of contracted shells ... 1478 # of contracted aux-basis functions ... 4602 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.27 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.018 sec) 70297 of 200028 pairs Determination of significant pairs ... done ( 0.001 sec) Creation of shell pair data ... done ( 0.013 sec) Storage of shell pair data ... done ( 0.012 sec) Shell pair data done in ( 0.044 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 5.338 sec ( 0.089 min) One electron matrix time ... 1.528 sec ( 0.025 min) = 28.6% Schwartz matrix evaluation time ... 1.423 sec ( 0.024 min) = 26.7% Two index repulsion integral time ... 0.796 sec ( 0.013 min) = 14.9% Cholesky decomposition of V ... 1.511 sec ( 0.025 min) = 28.3% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 4602 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 017_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 3 Multiplicity Mult .... 4 Number of Electrons NEL .... 619 Basis Dimension Dim .... 1408 Nuclear Repulsion ENuc .... 16223.7278261911 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.036e-04 Time for diagonalization ... 0.393 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.379 sec Total time needed ... 0.783 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 017_Freq_OH.ges Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 2.9 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) ... 176266 ( 0.0 sec) # of grid points (after weights+screening) ... 151373 ( 0.7 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 0.5 sec Total number of grid points ... 151373 Total number of batches ... 2436 Average number of points per batch ... 62 Average number of grid points per atom ... 1183 Average number of shells per batch ... 195.53 (30.94%) Average number of basis functions per batch ... 467.80 (33.22%) Average number of large shells per batch ... 117.45 (60.07%) Average number of large basis fcns per batch ... 290.83 (62.17%) Maximum spatial batch extension ... 19.31, 14.24, 13.95 au Average spatial batch extension ... 0.14, 0.14, 0.15 au Time for grid setup = 1.237 sec -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 62914 ( 0.0 sec) # of grid points (after weights+screening) ... 55082 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 55082 Total number of batches ... 916 Average number of points per batch ... 60 Average number of grid points per atom ... 430 Average number of shells per batch ... 211.36 (33.44%) Average number of basis functions per batch ... 506.51 (35.97%) Average number of large shells per batch ... 126.88 (60.03%) Average number of large basis fcns per batch ... 316.41 (62.47%) Maximum spatial batch extension ... 17.57, 13.50, 14.06 au Average spatial batch extension ... 0.19, 0.18, 0.19 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.2 sec) General Integration Accuracy IntAcc ... 3.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 78814 ( 0.0 sec) # of grid points (after weights+screening) ... 68676 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 68676 Total number of batches ... 1134 Average number of points per batch ... 60 Average number of grid points per atom ... 537 Average number of shells per batch ... 209.49 (33.15%) Average number of basis functions per batch ... 502.32 (35.68%) Average number of large shells per batch ... 125.01 (59.68%) Average number of large basis fcns per batch ... 310.46 (61.80%) Maximum spatial batch extension ... 16.35, 12.29, 15.35 au Average spatial batch extension ... 0.18, 0.16, 0.18 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.2 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 152596 ( 0.0 sec) # of grid points (after weights+screening) ... 131629 ( 0.6 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 0.4 sec Total number of grid points ... 131629 Total number of batches ... 2110 Average number of points per batch ... 62 Average number of grid points per atom ... 1028 Average number of shells per batch ... 196.41 (31.08%) Average number of basis functions per batch ... 469.53 (33.35%) Average number of large shells per batch ... 117.80 (59.98%) Average number of large basis fcns per batch ... 290.70 (61.91%) Maximum spatial batch extension ... 17.95, 15.86, 15.28 au Average spatial batch extension ... 0.15, 0.14, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.2 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.2 sec) Time for X-Grid setup = 4.750 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Mn used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for F used is 3.2503 Bohr (= 1.7200 Ang.) Calculating surface ... done! ( 0.6s) GEPOL surface points ... 4941 GEPOL Volume ... 8062.0068 GEPOL Surface-area ... 3395.5122 Calculating surface distance matrix ... done! ( 0.4s) Performing Cholesky decomposition & store ... done! ( 1.9s) Overall time for CPCM initialization ... 2.9s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** 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 0 -5486.35350087 -5486.3535008727 0.000003 0.000003 0.000004 0.000000 *** Restarting incremental Fock matrix formation *** 1 -5486.35350087 0.0000000005 0.000003 0.000033 0.000040 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 2 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) ... 672738 ( 0.0 sec) # of grid points (after weights+screening) ... 561371 ( 2.4 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 2.0 sec Reduced shell lists constructed in 3.2 sec Total number of grid points ... 561371 Total number of batches ... 8847 Average number of points per batch ... 63 Average number of grid points per atom ... 4386 Average number of shells per batch ... 179.63 (28.42%) Average number of basis functions per batch ... 427.15 (30.34%) Average number of large shells per batch ... 107.56 (59.88%) Average number of large basis fcns per batch ... 263.31 (61.64%) Maximum spatial batch extension ... 16.88, 13.37, 18.85 au Average spatial batch extension ... 0.09, 0.09, 0.10 au Final grid set up in 5.7 sec Final integration ... done ( 3.3 sec) Change in XC energy ... 0.002881327 Integrated number of electrons ... 619.002230703 Previous integrated no of electrons ... 619.042418484 Old exchange energy = -68.023595555 Eh New exchange energy = -68.022552275 Eh Exchange energy change after final integration = 0.001043280 Eh Total energy after final integration = -5486.349576012 Eh Final COS-X integration done in = 55.679 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -5486.34957601 Eh -149291.16178 eV Components: Nuclear Repulsion : 16223.72782619 Eh 441470.07806 eV Electronic Energy : -21710.07740220 Eh -590761.23984 eV One Electron Energy: -39787.22508428 Eh -1082665.43619 eV Two Electron Energy: 18077.14768208 Eh 491904.19636 eV CPCM Dielectric : -0.45033408 Eh -12.25421 eV Virial components: Potential Energy : -10943.23364206 Eh -297780.52627 eV Kinetic Energy : 5456.88406605 Eh 148489.36449 eV Virial Ratio : 2.00539970 DFT components: N(Alpha) : 311.001107681688 electrons N(Beta) : 308.001123020917 electrons N(Total) : 619.002230702605 electrons E(X) : -509.796502629739 Eh E(C) : -25.963977011238 Eh E(XC) : -535.760479640977 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -3.03108779 Charge-correction : 0.00422197 Eh 0.11489 eV Free-energy (cav+disp) : 0.01235424 Eh 0.33618 eV Corrected G(solv) : -5486.33299980 Eh -149290.71072 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5263e-07 Tolerance : 1.0000e-08 Last MAX-Density change ... 4.2188e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5586e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.0580e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6662e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (017_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (017_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (017_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 3.812262 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.062262 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -234.849884 -6390.5902 1 1.0000 -27.212234 -740.4825 2 1.0000 -24.545000 -667.9034 3 1.0000 -24.544995 -667.9033 4 1.0000 -24.544979 -667.9028 5 1.0000 -24.544841 -667.8991 6 1.0000 -24.539165 -667.7446 7 1.0000 -24.539154 -667.7443 8 1.0000 -24.539105 -667.7430 9 1.0000 -24.538986 -667.7397 10 1.0000 -24.530357 -667.5049 11 1.0000 -24.530348 -667.5047 12 1.0000 -24.530295 -667.5033 13 1.0000 -24.530243 -667.5018 14 1.0000 -24.529557 -667.4832 15 1.0000 -24.529474 -667.4809 16 1.0000 -24.529455 -667.4804 17 1.0000 -24.529412 -667.4792 18 1.0000 -23.332786 -634.9174 19 1.0000 -23.332774 -634.9171 20 1.0000 -23.323299 -634.6592 21 1.0000 -18.877337 -513.6785 22 1.0000 -18.864174 -513.3203 23 1.0000 -14.347892 -390.4260 24 1.0000 -14.347877 -390.4256 25 1.0000 -14.347771 -390.4227 26 1.0000 -14.347655 -390.4195 27 1.0000 -14.186332 -386.0297 28 1.0000 -14.184781 -385.9875 29 1.0000 -14.184286 -385.9740 30 1.0000 -14.184191 -385.9715 31 1.0000 -10.188067 -277.2314 32 1.0000 -10.188065 -277.2314 33 1.0000 -10.188021 -277.2301 34 1.0000 -10.187844 -277.2253 35 1.0000 -10.186508 -277.1890 36 1.0000 -10.186501 -277.1888 37 1.0000 -10.186088 -277.1775 38 1.0000 -10.185876 -277.1718 39 1.0000 -10.177870 -276.9539 40 1.0000 -10.177860 -276.9536 41 1.0000 -10.177320 -276.9390 42 1.0000 -10.177139 -276.9340 43 1.0000 -10.176674 -276.9214 44 1.0000 -10.176651 -276.9208 45 1.0000 -10.176638 -276.9204 46 1.0000 -10.176500 -276.9166 47 1.0000 -10.161498 -276.5084 48 1.0000 -10.161360 -276.5047 49 1.0000 -10.161346 -276.5043 50 1.0000 -10.161285 -276.5026 51 1.0000 -10.114218 -275.2219 52 1.0000 -10.114190 -275.2211 53 1.0000 -10.114176 -275.2207 54 1.0000 -10.114051 -275.2173 55 1.0000 -10.107333 -275.0345 56 1.0000 -10.107320 -275.0341 57 1.0000 -10.107147 -275.0294 58 1.0000 -10.107109 -275.0284 59 1.0000 -10.107098 -275.0281 60 1.0000 -10.107060 -275.0271 61 1.0000 -10.107044 -275.0266 62 1.0000 -10.107029 -275.0262 63 1.0000 -10.107025 -275.0261 64 1.0000 -10.107013 -275.0258 65 1.0000 -10.106878 -275.0221 66 1.0000 -10.106704 -275.0174 67 1.0000 -10.104177 -274.9486 68 1.0000 -10.104122 -274.9471 69 1.0000 -10.103531 -274.9311 70 1.0000 -10.103474 -274.9295 71 1.0000 -10.103316 -274.9252 72 1.0000 -10.103267 -274.9239 73 1.0000 -10.103135 -274.9203 74 1.0000 -10.103116 -274.9198 75 1.0000 -10.095686 -274.7176 76 1.0000 -10.095664 -274.7170 77 1.0000 -10.095502 -274.7126 78 1.0000 -10.095453 -274.7113 79 1.0000 -10.061277 -273.7813 80 1.0000 -10.060759 -273.7672 81 1.0000 -10.060633 -273.7637 82 1.0000 -10.060517 -273.7606 83 1.0000 -10.060458 -273.7590 84 1.0000 -10.060104 -273.7493 85 1.0000 -10.059982 -273.7460 86 1.0000 -10.059929 -273.7446 87 1.0000 -3.190576 -86.8200 88 1.0000 -2.075934 -56.4890 89 1.0000 -2.075771 -56.4846 90 1.0000 -2.055071 -55.9213 91 1.0000 -1.240993 -33.7691 92 1.0000 -1.240851 -33.7653 93 1.0000 -1.240769 -33.7630 94 1.0000 -1.240765 -33.7629 95 1.0000 -1.238745 -33.7080 96 1.0000 -1.238614 -33.7044 97 1.0000 -1.238563 -33.7030 98 1.0000 -1.238557 -33.7028 99 1.0000 -1.219404 -33.1817 100 1.0000 -1.219401 -33.1816 101 1.0000 -1.219088 -33.1731 102 1.0000 -1.218991 -33.1704 103 1.0000 -1.217375 -33.1265 104 1.0000 -1.217369 -33.1263 105 1.0000 -1.217347 -33.1257 106 1.0000 -1.217251 -33.1231 107 1.0000 -1.027923 -27.9712 108 1.0000 -1.027812 -27.9682 109 1.0000 -1.027441 -27.9581 110 1.0000 -1.027412 -27.9573 111 1.0000 -0.963242 -26.2111 112 1.0000 -0.953964 -25.9587 113 1.0000 -0.953852 -25.9556 114 1.0000 -0.944889 -25.7117 115 1.0000 -0.893089 -24.3022 116 1.0000 -0.891954 -24.2713 117 1.0000 -0.891858 -24.2687 118 1.0000 -0.891356 -24.2550 119 1.0000 -0.865552 -23.5529 120 1.0000 -0.834958 -22.7204 121 1.0000 -0.822045 -22.3690 122 1.0000 -0.821818 -22.3628 123 1.0000 -0.819250 -22.2929 124 1.0000 -0.812750 -22.1160 125 1.0000 -0.776645 -21.1336 126 1.0000 -0.769497 -20.9391 127 1.0000 -0.769144 -20.9295 128 1.0000 -0.765769 -20.8376 129 1.0000 -0.765762 -20.8375 130 1.0000 -0.765648 -20.8343 131 1.0000 -0.765489 -20.8300 132 1.0000 -0.759429 -20.6651 133 1.0000 -0.755577 -20.5603 134 1.0000 -0.755143 -20.5485 135 1.0000 -0.753381 -20.5005 136 1.0000 -0.747038 -20.3279 137 1.0000 -0.743578 -20.2338 138 1.0000 -0.743487 -20.2313 139 1.0000 -0.743386 -20.2286 140 1.0000 -0.743321 -20.2268 141 1.0000 -0.740131 -20.1400 142 1.0000 -0.739881 -20.1332 143 1.0000 -0.739806 -20.1312 144 1.0000 -0.738406 -20.0930 145 1.0000 -0.712251 -19.3813 146 1.0000 -0.699827 -19.0433 147 1.0000 -0.698689 -19.0123 148 1.0000 -0.698225 -18.9997 149 1.0000 -0.679917 -18.5015 150 1.0000 -0.655651 -17.8412 151 1.0000 -0.655512 -17.8374 152 1.0000 -0.655147 -17.8274 153 1.0000 -0.655070 -17.8254 154 1.0000 -0.652981 -17.7685 155 1.0000 -0.652764 -17.7626 156 1.0000 -0.644939 -17.5497 157 1.0000 -0.642679 -17.4882 158 1.0000 -0.641261 -17.4496 159 1.0000 -0.641147 -17.4465 160 1.0000 -0.606912 -16.5149 161 1.0000 -0.596545 -16.2328 162 1.0000 -0.596273 -16.2254 163 1.0000 -0.594391 -16.1742 164 1.0000 -0.593858 -16.1597 165 1.0000 -0.593833 -16.1590 166 1.0000 -0.593608 -16.1529 167 1.0000 -0.591136 -16.0856 168 1.0000 -0.588021 -16.0009 169 1.0000 -0.587139 -15.9769 170 1.0000 -0.584136 -15.8951 171 1.0000 -0.584092 -15.8939 172 1.0000 -0.583998 -15.8914 173 1.0000 -0.583034 -15.8652 174 1.0000 -0.563728 -15.3398 175 1.0000 -0.563652 -15.3378 176 1.0000 -0.559131 -15.2147 177 1.0000 -0.554926 -15.1003 178 1.0000 -0.554901 -15.0996 179 1.0000 -0.554681 -15.0936 180 1.0000 -0.554542 -15.0899 181 1.0000 -0.547264 -14.8918 182 1.0000 -0.545177 -14.8350 183 1.0000 -0.544383 -14.8134 184 1.0000 -0.544329 -14.8120 185 1.0000 -0.539974 -14.6934 186 1.0000 -0.538038 -14.6407 187 1.0000 -0.530398 -14.4329 188 1.0000 -0.530168 -14.4266 189 1.0000 -0.530109 -14.4250 190 1.0000 -0.529163 -14.3993 191 1.0000 -0.527992 -14.3674 192 1.0000 -0.527945 -14.3661 193 1.0000 -0.527804 -14.3623 194 1.0000 -0.527328 -14.3493 195 1.0000 -0.521957 -14.2032 196 1.0000 -0.521042 -14.1783 197 1.0000 -0.520731 -14.1698 198 1.0000 -0.520276 -14.1574 199 1.0000 -0.519787 -14.1441 200 1.0000 -0.519147 -14.1267 201 1.0000 -0.513659 -13.9774 202 1.0000 -0.509001 -13.8506 203 1.0000 -0.508163 -13.8278 204 1.0000 -0.504095 -13.7171 205 1.0000 -0.503600 -13.7037 206 1.0000 -0.503587 -13.7033 207 1.0000 -0.503175 -13.6921 208 1.0000 -0.501455 -13.6453 209 1.0000 -0.500764 -13.6265 210 1.0000 -0.500495 -13.6191 211 1.0000 -0.500069 -13.6076 212 1.0000 -0.482052 -13.1173 213 1.0000 -0.480765 -13.0823 214 1.0000 -0.479688 -13.0530 215 1.0000 -0.479634 -13.0515 216 1.0000 -0.478569 -13.0225 217 1.0000 -0.472388 -12.8543 218 1.0000 -0.472335 -12.8529 219 1.0000 -0.472234 -12.8501 220 1.0000 -0.472184 -12.8488 221 1.0000 -0.461228 -12.5507 222 1.0000 -0.461146 -12.5484 223 1.0000 -0.460743 -12.5375 224 1.0000 -0.453169 -12.3313 225 1.0000 -0.451592 -12.2884 226 1.0000 -0.442167 -12.0320 227 1.0000 -0.441950 -12.0261 228 1.0000 -0.437495 -11.9048 229 1.0000 -0.435760 -11.8576 230 1.0000 -0.435581 -11.8528 231 1.0000 -0.435323 -11.8458 232 1.0000 -0.435273 -11.8444 233 1.0000 -0.435241 -11.8435 234 1.0000 -0.433649 -11.8002 235 1.0000 -0.433142 -11.7864 236 1.0000 -0.433026 -11.7832 237 1.0000 -0.431873 -11.7518 238 1.0000 -0.430517 -11.7150 239 1.0000 -0.427626 -11.6363 240 1.0000 -0.427398 -11.6301 241 1.0000 -0.425645 -11.5824 242 1.0000 -0.425387 -11.5754 243 1.0000 -0.422079 -11.4853 244 1.0000 -0.421303 -11.4642 245 1.0000 -0.421110 -11.4590 246 1.0000 -0.421042 -11.4571 247 1.0000 -0.420994 -11.4558 248 1.0000 -0.418793 -11.3960 249 1.0000 -0.408905 -11.1269 250 1.0000 -0.408523 -11.1165 251 1.0000 -0.404556 -11.0085 252 1.0000 -0.404457 -11.0058 253 1.0000 -0.404272 -11.0008 254 1.0000 -0.404205 -10.9990 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0.076529 2.0825 360 0.0000 0.078142 2.1263 361 0.0000 0.079037 2.1507 362 0.0000 0.082184 2.2363 363 0.0000 0.083110 2.2615 364 0.0000 0.088185 2.3996 365 0.0000 0.089559 2.4370 366 0.0000 0.092439 2.5154 367 0.0000 0.094247 2.5646 368 0.0000 0.095696 2.6040 369 0.0000 0.096195 2.6176 370 0.0000 0.098509 2.6806 371 0.0000 0.098539 2.6814 372 0.0000 0.098652 2.6844 373 0.0000 0.100161 2.7255 374 0.0000 0.100319 2.7298 375 0.0000 0.108595 2.9550 376 0.0000 0.109743 2.9863 377 0.0000 0.110143 2.9971 378 0.0000 0.112426 3.0593 379 0.0000 0.112753 3.0682 380 0.0000 0.114134 3.1057 381 0.0000 0.118575 3.2266 382 0.0000 0.119762 3.2589 383 0.0000 0.120688 3.2841 384 0.0000 0.123625 3.3640 385 0.0000 0.125325 3.4103 386 0.0000 0.125572 3.4170 387 0.0000 0.126210 3.4343 388 0.0000 0.126926 3.4538 389 0.0000 0.129675 3.5286 390 0.0000 0.137685 3.7466 391 0.0000 0.139093 3.7849 392 0.0000 0.139633 3.7996 393 0.0000 0.139843 3.8053 394 0.0000 0.140842 3.8325 395 0.0000 0.141032 3.8377 396 0.0000 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2.606579 70.9286 1157 0.0000 2.608319 70.9760 1158 0.0000 2.613384 71.1138 1159 0.0000 2.618521 71.2536 1160 0.0000 2.622723 71.3679 1161 0.0000 2.644666 71.9650 1162 0.0000 2.660578 72.3980 1163 0.0000 2.667554 72.5878 1164 0.0000 2.675444 72.8025 1165 0.0000 2.681444 72.9658 1166 0.0000 2.687932 73.1424 1167 0.0000 2.690598 73.2149 1168 0.0000 2.695184 73.3397 1169 0.0000 2.698711 73.4357 1170 0.0000 2.721476 74.0551 1171 0.0000 2.724204 74.1294 1172 0.0000 2.740221 74.5652 1173 0.0000 2.753902 74.9375 1174 0.0000 2.758404 75.0600 1175 0.0000 2.759286 75.0840 1176 0.0000 2.762897 75.1823 1177 0.0000 2.763404 75.1960 1178 0.0000 2.782336 75.7112 1179 0.0000 2.783887 75.7534 1180 0.0000 2.799064 76.1664 1181 0.0000 2.803460 76.2860 1182 0.0000 2.806451 76.3674 1183 0.0000 2.809422 76.4482 1184 0.0000 2.825654 76.8899 1185 0.0000 2.826881 76.9234 1186 0.0000 2.827551 76.9416 1187 0.0000 2.828357 76.9635 1188 0.0000 2.828635 76.9711 1189 0.0000 2.829218 76.9869 1190 0.0000 2.834602 77.1334 1191 0.0000 2.845470 77.4292 1192 0.0000 2.849871 77.5489 1193 0.0000 2.850460 77.5650 1194 0.0000 2.867906 78.0397 1195 0.0000 2.883875 78.4742 1196 0.0000 2.910118 79.1883 1197 0.0000 2.910362 79.1950 1198 0.0000 2.917580 79.3914 1199 0.0000 2.919260 79.4371 1200 0.0000 2.923500 79.5525 1201 0.0000 2.924058 79.5677 1202 0.0000 2.957803 80.4859 1203 0.0000 2.966931 80.7343 1204 0.0000 2.969672 80.8089 1205 0.0000 2.970486 80.8310 1206 0.0000 2.970551 80.8328 1207 0.0000 2.971596 80.8612 1208 0.0000 2.975023 80.9545 1209 0.0000 2.975322 80.9626 1210 0.0000 2.976499 80.9946 1211 0.0000 2.977229 81.0145 1212 0.0000 2.978218 81.0414 1213 0.0000 2.980027 81.0907 1214 0.0000 2.982457 81.1568 1215 0.0000 2.989099 81.3375 1216 0.0000 2.990626 81.3791 1217 0.0000 2.990906 81.3867 1218 0.0000 2.995361 81.5079 1219 0.0000 3.003697 81.7348 1220 0.0000 3.006494 81.8109 1221 0.0000 3.006506 81.8112 1222 0.0000 3.007645 81.8422 1223 0.0000 3.008382 81.8622 1224 0.0000 3.014202 82.0206 1225 0.0000 3.019223 82.1572 1226 0.0000 3.019763 82.1719 1227 0.0000 3.022145 82.2367 1228 0.0000 3.024269 82.2945 1229 0.0000 3.029000 82.4233 1230 0.0000 3.029075 82.4253 1231 0.0000 3.051686 83.0406 1232 0.0000 3.054999 83.1307 1233 0.0000 3.055302 83.1390 1234 0.0000 3.055869 83.1544 1235 0.0000 3.064799 83.3974 1236 0.0000 3.069870 83.5354 1237 0.0000 3.072402 83.6043 1238 0.0000 3.072700 83.6124 1239 0.0000 3.090608 84.0997 1240 0.0000 3.098907 84.3255 1241 0.0000 3.128590 85.1333 1242 0.0000 3.140647 85.4614 1243 0.0000 3.183256 86.6208 1244 0.0000 3.183275 86.6213 1245 0.0000 3.184075 86.6431 1246 0.0000 3.184217 86.6469 1247 0.0000 3.191985 86.8583 1248 0.0000 3.194479 86.9262 1249 0.0000 3.204204 87.1908 1250 0.0000 3.207736 87.2869 1251 0.0000 3.208834 87.3168 1252 0.0000 3.209130 87.3249 1253 0.0000 3.230456 87.9052 1254 0.0000 3.231198 87.9254 1255 0.0000 3.239029 88.1385 1256 0.0000 3.241944 88.2178 1257 0.0000 3.243171 88.2512 1258 0.0000 3.265722 88.8648 1259 0.0000 3.265786 88.8665 1260 0.0000 3.266657 88.8903 1261 0.0000 3.267072 88.9015 1262 0.0000 3.268400 88.9377 1263 0.0000 3.281026 89.2812 1264 0.0000 3.286891 89.4408 1265 0.0000 3.288208 89.4767 1266 0.0000 3.305447 89.9458 1267 0.0000 3.305743 89.9538 1268 0.0000 3.306495 89.9743 1269 0.0000 3.306866 89.9844 1270 0.0000 3.309581 90.0583 1271 0.0000 3.320170 90.3464 1272 0.0000 3.320395 90.3525 1273 0.0000 3.321932 90.3944 1274 0.0000 3.331782 90.6624 1275 0.0000 3.333369 90.7056 1276 0.0000 3.334313 90.7313 1277 0.0000 3.335347 90.7594 1278 0.0000 3.375351 91.8480 1279 0.0000 3.383102 92.0589 1280 0.0000 3.387451 92.1772 1281 0.0000 3.417692 93.0001 1282 0.0000 3.438644 93.5703 1283 0.0000 3.446154 93.7746 1284 0.0000 3.502985 95.3211 1285 0.0000 3.503353 95.3311 1286 0.0000 3.503836 95.3442 1287 0.0000 3.504787 95.3701 1288 0.0000 3.510887 95.5361 1289 0.0000 3.630709 98.7966 1290 0.0000 3.630984 98.8041 1291 0.0000 3.632999 98.8589 1292 0.0000 3.633357 98.8687 1293 0.0000 3.709382 100.9374 1294 0.0000 3.709592 100.9431 1295 0.0000 3.709620 100.9439 1296 0.0000 3.709691 100.9458 1297 0.0000 3.750403 102.0537 1298 0.0000 3.751510 102.0838 1299 0.0000 3.752415 102.1084 1300 0.0000 3.752449 102.1093 1301 0.0000 3.755831 102.2013 1302 0.0000 3.806376 103.5767 1303 0.0000 3.813249 103.7638 1304 0.0000 3.813339 103.7662 1305 0.0000 3.813544 103.7718 1306 0.0000 3.814392 103.7949 1307 0.0000 3.825722 104.1032 1308 0.0000 3.918836 106.6369 1309 0.0000 3.928450 106.8986 1310 0.0000 3.928629 106.9034 1311 0.0000 3.929120 106.9168 1312 0.0000 3.932318 107.0038 1313 0.0000 3.960001 107.7571 1314 0.0000 3.982080 108.3579 1315 0.0000 3.986399 108.4754 1316 0.0000 4.002397 108.9108 1317 0.0000 4.053437 110.2996 1318 0.0000 4.146991 112.8454 1319 0.0000 4.147154 112.8498 1320 0.0000 4.162616 113.2705 1321 0.0000 4.179221 113.7224 1322 0.0000 4.184080 113.8546 1323 0.0000 4.223004 114.9138 1324 0.0000 4.255964 115.8107 1325 0.0000 4.258851 115.8892 1326 0.0000 4.293858 116.8418 1327 0.0000 4.303047 117.0919 1328 0.0000 4.312747 117.3558 1329 0.0000 4.357270 118.5673 1330 0.0000 4.361935 118.6943 1331 0.0000 4.365077 118.7798 1332 0.0000 4.368554 118.8744 1333 0.0000 4.378041 119.1326 1334 0.0000 4.475456 121.7833 1335 0.0000 4.609725 125.4370 1336 0.0000 4.642959 126.3413 1337 0.0000 4.646091 126.4266 1338 0.0000 4.646207 126.4297 1339 0.0000 4.647906 126.4760 1340 0.0000 4.649150 126.5098 1341 0.0000 4.651288 126.5680 1342 0.0000 4.699022 127.8669 1343 0.0000 4.700622 127.9104 1344 0.0000 4.702485 127.9611 1345 0.0000 4.762759 129.6013 1346 0.0000 4.779847 130.0663 1347 0.0000 4.799261 130.5945 1348 0.0000 4.830439 131.4429 1349 0.0000 4.865466 132.3961 1350 0.0000 5.049792 137.4118 1351 0.0000 5.077452 138.1645 1352 0.0000 5.088696 138.4705 1353 0.0000 5.101004 138.8054 1354 0.0000 5.129610 139.5838 1355 0.0000 5.141383 139.9041 1356 0.0000 5.148766 140.1050 1357 0.0000 5.162525 140.4795 1358 0.0000 5.164384 140.5300 1359 0.0000 5.182427 141.0210 1360 0.0000 5.189951 141.2257 1361 0.0000 5.195750 141.3835 1362 0.0000 5.200963 141.5254 1363 0.0000 5.210933 141.7967 1364 0.0000 5.219954 142.0422 1365 0.0000 5.271361 143.4410 1366 0.0000 5.281172 143.7080 1367 0.0000 5.287544 143.8814 1368 0.0000 5.319154 144.7415 1369 0.0000 5.340026 145.3095 1370 0.0000 5.368102 146.0735 1371 0.0000 5.413356 147.3049 1372 0.0000 5.467979 148.7913 1373 0.0000 5.513805 150.0383 1374 0.0000 5.714164 155.4903 1375 0.0000 6.214208 169.0972 1376 0.0000 6.309453 171.6890 1377 0.0000 6.433733 175.0708 1378 0.0000 6.456758 175.6973 1379 0.0000 6.480575 176.3454 1380 0.0000 6.511820 177.1956 1381 0.0000 6.544834 178.0940 1382 0.0000 6.562338 178.5703 1383 0.0000 6.647215 180.8799 1384 0.0000 6.901920 187.8108 1385 0.0000 7.032571 191.3660 1386 0.0000 7.062295 192.1748 1387 0.0000 7.063395 192.2048 1388 0.0000 7.083240 192.7447 1389 0.0000 7.096366 193.1019 1390 0.0000 7.275966 197.9891 1391 0.0000 7.291682 198.4167 1392 0.0000 7.298518 198.6028 1393 0.0000 7.305169 198.7837 1394 0.0000 7.705704 209.6829 1395 0.0000 7.930973 215.8127 1396 0.0000 8.031889 218.5588 1397 0.0000 8.131331 221.2648 1398 0.0000 8.135513 221.3786 1399 0.0000 8.429271 229.3721 1400 0.0000 8.430878 229.4158 1401 0.0000 8.636220 235.0035 1402 0.0000 31.911356 868.3522 1403 0.0000 31.925153 868.7276 1404 0.0000 31.932961 868.9400 1405 0.0000 31.995495 870.6417 1406 0.0000 43.640687 1187.5235 1407 0.0000 43.881768 1194.0836 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Mn: -0.146253 2.671717 1 O : -0.706798 0.013663 2 H : 0.290838 0.003387 3 N : -0.285995 -0.050690 4 N : -0.350119 -0.047687 5 N : -0.283702 -0.051276 6 N : -0.306869 -0.052556 7 O : -0.557159 0.547114 8 C : 0.259188 -0.000751 9 C : 0.259178 -0.001128 10 C : 0.033502 -0.002966 11 C : 0.250513 -0.000304 12 C : 0.251360 -0.000219 13 C : 0.033235 -0.003130 14 C : 0.258855 -0.000587 15 C : 0.258540 -0.001052 16 C : 0.030846 -0.002163 17 C : 0.259727 -0.001322 18 C : 0.261783 -0.001299 19 C : 0.030220 -0.002162 20 C : -0.109051 -0.002317 21 C : -0.110768 -0.002429 22 C : -0.112757 -0.002043 23 C : -0.113257 -0.002017 24 C : -0.112034 -0.002443 25 C : -0.108721 -0.002307 26 C : -0.111107 -0.002276 27 C : -0.110705 -0.002321 28 H : 0.100430 0.000004 29 H : 0.100194 0.000029 30 H : 0.101638 0.000029 31 H : 0.101763 0.000027 32 H : 0.101103 0.000025 33 H : 0.100597 0.000007 34 H : 0.101260 0.000060 35 H : 0.101354 0.000058 36 C : -0.392226 0.000329 37 C : 0.291551 -0.000009 38 C : 0.240787 0.000009 39 C : -0.023271 0.000011 40 C : 0.246422 0.000009 41 C : 0.292887 -0.000030 42 C : -0.392001 0.000327 43 C : 0.291059 -0.000010 44 C : 0.292903 -0.000030 45 C : 0.246284 0.000009 46 C : -0.023474 0.000011 47 C : 0.241194 0.000009 48 C : -0.372477 0.000332 49 C : 0.285189 -0.000038 50 C : 0.245619 0.000015 51 C : -0.025642 0.000007 52 C : 0.243274 0.000012 53 C : 0.280188 -0.000005 54 C : -0.375950 0.000328 55 C : 0.286692 -0.000034 56 C : 0.245889 0.000014 57 C : -0.026836 0.000009 58 C : 0.241870 0.000010 59 C : 0.282207 -0.000004 60 F : -0.145630 0.000002 61 N : -0.372619 -0.000001 62 F : -0.147964 -0.000001 63 F : -0.146592 0.000006 64 F : -0.146094 0.000002 65 F : -0.146848 0.000007 66 F : -0.146284 0.000002 67 N : -0.372995 -0.000001 68 F : -0.148132 -0.000001 69 F : -0.145971 0.000002 70 F : -0.146989 0.000009 71 F : -0.145474 0.000002 72 N : -0.373017 -0.000001 73 F : -0.148489 -0.000001 74 F : -0.144797 0.000002 75 F : -0.146928 0.000009 76 N : -0.373094 -0.000001 77 F : -0.145460 0.000002 78 F : -0.144751 0.000002 79 F : -0.148519 -0.000001 80 C : -0.219304 0.000000 81 C : -0.224744 -0.000000 82 C : -0.227764 0.000000 83 H : 0.195935 0.000000 84 H : 0.196807 -0.000000 85 H : 0.196808 0.000000 86 H : 0.196811 0.000000 87 H : 0.203507 0.000000 88 H : 0.195540 0.000000 89 C : -0.220301 0.000000 90 C : -0.227455 0.000000 91 C : -0.228144 0.000000 92 H : 0.196011 -0.000000 93 H : 0.204915 0.000000 94 H : 0.198188 0.000000 95 H : 0.196344 -0.000000 96 H : 0.198269 0.000000 97 H : 0.205017 0.000000 98 H : 0.196424 0.000000 99 H : 0.197112 -0.000000 100 H : 0.196634 0.000000 101 C : -0.220702 0.000000 102 C : -0.228148 0.000000 103 C : -0.227408 0.000000 104 H : 0.196202 -0.000000 105 H : 0.198152 0.000000 106 H : 0.204868 0.000000 107 H : 0.196437 -0.000000 108 H : 0.205039 0.000000 109 H : 0.197992 0.000000 110 H : 0.196588 0.000000 111 H : 0.197490 -0.000000 112 H : 0.196427 0.000000 113 H : 0.197238 -0.000000 114 H : 0.198812 0.000000 115 H : 0.204101 -0.000000 116 C : -0.218818 0.000000 117 C : -0.227934 0.000000 118 C : -0.225664 0.000000 119 H : 0.196729 0.000000 120 H : 0.196654 -0.000000 121 H : 0.195941 0.000000 122 H : 0.197253 -0.000000 123 H : 0.204028 -0.000000 124 H : 0.199104 0.000000 125 H : 0.196958 -0.000000 126 H : 0.196014 0.000000 127 H : 0.203720 0.000000 Sum of atomic charges : 3.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Mns : 6.772212 s : 6.772212 pz : 4.169423 p : 12.906271 px : 4.403221 py : 4.333626 dz2 : 0.931744 d : 5.438813 dxz : 1.382477 dyz : 1.355517 dx2y2 : 0.793916 dxy : 0.975158 f0 : 0.008409 f : 0.028709 f+1 : 0.006703 f-1 : 0.006070 f+2 : 0.001307 f-2 : 0.000028 f+3 : 0.003100 f-3 : 0.003091 g0 : 0.000062 g : 0.000248 g+1 : 0.000053 g-1 : 0.000052 g+2 : 0.000028 g-2 : 0.000002 g+3 : 0.000005 g-3 : 0.000005 g+4 : 0.000033 g-4 : 0.000007 1 O s : 3.806406 s : 3.806406 pz : 1.636871 p : 4.884937 px : 1.833043 py : 1.415023 dz2 : 0.002952 d : 0.014545 dxz : 0.000820 dyz : 0.003566 dx2y2 : 0.005853 dxy : 0.001354 f0 : 0.000149 f : 0.000910 f+1 : 0.000044 f-1 : 0.000071 f+2 : 0.000229 f-2 : 0.000024 f+3 : 0.000080 f-3 : 0.000312 2 H s : 0.659510 s : 0.659510 pz : 0.015149 p : 0.049652 px : 0.016811 py : 0.017692 3 N s : 3.637543 s : 3.637543 pz : 1.360150 p : 3.579963 px : 1.106719 py : 1.113094 dz2 : 0.005093 d : 0.064057 dxz : 0.014331 dyz : 0.013603 dx2y2 : 0.015794 dxy : 0.015237 f0 : 0.000964 f : 0.004432 f+1 : 0.000553 f-1 : 0.000571 f+2 : 0.000132 f-2 : 0.000635 f+3 : 0.000636 f-3 : 0.000941 4 N s : 3.652925 s : 3.652925 pz : 1.383922 p : 3.628983 px : 1.116194 py : 1.128866 dz2 : 0.005056 d : 0.063859 dxz : 0.013772 dyz : 0.014014 dx2y2 : 0.015780 dxy : 0.015237 f0 : 0.000929 f : 0.004351 f+1 : 0.000559 f-1 : 0.000542 f+2 : 0.000132 f-2 : 0.000632 f+3 : 0.000931 f-3 : 0.000627 5 N s : 3.639054 s : 3.639054 pz : 1.358417 p : 3.576094 px : 1.105513 py : 1.112164 dz2 : 0.005099 d : 0.064119 dxz : 0.014355 dyz : 0.013606 dx2y2 : 0.015814 dxy : 0.015244 f0 : 0.000966 f : 0.004435 f+1 : 0.000554 f-1 : 0.000571 f+2 : 0.000131 f-2 : 0.000634 f+3 : 0.000636 f-3 : 0.000942 6 N s : 3.646797 s : 3.646797 pz : 1.365819 p : 3.591971 px : 1.107963 py : 1.118188 dz2 : 0.004901 d : 0.063687 dxz : 0.013651 dyz : 0.014030 dx2y2 : 0.015892 dxy : 0.015214 f0 : 0.000961 f : 0.004414 f+1 : 0.000570 f-1 : 0.000550 f+2 : 0.000131 f-2 : 0.000631 f+3 : 0.000941 f-3 : 0.000630 7 O s : 3.849345 s : 3.849345 pz : 1.506025 p : 4.692108 px : 1.608746 py : 1.577337 dz2 : 0.006170 d : 0.014621 dxz : 0.003894 dyz : 0.003995 dx2y2 : 0.000413 dxy : 0.000150 f0 : 0.000439 f : 0.001085 f+1 : 0.000301 f-1 : 0.000306 f+2 : 0.000021 f-2 : 0.000014 f+3 : 0.000002 f-3 : 0.000002 8 C s : 2.956045 s : 2.956045 pz : 0.974738 p : 2.721516 px : 0.856152 py : 0.890626 dz2 : 0.004029 d : 0.063251 dxz : 0.008702 dyz : 0.011346 dx2y2 : 0.018495 dxy : 0.020679 9 C s : 2.960445 s : 2.960445 pz : 0.974610 p : 2.717104 px : 0.853368 py : 0.889126 dz2 : 0.004027 d : 0.063273 dxz : 0.008767 dyz : 0.011294 dx2y2 : 0.018466 dxy : 0.020718 10 C s : 3.156828 s : 3.156828 pz : 1.034548 p : 2.768620 px : 0.862414 py : 0.871657 dz2 : 0.003242 d : 0.041050 dxz : 0.006180 dyz : 0.006011 dx2y2 : 0.012664 dxy : 0.012953 11 C s : 2.965329 s : 2.965329 pz : 0.973718 p : 2.721083 px : 0.894886 py : 0.852478 dz2 : 0.004009 d : 0.063075 dxz : 0.011318 dyz : 0.008766 dx2y2 : 0.018365 dxy : 0.020617 12 C s : 2.965166 s : 2.965166 pz : 0.973418 p : 2.720397 px : 0.895733 py : 0.851246 dz2 : 0.004003 d : 0.063076 dxz : 0.011355 dyz : 0.008728 dx2y2 : 0.018389 dxy : 0.020603 13 C s : 3.156452 s : 3.156452 pz : 1.034827 p : 2.769266 px : 0.863047 py : 0.871391 dz2 : 0.003240 d : 0.041047 dxz : 0.006146 dyz : 0.006043 dx2y2 : 0.012668 dxy : 0.012950 14 C s : 2.955864 s : 2.955864 pz : 0.974906 p : 2.722020 px : 0.856944 py : 0.890170 dz2 : 0.004023 d : 0.063260 dxz : 0.008743 dyz : 0.011309 dx2y2 : 0.018474 dxy : 0.020712 15 C s : 2.960541 s : 2.960541 pz : 0.974773 p : 2.717653 px : 0.853380 py : 0.889500 dz2 : 0.004019 d : 0.063267 dxz : 0.008733 dyz : 0.011325 dx2y2 : 0.018497 dxy : 0.020694 16 C s : 3.157623 s : 3.157623 pz : 1.032566 p : 2.770374 px : 0.867147 py : 0.870661 dz2 : 0.003264 d : 0.041157 dxz : 0.006174 dyz : 0.006139 dx2y2 : 0.012701 dxy : 0.012879 17 C s : 2.962797 s : 2.962797 pz : 0.972884 p : 2.714401 px : 0.891273 py : 0.850244 dz2 : 0.004027 d : 0.063076 dxz : 0.011301 dyz : 0.008767 dx2y2 : 0.018342 dxy : 0.020639 18 C s : 2.962498 s : 2.962498 pz : 0.972810 p : 2.712646 px : 0.890995 py : 0.848840 dz2 : 0.004040 d : 0.063073 dxz : 0.011322 dyz : 0.008746 dx2y2 : 0.018356 dxy : 0.020608 19 C s : 3.157981 s : 3.157981 pz : 1.032469 p : 2.770635 px : 0.867773 py : 0.870392 dz2 : 0.003267 d : 0.041165 dxz : 0.006132 dyz : 0.006193 dx2y2 : 0.012706 dxy : 0.012868 20 C s : 3.323122 s : 3.323122 pz : 1.012930 p : 2.749378 px : 0.883186 py : 0.853263 dz2 : 0.003440 d : 0.036550 dxz : 0.003653 dyz : 0.005972 dx2y2 : 0.010363 dxy : 0.013122 21 C s : 3.321841 s : 3.321841 pz : 1.013608 p : 2.752377 px : 0.884740 py : 0.854030 dz2 : 0.003443 d : 0.036550 dxz : 0.003660 dyz : 0.005945 dx2y2 : 0.010399 dxy : 0.013103 22 C s : 3.322976 s : 3.322976 pz : 1.012134 p : 2.753274 px : 0.855998 py : 0.885142 dz2 : 0.003436 d : 0.036506 dxz : 0.005958 dyz : 0.003638 dx2y2 : 0.010332 dxy : 0.013143 23 C s : 3.323184 s : 3.323184 pz : 1.012102 p : 2.753569 px : 0.854890 py : 0.886577 dz2 : 0.003436 d : 0.036504 dxz : 0.005940 dyz : 0.003655 dx2y2 : 0.010364 dxy : 0.013108 24 C s : 3.322551 s : 3.322551 pz : 1.013678 p : 2.752934 px : 0.883267 py : 0.855988 dz2 : 0.003442 d : 0.036549 dxz : 0.003639 dyz : 0.005961 dx2y2 : 0.010367 dxy : 0.013141 25 C s : 3.322810 s : 3.322810 pz : 1.012949 p : 2.749366 px : 0.884713 py : 0.851704 dz2 : 0.003439 d : 0.036545 dxz : 0.003667 dyz : 0.005950 dx2y2 : 0.010399 dxy : 0.013090 26 C s : 3.325016 s : 3.325016 pz : 1.011963 p : 2.749537 px : 0.853217 py : 0.884356 dz2 : 0.003442 d : 0.036554 dxz : 0.005961 dyz : 0.003658 dx2y2 : 0.010356 dxy : 0.013136 27 C s : 3.324788 s : 3.324788 pz : 1.011591 p : 2.749364 px : 0.852014 py : 0.885760 dz2 : 0.003438 d : 0.036552 dxz : 0.005949 dyz : 0.003675 dx2y2 : 0.010390 dxy : 0.013100 28 H s : 0.899570 s : 0.899570 29 H s : 0.899806 s : 0.899806 30 H s : 0.898362 s : 0.898362 31 H s : 0.898237 s : 0.898237 32 H s : 0.898897 s : 0.898897 33 H s : 0.899403 s : 0.899403 34 H s : 0.898740 s : 0.898740 35 H s : 0.898646 s : 0.898646 36 C s : 3.138652 s : 3.138652 pz : 1.064357 p : 3.212033 px : 1.074201 py : 1.073475 dz2 : 0.007818 d : 0.041541 dxz : 0.011350 dyz : 0.011172 dx2y2 : 0.006422 dxy : 0.004779 37 C s : 3.057650 s : 3.057650 pz : 0.704389 p : 2.564884 px : 0.927843 py : 0.932652 dz2 : 0.027636 d : 0.085916 dxz : 0.020987 dyz : 0.020715 dx2y2 : 0.009196 dxy : 0.007381 38 C s : 3.057980 s : 3.057980 pz : 0.728470 p : 2.618194 px : 0.941908 py : 0.947816 dz2 : 0.023074 d : 0.083039 dxz : 0.019895 dyz : 0.019635 dx2y2 : 0.011385 dxy : 0.009050 39 C s : 3.037862 s : 3.037862 pz : 1.009488 p : 2.938127 px : 0.960317 py : 0.968323 dz2 : 0.010099 d : 0.047282 dxz : 0.010685 dyz : 0.010589 dx2y2 : 0.007267 dxy : 0.008642 40 C s : 3.054633 s : 3.054633 pz : 0.673013 p : 2.613954 px : 0.967398 py : 0.973543 dz2 : 0.026827 d : 0.084991 dxz : 0.021547 dyz : 0.021290 dx2y2 : 0.008884 dxy : 0.006442 41 C s : 3.056655 s : 3.056655 pz : 0.761230 p : 2.565012 px : 0.900611 py : 0.903170 dz2 : 0.023909 d : 0.085446 dxz : 0.020197 dyz : 0.020052 dx2y2 : 0.011464 dxy : 0.009823 42 C s : 3.138850 s : 3.138850 pz : 1.064311 p : 3.211608 px : 1.074568 py : 1.072729 dz2 : 0.007809 d : 0.041542 dxz : 0.011296 dyz : 0.011238 dx2y2 : 0.006424 dxy : 0.004775 43 C s : 3.057868 s : 3.057868 pz : 0.704749 p : 2.565170 px : 0.929322 py : 0.931099 dz2 : 0.027625 d : 0.085903 dxz : 0.020929 dyz : 0.020757 dx2y2 : 0.009203 dxy : 0.007388 44 C s : 3.056643 s : 3.056643 pz : 0.760783 p : 2.565019 px : 0.901534 py : 0.902701 dz2 : 0.023924 d : 0.085435 dxz : 0.020160 dyz : 0.020090 dx2y2 : 0.011451 dxy : 0.009810 45 C s : 3.054584 s : 3.054584 pz : 0.673393 p : 2.614146 px : 0.967959 py : 0.972794 dz2 : 0.026820 d : 0.084986 dxz : 0.021499 dyz : 0.021324 dx2y2 : 0.008893 dxy : 0.006450 46 C s : 3.037846 s : 3.037846 pz : 1.009745 p : 2.938345 px : 0.961691 py : 0.966909 dz2 : 0.010096 d : 0.047283 dxz : 0.010676 dyz : 0.010606 dx2y2 : 0.007262 dxy : 0.008644 47 C s : 3.057911 s : 3.057911 pz : 0.728043 p : 2.617853 px : 0.942943 py : 0.946867 dz2 : 0.023086 d : 0.083043 dxz : 0.019856 dyz : 0.019685 dx2y2 : 0.011377 dxy : 0.009038 48 C s : 3.131666 s : 3.131666 pz : 1.056990 p : 3.199251 px : 1.060960 py : 1.081301 dz2 : 0.007594 d : 0.041560 dxz : 0.011541 dyz : 0.010990 dx2y2 : 0.006565 dxy : 0.004869 49 C s : 3.058579 s : 3.058579 pz : 0.757190 p : 2.570665 px : 0.869366 py : 0.944110 dz2 : 0.024613 d : 0.085566 dxz : 0.022193 dyz : 0.017810 dx2y2 : 0.011091 dxy : 0.009859 50 C s : 3.056746 s : 3.056746 pz : 0.690942 p : 2.612699 px : 0.959640 py : 0.962117 dz2 : 0.026289 d : 0.084936 dxz : 0.021232 dyz : 0.020636 dx2y2 : 0.009344 dxy : 0.007435 51 C s : 3.037687 s : 3.037687 pz : 1.015280 p : 2.940553 px : 0.922449 py : 1.002824 dz2 : 0.010072 d : 0.047402 dxz : 0.010883 dyz : 0.010230 dx2y2 : 0.007356 dxy : 0.008860 52 C s : 3.056131 s : 3.056131 pz : 0.720120 p : 2.617428 px : 0.913993 py : 0.983315 dz2 : 0.023707 d : 0.083167 dxz : 0.021486 dyz : 0.018144 dx2y2 : 0.011021 dxy : 0.008810 53 C s : 3.061379 s : 3.061379 pz : 0.723970 p : 2.572472 px : 0.932649 py : 0.915852 dz2 : 0.026886 d : 0.085962 dxz : 0.020364 dyz : 0.020395 dx2y2 : 0.009947 dxy : 0.008372 54 C s : 3.132873 s : 3.132873 pz : 1.058056 p : 3.201520 px : 1.062779 py : 1.080685 dz2 : 0.007600 d : 0.041558 dxz : 0.011460 dyz : 0.011068 dx2y2 : 0.006572 dxy : 0.004857 55 C s : 3.058032 s : 3.058032 pz : 0.757520 p : 2.569701 px : 0.870325 py : 0.941857 dz2 : 0.024602 d : 0.085576 dxz : 0.022131 dyz : 0.017878 dx2y2 : 0.011111 dxy : 0.009855 56 C s : 3.056623 s : 3.056623 pz : 0.690705 p : 2.612542 px : 0.961085 py : 0.960752 dz2 : 0.026285 d : 0.084946 dxz : 0.021169 dyz : 0.020722 dx2y2 : 0.009359 dxy : 0.007412 57 C s : 3.038188 s : 3.038188 pz : 1.015194 p : 2.941243 px : 0.926755 py : 0.999294 dz2 : 0.010077 d : 0.047406 dxz : 0.010842 dyz : 0.010274 dx2y2 : 0.007356 dxy : 0.008856 58 C s : 3.056889 s : 3.056889 pz : 0.720717 p : 2.618062 px : 0.914558 py : 0.982787 dz2 : 0.023694 d : 0.083179 dxz : 0.021436 dyz : 0.018190 dx2y2 : 0.011048 dxy : 0.008811 59 C s : 3.060815 s : 3.060815 pz : 0.723281 p : 2.570986 px : 0.933226 py : 0.914479 dz2 : 0.026910 d : 0.085992 dxz : 0.020329 dyz : 0.020469 dx2y2 : 0.009937 dxy : 0.008347 60 F s : 3.890671 s : 3.890671 pz : 1.541106 p : 5.245774 px : 1.875816 py : 1.828852 dz2 : 0.003420 d : 0.009185 dxz : 0.002127 dyz : 0.002754 dx2y2 : 0.000455 dxy : 0.000430 61 N s : 3.530130 s : 3.530130 pz : 1.307930 p : 3.804409 px : 1.242441 py : 1.254038 dz2 : 0.007900 d : 0.038080 dxz : 0.006247 dyz : 0.007116 dx2y2 : 0.007485 dxy : 0.009332 62 F s : 3.901262 s : 3.901262 pz : 1.582450 p : 5.237567 px : 1.791863 py : 1.863254 dz2 : 0.002831 d : 0.009136 dxz : 0.002913 dyz : 0.002004 dx2y2 : 0.000746 dxy : 0.000642 63 F s : 3.891839 s : 3.891839 pz : 1.603244 p : 5.245575 px : 1.780903 py : 1.861428 dz2 : 0.002620 d : 0.009178 dxz : 0.003019 dyz : 0.001959 dx2y2 : 0.000806 dxy : 0.000774 64 F s : 3.897139 s : 3.897139 pz : 1.512664 p : 5.239644 px : 1.881402 py : 1.845578 dz2 : 0.003797 d : 0.009310 dxz : 0.002141 dyz : 0.002679 dx2y2 : 0.000353 dxy : 0.000341 65 F s : 3.891938 s : 3.891938 pz : 1.602852 p : 5.245734 px : 1.780665 py : 1.862216 dz2 : 0.002625 d : 0.009176 dxz : 0.003028 dyz : 0.001950 dx2y2 : 0.000804 dxy : 0.000771 66 F s : 3.897167 s : 3.897167 pz : 1.512805 p : 5.239810 px : 1.881015 py : 1.845991 dz2 : 0.003794 d : 0.009307 dxz : 0.002147 dyz : 0.002672 dx2y2 : 0.000353 dxy : 0.000341 67 N s : 3.530281 s : 3.530281 pz : 1.307900 p : 3.804635 px : 1.241837 py : 1.254898 dz2 : 0.007895 d : 0.038079 dxz : 0.006247 dyz : 0.007118 dx2y2 : 0.007494 dxy : 0.009326 68 F s : 3.901220 s : 3.901220 pz : 1.582039 p : 5.237778 px : 1.791868 py : 1.863871 dz2 : 0.002836 d : 0.009134 dxz : 0.002917 dyz : 0.001998 dx2y2 : 0.000743 dxy : 0.000639 69 F s : 3.890697 s : 3.890697 pz : 1.541742 p : 5.246092 px : 1.875591 py : 1.828760 dz2 : 0.003412 d : 0.009181 dxz : 0.002130 dyz : 0.002750 dx2y2 : 0.000457 dxy : 0.000432 70 F s : 3.892929 s : 3.892929 pz : 1.622720 p : 5.244905 px : 1.812107 py : 1.810078 dz2 : 0.002394 d : 0.009155 dxz : 0.002472 dyz : 0.002490 dx2y2 : 0.000871 dxy : 0.000929 71 F s : 3.896882 s : 3.896882 pz : 1.492195 p : 5.239280 px : 1.872375 py : 1.874709 dz2 : 0.004104 d : 0.009312 dxz : 0.002385 dyz : 0.002348 dx2y2 : 0.000234 dxy : 0.000241 72 N s : 3.529872 s : 3.529872 pz : 1.305701 p : 3.805149 px : 1.249179 py : 1.250268 dz2 : 0.007960 d : 0.037997 dxz : 0.006583 dyz : 0.006614 dx2y2 : 0.007565 dxy : 0.009275 73 F s : 3.902059 s : 3.902059 pz : 1.602799 p : 5.237317 px : 1.816942 py : 1.817575 dz2 : 0.002588 d : 0.009113 dxz : 0.002466 dyz : 0.002454 dx2y2 : 0.000828 dxy : 0.000777 74 F s : 3.890264 s : 3.890264 pz : 1.517169 p : 5.245361 px : 1.863314 py : 1.864878 dz2 : 0.003757 d : 0.009172 dxz : 0.002415 dyz : 0.002386 dx2y2 : 0.000310 dxy : 0.000304 75 F s : 3.892862 s : 3.892862 pz : 1.623233 p : 5.244911 px : 1.811590 py : 1.810089 dz2 : 0.002389 d : 0.009155 dxz : 0.002475 dyz : 0.002485 dx2y2 : 0.000874 dxy : 0.000932 76 N s : 3.529892 s : 3.529892 pz : 1.305659 p : 3.805205 px : 1.248936 py : 1.250610 dz2 : 0.007960 d : 0.037996 dxz : 0.006581 dyz : 0.006617 dx2y2 : 0.007566 dxy : 0.009272 77 F s : 3.896874 s : 3.896874 pz : 1.491837 p : 5.239274 px : 1.872154 py : 1.875283 dz2 : 0.004109 d : 0.009312 dxz : 0.002391 dyz : 0.002341 dx2y2 : 0.000232 dxy : 0.000239 78 F s : 3.890266 s : 3.890266 pz : 1.516734 p : 5.245312 px : 1.862954 py : 1.865623 dz2 : 0.003764 d : 0.009174 dxz : 0.002423 dyz : 0.002377 dx2y2 : 0.000308 dxy : 0.000302 79 F s : 3.902096 s : 3.902096 pz : 1.603240 p : 5.237310 px : 1.816393 py : 1.817677 dz2 : 0.002583 d : 0.009113 dxz : 0.002470 dyz : 0.002449 dx2y2 : 0.000830 dxy : 0.000780 80 C s : 3.158286 s : 3.158286 pz : 0.793055 p : 3.021909 px : 1.123120 py : 1.105734 dz2 : 0.010426 d : 0.039109 dxz : 0.006356 dyz : 0.009901 dx2y2 : 0.003208 dxy : 0.009218 81 C s : 3.169274 s : 3.169274 pz : 1.111415 p : 3.017214 px : 0.844322 py : 1.061478 dz2 : 0.008732 d : 0.038256 dxz : 0.005249 dyz : 0.007372 dx2y2 : 0.005596 dxy : 0.011307 82 C s : 3.170728 s : 3.170728 pz : 1.038000 p : 3.018686 px : 1.129850 py : 0.850836 dz2 : 0.008487 d : 0.038351 dxz : 0.004396 dyz : 0.009847 dx2y2 : 0.005998 dxy : 0.009623 83 H s : 0.804065 s : 0.804065 84 H s : 0.803193 s : 0.803193 85 H s : 0.803192 s : 0.803192 86 H s : 0.803189 s : 0.803189 87 H s : 0.796493 s : 0.796493 88 H s : 0.804460 s : 0.804460 89 C s : 3.158700 s : 3.158700 pz : 0.772071 p : 3.022471 px : 1.123910 py : 1.126490 dz2 : 0.011609 d : 0.039131 dxz : 0.007555 dyz : 0.007478 dx2y2 : 0.003346 dxy : 0.009143 90 C s : 3.169336 s : 3.169336 pz : 1.086953 p : 3.019856 px : 0.829122 py : 1.103782 dz2 : 0.009128 d : 0.038262 dxz : 0.007085 dyz : 0.005483 dx2y2 : 0.006485 dxy : 0.010081 91 C s : 3.170052 s : 3.170052 pz : 1.088621 p : 3.019858 px : 1.109888 py : 0.821349 dz2 : 0.009106 d : 0.038234 dxz : 0.005438 dyz : 0.007118 dx2y2 : 0.006624 dxy : 0.009948 92 H s : 0.803989 s : 0.803989 93 H s : 0.795085 s : 0.795085 94 H s : 0.801812 s : 0.801812 95 H s : 0.803656 s : 0.803656 96 H s : 0.801731 s : 0.801731 97 H s : 0.794983 s : 0.794983 98 H s : 0.803576 s : 0.803576 99 H s : 0.802888 s : 0.802888 100 H s : 0.803366 s : 0.803366 101 C s : 3.158976 s : 3.158976 pz : 0.772267 p : 3.022591 px : 1.124436 py : 1.125887 dz2 : 0.011596 d : 0.039135 dxz : 0.007537 dyz : 0.007509 dx2y2 : 0.003346 dxy : 0.009148 102 C s : 3.169923 s : 3.169923 pz : 1.088291 p : 3.019977 px : 1.109105 py : 0.822581 dz2 : 0.009090 d : 0.038249 dxz : 0.005461 dyz : 0.007134 dx2y2 : 0.006584 dxy : 0.009980 103 C s : 3.169491 s : 3.169491 pz : 1.087212 p : 3.019670 px : 0.828155 py : 1.104303 dz2 : 0.009143 d : 0.038247 dxz : 0.007074 dyz : 0.005460 dx2y2 : 0.006514 dxy : 0.010056 104 H s : 0.803798 s : 0.803798 105 H s : 0.801848 s : 0.801848 106 H s : 0.795132 s : 0.795132 107 H s : 0.803563 s : 0.803563 108 H s : 0.794961 s : 0.794961 109 H s : 0.802008 s : 0.802008 110 H s : 0.803412 s : 0.803412 111 H s : 0.802510 s : 0.802510 112 H s : 0.803573 s : 0.803573 113 H s : 0.802762 s : 0.802762 114 H s : 0.801188 s : 0.801188 115 H s : 0.795899 s : 0.795899 116 C s : 3.158080 s : 3.158080 pz : 0.792538 p : 3.021627 px : 1.124198 py : 1.104891 dz2 : 0.010462 d : 0.039112 dxz : 0.006296 dyz : 0.009921 dx2y2 : 0.003191 dxy : 0.009242 117 C s : 3.170880 s : 3.170880 pz : 1.037168 p : 3.018717 px : 1.129552 py : 0.851997 dz2 : 0.008501 d : 0.038338 dxz : 0.004377 dyz : 0.009857 dx2y2 : 0.005967 dxy : 0.009636 118 C s : 3.169595 s : 3.169595 pz : 1.111980 p : 3.017813 px : 0.842374 py : 1.063459 dz2 : 0.008733 d : 0.038256 dxz : 0.005231 dyz : 0.007366 dx2y2 : 0.005627 dxy : 0.011299 119 H s : 0.803271 s : 0.803271 120 H s : 0.803346 s : 0.803346 121 H s : 0.804059 s : 0.804059 122 H s : 0.802747 s : 0.802747 123 H s : 0.795972 s : 0.795972 124 H s : 0.800896 s : 0.800896 125 H s : 0.803042 s : 0.803042 126 H s : 0.803986 s : 0.803986 127 H s : 0.796280 s : 0.796280 SPIN 0 Mns : 0.066248 s : 0.066248 pz : 0.002479 p : 0.006916 px : -0.005219 py : 0.009656 dz2 : 0.123059 d : 2.597633 dxz : 0.689493 dyz : 0.678641 dx2y2 : 0.127080 dxy : 0.979360 f0 : 0.000103 f : 0.000940 f+1 : 0.000275 f-1 : 0.000502 f+2 : 0.000045 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000009 g0 : -0.000028 g : -0.000019 g+1 : 0.000020 g-1 : 0.000018 g+2 : -0.000014 g-2 : 0.000001 g+3 : 0.000000 g-3 : -0.000000 g+4 : -0.000016 g-4 : 0.000000 1 O s : -0.002306 s : -0.002306 pz : -0.036705 p : 0.015267 px : 0.046829 py : 0.005143 dz2 : 0.000051 d : 0.000657 dxz : 0.000268 dyz : 0.000288 dx2y2 : 0.000007 dxy : 0.000043 f0 : 0.000009 f : 0.000045 f+1 : 0.000011 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-0.000003 f+2 : 0.000023 f-2 : 0.000003 f+3 : 0.000018 f-3 : 0.000041 6 N s : -0.012201 s : -0.012201 pz : -0.001755 p : -0.042548 px : -0.002939 py : -0.037854 dz2 : -0.000053 d : 0.002109 dxz : -0.000075 dyz : 0.000418 dx2y2 : 0.000116 dxy : 0.001703 f0 : 0.000005 f : 0.000084 f+1 : -0.000003 f-1 : -0.000006 f+2 : 0.000025 f-2 : 0.000003 f+3 : 0.000042 f-3 : 0.000018 7 O s : 0.013288 s : 0.013288 pz : -0.068651 p : 0.534393 px : 0.285407 py : 0.317638 dz2 : 0.000218 d : -0.000476 dxz : -0.000375 dyz : -0.000428 dx2y2 : 0.000006 dxy : 0.000103 f0 : -0.000048 f : -0.000091 f+1 : -0.000026 f-1 : -0.000031 f+2 : 0.000001 f-2 : 0.000013 f+3 : 0.000000 f-3 : -0.000000 8 C s : -0.000551 s : -0.000551 pz : -0.002484 p : -0.000031 px : 0.001744 py : 0.000710 dz2 : 0.000006 d : -0.000169 dxz : 0.000015 dyz : 0.000021 dx2y2 : -0.000228 dxy : 0.000016 9 C s : -0.000625 s : -0.000625 pz : -0.002582 p : -0.000332 px : 0.001575 py : 0.000674 dz2 : 0.000006 d : -0.000170 dxz : 0.000016 dyz : 0.000023 dx2y2 : -0.000231 dxy : 0.000016 10 C s : -0.000633 s : -0.000633 pz : -0.001689 p : -0.002268 px : -0.000322 py : -0.000257 dz2 : 0.000005 d : -0.000065 dxz : -0.000037 dyz : -0.000039 dx2y2 : -0.000018 dxy : 0.000025 11 C s : -0.000444 s : -0.000444 pz : -0.002165 p : 0.000306 px : 0.000742 py : 0.001728 dz2 : 0.000006 d : -0.000166 dxz : 0.000016 dyz : 0.000016 dx2y2 : -0.000221 dxy : 0.000017 12 C s : -0.000399 s : -0.000399 pz : -0.002160 p : 0.000347 px : 0.000753 py : 0.001753 dz2 : 0.000006 d : -0.000167 dxz : 0.000016 dyz : 0.000016 dx2y2 : -0.000222 dxy : 0.000017 13 C s : -0.000666 s : -0.000666 pz : -0.001785 p : -0.002400 px : -0.000356 py : -0.000259 dz2 : 0.000005 d : -0.000064 dxz : -0.000037 dyz : -0.000040 dx2y2 : -0.000018 dxy : 0.000025 14 C s : -0.000484 s : -0.000484 pz : -0.002449 p : 0.000069 px : 0.001784 py : 0.000735 dz2 : 0.000006 d : -0.000172 dxz : 0.000016 dyz : 0.000020 dx2y2 : -0.000230 dxy : 0.000016 15 C s : -0.000617 s : -0.000617 pz : -0.002547 p : -0.000264 px : 0.001596 py : 0.000686 dz2 : 0.000007 d : -0.000171 dxz : 0.000015 dyz : 0.000023 dx2y2 : -0.000231 dxy : 0.000016 16 C s : -0.000432 s : -0.000432 pz : -0.001268 p : -0.001661 px : -0.000222 py : -0.000171 dz2 : 0.000004 d : -0.000070 dxz : -0.000040 dyz : -0.000040 dx2y2 : -0.000017 dxy : 0.000024 17 C s : -0.000676 s : -0.000676 pz : -0.002773 p : -0.000502 px : 0.000710 py : 0.001561 dz2 : 0.000008 d : -0.000144 dxz : 0.000024 dyz : 0.000016 dx2y2 : -0.000210 dxy : 0.000018 18 C s : -0.000658 s : -0.000658 pz : -0.002795 p : -0.000497 px : 0.000733 py : 0.001565 dz2 : 0.000008 d : -0.000145 dxz : 0.000024 dyz : 0.000016 dx2y2 : -0.000211 dxy : 0.000018 19 C s : -0.000438 s : -0.000438 pz : -0.001259 p : -0.001655 px : -0.000224 py : -0.000172 dz2 : 0.000004 d : -0.000069 dxz : -0.000039 dyz : -0.000040 dx2y2 : -0.000017 dxy : 0.000024 20 C s : -0.000297 s : -0.000297 pz : -0.000797 p : -0.001987 px : -0.001160 py : -0.000030 dz2 : 0.000000 d : -0.000033 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0.000000 dxy : -0.000000 77 F s : -0.000000 s : -0.000000 pz : 0.000002 p : 0.000002 px : 0.000000 py : 0.000001 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 78 F s : -0.000002 s : -0.000002 pz : 0.000005 p : 0.000004 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 79 F s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 80 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 81 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 82 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 83 H s : 0.000000 s : 0.000000 84 H s : -0.000000 s : -0.000000 85 H s : 0.000000 s : 0.000000 86 H s : 0.000000 s : 0.000000 87 H s : 0.000000 s : 0.000000 88 H s : 0.000000 s : 0.000000 89 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 90 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 91 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 92 H s : -0.000000 s : -0.000000 93 H s : 0.000000 s : 0.000000 94 H s : 0.000000 s : 0.000000 95 H s : -0.000000 s : -0.000000 96 H s : 0.000000 s : 0.000000 97 H s : 0.000000 s : 0.000000 98 H s : 0.000000 s : 0.000000 99 H s : -0.000000 s : -0.000000 100 H s : 0.000000 s : 0.000000 101 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 102 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 103 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 104 H s : -0.000000 s : -0.000000 105 H s : 0.000000 s : 0.000000 106 H s : 0.000000 s : 0.000000 107 H s : -0.000000 s : -0.000000 108 H s : 0.000000 s : 0.000000 109 H s : 0.000000 s : 0.000000 110 H s : 0.000000 s : 0.000000 111 H s : -0.000000 s : -0.000000 112 H s : 0.000000 s : 0.000000 113 H s : -0.000000 s : -0.000000 114 H s : 0.000000 s : 0.000000 115 H s : -0.000000 s : -0.000000 116 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 117 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 118 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 119 H s : 0.000000 s : 0.000000 120 H s : -0.000000 s : -0.000000 121 H s : 0.000000 s : 0.000000 122 H s : -0.000000 s : -0.000000 123 H s : -0.000000 s : -0.000000 124 H s : 0.000000 s : 0.000000 125 H s : -0.000000 s : -0.000000 126 H s : 0.000000 s : 0.000000 127 H s : 0.000000 s : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Mn: -0.641051 2.575047 1 O : -0.414606 0.022915 2 H : 0.126715 0.002353 3 N : -0.483700 -0.022571 4 N : -0.493139 -0.018834 5 N : -0.482959 -0.022652 6 N : -0.480783 -0.020539 7 O : -0.320882 0.528769 8 C : 0.258240 -0.002373 9 C : 0.256576 -0.002593 10 C : 0.009209 -0.002633 11 C : 0.257141 -0.002140 12 C : 0.257240 -0.002148 13 C : 0.009151 -0.002728 14 C : 0.258168 -0.002371 15 C : 0.256935 -0.002574 16 C : 0.008760 -0.002264 17 C : 0.255568 -0.002519 18 C : 0.255334 -0.002527 19 C : 0.008646 -0.002265 20 C : -0.107372 -0.002139 21 C : -0.107976 -0.002215 22 C : -0.106572 -0.001829 23 C : -0.106572 -0.001808 24 C : -0.108218 -0.002223 25 C : -0.107362 -0.002134 26 C : -0.106705 -0.002045 27 C : -0.106455 -0.002075 28 H : 0.147942 -0.000009 29 H : 0.147402 0.000007 30 H : 0.148374 0.000008 31 H : 0.148386 0.000006 32 H : 0.147710 0.000005 33 H : 0.147971 -0.000007 34 H : 0.148329 0.000030 35 H : 0.148377 0.000027 36 C : -0.060246 0.000236 37 C : 0.064886 -0.000009 38 C : 0.052229 0.000002 39 C : -0.026379 0.000010 40 C : 0.053772 0.000005 41 C : 0.067727 0.000005 42 C : -0.060193 0.000235 43 C : 0.064863 -0.000009 44 C : 0.067686 0.000005 45 C : 0.053750 0.000005 46 C : -0.026369 0.000009 47 C : 0.052329 0.000001 48 C : -0.059660 0.000242 49 C : 0.066371 -0.000012 50 C : 0.053763 0.000009 51 C : -0.027237 0.000007 52 C : 0.052051 0.000003 53 C : 0.064797 -0.000019 54 C : -0.059706 0.000240 55 C : 0.066534 -0.000009 56 C : 0.053825 0.000008 57 C : -0.027761 0.000008 58 C : 0.051422 0.000002 59 C : 0.064817 -0.000016 60 F : -0.012880 0.000007 61 N : 0.104982 -0.000000 62 F : -0.007370 0.000000 63 F : -0.013286 0.000010 64 F : -0.000568 0.000003 65 F : -0.013428 0.000010 66 F : -0.000757 0.000003 67 N : 0.104990 -0.000000 68 F : -0.007455 0.000000 69 F : -0.013149 0.000007 70 F : -0.013408 0.000014 71 F : -0.000142 0.000003 72 N : 0.105001 -0.000000 73 F : -0.007493 0.000000 74 F : -0.013216 0.000006 75 F : -0.013362 0.000014 76 N : 0.104994 -0.000000 77 F : -0.000144 0.000003 78 F : -0.013144 0.000006 79 F : -0.007507 0.000000 80 C : -0.238680 0.000000 81 C : -0.231748 0.000000 82 C : -0.232093 0.000000 83 H : 0.156723 0.000000 84 H : 0.160538 -0.000000 85 H : 0.155699 0.000000 86 H : 0.161756 0.000000 87 H : 0.152489 0.000000 88 H : 0.160881 0.000000 89 C : -0.239066 0.000000 90 C : -0.232477 0.000000 91 C : -0.232572 0.000000 92 H : 0.161899 0.000000 93 H : 0.152892 0.000000 94 H : 0.161407 0.000000 95 H : 0.162041 0.000000 96 H : 0.161430 0.000000 97 H : 0.152794 0.000000 98 H : 0.156079 0.000000 99 H : 0.160535 -0.000000 100 H : 0.156209 0.000000 101 C : -0.239166 0.000000 102 C : -0.232641 0.000000 103 C : -0.232396 0.000000 104 H : 0.161969 0.000000 105 H : 0.161372 0.000000 106 H : 0.152918 0.000000 107 H : 0.162075 0.000000 108 H : 0.152805 0.000000 109 H : 0.161304 0.000000 110 H : 0.156183 0.000000 111 H : 0.160630 -0.000000 112 H : 0.156042 0.000000 113 H : 0.161988 0.000000 114 H : 0.161467 0.000000 115 H : 0.152887 0.000000 116 C : -0.238593 0.000000 117 C : -0.232099 0.000000 118 C : -0.232004 0.000000 119 H : 0.155750 0.000000 120 H : 0.160496 -0.000000 121 H : 0.156671 0.000000 122 H : 0.162031 0.000000 123 H : 0.152829 0.000000 124 H : 0.161626 0.000000 125 H : 0.161695 0.000000 126 H : 0.161140 0.000000 127 H : 0.152533 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Mns : 6.254439 s : 6.254439 pz : 4.374770 p : 13.089710 px : 4.362041 py : 4.352900 dz2 : 1.213816 d : 6.219165 dxz : 1.474545 dyz : 1.460923 dx2y2 : 0.984384 dxy : 1.085496 f0 : 0.028239 f : 0.077046 f+1 : 0.015825 f-1 : 0.014120 f+2 : 0.002342 f-2 : 0.000025 f+3 : 0.008276 f-3 : 0.008219 g0 : 0.000263 g : 0.000691 g+1 : 0.000132 g-1 : 0.000126 g+2 : 0.000052 g-2 : 0.000005 g+3 : 0.000010 g-3 : 0.000010 g+4 : 0.000065 g-4 : 0.000028 1 O s : 3.512600 s : 3.512600 pz : 1.606509 p : 4.873551 px : 1.795766 py : 1.471276 dz2 : 0.006126 d : 0.026714 dxz : 0.002735 dyz : 0.007417 dx2y2 : 0.009761 dxy : 0.000676 f0 : 0.000347 f : 0.001741 f+1 : 0.000144 f-1 : 0.000214 f+2 : 0.000417 f-2 : 0.000019 f+3 : 0.000030 f-3 : 0.000570 2 H s : 0.696591 s : 0.696591 pz : 0.045966 p : 0.176694 px : 0.048347 py : 0.082381 3 N s : 3.202550 s : 3.202550 pz : 1.360018 p : 4.003298 px : 1.387542 py : 1.255737 dz2 : 0.021483 d : 0.253516 dxz : 0.029077 dyz : 0.047581 dx2y2 : 0.063989 dxy : 0.091385 f0 : 0.002120 f : 0.024336 f+1 : 0.001733 f-1 : 0.002879 f+2 : 0.000540 f-2 : 0.004197 f+3 : 0.004710 f-3 : 0.008158 4 N s : 3.202670 s : 3.202670 pz : 1.371173 p : 4.014134 px : 1.256147 py : 1.386815 dz2 : 0.021450 d : 0.252290 dxz : 0.047658 dyz : 0.028692 dx2y2 : 0.063572 dxy : 0.090917 f0 : 0.002063 f : 0.024044 f+1 : 0.002840 f-1 : 0.001709 f+2 : 0.000541 f-2 : 0.004182 f+3 : 0.008059 f-3 : 0.004651 5 N s : 3.202347 s : 3.202347 pz : 1.359504 p : 4.002706 px : 1.387551 py : 1.255651 dz2 : 0.021492 d : 0.253556 dxz : 0.029034 dyz : 0.047563 dx2y2 : 0.064033 dxy : 0.091436 f0 : 0.002123 f : 0.024349 f+1 : 0.001737 f-1 : 0.002881 f+2 : 0.000535 f-2 : 0.004195 f+3 : 0.004714 f-3 : 0.008165 6 N s : 3.199965 s : 3.199965 pz : 1.363912 p : 4.004399 px : 1.255546 py : 1.384941 dz2 : 0.021206 d : 0.252206 dxz : 0.047419 dyz : 0.028253 dx2y2 : 0.063907 dxy : 0.091421 f0 : 0.002101 f : 0.024212 f+1 : 0.002875 f-1 : 0.001723 f+2 : 0.000534 f-2 : 0.004172 f+3 : 0.008130 f-3 : 0.004677 7 O s : 3.632666 s : 3.632666 pz : 1.508990 p : 4.648281 px : 1.585803 py : 1.553488 dz2 : 0.017600 d : 0.037244 dxz : 0.009193 dyz : 0.009248 dx2y2 : 0.000794 dxy : 0.000408 f0 : 0.001196 f : 0.002691 f+1 : 0.000693 f-1 : 0.000694 f+2 : 0.000046 f-2 : 0.000053 f+3 : 0.000005 f-3 : 0.000005 8 C s : 2.744317 s : 2.744317 pz : 0.921110 p : 2.847750 px : 0.971231 py : 0.955409 dz2 : 0.009311 d : 0.149692 dxz : 0.017006 dyz : 0.022965 dx2y2 : 0.053996 dxy : 0.046414 9 C s : 2.744454 s : 2.744454 pz : 0.921314 p : 2.848960 px : 0.970896 py : 0.956750 dz2 : 0.009335 d : 0.150009 dxz : 0.017173 dyz : 0.022899 dx2y2 : 0.053991 dxy : 0.046612 10 C s : 2.829170 s : 2.829170 pz : 1.012943 p : 3.054763 px : 1.021302 py : 1.020518 dz2 : 0.008169 d : 0.106858 dxz : 0.012613 dyz : 0.012318 dx2y2 : 0.033880 dxy : 0.039879 11 C s : 2.745175 s : 2.745175 pz : 0.920187 p : 2.848165 px : 0.956953 py : 0.971026 dz2 : 0.009258 d : 0.149519 dxz : 0.022904 dyz : 0.017151 dx2y2 : 0.053693 dxy : 0.046515 12 C s : 2.745151 s : 2.745151 pz : 0.920107 p : 2.848091 px : 0.956126 py : 0.971858 dz2 : 0.009246 d : 0.149517 dxz : 0.022984 dyz : 0.017063 dx2y2 : 0.053747 dxy : 0.046478 13 C s : 2.829158 s : 2.829158 pz : 1.012944 p : 3.054831 px : 1.020734 py : 1.021152 dz2 : 0.008164 d : 0.106861 dxz : 0.012550 dyz : 0.012375 dx2y2 : 0.033913 dxy : 0.039859 14 C s : 2.744277 s : 2.744277 pz : 0.921185 p : 2.847856 px : 0.970352 py : 0.956319 dz2 : 0.009295 d : 0.149699 dxz : 0.017086 dyz : 0.022878 dx2y2 : 0.053964 dxy : 0.046477 15 C s : 2.744420 s : 2.744420 pz : 0.921091 p : 2.848665 px : 0.971747 py : 0.955828 dz2 : 0.009322 d : 0.149980 dxz : 0.017076 dyz : 0.022971 dx2y2 : 0.054060 dxy : 0.046551 16 C s : 2.829226 s : 2.829226 pz : 1.012637 p : 3.054951 px : 1.021182 py : 1.021132 dz2 : 0.008207 d : 0.107063 dxz : 0.012671 dyz : 0.012612 dx2y2 : 0.033934 dxy : 0.039639 17 C s : 2.745475 s : 2.745475 pz : 0.921510 p : 2.849345 px : 0.956634 py : 0.971201 dz2 : 0.009300 d : 0.149612 dxz : 0.022928 dyz : 0.017221 dx2y2 : 0.053575 dxy : 0.046587 18 C s : 2.745491 s : 2.745491 pz : 0.921681 p : 2.849567 px : 0.955757 py : 0.972129 dz2 : 0.009327 d : 0.149609 dxz : 0.023004 dyz : 0.017163 dx2y2 : 0.053588 dxy : 0.046526 19 C s : 2.829191 s : 2.829191 pz : 1.012631 p : 3.055081 px : 1.020641 py : 1.021809 dz2 : 0.008213 d : 0.107082 dxz : 0.012595 dyz : 0.012728 dx2y2 : 0.033944 dxy : 0.039601 20 C s : 2.898508 s : 2.898508 pz : 1.002524 p : 3.119267 px : 1.030260 py : 1.086483 dz2 : 0.007242 d : 0.089597 dxz : 0.006545 dyz : 0.011618 dx2y2 : 0.031035 dxy : 0.033157 21 C s : 2.898667 s : 2.898667 pz : 1.003103 p : 3.119732 px : 1.029585 py : 1.087044 dz2 : 0.007256 d : 0.089577 dxz : 0.006578 dyz : 0.011550 dx2y2 : 0.031132 dxy : 0.033062 22 C s : 2.899048 s : 2.899048 pz : 1.001715 p : 3.118071 px : 1.085936 py : 1.030420 dz2 : 0.007240 d : 0.089452 dxz : 0.011571 dyz : 0.006494 dx2y2 : 0.030981 dxy : 0.033167 23 C s : 2.899090 s : 2.899090 pz : 1.001640 p : 3.118034 px : 1.086162 py : 1.030232 dz2 : 0.007243 d : 0.089449 dxz : 0.011509 dyz : 0.006552 dx2y2 : 0.031111 dxy : 0.033034 24 C s : 2.898758 s : 2.898758 pz : 1.003092 p : 3.119896 px : 1.029884 py : 1.086920 dz2 : 0.007253 d : 0.089564 dxz : 0.006505 dyz : 0.011604 dx2y2 : 0.031002 dxy : 0.033200 25 C s : 2.898523 s : 2.898523 pz : 1.002518 p : 3.119246 px : 1.030010 py : 1.086717 dz2 : 0.007244 d : 0.089594 dxz : 0.006596 dyz : 0.011545 dx2y2 : 0.031181 dxy : 0.033029 26 C s : 2.898672 s : 2.898672 pz : 1.001719 p : 3.118459 px : 1.085892 py : 1.030847 dz2 : 0.007242 d : 0.089575 dxz : 0.011602 dyz : 0.006546 dx2y2 : 0.031013 dxy : 0.033171 27 C s : 2.898667 s : 2.898667 pz : 1.001486 p : 3.118214 px : 1.086064 py : 1.030664 dz2 : 0.007235 d : 0.089574 dxz : 0.011553 dyz : 0.006601 dx2y2 : 0.031147 dxy : 0.033037 28 H s : 0.852058 s : 0.852058 29 H s : 0.852598 s : 0.852598 30 H s : 0.851626 s : 0.851626 31 H s : 0.851614 s : 0.851614 32 H s : 0.852290 s : 0.852290 33 H s : 0.852029 s : 0.852029 34 H s : 0.851671 s : 0.851671 35 H s : 0.851623 s : 0.851623 36 C s : 2.845484 s : 2.845484 pz : 1.064643 p : 3.104766 px : 1.020437 py : 1.019686 dz2 : 0.025510 d : 0.109996 dxz : 0.029717 dyz : 0.029036 dx2y2 : 0.012305 dxy : 0.013428 37 C s : 2.835974 s : 2.835974 pz : 0.845099 p : 2.898176 px : 1.026344 py : 1.026732 dz2 : 0.065787 d : 0.200965 dxz : 0.048907 dyz : 0.048036 dx2y2 : 0.018442 dxy : 0.019793 38 C s : 2.840314 s : 2.840314 pz : 0.889625 p : 2.914370 px : 1.012426 py : 1.012320 dz2 : 0.057552 d : 0.193086 dxz : 0.045603 dyz : 0.044701 dx2y2 : 0.021714 dxy : 0.023516 39 C s : 2.845871 s : 2.845871 pz : 1.071843 p : 3.062499 px : 0.992545 py : 0.998110 dz2 : 0.029360 d : 0.118009 dxz : 0.027300 dyz : 0.026856 dx2y2 : 0.013225 dxy : 0.021269 40 C s : 2.838614 s : 2.838614 pz : 0.830849 p : 2.910806 px : 1.039304 py : 1.040653 dz2 : 0.064250 d : 0.196808 dxz : 0.049309 dyz : 0.048392 dx2y2 : 0.017534 dxy : 0.017322 41 C s : 2.836858 s : 2.836858 pz : 0.910956 p : 2.895980 px : 0.993422 py : 0.991602 dz2 : 0.059623 d : 0.199436 dxz : 0.046552 dyz : 0.046046 dx2y2 : 0.022084 dxy : 0.025130 42 C s : 2.845523 s : 2.845523 pz : 1.064664 p : 3.104681 px : 1.020184 py : 1.019833 dz2 : 0.025492 d : 0.109989 dxz : 0.029527 dyz : 0.029250 dx2y2 : 0.012303 dxy : 0.013417 43 C s : 2.836011 s : 2.836011 pz : 0.845338 p : 2.898184 px : 1.026339 py : 1.026507 dz2 : 0.065775 d : 0.200942 dxz : 0.048691 dyz : 0.048212 dx2y2 : 0.018448 dxy : 0.019816 44 C s : 2.836865 s : 2.836865 pz : 0.910568 p : 2.896037 px : 0.993671 py : 0.991798 dz2 : 0.059644 d : 0.199413 dxz : 0.046415 dyz : 0.046189 dx2y2 : 0.022061 dxy : 0.025104 45 C s : 2.838599 s : 2.838599 pz : 0.831074 p : 2.910848 px : 1.039349 py : 1.040425 dz2 : 0.064247 d : 0.196803 dxz : 0.049142 dyz : 0.048520 dx2y2 : 0.017547 dxy : 0.017345 46 C s : 2.845853 s : 2.845853 pz : 1.071936 p : 3.062503 px : 0.993277 py : 0.997290 dz2 : 0.029352 d : 0.118013 dxz : 0.027243 dyz : 0.026933 dx2y2 : 0.013216 dxy : 0.021270 47 C s : 2.840326 s : 2.840326 pz : 0.889259 p : 2.914248 px : 1.012568 py : 1.012420 dz2 : 0.057572 d : 0.193097 dxz : 0.045477 dyz : 0.044859 dx2y2 : 0.021697 dxy : 0.023492 48 C s : 2.845225 s : 2.845225 pz : 1.063069 p : 3.104381 px : 1.023081 py : 1.018231 dz2 : 0.024358 d : 0.110054 dxz : 0.030971 dyz : 0.028122 dx2y2 : 0.012970 dxy : 0.013633 49 C s : 2.837064 s : 2.837064 pz : 0.897410 p : 2.896772 px : 0.979160 py : 1.020203 dz2 : 0.060241 d : 0.199793 dxz : 0.051595 dyz : 0.040880 dx2y2 : 0.022229 dxy : 0.024847 50 C s : 2.838524 s : 2.838524 pz : 0.844021 p : 2.910975 px : 1.047201 py : 1.019753 dz2 : 0.063044 d : 0.196739 dxz : 0.050077 dyz : 0.045440 dx2y2 : 0.018695 dxy : 0.019483 51 C s : 2.845528 s : 2.845528 pz : 1.074553 p : 3.063446 px : 0.974297 py : 1.014595 dz2 : 0.028788 d : 0.118263 dxz : 0.028961 dyz : 0.025062 dx2y2 : 0.014021 dxy : 0.021431 52 C s : 2.839766 s : 2.839766 pz : 0.877734 p : 2.914618 px : 0.996899 py : 1.039985 dz2 : 0.058210 d : 0.193565 dxz : 0.050027 dyz : 0.040847 dx2y2 : 0.021755 dxy : 0.022727 53 C s : 2.835789 s : 2.835789 pz : 0.859978 p : 2.898370 px : 1.037284 py : 1.001109 dz2 : 0.064018 d : 0.201043 dxz : 0.048387 dyz : 0.046462 dx2y2 : 0.020198 dxy : 0.021979 54 C s : 2.845315 s : 2.845315 pz : 1.063063 p : 3.104347 px : 1.022804 py : 1.018479 dz2 : 0.024374 d : 0.110043 dxz : 0.030698 dyz : 0.028387 dx2y2 : 0.012970 dxy : 0.013614 55 C s : 2.837071 s : 2.837071 pz : 0.897746 p : 2.896564 px : 0.979062 py : 1.019757 dz2 : 0.060238 d : 0.199831 dxz : 0.051385 dyz : 0.041097 dx2y2 : 0.022210 dxy : 0.024901 56 C s : 2.838542 s : 2.838542 pz : 0.843933 p : 2.910881 px : 1.047278 py : 1.019670 dz2 : 0.063024 d : 0.196752 dxz : 0.049820 dyz : 0.045750 dx2y2 : 0.018705 dxy : 0.019455 57 C s : 2.845599 s : 2.845599 pz : 1.074502 p : 3.063886 px : 0.976155 py : 1.013230 dz2 : 0.028803 d : 0.118276 dxz : 0.028785 dyz : 0.025246 dx2y2 : 0.013984 dxy : 0.021457 58 C s : 2.839831 s : 2.839831 pz : 0.878068 p : 2.915169 px : 0.997166 py : 1.039935 dz2 : 0.058183 d : 0.193577 dxz : 0.049839 dyz : 0.041021 dx2y2 : 0.021764 dxy : 0.022771 59 C s : 2.835773 s : 2.835773 pz : 0.859867 p : 2.898309 px : 1.037156 py : 1.001286 dz2 : 0.064074 d : 0.201101 dxz : 0.048210 dyz : 0.046711 dx2y2 : 0.020161 dxy : 0.021945 60 F s : 3.708478 s : 3.708478 pz : 1.579947 p : 5.289812 px : 1.875670 py : 1.834195 dz2 : 0.005669 d : 0.014590 dxz : 0.003202 dyz : 0.004425 dx2y2 : 0.000655 dxy : 0.000639 61 N s : 3.085614 s : 3.085614 pz : 1.270946 p : 3.730649 px : 1.223497 py : 1.236206 dz2 : 0.016658 d : 0.078755 dxz : 0.012098 dyz : 0.015207 dx2y2 : 0.014477 dxy : 0.020315 62 F s : 3.710453 s : 3.710453 pz : 1.620080 p : 5.282411 px : 1.799733 py : 1.862599 dz2 : 0.004474 d : 0.014506 dxz : 0.004837 dyz : 0.003053 dx2y2 : 0.001151 dxy : 0.000991 63 F s : 3.708775 s : 3.708775 pz : 1.635315 p : 5.289941 px : 1.791642 py : 1.862984 dz2 : 0.004139 d : 0.014570 dxz : 0.005076 dyz : 0.002992 dx2y2 : 0.001183 dxy : 0.001180 64 F s : 3.708807 s : 3.708807 pz : 1.555519 p : 5.277023 px : 1.876327 py : 1.845177 dz2 : 0.006255 d : 0.014738 dxz : 0.003226 dyz : 0.004258 dx2y2 : 0.000512 dxy : 0.000487 65 F s : 3.708807 s : 3.708807 pz : 1.634951 p : 5.290054 px : 1.791437 py : 1.863666 dz2 : 0.004148 d : 0.014567 dxz : 0.005092 dyz : 0.002972 dx2y2 : 0.001182 dxy : 0.001173 66 F s : 3.708850 s : 3.708850 pz : 1.555619 p : 5.277174 px : 1.875963 py : 1.845592 dz2 : 0.006250 d : 0.014733 dxz : 0.003240 dyz : 0.004243 dx2y2 : 0.000512 dxy : 0.000488 67 N s : 3.085599 s : 3.085599 pz : 1.270901 p : 3.730659 px : 1.223063 py : 1.236696 dz2 : 0.016639 d : 0.078752 dxz : 0.012127 dyz : 0.015194 dx2y2 : 0.014495 dxy : 0.020296 68 F s : 3.710438 s : 3.710438 pz : 1.619676 p : 5.282516 px : 1.799724 py : 1.863116 dz2 : 0.004484 d : 0.014501 dxz : 0.004847 dyz : 0.003039 dx2y2 : 0.001147 dxy : 0.000985 69 F s : 3.708519 s : 3.708519 pz : 1.580461 p : 5.290047 px : 1.875491 py : 1.834094 dz2 : 0.005654 d : 0.014583 dxz : 0.003211 dyz : 0.004417 dx2y2 : 0.000658 dxy : 0.000643 70 F s : 3.709392 s : 3.709392 pz : 1.652461 p : 5.289485 px : 1.819380 py : 1.817645 dz2 : 0.003718 d : 0.014531 dxz : 0.004037 dyz : 0.004072 dx2y2 : 0.001239 dxy : 0.001465 71 F s : 3.708627 s : 3.708627 pz : 1.537515 p : 5.276767 px : 1.868560 py : 1.870691 dz2 : 0.006870 d : 0.014748 dxz : 0.003645 dyz : 0.003565 dx2y2 : 0.000335 dxy : 0.000334 72 N s : 3.085983 s : 3.085983 pz : 1.270412 p : 3.730462 px : 1.229468 py : 1.230582 dz2 : 0.017092 d : 0.078554 dxz : 0.013271 dyz : 0.013294 dx2y2 : 0.014947 dxy : 0.019950 73 F s : 3.710866 s : 3.710866 pz : 1.638462 p : 5.282151 px : 1.821572 py : 1.822118 dz2 : 0.004044 d : 0.014476 dxz : 0.003981 dyz : 0.003957 dx2y2 : 0.001252 dxy : 0.001241 74 F s : 3.708687 s : 3.708687 pz : 1.558931 p : 5.289957 px : 1.864803 py : 1.866223 dz2 : 0.006347 d : 0.014571 dxz : 0.003698 dyz : 0.003640 dx2y2 : 0.000436 dxy : 0.000450 75 F s : 3.709361 s : 3.709361 pz : 1.652905 p : 5.289469 px : 1.818967 py : 1.817598 dz2 : 0.003708 d : 0.014532 dxz : 0.004046 dyz : 0.004064 dx2y2 : 0.001243 dxy : 0.001471 76 N s : 3.085985 s : 3.085985 pz : 1.270386 p : 3.730469 px : 1.229295 py : 1.230788 dz2 : 0.017097 d : 0.078552 dxz : 0.013277 dyz : 0.013284 dx2y2 : 0.014955 dxy : 0.019939 77 F s : 3.708617 s : 3.708617 pz : 1.537199 p : 5.276777 px : 1.868356 py : 1.871222 dz2 : 0.006882 d : 0.014749 dxz : 0.003657 dyz : 0.003548 dx2y2 : 0.000332 dxy : 0.000331 78 F s : 3.708667 s : 3.708667 pz : 1.558557 p : 5.289903 px : 1.864505 py : 1.866840 dz2 : 0.006360 d : 0.014574 dxz : 0.003714 dyz : 0.003619 dx2y2 : 0.000433 dxy : 0.000447 79 F s : 3.710880 s : 3.710880 pz : 1.638860 p : 5.282152 px : 1.821078 py : 1.822214 dz2 : 0.004034 d : 0.014475 dxz : 0.003990 dyz : 0.003948 dx2y2 : 0.001256 dxy : 0.001246 80 C s : 2.977321 s : 2.977321 pz : 0.886639 p : 3.174691 px : 1.152409 py : 1.135642 dz2 : 0.024065 d : 0.086668 dxz : 0.014068 dyz : 0.022545 dx2y2 : 0.006107 dxy : 0.019884 81 C s : 2.977908 s : 2.977908 pz : 1.137604 p : 3.168574 px : 0.928684 py : 1.102287 dz2 : 0.019410 d : 0.085265 dxz : 0.011566 dyz : 0.015995 dx2y2 : 0.012418 dxy : 0.025875 82 C s : 2.977801 s : 2.977801 pz : 1.079621 p : 3.168779 px : 1.156916 py : 0.932243 dz2 : 0.019244 d : 0.085513 dxz : 0.008971 dyz : 0.022314 dx2y2 : 0.013015 dxy : 0.021969 83 H s : 0.843277 s : 0.843277 84 H s : 0.839462 s : 0.839462 85 H s : 0.844301 s : 0.844301 86 H s : 0.838244 s : 0.838244 87 H s : 0.847511 s : 0.847511 88 H s : 0.839119 s : 0.839119 89 C s : 2.977388 s : 2.977388 pz : 0.869812 p : 3.174988 px : 1.151655 py : 1.153521 dz2 : 0.026792 d : 0.086691 dxz : 0.017062 dyz : 0.016882 dx2y2 : 0.006431 dxy : 0.019525 90 C s : 2.977956 s : 2.977956 pz : 1.117353 p : 3.169296 px : 0.915982 py : 1.135961 dz2 : 0.020523 d : 0.085225 dxz : 0.015876 dyz : 0.011422 dx2y2 : 0.014294 dxy : 0.023110 91 C s : 2.978076 s : 2.978076 pz : 1.118891 p : 3.169343 px : 1.140787 py : 0.909666 dz2 : 0.020448 d : 0.085152 dxz : 0.011310 dyz : 0.015973 dx2y2 : 0.014595 dxy : 0.022826 92 H s : 0.838101 s : 0.838101 93 H s : 0.847108 s : 0.847108 94 H s : 0.838593 s : 0.838593 95 H s : 0.837959 s : 0.837959 96 H s : 0.838570 s : 0.838570 97 H s : 0.847206 s : 0.847206 98 H s : 0.843921 s : 0.843921 99 H s : 0.839465 s : 0.839465 100 H s : 0.843791 s : 0.843791 101 C s : 2.977468 s : 2.977468 pz : 0.869974 p : 3.175002 px : 1.151964 py : 1.153065 dz2 : 0.026761 d : 0.086695 dxz : 0.017019 dyz : 0.016952 dx2y2 : 0.006428 dxy : 0.019536 102 C s : 2.977998 s : 2.977998 pz : 1.118563 p : 3.169449 px : 1.140178 py : 0.910708 dz2 : 0.020413 d : 0.085194 dxz : 0.011369 dyz : 0.016007 dx2y2 : 0.014505 dxy : 0.022900 103 C s : 2.978038 s : 2.978038 pz : 1.117603 p : 3.169172 px : 0.915228 py : 1.136342 dz2 : 0.020560 d : 0.085185 dxz : 0.015850 dyz : 0.011360 dx2y2 : 0.014363 dxy : 0.023051 104 H s : 0.838031 s : 0.838031 105 H s : 0.838628 s : 0.838628 106 H s : 0.847082 s : 0.847082 107 H s : 0.837925 s : 0.837925 108 H s : 0.847195 s : 0.847195 109 H s : 0.838696 s : 0.838696 110 H s : 0.843817 s : 0.843817 111 H s : 0.839370 s : 0.839370 112 H s : 0.843958 s : 0.843958 113 H s : 0.838012 s : 0.838012 114 H s : 0.838533 s : 0.838533 115 H s : 0.847113 s : 0.847113 116 C s : 2.977300 s : 2.977300 pz : 0.886293 p : 3.174611 px : 1.153268 py : 1.135050 dz2 : 0.024150 d : 0.086682 dxz : 0.013936 dyz : 0.022589 dx2y2 : 0.006066 dxy : 0.019941 117 C s : 2.977804 s : 2.977804 pz : 1.078987 p : 3.168805 px : 1.156646 py : 0.933171 dz2 : 0.019278 d : 0.085489 dxz : 0.008933 dyz : 0.022338 dx2y2 : 0.012941 dxy : 0.022000 118 C s : 2.977981 s : 2.977981 pz : 1.138068 p : 3.168769 px : 0.926960 py : 1.103742 dz2 : 0.019407 d : 0.085253 dxz : 0.011532 dyz : 0.015980 dx2y2 : 0.012478 dxy : 0.025856 119 H s : 0.844250 s : 0.844250 120 H s : 0.839504 s : 0.839504 121 H s : 0.843329 s : 0.843329 122 H s : 0.837969 s : 0.837969 123 H s : 0.847171 s : 0.847171 124 H s : 0.838374 s : 0.838374 125 H s : 0.838305 s : 0.838305 126 H s : 0.838860 s : 0.838860 127 H s : 0.847467 s : 0.847467 SPIN 0 Mns : 0.006818 s : 0.006818 pz : 0.001433 p : 0.013559 px : 0.005041 py : 0.007084 dz2 : 0.103039 d : 2.552164 dxz : 0.696876 dyz : 0.686202 dx2y2 : 0.110630 dxy : 0.955416 f0 : -0.000199 f : 0.002480 f+1 : 0.001027 f-1 : 0.001766 f+2 : 0.000027 f-2 : 0.000002 f+3 : -0.000091 f-3 : -0.000054 g0 : -0.000035 g : 0.000027 g+1 : 0.000049 g-1 : 0.000045 g+2 : -0.000016 g-2 : 0.000000 g+3 : 0.000001 g-3 : 0.000001 g+4 : -0.000019 g-4 : 0.000000 1 O s : 0.001000 s : 0.001000 pz : -0.028198 p : 0.017747 px : 0.041003 py : 0.004941 dz2 : 0.000327 d : 0.003953 dxz : 0.001509 dyz : 0.001976 dx2y2 : 0.000069 dxy : 0.000072 f0 : 0.000022 f : 0.000215 f+1 : 0.000079 f-1 : 0.000100 f+2 : 0.000006 f-2 : 0.000009 f+3 : -0.000000 f-3 : -0.000001 2 H s : 0.001976 s : 0.001976 pz : -0.001003 p : 0.000377 px : 0.001340 py : 0.000040 3 N s : -0.006111 s : -0.006111 pz : 0.001119 p : -0.023455 px : -0.024784 py : 0.000211 dz2 : -0.000259 d : 0.006747 dxz : 0.000704 dyz : -0.000184 dx2y2 : 0.000897 dxy : 0.005589 f0 : 0.000041 f : 0.000249 f+1 : 0.000019 f-1 : 0.000003 f+2 : 0.000088 f-2 : -0.000000 f+3 : -0.000056 f-3 : 0.000154 4 N s : -0.005028 s : -0.005028 pz : 0.001463 p : -0.020866 px : 0.000281 py : -0.022610 dz2 : -0.000237 d : 0.006810 dxz : -0.000207 dyz : 0.000782 dx2y2 : 0.000938 dxy : 0.005535 f0 : 0.000037 f : 0.000249 f+1 : 0.000002 f-1 : 0.000017 f+2 : 0.000085 f-2 : 0.000002 f+3 : 0.000152 f-3 : -0.000046 5 N s : -0.006121 s : -0.006121 pz : 0.001128 p : -0.023563 px : -0.024902 py : 0.000210 dz2 : -0.000265 d : 0.006782 dxz : 0.000713 dyz : -0.000183 dx2y2 : 0.000907 dxy : 0.005610 f0 : 0.000042 f : 0.000250 f+1 : 0.000018 f-1 : 0.000003 f+2 : 0.000088 f-2 : 0.000000 f+3 : -0.000055 f-3 : 0.000154 6 N s : -0.005223 s : -0.005223 pz : 0.000537 p : -0.022892 px : 0.000227 py : -0.023655 dz2 : -0.000253 d : 0.007313 dxz : -0.000201 dyz : 0.001123 dx2y2 : 0.000935 dxy : 0.005709 f0 : 0.000035 f : 0.000263 f+1 : 0.000003 f-1 : 0.000019 f+2 : 0.000097 f-2 : 0.000002 f+3 : 0.000158 f-3 : -0.000051 7 O s : 0.007897 s : 0.007897 pz : -0.055001 p : 0.511327 px : 0.266762 py : 0.299565 dz2 : 0.000526 d : 0.008850 dxz : 0.004070 dyz : 0.003885 dx2y2 : 0.000020 dxy : 0.000349 f0 : 0.000008 f : 0.000695 f+1 : 0.000321 f-1 : 0.000309 f+2 : 0.000005 f-2 : 0.000052 f+3 : 0.000000 f-3 : -0.000000 8 C s : -0.000053 s : -0.000053 pz : -0.002881 p : -0.001806 px : 0.000435 py : 0.000640 dz2 : -0.000011 d : -0.000514 dxz : 0.000016 dyz : 0.000032 dx2y2 : -0.000541 dxy : -0.000011 9 C s : -0.000070 s : -0.000070 pz : -0.002972 p : -0.002013 px : 0.000373 py : 0.000587 dz2 : -0.000009 d : -0.000510 dxz : 0.000018 dyz : 0.000034 dx2y2 : -0.000547 dxy : -0.000006 10 C s : -0.000122 s : -0.000122 pz : -0.001887 p : -0.002389 px : -0.000254 py : -0.000248 dz2 : 0.000005 d : -0.000122 dxz : -0.000078 dyz : -0.000083 dx2y2 : -0.000042 dxy : 0.000077 11 C s : -0.000064 s : -0.000064 pz : -0.002646 p : -0.001583 px : 0.000657 py : 0.000406 dz2 : -0.000001 d : -0.000493 dxz : 0.000017 dyz : 0.000018 dx2y2 : -0.000524 dxy : -0.000003 12 C s : -0.000063 s : -0.000063 pz : -0.002649 p : -0.001592 px : 0.000661 py : 0.000396 dz2 : -0.000001 d : -0.000494 dxz : 0.000017 dyz : 0.000017 dx2y2 : -0.000523 dxy : -0.000003 13 C s : -0.000124 s : -0.000124 pz : -0.001976 p : -0.002484 px : -0.000254 py : -0.000254 dz2 : 0.000006 d : -0.000120 dxz : -0.000077 dyz : -0.000085 dx2y2 : -0.000042 dxy : 0.000077 14 C s : -0.000052 s : -0.000052 pz : -0.002864 p : -0.001800 px : 0.000431 py : 0.000633 dz2 : -0.000010 d : -0.000519 dxz : 0.000017 dyz : 0.000028 dx2y2 : -0.000546 dxy : -0.000009 15 C s : -0.000069 s : -0.000069 pz : -0.002963 p : -0.001992 px : 0.000370 py : 0.000602 dz2 : -0.000008 d : -0.000514 dxz : 0.000016 dyz : 0.000035 dx2y2 : -0.000547 dxy : -0.000009 16 C s : -0.000107 s : -0.000107 pz : -0.001554 p : -0.002023 px : -0.000235 py : -0.000235 dz2 : 0.000004 d : -0.000134 dxz : -0.000086 dyz : -0.000084 dx2y2 : -0.000042 dxy : 0.000074 17 C s : -0.000079 s : -0.000079 pz : -0.003041 p : -0.002008 px : 0.000626 py : 0.000408 dz2 : -0.000000 d : -0.000432 dxz : 0.000041 dyz : 0.000020 dx2y2 : -0.000494 dxy : 0.000001 18 C s : -0.000081 s : -0.000081 pz : -0.003032 p : -0.002013 px : 0.000633 py : 0.000386 dz2 : 0.000001 d : -0.000433 dxz : 0.000042 dyz : 0.000019 dx2y2 : -0.000495 dxy : -0.000000 19 C s : -0.000106 s : -0.000106 pz : -0.001558 p : -0.002026 px : -0.000234 py : -0.000234 dz2 : 0.000004 d : -0.000133 dxz : -0.000085 dyz : -0.000085 dx2y2 : -0.000042 dxy : 0.000074 20 C s : -0.000322 s : -0.000322 pz : -0.000782 p : -0.001737 px : -0.000874 py : -0.000081 dz2 : -0.000004 d : -0.000080 dxz : -0.000053 dyz : -0.000040 dx2y2 : -0.000016 dxy : 0.000034 21 C s : -0.000323 s : -0.000323 pz : -0.000900 p : -0.001820 px : -0.000850 py : -0.000070 dz2 : -0.000003 d : -0.000073 dxz : -0.000053 dyz : -0.000036 dx2y2 : -0.000016 dxy : 0.000036 22 C s : -0.000287 s : -0.000287 pz : -0.000565 p : -0.001483 px : -0.000072 py : -0.000846 dz2 : -0.000005 d : -0.000059 dxz : -0.000033 dyz : -0.000047 dx2y2 : -0.000011 dxy : 0.000037 23 C s : -0.000287 s : -0.000287 pz : -0.000548 p : -0.001461 px : -0.000064 py : -0.000850 dz2 : -0.000004 d : -0.000059 dxz : -0.000033 dyz : -0.000047 dx2y2 : -0.000012 dxy : 0.000037 24 C s : -0.000326 s : -0.000326 pz : -0.000888 p : -0.001825 px : -0.000862 py : -0.000075 dz2 : -0.000003 d : -0.000072 dxz : -0.000052 dyz : -0.000037 dx2y2 : -0.000015 dxy : 0.000035 25 C s : -0.000322 s : -0.000322 pz : -0.000773 p : -0.001733 px : -0.000883 py : -0.000077 dz2 : -0.000004 d : -0.000079 dxz : -0.000054 dyz : -0.000040 dx2y2 : -0.000017 dxy : 0.000035 26 C s : -0.000277 s : -0.000277 pz : -0.000857 p : -0.001698 px : -0.000064 py : -0.000778 dz2 : -0.000003 d : -0.000071 dxz : -0.000039 dyz : -0.000056 dx2y2 : -0.000008 dxy : 0.000036 27 C s : -0.000279 s : -0.000279 pz : -0.000871 p : -0.001726 px : -0.000069 py : -0.000787 dz2 : -0.000003 d : -0.000070 dxz : -0.000038 dyz : -0.000057 dx2y2 : -0.000009 dxy : 0.000037 28 H s : -0.000009 s : -0.000009 29 H s : 0.000007 s : 0.000007 30 H s : 0.000008 s : 0.000008 31 H s : 0.000006 s : 0.000006 32 H s : 0.000005 s : 0.000005 33 H s : -0.000007 s : -0.000007 34 H s : 0.000030 s : 0.000030 35 H s : 0.000027 s : 0.000027 36 C s : 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p : -0.000000 px : -0.000001 py : -0.000000 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 59 C s : -0.000009 s : -0.000009 pz : -0.000006 p : -0.000013 px : -0.000013 py : 0.000006 dz2 : 0.000005 d : 0.000007 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000000 dxy : -0.000000 60 F s : 0.000001 s : 0.000001 pz : 0.000005 p : 0.000006 px : 0.000000 py : 0.000001 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 61 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 62 F s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 63 F s : 0.000002 s : 0.000002 pz : 0.000004 p : 0.000008 px : 0.000002 py : 0.000002 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 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px : 0.000000 py : 0.000001 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 70 F s : 0.000003 s : 0.000003 pz : 0.000004 p : 0.000011 px : 0.000004 py : 0.000003 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 71 F s : 0.000001 s : 0.000001 pz : 0.000002 p : 0.000003 px : 0.000000 py : 0.000001 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 72 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 73 F s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 74 F s : 0.000001 s : 0.000001 pz : 0.000005 p : 0.000005 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 75 F s : 0.000003 s : 0.000003 pz : 0.000004 p : 0.000011 px : 0.000004 py : 0.000003 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 76 N s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 77 F s : 0.000001 s : 0.000001 pz : 0.000002 p : 0.000003 px : 0.000000 py : 0.000001 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 78 F s : 0.000001 s : 0.000001 pz : 0.000005 p : 0.000005 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 79 F s : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 80 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 81 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 82 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 83 H s : 0.000000 s : 0.000000 84 H s : -0.000000 s : -0.000000 85 H s : 0.000000 s : 0.000000 86 H s : 0.000000 s : 0.000000 87 H s : 0.000000 s : 0.000000 88 H s : 0.000000 s : 0.000000 89 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 90 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 91 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 92 H s : 0.000000 s : 0.000000 93 H s : 0.000000 s : 0.000000 94 H s : 0.000000 s : 0.000000 95 H s : 0.000000 s : 0.000000 96 H s : 0.000000 s : 0.000000 97 H s : 0.000000 s : 0.000000 98 H s : 0.000000 s : 0.000000 99 H s : -0.000000 s : -0.000000 100 H s : 0.000000 s : 0.000000 101 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 102 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 103 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 104 H s : 0.000000 s : 0.000000 105 H s : 0.000000 s : 0.000000 106 H s : 0.000000 s : 0.000000 107 H s : 0.000000 s : 0.000000 108 H s : 0.000000 s : 0.000000 109 H s : 0.000000 s : 0.000000 110 H s : 0.000000 s : 0.000000 111 H s : -0.000000 s : -0.000000 112 H s : 0.000000 s : 0.000000 113 H s : 0.000000 s : 0.000000 114 H s : 0.000000 s : 0.000000 115 H s : 0.000000 s : 0.000000 116 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 117 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 118 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 119 H s : 0.000000 s : 0.000000 120 H s : -0.000000 s : -0.000000 121 H s : 0.000000 s : 0.000000 122 H s : 0.000000 s : 0.000000 123 H s : 0.000000 s : 0.000000 124 H s : 0.000000 s : 0.000000 125 H s : 0.000000 s : 0.000000 126 H s : 0.000000 s : 0.000000 127 H s : 0.000000 s : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Mn 25.1463 25.0000 -0.1463 7.6809 5.6282 2.0527 1 O 8.7068 8.0000 -0.7068 1.8174 1.8136 0.0038 2 H 0.7092 1.0000 0.2908 0.9323 0.9323 0.0000 3 N 7.2860 7.0000 -0.2860 3.0288 3.0267 0.0020 4 N 7.3501 7.0000 -0.3501 3.0553 3.0535 0.0018 5 N 7.2837 7.0000 -0.2837 3.0330 3.0310 0.0021 6 N 7.3069 7.0000 -0.3069 3.0954 3.0935 0.0020 7 O 8.5572 8.0000 -0.5572 2.1589 1.9668 0.1921 8 C 5.7408 6.0000 0.2592 3.9151 3.9151 0.0000 9 C 5.7408 6.0000 0.2592 3.9100 3.9099 0.0000 10 C 5.9665 6.0000 0.0335 3.6123 3.6123 0.0000 11 C 5.7495 6.0000 0.2505 3.9238 3.9238 0.0000 12 C 5.7486 6.0000 0.2514 3.9214 3.9214 0.0000 13 C 5.9668 6.0000 0.0332 3.6130 3.6130 0.0000 14 C 5.7411 6.0000 0.2589 3.9141 3.9140 0.0000 15 C 5.7415 6.0000 0.2585 3.9104 3.9104 0.0000 16 C 5.9692 6.0000 0.0308 3.6186 3.6186 0.0000 17 C 5.7403 6.0000 0.2597 3.9151 3.9151 0.0000 18 C 5.7382 6.0000 0.2618 3.9108 3.9108 0.0000 19 C 5.9698 6.0000 0.0302 3.6193 3.6193 0.0000 20 C 6.1091 6.0000 -0.1091 3.6635 3.6635 0.0000 21 C 6.1108 6.0000 -0.1108 3.6621 3.6621 0.0000 22 C 6.1128 6.0000 -0.1128 3.6688 3.6688 0.0000 23 C 6.1133 6.0000 -0.1133 3.6690 3.6690 0.0000 24 C 6.1120 6.0000 -0.1120 3.6622 3.6622 0.0000 25 C 6.1087 6.0000 -0.1087 3.6637 3.6637 0.0000 26 C 6.1111 6.0000 -0.1111 3.6625 3.6625 0.0000 27 C 6.1107 6.0000 -0.1107 3.6624 3.6624 0.0000 28 H 0.8996 1.0000 0.1004 0.9622 0.9622 -0.0000 29 H 0.8998 1.0000 0.1002 0.9617 0.9617 0.0000 30 H 0.8984 1.0000 0.1016 0.9626 0.9626 0.0000 31 H 0.8982 1.0000 0.1018 0.9626 0.9626 0.0000 32 H 0.8989 1.0000 0.1011 0.9615 0.9615 0.0000 33 H 0.8994 1.0000 0.1006 0.9621 0.9621 -0.0000 34 H 0.8987 1.0000 0.1013 0.9622 0.9622 0.0000 35 H 0.8986 1.0000 0.1014 0.9621 0.9621 0.0000 36 C 6.3922 6.0000 -0.3922 3.8576 3.8576 0.0000 37 C 5.7084 6.0000 0.2916 3.8877 3.8877 0.0000 38 C 5.7592 6.0000 0.2408 3.8403 3.8403 0.0000 39 C 6.0233 6.0000 -0.0233 3.6839 3.6839 0.0000 40 C 5.7536 6.0000 0.2464 3.8915 3.8915 0.0000 41 C 5.7071 6.0000 0.2929 3.8970 3.8970 0.0000 42 C 6.3920 6.0000 -0.3920 3.8578 3.8578 0.0000 43 C 5.7089 6.0000 0.2911 3.8877 3.8877 0.0000 44 C 5.7071 6.0000 0.2929 3.8965 3.8965 0.0000 45 C 5.7537 6.0000 0.2463 3.8919 3.8919 0.0000 46 C 6.0235 6.0000 -0.0235 3.6840 3.6840 0.0000 47 C 5.7588 6.0000 0.2412 3.8401 3.8401 0.0000 48 C 6.3725 6.0000 -0.3725 3.8553 3.8553 0.0000 49 C 5.7148 6.0000 0.2852 3.9014 3.9014 0.0000 50 C 5.7544 6.0000 0.2456 3.8908 3.8908 0.0000 51 C 6.0256 6.0000 -0.0256 3.6830 3.6830 0.0000 52 C 5.7567 6.0000 0.2433 3.8432 3.8432 0.0000 53 C 5.7198 6.0000 0.2802 3.8927 3.8927 0.0000 54 C 6.3759 6.0000 -0.3759 3.8561 3.8561 0.0000 55 C 5.7133 6.0000 0.2867 3.9012 3.9012 0.0000 56 C 5.7541 6.0000 0.2459 3.8903 3.8903 0.0000 57 C 6.0268 6.0000 -0.0268 3.6829 3.6829 0.0000 58 C 5.7581 6.0000 0.2419 3.8429 3.8429 0.0000 59 C 5.7178 6.0000 0.2822 3.8912 3.8912 0.0000 60 F 9.1456 9.0000 -0.1456 1.2571 1.2571 0.0000 61 N 7.3726 7.0000 -0.3726 3.6203 3.6203 0.0000 62 F 9.1480 9.0000 -0.1480 1.2494 1.2494 0.0000 63 F 9.1466 9.0000 -0.1466 1.2538 1.2538 0.0000 64 F 9.1461 9.0000 -0.1461 1.2490 1.2490 0.0000 65 F 9.1468 9.0000 -0.1468 1.2533 1.2533 0.0000 66 F 9.1463 9.0000 -0.1463 1.2487 1.2487 0.0000 67 N 7.3730 7.0000 -0.3730 3.6208 3.6208 0.0000 68 F 9.1481 9.0000 -0.1481 1.2493 1.2493 0.0000 69 F 9.1460 9.0000 -0.1460 1.2567 1.2567 0.0000 70 F 9.1470 9.0000 -0.1470 1.2530 1.2530 0.0000 71 F 9.1455 9.0000 -0.1455 1.2497 1.2497 0.0000 72 N 7.3730 7.0000 -0.3730 3.6234 3.6234 0.0000 73 F 9.1485 9.0000 -0.1485 1.2481 1.2481 0.0000 74 F 9.1448 9.0000 -0.1448 1.2587 1.2587 0.0000 75 F 9.1469 9.0000 -0.1469 1.2531 1.2531 0.0000 76 N 7.3731 7.0000 -0.3731 3.6234 3.6234 0.0000 77 F 9.1455 9.0000 -0.1455 1.2497 1.2497 0.0000 78 F 9.1448 9.0000 -0.1448 1.2587 1.2587 0.0000 79 F 9.1485 9.0000 -0.1485 1.2480 1.2480 0.0000 80 C 6.2193 6.0000 -0.2193 3.7479 3.7479 -0.0000 81 C 6.2247 6.0000 -0.2247 3.6967 3.6967 0.0000 82 C 6.2278 6.0000 -0.2278 3.6945 3.6945 0.0000 83 H 0.8041 1.0000 0.1959 0.9524 0.9524 0.0000 84 H 0.8032 1.0000 0.1968 0.9491 0.9491 -0.0000 85 H 0.8032 1.0000 0.1968 0.9532 0.9532 -0.0000 86 H 0.8032 1.0000 0.1968 0.9491 0.9491 0.0000 87 H 0.7965 1.0000 0.2035 0.9611 0.9611 0.0000 88 H 0.8045 1.0000 0.1955 0.9531 0.9531 0.0000 89 C 6.2203 6.0000 -0.2203 3.7475 3.7475 -0.0000 90 C 6.2275 6.0000 -0.2275 3.6975 3.6975 0.0000 91 C 6.2281 6.0000 -0.2281 3.6972 3.6972 0.0000 92 H 0.8040 1.0000 0.1960 0.9495 0.9495 0.0000 93 H 0.7951 1.0000 0.2049 0.9599 0.9599 0.0000 94 H 0.8018 1.0000 0.1982 0.9513 0.9513 0.0000 95 H 0.8037 1.0000 0.1963 0.9493 0.9493 0.0000 96 H 0.8017 1.0000 0.1983 0.9513 0.9513 0.0000 97 H 0.7950 1.0000 0.2050 0.9598 0.9598 0.0000 98 H 0.8036 1.0000 0.1964 0.9528 0.9528 0.0000 99 H 0.8029 1.0000 0.1971 0.9492 0.9492 0.0000 100 H 0.8034 1.0000 0.1966 0.9524 0.9524 0.0000 101 C 6.2207 6.0000 -0.2207 3.7475 3.7475 0.0000 102 C 6.2281 6.0000 -0.2281 3.6974 3.6974 0.0000 103 C 6.2274 6.0000 -0.2274 3.6974 3.6974 0.0000 104 H 0.8038 1.0000 0.1962 0.9494 0.9494 0.0000 105 H 0.8018 1.0000 0.1982 0.9514 0.9514 0.0000 106 H 0.7951 1.0000 0.2049 0.9599 0.9599 0.0000 107 H 0.8036 1.0000 0.1964 0.9493 0.9493 0.0000 108 H 0.7950 1.0000 0.2050 0.9598 0.9598 0.0000 109 H 0.8020 1.0000 0.1980 0.9514 0.9514 0.0000 110 H 0.8034 1.0000 0.1966 0.9525 0.9525 0.0000 111 H 0.8025 1.0000 0.1975 0.9490 0.9490 -0.0000 112 H 0.8036 1.0000 0.1964 0.9527 0.9527 0.0000 113 H 0.8028 1.0000 0.1972 0.9489 0.9489 -0.0000 114 H 0.8012 1.0000 0.1988 0.9506 0.9506 0.0000 115 H 0.7959 1.0000 0.2041 0.9599 0.9599 -0.0000 116 C 6.2188 6.0000 -0.2188 3.7478 3.7478 -0.0000 117 C 6.2279 6.0000 -0.2279 3.6943 3.6943 0.0000 118 C 6.2257 6.0000 -0.2257 3.6966 3.6966 0.0000 119 H 0.8033 1.0000 0.1967 0.9532 0.9532 -0.0000 120 H 0.8033 1.0000 0.1967 0.9491 0.9491 0.0000 121 H 0.8041 1.0000 0.1959 0.9524 0.9524 0.0000 122 H 0.8027 1.0000 0.1973 0.9489 0.9489 0.0000 123 H 0.7960 1.0000 0.2040 0.9600 0.9600 -0.0000 124 H 0.8009 1.0000 0.1991 0.9505 0.9505 0.0000 125 H 0.8030 1.0000 0.1970 0.9490 0.9490 -0.0000 126 H 0.8040 1.0000 0.1960 0.9530 0.9530 0.0000 127 H 0.7963 1.0000 0.2037 0.9608 0.9608 0.0000 Mayer bond orders larger than 0.1 B( 0-Mn, 1-O ) : 1.0219 B( 0-Mn, 3-N ) : 0.5907 B( 0-Mn, 4-N ) : 0.6035 B( 0-Mn, 5-N ) : 0.5923 B( 0-Mn, 6-N ) : 0.6212 B( 0-Mn, 7-O ) : 2.0272 B( 1-O , 2-H ) : 0.9096 B( 1-O , 7-O ) : 0.1010 B( 3-N , 8-C ) : 1.2179 B( 3-N , 9-C ) : 1.2057 B( 4-N , 17-C ) : 1.2016 B( 4-N , 18-C ) : 1.1995 B( 5-N , 14-C ) : 1.2196 B( 5-N , 15-C ) : 1.2055 B( 6-N , 11-C ) : 1.2074 B( 6-N , 12-C ) : 1.2077 B( 8-C , 10-C ) : 1.2587 B( 8-C , 21-C ) : 1.1362 B( 9-C , 19-C ) : 1.2630 B( 9-C , 20-C ) : 1.1388 B( 10-C , 11-C ) : 1.2689 B( 10-C , 54-C ) : 0.9642 B( 11-C , 22-C ) : 1.1414 B( 12-C , 13-C ) : 1.2681 B( 12-C , 23-C ) : 1.1412 B( 13-C , 14-C ) : 1.2594 B( 13-C , 48-C ) : 0.9638 B( 14-C , 24-C ) : 1.1354 B( 15-C , 16-C ) : 1.2626 B( 15-C , 25-C ) : 1.1385 B( 16-C , 17-C ) : 1.2650 B( 16-C , 42-C ) : 0.9745 B( 17-C , 26-C ) : 1.1464 B( 18-C , 19-C ) : 1.2646 B( 18-C , 27-C ) : 1.1461 B( 19-C , 36-C ) : 0.9744 B( 20-C , 21-C ) : 1.4817 B( 20-C , 28-H ) : 0.9709 B( 21-C , 29-H ) : 0.9688 B( 22-C , 23-C ) : 1.4804 B( 22-C , 30-H ) : 0.9699 B( 23-C , 31-H ) : 0.9699 B( 24-C , 25-C ) : 1.4821 B( 24-C , 32-H ) : 0.9689 B( 25-C , 33-H ) : 0.9708 B( 26-C , 27-C ) : 1.4719 B( 26-C , 34-H ) : 0.9710 B( 27-C , 35-H ) : 0.9709 B( 36-C , 37-C ) : 1.3268 B( 36-C , 39-C ) : 0.1178 B( 36-C , 41-C ) : 1.3525 B( 37-C , 38-C ) : 1.2705 B( 37-C , 78-F ) : 1.1935 B( 38-C , 39-C ) : 1.3107 B( 38-C , 79-F ) : 1.1300 B( 39-C , 40-C ) : 1.3428 B( 39-C , 76-N ) : 0.8761 B( 40-C , 41-C ) : 1.2638 B( 40-C , 77-F ) : 1.1431 B( 41-C , 75-F ) : 1.1759 B( 42-C , 43-C ) : 1.3269 B( 42-C , 44-C ) : 1.3523 B( 42-C , 46-C ) : 0.1178 B( 43-C , 47-C ) : 1.2701 B( 43-C , 74-F ) : 1.1936 B( 44-C , 45-C ) : 1.2641 B( 44-C , 70-F ) : 1.1755 B( 45-C , 46-C ) : 1.3428 B( 45-C , 71-F ) : 1.1431 B( 46-C , 47-C ) : 1.3107 B( 46-C , 72-N ) : 0.8762 B( 47-C , 73-F ) : 1.1302 B( 48-C , 49-C ) : 1.3558 B( 48-C , 51-C ) : 0.1162 B( 48-C , 53-C ) : 1.3301 B( 49-C , 50-C ) : 1.2598 B( 49-C , 65-F ) : 1.1755 B( 50-C , 51-C ) : 1.3460 B( 50-C , 66-F ) : 1.1434 B( 51-C , 52-C ) : 1.3086 B( 51-C , 67-N ) : 0.8761 B( 52-C , 53-C ) : 1.2724 B( 52-C , 68-F ) : 1.1328 B( 53-C , 69-F ) : 1.1869 B( 54-C , 55-C ) : 1.3557 B( 54-C , 57-C ) : 0.1162 B( 54-C , 59-C ) : 1.3297 B( 55-C , 56-C ) : 1.2594 B( 55-C , 63-F ) : 1.1766 B( 56-C , 57-C ) : 1.3458 B( 56-C , 64-F ) : 1.1436 B( 57-C , 58-C ) : 1.3085 B( 57-C , 61-N ) : 0.8762 B( 58-C , 59-C ) : 1.2726 B( 58-C , 62-F ) : 1.1328 B( 59-C , 60-F ) : 1.1873 B( 61-N ,116-C ) : 0.9123 B( 61-N ,117-C ) : 0.8825 B( 61-N ,118-C ) : 0.8836 B( 67-N , 80-C ) : 0.9124 B( 67-N , 81-C ) : 0.8837 B( 67-N , 82-C ) : 0.8827 B( 72-N ,101-C ) : 0.9115 B( 72-N ,102-C ) : 0.8845 B( 72-N ,103-C ) : 0.8844 B( 76-N , 89-C ) : 0.9115 B( 76-N , 90-C ) : 0.8846 B( 76-N , 91-C ) : 0.8844 B( 80-C , 83-H ) : 0.9288 B( 80-C , 84-H ) : 0.9236 B( 80-C , 85-H ) : 0.9272 B( 81-C , 86-H ) : 0.9300 B( 81-C , 87-H ) : 0.9204 B( 81-C , 88-H ) : 0.9302 B( 82-C ,113-H ) : 0.9296 B( 82-C ,114-H ) : 0.9295 B( 82-C ,115-H ) : 0.9222 B( 89-C , 98-H ) : 0.9279 B( 89-C , 99-H ) : 0.9238 B( 89-C ,100-H ) : 0.9281 B( 90-C , 92-H ) : 0.9295 B( 90-C , 93-H ) : 0.9208 B( 90-C , 94-H ) : 0.9295 B( 91-C , 95-H ) : 0.9294 B( 91-C , 96-H ) : 0.9296 B( 91-C , 97-H ) : 0.9206 B(101-C ,110-H ) : 0.9281 B(101-C ,111-H ) : 0.9236 B(101-C ,112-H ) : 0.9278 B(102-C ,107-H ) : 0.9294 B(102-C ,108-H ) : 0.9206 B(102-C ,109-H ) : 0.9296 B(103-C ,104-H ) : 0.9295 B(103-C ,105-H ) : 0.9296 B(103-C ,106-H ) : 0.9209 B(116-C ,119-H ) : 0.9273 B(116-C ,120-H ) : 0.9236 B(116-C ,121-H ) : 0.9287 B(117-C ,122-H ) : 0.9296 B(117-C ,123-H ) : 0.9222 B(117-C ,124-H ) : 0.9295 B(118-C ,125-H ) : 0.9299 B(118-C ,126-H ) : 0.9301 B(118-C ,127-H ) : 0.9204 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 3 min 14 sec Total time .... 194.366 sec Sum of individual times .... 184.383 sec ( 94.9%) Fock matrix formation .... 163.605 sec ( 84.2%) Split-RI-J .... 17.904 sec ( 10.9% of F) Chain of spheres X .... 128.637 sec ( 78.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 5.859 sec ( 3.6% of F) Basis function eval. .... 0.703 sec ( 12.0% of XC) Density eval. .... 1.605 sec ( 27.4% of XC) XC-Functional eval. .... 0.074 sec ( 1.3% of XC) XC-Potential eval. .... 1.764 sec ( 30.1% of XC) Diagonalization .... 1.136 sec ( 0.6%) Density matrix formation .... 0.459 sec ( 0.2%) Population analysis .... 2.510 sec ( 1.3%) Initial guess .... 2.873 sec ( 1.5%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 2.536 sec ( 1.3%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 2.128 sec ( 1.1%) Grid generation .... 11.673 sec ( 6.0%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -5486.349576012234 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 017_Freq_OH.gbw Electron density file ... 017_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.004173, -0.003928 0.081055) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.01010 -2.97385 5.49953 Nuclear contribution : 0.01141 4.28629 -7.88451 ----------------------------------------- Total Dipole Moment : 0.02151 1.31244 -2.38498 ----------------------------------------- Magnitude (a.u.) : 2.72233 Magnitude (Debye) : 6.91962 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000636 0.000595 0.000335 Rotational constants in MHz : 19.059080 17.822736 10.053704 Dipole components along the rotational axes: x,y,z [a.u.] : 0.027155 1.356250 -2.360285 x,y,z [Debye]: 0.069022 3.447315 -5.999368 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF HESSIAN ------------------------------------------------------------------------------- Hessian of the Kohn-Sham DFT energy: Kohn-Sham wavefunction type ... UKS Hartree-Fock exchange scaling ... 0.116 Number of operators ... 2 Number of atoms ... 128 Basis set dimensions ... 1408 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk XC-Kernel on the grid ... found on disk Building xc-kernel on the final grid ... done ( 0.5 sec) done ( 1.9 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 3143.8 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 17.6 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 8): done ( 2.2 sec) IBatch 2 (of 8): done ( 69.7 sec) IBatch 3 (of 8): done ( 67.8 sec) IBatch 4 (of 8): done ( 66.8 sec) IBatch 5 (of 8): done ( 63.3 sec) IBatch 6 (of 8): done ( 68.0 sec) IBatch 7 (of 8): done ( 54.3 sec) IBatch 8 (of 8): done ( 52.0 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 55.3 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 8): IBatch 2 (of 8): IBatch 3 (of 8): IBatch 4 (of 8): IBatch 5 (of 8): IBatch 6 (of 8): IBatch 7 (of 8): IBatch 8 (of 8): done ( 32.2 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 92.9 sec) Calculating energy weighted overlap derivatives ... done ( 21.6 sec) Two electron integral derivatives (RI) ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 838.7 sec) Exchange-correlation integral derivatives ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 508.5 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 187.5 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 8): IBatch 2 (of 8): IBatch 3 (of 8): IBatch 4 (of 8): IBatch 5 (of 8): IBatch 6 (of 8): IBatch 7 (of 8): IBatch 8 (of 8): done ( 4211.9 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 45.0 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 4.6 sec) Transforming and finalizing RHSs ... done ( 541.0 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.274125050780 CP-SCF ITERATION 2: 0.015449907738 CP-SCF ITERATION 3: 0.008544897307 CP-SCF ITERATION 4: 0.001651443345 CP-SCF ITERATION 5: 0.000482934875 CP-SCF ITERATION 6: 0.000135217188 CP-SCF ITERATION 7: 0.000017471219 CP-SCF ITERATION 8: 0.000006689355 CP-SCF ITERATION 9: 0.000001374972 CP-SCF ITERATION 10: 0.000000197818 CP-SCF ITERATION 11: 0.000000033492 CP-SCF ITERATION 12: 0.000000009954 IBatch 2 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.016769824546 CP-SCF ITERATION 2: 0.002223361651 CP-SCF ITERATION 3: 0.000528491895 CP-SCF ITERATION 4: 0.000101746140 CP-SCF ITERATION 5: 0.000016186750 CP-SCF ITERATION 6: 0.000004384604 CP-SCF ITERATION 7: 0.000001334389 CP-SCF ITERATION 8: 0.000000588777 CP-SCF ITERATION 9: 0.000000135855 CP-SCF ITERATION 10: 0.000000022537 CP-SCF ITERATION 11: 0.000000009804 IBatch 3 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.014243350698 CP-SCF ITERATION 2: 0.000703689256 CP-SCF ITERATION 3: 0.000438002153 CP-SCF ITERATION 4: 0.000091782497 CP-SCF ITERATION 5: 0.000011454009 CP-SCF ITERATION 6: 0.000002273476 CP-SCF ITERATION 7: 0.000000160113 CP-SCF ITERATION 8: 0.000000033759 CP-SCF ITERATION 9: 0.000000009777 IBatch 4 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001522607705 CP-SCF ITERATION 2: 0.000207230948 CP-SCF ITERATION 3: 0.000131538115 CP-SCF ITERATION 4: 0.000012082515 CP-SCF ITERATION 5: 0.000001310411 CP-SCF ITERATION 6: 0.000000209847 CP-SCF ITERATION 7: 0.000000025745 CP-SCF ITERATION 8: 0.000000009994 IBatch 5 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.000420898839 CP-SCF ITERATION 2: 0.000091850006 CP-SCF ITERATION 3: 0.000007735949 CP-SCF ITERATION 4: 0.000002246337 CP-SCF ITERATION 5: 0.000000600732 CP-SCF ITERATION 6: 0.000000045822 CP-SCF ITERATION 7: 0.000000009636 IBatch 6 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.000426761128 CP-SCF ITERATION 2: 0.000090546457 CP-SCF ITERATION 3: 0.000007551100 CP-SCF ITERATION 4: 0.000002240222 CP-SCF ITERATION 5: 0.000000655080 CP-SCF ITERATION 6: 0.000000044607 CP-SCF ITERATION 7: 0.000000009829 ... done ( 32998.4 sec) Forming perturbed density Hessian contributions ... done ( 86.7 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.1 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 60.4 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 3.8 sec) 2nd integral derivative contribs (RI) ... done ( 2481.4 sec) Exchange-correlation Hessian ... done ( 165.9 sec) Dipol derivatives ... done ( 262.8 sec) Total SCF Hessian time: 0 days 13 hours 18 min 58 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 15750.8 MB ----------------------- VIBRATIONAL FREQUENCIES ----------------------- Scaling factor for frequencies = 1.000000000 (already applied!) 0: 0.00 cm**-1 1: 0.00 cm**-1 2: 0.00 cm**-1 3: 0.00 cm**-1 4: 0.00 cm**-1 5: 0.00 cm**-1 6: -38.51 cm**-1 ***imaginary mode*** 7: -37.74 cm**-1 ***imaginary mode*** 8: -37.10 cm**-1 ***imaginary mode*** 9: -36.00 cm**-1 ***imaginary mode*** 10: -23.83 cm**-1 ***imaginary mode*** 11: -22.88 cm**-1 ***imaginary mode*** 12: -21.24 cm**-1 ***imaginary mode*** 13: -20.22 cm**-1 ***imaginary mode*** 14: -7.66 cm**-1 ***imaginary mode*** 15: -2.70 cm**-1 ***imaginary mode*** 16: 2.65 cm**-1 17: 10.69 cm**-1 18: 38.78 cm**-1 19: 39.66 cm**-1 20: 44.61 cm**-1 21: 44.92 cm**-1 22: 45.45 cm**-1 23: 45.85 cm**-1 24: 54.44 cm**-1 25: 57.83 cm**-1 26: 58.47 cm**-1 27: 70.85 cm**-1 28: 84.62 cm**-1 29: 96.06 cm**-1 30: 97.32 cm**-1 31: 98.47 cm**-1 32: 111.97 cm**-1 33: 121.36 cm**-1 34: 122.06 cm**-1 35: 123.65 cm**-1 36: 123.91 cm**-1 37: 127.41 cm**-1 38: 129.96 cm**-1 39: 130.11 cm**-1 40: 130.91 cm**-1 41: 131.53 cm**-1 42: 133.49 cm**-1 43: 138.14 cm**-1 44: 142.84 cm**-1 45: 155.04 cm**-1 46: 160.21 cm**-1 47: 161.76 cm**-1 48: 164.76 cm**-1 49: 168.81 cm**-1 50: 177.32 cm**-1 51: 193.66 cm**-1 52: 203.10 cm**-1 53: 211.01 cm**-1 54: 212.09 cm**-1 55: 212.85 cm**-1 56: 213.83 cm**-1 57: 239.38 cm**-1 58: 240.64 cm**-1 59: 243.06 cm**-1 60: 244.74 cm**-1 61: 245.00 cm**-1 62: 245.94 cm**-1 63: 247.55 cm**-1 64: 248.83 cm**-1 65: 251.97 cm**-1 66: 264.81 cm**-1 67: 266.35 cm**-1 68: 269.07 cm**-1 69: 273.28 cm**-1 70: 274.79 cm**-1 71: 275.49 cm**-1 72: 275.71 cm**-1 73: 279.28 cm**-1 74: 286.67 cm**-1 75: 295.97 cm**-1 76: 299.90 cm**-1 77: 300.49 cm**-1 78: 302.58 cm**-1 79: 304.22 cm**-1 80: 304.67 cm**-1 81: 305.64 cm**-1 82: 307.37 cm**-1 83: 312.79 cm**-1 84: 313.30 cm**-1 85: 314.19 cm**-1 86: 315.42 cm**-1 87: 316.64 cm**-1 88: 321.19 cm**-1 89: 321.76 cm**-1 90: 323.21 cm**-1 91: 331.40 cm**-1 92: 336.73 cm**-1 93: 366.62 cm**-1 94: 368.11 cm**-1 95: 368.95 cm**-1 96: 370.73 cm**-1 97: 371.02 cm**-1 98: 380.09 cm**-1 99: 380.49 cm**-1 100: 385.39 cm**-1 101: 386.20 cm**-1 102: 388.95 cm**-1 103: 390.10 cm**-1 104: 392.81 cm**-1 105: 393.08 cm**-1 106: 396.56 cm**-1 107: 396.71 cm**-1 108: 404.92 cm**-1 109: 405.19 cm**-1 110: 424.11 cm**-1 111: 425.39 cm**-1 112: 428.38 cm**-1 113: 432.32 cm**-1 114: 433.06 cm**-1 115: 441.42 cm**-1 116: 441.64 cm**-1 117: 441.95 cm**-1 118: 442.06 cm**-1 119: 444.30 cm**-1 120: 446.19 cm**-1 121: 446.98 cm**-1 122: 447.37 cm**-1 123: 450.17 cm**-1 124: 460.02 cm**-1 125: 464.36 cm**-1 126: 467.38 cm**-1 127: 468.16 cm**-1 128: 469.34 cm**-1 129: 487.23 cm**-1 130: 499.11 cm**-1 131: 499.60 cm**-1 132: 503.39 cm**-1 133: 513.04 cm**-1 134: 516.69 cm**-1 135: 519.15 cm**-1 136: 525.90 cm**-1 137: 536.34 cm**-1 138: 536.84 cm**-1 139: 536.90 cm**-1 140: 538.08 cm**-1 141: 601.59 cm**-1 142: 601.70 cm**-1 143: 601.78 cm**-1 144: 601.86 cm**-1 145: 664.00 cm**-1 146: 665.33 cm**-1 147: 666.45 cm**-1 148: 668.81 cm**-1 149: 671.13 cm**-1 150: 673.76 cm**-1 151: 677.99 cm**-1 152: 678.03 cm**-1 153: 682.44 cm**-1 154: 683.70 cm**-1 155: 687.71 cm**-1 156: 688.29 cm**-1 157: 691.71 cm**-1 158: 696.25 cm**-1 159: 702.94 cm**-1 160: 709.09 cm**-1 161: 718.18 cm**-1 162: 734.13 cm**-1 163: 734.67 cm**-1 164: 737.11 cm**-1 165: 743.50 cm**-1 166: 752.55 cm**-1 167: 762.37 cm**-1 168: 762.70 cm**-1 169: 776.26 cm**-1 170: 786.55 cm**-1 171: 790.12 cm**-1 172: 791.67 cm**-1 173: 799.70 cm**-1 174: 813.00 cm**-1 175: 813.25 cm**-1 176: 817.51 cm**-1 177: 818.57 cm**-1 178: 818.80 cm**-1 179: 821.78 cm**-1 180: 828.23 cm**-1 181: 830.29 cm**-1 182: 831.39 cm**-1 183: 836.54 cm**-1 184: 841.60 cm**-1 185: 841.78 cm**-1 186: 859.00 cm**-1 187: 919.70 cm**-1 188: 925.68 cm**-1 189: 927.14 cm**-1 190: 928.26 cm**-1 191: 929.62 cm**-1 192: 935.90 cm**-1 193: 936.44 cm**-1 194: 945.85 cm**-1 195: 955.09 cm**-1 196: 955.21 cm**-1 197: 956.31 cm**-1 198: 956.69 cm**-1 199: 959.69 cm**-1 200: 961.69 cm**-1 201: 962.10 cm**-1 202: 967.61 cm**-1 203: 1008.98 cm**-1 204: 1009.12 cm**-1 205: 1011.67 cm**-1 206: 1012.65 cm**-1 207: 1029.27 cm**-1 208: 1034.06 cm**-1 209: 1034.16 cm**-1 210: 1034.79 cm**-1 211: 1035.02 cm**-1 212: 1040.19 cm**-1 213: 1040.23 cm**-1 214: 1047.35 cm**-1 215: 1063.19 cm**-1 216: 1063.28 cm**-1 217: 1063.56 cm**-1 218: 1063.99 cm**-1 219: 1067.87 cm**-1 220: 1069.57 cm**-1 221: 1070.86 cm**-1 222: 1081.38 cm**-1 223: 1127.48 cm**-1 224: 1127.66 cm**-1 225: 1128.28 cm**-1 226: 1128.97 cm**-1 227: 1132.00 cm**-1 228: 1132.60 cm**-1 229: 1132.82 cm**-1 230: 1133.59 cm**-1 231: 1162.18 cm**-1 232: 1171.28 cm**-1 233: 1171.69 cm**-1 234: 1172.95 cm**-1 235: 1198.45 cm**-1 236: 1198.81 cm**-1 237: 1198.98 cm**-1 238: 1199.16 cm**-1 239: 1234.79 cm**-1 240: 1238.60 cm**-1 241: 1238.94 cm**-1 242: 1239.21 cm**-1 243: 1239.34 cm**-1 244: 1246.36 cm**-1 245: 1246.81 cm**-1 246: 1247.65 cm**-1 247: 1247.83 cm**-1 248: 1249.99 cm**-1 249: 1250.77 cm**-1 250: 1281.21 cm**-1 251: 1282.16 cm**-1 252: 1282.76 cm**-1 253: 1285.21 cm**-1 254: 1289.34 cm**-1 255: 1336.21 cm**-1 256: 1336.28 cm**-1 257: 1344.19 cm**-1 258: 1351.22 cm**-1 259: 1357.03 cm**-1 260: 1359.17 cm**-1 261: 1370.83 cm**-1 262: 1373.63 cm**-1 263: 1375.31 cm**-1 264: 1375.34 cm**-1 265: 1378.33 cm**-1 266: 1378.72 cm**-1 267: 1395.51 cm**-1 268: 1397.02 cm**-1 269: 1403.50 cm**-1 270: 1403.93 cm**-1 271: 1404.43 cm**-1 272: 1404.48 cm**-1 273: 1404.71 cm**-1 274: 1404.92 cm**-1 275: 1405.38 cm**-1 276: 1405.42 cm**-1 277: 1408.10 cm**-1 278: 1410.46 cm**-1 279: 1422.36 cm**-1 280: 1422.40 cm**-1 281: 1422.42 cm**-1 282: 1423.10 cm**-1 283: 1434.32 cm**-1 284: 1434.61 cm**-1 285: 1434.74 cm**-1 286: 1435.18 cm**-1 287: 1435.27 cm**-1 288: 1435.58 cm**-1 289: 1436.78 cm**-1 290: 1437.01 cm**-1 291: 1442.58 cm**-1 292: 1442.78 cm**-1 293: 1444.22 cm**-1 294: 1444.79 cm**-1 295: 1450.67 cm**-1 296: 1450.86 cm**-1 297: 1450.91 cm**-1 298: 1451.12 cm**-1 299: 1458.34 cm**-1 300: 1458.83 cm**-1 301: 1459.77 cm**-1 302: 1460.06 cm**-1 303: 1477.99 cm**-1 304: 1478.33 cm**-1 305: 1479.09 cm**-1 306: 1479.52 cm**-1 307: 1481.83 cm**-1 308: 1482.06 cm**-1 309: 1483.29 cm**-1 310: 1483.70 cm**-1 311: 1500.51 cm**-1 312: 1503.68 cm**-1 313: 1517.72 cm**-1 314: 1521.33 cm**-1 315: 1538.32 cm**-1 316: 1539.06 cm**-1 317: 1546.63 cm**-1 318: 1548.76 cm**-1 319: 1551.94 cm**-1 320: 1553.15 cm**-1 321: 1555.75 cm**-1 322: 1559.01 cm**-1 323: 1577.03 cm**-1 324: 1594.88 cm**-1 325: 1596.21 cm**-1 326: 1600.17 cm**-1 327: 1609.84 cm**-1 328: 1612.03 cm**-1 329: 1632.65 cm**-1 330: 1644.65 cm**-1 331: 1669.97 cm**-1 332: 1670.05 cm**-1 333: 1670.16 cm**-1 334: 1670.22 cm**-1 335: 1703.82 cm**-1 336: 1704.17 cm**-1 337: 1706.46 cm**-1 338: 1706.91 cm**-1 339: 3080.26 cm**-1 340: 3080.87 cm**-1 341: 3082.12 cm**-1 342: 3082.24 cm**-1 343: 3083.52 cm**-1 344: 3083.58 cm**-1 345: 3084.03 cm**-1 346: 3084.06 cm**-1 347: 3091.81 cm**-1 348: 3092.64 cm**-1 349: 3092.86 cm**-1 350: 3093.11 cm**-1 351: 3192.74 cm**-1 352: 3193.25 cm**-1 353: 3193.94 cm**-1 354: 3194.15 cm**-1 355: 3195.48 cm**-1 356: 3195.52 cm**-1 357: 3195.59 cm**-1 358: 3195.79 cm**-1 359: 3205.66 cm**-1 360: 3206.68 cm**-1 361: 3207.73 cm**-1 362: 3207.76 cm**-1 363: 3225.82 cm**-1 364: 3226.89 cm**-1 365: 3228.57 cm**-1 366: 3228.99 cm**-1 367: 3229.09 cm**-1 368: 3229.51 cm**-1 369: 3230.19 cm**-1 370: 3230.24 cm**-1 371: 3231.64 cm**-1 372: 3232.19 cm**-1 373: 3233.64 cm**-1 374: 3235.20 cm**-1 375: 3241.67 cm**-1 376: 3244.66 cm**-1 377: 3245.57 cm**-1 378: 3245.68 cm**-1 379: 3259.40 cm**-1 380: 3262.31 cm**-1 381: 3263.32 cm**-1 382: 3263.52 cm**-1 383: 3834.46 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 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-0.000015 0.000004 0.000004 0.000190 0.000000 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 16: 2.65 0.000000 ( 0.000000 0.000000 0.000000) 17: 10.69 0.165328 ( -0.049968 0.085514 -0.394359) 18: 38.78 0.670047 ( 0.747133 0.333720 0.021668) 19: 39.66 0.610740 ( -0.493201 0.590547 0.136920) 20: 44.61 0.003426 ( -0.038530 -0.024991 0.036289) 21: 44.92 0.028565 ( 0.079257 -0.065909 -0.133937) 22: 45.45 0.417751 ( -0.350696 -0.541928 -0.032838) 23: 45.85 0.353318 ( 0.461772 -0.371632 -0.044423) 24: 54.44 0.079714 ( 0.011739 0.276807 0.054350) 25: 57.83 0.881773 ( -0.923853 0.166833 -0.020861) 26: 58.47 0.748494 ( -0.277728 -0.818000 0.047297) 27: 70.85 0.417126 ( 0.641721 -0.072089 -0.011129) 28: 84.62 0.013999 ( 0.118208 0.005051 -0.000306) 29: 96.06 14.159857 ( 0.009740 0.005715 3.762942) 30: 97.32 0.052453 ( -0.227983 0.004512 0.021367) 31: 98.47 0.092111 ( -0.051623 -0.299066 0.002444) 32: 111.97 1.432399 ( 0.021900 -0.153167 1.186785) 33: 121.36 1.137127 ( -0.870127 0.498221 -0.363017) 34: 122.06 1.119569 ( 0.514777 0.711080 -0.590711) 35: 123.65 0.018538 ( -0.099247 0.014991 -0.091996) 36: 123.91 0.278755 ( 0.089448 -0.229931 -0.466782) 37: 127.41 2.296406 ( -0.057746 1.398451 -0.580866) 38: 129.96 3.823894 ( -0.014862 -0.541557 -1.878933) 39: 130.11 0.817241 ( 0.899488 -0.081204 0.039591) 40: 130.91 0.115873 ( -0.113131 0.302748 0.106858) 41: 131.53 0.210150 ( -0.285178 -0.341094 -0.111708) 42: 133.49 0.328500 ( 0.055382 0.564280 0.083792) 43: 138.14 11.145395 ( -0.297308 3.302605 0.387046) 44: 142.84 6.924528 ( -2.608555 -0.301588 -0.170327) 45: 155.04 0.389682 ( -0.540676 0.309925 -0.036037) 46: 160.21 0.297572 ( -0.312019 0.435495 0.102761) 47: 161.76 1.605435 ( -0.429976 -1.188747 0.086231) 48: 164.76 0.352216 ( 0.230509 -0.490880 0.241079) 49: 168.81 0.358502 ( 0.395587 -0.441019 0.086692) 50: 177.32 96.369181 ( 9.789875 -0.726080 -0.018545) 51: 193.66 9.010159 ( -0.164073 2.920352 0.674375) 52: 203.10 24.207208 ( 4.918839 -0.034989 0.104894) 53: 211.01 0.155120 ( 0.022521 0.175709 -0.351765) 54: 212.09 1.739936 ( -0.776649 -1.065587 -0.035705) 55: 212.85 2.408746 ( 1.204635 -0.751233 -0.627096) 56: 213.83 8.953887 ( -0.393632 -0.232264 -2.957194) 57: 239.38 0.584676 ( -0.209420 0.128596 -0.724073) 58: 240.64 2.506177 ( 0.322163 0.019805 -1.549837) 59: 243.06 2.507676 ( -0.306107 -0.117453 -1.549251) 60: 244.74 4.477077 ( -0.097292 -2.046173 0.529892) 61: 245.00 2.960633 ( -1.700618 0.056284 0.255661) 62: 245.94 2.341018 ( -0.267195 -0.017916 -1.506421) 63: 247.55 1.637482 ( -0.021340 1.211785 -0.410613) 64: 248.83 2.257052 ( 0.271263 -0.131403 -1.471802) 65: 251.97 0.463479 ( -0.680595 -0.013473 0.009404) 66: 264.81 1.363712 ( 0.034260 -0.874852 -0.772769) 67: 266.35 0.152752 ( 0.385259 -0.064984 -0.010213) 68: 269.07 1.093051 ( -1.043466 -0.011272 -0.064057) 69: 273.28 0.899919 ( 0.880280 -0.332751 -0.119596) 70: 274.79 8.700449 ( -0.417564 1.737012 2.347100) 71: 275.49 8.150900 ( 2.196143 1.584719 -0.903616) 72: 275.71 8.430069 ( 2.181550 -1.150774 1.531871) 73: 279.28 0.488698 ( -0.696137 -0.063883 -0.003296) 74: 286.67 0.720334 ( -0.351590 0.730782 0.250354) 75: 295.97 7.122158 ( 0.125446 2.129087 1.604186) 76: 299.90 8.893827 ( 2.980805 -0.031919 0.087246) 77: 300.49 5.345668 ( 2.308539 -0.094055 0.086415) 78: 302.58 5.028671 ( 0.301309 1.845642 -1.237534) 79: 304.22 4.244361 ( 0.331080 -2.003206 0.349158) 80: 304.67 12.121255 ( 3.481283 0.019715 0.039140) 81: 305.64 6.326988 ( -0.104979 -2.141501 -1.315272) 82: 307.37 0.051385 ( 0.225801 -0.012928 -0.015235) 83: 312.79 3.989541 ( -0.062151 0.233091 -1.982762) 84: 313.30 2.404838 ( -0.029520 -1.253251 0.912868) 85: 314.19 1.116899 ( 1.046431 -0.104953 0.104236) 86: 315.42 4.973524 ( 0.016127 0.613414 -2.144059) 87: 316.64 0.990803 ( 0.994677 0.027993 0.025233) 88: 321.19 18.835545 ( -0.448024 -4.127325 -1.264916) 89: 321.76 20.116667 ( -4.458557 0.484818 0.053732) 90: 323.21 2.717990 ( 0.167546 1.546148 0.547125) 91: 331.40 0.540489 ( -0.733137 0.027275 -0.047487) 92: 336.73 0.592343 ( -0.765597 0.076728 0.017811) 93: 366.62 3.608021 ( -0.686055 -0.832415 -1.563469) 94: 368.11 7.626499 ( 2.336326 1.324864 -0.642507) 95: 368.95 8.020729 ( 2.087024 -1.899305 0.240209) 96: 370.73 5.972427 ( 1.831412 1.600008 -0.241521) 97: 371.02 5.759473 ( 1.554033 -1.794005 0.354968) 98: 380.09 10.011014 ( -1.304627 2.881852 0.062387) 99: 380.49 7.928317 ( -2.176246 -1.786687 0.004467) 100: 385.39 1.165186 ( 1.046885 0.262181 -0.021883) 101: 386.20 1.788945 ( 1.298641 0.295222 -0.123780) 102: 388.95 3.042968 ( 1.367404 -1.062954 0.208097) 103: 390.10 1.927854 ( 0.691950 1.162755 -0.311546) 104: 392.81 3.479342 ( 1.428270 1.198471 0.055265) 105: 393.08 3.039283 ( 1.258293 -1.205301 -0.056849) 106: 396.56 0.076917 ( 0.263395 0.086345 -0.009199) 107: 396.71 0.005238 ( 0.061276 -0.003536 -0.038355) 108: 404.92 32.849167 ( -5.547395 -1.416457 -0.263114) 109: 405.19 26.644028 ( 1.692120 -4.818803 -0.748264) 110: 424.11 0.081155 ( 0.280423 0.018023 -0.046831) 111: 425.39 2.562217 ( -0.042031 -0.474784 -1.528081) 112: 428.38 2.058988 ( -0.007003 0.107404 1.430875) 113: 432.32 1.848134 ( -1.357956 -0.040367 -0.049607) 114: 433.06 2.322771 ( 0.017957 -1.437043 -0.507302) 115: 441.42 2.842276 ( -0.904754 1.330190 0.504274) 116: 441.64 2.848985 ( 1.520935 0.662015 0.312213) 117: 441.95 2.239791 ( 0.131289 1.336258 -0.661036) 118: 442.06 1.413893 ( -1.185973 0.085785 -0.001455) 119: 444.30 0.013735 ( 0.110191 -0.039569 0.005258) 120: 446.19 0.891425 ( -0.918655 0.206597 0.069391) 121: 446.98 4.610964 ( 0.144238 -2.110799 -0.366998) 122: 447.37 5.120798 ( 2.249540 0.244394 -0.025316) 123: 450.17 5.498943 ( -0.055735 -0.114104 -2.341542) 124: 460.02 0.019640 ( -0.000095 0.043761 -0.133134) 125: 464.36 177.630235 ( 0.117949 -0.093094 13.326952) 126: 467.38 0.599739 ( 0.738661 -0.088961 0.214952) 127: 468.16 3.120136 ( -0.011074 1.762697 -0.113638) 128: 469.34 1.919539 ( -1.384632 -0.007715 0.047696) 129: 487.23 0.155247 ( 0.014498 -0.131271 0.371221) 130: 499.11 0.288746 ( -0.510571 0.162580 -0.040384) 131: 499.60 0.741132 ( 0.092551 0.842189 -0.152593) 132: 503.39 0.025459 ( -0.007109 0.103219 -0.121466) 133: 513.04 0.015714 ( -0.123650 0.012113 -0.016682) 134: 516.69 0.952191 ( 0.970899 -0.063466 0.074279) 135: 519.15 2.681976 ( -0.029411 -1.595409 0.368483) 136: 525.90 0.130238 ( -0.359285 0.013862 -0.030975) 137: 536.34 2.542679 ( -0.036277 -1.291208 -0.934957) 138: 536.84 0.265900 ( -0.475640 -0.041142 0.194869) 139: 536.90 6.629653 ( -0.061726 -0.759677 2.459417) 140: 538.08 1.533019 ( -1.225037 0.070258 -0.165430) 141: 601.59 0.180199 ( -0.346897 -0.077809 -0.231964) 142: 601.70 6.211469 ( -1.881539 -1.630092 0.118667) 143: 601.78 6.193506 ( -1.759678 1.759721 -0.020546) 144: 601.86 0.049327 ( -0.121864 -0.183727 -0.026850) 145: 664.00 0.260237 ( -0.020885 0.065849 0.505436) 146: 665.33 0.436325 ( 0.015803 -0.538005 0.382917) 147: 666.45 0.604057 ( -0.776314 -0.005096 -0.036972) 148: 668.81 1.135222 ( 0.032235 1.057211 -0.128405) 149: 671.13 0.952750 ( 0.976060 -0.003749 0.006621) 150: 673.76 1.091922 ( -0.063033 -1.038712 0.095009) 151: 677.99 12.643154 ( 3.511308 0.514749 -0.221134) 152: 678.03 11.600786 ( -0.580761 3.190996 -1.039735) 153: 682.44 0.510120 ( -0.713586 0.018507 -0.023932) 154: 683.70 0.203517 ( -0.013781 0.102354 -0.439147) 155: 687.71 2.121034 ( -1.456213 0.005487 -0.021164) 156: 688.29 3.945497 ( 0.007187 -1.977250 -0.189545) 157: 691.71 2.555527 ( -1.597308 -0.063373 0.010899) 158: 696.25 0.182481 ( 0.418585 0.079294 -0.031312) 159: 702.94 1.553995 ( -0.033988 1.165223 -0.441695) 160: 709.09 0.246740 ( -0.496564 -0.010253 -0.007689) 161: 718.18 93.939146 ( -0.187096 0.228307 -9.687725) 162: 734.13 0.075504 ( -0.211693 -0.010912 0.174846) 163: 734.67 13.661438 ( -0.000136 1.294022 -3.462217) 164: 737.11 8.709937 ( 0.026079 -0.118241 2.948775) 165: 743.50 0.340728 ( -0.539357 0.027827 0.221467) 166: 752.55 194.477662 ( 0.117721 -1.603651 13.852513) 167: 762.37 209.322741 ( 14.464418 -0.317752 -0.048959) 168: 762.70 191.258879 ( 0.342240 13.695465 1.891028) 169: 776.26 0.031396 ( -0.165127 0.022275 -0.060270) 170: 786.55 12.257798 ( 0.109457 -0.803992 3.405791) 171: 790.12 0.856519 ( 0.925457 0.005092 -0.004860) 172: 791.67 0.816113 ( 0.033129 0.577573 -0.693848) 173: 799.70 0.641773 ( -0.104841 -0.777583 -0.161695) 174: 813.00 219.674751 ( -0.105117 -0.229219 -14.819283) 175: 813.25 0.310728 ( -0.536021 -0.028139 -0.150392) 176: 817.51 15.381817 ( -0.466071 2.513217 -2.974615) 177: 818.57 42.572000 ( 6.500169 -0.502458 -0.259489) 178: 818.80 31.451664 ( -0.829740 -5.511665 -0.620280) 179: 821.78 1.995674 ( -1.406788 0.128006 -0.015369) 180: 828.23 0.091724 ( -0.283635 -0.024671 0.103280) 181: 830.29 0.343474 ( -0.027728 -0.195806 -0.551693) 182: 831.39 0.459147 ( -0.639426 0.018824 0.223443) 183: 836.54 102.463502 ( 0.009587 0.960294 10.076768) 184: 841.60 9.738752 ( 3.111811 0.204268 -0.116881) 185: 841.78 13.899824 ( -0.259086 2.882373 -2.350453) 186: 859.00 0.229361 ( -0.004002 0.300872 -0.372587) 187: 919.70 0.000147 ( -0.002510 -0.008441 -0.008322) 188: 925.68 0.203922 ( -0.330705 -0.307075 0.016170) 189: 927.14 3.213341 ( -0.089221 -1.790357 0.001074) 190: 928.26 0.310876 ( -0.556837 -0.028396 -0.001259) 191: 929.62 1.659421 ( 1.286297 0.069666 0.002747) 192: 935.90 304.436367 ( -1.343188 -17.386153 0.594898) 193: 936.44 379.538516 ( 19.440067 -1.273681 0.008028) 194: 945.85 1.077279 ( 0.029878 0.044489 -1.036536) 195: 955.09 29.384113 ( -3.616249 -4.037723 0.060375) 196: 955.21 29.700561 ( 4.190186 -3.484157 -0.059600) 197: 956.31 5.218525 ( 2.218112 -0.541145 0.075271) 198: 956.69 67.484731 ( -0.095858 -8.179337 0.757625) 199: 959.69 6.581990 ( 2.554434 0.235671 -0.036301) 200: 961.69 107.058984 ( 10.319906 0.740406 -0.101552) 201: 962.10 68.223245 ( 0.886818 -8.207663 0.266570) 202: 967.61 7.889956 ( 0.210233 -0.091624 2.799529) 203: 1008.98 2.284766 ( -1.510375 -0.056047 0.019795) 204: 1009.12 3.489703 ( -0.028231 1.865115 0.101253) 205: 1011.67 0.003144 ( 0.045029 0.001740 0.033369) 206: 1012.65 1.270810 ( -0.027759 -0.221352 1.105008) 207: 1029.27 0.579845 ( -0.755141 -0.089726 0.039456) 208: 1034.06 699.527394 ( -0.648022 1.990104 26.365640) 209: 1034.16 82.110983 ( 2.266977 0.532361 8.757191) 210: 1034.79 416.763740 ( -0.018696 -1.113193 20.384411) 211: 1035.02 32.620970 ( 0.152861 -0.184933 5.706435) 212: 1040.19 216.073534 ( -4.812997 -12.957192 -5.001977) 213: 1040.23 203.028953 (-13.286553 4.695044 2.110222) 214: 1047.35 9.335737 ( -0.036306 1.124379 2.840808) 215: 1063.19 0.072886 ( 0.221290 -0.082781 0.130632) 216: 1063.28 0.075064 ( 0.169237 0.085776 -0.197650) 217: 1063.56 0.023310 ( 0.099979 -0.114546 -0.013893) 218: 1063.99 0.015120 ( -0.067725 -0.089003 -0.051109) 219: 1067.87 83.523021 ( -0.052436 9.092715 -0.918042) 220: 1069.57 5.185722 ( -0.456677 -2.140783 0.627867) 221: 1070.86 93.848514 ( -9.686974 0.101983 0.025448) 222: 1081.38 1.982756 ( -0.108248 -0.758071 -1.181679) 223: 1127.48 0.225669 ( -0.317456 0.341341 -0.091526) 224: 1127.66 0.453279 ( 0.409812 0.269803 -0.461020) 225: 1128.28 0.469703 ( 0.338327 0.340107 0.489453) 226: 1128.97 0.233687 ( 0.209533 -0.399514 -0.173698) 227: 1132.00 36.567967 ( 1.377590 -1.553168 -5.679602) 228: 1132.60 35.287547 ( 1.656079 0.509005 -5.682065) 229: 1132.82 31.860936 ( 1.492093 1.380450 5.265829) 230: 1133.59 31.379553 ( 1.793858 -0.509247 5.282262) 231: 1162.18 0.524324 ( 0.017664 -0.532617 -0.490236) 232: 1171.28 23.478623 ( 0.529184 -4.798812 0.412294) 233: 1171.69 25.179689 ( -4.986983 -0.553529 0.057432) 234: 1172.95 1.329832 ( 1.152744 -0.030938 -0.007400) 235: 1198.45 0.185908 ( 0.418888 -0.003515 -0.102120) 236: 1198.81 0.405097 ( -0.085668 0.142540 -0.614361) 237: 1198.98 0.038561 ( 0.123427 0.071805 0.134798) 238: 1199.16 0.317801 ( -0.008582 -0.125254 -0.549580) 239: 1234.79 0.054130 ( 0.224635 0.037561 -0.047520) 240: 1238.60 0.085345 ( -0.203755 0.197004 -0.070838) 241: 1238.94 0.073594 ( 0.164255 0.191837 0.099060) 242: 1239.21 0.160352 ( -0.249271 0.008529 -0.313279) 243: 1239.34 0.138457 ( -0.237332 -0.010865 0.286379) 244: 1246.36 15.563297 ( 0.633602 0.663985 3.836792) 245: 1246.81 14.795189 ( 0.674863 -0.602039 -3.738622) 246: 1247.65 15.686548 ( 0.907049 0.043825 -3.855112) 247: 1247.83 16.262875 ( -1.015964 0.077277 -3.901887) 248: 1249.99 5.918044 ( 2.420832 0.022864 -0.238941) 249: 1250.77 5.535906 ( -0.021054 -2.341216 0.232746) 250: 1281.21 10.174499 ( 0.114873 -3.186025 0.102718) 251: 1282.16 42.531601 ( 6.482062 0.716713 -0.028296) 252: 1282.76 29.742558 ( -0.688048 5.410015 -0.029807) 253: 1285.21 3.638866 ( 1.891514 -0.245419 -0.028467) 254: 1289.34 0.016832 ( -0.129663 0.003954 -0.001933) 255: 1336.21 35.737408 ( 1.139377 -5.851701 0.443644) 256: 1336.28 55.582861 ( -7.401153 -0.897626 -0.007602) 257: 1344.19 8.818037 ( -0.029385 0.176870 -2.964100) 258: 1351.22 0.002206 ( -0.023726 -0.028837 0.028484) 259: 1357.03 81.007336 ( -0.114482 -8.996473 0.240221) 260: 1359.17 85.797548 ( -9.261689 0.133348 -0.029811) 261: 1370.83 0.337475 ( -0.578890 0.032334 -0.036281) 262: 1373.63 0.829807 ( 0.019680 -0.781171 0.468179) 263: 1375.31 79.462437 ( 0.041996 -0.206716 -8.911674) 264: 1375.34 2.984707 ( 0.053437 -0.051133 -1.726047) 265: 1378.33 3.906276 ( -1.291000 -0.412187 -1.438644) 266: 1378.72 64.545090 ( -0.269858 2.448219 7.647123) 267: 1395.51 134.342584 ( -0.037261 -11.410627 2.034401) 268: 1397.02 167.784119 (-12.952902 0.058851 -0.054569) 269: 1403.50 8.101561 ( 1.840646 1.896014 -1.057692) 270: 1403.93 8.668009 ( -1.811818 1.894948 1.339589) 271: 1404.43 8.255129 ( -1.954863 2.061325 0.429628) 272: 1404.48 8.734788 ( 0.670460 1.107244 2.656931) 273: 1404.71 8.241099 ( 1.874991 1.898532 -1.058813) 274: 1404.92 9.622990 ( -1.104928 0.933122 -2.744341) 275: 1405.38 5.108919 ( -0.850524 -0.894617 -1.893460) 276: 1405.42 11.618550 ( -0.558684 0.333890 -3.345884) 277: 1408.10 0.522067 ( -0.005046 -0.028278 -0.721971) 278: 1410.46 0.094151 ( -0.303382 -0.045886 -0.002108) 279: 1422.36 2.702921 ( -1.154512 1.148783 0.224322) 280: 1422.40 3.008811 ( -1.224688 -1.215753 0.175769) 281: 1422.42 2.114972 ( -0.991185 -1.025850 0.283118) 282: 1423.10 2.103044 ( 0.955093 -1.027435 -0.367720) 283: 1434.32 1.393712 ( -0.345724 0.699636 0.885831) 284: 1434.61 7.617352 ( -1.090051 0.007942 2.535563) 285: 1434.74 5.612383 ( -0.942562 -0.010358 2.173443) 286: 1435.18 8.362116 ( -1.045965 0.007096 -2.695927) 287: 1435.27 26.545470 ( 1.081591 0.840272 4.966848) 288: 1435.58 29.475934 ( -0.613839 1.318625 5.230713) 289: 1436.78 24.192836 ( -0.958625 -0.459925 4.802327) 290: 1437.01 24.478771 ( 0.892058 -0.551987 4.835113) 291: 1442.58 53.454165 ( -1.680640 1.733926 6.900950) 292: 1442.78 56.251902 ( 1.951588 1.894552 6.989555) 293: 1444.22 51.491927 ( 1.805979 0.677349 -6.911698) 294: 1444.79 53.784856 ( 2.063548 -0.686107 7.003991) 295: 1450.67 36.551969 ( -0.119481 0.028900 -6.044573) 296: 1450.86 21.304679 ( -0.368353 -0.989993 -4.493207) 297: 1450.91 75.607355 ( -0.237290 -0.441621 -8.680784) 298: 1451.12 73.726493 ( -0.213209 1.165079 8.504330) 299: 1458.34 49.149878 ( 4.792685 -5.116514 -0.036487) 300: 1458.83 49.975733 ( 5.091536 4.902202 -0.142853) 301: 1459.77 52.376458 ( -4.957858 5.252414 -0.456341) 302: 1460.06 50.588583 ( 4.731313 5.269830 -0.657383) 303: 1477.99 8.203978 ( 0.342647 -0.658812 2.766322) 304: 1478.33 1.257674 ( -0.292361 0.645239 -0.869406) 305: 1479.09 22.556372 ( 0.074963 -0.594779 -4.711368) 306: 1479.52 6.707110 ( 0.063193 0.618142 2.514163) 307: 1481.83 142.017563 ( -6.280762 -10.125612 0.203904) 308: 1482.06 135.601220 (-10.133435 5.737118 0.013942) 309: 1483.29 41.281887 ( -4.959418 -4.084787 -0.024132) 310: 1483.70 56.090085 ( -6.327697 3.996223 -0.283805) 311: 1500.51 71.760051 ( -0.008787 8.428003 -0.853660) 312: 1503.68 89.352841 ( 9.452556 -0.045085 -0.001521) 313: 1517.72 12.716249 ( -0.008177 -0.991949 -3.425233) 314: 1521.33 0.097426 ( 0.304482 -0.012303 -0.067566) 315: 1538.32 26.721960 ( 0.034448 3.815652 3.487345) 316: 1539.06 33.517918 ( 5.780094 -0.043574 -0.326396) 317: 1546.63 1323.601496 ( -0.005844 -2.803362 -36.273167) 318: 1548.76 3.597061 ( 1.892697 -0.060384 -0.105425) 319: 1551.94 38.624452 ( -0.088272 -2.723008 -5.585865) 320: 1553.15 8.369330 ( 2.874295 -0.025027 0.327308) 321: 1555.75 1167.751193 ( 0.019312 -2.526694 -34.078830) 322: 1559.01 0.086474 ( 0.212256 -0.072663 -0.190109) 323: 1577.03 0.671026 ( -0.025899 0.103737 -0.812154) 324: 1594.88 0.067027 ( -0.158824 0.109767 -0.172490) 325: 1596.21 16.786265 ( -0.053066 -3.581953 1.988230) 326: 1600.17 2.777150 ( -1.663388 0.042530 -0.092090) 327: 1609.84 117.319549 ( -0.036089 -10.831022 0.084897) 328: 1612.03 139.382964 (-11.805845 0.049323 0.050648) 329: 1632.65 0.822197 ( 0.012197 -0.245171 -0.872892) 330: 1644.65 1.788789 ( -0.015209 0.268585 1.310122) 331: 1669.97 0.248349 ( -0.300961 -0.179656 -0.354252) 332: 1670.05 0.365886 ( 0.567962 -0.147652 -0.146644) 333: 1670.16 0.017628 ( 0.059748 0.062011 -0.101057) 334: 1670.22 0.012508 ( 0.025102 0.108862 0.005181) 335: 1703.82 16.437471 ( 4.010040 -0.583881 -0.127031) 336: 1704.17 21.877972 ( -0.525778 -4.575017 -0.818995) 337: 1706.46 23.237724 ( -4.818039 0.148003 -0.048127) 338: 1706.91 18.490662 ( -0.194583 -4.043254 1.450828) 339: 3080.26 1.543408 ( -0.087297 1.230391 -0.148075) 340: 3080.87 1.240131 ( 0.158367 1.074937 -0.244050) 341: 3082.12 1.453227 ( -1.015993 0.647235 0.045516) 342: 3082.24 1.451429 ( 0.787995 0.910949 -0.025779) 343: 3083.52 1.108817 ( -0.799834 0.677618 0.099582) 344: 3083.58 1.213176 ( 0.631531 0.898928 0.079191) 345: 3084.03 1.304216 ( -1.140931 -0.033488 -0.037025) 346: 3084.06 1.327701 ( 1.150775 -0.057371 -0.011210) 347: 3091.81 3.982902 ( 1.379222 -1.325393 0.569194) 348: 3092.64 3.790070 ( 1.348958 1.288074 -0.557894) 349: 3092.86 3.810887 ( -1.454548 1.200840 0.503149) 350: 3093.11 3.653300 ( 1.407269 1.212508 0.450241) 351: 3192.74 0.275835 ( -0.513451 0.076601 0.079597) 352: 3193.25 0.479201 ( 0.679152 0.069007 0.114854) 353: 3193.94 0.167644 ( 0.351793 0.206714 -0.033987) 354: 3194.15 0.153684 ( -0.218857 0.324582 -0.020793) 355: 3195.48 0.295936 ( -0.339845 0.422515 0.043853) 356: 3195.52 0.439539 ( -0.543101 -0.376877 -0.050439) 357: 3195.59 0.287029 ( 0.311324 0.430597 -0.068504) 358: 3195.79 0.274922 ( -0.323798 0.401995 -0.092071) 359: 3205.66 0.544146 ( -0.391106 0.327702 0.532723) 360: 3206.68 0.579872 ( -0.443344 -0.338756 -0.518230) 361: 3207.73 0.478875 ( 0.303426 -0.289765 0.550312) 362: 3207.76 0.517074 ( -0.273032 -0.350554 0.565366) 363: 3225.82 3.692447 ( -0.132417 -1.264113 -1.441156) 364: 3226.89 3.452844 ( 0.088911 -1.357063 -1.266222) 365: 3228.57 0.661316 ( -0.557724 -0.591541 0.018418) 366: 3228.99 0.673624 ( 0.573330 0.579474 -0.095531) 367: 3229.09 0.299421 ( 0.282400 -0.427196 0.192808) 368: 3229.51 2.399734 ( 1.196327 -0.596532 -0.782742) 369: 3230.19 0.804838 ( 0.619843 -0.626439 0.167951) 370: 3230.24 1.565141 ( 1.016830 0.533742 0.496303) 371: 3231.64 8.196164 ( 0.761371 1.321961 -2.422581) 372: 3232.19 8.728680 ( 0.909029 -1.228616 2.528408) 373: 3233.64 6.112733 ( 1.408100 -0.500674 -1.969597) 374: 3235.20 6.190198 ( -1.470460 -0.466297 -1.952053) 375: 3241.67 1.575369 ( -1.254981 -0.019655 -0.001963) 376: 3244.66 1.371405 ( -1.170454 -0.036669 0.009832) 377: 3245.57 0.970387 ( -0.031411 0.983717 -0.041247) 378: 3245.68 1.777795 ( 0.004692 1.331390 -0.071928) 379: 3259.40 1.540432 ( 0.021302 1.240544 0.032063) 380: 3262.31 1.681521 ( -0.030090 -1.296358 0.008467) 381: 3263.32 2.686553 ( -1.635797 0.080825 0.064722) 382: 3263.52 2.046753 ( -1.429687 -0.006391 -0.052038) 383: 3834.46 24.743585 ( -0.181518 -2.912616 -4.028313) The first frequency considered to be a vibration is 16 The total number of vibrations considered is 368 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 1220.94 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 2.65 E(vib) ... 0.59 freq. 10.69 E(vib) ... 0.58 freq. 38.78 E(vib) ... 0.54 freq. 39.66 E(vib) ... 0.54 freq. 44.61 E(vib) ... 0.53 freq. 44.92 E(vib) ... 0.53 freq. 45.45 E(vib) ... 0.53 freq. 45.85 E(vib) ... 0.53 freq. 54.44 E(vib) ... 0.52 freq. 57.83 E(vib) ... 0.51 freq. 58.47 E(vib) ... 0.51 freq. 70.85 E(vib) ... 0.50 freq. 84.62 E(vib) ... 0.48 freq. 96.06 E(vib) ... 0.47 freq. 97.32 E(vib) ... 0.46 freq. 98.47 E(vib) ... 0.46 freq. 111.97 E(vib) ... 0.45 freq. 121.36 E(vib) ... 0.44 freq. 122.06 E(vib) ... 0.44 freq. 123.65 E(vib) ... 0.43 freq. 123.91 E(vib) ... 0.43 freq. 127.41 E(vib) ... 0.43 freq. 129.96 E(vib) ... 0.43 freq. 130.11 E(vib) ... 0.43 freq. 130.91 E(vib) ... 0.42 freq. 131.53 E(vib) ... 0.42 freq. 133.49 E(vib) ... 0.42 freq. 138.14 E(vib) ... 0.42 freq. 142.84 E(vib) ... 0.41 freq. 155.04 E(vib) ... 0.40 freq. 160.21 E(vib) ... 0.39 freq. 161.76 E(vib) ... 0.39 freq. 164.76 E(vib) ... 0.39 freq. 168.81 E(vib) ... 0.38 freq. 177.32 E(vib) ... 0.37 freq. 193.66 E(vib) ... 0.36 freq. 203.10 E(vib) ... 0.35 freq. 211.01 E(vib) ... 0.34 freq. 212.09 E(vib) ... 0.34 freq. 212.85 E(vib) ... 0.34 freq. 213.83 E(vib) ... 0.34 freq. 239.38 E(vib) ... 0.31 freq. 240.64 E(vib) ... 0.31 freq. 243.06 E(vib) ... 0.31 freq. 244.74 E(vib) ... 0.31 freq. 245.00 E(vib) ... 0.31 freq. 245.94 E(vib) ... 0.31 freq. 247.55 E(vib) ... 0.31 freq. 248.83 E(vib) ... 0.31 freq. 251.97 E(vib) ... 0.30 freq. 264.81 E(vib) ... 0.29 freq. 266.35 E(vib) ... 0.29 freq. 269.07 E(vib) ... 0.29 freq. 273.28 E(vib) ... 0.29 freq. 274.79 E(vib) ... 0.28 freq. 275.49 E(vib) ... 0.28 freq. 275.71 E(vib) ... 0.28 freq. 279.28 E(vib) ... 0.28 freq. 286.67 E(vib) ... 0.27 freq. 295.97 E(vib) ... 0.27 freq. 299.90 E(vib) ... 0.26 freq. 300.49 E(vib) ... 0.26 freq. 302.58 E(vib) ... 0.26 freq. 304.22 E(vib) ... 0.26 freq. 304.67 E(vib) ... 0.26 freq. 305.64 E(vib) ... 0.26 freq. 307.37 E(vib) ... 0.26 freq. 312.79 E(vib) ... 0.25 freq. 313.30 E(vib) ... 0.25 freq. 314.19 E(vib) ... 0.25 freq. 315.42 E(vib) ... 0.25 freq. 316.64 E(vib) ... 0.25 freq. 321.19 E(vib) ... 0.25 freq. 321.76 E(vib) ... 0.25 freq. 323.21 E(vib) ... 0.25 freq. 331.40 E(vib) ... 0.24 freq. 336.73 E(vib) ... 0.24 freq. 366.62 E(vib) ... 0.22 freq. 368.11 E(vib) ... 0.21 freq. 368.95 E(vib) ... 0.21 freq. 370.73 E(vib) ... 0.21 freq. 371.02 E(vib) ... 0.21 freq. 380.09 E(vib) ... 0.21 freq. 380.49 E(vib) ... 0.21 freq. 385.39 E(vib) ... 0.20 freq. 386.20 E(vib) ... 0.20 freq. 388.95 E(vib) ... 0.20 freq. 390.10 E(vib) ... 0.20 freq. 392.81 E(vib) ... 0.20 freq. 393.08 E(vib) ... 0.20 freq. 396.56 E(vib) ... 0.20 freq. 396.71 E(vib) ... 0.20 freq. 404.92 E(vib) ... 0.19 freq. 405.19 E(vib) ... 0.19 freq. 424.11 E(vib) ... 0.18 freq. 425.39 E(vib) ... 0.18 freq. 428.38 E(vib) ... 0.18 freq. 432.32 E(vib) ... 0.18 freq. 433.06 E(vib) ... 0.17 freq. 441.42 E(vib) ... 0.17 freq. 441.64 E(vib) ... 0.17 freq. 441.95 E(vib) ... 0.17 freq. 442.06 E(vib) ... 0.17 freq. 444.30 E(vib) ... 0.17 freq. 446.19 E(vib) ... 0.17 freq. 446.98 E(vib) ... 0.17 freq. 447.37 E(vib) ... 0.17 freq. 450.17 E(vib) ... 0.17 freq. 460.02 E(vib) ... 0.16 freq. 464.36 E(vib) ... 0.16 freq. 467.38 E(vib) ... 0.16 freq. 468.16 E(vib) ... 0.16 freq. 469.34 E(vib) ... 0.16 freq. 487.23 E(vib) ... 0.15 freq. 499.11 E(vib) ... 0.14 freq. 499.60 E(vib) ... 0.14 freq. 503.39 E(vib) ... 0.14 freq. 513.04 E(vib) ... 0.13 freq. 516.69 E(vib) ... 0.13 freq. 519.15 E(vib) ... 0.13 freq. 525.90 E(vib) ... 0.13 freq. 536.34 E(vib) ... 0.12 freq. 536.84 E(vib) ... 0.12 freq. 536.90 E(vib) ... 0.12 freq. 538.08 E(vib) ... 0.12 freq. 601.59 E(vib) ... 0.10 freq. 601.70 E(vib) ... 0.10 freq. 601.78 E(vib) ... 0.10 freq. 601.86 E(vib) ... 0.10 freq. 664.00 E(vib) ... 0.08 freq. 665.33 E(vib) ... 0.08 freq. 666.45 E(vib) ... 0.08 freq. 668.81 E(vib) ... 0.08 freq. 671.13 E(vib) ... 0.08 freq. 673.76 E(vib) ... 0.08 freq. 677.99 E(vib) ... 0.08 freq. 678.03 E(vib) ... 0.08 freq. 682.44 E(vib) ... 0.08 freq. 683.70 E(vib) ... 0.07 freq. 687.71 E(vib) ... 0.07 freq. 688.29 E(vib) ... 0.07 freq. 691.71 E(vib) ... 0.07 freq. 696.25 E(vib) ... 0.07 freq. 702.94 E(vib) ... 0.07 freq. 709.09 E(vib) ... 0.07 freq. 718.18 E(vib) ... 0.07 freq. 734.13 E(vib) ... 0.06 freq. 734.67 E(vib) ... 0.06 freq. 737.11 E(vib) ... 0.06 freq. 743.50 E(vib) ... 0.06 freq. 752.55 E(vib) ... 0.06 freq. 762.37 E(vib) ... 0.06 freq. 762.70 E(vib) ... 0.06 freq. 776.26 E(vib) ... 0.05 freq. 786.55 E(vib) ... 0.05 freq. 790.12 E(vib) ... 0.05 freq. 791.67 E(vib) ... 0.05 freq. 799.70 E(vib) ... 0.05 freq. 813.00 E(vib) ... 0.05 freq. 813.25 E(vib) ... 0.05 freq. 817.51 E(vib) ... 0.05 freq. 818.57 E(vib) ... 0.05 freq. 818.80 E(vib) ... 0.05 freq. 821.78 E(vib) ... 0.05 freq. 828.23 E(vib) ... 0.04 freq. 830.29 E(vib) ... 0.04 freq. 831.39 E(vib) ... 0.04 freq. 836.54 E(vib) ... 0.04 freq. 841.60 E(vib) ... 0.04 freq. 841.78 E(vib) ... 0.04 freq. 859.00 E(vib) ... 0.04 freq. 919.70 E(vib) ... 0.03 freq. 925.68 E(vib) ... 0.03 freq. 927.14 E(vib) ... 0.03 freq. 928.26 E(vib) ... 0.03 freq. 929.62 E(vib) ... 0.03 freq. 935.90 E(vib) ... 0.03 freq. 936.44 E(vib) ... 0.03 freq. 945.85 E(vib) ... 0.03 freq. 955.09 E(vib) ... 0.03 freq. 955.21 E(vib) ... 0.03 freq. 956.31 E(vib) ... 0.03 freq. 956.69 E(vib) ... 0.03 freq. 959.69 E(vib) ... 0.03 freq. 961.69 E(vib) ... 0.03 freq. 962.10 E(vib) ... 0.03 freq. 967.61 E(vib) ... 0.03 freq. 1008.98 E(vib) ... 0.02 freq. 1009.12 E(vib) ... 0.02 freq. 1011.67 E(vib) ... 0.02 freq. 1012.65 E(vib) ... 0.02 freq. 1029.27 E(vib) ... 0.02 freq. 1034.06 E(vib) ... 0.02 freq. 1034.16 E(vib) ... 0.02 freq. 1034.79 E(vib) ... 0.02 freq. 1035.02 E(vib) ... 0.02 freq. 1040.19 E(vib) ... 0.02 freq. 1040.23 E(vib) ... 0.02 freq. 1047.35 E(vib) ... 0.02 freq. 1063.19 E(vib) ... 0.02 freq. 1063.28 E(vib) ... 0.02 freq. 1063.56 E(vib) ... 0.02 freq. 1063.99 E(vib) ... 0.02 freq. 1067.87 E(vib) ... 0.02 freq. 1069.57 E(vib) ... 0.02 freq. 1070.86 E(vib) ... 0.02 freq. 1081.38 E(vib) ... 0.02 freq. 1127.48 E(vib) ... 0.01 freq. 1127.66 E(vib) ... 0.01 freq. 1128.28 E(vib) ... 0.01 freq. 1128.97 E(vib) ... 0.01 freq. 1132.00 E(vib) ... 0.01 freq. 1132.60 E(vib) ... 0.01 freq. 1132.82 E(vib) ... 0.01 freq. 1133.59 E(vib) ... 0.01 freq. 1162.18 E(vib) ... 0.01 freq. 1171.28 E(vib) ... 0.01 freq. 1171.69 E(vib) ... 0.01 freq. 1172.95 E(vib) ... 0.01 freq. 1198.45 E(vib) ... 0.01 freq. 1198.81 E(vib) ... 0.01 freq. 1198.98 E(vib) ... 0.01 freq. 1199.16 E(vib) ... 0.01 freq. 1234.79 E(vib) ... 0.01 freq. 1238.60 E(vib) ... 0.01 freq. 1238.94 E(vib) ... 0.01 freq. 1239.21 E(vib) ... 0.01 freq. 1239.34 E(vib) ... 0.01 freq. 1246.36 E(vib) ... 0.01 freq. 1246.81 E(vib) ... 0.01 freq. 1247.65 E(vib) ... 0.01 freq. 1247.83 E(vib) ... 0.01 freq. 1249.99 E(vib) ... 0.01 freq. 1250.77 E(vib) ... 0.01 freq. 1281.21 E(vib) ... 0.01 freq. 1282.16 E(vib) ... 0.01 freq. 1282.76 E(vib) ... 0.01 freq. 1285.21 E(vib) ... 0.01 freq. 1289.34 E(vib) ... 0.01 freq. 1336.21 E(vib) ... 0.01 freq. 1336.28 E(vib) ... 0.01 freq. 1344.19 E(vib) ... 0.01 freq. 1351.22 E(vib) ... 0.01 freq. 1357.03 E(vib) ... 0.01 freq. 1359.17 E(vib) ... 0.01 freq. 1370.83 E(vib) ... 0.01 freq. 1373.63 E(vib) ... 0.01 freq. 1375.31 E(vib) ... 0.01 freq. 1375.34 E(vib) ... 0.01 freq. 1378.33 E(vib) ... 0.01 freq. 1378.72 E(vib) ... 0.01 freq. 1395.51 E(vib) ... 0.00 freq. 1397.02 E(vib) ... 0.00 freq. 1403.50 E(vib) ... 0.00 freq. 1403.93 E(vib) ... 0.00 freq. 1404.43 E(vib) ... 0.00 freq. 1404.48 E(vib) ... 0.00 freq. 1404.71 E(vib) ... 0.00 freq. 1404.92 E(vib) ... 0.00 freq. 1405.38 E(vib) ... 0.00 freq. 1405.42 E(vib) ... 0.00 freq. 1408.10 E(vib) ... 0.00 freq. 1410.46 E(vib) ... 0.00 freq. 1422.36 E(vib) ... 0.00 freq. 1422.40 E(vib) ... 0.00 freq. 1422.42 E(vib) ... 0.00 freq. 1423.10 E(vib) ... 0.00 freq. 1434.32 E(vib) ... 0.00 freq. 1434.61 E(vib) ... 0.00 freq. 1434.74 E(vib) ... 0.00 freq. 1435.18 E(vib) ... 0.00 freq. 1435.27 E(vib) ... 0.00 freq. 1435.58 E(vib) ... 0.00 freq. 1436.78 E(vib) ... 0.00 freq. 1437.01 E(vib) ... 0.00 freq. 1442.58 E(vib) ... 0.00 freq. 1442.78 E(vib) ... 0.00 freq. 1444.22 E(vib) ... 0.00 freq. 1444.79 E(vib) ... 0.00 freq. 1450.67 E(vib) ... 0.00 freq. 1450.86 E(vib) ... 0.00 freq. 1450.91 E(vib) ... 0.00 freq. 1451.12 E(vib) ... 0.00 freq. 1458.34 E(vib) ... 0.00 freq. 1458.83 E(vib) ... 0.00 freq. 1459.77 E(vib) ... 0.00 freq. 1460.06 E(vib) ... 0.00 freq. 1477.99 E(vib) ... 0.00 freq. 1478.33 E(vib) ... 0.00 freq. 1479.09 E(vib) ... 0.00 freq. 1479.52 E(vib) ... 0.00 freq. 1481.83 E(vib) ... 0.00 freq. 1482.06 E(vib) ... 0.00 freq. 1483.29 E(vib) ... 0.00 freq. 1483.70 E(vib) ... 0.00 freq. 1500.51 E(vib) ... 0.00 freq. 1503.68 E(vib) ... 0.00 freq. 1517.72 E(vib) ... 0.00 freq. 1521.33 E(vib) ... 0.00 freq. 1538.32 E(vib) ... 0.00 freq. 1539.06 E(vib) ... 0.00 freq. 1546.63 E(vib) ... 0.00 freq. 1548.76 E(vib) ... 0.00 freq. 1551.94 E(vib) ... 0.00 freq. 1553.15 E(vib) ... 0.00 freq. 1555.75 E(vib) ... 0.00 freq. 1559.01 E(vib) ... 0.00 freq. 1577.03 E(vib) ... 0.00 freq. 1594.88 E(vib) ... 0.00 freq. 1596.21 E(vib) ... 0.00 freq. 1600.17 E(vib) ... 0.00 freq. 1609.84 E(vib) ... 0.00 freq. 1612.03 E(vib) ... 0.00 freq. 1632.65 E(vib) ... 0.00 freq. 1644.65 E(vib) ... 0.00 freq. 1669.97 E(vib) ... 0.00 freq. 1670.05 E(vib) ... 0.00 freq. 1670.16 E(vib) ... 0.00 freq. 1670.22 E(vib) ... 0.00 freq. 1703.82 E(vib) ... 0.00 freq. 1704.17 E(vib) ... 0.00 freq. 1706.46 E(vib) ... 0.00 freq. 1706.91 E(vib) ... 0.00 freq. 3080.26 E(vib) ... 0.00 freq. 3080.87 E(vib) ... 0.00 freq. 3082.12 E(vib) ... 0.00 freq. 3082.24 E(vib) ... 0.00 freq. 3083.52 E(vib) ... 0.00 freq. 3083.58 E(vib) ... 0.00 freq. 3084.03 E(vib) ... 0.00 freq. 3084.06 E(vib) ... 0.00 freq. 3091.81 E(vib) ... 0.00 freq. 3092.64 E(vib) ... 0.00 freq. 3092.86 E(vib) ... 0.00 freq. 3093.11 E(vib) ... 0.00 freq. 3192.74 E(vib) ... 0.00 freq. 3193.25 E(vib) ... 0.00 freq. 3193.94 E(vib) ... 0.00 freq. 3194.15 E(vib) ... 0.00 freq. 3195.48 E(vib) ... 0.00 freq. 3195.52 E(vib) ... 0.00 freq. 3195.59 E(vib) ... 0.00 freq. 3195.79 E(vib) ... 0.00 freq. 3205.66 E(vib) ... 0.00 freq. 3206.68 E(vib) ... 0.00 freq. 3207.73 E(vib) ... 0.00 freq. 3207.76 E(vib) ... 0.00 freq. 3225.82 E(vib) ... 0.00 freq. 3226.89 E(vib) ... 0.00 freq. 3228.57 E(vib) ... 0.00 freq. 3228.99 E(vib) ... 0.00 freq. 3229.09 E(vib) ... 0.00 freq. 3229.51 E(vib) ... 0.00 freq. 3230.19 E(vib) ... 0.00 freq. 3230.24 E(vib) ... 0.00 freq. 3231.64 E(vib) ... 0.00 freq. 3232.19 E(vib) ... 0.00 freq. 3233.64 E(vib) ... 0.00 freq. 3235.20 E(vib) ... 0.00 freq. 3241.67 E(vib) ... 0.00 freq. 3244.66 E(vib) ... 0.00 freq. 3245.57 E(vib) ... 0.00 freq. 3245.68 E(vib) ... 0.00 freq. 3259.40 E(vib) ... 0.00 freq. 3262.31 E(vib) ... 0.00 freq. 3263.32 E(vib) ... 0.00 freq. 3263.52 E(vib) ... 0.00 freq. 3834.46 E(vib) ... 0.00 ------------ INNER ENERGY ------------ The inner energy is: U= E(el) + E(ZPE) + E(vib) + E(rot) + E(trans) E(el) - is the total energy from the electronic structure calculation = E(kin-el) + E(nuc-el) + E(el-el) + E(nuc-nuc) E(ZPE) - the the zero temperature vibrational energy from the frequency calculation E(vib) - the the finite temperature correction to E(ZPE) due to population of excited vibrational states E(rot) - is the rotational thermal energy E(trans)- is the translational thermal energy Summary of contributions to the inner energy U: Electronic energy ... -5486.34957601 Eh Zero point energy ... 0.94175987 Eh 590.96 kcal/mol Thermal vibrational correction ... 0.06503448 Eh 40.81 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 -5485.33994912 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.06786702 Eh 42.59 kcal/mol Non-thermal (ZPE) correction 0.94175987 Eh 590.96 kcal/mol ----------------------------------------------------------------------- Total correction 1.00962689 Eh 633.55 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -5485.33994912 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -5485.33900491 Eh Note: Rotational entropy computed according to Herzberg Infrared and Raman Spectra, Chapter V,1, Van Nostrand Reinhold, 1945 Point Group: C1, Symmetry Number: 1 Rotational constants in cm-1: 0.000636 0.000595 0.000335 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00130891 Eh 0.82 kcal/mol Vibrational entropy ... 0.11337246 Eh 71.14 kcal/mol Rotational entropy ... 0.02026920 Eh 12.72 kcal/mol Translational entropy ... 0.02241504 Eh 14.07 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.15736561 Eh 98.75 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -5485.33900491 Eh Total entropy correction ... -0.15736561 Eh -98.75 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -5485.49637052 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.85320550 Eh 535.39 kcal/mol Timings for individual modules: Sum of individual times ... 48147.211 sec (= 802.454 min) GTO integral calculation ... 7.783 sec (= 0.130 min) 0.0 % SCF iterations ... 196.807 sec (= 3.280 min) 0.4 % Analytical frequency calculation... 47942.621 sec (= 799.044 min) 99.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 13 hours 22 minutes 50 seconds 148 msec