***************** * 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 = 018_Freq_OH+.inp | 1> #Calculationg Frequencies for [MnIV(O)(tf4tmap,OH)]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 4 4 | 12> Mn -0.005699447416 0.0035626299631 -0.04498282607726 newGTO "def2-TZVPP" end | 13> O -0.04476859297561 0.01483684816718 1.78768674432487 newGTO "def2-TZVP" end | 14> H 0.84068306594696 0.14466278920518 2.14823481469648 newGTO "def2-TZVP" end | 15> N 2.01606369229854 0.00348281561925 0.00831174293606 newGTO "def2-TZVP" end | 16> N -0.00494699721853 2.02539342878411 -0.09548853542369 newGTO "def2-TZVP" end | 17> N -2.02466722970114 -0.00732656956263 -0.00821424524998 newGTO "def2-TZVP" end | 18> N -0.00293573093315 -2.02190347037983 -0.08076549710733 newGTO "def2-TZVP" end | 19> O 0.0180628896312 0.038960656651 -1.87392942369046 newGTO "def2-TZVP" end | 20> H 0.22237110139148 -0.84559460321611 -2.22529994878206 | 21> C 2.831891108853 -1.08867640956138 -0.03197132567739 | 22> C 2.8297210899425 1.09789413750233 -0.02422424175853 | 23> C 2.42120139732484 -2.41974649808902 -0.09046252989165 | 24> C 1.09125337422617 -2.83661652084229 -0.0942153891253 | 25> C -1.0938800523129 -2.84041045030244 -0.06984132485287 | 26> C -2.42553139901305 -2.43096467484156 -0.04414627555113 | 27> C -2.83796323046005 -1.09919872332637 -0.01208155729089 | 28> C -2.83868929407327 1.08351269140596 -0.04372284962957 | 29> C -2.42772267954183 2.41355844458252 -0.10573136982802 | 30> C -1.09908159025249 2.83408210326778 -0.11683608526045 | 31> C 1.08478371611638 2.84231069224902 -0.1052071564871 | 32> C 2.41616468566004 2.42911475337681 -0.0800763816991 | 33> C 4.20280952998197 0.68374242747975 -0.04762895985096 | 34> C 4.20380804288915 -0.67301978800643 -0.05421575308267 | 35> C 0.67991847786283 -4.21119081154018 -0.10180580679633 | 36> C -0.67739777802572 -4.21241568549207 -0.0823251403597 | 37> C -4.21268354400686 -0.68615590948869 -0.02551437882547 | 38> C -4.21329289020048 0.67030896117253 -0.04505548738798 | 39> C -0.69041051195979 4.20964337111868 -0.14365611811027 | 40> C 0.66665056358696 4.21542605738431 -0.1330969492353 | 41> H 5.06293865088242 1.34868276492868 -0.08124677021211 | 42> H 5.06527879140702 -1.33586123403664 -0.08846273553398 | 43> H 1.34674291980999 -5.07165369781448 -0.11512691733113 | 44> H -1.34528404510906 -5.07152013651321 -0.07355041698426 | 45> H -5.07360906314382 -1.35116172796583 -0.03647332851004 | 46> H -5.07287094154972 1.33723923188978 -0.07140633752947 | 47> H -1.36174049816821 5.06531775784613 -0.15831518736754 | 48> H 1.32928730201762 5.0786996709763 -0.13860475019585 | 49> C 3.47835020256717 3.46214510330127 -0.15306830523555 | 50> C 4.18096776531596 3.88264813211905 0.97073494591369 | 51> C 5.21330768890859 4.808966752975 0.88221082690471 | 52> C 5.61396228974324 5.35499542090792 -0.34673753832629 | 53> C 4.90364939955471 4.93847781432046 -1.47905996120807 | 54> C 3.85565216515489 4.02432504507101 -1.36519560009632 | 55> C -3.48245686043892 3.44793422126957 -0.23226423728889 | 56> C -4.10253346913958 4.03135115161296 0.86606148923672 | 57> C -3.90597792882441 3.86191744491889 -1.48739355200363 | 58> C -4.90761658394615 4.81670575334672 -1.66409630184821 | 59> C -5.53008526569605 5.40752037200919 -0.55714621441825 | 60> C -5.10138959005151 4.98642912014345 0.7111404430348 | 61> C -3.48521197053517 -3.46729888376894 -0.09549703618737 | 62> C -3.84520972960067 -4.06798330040974 -1.29485389898531 | 63> C -4.89142666797047 -4.98564624375861 -1.39383715625208 | 64> C -5.61662933049605 -5.36557485159144 -0.25722947146379 | 65> C -5.23087188415981 -4.78302632826142 0.96057253439654 | 66> C -4.2009877253754 -3.85266848509035 1.03310744231153 | 67> C 3.47722072788299 -3.45476876219064 -0.22097910212155 | 68> C 3.87063049131355 -3.90348159959383 -1.47480818009976 | 69> C 4.88026609715994 -4.8506579367811 -1.65286496707146 | 70> C 5.54431889133304 -5.3994854917848 -0.5483422906549 | 71> C 5.14035223993433 -4.95158710472561 0.7192127393236 | 72> C 4.1345105026404 -4.00322873852976 0.87432244870186 | 73> F 3.81713620489578 -3.62635178726981 2.09504306707858 | 74> N 6.63051758884066 -6.40076905718158 -0.64036532693607 | 75> F 5.70393953078719 -5.41513041306858 1.8219873565784 | 76> F 3.28777928525741 -3.42142554719705 -2.55362335019964 | 77> F 5.154057549999 -5.17687534309177 -2.89890551085313 | 78> F -3.20198040407179 -3.765575831493 -2.40381877773487 | 79> F -5.13812826130816 -5.44384763821398 -2.60346841345129 | 80> N -6.73663454851373 -6.33253723962536 -0.26688286165464 | 81> F -5.83490196504541 -5.08986387803106 2.09581445549301 | 82> F -3.92198191786782 -3.33228662851242 2.20985667074863 | 83> F -3.35881237846247 3.33890726511373 -2.56602622958181 | 84> F -5.21387725632096 5.11032643269655 -2.91045510478738 | 85> N -6.59656437035171 6.42951987796666 -0.64708433418158 | 86> F -5.63523562036297 5.48416857825829 1.81360301921501 | 87> F -3.7553638429547 3.6831714934664 2.08715363540301 | 88> F 3.22831029904371 3.68606918857895 -2.47247325683362 | 89> N 6.73014674697822 6.32566500473099 -0.37225938400891 | 90> F 5.16732650903423 5.35909768796641 -2.69844074758746 | 91> F 3.88635610862814 3.39966974071582 2.15922421145862 | 92> F 5.80627003844724 5.14919548611663 2.01339693352492 | 93> C -7.09675444374748 -6.84852139549532 -1.62793970330244 | 94> C -7.9769310291229 -5.674857125962 0.27322329084311 | 95> C -6.3616790368563 -7.52633574899634 0.5648213232653 | 96> H -7.40244302555132 -6.01319354242616 -2.26736594060126 | 97> H -7.93818932578798 -7.53777551716104 -1.48331305258219 | 98> H -6.24487870443641 -7.38701070276019 -2.05504039354467 | 99> H -8.22078217426192 -4.82466790297743 -0.37686569705217 |100> H -7.80750957987751 -5.34045866554136 1.30107732030452 |101> H -8.78370407027892 -6.4196540149134 0.24786303747731 |102> C 7.10463479978577 6.80263656760351 -1.7438583227568 |103> C 7.96669452316447 5.69056169773604 0.2024326233786 |104> C 6.34195110138435 7.54266761485051 0.41921535253858 |105> H 8.22079253306505 4.82010749499076 -0.41633347935839 |106> H 7.78684092673171 5.39041114717852 1.23900625391309 |107> H 8.77007123581118 6.43823173227865 0.16081795370064 |108> H 5.47185919408612 8.0019982833143 -0.06802506302211 |109> H 7.1966352812959 8.23315379372524 0.40898193734367 |110> H 6.1024296746076 7.25569641051453 1.44833309684761 |111> H 7.4200679125275 5.94964503518603 -2.35482302776008 |112> H 7.94296239342841 7.49807079942142 -1.6087402216927 |113> H 6.25595118132363 7.32554794449209 -2.19644938857913 |114> C -6.97262360382186 6.80828430542711 -2.04817465697949 |115> C -6.13332936510063 7.69309333449388 0.0249332382003 |116> C -7.8467096020214 5.9024241264488 0.00257682021675 |117> H -8.15673978797514 5.00248364775434 -0.54418580510003 |118> H -8.6159113492212 6.68270027697658 -0.07447532594211 |119> H -7.65122947662994 5.66900025943079 1.05374926183883 |120> H -5.25115294131454 8.05880583059608 -0.51651026751563 |121> H -5.88840852405253 7.49146079401209 1.07239730143235 |122> H -6.95218558707793 8.42286261596973 -0.03790297899693 |123> H -6.10054207670043 7.22833810746751 -2.56058170309741 |124> H -7.75795812404712 7.57037340286602 -1.96141532134249 |125> H -7.35990252156042 5.92935428663748 -2.574374901149 |126> H -5.48594812982966 -8.00024032702569 0.10222047230175 |127> H -7.21702727723759 -8.21605509937412 0.56350901135588 |128> H -6.13447542742846 -7.2104985589868 1.58835240765878 |129> C 6.99382238331536 -6.79568015599599 -2.04073862973232 |130> C 6.20910521151433 -7.66063402263585 0.06405706594598 |131> C 7.88108316636874 -5.83679843152427 -0.02302347534698 |132> H 6.12718162203211 -7.25081836968159 -2.53157700951563 |133> H 7.80256370033973 -7.53258465614407 -1.95179557866195 |134> H 7.34863596421129 -5.91696404180402 -2.5899874548303 |135> H 5.33008607264017 -8.06248584912543 -0.45646803594125 |136> H 5.97409577197006 -7.44298366191975 1.11074398870469 |137> H 7.04611710448394 -8.36969417257502 0.005364756692 |138> H 8.16180614328884 -4.93825810973456 -0.58776418726562 |139> H 8.66482840894438 -6.6018602738698 -0.10564386475082 |140> H 7.70195140722099 -5.59353659341981 1.02876092416218 |141> * |142> |143> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn -0.005699 0.003563 -0.044983 O -0.044769 0.014837 1.787687 H 0.840683 0.144663 2.148235 N 2.016064 0.003483 0.008312 N -0.004947 2.025393 -0.095489 N -2.024667 -0.007327 -0.008214 N -0.002936 -2.021903 -0.080765 O 0.018063 0.038961 -1.873929 H 0.222371 -0.845595 -2.225300 C 2.831891 -1.088676 -0.031971 C 2.829721 1.097894 -0.024224 C 2.421201 -2.419746 -0.090463 C 1.091253 -2.836617 -0.094215 C -1.093880 -2.840410 -0.069841 C -2.425531 -2.430965 -0.044146 C -2.837963 -1.099199 -0.012082 C -2.838689 1.083513 -0.043723 C -2.427723 2.413558 -0.105731 C -1.099082 2.834082 -0.116836 C 1.084784 2.842311 -0.105207 C 2.416165 2.429115 -0.080076 C 4.202810 0.683742 -0.047629 C 4.203808 -0.673020 -0.054216 C 0.679918 -4.211191 -0.101806 C -0.677398 -4.212416 -0.082325 C -4.212684 -0.686156 -0.025514 C -4.213293 0.670309 -0.045055 C -0.690411 4.209643 -0.143656 C 0.666651 4.215426 -0.133097 H 5.062939 1.348683 -0.081247 H 5.065279 -1.335861 -0.088463 H 1.346743 -5.071654 -0.115127 H -1.345284 -5.071520 -0.073550 H -5.073609 -1.351162 -0.036473 H -5.072871 1.337239 -0.071406 H -1.361740 5.065318 -0.158315 H 1.329287 5.078700 -0.138605 C 3.478350 3.462145 -0.153068 C 4.180968 3.882648 0.970735 C 5.213308 4.808967 0.882211 C 5.613962 5.354995 -0.346738 C 4.903649 4.938478 -1.479060 C 3.855652 4.024325 -1.365196 C -3.482457 3.447934 -0.232264 C -4.102533 4.031351 0.866061 C -3.905978 3.861917 -1.487394 C -4.907617 4.816706 -1.664096 C -5.530085 5.407520 -0.557146 C -5.101390 4.986429 0.711140 C -3.485212 -3.467299 -0.095497 C -3.845210 -4.067983 -1.294854 C -4.891427 -4.985646 -1.393837 C -5.616629 -5.365575 -0.257229 C -5.230872 -4.783026 0.960573 C -4.200988 -3.852668 1.033107 C 3.477221 -3.454769 -0.220979 C 3.870630 -3.903482 -1.474808 C 4.880266 -4.850658 -1.652865 C 5.544319 -5.399485 -0.548342 C 5.140352 -4.951587 0.719213 C 4.134511 -4.003229 0.874322 F 3.817136 -3.626352 2.095043 N 6.630518 -6.400769 -0.640365 F 5.703940 -5.415130 1.821987 F 3.287779 -3.421426 -2.553623 F 5.154058 -5.176875 -2.898906 F -3.201980 -3.765576 -2.403819 F -5.138128 -5.443848 -2.603468 N -6.736635 -6.332537 -0.266883 F -5.834902 -5.089864 2.095814 F -3.921982 -3.332287 2.209857 F -3.358812 3.338907 -2.566026 F -5.213877 5.110326 -2.910455 N -6.596564 6.429520 -0.647084 F -5.635236 5.484169 1.813603 F -3.755364 3.683171 2.087154 F 3.228310 3.686069 -2.472473 N 6.730147 6.325665 -0.372259 F 5.167327 5.359098 -2.698441 F 3.886356 3.399670 2.159224 F 5.806270 5.149195 2.013397 C -7.096754 -6.848521 -1.627940 C -7.976931 -5.674857 0.273223 C -6.361679 -7.526336 0.564821 H -7.402443 -6.013194 -2.267366 H -7.938189 -7.537776 -1.483313 H -6.244879 -7.387011 -2.055040 H -8.220782 -4.824668 -0.376866 H -7.807510 -5.340459 1.301077 H -8.783704 -6.419654 0.247863 C 7.104635 6.802637 -1.743858 C 7.966695 5.690562 0.202433 C 6.341951 7.542668 0.419215 H 8.220793 4.820107 -0.416333 H 7.786841 5.390411 1.239006 H 8.770071 6.438232 0.160818 H 5.471859 8.001998 -0.068025 H 7.196635 8.233154 0.408982 H 6.102430 7.255696 1.448333 H 7.420068 5.949645 -2.354823 H 7.942962 7.498071 -1.608740 H 6.255951 7.325548 -2.196449 C -6.972624 6.808284 -2.048175 C -6.133329 7.693093 0.024933 C -7.846710 5.902424 0.002577 H -8.156740 5.002484 -0.544186 H -8.615911 6.682700 -0.074475 H -7.651229 5.669000 1.053749 H -5.251153 8.058806 -0.516510 H -5.888409 7.491461 1.072397 H -6.952186 8.422863 -0.037903 H -6.100542 7.228338 -2.560582 H -7.757958 7.570373 -1.961415 H -7.359903 5.929354 -2.574375 H -5.485948 -8.000240 0.102220 H -7.217027 -8.216055 0.563509 H -6.134475 -7.210499 1.588352 C 6.993822 -6.795680 -2.040739 C 6.209105 -7.660634 0.064057 C 7.881083 -5.836798 -0.023023 H 6.127182 -7.250818 -2.531577 H 7.802564 -7.532585 -1.951796 H 7.348636 -5.916964 -2.589987 H 5.330086 -8.062486 -0.456468 H 5.974096 -7.442984 1.110744 H 7.046117 -8.369694 0.005365 H 8.161806 -4.938258 -0.587764 H 8.664828 -6.601860 -0.105644 H 7.701951 -5.593537 1.028761 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 -0.010770 0.006732 -0.085005 1 O 8.0000 0 15.999 -0.084600 0.028038 3.378238 2 H 1.0000 0 1.008 1.588661 0.273373 4.059575 3 N 7.0000 0 14.007 3.809808 0.006582 0.015707 4 N 7.0000 0 14.007 -0.009348 3.827439 -0.180447 5 N 7.0000 0 14.007 -3.826067 -0.013845 -0.015523 6 N 7.0000 0 14.007 -0.005548 -3.820844 -0.152625 7 O 8.0000 0 15.999 0.034134 0.073625 -3.541213 8 H 1.0000 0 1.008 0.420220 -1.597942 -4.205207 9 C 6.0000 0 12.011 5.351499 -2.057300 -0.060417 10 C 6.0000 0 12.011 5.347398 2.074719 -0.045777 11 C 6.0000 0 12.011 4.575408 -4.572658 -0.170949 12 C 6.0000 0 12.011 2.062170 -5.360428 -0.178041 13 C 6.0000 0 12.011 -2.067134 -5.367598 -0.131981 14 C 6.0000 0 12.011 -4.583590 -4.593857 -0.083424 15 C 6.0000 0 12.011 -5.362973 -2.077185 -0.022831 16 C 6.0000 0 12.011 -5.364345 2.047542 -0.082624 17 C 6.0000 0 12.011 -4.587731 4.560964 -0.199803 18 C 6.0000 0 12.011 -2.076963 5.355639 -0.220788 19 C 6.0000 0 12.011 2.049944 5.371189 -0.198813 20 C 6.0000 0 12.011 4.565890 4.590362 -0.151322 21 C 6.0000 0 12.011 7.942159 1.292086 -0.090006 22 C 6.0000 0 12.011 7.944046 -1.271823 -0.102453 23 C 6.0000 0 12.011 1.284860 -7.957997 -0.192385 24 C 6.0000 0 12.011 -1.280096 -7.960312 -0.155572 25 C 6.0000 0 12.011 -7.960818 -1.296647 -0.048215 26 C 6.0000 0 12.011 -7.961970 1.266700 -0.085143 27 C 6.0000 0 12.011 -1.304687 7.955073 -0.271471 28 C 6.0000 0 12.011 1.259787 7.966001 -0.251517 29 H 1.0000 0 1.008 9.567567 2.548641 -0.153534 30 H 1.0000 0 1.008 9.571990 -2.524412 -0.167170 31 H 1.0000 0 1.008 2.544975 -9.584037 -0.217558 32 H 1.0000 0 1.008 -2.542218 -9.583784 -0.138990 33 H 1.0000 0 1.008 -9.587732 -2.553326 -0.068925 34 H 1.0000 0 1.008 -9.586337 2.527016 -0.134938 35 H 1.0000 0 1.008 -2.573317 9.572063 -0.299172 36 H 1.0000 0 1.008 2.511989 9.597351 -0.261925 37 C 6.0000 0 12.011 6.573129 6.542506 -0.289257 38 C 6.0000 0 12.011 7.900884 7.337142 1.834423 39 C 6.0000 0 12.011 9.851724 9.087630 1.667137 40 C 6.0000 0 12.011 10.608851 10.119475 -0.655239 41 C 6.0000 0 12.011 9.266554 9.332371 -2.795018 42 C 6.0000 0 12.011 7.286127 7.604872 -2.579846 43 C 6.0000 0 12.011 -6.580890 6.515651 -0.438916 44 C 6.0000 0 12.011 -7.752665 7.618150 1.636619 45 C 6.0000 0 12.011 -7.381229 7.297966 -2.810766 46 C 6.0000 0 12.011 -9.274051 9.102255 -3.144686 47 C 6.0000 0 12.011 -10.450347 10.218733 -1.052854 48 C 6.0000 0 12.011 -9.640229 9.422985 1.343861 49 C 6.0000 0 12.011 -6.586096 -6.552245 -0.180463 50 C 6.0000 0 12.011 -7.266393 -7.687374 -2.446919 51 C 6.0000 0 12.011 -9.243457 -9.421506 -2.633971 52 C 6.0000 0 12.011 -10.613891 -10.139467 -0.486093 53 C 6.0000 0 12.011 -9.884915 -9.038610 1.815219 54 C 6.0000 0 12.011 -7.938716 -7.280488 1.952290 55 C 6.0000 0 12.011 6.570995 -6.528567 -0.417590 56 C 6.0000 0 12.011 7.314432 -7.376511 -2.786984 57 C 6.0000 0 12.011 9.222366 -9.166415 -3.123462 58 C 6.0000 0 12.011 10.477244 -10.203549 -1.036217 59 C 6.0000 0 12.011 9.713858 -9.357144 1.359115 60 C 6.0000 0 12.011 7.813093 -7.565006 1.652230 61 F 9.0000 0 18.998 7.213342 -6.852812 3.959058 62 N 7.0000 0 14.007 12.529862 -12.095701 -1.210115 63 F 9.0000 0 18.998 10.778884 -10.233113 3.443057 64 F 9.0000 0 18.998 6.213002 -6.465557 -4.825649 65 F 9.0000 0 18.998 9.739757 -9.782877 -5.478138 66 F 9.0000 0 18.998 -6.050866 -7.115907 -4.542559 67 F 9.0000 0 18.998 -9.709655 -10.287381 -4.919842 68 N 7.0000 0 14.007 -12.730394 -11.966761 -0.504336 69 F 9.0000 0 18.998 -11.026367 -9.618449 3.960515 70 F 9.0000 0 18.998 -7.411472 -6.297109 4.176024 71 F 9.0000 0 18.998 -6.347236 6.309620 -4.849087 72 F 9.0000 0 18.998 -9.852800 9.657117 -5.499963 73 N 7.0000 0 14.007 -12.465700 12.150032 -1.222812 74 F 9.0000 0 18.998 -10.649052 10.363577 3.427213 75 F 9.0000 0 18.998 -7.096609 6.960185 3.944149 76 F 9.0000 0 18.998 6.100622 6.965661 -4.672297 77 N 7.0000 0 14.007 12.718134 11.953774 -0.703468 78 F 9.0000 0 18.998 9.764832 10.127227 -5.099314 79 F 9.0000 0 18.998 7.344149 6.424445 4.080342 80 F 9.0000 0 18.998 10.972260 9.730569 3.804769 81 C 6.0000 0 12.011 -13.410922 -12.941830 -3.076360 82 C 6.0000 0 12.011 -15.074215 -10.723926 0.516317 83 C 6.0000 0 12.011 -12.021831 -14.222713 1.067358 84 H 1.0000 0 1.008 -13.988590 -11.363289 -4.284701 85 H 1.0000 0 1.008 -15.001004 -14.244331 -2.803055 86 H 1.0000 0 1.008 -11.801110 -13.959427 -3.883464 87 H 1.0000 0 1.008 -15.535027 -9.117301 -0.712173 88 H 1.0000 0 1.008 -14.754055 -10.092004 2.458680 89 H 1.0000 0 1.008 -16.598795 -12.131388 0.468393 90 C 6.0000 0 12.011 13.425814 12.855120 -3.295415 91 C 6.0000 0 12.011 15.054871 10.753603 0.382542 92 C 6.0000 0 12.011 11.984551 14.253576 0.792202 93 H 1.0000 0 1.008 15.535046 9.108683 -0.786756 94 H 1.0000 0 1.008 14.714997 10.186401 2.341382 95 H 1.0000 0 1.008 16.573033 12.166495 0.303902 96 H 1.0000 0 1.008 10.340315 15.121585 -0.128549 97 H 1.0000 0 1.008 13.599670 15.558406 0.772864 98 H 1.0000 0 1.008 11.531921 13.711279 2.736953 99 H 1.0000 0 1.008 14.021896 11.243200 -4.449971 100 H 1.0000 0 1.008 15.010024 14.169300 -3.040078 101 H 1.0000 0 1.008 11.822034 13.843279 -4.150688 102 C 6.0000 0 12.011 -13.176349 12.865793 -3.870489 103 C 6.0000 0 12.011 -11.590313 14.537840 0.047117 104 C 6.0000 0 12.011 -14.828132 11.153965 0.004869 105 H 1.0000 0 1.008 -15.414004 9.453324 -1.028362 106 H 1.0000 0 1.008 -16.281713 12.628473 -0.140738 107 H 1.0000 0 1.008 -14.458728 10.712858 1.991298 108 H 1.0000 0 1.008 -9.923241 15.228936 -0.976063 109 H 1.0000 0 1.008 -11.127479 14.156809 2.026537 110 H 1.0000 0 1.008 -13.137727 15.916904 -0.071626 111 H 1.0000 0 1.008 -11.528354 13.659579 -4.838798 112 H 1.0000 0 1.008 -14.660416 14.305932 -3.706538 113 H 1.0000 0 1.008 -13.908200 11.204856 -4.864864 114 H 1.0000 0 1.008 -10.366940 -15.118263 0.193169 115 H 1.0000 0 1.008 -13.638205 -15.526094 1.064878 116 H 1.0000 0 1.008 -11.592479 -13.625868 3.001551 117 C 6.0000 0 12.011 13.216409 -12.841974 -3.856437 118 C 6.0000 0 12.011 11.733508 -14.476500 0.121050 119 C 6.0000 0 12.011 14.893089 -11.029951 -0.043508 120 H 1.0000 0 1.008 11.578695 -13.702061 -4.783987 121 H 1.0000 0 1.008 14.744709 -14.234522 -3.688359 122 H 1.0000 0 1.008 13.886909 -11.181442 -4.894367 123 H 1.0000 0 1.008 10.072403 -15.235890 -0.862600 124 H 1.0000 0 1.008 11.289405 -14.065201 2.099002 125 H 1.0000 0 1.008 13.315232 -15.816430 0.010138 126 H 1.0000 0 1.008 15.423578 -9.331955 -1.110713 127 H 1.0000 0 1.008 16.374153 -12.475708 -0.199638 128 H 1.0000 0 1.008 14.554579 -10.570252 1.944076 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.833120634440 0.00000000 0.00000000 H 2 1 0 0.964818286676 110.78555326 0.00000000 N 1 2 3 2.022465453491 89.71128270 8.14422787 N 1 2 3 2.022461661421 91.07870318 278.13100581 N 1 2 3 2.019331921480 87.73739084 187.81705298 N 1 2 3 2.025784036198 91.36592715 98.08359585 O 1 2 3 1.829443447029 178.46307206 260.06508804 H 8 1 2 0.973468591714 110.24243555 185.44698670 C 4 1 2 1.363821422462 126.67232471 93.58941952 C 4 1 2 1.364123562038 126.55553692 267.52950815 C 10 4 1 1.394214775671 126.12653718 358.59616569 C 7 1 2 1.364253661178 126.75256849 268.82971249 C 7 1 2 1.363903415229 126.78357484 87.44892659 C 14 7 1 1.393413573843 126.03089614 0.63423482 C 6 1 2 1.361488208218 126.97907087 268.65125623 C 6 1 2 1.361551716073 126.36737758 92.26601691 C 17 6 1 1.393470602625 126.12468115 359.66959361 C 5 1 2 1.360721719455 126.45675403 271.16105251 C 5 1 2 1.361969637888 126.87667038 90.65912482 C 20 5 1 1.394251672334 125.88422519 359.91148972 C 11 4 1 1.434378361491 109.86022189 183.39542558 C 22 11 4 1.356778571560 106.82878871 1.12334499 C 13 7 1 1.434820020788 110.01299953 179.27549700 C 24 13 7 1.357456597899 106.70471670 359.54129162 C 16 6 1 1.435493206963 109.95851097 181.93996048 C 26 16 6 1.356605753918 106.75446458 0.67898250 C 19 5 1 1.435235230200 109.93388787 179.69798722 C 28 19 5 1.357114475006 106.77827491 359.77938457 H 22 11 4 1.087703045027 125.51958787 179.60676436 H 23 22 11 1.087503328241 127.60657115 178.82887149 H 24 13 7 1.088682078028 125.56709626 179.84563311 H 25 24 13 1.088213912470 127.91632506 180.50842156 H 26 16 6 1.087908813590 125.59593960 179.65242279 H 27 26 16 1.088285247379 127.84058665 179.19570969 H 28 19 5 1.087693658525 125.34413622 180.38060200 H 29 28 19 1.088282644773 127.74872112 180.54090618 C 21 20 5 1.483481579627 118.45479461 177.48256341 C 38 21 20 1.390477610040 122.18308342 101.91966280 C 39 38 21 1.389830358293 121.69608252 177.17844442 C 40 39 38 1.403205437482 121.81802596 359.09607887 C 41 40 39 1.400066208408 116.59629249 1.17637040 C 38 21 20 1.388400387801 121.29847201 279.48191608 C 18 17 6 1.482702939330 117.37915393 175.79514122 C 44 18 17 1.389672521430 122.87743379 88.79430274 C 44 18 17 1.387840697445 120.15617690 269.70623087 C 46 44 18 1.395035688127 122.53535075 179.04515669 C 47 46 44 1.400666865977 120.50920646 0.27683753 C 45 44 18 1.390643019186 121.38440836 180.87063808 C 15 14 7 1.483087457594 118.48134072 177.36924108 C 50 15 14 1.388840177727 121.15328283 280.88108607 C 51 50 15 1.395160508668 122.69221678 184.01346169 C 52 51 50 1.400764676134 120.60154099 358.63138924 C 53 52 51 1.403999043773 116.68111119 359.76408650 C 54 53 52 1.389779986088 121.77840376 1.41135414 C 12 10 4 1.484413180124 117.37504839 175.90429542 C 56 12 10 1.388597065097 120.41477951 267.74377654 C 57 56 12 1.395783396415 122.64311179 178.42303900 C 58 57 56 1.400766983227 120.54414429 0.27826837 C 59 58 57 1.403744198419 116.78042284 0.12342959 C 56 12 10 1.390152394841 122.83225504 86.54481604 F 61 56 12 1.316404766548 120.24421458 1.09578341 N 59 58 57 1.480156960598 124.32657180 180.40095963 F 60 59 58 1.322352029371 121.23436786 179.72225928 F 57 56 12 1.317549140371 119.72098051 358.96282397 F 58 57 56 1.316813043896 116.05415476 180.39647620 F 51 50 15 1.317192979323 120.07766986 3.10236577 F 52 51 50 1.316821161901 115.75548076 178.25736871 N 53 52 51 1.479703056766 124.32028013 180.17742363 F 54 53 52 1.322034734785 121.53312780 181.13785597 F 55 54 53 1.316579000252 117.92279972 178.51208317 F 46 44 18 1.317717056436 119.68140268 359.46800625 F 47 46 44 1.316593699077 116.07599856 180.30500239 N 48 47 46 1.479847808469 124.30144071 179.80969722 F 49 45 44 1.322179974180 117.10767462 179.88383267 F 45 44 18 1.316366914322 120.29308287 0.61692655 F 43 38 21 1.316829013402 120.04200487 2.97096623 N 41 40 39 1.479431832880 119.06767629 180.65696046 F 42 41 40 1.316562265281 123.53251397 180.28078476 F 39 38 21 1.316271586389 120.37708388 357.64207780 F 40 39 38 1.321719314619 116.76209634 179.35896123 C 69 53 52 1.499467143437 114.36683177 357.25639975 C 69 53 52 1.504191858669 109.63659197 238.17571568 C 69 53 52 1.502490721406 109.06982291 116.74340591 H 82 69 53 1.095483475049 109.53845280 299.38703802 H 82 69 53 1.097269690207 106.30109021 180.58408788 H 82 69 53 1.094567498545 109.66734368 61.90904801 H 83 69 53 1.097679729269 108.00944228 60.72258078 H 83 69 53 1.094079459489 110.07709240 299.71096332 H 83 69 53 1.098293352515 107.51175511 179.84710056 C 78 41 40 1.499675572335 114.38422817 177.81165847 C 78 41 40 1.504219903040 109.67003201 58.68906380 C 78 41 40 1.502738656882 109.10924414 297.31257220 H 92 78 41 1.097783133232 108.04198719 60.55532439 H 92 78 41 1.094039560834 110.04021418 299.50836585 H 92 78 41 1.098251521150 107.42295155 179.70300156 H 93 78 41 1.097928874150 108.04699399 297.66815843 H 93 78 41 1.098799769473 107.64235890 178.37825464 H 93 78 41 1.094900140495 109.83387404 58.50888531 H 91 78 41 1.095614199319 109.52978656 299.44634292 H 91 78 41 1.097578619636 106.23971424 180.67444641 H 91 78 41 1.094777998129 109.65991386 61.95560878 C 74 48 47 1.499312219394 114.33170120 359.64667293 C 74 48 47 1.504264660131 109.33132662 240.48955724 C 74 48 47 1.504244876032 109.31064031 118.87682488 H 105 74 48 1.097707133000 107.87132793 298.88338039 H 105 74 48 1.098380276683 107.62511843 179.67858877 H 105 74 48 1.094377760713 109.94542878 59.72767105 H 104 74 48 1.097789571080 107.87600186 62.06656866 H 104 74 48 1.094450941579 109.98184893 301.23014424 H 104 74 48 1.098652404834 107.63096754 181.26116963 H 103 74 48 1.095231650139 109.53455258 299.15112322 H 103 74 48 1.097751011575 106.31761095 180.45426905 H 103 74 48 1.095166487352 109.56948754 61.61008780 H 84 69 53 1.097947957743 107.98494428 297.83852720 H 84 69 53 1.098788021764 107.68699650 178.55331366 H 84 69 53 1.094984242558 109.87876714 58.62542417 C 63 59 58 1.499663474530 114.45450120 0.45410320 C 63 59 58 1.503681824901 109.39004760 241.00614861 C 63 59 58 1.504356371352 109.32474494 119.53591154 H 118 63 59 1.095052198638 109.65035751 298.64419758 H 118 63 59 1.097725660871 106.23615294 179.93142724 H 118 63 59 1.095312265247 109.60116411 61.23374015 H 119 63 59 1.097773163570 107.99796396 62.58388474 H 119 63 59 1.094602498841 109.97010738 301.62689212 H 119 63 59 1.098544488116 107.59183260 181.75391316 H 120 63 59 1.097776011466 107.95804521 299.06430699 H 120 63 59 1.098363490206 107.52843982 179.91644990 H 120 63 59 1.094310254025 109.97934673 60.00782413 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.464095969531 0.00000000 0.00000000 H 2 1 0 1.823242330816 110.78555326 0.00000000 N 1 2 3 3.821905822415 89.71128270 8.14422787 N 1 2 3 3.821898656442 91.07870318 278.13100581 N 1 2 3 3.815984305082 87.73739084 187.81705298 N 1 2 3 3.828177034883 91.36592715 98.08359585 O 1 2 3 3.457147092381 178.46307206 260.06508804 H 8 1 2 1.839589038314 110.24243555 185.44698670 C 4 1 2 2.577248984028 126.67232471 93.58941952 C 4 1 2 2.577819945081 126.55553692 267.52950815 C 10 4 1 2.634684097884 126.12653718 358.59616569 C 7 1 2 2.578065796826 126.75256849 268.82971249 C 7 1 2 2.577403927902 126.78357484 87.44892659 C 14 7 1 2.633170045852 126.03089614 0.63423482 C 6 1 2 2.572839848096 126.97907087 268.65125623 C 6 1 2 2.572959860548 126.36737758 92.26601691 C 17 6 1 2.633277814631 126.12468115 359.66959361 C 5 1 2 2.571391394248 126.45675403 271.16105251 C 5 1 2 2.573749618324 126.87667038 90.65912482 C 20 5 1 2.634753822472 125.88422519 359.91148972 C 11 4 1 2.710582275641 109.86022189 183.39542558 C 22 11 4 2.563939924621 106.82878871 1.12334499 C 13 7 1 2.711416890757 110.01299953 179.27549700 C 24 13 7 2.565221208714 106.70471670 359.54129162 C 16 6 1 2.712689028264 109.95851097 181.93996048 C 26 16 6 2.563613346608 106.75446458 0.67898250 C 19 5 1 2.712201522833 109.93388787 179.69798722 C 28 19 5 2.564574690142 106.77827491 359.77938457 H 22 11 4 2.055460870133 125.51958787 179.60676436 H 23 22 11 2.055083460103 127.60657115 178.82887149 H 24 13 7 2.057310974381 125.56709626 179.84563311 H 25 24 13 2.056426269691 127.91632506 180.50842156 H 26 16 6 2.055849716365 125.59593960 179.65242279 H 27 26 16 2.056561073134 127.84058665 179.19570969 H 28 19 5 2.055443132215 125.34413622 180.38060200 H 29 28 19 2.056556154920 127.74872112 180.54090618 C 21 20 5 2.803373910213 118.45479461 177.48256341 C 38 21 20 2.627621878324 122.18308342 101.91966280 C 39 38 21 2.626398749784 121.69608252 177.17844442 C 40 39 38 2.651673986470 121.81802596 359.09607887 C 41 40 39 2.645741703249 116.59629249 1.17637040 C 38 21 20 2.623696497175 121.29847201 279.48191608 C 18 17 6 2.801902493294 117.37915393 175.79514122 C 44 18 17 2.626100481338 122.87743379 88.79430274 C 44 18 17 2.622638835682 120.15617690 269.70623087 C 46 44 18 2.636235397606 122.53535075 179.04515669 C 47 46 44 2.646876781554 120.50920646 0.27683753 C 45 44 18 2.627934456312 121.38440836 180.87063808 C 15 14 7 2.802629127506 118.48134072 177.36924108 C 50 15 14 2.624527579690 121.15328283 280.88108607 C 51 50 15 2.636471274245 122.69221678 184.01346169 C 52 51 50 2.647061615963 120.60154099 358.63138924 C 53 52 51 2.653173685018 116.68111119 359.76408650 C 54 53 52 2.626303560112 121.77840376 1.41135414 C 12 10 4 2.805134380017 117.37504839 175.90429542 C 56 12 10 2.624068163401 120.41477951 267.74377654 C 57 56 12 2.637648361498 122.64311179 178.42303900 C 58 57 56 2.647065975738 120.54414429 0.27826837 C 59 58 57 2.652692097094 116.78042284 0.12342959 C 56 12 10 2.627007310665 122.83225504 86.54481604 F 61 56 12 2.487644490164 120.24421458 1.09578341 N 59 58 57 2.797091290748 124.32657180 180.40095963 F 60 59 58 2.498883188146 121.23436786 179.72225928 F 57 56 12 2.489807043284 119.72098051 358.96282397 F 58 57 56 2.488416022539 116.05415476 180.39647620 F 51 50 15 2.489133996444 120.07766986 3.10236577 F 52 51 50 2.488431363344 115.75548076 178.25736871 N 53 52 51 2.796233536813 124.32028013 180.17742363 F 54 53 52 2.498283588275 121.53312780 181.13785597 F 55 54 53 2.487973744149 117.92279972 178.51208317 F 46 44 18 2.490124358661 119.68140268 359.46800625 F 47 46 44 2.488001520902 116.07599856 180.30500239 N 48 47 46 2.796507077890 124.30144071 179.80969722 F 49 45 44 2.498558050955 117.10767462 179.88383267 F 45 44 18 2.487572959823 120.29308287 0.61692655 F 43 38 21 2.488446200531 120.04200487 2.97096623 N 41 40 39 2.795720997949 119.06767629 180.65696046 F 42 41 40 2.487942119635 123.53251397 180.28078476 F 39 38 21 2.487392816137 120.37708388 357.64207780 F 40 39 38 2.497687530543 116.76209634 179.35896123 C 69 53 52 2.833582247910 114.36683177 357.25639975 C 69 53 52 2.842510665758 109.63659197 238.17571568 C 69 53 52 2.839295982216 109.06982291 116.74340591 H 82 69 53 2.070163752078 109.53845280 299.38703802 H 82 69 53 2.073539209543 106.30109021 180.58408788 H 82 69 53 2.068432807341 109.66734368 61.90904801 H 83 69 53 2.074314071075 108.00944228 60.72258078 H 83 69 53 2.067510547183 110.07709240 299.71096332 H 83 69 53 2.075473650960 107.51175511 179.84710056 C 78 41 40 2.833976121445 114.38422817 177.81165847 C 78 41 40 2.842563661939 109.67003201 58.68906380 C 78 41 40 2.839764512364 109.10924414 297.31257220 H 92 78 41 2.074509476246 108.04198719 60.55532439 H 92 78 41 2.067435149651 110.04021418 299.50836585 H 92 78 41 2.075394601136 107.42295155 179.70300156 H 93 78 41 2.074784886669 108.04699399 297.66815843 H 93 78 41 2.076430640320 107.64235890 178.37825464 H 93 78 41 2.069061409527 109.83387404 58.50888531 H 91 78 41 2.070410785148 109.52978656 299.44634292 H 91 78 41 2.074123001559 106.23971424 180.67444641 H 91 78 41 2.068830593907 109.65991386 61.95560878 C 74 48 47 2.833289483897 114.33170120 359.64667293 C 74 48 47 2.842648240584 109.33132662 240.48955724 C 74 48 47 2.842610854055 109.31064031 118.87682488 H 105 74 48 2.074365856621 107.87132793 298.88338039 H 105 74 48 2.075637913831 107.62511843 179.67858877 H 105 74 48 2.068074254801 109.94542878 59.72767105 H 104 74 48 2.074521642015 107.87600186 62.06656866 H 104 74 48 2.068212546597 109.98184893 301.23014424 H 104 74 48 2.076152161511 107.63096754 181.26116963 H 103 74 48 2.069687871965 109.53455258 299.15112322 H 103 74 48 2.074448775111 106.31761095 180.45426905 H 103 74 48 2.069564732143 109.56948754 61.61008780 H 84 69 53 2.074820949432 107.98494428 297.83852720 H 84 69 53 2.076408440367 107.68699650 178.55331366 H 84 69 53 2.069220339393 109.87876714 58.62542417 C 63 59 58 2.833953259907 114.45450120 0.45410320 C 63 59 58 2.841546841617 109.39004760 241.00614861 C 63 59 58 2.842821549674 109.32474494 119.53591154 H 118 63 59 2.069348757775 109.65035751 298.64419758 H 118 63 59 2.074400869224 106.23615294 179.93142724 H 118 63 59 2.069840212442 109.60116411 61.23374015 H 119 63 59 2.074490636316 107.99796396 62.58388474 H 119 63 59 2.068498948315 109.97010738 301.62689212 H 119 63 59 2.075948228468 107.59183260 181.75391316 H 120 63 59 2.074496018060 107.95804521 299.06430699 H 120 63 59 2.075606191988 107.52843982 179.91644990 H 120 63 59 2.067946685649 109.97934673 60.00782413 --------------------- 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 H : 4s contracted to 2s pattern {31} Group 6 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 8H basis set group => 5 Atom 9C basis set group => 6 Atom 10C basis set group => 6 Atom 11C basis set group => 6 Atom 12C basis set group => 6 Atom 13C basis set group => 6 Atom 14C basis set group => 6 Atom 15C basis set group => 6 Atom 16C basis set group => 6 Atom 17C basis set group => 6 Atom 18C basis set group => 6 Atom 19C basis set group => 6 Atom 20C basis set group => 6 Atom 21C basis set group => 6 Atom 22C basis set group => 6 Atom 23C basis set group => 6 Atom 24C basis set group => 6 Atom 25C basis set group => 6 Atom 26C basis set group => 6 Atom 27C basis set group => 6 Atom 28C basis set group => 6 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 6 Atom 38C basis set group => 6 Atom 39C basis set group => 6 Atom 40C basis set group => 6 Atom 41C basis set group => 6 Atom 42C basis set group => 6 Atom 43C basis set group => 6 Atom 44C basis set group => 6 Atom 45C basis set group => 6 Atom 46C basis set group => 6 Atom 47C basis set group => 6 Atom 48C basis set group => 6 Atom 49C basis set group => 6 Atom 50C basis set group => 6 Atom 51C basis set group => 6 Atom 52C basis set group => 6 Atom 53C basis set group => 6 Atom 54C basis set group => 6 Atom 55C basis set group => 6 Atom 56C basis set group => 6 Atom 57C basis set group => 6 Atom 58C basis set group => 6 Atom 59C basis set group => 6 Atom 60C basis set group => 6 Atom 61F basis set group => 7 Atom 62N basis set group => 8 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 67F basis set group => 7 Atom 68N basis set group => 8 Atom 69F basis set group => 7 Atom 70F basis set group => 7 Atom 71F basis set group => 7 Atom 72F basis set group => 7 Atom 73N basis set group => 8 Atom 74F basis set group => 7 Atom 75F basis set group => 7 Atom 76F basis set group => 7 Atom 77N basis set group => 8 Atom 78F basis set group => 7 Atom 79F basis set group => 7 Atom 80F basis set group => 7 Atom 81C basis set group => 6 Atom 82C basis set group => 6 Atom 83C basis set group => 6 Atom 84H basis set group => 5 Atom 85H basis set group => 5 Atom 86H basis set group => 5 Atom 87H basis set group => 5 Atom 88H basis set group => 5 Atom 89H basis set group => 5 Atom 90C basis set group => 6 Atom 91C basis set group => 6 Atom 92C basis set group => 6 Atom 93H basis set group => 5 Atom 94H basis set group => 5 Atom 95H basis set group => 5 Atom 96H basis set group => 5 Atom 97H basis set group => 5 Atom 98H basis set group => 5 Atom 99H basis set group => 5 Atom 100H basis set group => 5 Atom 101H basis set group => 5 Atom 102C basis set group => 6 Atom 103C basis set group => 6 Atom 104C basis set group => 6 Atom 105H basis set group => 5 Atom 106H basis set group => 5 Atom 107H basis set group => 5 Atom 108H basis set group => 5 Atom 109H basis set group => 5 Atom 110H basis set group => 5 Atom 111H basis set group => 5 Atom 112H basis set group => 5 Atom 113H basis set group => 5 Atom 114H basis set group => 5 Atom 115H basis set group => 5 Atom 116H basis set group => 5 Atom 117C basis set group => 6 Atom 118C basis set group => 6 Atom 119C basis set group => 6 Atom 120H basis set group => 5 Atom 121H basis set group => 5 Atom 122H basis set group => 5 Atom 123H basis set group => 5 Atom 124H basis set group => 5 Atom 125H basis set group => 5 Atom 126H basis set group => 5 Atom 127H basis set group => 5 Atom 128H basis set group => 5 ------------------------------- 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 8H basis set group => 3 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 28C basis set group => 5 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 36H basis set group => 3 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 60C basis set group => 5 Atom 61F basis set group => 6 Atom 62N basis set group => 4 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 67F basis set group => 6 Atom 68N basis set group => 4 Atom 69F basis set group => 6 Atom 70F basis set group => 6 Atom 71F basis set group => 6 Atom 72F basis set group => 6 Atom 73N basis set group => 4 Atom 74F basis set group => 6 Atom 75F basis set group => 6 Atom 76F basis set group => 6 Atom 77N basis set group => 4 Atom 78F basis set group => 6 Atom 79F basis set group => 6 Atom 80F basis set group => 6 Atom 81C basis set group => 5 Atom 82C basis set group => 5 Atom 83C basis set group => 5 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 89H basis set group => 3 Atom 90C basis set group => 5 Atom 91C basis set group => 5 Atom 92C basis set group => 5 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 101H basis set group => 3 Atom 102C basis set group => 5 Atom 103C basis set group => 5 Atom 104C basis set group => 5 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 116H basis set group => 3 Atom 117C basis set group => 5 Atom 118C basis set group => 5 Atom 119C basis set group => 5 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 Atom 128H 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 ... 1257 # of primitive gaussian functions ... 2399 # of contracted shells ... 634 # of contracted basis functions ... 1410 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 2371 # of primitive gaussian functions ... 6583 # of contracted shells ... 1483 # of contracted aux-basis functions ... 4613 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) 70982 of 201295 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 ( 0.045 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 5.618 sec ( 0.094 min) One electron matrix time ... 1.473 sec ( 0.025 min) = 26.2% Schwartz matrix evaluation time ... 1.424 sec ( 0.024 min) = 25.3% Two index repulsion integral time ... 0.789 sec ( 0.013 min) = 14.0% Cholesky decomposition of V ... 1.853 sec ( 0.031 min) = 33.0% 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 .... 4613 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 018_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 4 Multiplicity Mult .... 4 Number of Electrons NEL .... 619 Basis Dimension Dim .... 1410 Nuclear Repulsion ENuc .... 16279.4695842442 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 ... 1.031e-04 Time for diagonalization ... 0.667 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.359 sec Total time needed ... 1.036 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) ... 177060 ( 0.0 sec) # of grid points (after weights+screening) ... 151980 ( 0.8 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 ... 151980 Total number of batches ... 2436 Average number of points per batch ... 62 Average number of grid points per atom ... 1178 Average number of shells per batch ... 197.86 (31.21%) Average number of basis functions per batch ... 470.90 (33.40%) Average number of large shells per batch ... 119.39 (60.34%) Average number of large basis fcns per batch ... 293.60 (62.35%) Maximum spatial batch extension ... 15.94, 20.91, 14.41 au Average spatial batch extension ... 0.14, 0.14, 0.15 au Time for grid setup = 1.372 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 = 623.052513472 EX = -508.535354150 EC = -22.314020160 EX+EC = -530.849374311 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 ( 3.9 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) ... 63234 ( 0.0 sec) # of grid points (after weights+screening) ... 55313 ( 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 ... 55313 Total number of batches ... 920 Average number of points per batch ... 60 Average number of grid points per atom ... 429 Average number of shells per batch ... 212.69 (33.55%) Average number of basis functions per batch ... 508.56 (36.07%) Average number of large shells per batch ... 129.19 (60.74%) Average number of large basis fcns per batch ... 321.63 (63.24%) Maximum spatial batch extension ... 13.42, 18.22, 14.53 au Average spatial batch extension ... 0.18, 0.18, 0.20 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.2 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) ... 79250 ( 0.0 sec) # of grid points (after weights+screening) ... 68987 ( 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 ... 68987 Total number of batches ... 1141 Average number of points per batch ... 60 Average number of grid points per atom ... 535 Average number of shells per batch ... 212.05 (33.45%) Average number of basis functions per batch ... 505.92 (35.88%) Average number of large shells per batch ... 127.11 (59.94%) Average number of large basis fcns per batch ... 314.23 (62.11%) Maximum spatial batch extension ... 15.37, 15.36, 15.49 au Average spatial batch extension ... 0.17, 0.17, 0.20 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) ... 153264 ( 0.0 sec) # of grid points (after weights+screening) ... 132095 ( 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 ... 132095 Total number of batches ... 2117 Average number of points per batch ... 62 Average number of grid points per atom ... 1024 Average number of shells per batch ... 199.95 (31.54%) Average number of basis functions per batch ... 476.62 (33.80%) Average number of large shells per batch ... 120.96 (60.50%) Average number of large basis fcns per batch ... 297.43 (62.40%) Maximum spatial batch extension ... 15.29, 19.84, 16.63 au Average spatial batch extension ... 0.14, 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 = 4.274 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 ... 4954 GEPOL Volume ... 8074.1782 GEPOL Surface-area ... 3393.7966 Calculating surface distance matrix ... done! ( 0.5s) Performing Cholesky decomposition & store ... done! ( 1.7s) 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 -5529.1894553443 0.00000000000068.34256057 0.35442837 16.5361912 11.535695981 1 -13253.9265198303-7724.737064485985136.64762794 0.55963436 205.8948748 331.097656361 2 -35515.6412997449-22261.714779914670175.57462967 0.67355028 479.5894856 675.481144492 3 -16252.036600247719263.604699497235176.79226910 0.88832795 242.2651780 469.392604448 4 -5062.136263712411189.900336535258204.94135895 0.58565214 82.2005477 150.630946215 5 -156967.0973098489-151904.961046136421230.90022565 0.96724928 753.1146860 1876.037170668 6 -144644.957173230112322.140136618807268.92267499 1.06133642 449.5983777 2061.343775484 7 -226147.2876131518-81502.330439921760330.14148781 1.22213838 612.0071171 2356.986739162 8 -479080.2752965258-252932.987683373969148.22976553 0.67046346 1117.2996301 3373.152724485 9 -918948.7200559210-439868.444759395206101.47371827 0.48176602 2022.8514690 4388.343742050 10 -1286066.1337683159-367117.413712394889128.16184359 0.40044791 2553.5338344 5140.784437660 11 -1592670.3500243290-306604.21625601314064.11971017 0.25209750 3438.1110611 4852.137057505 12 -1872121.6965596508-279451.34653532179179.93419329 0.20444338 3959.0065507 4754.015645455 13 -1977074.2125058025-104952.51594615168939.63284894 0.14540223 4477.0636867 4636.958353571 14 -2073425.5101670991-96351.29766129655856.82578186 0.12571955 4334.4593932 3925.483452362 15 -2126557.8604978072-53132.35033070808326.21847084 0.11059094 5156.2209973 3271.153883285 16 -2155375.7279707221-28817.86747291497930.50723954 0.09498162 3845.9998805 3002.505486436 17 -2173759.4905398833-18383.76256916113219.86122983 0.08102488 3431.3476149 2655.477239330 18 -2150567.528104972623191.96243491070326.63225059 0.07879901 3384.3681474 3499.687567049 19 -2185929.5766986506-35362.04859367804612.22361491 0.08348077 3014.0920886 2658.197124984 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 20 -2139486.019921551946443.55677709868222.19151571 0.07478858 3842.6485564 3866.004732472 21 -2227405.9352061599-87919.915284608025 6.95944547 0.02867503 2150.9643227 1396.765289225 22 -2238798.2500668331-11392.31486067315611.66457054 0.04095352 846.5845171 807.502932635 23 -2242657.7736238255-3859.52355699241220.63946089 0.07122000 2146.0019478 950.764998829 24 -2250505.4046547320-7847.631030906457 5.26203478 0.02288619 1907.2090081 1005.260397487 25 -2257720.8021599175-7215.39750518556719.74066090 0.06046740 635.4628022 441.297683835 26 -2261193.5052544270-3472.703094509430 4.20195691 0.02544887 3174.3399190 974.864339135 27 -2265114.7097602868-3921.204505859874 9.42363248 0.02977645 2966.1862984 792.952128282 28 -2270143.6369448155-5028.927184528671 8.20579481 0.02487260 1241.4030055 483.123939205 29 -2273074.5907029388-2930.95375812333111.43230323 0.03476513 1340.2458162 535.921038913 30 -2276432.2239142805-3357.63321134168710.69088992 0.03207707 1414.5314330 601.915850034 31 -2280427.3953656750-3995.171451394446 6.69026071 0.02023157 751.4030292 521.035273162 32 -2283287.4634565553-2860.068090880290 7.36536171 0.02611108 676.7642526 442.854035377 33 -2283578.2198953433-290.756438788027 8.17576675 0.02749673 3256.0406424 867.574888071 34 -2287172.0629339023-3593.843038558960 8.29888814 0.02604661 2368.7149500 644.706536680 35 -2289914.2163888058-2742.153454903513 5.89254904 0.02286501 1662.9340168 655.119517452 36 -2291685.1814441094-1770.965055303648 6.50257968 0.02306777 2072.1454832 682.860252345 37 -2293431.7506047236-1746.569160614163 9.26890302 0.03210723 1103.6412925 674.926687191 38 -2291752.80578135651678.944823367056 8.39634027 0.03244191 2815.2527083 1170.092164252 39 -2292743.0532034244-990.247422067914 5.14930580 0.03027494 4969.5385053 1330.481419298 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 40 -2294380.9826972373-1637.929493812844 4.65174856 0.02253181 4736.6084467 1247.339258426 41 -2301032.0648392984-6651.082142061088 3.83460350 0.01170291 2554.8033191 597.320946209 42 -2303160.9280049875-2128.863165689167 7.01544222 0.02110346 786.7473152 414.182154080 43 -2305403.8828615420-2242.95485655451212.56426429 0.03697660 1923.0655232 392.570697487 44 -2309596.9534228388-4193.070561296772 4.12916433 0.01210838 867.6247818 302.144458549 45 -2311011.8345650774-1414.88114223862115.23451351 0.04426527 142.5605308 242.408197867 46 -2315433.0994191412-4421.264854063746 5.25413890 0.01578122 241.0014864 278.514135231 47 -2316890.2565997615-1457.157180620357 4.47299263 0.01451328 447.1650072 326.016687401 48 -2317732.4279602966-842.171360535081 4.48870667 0.01398337 735.3732532 442.445672025 49 -2319377.3545769136-1644.92661661701310.36841755 0.02976251 1139.3642763 319.063858697 50 -2322318.6106847804-2941.256107866764 2.26922299 0.00708855 1216.3125427 279.227803932 51 -2323036.8563319123-718.24564713193111.53361796 0.03271444 563.5207390 237.043926321 52 -2326019.1829543989-2982.326622486580 5.47876659 0.01543658 319.6519994 239.285372227 53 -2327500.1340617798-1480.951107380912 5.84212883 0.01688252 605.3505652 231.203436508 54 -2328832.3658884093-1332.231826629490 5.28220319 0.01520948 301.7388585 297.805307425 55 -2330195.3589813989-1362.993092989549 8.50765963 0.02386949 866.6496088 276.337530493 56 -2332324.9275596729-2129.568578273989 1.53768823 0.00485283 1155.7428057 251.047606256 57 -2332736.7294860315-411.80192635860310.74004278 0.02976947 543.8544728 216.559391238 58 -2335163.4566679848-2426.727181953378 2.82215982 0.00866548 328.5728869 265.104628910 59 -2335928.9655974610-765.508929476142 6.68419504 0.01852145 315.3747913 219.049954699 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 60 -2337451.3721425603-1522.406545099337 1.40933965 0.00395455 159.4054511 205.439068011 61 -2337853.2003137614-401.828171201050 2.74342062 0.00745262 70.4501355 166.160898840 62 -2338467.5084952302-614.308181468863 5.11702864 0.01391398 59.4669685 161.779932135 63 -2339593.6080817338-1126.09958650358012.80151147 0.03480448 38.6939122 157.946952813 64 -2342267.5777862407-2673.96970450691941.32894967 0.11245206 140.6624398 187.967461879 65 -2349303.8753585438-7036.29757230309845.18855162 0.12770200 798.9096049 594.873051763 66 -2358161.0905269254-8857.21516838157568.20139992 0.19024332 546.8413631 452.695474279 67 -2345421.059897478712740.03062944673015.75008556 0.04270772 715.9542644 424.898020769 68 -2348465.4922630563-3044.43236557766821.61588963 0.05860285 352.4145579 343.345166500 69 -2353161.1434057932-4695.651142736897 6.40442827 0.01726604 300.1479390 208.810192156 70 -2354469.7239076421-1308.58050184883212.22681768 0.03305021 163.5364789 161.543550544 71 -2356213.5726960688-1743.848788426723 9.99189546 0.02830825 607.5744175 350.735916030 72 -2356740.3899212293-526.817225160543 8.65696691 0.02563542 962.9825036 622.078542699 73 -2354131.48004468812608.909876541235 1.30060426 0.00657815 1722.2226982 800.415976143 74 -2356696.7917752927-2565.311730604619 3.62925090 0.00964903 147.3205315 167.009751960 75 -2357332.9925094005-636.200734107755 7.67634147 0.01998450 79.6441492 143.009359921 76 -2357994.4475384289-661.455029028468 1.54077123 0.00893292 489.5037467 349.370679109 77 -2357892.2460276727 102.201510756277 2.19977566 0.00830215 898.9152209 491.739023140 78 -2358395.1498751855-502.903847512789 1.00396675 0.00523499 578.7463193 371.788004560 79 -2358968.5887805549-573.438905369490 2.64154140 0.00798436 480.0332582 199.647499838 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 80 -2358555.6084415913 412.980338963680 0.96781845 0.00534199 1095.5419553 452.370891299 81 -2359526.5421876786-970.933746087365 1.66587610 0.00441819 413.0743750 193.237268910 82 -2359862.5178725198-335.975684841163 3.12802331 0.00798691 136.4745685 136.851386294 83 -2360373.1435515531-510.625679033343 5.95257263 0.01517055 152.6594158 118.991224305 84 -2361288.2015182865-915.057966733351 3.40407893 0.00874467 181.7725362 121.357691269 85 -2361752.0261529777-463.824634691235 5.64936473 0.01440528 329.9857589 154.400407163 86 -2362637.5924496446-885.566296666861 5.07543233 0.01296691 88.6759288 121.919321479 87 -2363301.2675723908-663.67512274626610.54299689 0.02670828 230.4358682 172.765382033 88 -2364601.1272618426-1299.859689451754 8.04659319 0.02063645 243.5400390 240.116938736 89 -2363726.2222580658 874.905003776774 4.23499980 0.01069936 221.6288334 123.729657095 90 -2364354.2405725894-628.018314523622 3.13720880 0.00788377 268.3255195 120.102144727 91 -2364806.6207641941-452.380191604607 3.76986013 0.00957219 141.8344811 110.272845554 92 -2365323.2259334680-516.605169273913 1.97926597 0.00530896 117.4042069 134.976216797 93 -2365579.8309927690-256.605059301015 2.43674527 0.00622803 196.4126191 148.389534657 94 -2365871.7058825316-291.874889762606 1.35539942 0.00355289 225.7712959 162.306254369 95 -2366158.9157520258-287.209869494196 3.52874865 0.00882744 186.5260152 98.541923349 96 -2366626.7180046793-467.802252653521 2.05231941 0.00533790 476.8687350 121.074504649 97 -2366913.8906906843-287.172686005011 2.77562861 0.00700653 226.3788579 113.464819926 98 -2367289.2951387800-375.404448095709 1.98084553 0.00504987 72.0448996 106.641197772 99 -2367558.9489609562-269.653822176158 3.03186046 0.00781987 84.4487374 113.970462361 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 100 -2367937.8919798043-378.943018848076 0.56038475 0.00210463 117.2855357 136.679665356 101 -2368063.4928102577-125.600830453448 1.10751065 0.00275656 46.2439379 89.165731699 102 -2368214.8342218134-151.341411555652 2.06176607 0.00511035 29.4395082 83.256438585 103 -2368491.5798205128-276.745598699432 5.84611511 0.01453637 26.6998383 80.502027197 104 -2369216.9103024174-725.33048190455919.70889249 0.05001039 234.1958069 129.969252632 105 -2371550.7795230504-2333.86922063306013.33150512 0.03417052 408.1311396 232.378814278 106 -2370025.19386192601525.585661124438 1.85865278 0.00553811 145.6495454 152.552288561 107 -2370202.1324323760-176.938570450060 4.23455431 0.01073899 231.2409132 175.855130416 108 -2369700.5735420366 501.558890339453 7.90612429 0.01980918 141.4438004 138.720195262 109 -2370812.1539600794-1111.580418042839 3.22993805 0.00817806 79.5558475 81.244542433 110 -2371218.6767252199-406.522765140515 3.05299736 0.00920901 106.7679009 89.250459705 111 -2371075.9328892892 142.743835930713 1.02854671 0.00479733 1147.4924109 371.411442098 112 -2371666.4901934424-590.557304153219 1.40069650 0.00378609 93.3576347 91.458223123 113 -2371843.7296801256-177.239486683160 0.22405212 0.00115980 94.7409199 92.598695637 114 -2371818.2791170264 25.450563099235 2.39003331 0.00617853 127.7424964 127.245001298 115 -2372189.7948112655-371.515694239177 2.00222614 0.00513325 39.8916991 72.363125971 116 -2372440.7641934417-250.969382176176 1.19394578 0.00336776 67.3030738 74.517338836 117 -2372575.9705107645-135.206317322794 1.56352703 0.00430468 206.5796270 101.403208418 118 -2372787.5999622485-211.629451483954 1.14116133 0.00315923 141.7429913 80.588976166 119 -2372930.5302951671-142.930332918651 1.14728465 0.00316281 138.0444395 82.772797420 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 120 -2373067.3987495513-136.868454384152 0.33361618 0.00136042 124.7936131 92.903187508 121 -2373129.0676878821 -61.668938330840 0.65536416 0.00170921 45.1169616 65.575208976 122 -2373213.2778139077 -84.210126025602 1.23573879 0.00322296 22.4219846 62.565613389 123 -2373370.0799616389-156.802147731185 3.39194306 0.00892293 32.0794962 60.772875760 124 -2373777.1125283334-407.032566694543 8.56446205 0.02316360 209.8366017 89.531821732 125 -2374773.9735278222-996.860999488737 4.87561105 0.01339388 305.3473712 141.719396940 126 -2374227.4430732485 546.530454573687 1.50102186 0.00458509 129.5829605 108.739665803 127 -2374373.5084487051-146.065375456586 2.89524646 0.00784558 260.8415524 129.973187632 128 -2374053.9311868064 319.577261898667 4.16205239 0.01119581 89.3570242 94.000889776 129 -2374611.4848615518-557.553674745373 1.85772796 0.00508774 55.0799004 59.476875727 130 -2374839.8427186105-228.357857058756 1.27172697 0.00458029 73.6322809 67.345175323 131 -2374831.3559797597 8.486738850828 0.74258819 0.00339384 800.1265288 213.107420467 132 -2375096.5745714502-265.218591690529 2.58067207 0.00709409 56.2927834 60.182850108 133 -2375387.5755507722-291.000979322009 1.84403206 0.00512013 189.5613619 96.556313656 134 -2375159.6067856392 227.968765133061 1.81222107 0.00501127 95.8858990 90.759044697 135 -2375414.8444200149-255.237634375691 1.25180337 0.00348394 39.8461149 56.323320469 136 -2375565.0362328719-150.191812857054 1.42018693 0.00395914 62.5170331 64.482483042 137 -2375736.3191102957-171.282877423801 0.32901469 0.00113454 102.9825516 63.435674327 138 -2375783.6717842142 -47.352673918474 1.88556430 0.00528952 83.8368742 56.210727911 139 -2375988.3030633051-204.631279090885 0.24070834 0.00122208 147.8537713 93.663386548 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 140 -2376003.5021332763 -15.199069971219 0.20896223 0.00085651 59.5930700 73.140916596 141 -2376043.5513124545 -40.049179178197 0.41035973 0.00116082 24.4970633 49.933454869 142 -2376094.0922382278 -50.540925773326 0.74597291 0.00206735 16.9013547 48.207823725 143 -2376185.7235127697 -91.631274541840 3.37296558 0.00943283 16.7866657 46.775625231 144 -2376576.8381869402-391.114674170502 5.97479568 0.01695557 186.2816284 72.132112696 145 -2377240.3944793353-663.556292395107 2.85623412 0.00831021 392.4475470 119.119798728 146 -2376922.1128920689 318.281587266363 2.02698213 0.00588760 124.4522498 109.094913605 147 -2376704.1368889296 217.976003139280 0.20414981 0.00114874 114.1530404 81.486668735 148 -2376670.4624526878 33.674436241854 2.85498064 0.00808117 79.6880257 81.953520146 149 -2377044.3690445875-373.906591899693 1.30579132 0.00375967 41.2313769 45.284982588 *** 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 150 -2377194.88279609 -150.5137515026 105.962911 105.962911 0.739557 0.003144 *** Restarting incremental Fock matrix formation *** 151 -2377158.63653501 36.2462610756 672.532058 0.036948 7.972323 0.032442 152 -2359421.26970615 17737.3668288602 8204.386774 0.033922 7.421285 0.029677 153 -2377471.57148536 -18050.3017792022 64.961771 0.003273 1.587441 0.006732 154 -2376827.36704855 644.2044368032 298.124451 0.002531 1.961521 0.008900 155 -2377409.65571660 -582.2886680453 197.233316 0.016175 3.980834 0.015098 156 -2368964.70763567 8444.9480809327 1230.057149 0.014242 1.312405 0.007034 157 -2377651.16269356 -8686.4550578981 276.087399 0.016584 3.613679 0.020889 158 -2359550.52620079 18100.6364927758 1867.477687 0.018114 4.965568 0.022865 159 -2375097.46586676 -15546.9396659685 2222.655096 0.067468 21.201892 0.082925 160 -2189965.37186594 185132.0940008201 10676.113370 0.062108 21.423580 0.070901 161 -2375885.11561505 -185919.7437491105 553.472259 0.035151 13.243929 0.060696 162 -2280040.82256246 95844.2930525900 5184.873999 0.047002 18.161511 0.056466 163 -2361175.02404585 -81134.2014833959 2354.054924 0.099663 33.681732 0.149141 164 -1983997.82184933 377177.2021965198 5927.266798 0.073644 28.925200 0.122087 165 -2311142.45921851 -327144.6373691773 3578.599962 0.230222 50.749734 0.236054 166 -1518609.49405962 792532.9651588867 4988.355103 0.217261 45.025828 0.173570 167 -1933701.32007671 -415091.8260170883 4956.070740 0.297219 33.283584 0.179562 168 -1587846.64323655 345854.6768401661 5758.467491 0.312592 29.849123 0.160612 169 -1888766.39834277 -300919.7551062200 4787.845441 0.364074 61.160518 0.178292 170 -1684070.47767319 204695.9206695752 4256.037280 0.199457 42.408581 0.162298 *** Restarting incremental Fock matrix formation *** 171 -1977302.77515797 -293232.2974847774 3388.828948 0.301726 26.814401 0.167934 172 -1747926.82002900 229375.9551289673 3655.076367 0.173906 21.661812 0.152468 173 -2005097.31026549 -257170.4902364844 7296.581828 0.365085 30.083829 0.162754 174 -1747335.44670003 257761.8635654571 6857.472067 0.179071 36.454187 0.157061 175 -1994723.18955906 -247387.7428590283 7765.452586 0.357840 26.717291 0.165445 176 -1751984.28132716 242738.9082319010 6516.125325 0.155765 31.415974 0.153080 177 -2004070.41613782 -252086.1348106680 6837.062231 0.292577 54.151567 0.215557 178 -1574443.05998417 429627.3561536488 5482.650466 0.252078 59.313470 0.193252 179 -1969545.94943734 -395102.8894531666 6109.215062 0.314124 48.349797 0.216889 180 -1518477.55225974 451068.3971775989 3729.485146 0.302584 47.773150 0.182780 181 -1909068.66700677 -390591.1147470260 5672.147064 0.338424 62.923365 0.241525 182 -1537790.08434593 371278.5826608390 4519.957881 0.207419 53.912175 0.213575 183 -1890134.43245266 -352344.3481067307 4730.525368 0.277268 77.795732 0.293729 184 -1470915.83878691 419218.5936657516 5355.357305 0.203320 85.599053 0.275133 185 -1898173.62647162 -427257.7876847163 5320.557316 0.408262 99.344017 0.371774 186 -1401339.43000086 496834.1964707689 3631.219706 0.283874 76.413606 0.233640 187 -1736542.31476845 -335202.8847675964 4474.042411 0.409207 39.081782 0.259146 188 -1664503.04313105 72039.2716374071 4068.424887 0.253338 79.919924 0.250198 189 -1934798.13172741 -270295.0885963608 4332.102454 0.280544 121.511073 0.365605 190 -1471488.09009759 463310.0416298201 3812.084560 0.207190 93.930631 0.256178 *** Restarting incremental Fock matrix formation *** 191 -1903559.38217216 -432071.2920745793 4652.856247 0.345876 117.377379 0.329601 192 -1420884.78739462 482674.5947775450 2995.018156 0.165948 82.921586 0.215669 193 -1808396.30966823 -387511.5222736113 3699.293210 0.403537 43.645455 0.258687 194 -1536898.45845705 271497.8512111828 3436.615999 0.203050 83.388579 0.188724 195 -1837247.72763360 -300349.2691765488 4756.736272 0.373174 96.736525 0.307712 196 -1580384.24715831 256863.4804752846 4748.489595 0.219864 92.048366 0.254252 197 -1937849.69824330 -357465.4510849887 3196.941041 0.346550 103.107102 0.349509 198 -1503442.92372246 434406.7745208377 3328.148565 0.163101 96.236288 0.270499 199 -1895450.24368024 -392007.3199577774 3488.644960 0.423535 116.985228 0.363891 200 -1489703.32127013 405746.9224101114 3433.430460 0.188271 99.162703 0.233494 201 -1829914.26184391 -340210.9405737827 3667.407213 0.393724 114.196347 0.375076 202 -1506095.24036999 323819.0214739214 3573.637906 0.169654 141.666511 0.310014 203 -1889433.69082359 -383338.4504536022 3966.978413 0.442288 208.049897 0.471110 204 -1380280.58716393 509153.1036596650 3530.941646 0.193224 129.047796 0.278717 205 -1775391.34515675 -395110.7579928243 3844.081433 0.359460 70.181033 0.359047 206 -1504446.33697089 270945.0081858626 4056.031726 0.164353 138.026651 0.338167 207 -1921913.27048646 -417466.9335155701 3597.322462 0.441762 228.062403 0.556373 208 -1382578.22630848 539335.0441779811 3699.942301 0.127977 164.856778 0.352164 209 -1833251.99036835 -450673.7640598686 3030.470066 0.393465 180.096990 0.473577 210 -1306549.42312649 526702.5672418599 5894.399098 0.135446 177.346767 0.346109 *** Restarting incremental Fock matrix formation *** 211 -1839062.77827993 -532513.3551534426 4560.068276 0.393038 199.164743 0.512437 212 -1357283.19233397 481779.5859459569 4043.479364 0.119400 178.827742 0.395745 213 -1727170.24606064 -369887.0537266633 5108.480472 0.358302 185.582945 0.520741 214 -1325848.05579739 401322.1902632483 3226.985684 0.113575 236.467929 0.496972 215 -1866155.06707486 -540307.0112774691 4699.905114 0.362842 305.525647 0.747477 216 -1192780.01558876 673375.0514860968 3468.098273 0.131539 139.037569 0.348400 217 -1562122.73097826 -369342.7153894962 3874.845318 0.301702 98.860182 0.436663 218 -1533380.65163243 28742.0793458298 2911.057663 0.154351 161.527762 0.418635 219 -1910959.30289830 -377578.6512658726 4406.517948 0.218952 302.577016 0.694287 220 -1316778.40343586 594180.8994624414 4027.089868 0.148818 297.686306 0.697050 221 -2104915.41169002 -788137.0082541611 3369.858439 0.268701 362.496596 0.931188 222 -930690.24284278 1174225.1688472398 2950.672501 0.114671 172.657168 0.474325 223 -1740963.83808624 -810273.5952434631 3680.679924 0.585299 281.038000 0.839433 224 -426987.13549742 1313976.7025888253 1762.350893 0.296628 379.251551 0.904071 225 -1293217.71988063 -866230.5843832123 2950.118258 0.316318 309.705768 0.785978 226 -593880.04429339 699337.6755872442 2252.018156 0.260918 369.667884 0.914700 227 -1621902.04338830 -1028021.9990949117 2633.179164 1.344536 196.899712 0.579036 [file orca_scf/scf2.cpp, line 1476, Process 3]: [file orca_scf/scf2.cpp, line 1476, Process 1]: ************************************************************ * SERIOUS PROBLEM IN SOSCF * * ------------------------ * * HUGE, UNRELIABLE STEP WAS ABOUT TO BE TAKEN * * ABORTING THE RUN * ************************************************************ [file orca_scf/scf2.cpp, line 1476, Process 0]: [file orca_scf/scf2.cpp, line 1476, Process 2]: [file orca_scf/scf2.cpp, line 1476, Process 4]: [file orca_scf/scf2.cpp, line 1476, Process 5]: [file orca_scf/scf2.cpp, line 1476, Process 6]: [file orca_scf/scf2.cpp, line 1476, Process 7]: [file orca_scf/scf2.cpp, line 1476, Process 8]: [file orca_scf/scf2.cpp, line 1476, Process 9]: [file orca_scf/scf2.cpp, line 1476, Process 10]: [file orca_scf/scf2.cpp, line 1476, Process 11]: [file orca_scf/scf2.cpp, line 1476, Process 12]: [file orca_scf/scf2.cpp, line 1476, Process 13]: [file orca_scf/scf2.cpp, line 1476, Process 14]: [file orca_scf/scf2.cpp, line 1476, Process 15]: ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- ORCA finished by error termination in SCF Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_scf_mpi 018_Freq_OH+.gbw b 018_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 = 018_Freq_OH+.inp | 1> #Calculationg Frequencies for [MnIV(O)(tf4tmap,OH)]3++H+ Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MOInp "018_Opt_OH+.gbw" | 5> | 6> %MaxCore 12000 | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 4 4 | 14> Mn -0.005699447416 0.0035626299631 -0.04498282607726 newGTO "def2-TZVPP" end | 15> O -0.04476859297561 0.01483684816718 1.78768674432487 newGTO "def2-TZVP" end | 16> H 0.84068306594696 0.14466278920518 2.14823481469648 newGTO "def2-TZVP" end | 17> N 2.01606369229854 0.00348281561925 0.00831174293606 newGTO "def2-TZVP" end | 18> N -0.00494699721853 2.02539342878411 -0.09548853542369 newGTO "def2-TZVP" end | 19> N -2.02466722970114 -0.00732656956263 -0.00821424524998 newGTO "def2-TZVP" end | 20> N -0.00293573093315 -2.02190347037983 -0.08076549710733 newGTO "def2-TZVP" end | 21> O 0.0180628896312 0.038960656651 -1.87392942369046 newGTO "def2-TZVP" end | 22> H 0.22237110139148 -0.84559460321611 -2.22529994878206 | 23> C 2.831891108853 -1.08867640956138 -0.03197132567739 | 24> C 2.8297210899425 1.09789413750233 -0.02422424175853 | 25> C 2.42120139732484 -2.41974649808902 -0.09046252989165 | 26> C 1.09125337422617 -2.83661652084229 -0.0942153891253 | 27> C -1.0938800523129 -2.84041045030244 -0.06984132485287 | 28> C -2.42553139901305 -2.43096467484156 -0.04414627555113 | 29> C -2.83796323046005 -1.09919872332637 -0.01208155729089 | 30> C -2.83868929407327 1.08351269140596 -0.04372284962957 | 31> C -2.42772267954183 2.41355844458252 -0.10573136982802 | 32> C -1.09908159025249 2.83408210326778 -0.11683608526045 | 33> C 1.08478371611638 2.84231069224902 -0.1052071564871 | 34> C 2.41616468566004 2.42911475337681 -0.0800763816991 | 35> C 4.20280952998197 0.68374242747975 -0.04762895985096 | 36> C 4.20380804288915 -0.67301978800643 -0.05421575308267 | 37> C 0.67991847786283 -4.21119081154018 -0.10180580679633 | 38> C -0.67739777802572 -4.21241568549207 -0.0823251403597 | 39> C -4.21268354400686 -0.68615590948869 -0.02551437882547 | 40> C -4.21329289020048 0.67030896117253 -0.04505548738798 | 41> C -0.69041051195979 4.20964337111868 -0.14365611811027 | 42> C 0.66665056358696 4.21542605738431 -0.1330969492353 | 43> H 5.06293865088242 1.34868276492868 -0.08124677021211 | 44> H 5.06527879140702 -1.33586123403664 -0.08846273553398 | 45> H 1.34674291980999 -5.07165369781448 -0.11512691733113 | 46> H -1.34528404510906 -5.07152013651321 -0.07355041698426 | 47> H -5.07360906314382 -1.35116172796583 -0.03647332851004 | 48> H -5.07287094154972 1.33723923188978 -0.07140633752947 | 49> H -1.36174049816821 5.06531775784613 -0.15831518736754 | 50> H 1.32928730201762 5.0786996709763 -0.13860475019585 | 51> C 3.47835020256717 3.46214510330127 -0.15306830523555 | 52> C 4.18096776531596 3.88264813211905 0.97073494591369 | 53> C 5.21330768890859 4.808966752975 0.88221082690471 | 54> C 5.61396228974324 5.35499542090792 -0.34673753832629 | 55> C 4.90364939955471 4.93847781432046 -1.47905996120807 | 56> C 3.85565216515489 4.02432504507101 -1.36519560009632 | 57> C -3.48245686043892 3.44793422126957 -0.23226423728889 | 58> C -4.10253346913958 4.03135115161296 0.86606148923672 | 59> C -3.90597792882441 3.86191744491889 -1.48739355200363 | 60> C -4.90761658394615 4.81670575334672 -1.66409630184821 | 61> C -5.53008526569605 5.40752037200919 -0.55714621441825 | 62> C -5.10138959005151 4.98642912014345 0.7111404430348 | 63> C -3.48521197053517 -3.46729888376894 -0.09549703618737 | 64> C -3.84520972960067 -4.06798330040974 -1.29485389898531 | 65> C -4.89142666797047 -4.98564624375861 -1.39383715625208 | 66> C -5.61662933049605 -5.36557485159144 -0.25722947146379 | 67> C -5.23087188415981 -4.78302632826142 0.96057253439654 | 68> C -4.2009877253754 -3.85266848509035 1.03310744231153 | 69> C 3.47722072788299 -3.45476876219064 -0.22097910212155 | 70> C 3.87063049131355 -3.90348159959383 -1.47480818009976 | 71> C 4.88026609715994 -4.8506579367811 -1.65286496707146 | 72> C 5.54431889133304 -5.3994854917848 -0.5483422906549 | 73> C 5.14035223993433 -4.95158710472561 0.7192127393236 | 74> C 4.1345105026404 -4.00322873852976 0.87432244870186 | 75> F 3.81713620489578 -3.62635178726981 2.09504306707858 | 76> N 6.63051758884066 -6.40076905718158 -0.64036532693607 | 77> F 5.70393953078719 -5.41513041306858 1.8219873565784 | 78> F 3.28777928525741 -3.42142554719705 -2.55362335019964 | 79> F 5.154057549999 -5.17687534309177 -2.89890551085313 | 80> F -3.20198040407179 -3.765575831493 -2.40381877773487 | 81> F -5.13812826130816 -5.44384763821398 -2.60346841345129 | 82> N -6.73663454851373 -6.33253723962536 -0.26688286165464 | 83> F -5.83490196504541 -5.08986387803106 2.09581445549301 | 84> F -3.92198191786782 -3.33228662851242 2.20985667074863 | 85> F -3.35881237846247 3.33890726511373 -2.56602622958181 | 86> F -5.21387725632096 5.11032643269655 -2.91045510478738 | 87> N -6.59656437035171 6.42951987796666 -0.64708433418158 | 88> F -5.63523562036297 5.48416857825829 1.81360301921501 | 89> F -3.7553638429547 3.6831714934664 2.08715363540301 | 90> F 3.22831029904371 3.68606918857895 -2.47247325683362 | 91> N 6.73014674697822 6.32566500473099 -0.37225938400891 | 92> F 5.16732650903423 5.35909768796641 -2.69844074758746 | 93> F 3.88635610862814 3.39966974071582 2.15922421145862 | 94> F 5.80627003844724 5.14919548611663 2.01339693352492 | 95> C -7.09675444374748 -6.84852139549532 -1.62793970330244 | 96> C -7.9769310291229 -5.674857125962 0.27322329084311 | 97> C -6.3616790368563 -7.52633574899634 0.5648213232653 | 98> H -7.40244302555132 -6.01319354242616 -2.26736594060126 | 99> H -7.93818932578798 -7.53777551716104 -1.48331305258219 |100> H -6.24487870443641 -7.38701070276019 -2.05504039354467 |101> H -8.22078217426192 -4.82466790297743 -0.37686569705217 |102> H -7.80750957987751 -5.34045866554136 1.30107732030452 |103> H -8.78370407027892 -6.4196540149134 0.24786303747731 |104> C 7.10463479978577 6.80263656760351 -1.7438583227568 |105> C 7.96669452316447 5.69056169773604 0.2024326233786 |106> C 6.34195110138435 7.54266761485051 0.41921535253858 |107> H 8.22079253306505 4.82010749499076 -0.41633347935839 |108> H 7.78684092673171 5.39041114717852 1.23900625391309 |109> H 8.77007123581118 6.43823173227865 0.16081795370064 |110> H 5.47185919408612 8.0019982833143 -0.06802506302211 |111> H 7.1966352812959 8.23315379372524 0.40898193734367 |112> H 6.1024296746076 7.25569641051453 1.44833309684761 |113> H 7.4200679125275 5.94964503518603 -2.35482302776008 |114> H 7.94296239342841 7.49807079942142 -1.6087402216927 |115> H 6.25595118132363 7.32554794449209 -2.19644938857913 |116> C -6.97262360382186 6.80828430542711 -2.04817465697949 |117> C -6.13332936510063 7.69309333449388 0.0249332382003 |118> C -7.8467096020214 5.9024241264488 0.00257682021675 |119> H -8.15673978797514 5.00248364775434 -0.54418580510003 |120> H -8.6159113492212 6.68270027697658 -0.07447532594211 |121> H -7.65122947662994 5.66900025943079 1.05374926183883 |122> H -5.25115294131454 8.05880583059608 -0.51651026751563 |123> H -5.88840852405253 7.49146079401209 1.07239730143235 |124> H -6.95218558707793 8.42286261596973 -0.03790297899693 |125> H -6.10054207670043 7.22833810746751 -2.56058170309741 |126> H -7.75795812404712 7.57037340286602 -1.96141532134249 |127> H -7.35990252156042 5.92935428663748 -2.574374901149 |128> H -5.48594812982966 -8.00024032702569 0.10222047230175 |129> H -7.21702727723759 -8.21605509937412 0.56350901135588 |130> H -6.13447542742846 -7.2104985589868 1.58835240765878 |131> C 6.99382238331536 -6.79568015599599 -2.04073862973232 |132> C 6.20910521151433 -7.66063402263585 0.06405706594598 |133> C 7.88108316636874 -5.83679843152427 -0.02302347534698 |134> H 6.12718162203211 -7.25081836968159 -2.53157700951563 |135> H 7.80256370033973 -7.53258465614407 -1.95179557866195 |136> H 7.34863596421129 -5.91696404180402 -2.5899874548303 |137> H 5.33008607264017 -8.06248584912543 -0.45646803594125 |138> H 5.97409577197006 -7.44298366191975 1.11074398870469 |139> H 7.04611710448394 -8.36969417257502 0.005364756692 |140> H 8.16180614328884 -4.93825810973456 -0.58776418726562 |141> H 8.66482840894438 -6.6018602738698 -0.10564386475082 |142> H 7.70195140722099 -5.59353659341981 1.02876092416218 |143> * |144> |145> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn -0.005699 0.003563 -0.044983 O -0.044769 0.014837 1.787687 H 0.840683 0.144663 2.148235 N 2.016064 0.003483 0.008312 N -0.004947 2.025393 -0.095489 N -2.024667 -0.007327 -0.008214 N -0.002936 -2.021903 -0.080765 O 0.018063 0.038961 -1.873929 H 0.222371 -0.845595 -2.225300 C 2.831891 -1.088676 -0.031971 C 2.829721 1.097894 -0.024224 C 2.421201 -2.419746 -0.090463 C 1.091253 -2.836617 -0.094215 C -1.093880 -2.840410 -0.069841 C -2.425531 -2.430965 -0.044146 C -2.837963 -1.099199 -0.012082 C -2.838689 1.083513 -0.043723 C -2.427723 2.413558 -0.105731 C -1.099082 2.834082 -0.116836 C 1.084784 2.842311 -0.105207 C 2.416165 2.429115 -0.080076 C 4.202810 0.683742 -0.047629 C 4.203808 -0.673020 -0.054216 C 0.679918 -4.211191 -0.101806 C -0.677398 -4.212416 -0.082325 C -4.212684 -0.686156 -0.025514 C -4.213293 0.670309 -0.045055 C -0.690411 4.209643 -0.143656 C 0.666651 4.215426 -0.133097 H 5.062939 1.348683 -0.081247 H 5.065279 -1.335861 -0.088463 H 1.346743 -5.071654 -0.115127 H -1.345284 -5.071520 -0.073550 H -5.073609 -1.351162 -0.036473 H -5.072871 1.337239 -0.071406 H -1.361740 5.065318 -0.158315 H 1.329287 5.078700 -0.138605 C 3.478350 3.462145 -0.153068 C 4.180968 3.882648 0.970735 C 5.213308 4.808967 0.882211 C 5.613962 5.354995 -0.346738 C 4.903649 4.938478 -1.479060 C 3.855652 4.024325 -1.365196 C -3.482457 3.447934 -0.232264 C -4.102533 4.031351 0.866061 C -3.905978 3.861917 -1.487394 C -4.907617 4.816706 -1.664096 C -5.530085 5.407520 -0.557146 C -5.101390 4.986429 0.711140 C -3.485212 -3.467299 -0.095497 C -3.845210 -4.067983 -1.294854 C -4.891427 -4.985646 -1.393837 C -5.616629 -5.365575 -0.257229 C -5.230872 -4.783026 0.960573 C -4.200988 -3.852668 1.033107 C 3.477221 -3.454769 -0.220979 C 3.870630 -3.903482 -1.474808 C 4.880266 -4.850658 -1.652865 C 5.544319 -5.399485 -0.548342 C 5.140352 -4.951587 0.719213 C 4.134511 -4.003229 0.874322 F 3.817136 -3.626352 2.095043 N 6.630518 -6.400769 -0.640365 F 5.703940 -5.415130 1.821987 F 3.287779 -3.421426 -2.553623 F 5.154058 -5.176875 -2.898906 F -3.201980 -3.765576 -2.403819 F -5.138128 -5.443848 -2.603468 N -6.736635 -6.332537 -0.266883 F -5.834902 -5.089864 2.095814 F -3.921982 -3.332287 2.209857 F -3.358812 3.338907 -2.566026 F -5.213877 5.110326 -2.910455 N -6.596564 6.429520 -0.647084 F -5.635236 5.484169 1.813603 F -3.755364 3.683171 2.087154 F 3.228310 3.686069 -2.472473 N 6.730147 6.325665 -0.372259 F 5.167327 5.359098 -2.698441 F 3.886356 3.399670 2.159224 F 5.806270 5.149195 2.013397 C -7.096754 -6.848521 -1.627940 C -7.976931 -5.674857 0.273223 C -6.361679 -7.526336 0.564821 H -7.402443 -6.013194 -2.267366 H -7.938189 -7.537776 -1.483313 H -6.244879 -7.387011 -2.055040 H -8.220782 -4.824668 -0.376866 H -7.807510 -5.340459 1.301077 H -8.783704 -6.419654 0.247863 C 7.104635 6.802637 -1.743858 C 7.966695 5.690562 0.202433 C 6.341951 7.542668 0.419215 H 8.220793 4.820107 -0.416333 H 7.786841 5.390411 1.239006 H 8.770071 6.438232 0.160818 H 5.471859 8.001998 -0.068025 H 7.196635 8.233154 0.408982 H 6.102430 7.255696 1.448333 H 7.420068 5.949645 -2.354823 H 7.942962 7.498071 -1.608740 H 6.255951 7.325548 -2.196449 C -6.972624 6.808284 -2.048175 C -6.133329 7.693093 0.024933 C -7.846710 5.902424 0.002577 H -8.156740 5.002484 -0.544186 H -8.615911 6.682700 -0.074475 H -7.651229 5.669000 1.053749 H -5.251153 8.058806 -0.516510 H -5.888409 7.491461 1.072397 H -6.952186 8.422863 -0.037903 H -6.100542 7.228338 -2.560582 H -7.757958 7.570373 -1.961415 H -7.359903 5.929354 -2.574375 H -5.485948 -8.000240 0.102220 H -7.217027 -8.216055 0.563509 H -6.134475 -7.210499 1.588352 C 6.993822 -6.795680 -2.040739 C 6.209105 -7.660634 0.064057 C 7.881083 -5.836798 -0.023023 H 6.127182 -7.250818 -2.531577 H 7.802564 -7.532585 -1.951796 H 7.348636 -5.916964 -2.589987 H 5.330086 -8.062486 -0.456468 H 5.974096 -7.442984 1.110744 H 7.046117 -8.369694 0.005365 H 8.161806 -4.938258 -0.587764 H 8.664828 -6.601860 -0.105644 H 7.701951 -5.593537 1.028761 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 -0.010770 0.006732 -0.085005 1 O 8.0000 0 15.999 -0.084600 0.028038 3.378238 2 H 1.0000 0 1.008 1.588661 0.273373 4.059575 3 N 7.0000 0 14.007 3.809808 0.006582 0.015707 4 N 7.0000 0 14.007 -0.009348 3.827439 -0.180447 5 N 7.0000 0 14.007 -3.826067 -0.013845 -0.015523 6 N 7.0000 0 14.007 -0.005548 -3.820844 -0.152625 7 O 8.0000 0 15.999 0.034134 0.073625 -3.541213 8 H 1.0000 0 1.008 0.420220 -1.597942 -4.205207 9 C 6.0000 0 12.011 5.351499 -2.057300 -0.060417 10 C 6.0000 0 12.011 5.347398 2.074719 -0.045777 11 C 6.0000 0 12.011 4.575408 -4.572658 -0.170949 12 C 6.0000 0 12.011 2.062170 -5.360428 -0.178041 13 C 6.0000 0 12.011 -2.067134 -5.367598 -0.131981 14 C 6.0000 0 12.011 -4.583590 -4.593857 -0.083424 15 C 6.0000 0 12.011 -5.362973 -2.077185 -0.022831 16 C 6.0000 0 12.011 -5.364345 2.047542 -0.082624 17 C 6.0000 0 12.011 -4.587731 4.560964 -0.199803 18 C 6.0000 0 12.011 -2.076963 5.355639 -0.220788 19 C 6.0000 0 12.011 2.049944 5.371189 -0.198813 20 C 6.0000 0 12.011 4.565890 4.590362 -0.151322 21 C 6.0000 0 12.011 7.942159 1.292086 -0.090006 22 C 6.0000 0 12.011 7.944046 -1.271823 -0.102453 23 C 6.0000 0 12.011 1.284860 -7.957997 -0.192385 24 C 6.0000 0 12.011 -1.280096 -7.960312 -0.155572 25 C 6.0000 0 12.011 -7.960818 -1.296647 -0.048215 26 C 6.0000 0 12.011 -7.961970 1.266700 -0.085143 27 C 6.0000 0 12.011 -1.304687 7.955073 -0.271471 28 C 6.0000 0 12.011 1.259787 7.966001 -0.251517 29 H 1.0000 0 1.008 9.567567 2.548641 -0.153534 30 H 1.0000 0 1.008 9.571990 -2.524412 -0.167170 31 H 1.0000 0 1.008 2.544975 -9.584037 -0.217558 32 H 1.0000 0 1.008 -2.542218 -9.583784 -0.138990 33 H 1.0000 0 1.008 -9.587732 -2.553326 -0.068925 34 H 1.0000 0 1.008 -9.586337 2.527016 -0.134938 35 H 1.0000 0 1.008 -2.573317 9.572063 -0.299172 36 H 1.0000 0 1.008 2.511989 9.597351 -0.261925 37 C 6.0000 0 12.011 6.573129 6.542506 -0.289257 38 C 6.0000 0 12.011 7.900884 7.337142 1.834423 39 C 6.0000 0 12.011 9.851724 9.087630 1.667137 40 C 6.0000 0 12.011 10.608851 10.119475 -0.655239 41 C 6.0000 0 12.011 9.266554 9.332371 -2.795018 42 C 6.0000 0 12.011 7.286127 7.604872 -2.579846 43 C 6.0000 0 12.011 -6.580890 6.515651 -0.438916 44 C 6.0000 0 12.011 -7.752665 7.618150 1.636619 45 C 6.0000 0 12.011 -7.381229 7.297966 -2.810766 46 C 6.0000 0 12.011 -9.274051 9.102255 -3.144686 47 C 6.0000 0 12.011 -10.450347 10.218733 -1.052854 48 C 6.0000 0 12.011 -9.640229 9.422985 1.343861 49 C 6.0000 0 12.011 -6.586096 -6.552245 -0.180463 50 C 6.0000 0 12.011 -7.266393 -7.687374 -2.446919 51 C 6.0000 0 12.011 -9.243457 -9.421506 -2.633971 52 C 6.0000 0 12.011 -10.613891 -10.139467 -0.486093 53 C 6.0000 0 12.011 -9.884915 -9.038610 1.815219 54 C 6.0000 0 12.011 -7.938716 -7.280488 1.952290 55 C 6.0000 0 12.011 6.570995 -6.528567 -0.417590 56 C 6.0000 0 12.011 7.314432 -7.376511 -2.786984 57 C 6.0000 0 12.011 9.222366 -9.166415 -3.123462 58 C 6.0000 0 12.011 10.477244 -10.203549 -1.036217 59 C 6.0000 0 12.011 9.713858 -9.357144 1.359115 60 C 6.0000 0 12.011 7.813093 -7.565006 1.652230 61 F 9.0000 0 18.998 7.213342 -6.852812 3.959058 62 N 7.0000 0 14.007 12.529862 -12.095701 -1.210115 63 F 9.0000 0 18.998 10.778884 -10.233113 3.443057 64 F 9.0000 0 18.998 6.213002 -6.465557 -4.825649 65 F 9.0000 0 18.998 9.739757 -9.782877 -5.478138 66 F 9.0000 0 18.998 -6.050866 -7.115907 -4.542559 67 F 9.0000 0 18.998 -9.709655 -10.287381 -4.919842 68 N 7.0000 0 14.007 -12.730394 -11.966761 -0.504336 69 F 9.0000 0 18.998 -11.026367 -9.618449 3.960515 70 F 9.0000 0 18.998 -7.411472 -6.297109 4.176024 71 F 9.0000 0 18.998 -6.347236 6.309620 -4.849087 72 F 9.0000 0 18.998 -9.852800 9.657117 -5.499963 73 N 7.0000 0 14.007 -12.465700 12.150032 -1.222812 74 F 9.0000 0 18.998 -10.649052 10.363577 3.427213 75 F 9.0000 0 18.998 -7.096609 6.960185 3.944149 76 F 9.0000 0 18.998 6.100622 6.965661 -4.672297 77 N 7.0000 0 14.007 12.718134 11.953774 -0.703468 78 F 9.0000 0 18.998 9.764832 10.127227 -5.099314 79 F 9.0000 0 18.998 7.344149 6.424445 4.080342 80 F 9.0000 0 18.998 10.972260 9.730569 3.804769 81 C 6.0000 0 12.011 -13.410922 -12.941830 -3.076360 82 C 6.0000 0 12.011 -15.074215 -10.723926 0.516317 83 C 6.0000 0 12.011 -12.021831 -14.222713 1.067358 84 H 1.0000 0 1.008 -13.988590 -11.363289 -4.284701 85 H 1.0000 0 1.008 -15.001004 -14.244331 -2.803055 86 H 1.0000 0 1.008 -11.801110 -13.959427 -3.883464 87 H 1.0000 0 1.008 -15.535027 -9.117301 -0.712173 88 H 1.0000 0 1.008 -14.754055 -10.092004 2.458680 89 H 1.0000 0 1.008 -16.598795 -12.131388 0.468393 90 C 6.0000 0 12.011 13.425814 12.855120 -3.295415 91 C 6.0000 0 12.011 15.054871 10.753603 0.382542 92 C 6.0000 0 12.011 11.984551 14.253576 0.792202 93 H 1.0000 0 1.008 15.535046 9.108683 -0.786756 94 H 1.0000 0 1.008 14.714997 10.186401 2.341382 95 H 1.0000 0 1.008 16.573033 12.166495 0.303902 96 H 1.0000 0 1.008 10.340315 15.121585 -0.128549 97 H 1.0000 0 1.008 13.599670 15.558406 0.772864 98 H 1.0000 0 1.008 11.531921 13.711279 2.736953 99 H 1.0000 0 1.008 14.021896 11.243200 -4.449971 100 H 1.0000 0 1.008 15.010024 14.169300 -3.040078 101 H 1.0000 0 1.008 11.822034 13.843279 -4.150688 102 C 6.0000 0 12.011 -13.176349 12.865793 -3.870489 103 C 6.0000 0 12.011 -11.590313 14.537840 0.047117 104 C 6.0000 0 12.011 -14.828132 11.153965 0.004869 105 H 1.0000 0 1.008 -15.414004 9.453324 -1.028362 106 H 1.0000 0 1.008 -16.281713 12.628473 -0.140738 107 H 1.0000 0 1.008 -14.458728 10.712858 1.991298 108 H 1.0000 0 1.008 -9.923241 15.228936 -0.976063 109 H 1.0000 0 1.008 -11.127479 14.156809 2.026537 110 H 1.0000 0 1.008 -13.137727 15.916904 -0.071626 111 H 1.0000 0 1.008 -11.528354 13.659579 -4.838798 112 H 1.0000 0 1.008 -14.660416 14.305932 -3.706538 113 H 1.0000 0 1.008 -13.908200 11.204856 -4.864864 114 H 1.0000 0 1.008 -10.366940 -15.118263 0.193169 115 H 1.0000 0 1.008 -13.638205 -15.526094 1.064878 116 H 1.0000 0 1.008 -11.592479 -13.625868 3.001551 117 C 6.0000 0 12.011 13.216409 -12.841974 -3.856437 118 C 6.0000 0 12.011 11.733508 -14.476500 0.121050 119 C 6.0000 0 12.011 14.893089 -11.029951 -0.043508 120 H 1.0000 0 1.008 11.578695 -13.702061 -4.783987 121 H 1.0000 0 1.008 14.744709 -14.234522 -3.688359 122 H 1.0000 0 1.008 13.886909 -11.181442 -4.894367 123 H 1.0000 0 1.008 10.072403 -15.235890 -0.862600 124 H 1.0000 0 1.008 11.289405 -14.065201 2.099002 125 H 1.0000 0 1.008 13.315232 -15.816430 0.010138 126 H 1.0000 0 1.008 15.423578 -9.331955 -1.110713 127 H 1.0000 0 1.008 16.374153 -12.475708 -0.199638 128 H 1.0000 0 1.008 14.554579 -10.570252 1.944076 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.833120634440 0.00000000 0.00000000 H 2 1 0 0.964818286676 110.78555326 0.00000000 N 1 2 3 2.022465453491 89.71128270 8.14422787 N 1 2 3 2.022461661421 91.07870318 278.13100581 N 1 2 3 2.019331921480 87.73739084 187.81705298 N 1 2 3 2.025784036198 91.36592715 98.08359585 O 1 2 3 1.829443447029 178.46307206 260.06508804 H 8 1 2 0.973468591714 110.24243555 185.44698670 C 4 1 2 1.363821422462 126.67232471 93.58941952 C 4 1 2 1.364123562038 126.55553692 267.52950815 C 10 4 1 1.394214775671 126.12653718 358.59616569 C 7 1 2 1.364253661178 126.75256849 268.82971249 C 7 1 2 1.363903415229 126.78357484 87.44892659 C 14 7 1 1.393413573843 126.03089614 0.63423482 C 6 1 2 1.361488208218 126.97907087 268.65125623 C 6 1 2 1.361551716073 126.36737758 92.26601691 C 17 6 1 1.393470602625 126.12468115 359.66959361 C 5 1 2 1.360721719455 126.45675403 271.16105251 C 5 1 2 1.361969637888 126.87667038 90.65912482 C 20 5 1 1.394251672334 125.88422519 359.91148972 C 11 4 1 1.434378361491 109.86022189 183.39542558 C 22 11 4 1.356778571560 106.82878871 1.12334499 C 13 7 1 1.434820020788 110.01299953 179.27549700 C 24 13 7 1.357456597899 106.70471670 359.54129162 C 16 6 1 1.435493206963 109.95851097 181.93996048 C 26 16 6 1.356605753918 106.75446458 0.67898250 C 19 5 1 1.435235230200 109.93388787 179.69798722 C 28 19 5 1.357114475006 106.77827491 359.77938457 H 22 11 4 1.087703045027 125.51958787 179.60676436 H 23 22 11 1.087503328241 127.60657115 178.82887149 H 24 13 7 1.088682078028 125.56709626 179.84563311 H 25 24 13 1.088213912470 127.91632506 180.50842156 H 26 16 6 1.087908813590 125.59593960 179.65242279 H 27 26 16 1.088285247379 127.84058665 179.19570969 H 28 19 5 1.087693658525 125.34413622 180.38060200 H 29 28 19 1.088282644773 127.74872112 180.54090618 C 21 20 5 1.483481579627 118.45479461 177.48256341 C 38 21 20 1.390477610040 122.18308342 101.91966280 C 39 38 21 1.389830358293 121.69608252 177.17844442 C 40 39 38 1.403205437482 121.81802596 359.09607887 C 41 40 39 1.400066208408 116.59629249 1.17637040 C 38 21 20 1.388400387801 121.29847201 279.48191608 C 18 17 6 1.482702939330 117.37915393 175.79514122 C 44 18 17 1.389672521430 122.87743379 88.79430274 C 44 18 17 1.387840697445 120.15617690 269.70623087 C 46 44 18 1.395035688127 122.53535075 179.04515669 C 47 46 44 1.400666865977 120.50920646 0.27683753 C 45 44 18 1.390643019186 121.38440836 180.87063808 C 15 14 7 1.483087457594 118.48134072 177.36924108 C 50 15 14 1.388840177727 121.15328283 280.88108607 C 51 50 15 1.395160508668 122.69221678 184.01346169 C 52 51 50 1.400764676134 120.60154099 358.63138924 C 53 52 51 1.403999043773 116.68111119 359.76408650 C 54 53 52 1.389779986088 121.77840376 1.41135414 C 12 10 4 1.484413180124 117.37504839 175.90429542 C 56 12 10 1.388597065097 120.41477951 267.74377654 C 57 56 12 1.395783396415 122.64311179 178.42303900 C 58 57 56 1.400766983227 120.54414429 0.27826837 C 59 58 57 1.403744198419 116.78042284 0.12342959 C 56 12 10 1.390152394841 122.83225504 86.54481604 F 61 56 12 1.316404766548 120.24421458 1.09578341 N 59 58 57 1.480156960598 124.32657180 180.40095963 F 60 59 58 1.322352029371 121.23436786 179.72225928 F 57 56 12 1.317549140371 119.72098051 358.96282397 F 58 57 56 1.316813043896 116.05415476 180.39647620 F 51 50 15 1.317192979323 120.07766986 3.10236577 F 52 51 50 1.316821161901 115.75548076 178.25736871 N 53 52 51 1.479703056766 124.32028013 180.17742363 F 54 53 52 1.322034734785 121.53312780 181.13785597 F 55 54 53 1.316579000252 117.92279972 178.51208317 F 46 44 18 1.317717056436 119.68140268 359.46800625 F 47 46 44 1.316593699077 116.07599856 180.30500239 N 48 47 46 1.479847808469 124.30144071 179.80969722 F 49 45 44 1.322179974180 117.10767462 179.88383267 F 45 44 18 1.316366914322 120.29308287 0.61692655 F 43 38 21 1.316829013402 120.04200487 2.97096623 N 41 40 39 1.479431832880 119.06767629 180.65696046 F 42 41 40 1.316562265281 123.53251397 180.28078476 F 39 38 21 1.316271586389 120.37708388 357.64207780 F 40 39 38 1.321719314619 116.76209634 179.35896123 C 69 53 52 1.499467143437 114.36683177 357.25639975 C 69 53 52 1.504191858669 109.63659197 238.17571568 C 69 53 52 1.502490721406 109.06982291 116.74340591 H 82 69 53 1.095483475049 109.53845280 299.38703802 H 82 69 53 1.097269690207 106.30109021 180.58408788 H 82 69 53 1.094567498545 109.66734368 61.90904801 H 83 69 53 1.097679729269 108.00944228 60.72258078 H 83 69 53 1.094079459489 110.07709240 299.71096332 H 83 69 53 1.098293352515 107.51175511 179.84710056 C 78 41 40 1.499675572335 114.38422817 177.81165847 C 78 41 40 1.504219903040 109.67003201 58.68906380 C 78 41 40 1.502738656882 109.10924414 297.31257220 H 92 78 41 1.097783133232 108.04198719 60.55532439 H 92 78 41 1.094039560834 110.04021418 299.50836585 H 92 78 41 1.098251521150 107.42295155 179.70300156 H 93 78 41 1.097928874150 108.04699399 297.66815843 H 93 78 41 1.098799769473 107.64235890 178.37825464 H 93 78 41 1.094900140495 109.83387404 58.50888531 H 91 78 41 1.095614199319 109.52978656 299.44634292 H 91 78 41 1.097578619636 106.23971424 180.67444641 H 91 78 41 1.094777998129 109.65991386 61.95560878 C 74 48 47 1.499312219394 114.33170120 359.64667293 C 74 48 47 1.504264660131 109.33132662 240.48955724 C 74 48 47 1.504244876032 109.31064031 118.87682488 H 105 74 48 1.097707133000 107.87132793 298.88338039 H 105 74 48 1.098380276683 107.62511843 179.67858877 H 105 74 48 1.094377760713 109.94542878 59.72767105 H 104 74 48 1.097789571080 107.87600186 62.06656866 H 104 74 48 1.094450941579 109.98184893 301.23014424 H 104 74 48 1.098652404834 107.63096754 181.26116963 H 103 74 48 1.095231650139 109.53455258 299.15112322 H 103 74 48 1.097751011575 106.31761095 180.45426905 H 103 74 48 1.095166487352 109.56948754 61.61008780 H 84 69 53 1.097947957743 107.98494428 297.83852720 H 84 69 53 1.098788021764 107.68699650 178.55331366 H 84 69 53 1.094984242558 109.87876714 58.62542417 C 63 59 58 1.499663474530 114.45450120 0.45410320 C 63 59 58 1.503681824901 109.39004760 241.00614861 C 63 59 58 1.504356371352 109.32474494 119.53591154 H 118 63 59 1.095052198638 109.65035751 298.64419758 H 118 63 59 1.097725660871 106.23615294 179.93142724 H 118 63 59 1.095312265247 109.60116411 61.23374015 H 119 63 59 1.097773163570 107.99796396 62.58388474 H 119 63 59 1.094602498841 109.97010738 301.62689212 H 119 63 59 1.098544488116 107.59183260 181.75391316 H 120 63 59 1.097776011466 107.95804521 299.06430699 H 120 63 59 1.098363490206 107.52843982 179.91644990 H 120 63 59 1.094310254025 109.97934673 60.00782413 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.464095969531 0.00000000 0.00000000 H 2 1 0 1.823242330816 110.78555326 0.00000000 N 1 2 3 3.821905822415 89.71128270 8.14422787 N 1 2 3 3.821898656442 91.07870318 278.13100581 N 1 2 3 3.815984305082 87.73739084 187.81705298 N 1 2 3 3.828177034883 91.36592715 98.08359585 O 1 2 3 3.457147092381 178.46307206 260.06508804 H 8 1 2 1.839589038314 110.24243555 185.44698670 C 4 1 2 2.577248984028 126.67232471 93.58941952 C 4 1 2 2.577819945081 126.55553692 267.52950815 C 10 4 1 2.634684097884 126.12653718 358.59616569 C 7 1 2 2.578065796826 126.75256849 268.82971249 C 7 1 2 2.577403927902 126.78357484 87.44892659 C 14 7 1 2.633170045852 126.03089614 0.63423482 C 6 1 2 2.572839848096 126.97907087 268.65125623 C 6 1 2 2.572959860548 126.36737758 92.26601691 C 17 6 1 2.633277814631 126.12468115 359.66959361 C 5 1 2 2.571391394248 126.45675403 271.16105251 C 5 1 2 2.573749618324 126.87667038 90.65912482 C 20 5 1 2.634753822472 125.88422519 359.91148972 C 11 4 1 2.710582275641 109.86022189 183.39542558 C 22 11 4 2.563939924621 106.82878871 1.12334499 C 13 7 1 2.711416890757 110.01299953 179.27549700 C 24 13 7 2.565221208714 106.70471670 359.54129162 C 16 6 1 2.712689028264 109.95851097 181.93996048 C 26 16 6 2.563613346608 106.75446458 0.67898250 C 19 5 1 2.712201522833 109.93388787 179.69798722 C 28 19 5 2.564574690142 106.77827491 359.77938457 H 22 11 4 2.055460870133 125.51958787 179.60676436 H 23 22 11 2.055083460103 127.60657115 178.82887149 H 24 13 7 2.057310974381 125.56709626 179.84563311 H 25 24 13 2.056426269691 127.91632506 180.50842156 H 26 16 6 2.055849716365 125.59593960 179.65242279 H 27 26 16 2.056561073134 127.84058665 179.19570969 H 28 19 5 2.055443132215 125.34413622 180.38060200 H 29 28 19 2.056556154920 127.74872112 180.54090618 C 21 20 5 2.803373910213 118.45479461 177.48256341 C 38 21 20 2.627621878324 122.18308342 101.91966280 C 39 38 21 2.626398749784 121.69608252 177.17844442 C 40 39 38 2.651673986470 121.81802596 359.09607887 C 41 40 39 2.645741703249 116.59629249 1.17637040 C 38 21 20 2.623696497175 121.29847201 279.48191608 C 18 17 6 2.801902493294 117.37915393 175.79514122 C 44 18 17 2.626100481338 122.87743379 88.79430274 C 44 18 17 2.622638835682 120.15617690 269.70623087 C 46 44 18 2.636235397606 122.53535075 179.04515669 C 47 46 44 2.646876781554 120.50920646 0.27683753 C 45 44 18 2.627934456312 121.38440836 180.87063808 C 15 14 7 2.802629127506 118.48134072 177.36924108 C 50 15 14 2.624527579690 121.15328283 280.88108607 C 51 50 15 2.636471274245 122.69221678 184.01346169 C 52 51 50 2.647061615963 120.60154099 358.63138924 C 53 52 51 2.653173685018 116.68111119 359.76408650 C 54 53 52 2.626303560112 121.77840376 1.41135414 C 12 10 4 2.805134380017 117.37504839 175.90429542 C 56 12 10 2.624068163401 120.41477951 267.74377654 C 57 56 12 2.637648361498 122.64311179 178.42303900 C 58 57 56 2.647065975738 120.54414429 0.27826837 C 59 58 57 2.652692097094 116.78042284 0.12342959 C 56 12 10 2.627007310665 122.83225504 86.54481604 F 61 56 12 2.487644490164 120.24421458 1.09578341 N 59 58 57 2.797091290748 124.32657180 180.40095963 F 60 59 58 2.498883188146 121.23436786 179.72225928 F 57 56 12 2.489807043284 119.72098051 358.96282397 F 58 57 56 2.488416022539 116.05415476 180.39647620 F 51 50 15 2.489133996444 120.07766986 3.10236577 F 52 51 50 2.488431363344 115.75548076 178.25736871 N 53 52 51 2.796233536813 124.32028013 180.17742363 F 54 53 52 2.498283588275 121.53312780 181.13785597 F 55 54 53 2.487973744149 117.92279972 178.51208317 F 46 44 18 2.490124358661 119.68140268 359.46800625 F 47 46 44 2.488001520902 116.07599856 180.30500239 N 48 47 46 2.796507077890 124.30144071 179.80969722 F 49 45 44 2.498558050955 117.10767462 179.88383267 F 45 44 18 2.487572959823 120.29308287 0.61692655 F 43 38 21 2.488446200531 120.04200487 2.97096623 N 41 40 39 2.795720997949 119.06767629 180.65696046 F 42 41 40 2.487942119635 123.53251397 180.28078476 F 39 38 21 2.487392816137 120.37708388 357.64207780 F 40 39 38 2.497687530543 116.76209634 179.35896123 C 69 53 52 2.833582247910 114.36683177 357.25639975 C 69 53 52 2.842510665758 109.63659197 238.17571568 C 69 53 52 2.839295982216 109.06982291 116.74340591 H 82 69 53 2.070163752078 109.53845280 299.38703802 H 82 69 53 2.073539209543 106.30109021 180.58408788 H 82 69 53 2.068432807341 109.66734368 61.90904801 H 83 69 53 2.074314071075 108.00944228 60.72258078 H 83 69 53 2.067510547183 110.07709240 299.71096332 H 83 69 53 2.075473650960 107.51175511 179.84710056 C 78 41 40 2.833976121445 114.38422817 177.81165847 C 78 41 40 2.842563661939 109.67003201 58.68906380 C 78 41 40 2.839764512364 109.10924414 297.31257220 H 92 78 41 2.074509476246 108.04198719 60.55532439 H 92 78 41 2.067435149651 110.04021418 299.50836585 H 92 78 41 2.075394601136 107.42295155 179.70300156 H 93 78 41 2.074784886669 108.04699399 297.66815843 H 93 78 41 2.076430640320 107.64235890 178.37825464 H 93 78 41 2.069061409527 109.83387404 58.50888531 H 91 78 41 2.070410785148 109.52978656 299.44634292 H 91 78 41 2.074123001559 106.23971424 180.67444641 H 91 78 41 2.068830593907 109.65991386 61.95560878 C 74 48 47 2.833289483897 114.33170120 359.64667293 C 74 48 47 2.842648240584 109.33132662 240.48955724 C 74 48 47 2.842610854055 109.31064031 118.87682488 H 105 74 48 2.074365856621 107.87132793 298.88338039 H 105 74 48 2.075637913831 107.62511843 179.67858877 H 105 74 48 2.068074254801 109.94542878 59.72767105 H 104 74 48 2.074521642015 107.87600186 62.06656866 H 104 74 48 2.068212546597 109.98184893 301.23014424 H 104 74 48 2.076152161511 107.63096754 181.26116963 H 103 74 48 2.069687871965 109.53455258 299.15112322 H 103 74 48 2.074448775111 106.31761095 180.45426905 H 103 74 48 2.069564732143 109.56948754 61.61008780 H 84 69 53 2.074820949432 107.98494428 297.83852720 H 84 69 53 2.076408440367 107.68699650 178.55331366 H 84 69 53 2.069220339393 109.87876714 58.62542417 C 63 59 58 2.833953259907 114.45450120 0.45410320 C 63 59 58 2.841546841617 109.39004760 241.00614861 C 63 59 58 2.842821549674 109.32474494 119.53591154 H 118 63 59 2.069348757775 109.65035751 298.64419758 H 118 63 59 2.074400869224 106.23615294 179.93142724 H 118 63 59 2.069840212442 109.60116411 61.23374015 H 119 63 59 2.074490636316 107.99796396 62.58388474 H 119 63 59 2.068498948315 109.97010738 301.62689212 H 119 63 59 2.075948228468 107.59183260 181.75391316 H 120 63 59 2.074496018060 107.95804521 299.06430699 H 120 63 59 2.075606191988 107.52843982 179.91644990 H 120 63 59 2.067946685649 109.97934673 60.00782413 --------------------- 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 H : 4s contracted to 2s pattern {31} Group 6 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 8H basis set group => 5 Atom 9C basis set group => 6 Atom 10C basis set group => 6 Atom 11C basis set group => 6 Atom 12C basis set group => 6 Atom 13C basis set group => 6 Atom 14C basis set group => 6 Atom 15C basis set group => 6 Atom 16C basis set group => 6 Atom 17C basis set group => 6 Atom 18C basis set group => 6 Atom 19C basis set group => 6 Atom 20C basis set group => 6 Atom 21C basis set group => 6 Atom 22C basis set group => 6 Atom 23C basis set group => 6 Atom 24C basis set group => 6 Atom 25C basis set group => 6 Atom 26C basis set group => 6 Atom 27C basis set group => 6 Atom 28C basis set group => 6 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 6 Atom 38C basis set group => 6 Atom 39C basis set group => 6 Atom 40C basis set group => 6 Atom 41C basis set group => 6 Atom 42C basis set group => 6 Atom 43C basis set group => 6 Atom 44C basis set group => 6 Atom 45C basis set group => 6 Atom 46C basis set group => 6 Atom 47C basis set group => 6 Atom 48C basis set group => 6 Atom 49C basis set group => 6 Atom 50C basis set group => 6 Atom 51C basis set group => 6 Atom 52C basis set group => 6 Atom 53C basis set group => 6 Atom 54C basis set group => 6 Atom 55C basis set group => 6 Atom 56C basis set group => 6 Atom 57C basis set group => 6 Atom 58C basis set group => 6 Atom 59C basis set group => 6 Atom 60C basis set group => 6 Atom 61F basis set group => 7 Atom 62N basis set group => 8 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 67F basis set group => 7 Atom 68N basis set group => 8 Atom 69F basis set group => 7 Atom 70F basis set group => 7 Atom 71F basis set group => 7 Atom 72F basis set group => 7 Atom 73N basis set group => 8 Atom 74F basis set group => 7 Atom 75F basis set group => 7 Atom 76F basis set group => 7 Atom 77N basis set group => 8 Atom 78F basis set group => 7 Atom 79F basis set group => 7 Atom 80F basis set group => 7 Atom 81C basis set group => 6 Atom 82C basis set group => 6 Atom 83C basis set group => 6 Atom 84H basis set group => 5 Atom 85H basis set group => 5 Atom 86H basis set group => 5 Atom 87H basis set group => 5 Atom 88H basis set group => 5 Atom 89H basis set group => 5 Atom 90C basis set group => 6 Atom 91C basis set group => 6 Atom 92C basis set group => 6 Atom 93H basis set group => 5 Atom 94H basis set group => 5 Atom 95H basis set group => 5 Atom 96H basis set group => 5 Atom 97H basis set group => 5 Atom 98H basis set group => 5 Atom 99H basis set group => 5 Atom 100H basis set group => 5 Atom 101H basis set group => 5 Atom 102C basis set group => 6 Atom 103C basis set group => 6 Atom 104C basis set group => 6 Atom 105H basis set group => 5 Atom 106H basis set group => 5 Atom 107H basis set group => 5 Atom 108H basis set group => 5 Atom 109H basis set group => 5 Atom 110H basis set group => 5 Atom 111H basis set group => 5 Atom 112H basis set group => 5 Atom 113H basis set group => 5 Atom 114H basis set group => 5 Atom 115H basis set group => 5 Atom 116H basis set group => 5 Atom 117C basis set group => 6 Atom 118C basis set group => 6 Atom 119C basis set group => 6 Atom 120H basis set group => 5 Atom 121H basis set group => 5 Atom 122H basis set group => 5 Atom 123H basis set group => 5 Atom 124H basis set group => 5 Atom 125H basis set group => 5 Atom 126H basis set group => 5 Atom 127H basis set group => 5 Atom 128H basis set group => 5 ------------------------------- 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 8H basis set group => 3 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 28C basis set group => 5 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 36H basis set group => 3 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 60C basis set group => 5 Atom 61F basis set group => 6 Atom 62N basis set group => 4 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 67F basis set group => 6 Atom 68N basis set group => 4 Atom 69F basis set group => 6 Atom 70F basis set group => 6 Atom 71F basis set group => 6 Atom 72F basis set group => 6 Atom 73N basis set group => 4 Atom 74F basis set group => 6 Atom 75F basis set group => 6 Atom 76F basis set group => 6 Atom 77N basis set group => 4 Atom 78F basis set group => 6 Atom 79F basis set group => 6 Atom 80F basis set group => 6 Atom 81C basis set group => 5 Atom 82C basis set group => 5 Atom 83C basis set group => 5 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 89H basis set group => 3 Atom 90C basis set group => 5 Atom 91C basis set group => 5 Atom 92C basis set group => 5 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 101H basis set group => 3 Atom 102C basis set group => 5 Atom 103C basis set group => 5 Atom 104C basis set group => 5 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 116H basis set group => 3 Atom 117C basis set group => 5 Atom 118C basis set group => 5 Atom 119C basis set group => 5 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 Atom 128H 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 ... 1257 # of primitive gaussian functions ... 2399 # of contracted shells ... 634 # of contracted basis functions ... 1410 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 2371 # of primitive gaussian functions ... 6583 # of contracted shells ... 1483 # of contracted aux-basis functions ... 4613 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) 70982 of 201295 pairs Determination of significant pairs ... done ( 0.001 sec) Creation of shell pair data ... done ( 0.013 sec) Storage of shell pair data ... done ( 0.008 sec) Shell pair data done in ( 0.040 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 5.694 sec ( 0.095 min) One electron matrix time ... 1.481 sec ( 0.025 min) = 26.0% Schwartz matrix evaluation time ... 1.480 sec ( 0.025 min) = 26.0% Two index repulsion integral time ... 0.720 sec ( 0.012 min) = 12.6% Cholesky decomposition of V ... 1.940 sec ( 0.032 min) = 34.1% 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 .... 4613 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 018_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 4 Multiplicity Mult .... 4 Number of Electrons NEL .... 619 Basis Dimension Dim .... 1410 Nuclear Repulsion ENuc .... 16279.4695842442 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 ... 1.031e-04 Time for diagonalization ... 0.642 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.378 sec Total time needed ... 1.030 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 018_Opt_OH+.gbw 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) ... 177060 ( 0.0 sec) # of grid points (after weights+screening) ... 151980 ( 0.8 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 ... 151980 Total number of batches ... 2436 Average number of points per batch ... 62 Average number of grid points per atom ... 1178 Average number of shells per batch ... 197.86 (31.21%) Average number of basis functions per batch ... 470.90 (33.40%) Average number of large shells per batch ... 119.39 (60.34%) Average number of large basis fcns per batch ... 293.60 (62.35%) Maximum spatial batch extension ... 15.94, 20.91, 14.41 au Average spatial batch extension ... 0.14, 0.14, 0.15 au Time for grid setup = 1.346 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) ... 63234 ( 0.0 sec) # of grid points (after weights+screening) ... 55313 ( 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 ... 55313 Total number of batches ... 920 Average number of points per batch ... 60 Average number of grid points per atom ... 429 Average number of shells per batch ... 212.69 (33.55%) Average number of basis functions per batch ... 508.56 (36.07%) Average number of large shells per batch ... 129.19 (60.74%) Average number of large basis fcns per batch ... 321.63 (63.24%) Maximum spatial batch extension ... 13.42, 18.22, 14.53 au Average spatial batch extension ... 0.18, 0.18, 0.20 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) ... 79250 ( 0.0 sec) # of grid points (after weights+screening) ... 68987 ( 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 ... 68987 Total number of batches ... 1141 Average number of points per batch ... 60 Average number of grid points per atom ... 535 Average number of shells per batch ... 212.05 (33.45%) Average number of basis functions per batch ... 505.92 (35.88%) Average number of large shells per batch ... 127.11 (59.94%) Average number of large basis fcns per batch ... 314.23 (62.11%) Maximum spatial batch extension ... 15.37, 15.36, 15.49 au Average spatial batch extension ... 0.17, 0.17, 0.20 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) 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) ... 153264 ( 0.0 sec) # of grid points (after weights+screening) ... 132095 ( 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 ... 132095 Total number of batches ... 2117 Average number of points per batch ... 62 Average number of grid points per atom ... 1024 Average number of shells per batch ... 199.95 (31.54%) Average number of basis functions per batch ... 476.62 (33.80%) Average number of large shells per batch ... 120.96 (60.50%) Average number of large basis fcns per batch ... 297.43 (62.40%) Maximum spatial batch extension ... 15.29, 19.84, 16.63 au Average spatial batch extension ... 0.14, 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 = 4.270 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 ... 4954 GEPOL Volume ... 8074.1782 GEPOL Surface-area ... 3393.7966 Calculating surface distance matrix ... done! ( 0.5s) Performing Cholesky decomposition & store ... done! ( 1.7s) 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 -491214.3066211407 0.00000000000095.52995941 0.29290351 1705.5720147 3281.222505949 1 -1040788.3179362295-549574.011315088836119.39370803 0.33657623 3200.7638255 4413.204091136 2 -1517185.0945862182-476396.776649988722126.36780551 0.36637945 4495.4418546 4799.303557695 3 -1771977.3957564468-254792.301170228515122.65573098 0.27627276 4810.1416683 5150.441715328 4 -1675841.078766003396136.31699044350550.00336721 0.20768219 6002.6537524 5207.683313925 5 -2098398.3404680807-422557.26170207746314.09099821 0.08940021 5337.9868086 3946.377425668 6 -2142175.1158220218-43776.77535394113520.50445491 0.09459212 6678.2767925 4433.529094789 7 -2222636.5980316158-80461.48220959398919.68244746 0.08477231 6157.0563795 3588.285697894 8 -2202875.927267965919760.67076364997821.21840397 0.07383230 9962.3080431 4168.721123432 9 -2283043.4531184016-80167.525850435719 8.85421717 0.05663187 3118.6493901 2732.242492141 10 -2286671.4704798558-3628.017361454200 9.63241071 0.05409900 4165.0218853 2799.810663052 11 -2277687.19299130108984.27748855482811.40743278 0.04880869 4051.3679627 3154.268067912 12 -2313728.8779226290-36041.68493132805511.18271775 0.05027018 4100.6002721 2162.757279607 13 -2284285.277886080629443.600036548451 6.06604414 0.04064646 4841.8516649 3220.458005296 14 -2333572.6722566183-49287.39437053771711.12025642 0.06236630 4536.2720972 1615.722971934 15 -2239130.718282333194441.95397428516311.89612523 0.05368097 5412.4071534 4086.792844176 16 -2317114.4874145873-77983.769132254180 8.01641997 0.04145729 4885.9563368 2385.969982984 17 -2295327.860870918321786.626543669030 9.59245792 0.05031640 6403.4829726 3194.450812596 18 -2282691.796363165112636.064507753123 5.89264786 0.04594993 5334.4718661 3324.357159859 19 -2300647.8112671929-17956.01490402780517.68048498 0.07625040 8659.9603400 3100.832887844 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 20 -2127738.4762673955172909.33499979740018.84426201 0.05698830 15281.4600612 4461.094067512 21 -2300517.8252514377-172779.348984042183 9.90155369 0.04800442 14392.9993427 2855.933806490 22 -2326476.3923829799-25958.567131542135 7.69035370 0.02797849 8069.8440574 2332.818155814 23 -2338470.8599673714-11994.46758439159011.61533386 0.04718584 7072.5183877 1627.905662920 24 -2322764.702808378315706.157158993185 5.48566078 0.02432824 10935.4408869 2519.514537759 25 -2350249.1920873066-27484.489278928377 4.29089858 0.02426971 6478.6378009 1222.228093827 26 -2340909.50136101209339.690726294648 9.70479349 0.04872568 4268.6995592 1812.690243692 27 -2300667.187624042940242.313736969139 6.17362668 0.03561817 9647.1530085 3201.832225981 28 -2349548.7707521170-48881.583128074184 6.08382433 0.03472992 4523.4500263 1342.910355625 29 -2311776.779486349337771.991265767720 3.59518188 0.02338418 10224.1644532 2681.906039926 30 -2356549.8213205915-44773.04183424217618.44176347 0.05249524 3874.2985702 922.876757638 31 -2272332.096471485784217.724849105813 9.24179637 0.05477246 21417.2868967 3658.214156279 32 -2262663.73543272779668.36103875795410.82731496 0.05106929 14509.1037836 3938.750039657 33 -2352676.1508348319-90012.41540210414712.79689935 0.04807657 5597.0352608 1287.497665976 34 -2261215.888082815391460.26275201654115.42650467 0.04602695 17474.5373081 3537.519095490 35 -2352262.8817417733-91046.99365895800333.25037152 0.06844646 6154.5824204 1393.354413745 36 -2227649.3891961947124613.49254557862924.28887706 0.05341741 16292.7122663 2921.274044248 37 -2334015.4228604757-106366.033664281014 4.73481883 0.02168269 6912.4198759 1905.550806513 38 -2350630.9092545193-16615.486394043546 8.23596488 0.04999798 3180.8347485 1192.131793053 39 -2270872.119115293079758.790139226243 8.28771393 0.04520440 13036.6880257 3608.923230268 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 40 -2334573.4517099713-63701.332594678272 5.61291490 0.02347494 6101.8076355 1948.354862246 41 -2353536.0478966339-18962.596186662558 3.53851177 0.01657647 3745.6263405 1193.220945787 42 -2359737.1607295098-6201.112832875922 3.95508394 0.01793904 2152.7202221 907.608422468 43 -2358822.7465335825 914.414195927326 4.49181984 0.02501231 3697.9893586 1121.445661614 44 -2357941.0612129774 881.685320605058 5.11814077 0.01279385 4131.9412454 1180.116285253 45 -2363376.3210365856-5435.259823608212 6.13077469 0.03401656 2353.2871185 888.008081621 46 -2349466.538918539913909.782118045725 5.99107029 0.02286840 4894.5670385 1927.257027164 47 -2365698.2029247656-16231.664006225765 2.97899401 0.01836440 1911.4059814 664.160402904 48 -2352073.125387236513625.077537529171 5.30075594 0.02373491 3835.1323200 1765.741813491 49 -2359825.7217982262-7752.596410989761 4.19931955 0.02090731 2964.2476125 1198.958372338 50 -2360974.7148457244-1148.993047498167 6.68601770 0.02663526 4269.2682181 1289.342991187 51 -2334196.185262549726778.529583174735 5.01229280 0.02999198 7974.5122563 2583.458049595 52 -2355450.5030630655-21254.31780051579717.23545491 0.05597219 4061.9973828 1573.520573658 53 -2264474.763334962590975.73972810292610.80376613 0.05131102 11630.3658371 3336.939571651 54 -2317565.0778023191-53090.31446735654013.73348561 0.05557770 8345.9358425 3134.324401957 55 -2302694.909086462114870.16871585696913.60184258 0.05893786 11659.6093844 3175.835301739 56 -2234610.240582215668084.66850424651113.82119940 0.07952055 13028.3774481 3708.631027975 57 -2232654.24676831531955.99381390027711.91611913 0.07395062 13870.4585311 4199.397949461 58 -2242761.7693100553-10107.52254173997818.04018288 0.06380198 10559.6908138 3565.323290740 59 -2300926.5705011580-58164.80119110271317.36483653 0.08377154 8905.8606756 3348.331003315 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 60 -2156849.2712232508144077.29927790723716.54307890 0.06876395 13565.0724996 4097.451037761 61 -2319958.7238538088-163109.45263055805124.08970653 0.07413984 8687.6713817 2782.205931518 62 -2280079.492904439639879.23094936925919.60896112 0.04761390 12029.5245393 3804.090224825 63 -2322819.0079611819-42739.51505674235512.09644520 0.05704326 9578.8597179 2870.330713337 64 -2320253.73639766692565.271563515067 9.45421099 0.04129445 7002.0374142 2733.342296612 65 -2350512.5002500224-30258.763852355536 9.29683435 0.04370952 4473.3455206 1670.847721186 66 -2327674.910327757722837.58992226468410.74834372 0.04777852 6070.9801662 2754.374145434 67 -2337459.0628227927-9784.152495034970 7.30636436 0.03612499 4952.6890674 2274.564170031 68 -2358563.0690466426-21104.00622384995210.58941696 0.05474035 3130.4295409 1567.261237425 69 -2284756.617315321273806.45173132140215.56034063 0.05334400 10501.6663405 3711.715412635 70 -2323988.4252141849-39231.80789886368414.96398094 0.05866523 8359.0032879 2805.258344658 71 -2260833.567772882163154.857441302855 8.71743164 0.05520768 17807.5020031 3968.257439244 72 -2293527.5540429023-32693.98627002025013.49572926 0.05226829 10266.9437764 3579.081363691 73 -2287890.25160209745637.30244080489531.56001640 0.09006979 7677.5675412 3526.288438743 74 -2126402.5126178674161487.73898422997428.66499216 0.09633675 15153.7850449 3859.755216792 75 -2253708.7907801839-127306.27816231641919.37534932 0.09681395 15202.3800866 3636.673177222 76 -2202990.389052519650718.40172766428419.07862032 0.09692903 13692.3320987 4416.586614527 77 -2244368.4889661693-41378.09991364972724.12756041 0.09708317 14730.1876703 4052.328462013 78 -2191715.208712619752653.28025354957212.24886536 0.07589651 7461.0217144 4501.214198425 79 -2273373.7906289678-81658.58191634807711.31969709 0.06042881 7988.9002863 3523.094143317 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 80 -2289932.0494485525-16558.258819584735 7.45060678 0.03977037 7276.4729081 3236.386894150 81 -2344615.8714276259-54683.821979073342 9.76806678 0.03080633 4408.2979982 1717.394247151 82 -2339251.34233823335364.529089392629 8.64372184 0.03308965 4929.2603075 2208.591074362 83 -2349170.7383523700-9919.396014136728 7.80679387 0.03571686 3800.5372999 1677.073427514 84 -2333264.606045214515906.13230715552311.95027240 0.03251686 7865.3254379 2395.116339199 85 -2357888.4716611831-24623.86561596859213.70334854 0.05182659 3368.9879804 1457.837043704 86 -2283068.654796525874819.81686465721612.76003397 0.05679939 6263.3277956 3412.576710312 87 -2336291.4162233057-53222.76142677990712.77425170 0.04908232 6335.0496735 2553.985528335 88 -2328173.92325295938117.49297034647313.23949967 0.05422850 5170.6774707 2758.851090046 89 -2315691.564771833812482.35848112544014.13319242 0.05755721 5824.5179365 2907.650297380 90 -2255746.157050326959945.40772150689719.02134111 0.07259712 10096.0745592 3406.170393112 91 -2161671.487365898794074.66968442825618.08464075 0.07196121 12085.1631020 4132.884142598 92 -2288118.0300221136-126446.54265621490817.69113312 0.07186029 6480.2036132 3213.361770667 93 -2187923.5617721947100194.46824991889320.63453079 0.07472734 13231.8887941 4301.517266632 94 -2234375.4778502919-46451.91607809718730.90317473 0.09630457 9453.1641245 3784.769647354 95 -2182055.471728967552320.00612132437523.99581880 0.10434505 15932.1416957 4087.414407443 96 -2200495.1414498198-18439.66972085228212.44675665 0.06490453 9313.3342474 4018.299336239 97 -2263574.3478686060-63079.20641878619811.52518481 0.07931336 6382.0778436 3805.422716249 98 -2168920.299639029994654.04822957608811.85574206 0.08583935 11001.6662272 4491.620951494 99 -2249126.2914045295-80205.99176549958115.28863641 0.08064204 9874.2012926 3929.814789661 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 100 -2208613.700002406740512.59140212275114.99654880 0.06398325 8870.1752838 4240.317448185 101 -2327818.9228338096-119205.22283140290527.93566293 0.07239427 4917.3607760 2103.646100971 102 -2305720.127128954022098.79570485558412.08615755 0.05119873 5936.2856007 3155.955227665 103 -2315944.0324835628-10223.90535460878227.39135072 0.07984002 6089.2413292 2854.997308060 104 -2310977.68176123314966.35072232969118.07234985 0.07450342 5276.8193589 2938.500565638 105 -2341105.7469415781-30128.06518034497323.91923635 0.08150164 8919.3695779 2197.669491742 106 -2216720.2375396867124385.50940189138121.95085168 0.09234767 10586.1817420 4362.156187623 107 -2278774.9463888067-62054.70884911995412.84789145 0.05693348 8169.5582266 3539.073473035 108 -2329814.3403067887-51039.39391798200122.02669945 0.07283389 6461.3011829 2567.825486596 109 -2298329.347034969431484.99327181931627.07647551 0.09439895 8754.1467281 3420.542602390 110 -2146415.6254780004151913.72155696898726.01457812 0.10535624 12617.5221413 4047.153086634 111 -2166901.1982798674-20485.57280186703419.56314894 0.10177265 10989.4464346 4261.920464067 112 -2297458.4762073997-130557.27792753232619.32041905 0.08416156 6618.0864086 3241.545431721 113 -2259688.452284413437770.02392298635123.58662861 0.11405233 6039.6377992 3942.351684876 114 -2132376.4962185863127311.95606582704928.53245485 0.11389252 10540.6365277 4422.521498762 115 -2237367.5609063385-104991.06468775216524.33088223 0.08526297 9174.7396143 4053.166249113 116 -2263169.7975172866-25802.23661094810814.88980422 0.08057146 5810.3303377 3907.803497800 117 -2187248.331237553275921.46627973346024.55630088 0.09852336 9181.7174075 4089.976026163 118 -2129181.719756366758066.61148118646831.91457722 0.11918585 11214.6850759 4552.625969948 119 -2269348.1883535590-140166.46859719231744.77979897 0.10410878 7553.8624192 3382.898821477 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 120 -2241998.806231516427349.38212204258932.03929591 0.07280558 5875.9528643 4113.353155172 121 -2343885.6935058990-101886.88727438263613.02049391 0.04951934 1930.5353220 1509.014882382 122 -2338257.06346304345628.630042855628 9.49310171 0.02921312 3004.1045086 2244.581990405 123 -2351257.9935550904-13000.930092046969 9.09278473 0.03970474 2225.9146967 1366.463099911 124 -2344212.18896530627045.80458978423810.40930593 0.03885842 3349.3987336 2135.266994714 125 -2355886.1600968027-11673.97113149659710.89038479 0.04607228 3898.0212098 1738.320972043 126 -2345762.334861092310123.82523571047917.63598696 0.05068477 3132.1044548 2269.019594370 127 -2306241.791082871139520.54377822112313.08316209 0.05018289 4739.5739058 3408.258425300 128 -2344028.8109591352-37787.01987626403610.43304010 0.04091447 3944.7396907 2402.773738112 129 -2322578.756728610521450.05423052469311.48123691 0.05028847 4329.4939681 2348.508323978 130 -2306703.504076015215875.25265259528520.71066163 0.08127056 4415.6176415 3167.685443608 131 -2150023.9870141735156679.51706184167423.62789791 0.10087873 11808.4283578 4576.547790347 132 -2178155.7967052949-28131.80969112133621.97648178 0.08109389 8437.8182124 4650.977894559 133 -2286967.8957474558-108812.09904216090241.53362853 0.11682591 6282.2053890 3557.187633890 134 -2061891.7179528885225076.17779456730937.23715606 0.11088671 9763.9103426 3576.049456093 135 -2244601.0000310740-182709.28207818558421.16706277 0.10484127 6387.6565792 3376.367794925 136 -2070400.3234353708174200.67659570323320.26963546 0.10501455 8918.4504819 4494.696734495 137 -2255702.8033318799-185302.47989650908928.21052697 0.09210082 4322.2078102 3542.986483361 138 -2196927.466363628458775.33696825150419.53729801 0.09834670 6272.5437306 4512.543296083 139 -2207154.1427249145-10226.67636128608122.90651160 0.10756320 6429.0587389 4355.997193029 *** Restarting incremental Fock matrix formation *** ****Resetting KDIIS**** 140 -2194567.763149761612586.37957515288125.69012652 0.07062136 6179.6878704 4296.964683723 141 -2325732.4416501997-131164.67850043810912.35537321 0.06256585 2965.5931583 1845.073038619 142 -2295957.134697005229775.30695319455110.43250492 0.04882399 5641.2512578 3261.263758566 143 -2308561.4059423730-12604.27124536782515.46194874 0.07331653 5136.5755061 2857.372409902 144 -2300930.95483974557630.45110262744111.96659212 0.05664867 7488.1265795 3080.296974452 145 -2341669.4333266690-40738.47848692350124.55364005 0.08508572 3249.9345948 2065.209930705 146 -2218573.8619825989123095.57134407013718.25056915 0.08748477 6840.7699263 4352.932164414 147 -2259504.1261853990-40930.26420280011413.59686658 0.06045317 5459.5570842 3848.795103448 148 -2336376.9999861298-76872.87380073079810.14519105 0.06168400 3682.0453625 2330.193229857 149 -2265724.075156739970652.92482938990018.31647510 0.08184732 8118.5354678 3770.457871257 *** 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 150 -2192345.43374243 73378.6414143089 7794.052511 7794.052511 15.883834 0.080681 *** Restarting incremental Fock matrix formation *** [file orca_scf/scf2.cpp, line 1476, Process 1]: [file orca_scf/scf2.cpp, line 1476, Process 5]: [file orca_scf/scf2.cpp, line 1476, Process 3]: ************************************************************ * SERIOUS PROBLEM IN SOSCF * * ------------------------ * * HUGE, UNRELIABLE STEP WAS ABOUT TO BE TAKEN * * ABORTING THE RUN * ************************************************************ [file orca_scf/scf2.cpp, line 1476, Process 0]: [file orca_scf/scf2.cpp, line 1476, Process 2]: [file orca_scf/scf2.cpp, line 1476, Process 6]: [file orca_scf/scf2.cpp, line 1476, Process 8]: [file orca_scf/scf2.cpp, line 1476, Process 7]: [file orca_scf/scf2.cpp, line 1476, Process 9]: [file orca_scf/scf2.cpp, line 1476, Process 10]: [file orca_scf/scf2.cpp, line 1476, Process 11]: [file orca_scf/scf2.cpp, line 1476, Process 12]: [file orca_scf/scf2.cpp, line 1476, Process 13]: [file orca_scf/scf2.cpp, line 1476, Process 14]: [file orca_scf/scf2.cpp, line 1476, Process 15]: [file orca_scf/scf2.cpp, line 1476, Process 4]: ------------------------------------------------------- Primary job terminated normally, but 1 process returned a non-zero exit code. Per user-direction, the job has been aborted. ------------------------------------------------------- ORCA finished by error termination in SCF Calling Command: mpirun -np 16 /software/orca-4.1-el7-x86_64/bin/orca_scf_mpi 018_Freq_OH+.gbw b 018_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 = 018_Freq_OH+.inp | 1> #Calculationg Frequencies for [MnIV(O)(tf4tmap,OH)]3++H+ Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MOInp "018_Opt_OH+.gbw" | 5> | 6> %MaxCore 12000 | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 4 4 | 14> Mn 0.00317557048621 -0.00174914468337 -0.09601366832978 newGTO "def2-TZVPP" end | 15> O -0.04180770292862 -0.01447824532180 1.73689171530553 newGTO "def2-TZVP" end | 16> H 0.85001417615060 -0.06861358889110 2.10064281050884 newGTO "def2-TZVP" end | 17> N 2.02145624127199 -0.01912388919584 -0.03852392940996 newGTO "def2-TZVP" end | 18> N 0.01934263702903 2.02094618266349 -0.14670031802188 newGTO "def2-TZVP" end | 19> N -2.01280672645370 0.01037186971751 -0.04793488873821 newGTO "def2-TZVP" end | 20> N -0.00769734206052 -2.02703674181502 -0.15922096546875 newGTO "def2-TZVP" end | 21> O 0.01068361639348 0.04527393147873 -1.92661856032267 newGTO "def2-TZVP" end | 22> H -0.01298522785791 -0.86170342206176 -2.28066648014006 | 23> C 2.82980455983567 -1.11702407298410 -0.06650563118385 | 24> C 2.84317936332757 1.06891666784892 -0.06365563898995 | 25> C 2.41127462883105 -2.44590649493694 -0.13285709530326 | 26> C 1.07891422173680 -2.85198185423733 -0.16908735283953 | 27> C -1.10683595913298 -2.83538816273089 -0.15360041468286 | 28> C -2.43294458156175 -2.41043954321113 -0.10710367737548 | 29> C -2.83366340746477 -1.07544561144788 -0.05233844217468 | 30> C -2.81809493758301 1.10776584546639 -0.06957786430406 | 31> C -2.39895191818167 2.43633116523095 -0.13652581144948 | 32> C -1.06659517897278 2.84223270873450 -0.16934432286442 | 33> C 1.11599700563707 2.82789806419543 -0.16490775524534 | 34> C 2.44238632356047 2.40321636179381 -0.12878249639654 | 35> C 4.21349188788232 0.64547525581670 -0.07358584425996 | 36> C 4.20531123497668 -0.71086200838220 -0.07527165158532 | 37> C 0.65468575204712 -4.22181555052757 -0.18872147086418 | 38> C -0.70307930425853 -4.21149329849552 -0.17869826345810 | 39> C -4.20530875775843 -0.65199025797839 -0.05097867003521 | 40> C -4.19554673250809 0.70382940261420 -0.06248843281903 | 41> C -0.64456814624145 4.21378440490797 -0.20942719528072 | 42> C 0.71267304136381 4.20496276735026 -0.20644655928983 | 43> H 5.08095282793497 1.30164924331380 -0.09559936348156 | 44> H 5.06452463750296 -1.37764105871726 -0.09946100906540 | 45> H 1.31616597682549 -5.08655760520946 -0.19213860158121 | 46> H -1.37712122507771 -5.06644658112403 -0.17263241207151 | 47> H -5.07349113840975 -1.30748647235582 -0.05937259343400 | 48> H -5.05415707164321 1.37162911352133 -0.08144589938653 | 49> H -1.30702756166056 5.07764473229346 -0.22305427879302 | 50> H 1.38645466494310 5.06006759046751 -0.21731588361046 | 51> C 3.52090810966335 3.41651132779825 -0.21281005601119 | 52> C 4.27022928421807 3.79118897956338 0.89661929582705 | 53> C 5.34320865535009 4.66689379910577 0.79068061749138 | 54> C 5.73741612866156 5.20456352829618 -0.44452710187520 | 55> C 4.97216104505845 4.84459086578570 -1.56094436121494 | 56> C 3.88611899928164 3.97912210839303 -1.42823274393598 | 57> C -3.46324154841704 3.46488244615332 -0.21811666034342 | 58> C -4.20353274812241 3.85060941259574 0.89371136060203 | 59> C -3.82513579047219 4.03132843542961 -1.43266072921648 | 60> C -4.90019269942976 4.91083172344721 -1.56228082486095 | 61> C -5.65679785598820 5.28175104451300 -0.44362630978439 | 62> C -5.26577757905473 4.73956620851715 0.79065294114822 | 63> C -3.51362590778139 -3.42324724535024 -0.16399857463751 | 64> C -3.89853383086076 -3.99838456642780 -1.36735303214054 | 65> C -4.99527769625981 -4.85386941793241 -1.47538624912273 | 66> C -5.74896864685247 -5.19329663030433 -0.34473904690210 | 67> C -5.33202694891751 -4.64692774368228 0.87920426975920 | 68> C -4.25136301094117 -3.77807316573406 0.95979569365621 | 69> C 3.47756870013418 -3.47268248966389 -0.20721536364679 | 70> C 3.84424006430002 -4.04394819211160 -1.41814893053289 | 71> C 4.92699358718072 -4.91495426351266 -1.54203183429921 | 72> C 5.68524357265001 -5.27400648798606 -0.42053612430610 | 73> C 5.28764060898517 -4.72952156206404 0.81058280978111 | 74> C 4.21938285826481 -3.84715849431223 0.90748016420642 | 75> F 3.93413752042509 -3.35173325380671 2.09322328159509 | 76> N 6.85278633404284 -6.18076301701705 -0.45717560141798 | 77> F 5.91883593807356 -5.02237344134153 1.93477468649360 | 78> F 3.18072334034783 -3.74646147364663 -2.51603717138768 | 79> F 5.17835704810845 -5.34557620482816 -2.76072724663291 | 80> F -3.24027353035905 -3.71810983309659 -2.47300428581917 | 81> F -5.26472346885203 -5.28904775202050 -2.68851830502010 | 82> N -6.92975907986041 -6.08331683733557 -0.36513680641676 | 83> F -5.95656681980323 -4.92441151928098 2.01104790987581 | 84> F -3.95101406483814 -3.27470129355024 2.13819795529896 | 85> F -3.16273697222752 3.72325993751999 -2.52828331094830 | 86> F -5.14638349622459 5.33765765133069 -2.78344945390769 | 87> N -6.81544383150922 6.19960218109669 -0.48702416273518 | 88> F -5.89701714729879 5.04236320463948 1.91220706618080 | 89> F -3.92232721236833 3.36052542675477 2.08261119466979 | 90> F 3.21539126506388 3.68089612837013 -2.52147571943249 | 91> N 6.90789454458719 6.10710981789793 -0.49078522895833 | 92> F 5.21928088232318 5.26971871814563 -2.78245791380302 | 93> F 3.98667605760008 3.30378613935085 2.08607643378303 | 94> F 5.98106474047345 4.96142259685791 1.91070025772515 | 95> C -7.32312416698813 -6.55931051547970 -1.73176188220081 | 96> C -8.12524073272122 -5.35206728411243 0.18196480415874 | 97> C -6.63117941869631 -7.30569463104214 0.45516121848527 | 98> H -7.56892917258950 -5.69744167544478 -2.36172159529995 | 99> H -8.21081587390958 -7.18949086228985 -1.59445418624159 |100> H -6.51013883443541 -7.15133258021020 -2.16384606817215 |101> H -8.31741421175975 -4.48576451205159 -0.46400302813005 |102> H -7.93367433384164 -5.03483516511868 1.21131466005602 |103> H -8.97626670898201 -6.04565913426512 0.15535268962443 |104> C 7.27141878749746 6.57940484164337 -1.86682797007192 |105> C 8.11995953331490 5.39056901289361 0.03904452510330 |106> C 6.61238721746578 7.33146252171657 0.32789132871586 |107> H 8.30742265560047 4.52075918164925 -0.60365417366291 |108> H 7.95033958239247 5.07955775632009 1.07426939272859 |109> H 8.96412319551721 6.09134129808054 -0.00890569549739 |110> H 5.75435885599376 7.84394760900456 -0.12685719172517 |111> H 7.50318714073403 7.97420001609134 0.30226183805928 |112> H 6.38783265343490 7.04240233118380 1.36008018297080 |113> H 7.51628200655682 5.71685104376250 -2.49613343581437 |114> H 8.15413884712785 7.22037261846186 -1.74914352347675 |115> H 6.44380005396758 7.15916320970773 -2.28763981151230 |116> C -7.17745718657537 6.67474073241743 -1.86244901221682 |117> C -6.50217472004235 7.42146896837422 0.32886550827055 |118> C -8.03457563764866 5.49936685183867 0.04797517278840 |119> H -8.23291949025024 4.62836326521744 -0.58998600666134 |120> H -8.87112599502971 6.20909177842872 -0.00254114509518 |121> H -7.86673061045038 5.19178651302671 1.08446535997795 |122> H -5.64086041661341 7.92393481088516 -0.13075261865216 |123> H -6.27563085853395 7.13155986714646 1.36042703001637 |124> H -7.38562621977491 8.07432665222165 0.30603359478032 |125> H -6.34307933470631 7.24166876641531 -2.28743978337624 |126> H -8.05004663704637 7.32910598392279 -1.74227259762943 |127> H -7.43728598511156 5.81483917739271 -2.48938752909245 |128> H -5.78323462640348 -7.82664677465246 -0.00897494936776 |129> H -7.52629941663846 -7.94261159234346 0.44505564527323 |130> H -6.38957065483882 -7.01338724122038 1.48261506088804 |131> C 7.22307155940201 -6.65871881436622 -1.82942828257090 |132> C 6.54869287053909 -7.40168241536324 0.36344841079343 |133> C 8.06381234080847 -5.46626414809278 0.07781910707896 |134> H 6.39572377772360 -7.23640272070369 -2.25364290521347 |135> H 8.10234834156000 -7.30299676081656 -1.70404747340958 |136> H 7.47551598917931 -5.79922156664288 -2.45994128780971 |137> H 5.69118673193145 -7.91240477515129 -0.09420895680524 |138> H 6.31995124920342 -7.10909619830004 1.39369504904986 |139> H 7.43735595917423 -8.04762380884381 0.34411966174142 |140> H 8.25768166094820 -4.59885149342604 -0.56618630434718 |141> H 8.90611739462533 -6.16965158911766 0.03691513035092 |142> H 7.88893599255332 -5.15183804841190 1.11118817079970 |143> * |144> |145> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn 0.003176 -0.001749 -0.096014 O -0.041808 -0.014478 1.736892 H 0.850014 -0.068614 2.100643 N 2.021456 -0.019124 -0.038524 N 0.019343 2.020946 -0.146700 N -2.012807 0.010372 -0.047935 N -0.007697 -2.027037 -0.159221 O 0.010684 0.045274 -1.926619 H -0.012985 -0.861703 -2.280666 C 2.829805 -1.117024 -0.066506 C 2.843179 1.068917 -0.063656 C 2.411275 -2.445906 -0.132857 C 1.078914 -2.851982 -0.169087 C -1.106836 -2.835388 -0.153600 C -2.432945 -2.410440 -0.107104 C -2.833663 -1.075446 -0.052338 C -2.818095 1.107766 -0.069578 C -2.398952 2.436331 -0.136526 C -1.066595 2.842233 -0.169344 C 1.115997 2.827898 -0.164908 C 2.442386 2.403216 -0.128782 C 4.213492 0.645475 -0.073586 C 4.205311 -0.710862 -0.075272 C 0.654686 -4.221816 -0.188721 C -0.703079 -4.211493 -0.178698 C -4.205309 -0.651990 -0.050979 C -4.195547 0.703829 -0.062488 C -0.644568 4.213784 -0.209427 C 0.712673 4.204963 -0.206447 H 5.080953 1.301649 -0.095599 H 5.064525 -1.377641 -0.099461 H 1.316166 -5.086558 -0.192139 H -1.377121 -5.066447 -0.172632 H -5.073491 -1.307486 -0.059373 H -5.054157 1.371629 -0.081446 H -1.307028 5.077645 -0.223054 H 1.386455 5.060068 -0.217316 C 3.520908 3.416511 -0.212810 C 4.270229 3.791189 0.896619 C 5.343209 4.666894 0.790681 C 5.737416 5.204564 -0.444527 C 4.972161 4.844591 -1.560944 C 3.886119 3.979122 -1.428233 C -3.463242 3.464882 -0.218117 C -4.203533 3.850609 0.893711 C -3.825136 4.031328 -1.432661 C -4.900193 4.910832 -1.562281 C -5.656798 5.281751 -0.443626 C -5.265778 4.739566 0.790653 C -3.513626 -3.423247 -0.163999 C -3.898534 -3.998385 -1.367353 C -4.995278 -4.853869 -1.475386 C -5.748969 -5.193297 -0.344739 C -5.332027 -4.646928 0.879204 C -4.251363 -3.778073 0.959796 C 3.477569 -3.472682 -0.207215 C 3.844240 -4.043948 -1.418149 C 4.926994 -4.914954 -1.542032 C 5.685244 -5.274006 -0.420536 C 5.287641 -4.729522 0.810583 C 4.219383 -3.847158 0.907480 F 3.934138 -3.351733 2.093223 N 6.852786 -6.180763 -0.457176 F 5.918836 -5.022373 1.934775 F 3.180723 -3.746461 -2.516037 F 5.178357 -5.345576 -2.760727 F -3.240274 -3.718110 -2.473004 F -5.264723 -5.289048 -2.688518 N -6.929759 -6.083317 -0.365137 F -5.956567 -4.924412 2.011048 F -3.951014 -3.274701 2.138198 F -3.162737 3.723260 -2.528283 F -5.146383 5.337658 -2.783449 N -6.815444 6.199602 -0.487024 F -5.897017 5.042363 1.912207 F -3.922327 3.360525 2.082611 F 3.215391 3.680896 -2.521476 N 6.907895 6.107110 -0.490785 F 5.219281 5.269719 -2.782458 F 3.986676 3.303786 2.086076 F 5.981065 4.961423 1.910700 C -7.323124 -6.559311 -1.731762 C -8.125241 -5.352067 0.181965 C -6.631179 -7.305695 0.455161 H -7.568929 -5.697442 -2.361722 H -8.210816 -7.189491 -1.594454 H -6.510139 -7.151333 -2.163846 H -8.317414 -4.485765 -0.464003 H -7.933674 -5.034835 1.211315 H -8.976267 -6.045659 0.155353 C 7.271419 6.579405 -1.866828 C 8.119960 5.390569 0.039045 C 6.612387 7.331463 0.327891 H 8.307423 4.520759 -0.603654 H 7.950340 5.079558 1.074269 H 8.964123 6.091341 -0.008906 H 5.754359 7.843948 -0.126857 H 7.503187 7.974200 0.302262 H 6.387833 7.042402 1.360080 H 7.516282 5.716851 -2.496133 H 8.154139 7.220373 -1.749144 H 6.443800 7.159163 -2.287640 C -7.177457 6.674741 -1.862449 C -6.502175 7.421469 0.328866 C -8.034576 5.499367 0.047975 H -8.232919 4.628363 -0.589986 H -8.871126 6.209092 -0.002541 H -7.866731 5.191787 1.084465 H -5.640860 7.923935 -0.130753 H -6.275631 7.131560 1.360427 H -7.385626 8.074327 0.306034 H -6.343079 7.241669 -2.287440 H -8.050047 7.329106 -1.742273 H -7.437286 5.814839 -2.489388 H -5.783235 -7.826647 -0.008975 H -7.526299 -7.942612 0.445056 H -6.389571 -7.013387 1.482615 C 7.223072 -6.658719 -1.829428 C 6.548693 -7.401682 0.363448 C 8.063812 -5.466264 0.077819 H 6.395724 -7.236403 -2.253643 H 8.102348 -7.302997 -1.704047 H 7.475516 -5.799222 -2.459941 H 5.691187 -7.912405 -0.094209 H 6.319951 -7.109096 1.393695 H 7.437356 -8.047624 0.344120 H 8.257682 -4.598851 -0.566186 H 8.906117 -6.169652 0.036915 H 7.888936 -5.151838 1.111188 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 0.006001 -0.003305 -0.181440 1 O 8.0000 0 15.999 -0.079005 -0.027360 3.282250 2 H 1.0000 0 1.008 1.606294 -0.129661 3.969640 3 N 7.0000 0 14.007 3.819999 -0.036139 -0.072800 4 N 7.0000 0 14.007 0.036552 3.819035 -0.277223 5 N 7.0000 0 14.007 -3.803653 0.019600 -0.090584 6 N 7.0000 0 14.007 -0.014546 -3.830544 -0.300884 7 O 8.0000 0 15.999 0.020189 0.085555 -3.640781 8 H 1.0000 0 1.008 -0.024539 -1.628383 -4.309835 9 C 6.0000 0 12.011 5.347556 -2.110870 -0.125677 10 C 6.0000 0 12.011 5.372830 2.019960 -0.120292 11 C 6.0000 0 12.011 4.556649 -4.622093 -0.251064 12 C 6.0000 0 12.011 2.038852 -5.389465 -0.319529 13 C 6.0000 0 12.011 -2.091617 -5.358107 -0.290263 14 C 6.0000 0 12.011 -4.597599 -4.555071 -0.202397 15 C 6.0000 0 12.011 -5.354848 -2.032298 -0.098905 16 C 6.0000 0 12.011 -5.325428 2.093374 -0.131483 17 C 6.0000 0 12.011 -4.533362 4.603999 -0.257996 18 C 6.0000 0 12.011 -2.015573 5.371041 -0.320014 19 C 6.0000 0 12.011 2.108929 5.343953 -0.311630 20 C 6.0000 0 12.011 4.615441 4.541421 -0.243364 21 C 6.0000 0 12.011 7.962346 1.219771 -0.139057 22 C 6.0000 0 12.011 7.946887 -1.343335 -0.142243 23 C 6.0000 0 12.011 1.237177 -7.978075 -0.356632 24 C 6.0000 0 12.011 -1.328627 -7.958569 -0.337691 25 C 6.0000 0 12.011 -7.946882 -1.232083 -0.096336 26 C 6.0000 0 12.011 -7.928434 1.330045 -0.118086 27 C 6.0000 0 12.011 -1.218057 7.962899 -0.395760 28 C 6.0000 0 12.011 1.346757 7.946228 -0.390127 29 H 1.0000 0 1.008 9.601609 2.459761 -0.180657 30 H 1.0000 0 1.008 9.570565 -2.603364 -0.187954 31 H 1.0000 0 1.008 2.487193 -9.612201 -0.363089 32 H 1.0000 0 1.008 -2.602382 -9.574197 -0.326228 33 H 1.0000 0 1.008 -9.587509 -2.470791 -0.112198 34 H 1.0000 0 1.008 -9.550973 2.592003 -0.153910 35 H 1.0000 0 1.008 -2.469924 9.595358 -0.421511 36 H 1.0000 0 1.008 2.620020 9.562142 -0.410668 37 C 6.0000 0 12.011 6.653552 6.456271 -0.402153 38 C 6.0000 0 12.011 8.069564 7.164309 1.694365 39 C 6.0000 0 12.011 10.097201 8.819151 1.494170 40 C 6.0000 0 12.011 10.842145 9.835200 -0.840034 41 C 6.0000 0 12.011 9.396023 9.154950 -2.949757 42 C 6.0000 0 12.011 7.343701 7.519451 -2.698969 43 C 6.0000 0 12.011 -6.544578 6.547679 -0.412181 44 C 6.0000 0 12.011 -7.943526 7.276597 1.688870 45 C 6.0000 0 12.011 -7.228459 7.618107 -2.707336 46 C 6.0000 0 12.011 -9.260022 9.280127 -2.952283 47 C 6.0000 0 12.011 -10.689799 9.981063 -0.838332 48 C 6.0000 0 12.011 -9.950878 8.956482 1.494118 49 C 6.0000 0 12.011 -6.639791 -6.469000 -0.309912 50 C 6.0000 0 12.011 -7.367161 -7.555852 -2.583923 51 C 6.0000 0 12.011 -9.439707 -9.172484 -2.788076 52 C 6.0000 0 12.011 -10.863976 -9.813908 -0.651462 53 C 6.0000 0 12.011 -10.076071 -8.781421 1.661455 54 C 6.0000 0 12.011 -8.033912 -7.139524 1.813751 55 C 6.0000 0 12.011 6.571652 -6.562419 -0.391580 56 C 6.0000 0 12.011 7.264561 -7.641955 -2.679913 57 C 6.0000 0 12.011 9.310669 -9.287918 -2.914018 58 C 6.0000 0 12.011 10.743553 -9.966428 -0.794698 59 C 6.0000 0 12.011 9.992193 -8.937500 1.531780 60 C 6.0000 0 12.011 7.973478 -7.270076 1.714889 61 F 9.0000 0 18.998 7.434442 -6.333858 3.955619 62 N 7.0000 0 14.007 12.949889 -11.679949 -0.863937 63 F 9.0000 0 18.998 11.184979 -9.490910 3.656194 64 F 9.0000 0 18.998 6.010696 -7.079786 -4.754621 65 F 9.0000 0 18.998 9.785677 -10.101675 -5.217018 66 F 9.0000 0 18.998 -6.123230 -7.026209 -4.673301 67 F 9.0000 0 18.998 -9.948886 -9.994852 -5.080563 68 N 7.0000 0 14.007 -13.095347 -11.495803 -0.690009 69 F 9.0000 0 18.998 -11.256280 -9.305789 3.800330 70 F 9.0000 0 18.998 -7.466335 -6.188289 4.040609 71 F 9.0000 0 18.998 -5.976707 7.035942 -4.777763 72 F 9.0000 0 18.998 -9.725255 10.086711 -5.259957 73 N 7.0000 0 14.007 -12.879322 11.715550 -0.920342 74 F 9.0000 0 18.998 -11.143747 9.528686 3.613548 75 F 9.0000 0 18.998 -7.412124 6.350473 3.935565 76 F 9.0000 0 18.998 6.076209 6.955886 -4.764899 77 N 7.0000 0 14.007 13.054029 11.540765 -0.927450 78 F 9.0000 0 18.998 9.863011 9.958325 -5.258083 79 F 9.0000 0 18.998 7.533726 6.243251 3.942113 80 F 9.0000 0 18.998 11.302574 9.375730 3.610700 81 C 6.0000 0 12.011 -13.838699 -12.395301 -3.272556 82 C 6.0000 0 12.011 -15.354480 -10.113941 0.343864 83 C 6.0000 0 12.011 -12.531113 -13.805762 0.860130 84 H 1.0000 0 1.008 -14.303203 -10.766604 -4.463007 85 H 1.0000 0 1.008 -15.516193 -13.586169 -3.013082 86 H 1.0000 0 1.008 -12.302379 -13.514060 -4.089076 87 H 1.0000 0 1.008 -15.717635 -8.476866 -0.876839 88 H 1.0000 0 1.008 -14.992472 -9.514460 2.289053 89 H 1.0000 0 1.008 -16.962686 -11.424640 0.293574 90 C 6.0000 0 12.011 13.740990 12.433273 -3.527794 91 C 6.0000 0 12.011 15.344500 10.186699 0.073783 92 C 6.0000 0 12.011 12.495601 13.854456 0.619625 93 H 1.0000 0 1.008 15.698754 8.542997 -1.140741 94 H 1.0000 0 1.008 15.023964 9.598973 2.030075 95 H 1.0000 0 1.008 16.939738 11.510967 -0.016829 96 H 1.0000 0 1.008 10.874162 14.822913 -0.239725 97 H 1.0000 0 1.008 14.178969 15.069054 0.571192 98 H 1.0000 0 1.008 12.071254 13.308212 2.570179 99 H 1.0000 0 1.008 14.203715 10.803283 -4.717009 100 H 1.0000 0 1.008 15.409089 13.644527 -3.305402 101 H 1.0000 0 1.008 12.177017 13.528858 -4.323013 102 C 6.0000 0 12.011 -13.563428 12.613432 -3.519519 103 C 6.0000 0 12.011 -12.287329 14.024544 0.621466 104 C 6.0000 0 12.011 -15.183148 10.392297 0.090660 105 H 1.0000 0 1.008 -15.557963 8.746339 -1.114912 106 H 1.0000 0 1.008 -16.763999 11.733483 -0.004802 107 H 1.0000 0 1.008 -14.865966 9.811055 2.049343 108 H 1.0000 0 1.008 -10.659681 14.974067 -0.247087 109 H 1.0000 0 1.008 -11.859224 13.476695 2.570835 110 H 1.0000 0 1.008 -13.956811 15.258266 0.578320 111 H 1.0000 0 1.008 -11.986683 13.684771 -4.322635 112 H 1.0000 0 1.008 -15.212384 13.850003 -3.292418 113 H 1.0000 0 1.008 -14.054434 10.988454 -4.704261 114 H 1.0000 0 1.008 -10.928730 -14.790219 -0.016960 115 H 1.0000 0 1.008 -14.222645 -15.009361 0.841033 116 H 1.0000 0 1.008 -12.074539 -13.253381 2.801736 117 C 6.0000 0 12.011 13.649627 -12.583155 -3.457118 118 C 6.0000 0 12.011 12.375236 -13.987153 0.686818 119 C 6.0000 0 12.011 15.238397 -10.329742 0.147057 120 H 1.0000 0 1.008 12.086166 -13.674819 -4.258768 121 H 1.0000 0 1.008 15.311219 -13.800664 -3.220183 122 H 1.0000 0 1.008 14.126678 -10.958941 -4.648615 123 H 1.0000 0 1.008 10.754784 -14.952278 -0.178029 124 H 1.0000 0 1.008 11.942977 -13.434245 2.633702 125 H 1.0000 0 1.008 14.054566 -15.207805 0.650292 126 H 1.0000 0 1.008 15.604757 -8.690570 -1.069937 127 H 1.0000 0 1.008 16.830123 -11.658952 0.069759 128 H 1.0000 0 1.008 14.907929 -9.735563 2.099841 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.833501478115 0.00000000 0.00000000 H 2 1 0 0.964671839897 110.77248893 0.00000000 N 1 2 3 2.019174043488 89.77086407 357.20159289 N 1 2 3 2.023394894174 91.84399875 267.13280687 N 1 2 3 2.016591954167 87.23045922 177.07417969 N 1 2 3 2.026302848474 91.38168365 87.06144282 O 1 2 3 1.831224129110 178.41151385 219.24162416 H 8 1 2 0.973918920419 109.83990157 229.05892094 C 4 1 2 1.363669605631 126.78798481 92.28008112 C 4 1 2 1.363705520236 126.50619039 267.06725566 C 10 4 1 1.394811209918 126.16829636 359.60010991 C 7 1 2 1.364315386810 126.89193213 269.41976396 C 7 1 2 1.364393385292 126.60960753 86.97307139 C 14 7 1 1.393308061518 125.88604696 0.21278005 C 6 1 2 1.361185029468 126.72618406 269.15580893 C 6 1 2 1.361334293767 126.57187513 92.55549831 C 17 6 1 1.394721731107 126.21888470 0.36552675 C 5 1 2 1.361721428591 126.65247579 271.28368597 C 5 1 2 1.361673108373 126.81140437 91.28605734 C 20 5 1 1.393186349841 125.85709955 358.83186064 C 11 4 1 1.434279489274 109.89331435 182.85241350 C 22 11 4 1.356362982126 106.82623064 0.93386618 C 13 7 1 1.434154680841 110.00154927 178.75985142 C 24 13 7 1.357841287374 106.76369646 359.47736224 C 16 6 1 1.435523337443 109.93171788 181.71800252 C 26 16 6 1.355903655805 106.74290390 0.74107627 C 19 5 1 1.435572188465 110.01408551 180.27557014 C 28 19 5 1.357273129039 106.72032991 359.81926525 H 22 11 4 1.087905041542 125.72377165 179.83655757 H 23 22 11 1.087854355170 127.45822175 178.84229745 H 24 13 7 1.088736233296 125.37759209 180.49189965 H 25 24 13 1.088721461648 127.81761683 181.02251230 H 26 16 6 1.087881607109 125.78811125 179.63272570 H 27 26 16 1.087900525736 127.46453895 178.91177339 H 28 19 5 1.088711550280 125.41920915 180.68925332 H 29 28 19 1.088716711088 127.86009835 180.88608087 C 21 20 5 1.482240386038 118.87402776 177.48542354 C 38 21 20 1.390215469662 122.08614412 105.25302847 C 39 38 21 1.389016438136 121.69578252 175.14380569 C 40 39 38 1.403647526869 121.70574002 359.12810894 C 41 40 39 1.400565299330 116.71550735 1.75187643 C 38 21 20 1.388222674739 121.20566140 281.23795301 C 18 17 6 1.482324937771 116.60494061 176.96111613 C 44 18 17 1.390315755921 122.05898725 76.89354113 C 44 18 17 1.388144731804 121.23060810 260.95767163 C 46 44 18 1.395017835128 122.64759752 174.10421440 C 47 46 44 1.400507204470 120.60298077 1.14936140 C 45 44 18 1.388966991572 121.69798263 184.96785425 C 15 14 7 1.482190473484 118.96386222 177.51638594 C 50 15 14 1.388163894408 121.23511456 280.98083250 C 51 50 15 1.395124587059 122.62642077 186.44531667 C 52 51 50 1.400579871836 120.60595592 358.66878393 C 53 52 51 1.403708154192 116.72567164 359.18184473 C 54 53 52 1.388970050818 121.67968282 2.00931212 C 12 10 4 1.482154223391 116.52125661 177.60843758 C 56 12 10 1.388219181363 121.25585877 260.77584318 C 57 56 12 1.395117823545 122.64044184 173.66033325 C 58 57 56 1.400576369891 120.60508258 1.27909885 C 59 58 57 1.403640189343 116.71288842 0.76693709 C 60 59 58 1.388930632754 121.70103952 358.16530625 F 61 60 59 1.316357782719 117.94347826 181.90049212 N 59 58 57 1.478751484836 124.38878817 180.45016132 F 60 59 58 1.322110866125 121.64347618 178.74885088 F 57 56 12 1.316856628504 120.07930234 355.26719397 F 58 57 56 1.316752578837 115.75442310 181.98159044 F 51 50 15 1.316937828495 120.06739119 4.75464386 F 52 51 50 1.316689254104 115.77797519 177.92109303 N 53 52 51 1.478789398190 124.36134917 179.58533343 F 54 53 52 1.322163878541 121.62990481 181.37451369 F 55 54 53 1.316140046262 117.95284148 177.80681385 F 46 44 18 1.316839867037 120.08970009 355.56401118 F 47 46 44 1.316830703511 115.75952231 181.85451707 N 48 47 46 1.478781450776 124.34863170 180.37358552 F 49 45 44 1.322132016387 116.66474730 180.30292257 F 45 44 18 1.316336462293 120.34685184 3.99103494 F 43 38 21 1.316812299488 120.07225575 4.39731343 N 41 40 39 1.478766155057 118.92171149 181.37793042 F 42 41 40 1.316775327829 123.63706480 179.95612911 F 39 38 21 1.316348070993 120.34490211 356.05987663 F 40 39 38 1.322139021640 116.64801821 179.59757013 C 69 53 52 1.499656684433 114.39630817 356.93707704 C 69 53 52 1.504401031544 109.69161705 237.88169445 C 69 53 52 1.502080601787 108.87665262 116.49842423 H 82 69 53 1.095484932954 109.46192230 299.59203250 H 82 69 53 1.097258966431 106.28767619 180.81175072 H 82 69 53 1.094592170555 109.66847998 62.11298724 H 83 69 53 1.097581695947 107.98407652 61.21975038 H 83 69 53 1.094026977883 110.11877926 300.08841265 H 83 69 53 1.098190817440 107.45767074 180.31309979 C 78 41 40 1.499568634645 114.38169579 177.72722414 C 78 41 40 1.504410791780 109.63297659 58.67569984 C 78 41 40 1.502196867862 108.94717434 297.29706008 H 92 78 41 1.097621602440 107.98829532 61.02791715 H 92 78 41 1.094161531044 110.10249897 299.92713814 H 92 78 41 1.098177266166 107.45799974 180.14387873 H 93 78 41 1.098020878957 107.96414200 297.88867853 H 93 78 41 1.098768793132 107.73244240 178.48904072 H 93 78 41 1.095168652229 109.80729218 58.65503944 H 91 78 41 1.095437090617 109.47210977 299.53371353 H 91 78 41 1.097216488923 106.29571281 180.78049510 H 91 78 41 1.094602731280 109.65157419 62.05265795 C 74 48 47 1.499534537371 114.37701645 2.70317157 C 74 48 47 1.502255616500 108.99628455 243.12384800 C 74 48 47 1.504272636889 109.61103862 121.75004806 H 105 74 48 1.097716720405 108.00499683 299.24047718 H 105 74 48 1.098215766701 107.46704548 180.14062222 H 105 74 48 1.094115865034 110.08751372 60.34231575 H 104 74 48 1.097990471169 107.96566786 62.25627265 H 104 74 48 1.095211660506 109.83915984 301.48174836 H 104 74 48 1.098740644562 107.71767340 181.59663611 H 103 74 48 1.094628225012 109.64577008 298.03135823 H 103 74 48 1.097291484554 106.28886726 179.33120139 H 103 74 48 1.095442190544 109.48027741 60.54772382 H 84 69 53 1.098100127046 107.98341892 298.18712235 H 84 69 53 1.098637860680 107.74631382 178.81402093 H 84 69 53 1.095207652998 109.81456066 58.93172148 C 63 59 58 1.499543368253 114.39865963 2.71459286 C 63 59 58 1.502178678194 108.96636239 243.13774130 C 63 59 58 1.504430776366 109.60475871 121.76900320 H 118 63 59 1.094614586763 109.64687031 297.98379400 H 118 63 59 1.097242944489 106.28790812 179.26404262 H 118 63 59 1.095449843099 109.48378955 60.50647068 H 119 63 59 1.098000169697 107.96559398 62.07358662 H 119 63 59 1.095142711881 109.81932419 301.30232510 H 119 63 59 1.098788409774 107.72602821 181.47099602 H 120 63 59 1.097603296603 107.99039528 298.98914024 H 120 63 59 1.098136981979 107.45684191 179.87036177 H 120 63 59 1.094210734363 110.10014624 60.09197907 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.464815659777 0.00000000 0.00000000 H 2 1 0 1.822965586510 110.77248893 0.00000000 N 1 2 3 3.815685958915 89.77086407 357.20159289 N 1 2 3 3.823662210763 91.84399875 267.13280687 N 1 2 3 3.810806517245 87.23045922 177.07417969 N 1 2 3 3.829157448001 91.38168365 87.06144282 O 1 2 3 3.460512093846 178.41151385 219.24162416 H 8 1 2 1.840440036237 109.83990157 229.05892094 C 4 1 2 2.576962091795 126.78798481 92.28008112 C 4 1 2 2.577029960562 126.50619039 267.06725566 C 10 4 1 2.635811195268 126.16829636 359.60010991 C 7 1 2 2.578182441366 126.89193213 269.41976396 C 7 1 2 2.578329837135 126.60960753 86.97307139 C 14 7 1 2.632970656454 125.88604696 0.21278005 C 6 1 2 2.572266923288 126.72618406 269.15580893 C 6 1 2 2.572548991934 126.57187513 92.55549831 C 17 6 1 2.635642104820 126.21888470 0.36552675 C 5 1 2 2.573280570729 126.65247579 271.28368597 C 5 1 2 2.573189258750 126.81140437 91.28605734 C 20 5 1 2.632740654717 125.85709955 358.83186064 C 11 4 1 2.710395434228 109.89331435 182.85241350 C 22 11 4 2.563154574408 106.82623064 0.93386618 C 13 7 1 2.710159580471 110.00154927 178.75985142 C 24 13 7 2.565948166469 106.76369646 359.47736224 C 16 6 1 2.712745966621 109.93171788 181.71800252 C 26 16 6 2.562286573454 106.74290390 0.74107627 C 19 5 1 2.712838281672 110.01408551 180.27557014 C 28 19 5 2.564874502815 106.72032991 359.81926525 H 22 11 4 2.055842588227 125.72377165 179.83655757 H 23 22 11 2.055746804864 127.45822175 178.84229745 H 24 13 7 2.057413313006 125.37759209 180.49189965 H 25 24 13 2.057385398636 127.81761683 181.02251230 H 26 16 6 2.055798303567 125.78811125 179.63272570 H 27 26 16 2.055834054589 127.46453895 178.91177339 H 28 19 5 2.057366668866 125.41920915 180.68925332 H 29 28 19 2.057376421380 127.86009835 180.88608087 C 21 20 5 2.801028394250 118.87402776 177.48542354 C 38 21 20 2.627126504803 122.08614412 105.25302847 C 39 38 21 2.624860663592 121.69578252 175.14380569 C 40 39 38 2.652509414338 121.70574002 359.12810894 C 41 40 39 2.646684848407 116.71550735 1.75187643 C 38 21 20 2.623360668156 121.20566140 281.23795301 C 18 17 6 2.801188173868 116.60494061 176.96111613 C 44 18 17 2.627316018366 122.05898725 76.89354113 C 44 18 17 2.623213377355 121.23060810 260.95767163 C 46 44 18 2.636201660328 122.64759752 174.10421440 C 47 46 44 2.646575065032 120.60298077 1.14936140 C 45 44 18 2.624767223128 121.69798263 184.96785425 C 15 14 7 2.800934073192 118.96386222 177.51638594 C 50 15 14 2.623249589429 121.23511456 280.98083250 C 51 50 15 2.636403392241 122.62642077 186.44531667 C 52 51 50 2.646712386453 120.60595592 358.66878393 C 53 52 51 2.652623983375 116.72567164 359.18184473 C 54 53 52 2.624773004265 121.67968282 2.00931212 C 12 10 4 2.800865570443 116.52125661 177.60843758 C 56 12 10 2.623354066632 121.25585877 260.77584318 C 57 56 12 2.636390611053 122.64044184 173.66033325 C 58 57 56 2.646705768735 120.60508258 1.27909885 C 59 58 57 2.652495548424 116.71288842 0.76693709 C 60 59 58 2.624698514918 121.70103952 358.16530625 F 61 60 59 2.487555703594 117.94347826 181.90049212 N 59 58 57 2.794435326469 124.38878817 180.45016132 F 60 59 58 2.498427455658 121.64347618 178.74885088 F 57 56 12 2.488498385511 120.07930234 355.26719397 F 58 57 56 2.488301760137 115.75442310 181.98159044 F 51 50 15 2.488651831257 120.06739119 4.75464386 F 52 51 50 2.488182093734 115.77797519 177.92109303 N 53 52 51 2.794506972326 124.36134917 179.58533343 F 54 53 52 2.498527634606 121.62990481 181.37451369 F 55 54 53 2.487144241323 117.95284148 177.80681385 F 46 44 18 2.488466710928 120.08970009 355.56401118 F 47 46 44 2.488449394374 115.75952231 181.85451707 N 48 47 46 2.794491953890 124.34863170 180.37358552 F 49 45 44 2.498467423860 116.66474730 180.30292257 F 45 44 18 2.487515413829 120.34685184 3.99103494 F 43 38 21 2.488414615811 120.07225575 4.39731343 N 41 40 39 2.794463049170 118.92171149 181.37793042 F 42 41 40 2.488344749501 123.63706480 179.95612911 F 39 38 21 2.487537351092 120.34490211 356.05987663 F 40 39 38 2.498480661870 116.64801821 179.59757013 C 69 53 52 2.833940428484 114.39630817 356.93707704 C 69 53 52 2.842905945206 109.69161705 237.88169445 C 69 53 52 2.838520968454 108.87665262 116.49842423 H 82 69 53 2.070166507121 109.46192230 299.59203250 H 82 69 53 2.073518944543 106.28767619 180.81175072 H 82 69 53 2.068479430683 109.66847998 62.11298724 H 83 69 53 2.074128814945 107.98407652 61.21975038 H 83 69 53 2.067411371321 110.11877926 300.08841265 H 83 69 53 2.075279887748 107.45767074 180.31309979 C 78 41 40 2.833774038496 114.38169579 177.72722414 C 78 41 40 2.842924389380 109.63297659 58.67569984 C 78 41 40 2.838740679494 108.94717434 297.29706008 H 92 78 41 2.074204227287 107.98829532 61.02791715 H 92 78 41 2.067665639945 110.10249897 299.92713814 H 92 78 41 2.075254279553 107.45799974 180.14387873 H 93 78 41 2.074958750557 107.96414200 297.88867853 H 93 78 41 2.076372103519 107.73244240 178.48904072 H 93 78 41 2.069568823169 109.80729218 58.65503944 H 91 78 41 2.070076098206 109.47210977 299.53371353 H 91 78 41 2.073438673687 106.29571281 180.78049510 H 91 78 41 2.068499387562 109.65157419 62.05265795 C 74 48 47 2.833709603988 114.37701645 2.70317157 C 74 48 47 2.838851698330 108.99628455 243.12384800 C 74 48 47 2.842663314472 109.61103862 121.75004806 H 105 74 48 2.074383974192 108.00499683 299.24047718 H 105 74 48 2.075327035019 107.46704548 180.14062222 H 105 74 48 2.067579343693 110.08751372 60.34231575 H 104 74 48 2.074901288164 107.96566786 62.25627265 H 104 74 48 2.069650097034 109.83915984 301.48174836 H 104 74 48 2.076318910430 107.71767340 181.59663611 H 103 74 48 2.068547563733 109.64577008 298.03135823 H 103 74 48 2.073580394890 106.28886726 179.33120139 H 103 74 48 2.070085735672 109.48027741 60.54772382 H 84 69 53 2.075108507741 107.98341892 298.18712235 H 84 69 53 2.076124677042 107.74631382 178.81402093 H 84 69 53 2.069642523941 109.81456066 58.93172148 C 63 59 58 2.833726291935 114.39865963 2.71459286 C 63 59 58 2.838706306003 108.96636239 243.13774130 C 63 59 58 2.842962154774 109.60475871 121.76900320 H 118 63 59 2.068521791177 109.64687031 297.98379400 H 118 63 59 2.073488667461 106.28790812 179.26404262 H 118 63 59 2.070100196903 109.48378955 60.50647068 H 119 63 59 2.074919615726 107.96559398 62.07358662 H 119 63 59 2.069519803014 109.81932419 301.30232510 H 119 63 59 2.076409173600 107.72602821 181.47099602 H 120 63 59 2.074169634269 107.99039528 298.98914024 H 120 63 59 2.075178153470 107.45684191 179.87036177 H 120 63 59 2.067758620742 110.10014624 60.09197907 --------------------- 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 H : 4s contracted to 2s pattern {31} Group 6 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} 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 8H basis set group => 5 Atom 9C basis set group => 6 Atom 10C basis set group => 6 Atom 11C basis set group => 6 Atom 12C basis set group => 6 Atom 13C basis set group => 6 Atom 14C basis set group => 6 Atom 15C basis set group => 6 Atom 16C basis set group => 6 Atom 17C basis set group => 6 Atom 18C basis set group => 6 Atom 19C basis set group => 6 Atom 20C basis set group => 6 Atom 21C basis set group => 6 Atom 22C basis set group => 6 Atom 23C basis set group => 6 Atom 24C basis set group => 6 Atom 25C basis set group => 6 Atom 26C basis set group => 6 Atom 27C basis set group => 6 Atom 28C basis set group => 6 Atom 29H basis set group => 5 Atom 30H basis set group => 5 Atom 31H basis set group => 5 Atom 32H basis set group => 5 Atom 33H basis set group => 5 Atom 34H basis set group => 5 Atom 35H basis set group => 5 Atom 36H basis set group => 5 Atom 37C basis set group => 6 Atom 38C basis set group => 6 Atom 39C basis set group => 6 Atom 40C basis set group => 6 Atom 41C basis set group => 6 Atom 42C basis set group => 6 Atom 43C basis set group => 6 Atom 44C basis set group => 6 Atom 45C basis set group => 6 Atom 46C basis set group => 6 Atom 47C basis set group => 6 Atom 48C basis set group => 6 Atom 49C basis set group => 6 Atom 50C basis set group => 6 Atom 51C basis set group => 6 Atom 52C basis set group => 6 Atom 53C basis set group => 6 Atom 54C basis set group => 6 Atom 55C basis set group => 6 Atom 56C basis set group => 6 Atom 57C basis set group => 6 Atom 58C basis set group => 6 Atom 59C basis set group => 6 Atom 60C basis set group => 6 Atom 61F basis set group => 7 Atom 62N basis set group => 8 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 67F basis set group => 7 Atom 68N basis set group => 8 Atom 69F basis set group => 7 Atom 70F basis set group => 7 Atom 71F basis set group => 7 Atom 72F basis set group => 7 Atom 73N basis set group => 8 Atom 74F basis set group => 7 Atom 75F basis set group => 7 Atom 76F basis set group => 7 Atom 77N basis set group => 8 Atom 78F basis set group => 7 Atom 79F basis set group => 7 Atom 80F basis set group => 7 Atom 81C basis set group => 6 Atom 82C basis set group => 6 Atom 83C basis set group => 6 Atom 84H basis set group => 5 Atom 85H basis set group => 5 Atom 86H basis set group => 5 Atom 87H basis set group => 5 Atom 88H basis set group => 5 Atom 89H basis set group => 5 Atom 90C basis set group => 6 Atom 91C basis set group => 6 Atom 92C basis set group => 6 Atom 93H basis set group => 5 Atom 94H basis set group => 5 Atom 95H basis set group => 5 Atom 96H basis set group => 5 Atom 97H basis set group => 5 Atom 98H basis set group => 5 Atom 99H basis set group => 5 Atom 100H basis set group => 5 Atom 101H basis set group => 5 Atom 102C basis set group => 6 Atom 103C basis set group => 6 Atom 104C basis set group => 6 Atom 105H basis set group => 5 Atom 106H basis set group => 5 Atom 107H basis set group => 5 Atom 108H basis set group => 5 Atom 109H basis set group => 5 Atom 110H basis set group => 5 Atom 111H basis set group => 5 Atom 112H basis set group => 5 Atom 113H basis set group => 5 Atom 114H basis set group => 5 Atom 115H basis set group => 5 Atom 116H basis set group => 5 Atom 117C basis set group => 6 Atom 118C basis set group => 6 Atom 119C basis set group => 6 Atom 120H basis set group => 5 Atom 121H basis set group => 5 Atom 122H basis set group => 5 Atom 123H basis set group => 5 Atom 124H basis set group => 5 Atom 125H basis set group => 5 Atom 126H basis set group => 5 Atom 127H basis set group => 5 Atom 128H basis set group => 5 ------------------------------- 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 8H basis set group => 3 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 28C basis set group => 5 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 36H basis set group => 3 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 60C basis set group => 5 Atom 61F basis set group => 6 Atom 62N basis set group => 4 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 67F basis set group => 6 Atom 68N basis set group => 4 Atom 69F basis set group => 6 Atom 70F basis set group => 6 Atom 71F basis set group => 6 Atom 72F basis set group => 6 Atom 73N basis set group => 4 Atom 74F basis set group => 6 Atom 75F basis set group => 6 Atom 76F basis set group => 6 Atom 77N basis set group => 4 Atom 78F basis set group => 6 Atom 79F basis set group => 6 Atom 80F basis set group => 6 Atom 81C basis set group => 5 Atom 82C basis set group => 5 Atom 83C basis set group => 5 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 89H basis set group => 3 Atom 90C basis set group => 5 Atom 91C basis set group => 5 Atom 92C basis set group => 5 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 101H basis set group => 3 Atom 102C basis set group => 5 Atom 103C basis set group => 5 Atom 104C basis set group => 5 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 116H basis set group => 3 Atom 117C basis set group => 5 Atom 118C basis set group => 5 Atom 119C basis set group => 5 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 Atom 128H 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 ... 1257 # of primitive gaussian functions ... 2399 # of contracted shells ... 634 # of contracted basis functions ... 1410 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 2371 # of primitive gaussian functions ... 6583 # of contracted shells ... 1483 # of contracted aux-basis functions ... 4613 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 ( 0.017 sec) 71185 of 201295 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.015 sec) Storage of shell pair data ... done ( 0.012 sec) Shell pair data done in ( 0.045 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 5.323 sec ( 0.089 min) One electron matrix time ... 1.485 sec ( 0.025 min) = 27.9% Schwartz matrix evaluation time ... 1.436 sec ( 0.024 min) = 27.0% Two index repulsion integral time ... 0.699 sec ( 0.012 min) = 13.1% Cholesky decomposition of V ... 1.624 sec ( 0.027 min) = 30.5% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 4613 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 018_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 4 Multiplicity Mult .... 4 Number of Electrons NEL .... 619 Basis Dimension Dim .... 1410 Nuclear Repulsion ENuc .... 16293.6558933328 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 ... 1.003e-04 Time for diagonalization ... 0.604 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.372 sec Total time needed ... 0.986 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 018_Opt_OH+.gbw 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) ... 177060 ( 0.0 sec) # of grid points (after weights+screening) ... 152180 ( 0.8 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 ... 152180 Total number of batches ... 2448 Average number of points per batch ... 62 Average number of grid points per atom ... 1180 Average number of shells per batch ... 198.40 (31.29%) Average number of basis functions per batch ... 471.83 (33.46%) Average number of large shells per batch ... 119.60 (60.28%) Average number of large basis fcns per batch ... 294.33 (62.38%) Maximum spatial batch extension ... 15.95, 23.19, 14.52 au Average spatial batch extension ... 0.13, 0.14, 0.15 au Time for grid setup = 1.313 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) ... 63234 ( 0.0 sec) # of grid points (after weights+screening) ... 55415 ( 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 ... 55415 Total number of batches ... 926 Average number of points per batch ... 59 Average number of grid points per atom ... 430 Average number of shells per batch ... 213.88 (33.74%) Average number of basis functions per batch ... 510.29 (36.19%) Average number of large shells per batch ... 129.17 (60.39%) Average number of large basis fcns per batch ... 320.86 (62.88%) Maximum spatial batch extension ... 13.20, 20.72, 13.96 au Average spatial batch extension ... 0.18, 0.18, 0.21 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) ... 79250 ( 0.0 sec) # of grid points (after weights+screening) ... 69072 ( 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 ... 69072 Total number of batches ... 1142 Average number of points per batch ... 60 Average number of grid points per atom ... 535 Average number of shells per batch ... 212.41 (33.50%) Average number of basis functions per batch ... 506.16 (35.90%) Average number of large shells per batch ... 126.74 (59.67%) Average number of large basis fcns per batch ... 313.62 (61.96%) Maximum spatial batch extension ... 11.44, 19.51, 15.41 au Average spatial batch extension ... 0.17, 0.18, 0.20 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 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) ... 153264 ( 0.0 sec) # of grid points (after weights+screening) ... 132214 ( 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 ... 132214 Total number of batches ... 2118 Average number of points per batch ... 62 Average number of grid points per atom ... 1025 Average number of shells per batch ... 200.19 (31.58%) Average number of basis functions per batch ... 476.40 (33.79%) Average number of large shells per batch ... 120.84 (60.37%) Average number of large basis fcns per batch ... 296.96 (62.34%) Maximum spatial batch extension ... 15.31, 22.15, 16.73 au Average spatial batch extension ... 0.14, 0.15, 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 = 4.235 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 ... 5190 GEPOL Volume ... 8055.1687 GEPOL Surface-area ... 3393.4985 Calculating surface distance matrix ... done! ( 0.6s) Performing Cholesky decomposition & store ... done! ( 1.8s) Overall time for CPCM initialization ... 3.0s -------------- 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 -5486.82909265 -5486.8290926483 0.000003 0.000003 0.000002 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 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) ... 676132 ( 0.0 sec) # of grid points (after weights+screening) ... 563619 ( 2.7 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 ... 563619 Total number of batches ... 8875 Average number of points per batch ... 63 Average number of grid points per atom ... 4369 Average number of shells per batch ... 181.97 (28.70%) Average number of basis functions per batch ... 430.40 (30.52%) Average number of large shells per batch ... 109.47 (60.16%) Average number of large basis fcns per batch ... 266.07 (61.82%) Maximum spatial batch extension ... 13.43, 16.88, 18.51 au Average spatial batch extension ... 0.09, 0.09, 0.10 au Final grid set up in 6.0 sec Final integration ... done ( 3.1 sec) Change in XC energy ... 0.003246578 Integrated number of electrons ... 619.002409508 Previous integrated no of electrons ... 619.049388769 Old exchange energy = -68.042915840 Eh New exchange energy = -68.041519553 Eh Exchange energy change after final integration = 0.001396287 Eh Total energy after final integration = -5486.824449783 Eh Final COS-X integration done in = 56.577 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -5486.82444978 Eh -149304.08375 eV Components: Nuclear Repulsion : 16293.65589333 Eh 443372.91750 eV Electronic Energy : -21780.48034312 Eh -592677.00125 eV One Electron Energy: -39867.57719738 Eh -1084851.92835 eV Two Electron Energy: 18087.09685426 Eh 492174.92709 eV CPCM Dielectric : -0.59220202 Eh -16.11464 eV Virial components: Potential Energy : -10944.19478930 Eh -297806.68042 eV Kinetic Energy : 5457.37033952 Eh 148502.59666 eV Virial Ratio : 2.00539713 DFT components: N(Alpha) : 311.001206462530 electrons N(Beta) : 308.001203045305 electrons N(Total) : 619.002409507835 electrons E(X) : -509.917501513814 Eh E(C) : -25.964732648530 Eh E(XC) : -535.882234162343 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -4.03026758 Charge-correction : 0.00689991 Eh 0.18776 eV Free-energy (cav+disp) : 0.01234817 Eh 0.33601 eV Corrected G(solv) : -5486.80520171 Eh -149303.55998 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 7.8217e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.7748e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.5819e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.4565e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.6369e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (018_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (018_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (018_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 : 3.820501 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.070501 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -234.916698 -6392.4083 1 1.0000 -27.285371 -742.4727 2 1.0000 -24.548823 -668.0074 3 1.0000 -24.548755 -668.0056 4 1.0000 -24.548614 -668.0017 5 1.0000 -24.548459 -667.9975 6 1.0000 -24.543002 -667.8490 7 1.0000 -24.542897 -667.8462 8 1.0000 -24.542746 -667.8421 9 1.0000 -24.542653 -667.8395 10 1.0000 -24.535800 -667.6531 11 1.0000 -24.535692 -667.6501 12 1.0000 -24.535629 -667.6484 13 1.0000 -24.535417 -667.6426 14 1.0000 -24.535245 -667.6380 15 1.0000 -24.535226 -667.6374 16 1.0000 -24.534965 -667.6303 17 1.0000 -24.534796 -667.6257 18 1.0000 -23.403427 -636.8396 19 1.0000 -23.403398 -636.8388 20 1.0000 -23.399206 -636.7248 21 1.0000 -18.935823 -515.2699 22 1.0000 -18.932548 -515.1808 23 1.0000 -14.350530 -390.4978 24 1.0000 -14.350325 -390.4922 25 1.0000 -14.350222 -390.4894 26 1.0000 -14.350171 -390.4880 27 1.0000 -14.211292 -386.7089 28 1.0000 -14.211102 -386.7037 29 1.0000 -14.208817 -386.6416 30 1.0000 -14.208516 -386.6334 31 1.0000 -10.192804 -277.3603 32 1.0000 -10.192665 -277.3565 33 1.0000 -10.192502 -277.3521 34 1.0000 -10.192333 -277.3475 35 1.0000 -10.190750 -277.3044 36 1.0000 -10.190619 -277.3009 37 1.0000 -10.190475 -277.2969 38 1.0000 -10.190321 -277.2927 39 1.0000 -10.183077 -277.0956 40 1.0000 -10.183074 -277.0955 41 1.0000 -10.182893 -277.0906 42 1.0000 -10.182717 -277.0858 43 1.0000 -10.182712 -277.0857 44 1.0000 -10.182674 -277.0846 45 1.0000 -10.182450 -277.0785 46 1.0000 -10.182254 -277.0732 47 1.0000 -10.165962 -276.6299 48 1.0000 -10.165853 -276.6269 49 1.0000 -10.165687 -276.6224 50 1.0000 -10.165552 -276.6187 51 1.0000 -10.123229 -275.4671 52 1.0000 -10.122979 -275.4603 53 1.0000 -10.122942 -275.4593 54 1.0000 -10.122809 -275.4556 55 1.0000 -10.122134 -275.4373 56 1.0000 -10.121866 -275.4300 57 1.0000 -10.121726 -275.4262 58 1.0000 -10.121529 -275.4208 59 1.0000 -10.121314 -275.4150 60 1.0000 -10.121257 -275.4134 61 1.0000 -10.121061 -275.4081 62 1.0000 -10.120850 -275.4023 63 1.0000 -10.111751 -275.1547 64 1.0000 -10.111396 -275.1451 65 1.0000 -10.111245 -275.1410 66 1.0000 -10.110901 -275.1316 67 1.0000 -10.109766 -275.1007 68 1.0000 -10.109415 -275.0912 69 1.0000 -10.109360 -275.0897 70 1.0000 -10.109326 -275.0888 71 1.0000 -10.109280 -275.0875 72 1.0000 -10.109159 -275.0842 73 1.0000 -10.109062 -275.0816 74 1.0000 -10.109024 -275.0805 75 1.0000 -10.108957 -275.0787 76 1.0000 -10.108895 -275.0770 77 1.0000 -10.108845 -275.0757 78 1.0000 -10.108744 -275.0729 79 1.0000 -10.075062 -274.1564 80 1.0000 -10.074892 -274.1517 81 1.0000 -10.074544 -274.1423 82 1.0000 -10.074370 -274.1376 83 1.0000 -10.074237 -274.1339 84 1.0000 -10.074175 -274.1322 85 1.0000 -10.073716 -274.1197 86 1.0000 -10.073653 -274.1180 87 1.0000 -3.265421 -88.8566 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1358 0.0000 5.102466 138.8452 1359 0.0000 5.115952 139.2121 1360 0.0000 5.116934 139.2389 1361 0.0000 5.130504 139.6081 1362 0.0000 5.138918 139.8371 1363 0.0000 5.140536 139.8811 1364 0.0000 5.166804 140.5959 1365 0.0000 5.170355 140.6925 1366 0.0000 5.173652 140.7822 1367 0.0000 5.185426 141.1026 1368 0.0000 5.190066 141.2289 1369 0.0000 5.287611 143.8832 1370 0.0000 5.291853 143.9986 1371 0.0000 5.315683 144.6471 1372 0.0000 5.348238 145.5330 1373 0.0000 5.362485 145.9206 1374 0.0000 5.429744 147.7508 1375 0.0000 5.433233 147.8458 1376 0.0000 5.461396 148.6122 1377 0.0000 6.166863 167.8089 1378 0.0000 6.198765 168.6770 1379 0.0000 6.365294 173.2085 1380 0.0000 6.388513 173.8403 1381 0.0000 6.426834 174.8830 1382 0.0000 6.448655 175.4768 1383 0.0000 6.494061 176.7124 1384 0.0000 6.564772 178.6365 1385 0.0000 6.603841 179.6996 1386 0.0000 6.751994 183.7311 1387 0.0000 6.959480 189.3771 1388 0.0000 7.009651 190.7423 1389 0.0000 7.011521 190.7932 1390 0.0000 7.024189 191.1379 1391 0.0000 7.047178 191.7635 1392 0.0000 7.153164 194.6475 1393 0.0000 7.190586 195.6658 1394 0.0000 7.237545 196.9436 1395 0.0000 7.260470 197.5674 1396 0.0000 7.599675 206.7977 1397 0.0000 7.865129 214.0210 1398 0.0000 7.974871 217.0073 1399 0.0000 8.047984 218.9968 1400 0.0000 8.054591 219.1766 1401 0.0000 8.354637 227.3412 1402 0.0000 8.366397 227.6612 1403 0.0000 8.560622 232.9464 1404 0.0000 31.904646 868.1696 1405 0.0000 31.915114 868.4544 1406 0.0000 31.920169 868.5919 1407 0.0000 31.994428 870.6126 1408 0.0000 43.544173 1184.8972 1409 0.0000 43.831321 1192.7109 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Mn: -0.096151 3.063775 1 O : -0.529273 0.089034 2 H : 0.338024 0.005738 3 N : -0.365782 -0.073298 4 N : -0.306638 -0.076752 5 N : -0.311553 -0.075846 6 N : -0.379055 -0.073413 7 O : -0.481065 0.088452 8 H : 0.361181 0.006091 9 C : 0.268451 0.005336 10 C : 0.271039 0.006500 11 C : 0.040461 -0.003913 12 C : 0.266314 0.005241 13 C : 0.267710 0.006210 14 C : 0.037821 -0.005472 15 C : 0.264247 0.007000 16 C : 0.265825 0.007889 17 C : 0.036461 -0.007244 18 C : 0.256555 0.007746 19 C : 0.256455 0.007036 20 C : 0.039244 -0.005773 21 C : -0.093833 0.001555 22 C : -0.093717 0.002112 23 C : -0.096060 0.001960 24 C : -0.096997 0.001523 25 C : -0.093125 0.002668 26 C : -0.095410 0.002305 27 C : -0.097072 0.002338 28 C : -0.096669 0.002668 29 H : 0.115307 -0.000330 30 H : 0.115961 -0.000368 31 H : 0.114986 -0.000374 32 H : 0.115267 -0.000342 33 H : 0.113691 -0.000402 34 H : 0.115462 -0.000375 35 H : 0.114423 -0.000387 36 H : 0.114412 -0.000413 37 C : -0.372822 0.000451 38 C : 0.280579 -0.000048 39 C : 0.246543 0.000022 40 C : -0.023851 -0.000020 41 C : 0.249407 0.000028 42 C : 0.287382 -0.000058 43 C : -0.371816 0.000488 44 C : 0.280141 -0.000072 45 C : 0.287908 -0.000077 46 C : 0.249067 0.000036 47 C : -0.024096 -0.000035 48 C : 0.246385 0.000034 49 C : -0.371792 0.000446 50 C : 0.289225 -0.000053 51 C : 0.249967 0.000022 52 C : -0.028026 -0.000019 53 C : 0.247135 0.000023 54 C : 0.279935 -0.000050 55 C : -0.371222 0.000404 56 C : 0.288614 -0.000026 57 C : 0.248993 0.000015 58 C : -0.023528 -0.000002 59 C : 0.246031 0.000011 60 C : 0.279986 -0.000025 61 F : -0.143733 0.000001 62 N : -0.373942 -0.000000 63 F : -0.145552 0.000002 64 F : -0.144307 0.000003 65 F : -0.143705 0.000002 66 F : -0.144424 0.000005 67 F : -0.143585 0.000001 68 N : -0.373498 0.000001 69 F : -0.145426 0.000002 70 F : -0.143422 -0.000001 71 F : -0.144389 0.000004 72 F : -0.143833 0.000001 73 N : -0.373747 0.000002 74 F : -0.145655 0.000001 75 F : -0.143786 0.000001 76 F : -0.144328 0.000002 77 N : -0.374095 0.000001 78 F : -0.143719 0.000001 79 F : -0.143764 0.000003 80 F : -0.145624 0.000001 81 C : -0.220890 0.000000 82 C : -0.225262 -0.000000 83 C : -0.227441 -0.000000 84 H : 0.197154 -0.000000 85 H : 0.197877 -0.000000 86 H : 0.197741 -0.000000 87 H : 0.197325 -0.000000 88 H : 0.204465 0.000000 89 H : 0.196451 -0.000000 90 C : -0.219570 -0.000000 91 C : -0.224741 -0.000000 92 C : -0.227890 -0.000000 93 H : 0.197056 -0.000000 94 H : 0.204063 0.000000 95 H : 0.196559 -0.000000 96 H : 0.198379 -0.000000 97 H : 0.199650 -0.000000 98 H : 0.204549 0.000000 99 H : 0.196667 0.000000 100 H : 0.197279 -0.000000 101 H : 0.197460 -0.000000 102 C : -0.220018 -0.000000 103 C : -0.227821 -0.000000 104 C : -0.225278 -0.000001 105 H : 0.197406 -0.000000 106 H : 0.196440 -0.000000 107 H : 0.204205 0.000000 108 H : 0.198010 0.000000 109 H : 0.204610 0.000000 110 H : 0.199650 -0.000000 111 H : 0.197445 -0.000000 112 H : 0.197644 0.000000 113 H : 0.196645 -0.000000 114 H : 0.197932 0.000000 115 H : 0.199791 -0.000000 116 H : 0.204473 0.000000 117 C : -0.219832 0.000000 118 C : -0.227658 0.000000 119 C : -0.225185 0.000000 120 H : 0.197484 -0.000000 121 H : 0.197457 -0.000000 122 H : 0.196718 0.000000 123 H : 0.198340 -0.000000 124 H : 0.204335 0.000000 125 H : 0.199740 0.000000 126 H : 0.197203 -0.000000 127 H : 0.196616 -0.000000 128 H : 0.204261 0.000000 Sum of atomic charges : 4.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Mns : 6.847388 s : 6.847388 pz : 4.210741 p : 12.879709 px : 4.321064 py : 4.347904 dz2 : 0.951151 d : 5.340363 dxz : 1.231095 dyz : 1.253762 dx2y2 : 0.923941 dxy : 0.980414 f0 : 0.009094 f : 0.028469 f+1 : 0.005571 f-1 : 0.005612 f+2 : 0.001535 f-2 : 0.000032 f+3 : 0.003339 f-3 : 0.003286 g0 : 0.000059 g : 0.000222 g+1 : 0.000041 g-1 : 0.000042 g+2 : 0.000025 g-2 : 0.000002 g+3 : 0.000006 g-3 : 0.000005 g+4 : 0.000034 g-4 : 0.000008 1 O s : 3.786458 s : 3.786458 pz : 1.514559 p : 4.724383 px : 1.448022 py : 1.761802 dz2 : 0.004283 d : 0.017365 dxz : 0.004295 dyz : 0.001590 dx2y2 : 0.005836 dxy : 0.001360 f0 : 0.000240 f : 0.001067 f+1 : 0.000081 f-1 : 0.000118 f+2 : 0.000265 f-2 : 0.000026 f+3 : 0.000272 f-3 : 0.000063 2 H s : 0.613521 s : 0.613521 pz : 0.014394 p : 0.048455 px : 0.018622 py : 0.015439 3 N s : 3.634439 s : 3.634439 pz : 1.421958 p : 3.663709 px : 1.101544 py : 1.140207 dz2 : 0.005169 d : 0.063271 dxz : 0.012325 dyz : 0.014432 dx2y2 : 0.016639 dxy : 0.014707 f0 : 0.000941 f : 0.004363 f+1 : 0.000559 f-1 : 0.000565 f+2 : 0.000118 f-2 : 0.000631 f+3 : 0.000613 f-3 : 0.000935 4 N s : 3.615688 s : 3.615688 pz : 1.402628 p : 3.623972 px : 1.133747 py : 1.087597 dz2 : 0.004946 d : 0.062561 dxz : 0.014180 dyz : 0.012139 dx2y2 : 0.016655 dxy : 0.014641 f0 : 0.000972 f : 0.004416 f+1 : 0.000578 f-1 : 0.000562 f+2 : 0.000114 f-2 : 0.000630 f+3 : 0.000945 f-3 : 0.000614 5 N s : 3.622260 s : 3.622260 pz : 1.401083 p : 3.621878 px : 1.090455 py : 1.130340 dz2 : 0.004999 d : 0.062978 dxz : 0.012250 dyz : 0.014232 dx2y2 : 0.016771 dxy : 0.014725 f0 : 0.000977 f : 0.004437 f+1 : 0.000567 f-1 : 0.000579 f+2 : 0.000116 f-2 : 0.000633 f+3 : 0.000620 f-3 : 0.000945 6 N s : 3.642718 s : 3.642718 pz : 1.423058 p : 3.669175 px : 1.144951 py : 1.101167 dz2 : 0.005091 d : 0.062823 dxz : 0.014392 dyz : 0.012140 dx2y2 : 0.016613 dxy : 0.014588 f0 : 0.000938 f : 0.004338 f+1 : 0.000563 f-1 : 0.000555 f+2 : 0.000115 f-2 : 0.000628 f+3 : 0.000934 f-3 : 0.000606 7 O s : 3.731053 s : 3.731053 pz : 1.551545 p : 4.727565 px : 1.784125 py : 1.391895 dz2 : 0.004940 d : 0.020933 dxz : 0.001514 dyz : 0.005512 dx2y2 : 0.007283 dxy : 0.001684 f0 : 0.000305 f : 0.001514 f+1 : 0.000118 f-1 : 0.000090 f+2 : 0.000431 f-2 : 0.000022 f+3 : 0.000064 f-3 : 0.000485 8 H s : 0.638819 s : 0.638819 9 C s : 2.956956 s : 2.956956 pz : 0.963975 p : 2.711472 px : 0.855152 py : 0.892344 dz2 : 0.004069 d : 0.063120 dxz : 0.008950 dyz : 0.011406 dx2y2 : 0.017807 dxy : 0.020889 10 C s : 2.955557 s : 2.955557 pz : 0.963579 p : 2.710324 px : 0.854336 py : 0.892409 dz2 : 0.004069 d : 0.063080 dxz : 0.008969 dyz : 0.011353 dx2y2 : 0.017774 dxy : 0.020915 11 C s : 3.146361 s : 3.146361 pz : 1.027390 p : 2.771699 px : 0.865202 py : 0.879106 dz2 : 0.003274 d : 0.041479 dxz : 0.006261 dyz : 0.006011 dx2y2 : 0.013207 dxy : 0.012726 12 C s : 2.963520 s : 2.963520 pz : 0.962942 p : 2.707210 px : 0.897199 py : 0.847069 dz2 : 0.004020 d : 0.062957 dxz : 0.011352 dyz : 0.009008 dx2y2 : 0.017684 dxy : 0.020892 13 C s : 2.962958 s : 2.962958 pz : 0.962658 p : 2.706421 px : 0.899337 py : 0.844426 dz2 : 0.004032 d : 0.062912 dxz : 0.011400 dyz : 0.008926 dx2y2 : 0.017732 dxy : 0.020821 14 C s : 3.148192 s : 3.148192 pz : 1.026046 p : 2.772542 px : 0.864546 py : 0.881950 dz2 : 0.003272 d : 0.041445 dxz : 0.006178 dyz : 0.006054 dx2y2 : 0.013183 dxy : 0.012758 15 C s : 2.956007 s : 2.956007 pz : 0.964559 p : 2.716463 px : 0.860543 py : 0.891362 dz2 : 0.004061 d : 0.063282 dxz : 0.008990 dyz : 0.011364 dx2y2 : 0.017897 dxy : 0.020970 16 C s : 2.955789 s : 2.955789 pz : 0.964264 p : 2.715156 px : 0.858116 py : 0.892776 dz2 : 0.004072 d : 0.063230 dxz : 0.008914 dyz : 0.011401 dx2y2 : 0.017944 dxy : 0.020899 17 C s : 3.148176 s : 3.148176 pz : 1.023824 p : 2.773938 px : 0.869323 py : 0.880791 dz2 : 0.003273 d : 0.041425 dxz : 0.006228 dyz : 0.005984 dx2y2 : 0.013178 dxy : 0.012762 18 C s : 2.963401 s : 2.963401 pz : 0.962773 p : 2.716948 px : 0.900283 py : 0.853893 dz2 : 0.004048 d : 0.063095 dxz : 0.011359 dyz : 0.008960 dx2y2 : 0.017832 dxy : 0.020897 19 C s : 2.965137 s : 2.965137 pz : 0.962742 p : 2.715281 px : 0.899767 py : 0.852771 dz2 : 0.004043 d : 0.063127 dxz : 0.011412 dyz : 0.008930 dx2y2 : 0.017867 dxy : 0.020875 20 C s : 3.146896 s : 3.146896 pz : 1.025133 p : 2.772409 px : 0.870334 py : 0.876942 dz2 : 0.003274 d : 0.041451 dxz : 0.006191 dyz : 0.006051 dx2y2 : 0.013188 dxy : 0.012747 21 C s : 3.319685 s : 3.319685 pz : 0.993577 p : 2.737430 px : 0.883260 py : 0.860593 dz2 : 0.003453 d : 0.036717 dxz : 0.003677 dyz : 0.005919 dx2y2 : 0.010499 dxy : 0.013169 22 C s : 3.319601 s : 3.319601 pz : 0.994207 p : 2.737417 px : 0.884687 py : 0.858524 dz2 : 0.003451 d : 0.036698 dxz : 0.003694 dyz : 0.005891 dx2y2 : 0.010552 dxy : 0.013110 23 C s : 3.323086 s : 3.323086 pz : 0.993275 p : 2.736362 px : 0.860018 py : 0.883069 dz2 : 0.003452 d : 0.036612 dxz : 0.005894 dyz : 0.003668 dx2y2 : 0.010430 dxy : 0.013168 24 C s : 3.323047 s : 3.323047 pz : 0.992799 p : 2.737330 px : 0.858144 py : 0.886387 dz2 : 0.003451 d : 0.036619 dxz : 0.005875 dyz : 0.003694 dx2y2 : 0.010499 dxy : 0.013100 25 C s : 3.319087 s : 3.319087 pz : 0.995557 p : 2.737360 px : 0.881402 py : 0.860401 dz2 : 0.003456 d : 0.036677 dxz : 0.003655 dyz : 0.005905 dx2y2 : 0.010486 dxy : 0.013175 26 C s : 3.320267 s : 3.320267 pz : 0.994325 p : 2.738456 px : 0.885388 py : 0.858743 dz2 : 0.003453 d : 0.036687 dxz : 0.003685 dyz : 0.005892 dx2y2 : 0.010551 dxy : 0.013106 27 C s : 3.323124 s : 3.323124 pz : 0.993843 p : 2.737341 px : 0.859576 py : 0.883922 dz2 : 0.003452 d : 0.036606 dxz : 0.005899 dyz : 0.003658 dx2y2 : 0.010429 dxy : 0.013169 28 C s : 3.323023 s : 3.323023 pz : 0.994269 p : 2.737059 px : 0.857592 py : 0.885198 dz2 : 0.003452 d : 0.036587 dxz : 0.005868 dyz : 0.003677 dx2y2 : 0.010488 dxy : 0.013102 29 H s : 0.884693 s : 0.884693 30 H s : 0.884039 s : 0.884039 31 H s : 0.885014 s : 0.885014 32 H s : 0.884733 s : 0.884733 33 H s : 0.886309 s : 0.886309 34 H s : 0.884538 s : 0.884538 35 H s : 0.885577 s : 0.885577 36 H s : 0.885588 s : 0.885588 37 C s : 3.126760 s : 3.126760 pz : 1.057543 p : 3.204871 px : 1.058673 py : 1.088655 dz2 : 0.007721 d : 0.041192 dxz : 0.011426 dyz : 0.010715 dx2y2 : 0.006332 dxy : 0.004997 38 C s : 3.060684 s : 3.060684 pz : 0.724795 p : 2.572580 px : 0.931301 py : 0.916485 dz2 : 0.026738 d : 0.086157 dxz : 0.020509 dyz : 0.020331 dx2y2 : 0.010083 dxy : 0.008497 39 C s : 3.054645 s : 3.054645 pz : 0.720716 p : 2.615418 px : 0.910132 py : 0.984570 dz2 : 0.023861 d : 0.083394 dxz : 0.021682 dyz : 0.018024 dx2y2 : 0.010954 dxy : 0.008874 40 C s : 3.037718 s : 3.037718 pz : 1.015991 p : 2.938688 px : 0.913635 py : 1.009062 dz2 : 0.010068 d : 0.047446 dxz : 0.010981 dyz : 0.010110 dx2y2 : 0.007442 dxy : 0.008844 41 C s : 3.055449 s : 3.055449 pz : 0.694003 p : 2.609983 px : 0.954986 py : 0.960994 dz2 : 0.026331 d : 0.085161 dxz : 0.021360 dyz : 0.020563 dx2y2 : 0.009306 dxy : 0.007601 42 C s : 3.056706 s : 3.056706 pz : 0.755650 p : 2.570160 px : 0.867192 py : 0.947319 dz2 : 0.024601 d : 0.085752 dxz : 0.022422 dyz : 0.017643 dx2y2 : 0.011133 dxy : 0.009953 43 C s : 3.125580 s : 3.125580 pz : 1.058317 p : 3.205058 px : 1.060094 py : 1.086648 dz2 : 0.007712 d : 0.041178 dxz : 0.011328 dyz : 0.010826 dx2y2 : 0.006340 dxy : 0.004972 44 C s : 3.061025 s : 3.061025 pz : 0.725008 p : 2.572671 px : 0.932755 py : 0.914909 dz2 : 0.026739 d : 0.086162 dxz : 0.020424 dyz : 0.020421 dx2y2 : 0.010101 dxy : 0.008476 45 C s : 3.056231 s : 3.056231 pz : 0.755149 p : 2.570116 px : 0.870004 py : 0.944963 dz2 : 0.024654 d : 0.085745 dxz : 0.022292 dyz : 0.017801 dx2y2 : 0.011115 dxy : 0.009883 46 C s : 3.055454 s : 3.055454 pz : 0.693819 p : 2.610331 px : 0.956500 py : 0.960012 dz2 : 0.026332 d : 0.085149 dxz : 0.021281 dyz : 0.020635 dx2y2 : 0.009340 dxy : 0.007562 47 C s : 3.037722 s : 3.037722 pz : 1.015921 p : 2.938928 px : 0.919030 py : 1.003978 dz2 : 0.010061 d : 0.047445 dxz : 0.010933 dyz : 0.010181 dx2y2 : 0.007419 dxy : 0.008851 48 C s : 3.054841 s : 3.054841 pz : 0.720253 p : 2.615375 px : 0.912399 py : 0.982723 dz2 : 0.023885 d : 0.083399 dxz : 0.021580 dyz : 0.018150 dx2y2 : 0.010957 dxy : 0.008826 49 C s : 3.126897 s : 3.126897 pz : 1.056844 p : 3.203695 px : 1.057758 py : 1.089093 dz2 : 0.007682 d : 0.041200 dxz : 0.011500 dyz : 0.010700 dx2y2 : 0.006326 dxy : 0.004991 50 C s : 3.055753 s : 3.055753 pz : 0.751539 p : 2.569299 px : 0.869010 py : 0.948750 dz2 : 0.024839 d : 0.085723 dxz : 0.022439 dyz : 0.017671 dx2y2 : 0.010954 dxy : 0.009820 51 C s : 3.055687 s : 3.055687 pz : 0.697526 p : 2.609164 px : 0.951586 py : 0.960053 dz2 : 0.026227 d : 0.085182 dxz : 0.021325 dyz : 0.020464 dx2y2 : 0.009404 dxy : 0.007762 52 C s : 3.039791 s : 3.039791 pz : 1.016856 p : 2.940787 px : 0.909574 py : 1.014357 dz2 : 0.010030 d : 0.047449 dxz : 0.011083 dyz : 0.010081 dx2y2 : 0.007433 dxy : 0.008822 53 C s : 3.054624 s : 3.054624 pz : 0.716170 p : 2.614841 px : 0.912167 py : 0.986504 dz2 : 0.024061 d : 0.083400 dxz : 0.021728 dyz : 0.018102 dx2y2 : 0.010791 dxy : 0.008718 54 C s : 3.061143 s : 3.061143 pz : 0.729032 p : 2.572713 px : 0.929437 py : 0.914244 dz2 : 0.026551 d : 0.086209 dxz : 0.020423 dyz : 0.020291 dx2y2 : 0.010261 dxy : 0.008683 55 C s : 3.126449 s : 3.126449 pz : 1.056378 p : 3.203576 px : 1.059031 py : 1.088167 dz2 : 0.007708 d : 0.041197 dxz : 0.011365 dyz : 0.010804 dx2y2 : 0.006335 dxy : 0.004985 56 C s : 3.055992 s : 3.055992 pz : 0.754071 p : 2.569661 px : 0.869242 py : 0.946348 dz2 : 0.024680 d : 0.085733 dxz : 0.022363 dyz : 0.017717 dx2y2 : 0.011083 dxy : 0.009889 57 C s : 3.055844 s : 3.055844 pz : 0.695305 p : 2.610002 px : 0.954711 py : 0.959986 dz2 : 0.026302 d : 0.085162 dxz : 0.021292 dyz : 0.020578 dx2y2 : 0.009354 dxy : 0.007635 58 C s : 3.037683 s : 3.037683 pz : 1.016254 p : 2.938394 px : 0.915306 py : 1.006834 dz2 : 0.010054 d : 0.047450 dxz : 0.010977 dyz : 0.010138 dx2y2 : 0.007436 dxy : 0.008845 59 C s : 3.054951 s : 3.054951 pz : 0.719565 p : 2.615614 px : 0.911894 py : 0.984155 dz2 : 0.023936 d : 0.083404 dxz : 0.021640 dyz : 0.018110 dx2y2 : 0.010911 dxy : 0.008807 60 C s : 3.061053 s : 3.061053 pz : 0.725819 p : 2.572802 px : 0.932523 py : 0.914460 dz2 : 0.026675 d : 0.086159 dxz : 0.020412 dyz : 0.020369 dx2y2 : 0.010157 dxy : 0.008546 61 F s : 3.891145 s : 3.891145 pz : 1.545861 p : 5.243356 px : 1.874118 py : 1.823377 dz2 : 0.003363 d : 0.009232 dxz : 0.002133 dyz : 0.002792 dx2y2 : 0.000487 dxy : 0.000458 62 N s : 3.530762 s : 3.530762 pz : 1.309323 p : 3.805117 px : 1.239823 py : 1.255972 dz2 : 0.007886 d : 0.038063 dxz : 0.006212 dyz : 0.007160 dx2y2 : 0.007459 dxy : 0.009346 63 F s : 3.901149 s : 3.901149 pz : 1.577200 p : 5.235217 px : 1.791527 py : 1.866490 dz2 : 0.002897 d : 0.009185 dxz : 0.002952 dyz : 0.001985 dx2y2 : 0.000730 dxy : 0.000622 64 F s : 3.892000 s : 3.892000 pz : 1.599201 p : 5.243085 px : 1.779406 py : 1.864478 dz2 : 0.002676 d : 0.009222 dxz : 0.003071 dyz : 0.001934 dx2y2 : 0.000792 dxy : 0.000750 65 F s : 3.897188 s : 3.897188 pz : 1.515243 p : 5.237158 px : 1.879647 py : 1.842268 dz2 : 0.003760 d : 0.009358 dxz : 0.002154 dyz : 0.002706 dx2y2 : 0.000376 dxy : 0.000361 66 F s : 3.892062 s : 3.892062 pz : 1.594790 p : 5.243141 px : 1.781567 py : 1.866784 dz2 : 0.002727 d : 0.009220 dxz : 0.003079 dyz : 0.001924 dx2y2 : 0.000767 dxy : 0.000724 67 F s : 3.897226 s : 3.897226 pz : 1.518620 p : 5.236997 px : 1.877588 py : 1.840789 dz2 : 0.003711 d : 0.009362 dxz : 0.002171 dyz : 0.002707 dx2y2 : 0.000394 dxy : 0.000379 68 N s : 3.530423 s : 3.530423 pz : 1.309707 p : 3.805010 px : 1.238236 py : 1.257067 dz2 : 0.007860 d : 0.038065 dxz : 0.006215 dyz : 0.007183 dx2y2 : 0.007478 dxy : 0.009329 69 F s : 3.901095 s : 3.901095 pz : 1.572748 p : 5.235145 px : 1.793987 py : 1.868410 dz2 : 0.002952 d : 0.009186 dxz : 0.002950 dyz : 0.001981 dx2y2 : 0.000705 dxy : 0.000598 70 F s : 3.891150 s : 3.891150 pz : 1.550209 p : 5.243031 px : 1.872086 py : 1.820737 dz2 : 0.003304 d : 0.009240 dxz : 0.002144 dyz : 0.002797 dx2y2 : 0.000512 dxy : 0.000483 71 F s : 3.892013 s : 3.892013 pz : 1.600498 p : 5.243153 px : 1.779582 py : 1.863074 dz2 : 0.002660 d : 0.009223 dxz : 0.003058 dyz : 0.001948 dx2y2 : 0.000798 dxy : 0.000760 72 F s : 3.897185 s : 3.897185 pz : 1.513805 p : 5.237292 px : 1.880134 py : 1.843353 dz2 : 0.003781 d : 0.009356 dxz : 0.002154 dyz : 0.002699 dx2y2 : 0.000368 dxy : 0.000354 73 N s : 3.530660 s : 3.530660 pz : 1.309027 p : 3.805023 px : 1.240599 py : 1.255397 dz2 : 0.007895 d : 0.038064 dxz : 0.006228 dyz : 0.007134 dx2y2 : 0.007456 dxy : 0.009350 74 F s : 3.901147 s : 3.901147 pz : 1.578830 p : 5.235325 px : 1.791339 py : 1.865156 dz2 : 0.002877 d : 0.009183 dxz : 0.002944 dyz : 0.001994 dx2y2 : 0.000737 dxy : 0.000631 75 F s : 3.891157 s : 3.891157 pz : 1.543944 p : 5.243397 px : 1.874537 py : 1.824916 dz2 : 0.003388 d : 0.009232 dxz : 0.002135 dyz : 0.002784 dx2y2 : 0.000476 dxy : 0.000448 76 F s : 3.892141 s : 3.892141 pz : 1.601812 p : 5.242962 px : 1.776916 py : 1.864234 dz2 : 0.002645 d : 0.009225 dxz : 0.003083 dyz : 0.001923 dx2y2 : 0.000808 dxy : 0.000766 77 N s : 3.530850 s : 3.530850 pz : 1.309033 p : 3.805182 px : 1.239733 py : 1.256416 dz2 : 0.007900 d : 0.038062 dxz : 0.006199 dyz : 0.007159 dx2y2 : 0.007470 dxy : 0.009334 78 F s : 3.897212 s : 3.897212 pz : 1.513490 p : 5.237149 px : 1.880330 py : 1.843328 dz2 : 0.003786 d : 0.009358 dxz : 0.002152 dyz : 0.002700 dx2y2 : 0.000367 dxy : 0.000352 79 F s : 3.891079 s : 3.891079 pz : 1.543597 p : 5.243454 px : 1.874557 py : 1.825300 dz2 : 0.003394 d : 0.009231 dxz : 0.002138 dyz : 0.002779 dx2y2 : 0.000474 dxy : 0.000446 80 F s : 3.901165 s : 3.901165 pz : 1.579641 p : 5.235276 px : 1.789568 py : 1.866067 dz2 : 0.002866 d : 0.009183 dxz : 0.002962 dyz : 0.001977 dx2y2 : 0.000742 dxy : 0.000636 81 C s : 3.159452 s : 3.159452 pz : 0.799239 p : 3.022367 px : 1.117327 py : 1.105800 dz2 : 0.009980 d : 0.039071 dxz : 0.006607 dyz : 0.010104 dx2y2 : 0.003291 dxy : 0.009090 82 C s : 3.170232 s : 3.170232 pz : 1.108479 p : 3.016812 px : 0.858630 py : 1.049704 dz2 : 0.008447 d : 0.038218 dxz : 0.005267 dyz : 0.007767 dx2y2 : 0.005244 dxy : 0.011493 83 C s : 3.171285 s : 3.171285 pz : 1.033822 p : 3.017823 px : 1.133018 py : 0.850983 dz2 : 0.008274 d : 0.038333 dxz : 0.004445 dyz : 0.010125 dx2y2 : 0.005998 dxy : 0.009491 84 H s : 0.802846 s : 0.802846 85 H s : 0.802123 s : 0.802123 86 H s : 0.802259 s : 0.802259 87 H s : 0.802675 s : 0.802675 88 H s : 0.795535 s : 0.795535 89 H s : 0.803549 s : 0.803549 90 C s : 3.158713 s : 3.158713 pz : 0.793746 p : 3.021779 px : 1.121873 py : 1.106160 dz2 : 0.010349 d : 0.039078 dxz : 0.006288 dyz : 0.010018 dx2y2 : 0.003304 dxy : 0.009118 91 C s : 3.169775 s : 3.169775 pz : 1.112120 p : 3.016740 px : 0.850962 py : 1.053658 dz2 : 0.008648 d : 0.038226 dxz : 0.005096 dyz : 0.007604 dx2y2 : 0.005431 dxy : 0.011448 92 C s : 3.171484 s : 3.171484 pz : 1.034661 p : 3.018090 px : 1.133266 py : 0.850163 dz2 : 0.008442 d : 0.038316 dxz : 0.004281 dyz : 0.010049 dx2y2 : 0.006063 dxy : 0.009481 93 H s : 0.802944 s : 0.802944 94 H s : 0.795937 s : 0.795937 95 H s : 0.803441 s : 0.803441 96 H s : 0.801621 s : 0.801621 97 H s : 0.800350 s : 0.800350 98 H s : 0.795451 s : 0.795451 99 H s : 0.803333 s : 0.803333 100 H s : 0.802721 s : 0.802721 101 H s : 0.802540 s : 0.802540 102 C s : 3.158961 s : 3.158961 pz : 0.794154 p : 3.021973 px : 1.122354 py : 1.105465 dz2 : 0.010310 d : 0.039083 dxz : 0.006376 dyz : 0.009983 dx2y2 : 0.003227 dxy : 0.009186 103 C s : 3.171320 s : 3.171320 pz : 1.035651 p : 3.018188 px : 1.131338 py : 0.851198 dz2 : 0.008409 d : 0.038314 dxz : 0.004391 dyz : 0.009968 dx2y2 : 0.005982 dxy : 0.009564 104 C s : 3.169931 s : 3.169931 pz : 1.111402 p : 3.017116 px : 0.847534 py : 1.058179 dz2 : 0.008663 d : 0.038232 dxz : 0.005207 dyz : 0.007497 dx2y2 : 0.005492 dxy : 0.011374 105 H s : 0.802594 s : 0.802594 106 H s : 0.803560 s : 0.803560 107 H s : 0.795795 s : 0.795795 108 H s : 0.801990 s : 0.801990 109 H s : 0.795390 s : 0.795390 110 H s : 0.800350 s : 0.800350 111 H s : 0.802555 s : 0.802555 112 H s : 0.802356 s : 0.802356 113 H s : 0.803355 s : 0.803355 114 H s : 0.802068 s : 0.802068 115 H s : 0.800209 s : 0.800209 116 H s : 0.795527 s : 0.795527 117 C s : 3.158858 s : 3.158858 pz : 0.795926 p : 3.021898 px : 1.120927 py : 1.105045 dz2 : 0.010207 d : 0.039076 dxz : 0.006399 dyz : 0.010067 dx2y2 : 0.003251 dxy : 0.009151 118 C s : 3.171348 s : 3.171348 pz : 1.033862 p : 3.017994 px : 1.132408 py : 0.851724 dz2 : 0.008382 d : 0.038316 dxz : 0.004356 dyz : 0.010068 dx2y2 : 0.005990 dxy : 0.009521 119 C s : 3.169993 s : 3.169993 pz : 1.111055 p : 3.016967 px : 0.851573 py : 1.054339 dz2 : 0.008580 d : 0.038225 dxz : 0.005172 dyz : 0.007634 dx2y2 : 0.005388 dxy : 0.011450 120 H s : 0.802516 s : 0.802516 121 H s : 0.802543 s : 0.802543 122 H s : 0.803282 s : 0.803282 123 H s : 0.801660 s : 0.801660 124 H s : 0.795665 s : 0.795665 125 H s : 0.800260 s : 0.800260 126 H s : 0.802797 s : 0.802797 127 H s : 0.803384 s : 0.803384 128 H s : 0.795739 s : 0.795739 SPIN 0 Mns : 0.089074 s : 0.089074 pz : 0.010426 p : 0.030369 px : 0.010413 py : 0.009530 dz2 : 0.164245 d : 2.943783 dxz : 0.812945 dyz : 0.814434 dx2y2 : 0.174071 dxy : 0.978088 f0 : 0.000151 f : 0.000600 f+1 : 0.000193 f-1 : 0.000193 f+2 : 0.000055 f-2 : 0.000003 f+3 : 0.000002 f-3 : 0.000004 g0 : -0.000026 g : -0.000051 g+1 : 0.000005 g-1 : 0.000005 g+2 : -0.000019 g-2 : -0.000000 g+3 : -0.000000 g-3 : -0.000000 g+4 : -0.000017 g-4 : 0.000000 1 O s : -0.000914 s : -0.000914 pz : -0.057516 p : 0.088855 px : 0.013258 py : 0.133114 dz2 : 0.000134 d : 0.001028 dxz : 0.000527 dyz : 0.000264 dx2y2 : -0.000004 dxy : 0.000106 f0 : 0.000018 f : 0.000066 f+1 : 0.000060 f-1 : 0.000009 f+2 : -0.000005 f-2 : 0.000009 f+3 : -0.000020 f-3 : -0.000005 2 H s : 0.005149 s : 0.005149 pz : -0.000383 p : 0.000589 px : -0.000110 py : 0.001082 3 N s : -0.013361 s : -0.013361 pz : -0.004587 p : -0.062481 px : -0.052625 py : -0.005269 dz2 : -0.000022 d : 0.002449 dxz : 0.000718 dyz : 0.000059 dx2y2 : 0.000164 dxy : 0.001530 f0 : 0.000001 f : 0.000096 f+1 : -0.000008 f-1 : -0.000003 f+2 : 0.000034 f-2 : 0.000004 f+3 : 0.000026 f-3 : 0.000041 4 N s : -0.015380 s : -0.015380 pz : -0.005919 p : -0.064138 px : -0.005697 py : -0.052522 dz2 : -0.000025 d : 0.002673 dxz : 0.000073 dyz : 0.000962 dx2y2 : 0.000158 dxy : 0.001504 f0 : -0.000001 f : 0.000094 f+1 : -0.000003 f-1 : -0.000008 f+2 : 0.000037 f-2 : 0.000004 f+3 : 0.000039 f-3 : 0.000025 5 N s : -0.014574 s : -0.014574 pz : -0.005854 p : -0.064084 px : -0.052508 py : -0.005722 dz2 : -0.000026 d : 0.002714 dxz : 0.000962 dyz : 0.000070 dx2y2 : 0.000163 dxy : 0.001544 f0 : 0.000000 f : 0.000099 f+1 : -0.000008 f-1 : -0.000002 f+2 : 0.000038 f-2 : 0.000004 f+3 : 0.000025 f-3 : 0.000041 6 N s : -0.014318 s : -0.014318 pz : -0.004624 p : -0.061573 px : -0.005046 py : -0.051904 dz2 : -0.000018 d : 0.002387 dxz : 0.000059 dyz : 0.000706 dx2y2 : 0.000160 dxy : 0.001481 f0 : 0.000001 f : 0.000091 f+1 : -0.000003 f-1 : -0.000008 f+2 : 0.000033 f-2 : 0.000004 f+3 : 0.000038 f-3 : 0.000025 7 O s : -0.000059 s : -0.000059 pz : -0.059611 p : 0.087306 px : 0.134756 py : 0.012161 dz2 : 0.000132 d : 0.001127 dxz : 0.000382 dyz : 0.000498 dx2y2 : -0.000009 dxy : 0.000123 f0 : 0.000017 f : 0.000079 f+1 : 0.000011 f-1 : 0.000070 f+2 : -0.000005 f-2 : 0.000009 f+3 : -0.000004 f-3 : -0.000019 8 H s : 0.006091 s : 0.006091 9 C s : 0.000028 s : 0.000028 pz : 0.003149 p : 0.005575 px : 0.001599 py : 0.000828 dz2 : -0.000010 d : -0.000266 dxz : 0.000030 dyz : 0.000000 dx2y2 : -0.000307 dxy : 0.000019 10 C s : 0.000321 s : 0.000321 pz : 0.003694 p : 0.006453 px : 0.001825 py : 0.000935 dz2 : -0.000011 d : -0.000274 dxz : 0.000030 dyz : -0.000007 dx2y2 : -0.000305 dxy : 0.000018 11 C s : -0.001125 s : -0.001125 pz : -0.001259 p : -0.002825 px : -0.000750 py : -0.000817 dz2 : 0.000001 d : 0.000037 dxz : 0.000015 dyz : 0.000014 dx2y2 : -0.000028 dxy : 0.000036 12 C s : 0.000048 s : 0.000048 pz : 0.003195 p : 0.005461 px : 0.000858 py : 0.001408 dz2 : -0.000010 d : -0.000268 dxz : 0.000003 dyz : 0.000029 dx2y2 : -0.000307 dxy : 0.000018 13 C s : 0.000274 s : 0.000274 pz : 0.003552 p : 0.006210 px : 0.000995 py : 0.001663 dz2 : -0.000011 d : -0.000274 dxz : -0.000004 dyz : 0.000029 dx2y2 : -0.000306 dxy : 0.000018 14 C s : -0.001383 s : -0.001383 pz : -0.002276 p : -0.004136 px : -0.000934 py : -0.000926 dz2 : 0.000003 d : 0.000047 dxz : 0.000017 dyz : 0.000020 dx2y2 : -0.000029 dxy : 0.000036 15 C s : 0.000356 s : 0.000356 pz : 0.004237 p : 0.006927 px : 0.001764 py : 0.000926 dz2 : -0.000013 d : -0.000283 dxz : 0.000036 dyz : -0.000011 dx2y2 : -0.000313 dxy : 0.000019 16 C s : 0.000569 s : 0.000569 pz : 0.004576 p : 0.007609 px : 0.001991 py : 0.001042 dz2 : -0.000013 d : -0.000289 dxz : 0.000036 dyz : -0.000019 dx2y2 : -0.000311 dxy : 0.000019 17 C s : -0.001679 s : -0.001679 pz : -0.003428 p : -0.005623 px : -0.001075 py : -0.001121 dz2 : 0.000006 d : 0.000058 dxz : 0.000023 dyz : 0.000022 dx2y2 : -0.000029 dxy : 0.000036 18 C s : 0.000528 s : 0.000528 pz : 0.004617 p : 0.007511 px : 0.001035 py : 0.001860 dz2 : -0.000014 d : -0.000293 dxz : -0.000018 dyz : 0.000036 dx2y2 : -0.000314 dxy : 0.000017 19 C s : 0.000387 s : 0.000387 pz : 0.004323 p : 0.006937 px : 0.000938 py : 0.001675 dz2 : -0.000013 d : -0.000287 dxz : -0.000012 dyz : 0.000034 dx2y2 : -0.000315 dxy : 0.000018 20 C s : -0.001442 s : -0.001442 pz : -0.002455 p : -0.004380 px : -0.000913 py : -0.001013 dz2 : 0.000004 d : 0.000049 dxz : 0.000020 dyz : 0.000018 dx2y2 : -0.000029 dxy : 0.000036 21 C s : 0.000206 s : 0.000206 pz : 0.003482 p : 0.001304 px : -0.002025 py : -0.000153 dz2 : -0.000012 d : 0.000045 dxz : 0.000008 dyz : 0.000037 dx2y2 : -0.000000 dxy : 0.000013 22 C s : 0.000299 s : 0.000299 pz : 0.003921 p : 0.001777 px : -0.002046 py : -0.000099 dz2 : -0.000013 d : 0.000037 dxz : 0.000007 dyz : 0.000031 dx2y2 : -0.000001 dxy : 0.000013 23 C s : 0.000294 s : 0.000294 pz : 0.003877 p : 0.001630 px : -0.000115 py : -0.002132 dz2 : -0.000013 d : 0.000036 dxz : 0.000032 dyz : 0.000007 dx2y2 : -0.000001 dxy : 0.000012 24 C s : 0.000219 s : 0.000219 pz : 0.003522 p : 0.001261 px : -0.000134 py : -0.002127 dz2 : -0.000012 d : 0.000043 dxz : 0.000035 dyz : 0.000009 dx2y2 : -0.000001 dxy : 0.000013 25 C s : 0.000361 s : 0.000361 pz : 0.004510 p : 0.002261 px : -0.002126 py : -0.000123 dz2 : -0.000015 d : 0.000046 dxz : 0.000011 dyz : 0.000037 dx2y2 : -0.000000 dxy : 0.000012 26 C s : 0.000303 s : 0.000303 pz : 0.004221 p : 0.001950 px : -0.002131 py : -0.000140 dz2 : -0.000014 d : 0.000052 dxz : 0.000013 dyz : 0.000040 dx2y2 : -0.000000 dxy : 0.000014 27 C s : 0.000322 s : 0.000322 pz : 0.004308 p : 0.001963 px : -0.000151 py : -0.002195 dz2 : -0.000015 d : 0.000053 dxz : 0.000041 dyz : 0.000013 dx2y2 : 0.000000 dxy : 0.000013 28 C s : 0.000376 s : 0.000376 pz : 0.004573 p : 0.002244 px : -0.000112 py : -0.002217 dz2 : -0.000015 d : 0.000047 dxz : 0.000037 dyz : 0.000013 dx2y2 : -0.000001 dxy : 0.000013 29 H s : -0.000330 s : -0.000330 30 H s : -0.000368 s : -0.000368 31 H s : -0.000374 s : -0.000374 32 H s : -0.000342 s : -0.000342 33 H s : -0.000402 s : -0.000402 34 H s : -0.000375 s : -0.000375 35 H s : -0.000387 s : -0.000387 36 H s : -0.000413 s : -0.000413 37 C s : 0.000143 s : 0.000143 pz : -0.000060 p : 0.000324 px : 0.000223 py : 0.000160 dz2 : -0.000000 d : -0.000016 dxz : -0.000010 dyz : -0.000006 dx2y2 : -0.000000 dxy : 0.000001 38 C s : -0.000017 s : 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: -0.000013 dyz : -0.000011 dx2y2 : -0.000001 dxy : 0.000001 44 C s : -0.000022 s : -0.000022 pz : -0.000023 p : -0.000054 px : -0.000038 py : 0.000006 dz2 : 0.000003 d : 0.000004 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 45 C s : -0.000015 s : -0.000015 pz : -0.000023 p : -0.000066 px : 0.000008 py : -0.000050 dz2 : 0.000002 d : 0.000004 dxz : 0.000001 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 46 C s : 0.000015 s : 0.000015 pz : 0.000001 p : 0.000022 px : 0.000008 py : 0.000013 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000001 dxy : -0.000000 47 C s : -0.000006 s : -0.000006 pz : -0.000001 p : -0.000030 px : -0.000012 py : -0.000017 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 48 C s : 0.000014 s : 0.000014 pz : 0.000003 p : 0.000020 px : 0.000006 py : 0.000011 dz2 : 0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 49 C s : 0.000137 s : 0.000137 pz : 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dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 66 F s : -0.000001 s : -0.000001 pz : 0.000004 p : 0.000006 px : 0.000002 py : -0.000001 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 67 F s : -0.000000 s : -0.000000 pz : 0.000001 p : 0.000001 px : -0.000000 py : 0.000001 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 68 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 69 F s : -0.000000 s : -0.000000 pz : 0.000001 p : 0.000002 px : -0.000000 py : 0.000002 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 70 F s : -0.000002 s : -0.000002 pz : 0.000006 p : 0.000001 px : -0.000000 py : -0.000005 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 : 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-0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 77 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 78 F s : -0.000000 s : -0.000000 pz : 0.000001 p : 0.000001 px : 0.000001 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 79 F s : -0.000001 s : -0.000001 pz : 0.000006 p : 0.000004 px : -0.000000 py : -0.000002 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 80 F s : -0.000000 s : -0.000000 pz : 0.000001 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 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 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 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 H s : -0.000000 s : -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 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 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 H s : -0.000000 s : -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 C 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 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 H s : 0.000000 s : 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 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 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 128 H s : 0.000000 s : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Mn: -0.480154 2.911069 1 O : -0.223364 0.101940 2 H : 0.165420 0.005719 3 N : -0.498453 -0.038523 4 N : -0.485869 -0.038993 5 N : -0.485103 -0.038388 6 N : -0.502370 -0.039169 7 O : -0.459494 0.102962 8 H : 0.425967 0.003616 9 C : 0.263243 0.002681 10 C : 0.264445 0.003288 11 C : 0.014075 -0.001924 12 C : 0.260877 0.002583 13 C : 0.261611 0.003088 14 C : 0.015542 -0.002940 15 C : 0.266045 0.003424 16 C : 0.266615 0.003875 17 C : 0.017264 -0.004091 18 C : 0.264800 0.003831 19 C : 0.264330 0.003430 20 C : 0.016076 -0.003124 21 C : -0.090559 0.001572 22 C : -0.091144 0.001973 23 C : -0.089815 0.001850 24 C : -0.089435 0.001548 25 C : -0.091600 0.002494 26 C : -0.091065 0.002252 27 C : -0.090009 0.002282 28 C : -0.090400 0.002499 29 H : 0.155528 -0.000202 30 H : 0.155726 -0.000227 31 H : 0.156099 -0.000233 32 H : 0.156108 -0.000211 33 H : 0.154751 -0.000245 34 H : 0.155389 -0.000227 35 H : 0.155628 -0.000238 36 H : 0.155640 -0.000255 37 C : -0.063865 0.000353 38 C : 0.066107 -0.000061 39 C : 0.053896 0.000013 40 C : -0.024234 -0.000013 41 C : 0.055979 0.000016 42 C : 0.068016 -0.000064 43 C : -0.063577 0.000362 44 C : 0.066066 -0.000097 45 C : 0.068130 -0.000098 46 C : 0.055967 0.000019 47 C : -0.024412 -0.000025 48 C : 0.053729 0.000017 49 C : -0.063657 0.000351 50 C : 0.068379 -0.000062 51 C : 0.055862 0.000012 52 C : -0.025427 -0.000013 53 C : 0.053814 0.000013 54 C : 0.066134 -0.000055 55 C : -0.063857 0.000346 56 C : 0.068333 -0.000021 57 C : 0.056143 0.000011 58 C : -0.024160 -0.000001 59 C : 0.053779 0.000007 60 C : 0.066160 -0.000022 61 F : -0.010681 0.000001 62 N : 0.104727 -0.000000 63 F : -0.004809 0.000003 64 F : -0.011239 0.000002 65 F : 0.001910 0.000003 66 F : -0.011227 0.000004 67 F : 0.002042 0.000002 68 N : 0.104522 -0.000000 69 F : -0.004754 0.000003 70 F : -0.010291 -0.000002 71 F : -0.011197 0.000001 72 F : 0.001798 0.000002 73 N : 0.104780 0.000000 74 F : -0.004933 0.000002 75 F : -0.010685 0.000001 76 F : -0.011074 -0.000000 77 N : 0.104712 -0.000000 78 F : 0.001913 0.000002 79 F : -0.010755 0.000003 80 F : -0.004899 0.000003 81 C : -0.238805 0.000000 82 C : -0.231536 -0.000000 83 C : -0.231724 -0.000000 84 H : 0.157306 0.000000 85 H : 0.161275 -0.000000 86 H : 0.155940 -0.000000 87 H : 0.161993 -0.000000 88 H : 0.152728 0.000000 89 H : 0.161637 -0.000000 90 C : -0.238510 -0.000000 91 C : -0.231403 -0.000000 92 C : -0.231756 -0.000000 93 H : 0.161945 -0.000000 94 H : 0.152658 0.000000 95 H : 0.161561 -0.000000 96 H : 0.162395 -0.000000 97 H : 0.162091 -0.000000 98 H : 0.153100 0.000000 99 H : 0.157038 0.000000 100 H : 0.161025 -0.000000 101 H : 0.155965 0.000000 102 C : -0.238643 -0.000000 103 C : -0.231752 -0.000001 104 C : -0.231606 -0.000001 105 H : 0.162040 -0.000000 106 H : 0.161460 -0.000000 107 H : 0.152740 0.000000 108 H : 0.162311 -0.000000 109 H : 0.153190 0.000000 110 H : 0.162037 -0.000000 111 H : 0.155923 -0.000000 112 H : 0.161077 0.000000 113 H : 0.157064 0.000000 114 H : 0.161958 -0.000000 115 H : 0.162247 -0.000000 116 H : 0.153279 0.000000 117 C : -0.238548 0.000000 118 C : -0.231692 0.000000 119 C : -0.231524 0.000000 120 H : 0.155976 0.000000 121 H : 0.161089 -0.000000 122 H : 0.157075 0.000000 123 H : 0.162399 0.000000 124 H : 0.153092 0.000000 125 H : 0.162124 0.000000 126 H : 0.161944 -0.000000 127 H : 0.161613 -0.000000 128 H : 0.152694 0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Mns : 6.256368 s : 6.256368 pz : 4.365853 p : 13.085409 px : 4.359828 py : 4.359728 dz2 : 1.191569 d : 6.065171 dxz : 1.339889 dyz : 1.340917 dx2y2 : 1.096768 dxy : 1.096028 f0 : 0.027288 f : 0.072669 f+1 : 0.012749 f-1 : 0.012517 f+2 : 0.002714 f-2 : 0.000026 f+3 : 0.008756 f-3 : 0.008619 g0 : 0.000178 g : 0.000537 g+1 : 0.000095 g-1 : 0.000092 g+2 : 0.000049 g-2 : 0.000006 g+3 : 0.000011 g-3 : 0.000011 g+4 : 0.000066 g-4 : 0.000031 1 O s : 3.485206 s : 3.485206 pz : 1.511011 p : 4.703027 px : 1.479834 py : 1.712181 dz2 : 0.009460 d : 0.033000 dxz : 0.009382 dyz : 0.004261 dx2y2 : 0.009149 dxy : 0.000749 f0 : 0.000577 f : 0.002131 f+1 : 0.000268 f-1 : 0.000268 f+2 : 0.000490 f-2 : 0.000028 f+3 : 0.000481 f-3 : 0.000019 2 H s : 0.665211 s : 0.665211 pz : 0.042682 p : 0.169370 px : 0.083028 py : 0.043660 3 N s : 3.196604 s : 3.196604 pz : 1.404167 p : 4.027580 px : 1.362655 py : 1.260758 dz2 : 0.021329 d : 0.250530 dxz : 0.025882 dyz : 0.047904 dx2y2 : 0.065924 dxy : 0.089491 f0 : 0.002048 f : 0.023739 f+1 : 0.001739 f-1 : 0.002798 f+2 : 0.000476 f-2 : 0.004153 f+3 : 0.004477 f-3 : 0.008048 4 N s : 3.196455 s : 3.196455 pz : 1.394283 p : 4.016449 px : 1.260113 py : 1.362053 dz2 : 0.020954 d : 0.249046 dxz : 0.047353 dyz : 0.025031 dx2y2 : 0.065956 dxy : 0.089751 f0 : 0.002091 f : 0.023918 f+1 : 0.002840 f-1 : 0.001744 f+2 : 0.000454 f-2 : 0.004157 f+3 : 0.008118 f-3 : 0.004514 5 N s : 3.194974 s : 3.194974 pz : 1.393581 p : 4.016019 px : 1.362525 py : 1.259913 dz2 : 0.021014 d : 0.250116 dxz : 0.025275 dyz : 0.047653 dx2y2 : 0.066237 dxy : 0.089937 f0 : 0.002099 f : 0.023993 f+1 : 0.001751 f-1 : 0.002846 f+2 : 0.000464 f-2 : 0.004171 f+3 : 0.004527 f-3 : 0.008135 6 N s : 3.198797 s : 3.198797 pz : 1.406514 p : 4.030352 px : 1.261064 py : 1.362774 dz2 : 0.021348 d : 0.249590 dxz : 0.047642 dyz : 0.025671 dx2y2 : 0.065625 dxy : 0.089305 f0 : 0.002031 f : 0.023630 f+1 : 0.002785 f-1 : 0.001733 f+2 : 0.000457 f-2 : 0.004129 f+3 : 0.008028 f-3 : 0.004467 7 O s : 3.590131 s : 3.590131 pz : 1.552324 p : 4.821813 px : 1.754193 py : 1.515297 dz2 : 0.010405 d : 0.044111 dxz : 0.004239 dyz : 0.012618 dx2y2 : 0.014989 dxy : 0.001860 f0 : 0.000762 f : 0.003439 f+1 : 0.000268 f-1 : 0.000330 f+2 : 0.000949 f-2 : 0.000039 f+3 : 0.000073 f-3 : 0.001019 8 H s : 0.574033 s : 0.574033 9 C s : 2.745250 s : 2.745250 pz : 0.914666 p : 2.842057 px : 0.973017 py : 0.954374 dz2 : 0.009368 d : 0.149451 dxz : 0.017463 dyz : 0.023165 dx2y2 : 0.052285 dxy : 0.047170 10 C s : 2.745106 s : 2.745106 pz : 0.914116 p : 2.841104 px : 0.971075 py : 0.955913 dz2 : 0.009361 d : 0.149345 dxz : 0.017518 dyz : 0.023012 dx2y2 : 0.052209 dxy : 0.047245 11 C s : 2.827298 s : 2.827298 pz : 1.004887 p : 3.050798 px : 1.023472 py : 1.022439 dz2 : 0.008273 d : 0.107829 dxz : 0.012747 dyz : 0.012271 dx2y2 : 0.035330 dxy : 0.039208 12 C s : 2.746413 s : 2.746413 pz : 0.914293 p : 2.843364 px : 0.956830 py : 0.972241 dz2 : 0.009292 d : 0.149346 dxz : 0.023003 dyz : 0.017611 dx2y2 : 0.051962 dxy : 0.047478 13 C s : 2.746319 s : 2.746319 pz : 0.914149 p : 2.842848 px : 0.955197 py : 0.973503 dz2 : 0.009300 d : 0.149222 dxz : 0.023118 dyz : 0.017425 dx2y2 : 0.052067 dxy : 0.047313 14 C s : 2.827399 s : 2.827399 pz : 1.003598 p : 3.049324 px : 1.022351 py : 1.023375 dz2 : 0.008269 d : 0.107735 dxz : 0.012577 dyz : 0.012331 dx2y2 : 0.035270 dxy : 0.039289 15 C s : 2.744380 s : 2.744380 pz : 0.912629 p : 2.839913 px : 0.971116 py : 0.956168 dz2 : 0.009356 d : 0.149662 dxz : 0.017514 dyz : 0.022995 dx2y2 : 0.052588 dxy : 0.047208 16 C s : 2.744305 s : 2.744305 pz : 0.912442 p : 2.839522 px : 0.972327 py : 0.954752 dz2 : 0.009373 d : 0.149558 dxz : 0.017341 dyz : 0.023085 dx2y2 : 0.052675 dxy : 0.047084 17 C s : 2.827455 s : 2.827455 pz : 1.001753 p : 3.047609 px : 1.023506 py : 1.022351 dz2 : 0.008268 d : 0.107672 dxz : 0.012680 dyz : 0.012216 dx2y2 : 0.035192 dxy : 0.039317 18 C s : 2.745319 s : 2.745319 pz : 0.911675 p : 2.840388 px : 0.957216 py : 0.971497 dz2 : 0.009335 d : 0.149493 dxz : 0.022945 dyz : 0.017477 dx2y2 : 0.052394 dxy : 0.047342 19 C s : 2.745384 s : 2.745384 pz : 0.911705 p : 2.840704 px : 0.955659 py : 0.973339 dz2 : 0.009338 d : 0.149583 dxz : 0.023089 dyz : 0.017402 dx2y2 : 0.052479 dxy : 0.047274 20 C s : 2.827331 s : 2.827331 pz : 1.003036 p : 3.048844 px : 1.022814 py : 1.022994 dz2 : 0.008273 d : 0.107748 dxz : 0.012615 dyz : 0.012345 dx2y2 : 0.035265 dxy : 0.039251 21 C s : 2.897242 s : 2.897242 pz : 0.985838 p : 3.103514 px : 1.030386 py : 1.087290 dz2 : 0.007311 d : 0.089802 dxz : 0.006478 dyz : 0.011372 dx2y2 : 0.031274 dxy : 0.033367 22 C s : 2.897229 s : 2.897229 pz : 0.986498 p : 3.104125 px : 1.029930 py : 1.087696 dz2 : 0.007312 d : 0.089791 dxz : 0.006557 dyz : 0.011273 dx2y2 : 0.031485 dxy : 0.033165 23 C s : 2.898238 s : 2.898238 pz : 0.985617 p : 3.102083 px : 1.085752 py : 1.030714 dz2 : 0.007287 d : 0.089494 dxz : 0.011295 dyz : 0.006449 dx2y2 : 0.031158 dxy : 0.033304 24 C s : 2.898313 s : 2.898313 pz : 0.985059 p : 3.101620 px : 1.086241 py : 1.030320 dz2 : 0.007291 d : 0.089502 dxz : 0.011213 dyz : 0.006547 dx2y2 : 0.031408 dxy : 0.033044 25 C s : 2.897325 s : 2.897325 pz : 0.987409 p : 3.104543 px : 1.029630 py : 1.087504 dz2 : 0.007316 d : 0.089733 dxz : 0.006436 dyz : 0.011344 dx2y2 : 0.031244 dxy : 0.033392 26 C s : 2.897470 s : 2.897470 pz : 0.986305 p : 3.103855 px : 1.029637 py : 1.087914 dz2 : 0.007314 d : 0.089741 dxz : 0.006538 dyz : 0.011278 dx2y2 : 0.031490 dxy : 0.033121 27 C s : 2.898467 s : 2.898467 pz : 0.985685 p : 3.102083 px : 1.086128 py : 1.030271 dz2 : 0.007288 d : 0.089459 dxz : 0.011314 dyz : 0.006435 dx2y2 : 0.031150 dxy : 0.033272 28 C s : 2.898425 s : 2.898425 pz : 0.986232 p : 3.102528 px : 1.086549 py : 1.029748 dz2 : 0.007291 d : 0.089447 dxz : 0.011209 dyz : 0.006517 dx2y2 : 0.031382 dxy : 0.033047 29 H s : 0.844472 s : 0.844472 30 H s : 0.844274 s : 0.844274 31 H s : 0.843901 s : 0.843901 32 H s : 0.843892 s : 0.843892 33 H s : 0.845249 s : 0.845249 34 H s : 0.844611 s : 0.844611 35 H s : 0.844372 s : 0.844372 36 H s : 0.844360 s : 0.844360 37 C s : 2.843708 s : 2.843708 pz : 1.064389 p : 3.110813 px : 1.024968 py : 1.021457 dz2 : 0.024623 d : 0.109344 dxz : 0.030831 dyz : 0.027307 dx2y2 : 0.012614 dxy : 0.013969 38 C s : 2.835148 s : 2.835148 pz : 0.860997 p : 2.897421 px : 1.037260 py : 0.999164 dz2 : 0.063597 d : 0.201324 dxz : 0.048872 dyz : 0.046186 dx2y2 : 0.020519 dxy : 0.022150 39 C s : 2.839250 s : 2.839250 pz : 0.877988 p : 2.912878 px : 0.994984 py : 1.039906 dz2 : 0.058477 d : 0.193975 dxz : 0.050627 dyz : 0.040344 dx2y2 : 0.021762 dxy : 0.022766 40 C s : 2.845750 s : 2.845750 pz : 1.074227 p : 3.060212 px : 0.969545 py : 1.016439 dz2 : 0.028732 d : 0.118272 dxz : 0.029373 dyz : 0.024582 dx2y2 : 0.014313 dxy : 0.021272 41 C s : 2.838106 s : 2.838106 pz : 0.846081 p : 2.908815 px : 1.046060 py : 1.016674 dz2 : 0.063094 d : 0.197100 dxz : 0.050528 dyz : 0.044995 dx2y2 : 0.018679 dxy : 0.019803 42 C s : 2.836433 s : 2.836433 pz : 0.896076 p : 2.895488 px : 0.978693 py : 1.020718 dz2 : 0.060102 d : 0.200063 dxz : 0.052251 dyz : 0.040403 dx2y2 : 0.022462 dxy : 0.024846 43 C s : 2.843738 s : 2.843738 pz : 1.064421 p : 3.110511 px : 1.024560 py : 1.021530 dz2 : 0.024620 d : 0.109328 dxz : 0.030480 dyz : 0.027689 dx2y2 : 0.012609 dxy : 0.013929 44 C s : 2.835170 s : 2.835170 pz : 0.861318 p : 2.897437 px : 1.036712 py : 0.999407 dz2 : 0.063637 d : 0.201328 dxz : 0.048513 dyz : 0.046526 dx2y2 : 0.020505 dxy : 0.022148 45 C s : 2.836406 s : 2.836406 pz : 0.895391 p : 2.895393 px : 0.979673 py : 1.020329 dz2 : 0.060237 d : 0.200071 dxz : 0.051836 dyz : 0.040870 dx2y2 : 0.022329 dxy : 0.024799 46 C s : 2.838110 s : 2.838110 pz : 0.846254 p : 2.908844 px : 1.045678 py : 1.016912 dz2 : 0.063136 d : 0.197079 dxz : 0.050188 dyz : 0.045299 dx2y2 : 0.018693 dxy : 0.019764 47 C s : 2.845736 s : 2.845736 pz : 1.074317 p : 3.060404 px : 0.971935 py : 1.014152 dz2 : 0.028730 d : 0.118271 dxz : 0.029131 dyz : 0.024871 dx2y2 : 0.014184 dxy : 0.021355 48 C s : 2.839259 s : 2.839259 pz : 0.877373 p : 2.913017 px : 0.995992 py : 1.039652 dz2 : 0.058527 d : 0.193995 dxz : 0.050281 dyz : 0.040753 dx2y2 : 0.021695 dxy : 0.022739 49 C s : 2.843758 s : 2.843758 pz : 1.064350 p : 3.110553 px : 1.024857 py : 1.021347 dz2 : 0.024514 d : 0.109345 dxz : 0.031031 dyz : 0.027244 dx2y2 : 0.012602 dxy : 0.013954 50 C s : 2.836450 s : 2.836450 pz : 0.891646 p : 2.895158 px : 0.981586 py : 1.021925 dz2 : 0.060502 d : 0.200014 dxz : 0.052334 dyz : 0.040471 dx2y2 : 0.022215 dxy : 0.024491 51 C s : 2.838169 s : 2.838169 pz : 0.849328 p : 2.908821 px : 1.044364 py : 1.015129 dz2 : 0.063006 d : 0.197147 dxz : 0.050469 dyz : 0.044676 dx2y2 : 0.018857 dxy : 0.020140 52 C s : 2.845895 s : 2.845895 pz : 1.074764 p : 3.061257 px : 0.967430 py : 1.019063 dz2 : 0.028631 d : 0.118274 dxz : 0.029677 dyz : 0.024450 dx2y2 : 0.014358 dxy : 0.021159 53 C s : 2.839262 s : 2.839262 pz : 0.873759 p : 2.912925 px : 0.997741 py : 1.041425 dz2 : 0.058800 d : 0.193998 dxz : 0.050855 dyz : 0.040455 dx2y2 : 0.021505 dxy : 0.022384 54 C s : 2.835170 s : 2.835170 pz : 0.865099 p : 2.897292 px : 1.035651 py : 0.996542 dz2 : 0.063300 d : 0.201405 dxz : 0.048620 dyz : 0.046071 dx2y2 : 0.020865 dxy : 0.022549 55 C s : 2.843670 s : 2.843670 pz : 1.064357 p : 3.110861 px : 1.024763 py : 1.021741 dz2 : 0.024582 d : 0.109326 dxz : 0.030598 dyz : 0.027582 dx2y2 : 0.012602 dxy : 0.013962 56 C s : 2.836453 s : 2.836453 pz : 0.894357 p : 2.895190 px : 0.979883 py : 1.020949 dz2 : 0.060237 d : 0.200025 dxz : 0.052028 dyz : 0.040674 dx2y2 : 0.022344 dxy : 0.024740 57 C s : 2.838132 s : 2.838132 pz : 0.847203 p : 2.908639 px : 1.045417 py : 1.016019 dz2 : 0.063078 d : 0.197086 dxz : 0.050289 dyz : 0.045076 dx2y2 : 0.018739 dxy : 0.019903 58 C s : 2.845767 s : 2.845767 pz : 1.074400 p : 3.060119 px : 0.970151 py : 1.015568 dz2 : 0.028692 d : 0.118274 dxz : 0.029310 dyz : 0.024701 dx2y2 : 0.014281 dxy : 0.021290 59 C s : 2.839223 s : 2.839223 pz : 0.876517 p : 2.912993 px : 0.996133 py : 1.040344 dz2 : 0.058596 d : 0.194005 dxz : 0.050498 dyz : 0.040593 dx2y2 : 0.021657 dxy : 0.022660 60 C s : 2.835181 s : 2.835181 pz : 0.862403 p : 2.897359 px : 1.036723 py : 0.998233 dz2 : 0.063489 d : 0.201301 dxz : 0.048534 dyz : 0.046359 dx2y2 : 0.020638 dxy : 0.022281 61 F s : 3.708230 s : 3.708230 pz : 1.584343 p : 5.287787 px : 1.874156 py : 1.829288 dz2 : 0.005552 d : 0.014664 dxz : 0.003221 dyz : 0.004502 dx2y2 : 0.000705 dxy : 0.000684 62 N s : 3.085815 s : 3.085815 pz : 1.271700 p : 3.730753 px : 1.221277 py : 1.237775 dz2 : 0.016559 d : 0.078705 dxz : 0.012080 dyz : 0.015316 dx2y2 : 0.014383 dxy : 0.020367 63 F s : 3.709966 s : 3.709966 pz : 1.615646 p : 5.280267 px : 1.799354 py : 1.865266 dz2 : 0.004592 d : 0.014576 dxz : 0.004910 dyz : 0.002995 dx2y2 : 0.001126 dxy : 0.000953 64 F s : 3.708585 s : 3.708585 pz : 1.632017 p : 5.288016 px : 1.790280 py : 1.865720 dz2 : 0.004239 d : 0.014637 dxz : 0.005169 dyz : 0.002923 dx2y2 : 0.001169 dxy : 0.001137 65 F s : 3.708401 s : 3.708401 pz : 1.558137 p : 5.274879 px : 1.874495 py : 1.842247 dz2 : 0.006182 d : 0.014810 dxz : 0.003255 dyz : 0.004308 dx2y2 : 0.000545 dxy : 0.000519 66 F s : 3.708641 s : 3.708641 pz : 1.628114 p : 5.287954 px : 1.792159 py : 1.867680 dz2 : 0.004336 d : 0.014633 dxz : 0.005179 dyz : 0.002892 dx2y2 : 0.001134 dxy : 0.001091 67 F s : 3.708369 s : 3.708369 pz : 1.561190 p : 5.274773 px : 1.872554 py : 1.841030 dz2 : 0.006086 d : 0.014816 dxz : 0.003299 dyz : 0.004311 dx2y2 : 0.000571 dxy : 0.000549 68 N s : 3.085834 s : 3.085834 pz : 1.271865 p : 3.730922 px : 1.220285 py : 1.238772 dz2 : 0.016448 d : 0.078722 dxz : 0.012174 dyz : 0.015357 dx2y2 : 0.014405 dxy : 0.020338 69 F s : 3.710000 s : 3.710000 pz : 1.611680 p : 5.280180 px : 1.801530 py : 1.866970 dz2 : 0.004693 d : 0.014575 dxz : 0.004905 dyz : 0.002977 dx2y2 : 0.001088 dxy : 0.000912 70 F s : 3.708125 s : 3.708125 pz : 1.588250 p : 5.287489 px : 1.872323 py : 1.826916 dz2 : 0.005440 d : 0.014678 dxz : 0.003255 dyz : 0.004519 dx2y2 : 0.000740 dxy : 0.000723 71 F s : 3.708573 s : 3.708573 pz : 1.633146 p : 5.287987 px : 1.790416 py : 1.864424 dz2 : 0.004208 d : 0.014638 dxz : 0.005145 dyz : 0.002954 dx2y2 : 0.001176 dxy : 0.001154 72 F s : 3.708415 s : 3.708415 pz : 1.556856 p : 5.274982 px : 1.874963 py : 1.843162 dz2 : 0.006223 d : 0.014806 dxz : 0.003249 dyz : 0.004293 dx2y2 : 0.000533 dxy : 0.000508 73 N s : 3.085787 s : 3.085787 pz : 1.271572 p : 3.730722 px : 1.221996 py : 1.237154 dz2 : 0.016604 d : 0.078711 dxz : 0.012098 dyz : 0.015246 dx2y2 : 0.014399 dxy : 0.020364 74 F s : 3.709991 s : 3.709991 pz : 1.617080 p : 5.280369 px : 1.799186 py : 1.864103 dz2 : 0.004555 d : 0.014573 dxz : 0.004894 dyz : 0.003018 dx2y2 : 0.001137 dxy : 0.000968 75 F s : 3.708223 s : 3.708223 pz : 1.582659 p : 5.287799 px : 1.874479 py : 1.830660 dz2 : 0.005603 d : 0.014663 dxz : 0.003221 dyz : 0.004483 dx2y2 : 0.000689 dxy : 0.000668 76 F s : 3.708557 s : 3.708557 pz : 1.634304 p : 5.287876 px : 1.788153 py : 1.865419 dz2 : 0.004182 d : 0.014642 dxz : 0.005198 dyz : 0.002907 dx2y2 : 0.001195 dxy : 0.001160 77 N s : 3.085828 s : 3.085828 pz : 1.271590 p : 3.730758 px : 1.221132 py : 1.238036 dz2 : 0.016626 d : 0.078702 dxz : 0.012025 dyz : 0.015292 dx2y2 : 0.014434 dxy : 0.020325 78 F s : 3.708407 s : 3.708407 pz : 1.556584 p : 5.274871 px : 1.875092 py : 1.843195 dz2 : 0.006233 d : 0.014809 dxz : 0.003249 dyz : 0.004290 dx2y2 : 0.000531 dxy : 0.000505 79 F s : 3.708227 s : 3.708227 pz : 1.582349 p : 5.287865 px : 1.874562 py : 1.830954 dz2 : 0.005614 d : 0.014662 dxz : 0.003228 dyz : 0.004470 dx2y2 : 0.000685 dxy : 0.000665 80 F s : 3.709996 s : 3.709996 pz : 1.617811 p : 5.280330 px : 1.797640 py : 1.864878 dz2 : 0.004536 d : 0.014573 dxz : 0.004934 dyz : 0.002983 dx2y2 : 0.001147 dxy : 0.000974 81 C s : 2.977542 s : 2.977542 pz : 0.891603 p : 3.174679 px : 1.147879 py : 1.135197 dz2 : 0.023032 d : 0.086585 dxz : 0.014607 dyz : 0.023033 dx2y2 : 0.006300 dxy : 0.019613 82 C s : 2.978024 s : 2.978024 pz : 1.135640 p : 3.168300 px : 0.939779 py : 1.092881 dz2 : 0.018743 d : 0.085212 dxz : 0.011567 dyz : 0.016999 dx2y2 : 0.011625 dxy : 0.026279 83 C s : 2.977922 s : 2.977922 pz : 1.076583 p : 3.168289 px : 1.159304 py : 0.932401 dz2 : 0.018794 d : 0.085513 dxz : 0.009081 dyz : 0.022970 dx2y2 : 0.013005 dxy : 0.021663 84 H s : 0.842694 s : 0.842694 85 H s : 0.838725 s : 0.838725 86 H s : 0.844060 s : 0.844060 87 H s : 0.838007 s : 0.838007 88 H s : 0.847272 s : 0.847272 89 H s : 0.838363 s : 0.838363 90 C s : 2.977436 s : 2.977436 pz : 0.887217 p : 3.174466 px : 1.151563 py : 1.135687 dz2 : 0.023890 d : 0.086608 dxz : 0.013894 dyz : 0.022842 dx2y2 : 0.006317 dxy : 0.019665 91 C s : 2.978015 s : 2.978015 pz : 1.138321 p : 3.168177 px : 0.933804 py : 1.096052 dz2 : 0.019196 d : 0.085211 dxz : 0.011195 dyz : 0.016583 dx2y2 : 0.012050 dxy : 0.026188 92 C s : 2.977948 s : 2.977948 pz : 1.077104 p : 3.168345 px : 1.159575 py : 0.931665 dz2 : 0.019174 d : 0.085463 dxz : 0.008699 dyz : 0.022794 dx2y2 : 0.013152 dxy : 0.021645 93 H s : 0.838055 s : 0.838055 94 H s : 0.847342 s : 0.847342 95 H s : 0.838439 s : 0.838439 96 H s : 0.837605 s : 0.837605 97 H s : 0.837909 s : 0.837909 98 H s : 0.846900 s : 0.846900 99 H s : 0.842962 s : 0.842962 100 H s : 0.838975 s : 0.838975 101 H s : 0.844035 s : 0.844035 102 C s : 2.977482 s : 2.977482 pz : 0.887578 p : 3.174545 px : 1.151741 py : 1.135226 dz2 : 0.023802 d : 0.086616 dxz : 0.014103 dyz : 0.022746 dx2y2 : 0.006145 dxy : 0.019819 103 C s : 2.977939 s : 2.977939 pz : 1.077870 p : 3.168365 px : 1.158021 py : 0.932474 dz2 : 0.019084 d : 0.085448 dxz : 0.008959 dyz : 0.022600 dx2y2 : 0.012967 dxy : 0.021838 104 C s : 2.978007 s : 2.978007 pz : 1.137660 p : 3.168375 px : 0.931118 py : 1.099598 dz2 : 0.019244 d : 0.085223 dxz : 0.011460 dyz : 0.016308 dx2y2 : 0.012184 dxy : 0.026026 105 H s : 0.837960 s : 0.837960 106 H s : 0.838540 s : 0.838540 107 H s : 0.847260 s : 0.847260 108 H s : 0.837689 s : 0.837689 109 H s : 0.846810 s : 0.846810 110 H s : 0.837963 s : 0.837963 111 H s : 0.844077 s : 0.844077 112 H s : 0.838923 s : 0.838923 113 H s : 0.842936 s : 0.842936 114 H s : 0.838042 s : 0.838042 115 H s : 0.837753 s : 0.837753 116 H s : 0.846721 s : 0.846721 117 C s : 2.977441 s : 2.977441 pz : 0.888989 p : 3.174503 px : 1.150718 py : 1.134796 dz2 : 0.023562 d : 0.086604 dxz : 0.014144 dyz : 0.022945 dx2y2 : 0.006202 dxy : 0.019751 118 C s : 2.977927 s : 2.977927 pz : 1.076550 p : 3.168299 px : 1.158853 py : 0.932897 dz2 : 0.019034 d : 0.085466 dxz : 0.008879 dyz : 0.022835 dx2y2 : 0.012981 dxy : 0.021737 119 C s : 2.978042 s : 2.978042 pz : 1.137534 p : 3.168276 px : 0.934197 py : 1.096546 dz2 : 0.019045 d : 0.085206 dxz : 0.011368 dyz : 0.016657 dx2y2 : 0.011946 dxy : 0.026190 120 H s : 0.844024 s : 0.844024 121 H s : 0.838911 s : 0.838911 122 H s : 0.842925 s : 0.842925 123 H s : 0.837601 s : 0.837601 124 H s : 0.846908 s : 0.846908 125 H s : 0.837876 s : 0.837876 126 H s : 0.838056 s : 0.838056 127 H s : 0.838387 s : 0.838387 128 H s : 0.847306 s : 0.847306 SPIN 0 Mns : 0.010592 s : 0.010592 pz : 0.006009 p : 0.022397 px : 0.008228 py : 0.008160 dz2 : 0.139562 d : 2.878265 dxz : 0.815272 dyz : 0.816401 dx2y2 : 0.153199 dxy : 0.953831 f0 : -0.000211 f : -0.000136 f+1 : 0.000155 f-1 : 0.000161 f+2 : 0.000029 f-2 : 0.000002 f+3 : -0.000141 f-3 : -0.000132 g0 : -0.000035 g : -0.000050 g+1 : 0.000012 g-1 : 0.000012 g+2 : -0.000021 g-2 : -0.000000 g+3 : 0.000001 g-3 : 0.000001 g+4 : -0.000021 g-4 : 0.000000 1 O s : 0.003778 s : 0.003778 pz : -0.045977 p : 0.091064 px : 0.012760 py : 0.124282 dz2 : 0.000589 d : 0.006686 dxz : 0.003462 dyz : 0.002370 dx2y2 : 0.000120 dxy : 0.000145 f0 : 0.000053 f : 0.000412 f+1 : 0.000187 f-1 : 0.000150 f+2 : 0.000013 f-2 : 0.000018 f+3 : -0.000008 f-3 : -0.000000 2 H s : 0.003355 s : 0.003355 pz : -0.001400 p : 0.002364 px : 0.000119 py : 0.003645 3 N s : -0.007923 s : -0.007923 pz : -0.003997 p : -0.039845 px : -0.035699 py : -0.000149 dz2 : -0.000120 d : 0.008922 dxz : 0.002175 dyz : 0.000246 dx2y2 : 0.001191 dxy : 0.005431 f0 : 0.000044 f : 0.000322 f+1 : 0.000026 f-1 : 0.000007 f+2 : 0.000130 f-2 : 0.000015 f+3 : -0.000060 f-3 : 0.000160 4 N s : -0.007805 s : -0.007805 pz : -0.004635 p : -0.040743 px : -0.000178 py : -0.035931 dz2 : -0.000170 d : 0.009239 dxz : 0.000297 dyz : 0.002601 dx2y2 : 0.001197 dxy : 0.005313 f0 : 0.000040 f : 0.000317 f+1 : 0.000006 f-1 : 0.000025 f+2 : 0.000138 f-2 : 0.000017 f+3 : 0.000154 f-3 : -0.000064 5 N s : -0.007735 s : -0.007735 pz : -0.004539 p : -0.040404 px : -0.035715 py : -0.000150 dz2 : -0.000170 d : 0.009417 dxz : 0.002644 dyz : 0.000286 dx2y2 : 0.001197 dxy : 0.005461 f0 : 0.000041 f : 0.000333 f+1 : 0.000025 f-1 : 0.000007 f+2 : 0.000143 f-2 : 0.000018 f+3 : -0.000062 f-3 : 0.000162 6 N s : -0.008015 s : -0.008015 pz : -0.004034 p : -0.040113 px : -0.000171 py : -0.035908 dz2 : -0.000116 d : 0.008656 dxz : 0.000244 dyz : 0.002054 dx2y2 : 0.001187 dxy : 0.005287 f0 : 0.000043 f : 0.000303 f+1 : 0.000006 f-1 : 0.000025 f+2 : 0.000124 f-2 : 0.000014 f+3 : 0.000152 f-3 : -0.000062 7 O s : 0.003959 s : 0.003959 pz : -0.048505 p : 0.091533 px : 0.127777 py : 0.012261 dz2 : 0.000536 d : 0.007013 dxz : 0.002728 dyz : 0.003412 dx2y2 : 0.000120 dxy : 0.000218 f0 : 0.000058 f : 0.000457 f+1 : 0.000160 f-1 : 0.000220 f+2 : 0.000009 f-2 : 0.000024 f+3 : -0.000004 f-3 : -0.000010 8 H s : 0.003616 s : 0.003616 9 C s : 0.000008 s : 0.000008 pz : 0.002440 p : 0.003446 px : 0.000120 py : 0.000886 dz2 : -0.000031 d : -0.000773 dxz : 0.000041 dyz : -0.000028 dx2y2 : -0.000736 dxy : -0.000018 10 C s : 0.000044 s : 0.000044 pz : 0.002893 p : 0.004039 px : 0.000210 py : 0.000936 dz2 : -0.000032 d : -0.000794 dxz : 0.000039 dyz : -0.000043 dx2y2 : -0.000738 dxy : -0.000020 11 C s : -0.000153 s : -0.000153 pz : -0.001110 p : -0.001897 px : -0.000379 py : -0.000408 dz2 : 0.000001 d : 0.000126 dxz : 0.000038 dyz : 0.000036 dx2y2 : -0.000059 dxy : 0.000110 12 C s : 0.000003 s : 0.000003 pz : 0.002459 p : 0.003358 px : 0.000842 py : 0.000057 dz2 : -0.000030 d : -0.000778 dxz : -0.000022 dyz : 0.000037 dx2y2 : -0.000746 dxy : -0.000017 13 C s : 0.000033 s : 0.000033 pz : 0.002806 p : 0.003849 px : 0.000920 py : 0.000123 dz2 : -0.000030 d : -0.000794 dxz : -0.000037 dyz : 0.000036 dx2y2 : -0.000742 dxy : -0.000020 14 C s : -0.000190 s : -0.000190 pz : -0.002027 p : -0.002904 px : -0.000418 py : -0.000460 dz2 : 0.000005 d : 0.000154 dxz : 0.000044 dyz : 0.000052 dx2y2 : -0.000058 dxy : 0.000112 15 C s : 0.000022 s : 0.000022 pz : 0.003205 p : 0.004223 px : 0.000117 py : 0.000900 dz2 : -0.000032 d : -0.000820 dxz : 0.000047 dyz : -0.000063 dx2y2 : -0.000756 dxy : -0.000017 16 C s : 0.000048 s : 0.000048 pz : 0.003521 p : 0.004662 px : 0.000166 py : 0.000975 dz2 : -0.000033 d : -0.000835 dxz : 0.000049 dyz : -0.000080 dx2y2 : -0.000751 dxy : -0.000021 17 C s : -0.000232 s : -0.000232 pz : -0.003062 p : -0.004042 px : -0.000471 py : -0.000509 dz2 : 0.000008 d : 0.000184 dxz : 0.000060 dyz : 0.000057 dx2y2 : -0.000056 dxy : 0.000114 18 C s : 0.000043 s : 0.000043 pz : 0.003590 p : 0.004630 px : 0.000930 py : 0.000110 dz2 : -0.000030 d : -0.000843 dxz : -0.000078 dyz : 0.000047 dx2y2 : -0.000763 dxy : -0.000019 19 C s : 0.000019 s : 0.000019 pz : 0.003307 p : 0.004240 px : 0.000890 py : 0.000042 dz2 : -0.000030 d : -0.000829 dxz : -0.000066 dyz : 0.000046 dx2y2 : -0.000762 dxy : -0.000018 20 C s : -0.000196 s : -0.000196 pz : -0.002193 p : -0.003087 px : -0.000426 py : -0.000469 dz2 : 0.000005 d : 0.000160 dxz : 0.000054 dyz : 0.000045 dx2y2 : -0.000057 dxy : 0.000112 21 C s : -0.000329 s : -0.000329 pz : 0.003335 p : 0.001775 px : -0.001425 py : -0.000134 dz2 : -0.000016 d : 0.000125 dxz : 0.000031 dyz : 0.000075 dx2y2 : -0.000008 dxy : 0.000043 22 C s : -0.000311 s : -0.000311 pz : 0.003733 p : 0.002180 px : -0.001437 py : -0.000116 dz2 : -0.000018 d : 0.000104 dxz : 0.000029 dyz : 0.000062 dx2y2 : -0.000012 dxy : 0.000042 23 C s : -0.000316 s : -0.000316 pz : 0.003689 p : 0.002064 px : -0.000128 py : -0.001497 dz2 : -0.000018 d : 0.000102 dxz : 0.000064 dyz : 0.000028 dx2y2 : -0.000012 dxy : 0.000040 24 C s : -0.000328 s : -0.000328 pz : 0.003376 p : 0.001757 px : -0.000124 py : -0.001495 dz2 : -0.000017 d : 0.000119 dxz : 0.000071 dyz : 0.000031 dx2y2 : -0.000010 dxy : 0.000044 25 C s : -0.000303 s : -0.000303 pz : 0.004271 p : 0.002664 px : -0.001474 py : -0.000132 dz2 : -0.000019 d : 0.000133 dxz : 0.000042 dyz : 0.000078 dx2y2 : -0.000009 dxy : 0.000041 26 C s : -0.000312 s : -0.000312 pz : 0.004022 p : 0.002416 px : -0.001479 py : -0.000126 dz2 : -0.000019 d : 0.000148 dxz : 0.000046 dyz : 0.000084 dx2y2 : -0.000008 dxy : 0.000045 27 C s : -0.000312 s : -0.000312 pz : 0.004111 p : 0.002447 px : -0.000140 py : -0.001524 dz2 : -0.000019 d : 0.000147 dxz : 0.000086 dyz : 0.000045 dx2y2 : -0.000007 dxy : 0.000042 28 C s : -0.000302 s : -0.000302 pz : 0.004335 p : 0.002667 px : -0.000125 py : -0.001544 dz2 : -0.000020 d : 0.000133 dxz : 0.000077 dyz : 0.000046 dx2y2 : -0.000011 dxy : 0.000042 29 H s : -0.000202 s : -0.000202 30 H s : -0.000227 s : -0.000227 31 H s : -0.000233 s : -0.000233 32 H s : -0.000211 s : -0.000211 33 H s : -0.000245 s : -0.000245 34 H s : -0.000227 s : -0.000227 35 H s : -0.000238 s : -0.000238 36 H s : -0.000255 s : -0.000255 37 C s : 0.000091 s : 0.000091 pz : 0.000015 p : 0.000310 px : 0.000167 py : 0.000127 dz2 : -0.000003 d : -0.000048 dxz : -0.000025 dyz : -0.000015 dx2y2 : -0.000001 dxy : -0.000003 38 C s : -0.000015 s : -0.000015 pz : -0.000009 p : -0.000057 px : -0.000037 py : -0.000011 dz2 : 0.000007 d : 0.000011 dxz : 0.000001 dyz : 0.000002 dx2y2 : 0.000001 dxy : 0.000001 39 C s : 0.000003 s : 0.000003 pz : 0.000002 p : 0.000009 px : 0.000003 py : 0.000005 dz2 : 0.000000 d : 0.000000 dxz : 0.000001 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 40 C s : -0.000000 s : -0.000000 pz : -0.000001 p : -0.000013 px : -0.000005 py : -0.000008 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 41 C s : 0.000003 s : 0.000003 pz : 0.000001 p : 0.000012 px : 0.000005 py : 0.000006 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000001 dxy : -0.000000 42 C s : -0.000014 s : -0.000014 pz : -0.000013 p : -0.000062 px : -0.000012 py : -0.000037 dz2 : 0.000005 d : 0.000012 dxz : 0.000003 dyz : 0.000002 dx2y2 : 0.000001 dxy : 0.000001 43 C s : 0.000098 s : 0.000098 pz : 0.000014 p : 0.000335 px : 0.000177 py : 0.000144 dz2 : -0.000003 d : -0.000071 dxz : -0.000035 dyz : -0.000028 dx2y2 : -0.000002 dxy : -0.000004 44 C s : -0.000022 s : -0.000022 pz : -0.000016 p : -0.000087 px : -0.000052 py : -0.000019 dz2 : 0.000007 d : 0.000012 dxz : 0.000001 dyz : 0.000002 dx2y2 : 0.000001 dxy : 0.000001 45 C s : -0.000021 s : -0.000021 pz : -0.000020 p : -0.000089 px : -0.000015 py : -0.000054 dz2 : 0.000005 d : 0.000012 dxz : 0.000004 dyz : 0.000002 dx2y2 : 0.000001 dxy : 0.000000 46 C s : 0.000003 s : 0.000003 pz : 0.000001 p : 0.000017 px : 0.000006 py : 0.000009 dz2 : 0.000000 d : -0.000001 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000001 dxy : -0.000000 47 C s : -0.000001 s : -0.000001 pz : -0.000001 p : -0.000025 px : -0.000009 py : -0.000015 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 48 C s : 0.000003 s : 0.000003 pz : 0.000002 p : 0.000014 px : 0.000004 py : 0.000008 dz2 : 0.000000 d : -0.000001 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000001 dxy : 0.000000 49 C s : 0.000090 s : 0.000090 pz : 0.000015 p : 0.000305 px : 0.000166 py : 0.000123 dz2 : -0.000002 d : -0.000043 dxz : -0.000019 dyz : -0.000018 dx2y2 : -0.000001 dxy : -0.000002 50 C s : -0.000014 s : -0.000014 pz : -0.000012 p : -0.000059 px : -0.000009 py : -0.000039 dz2 : 0.000005 d : 0.000011 dxz : 0.000003 dyz : 0.000002 dx2y2 : 0.000000 dxy : 0.000001 51 C s : 0.000003 s : 0.000003 pz : 0.000001 p : 0.000009 px : 0.000002 py : 0.000005 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000001 dxy : -0.000000 52 C s : -0.000000 s : -0.000000 pz : -0.000001 p : -0.000012 px : -0.000004 py : -0.000008 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 53 C s : 0.000003 s : 0.000003 pz : 0.000002 p : 0.000009 px : 0.000001 py : 0.000006 dz2 : 0.000000 d : 0.000001 dxz : 0.000001 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 54 C s : -0.000013 s : -0.000013 pz : -0.000006 p : -0.000053 px : -0.000034 py : -0.000013 dz2 : 0.000007 d : 0.000011 dxz : 0.000001 dyz : 0.000002 dx2y2 : 0.000001 dxy : 0.000001 55 C s : 0.000082 s : 0.000082 pz : 0.000018 p : 0.000281 px : 0.000149 py : 0.000115 dz2 : -0.000002 d : -0.000018 dxz : -0.000008 dyz : -0.000006 dx2y2 : -0.000001 dxy : -0.000001 56 C s : -0.000007 s : -0.000007 pz : -0.000001 p : -0.000026 px : -0.000005 py : -0.000021 dz2 : 0.000005 d : 0.000012 dxz : 0.000003 dyz : 0.000002 dx2y2 : 0.000000 dxy : 0.000001 57 C s : 0.000004 s : 0.000004 pz : 0.000001 p : 0.000006 px : 0.000003 py : 0.000002 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : 0.000001 dx2y2 : -0.000000 dxy : 0.000000 58 C 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 59 C s : 0.000003 s : 0.000003 pz : 0.000002 p : 0.000003 px : -0.000000 py : 0.000002 dz2 : 0.000000 d : 0.000001 dxz : 0.000001 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 60 C s : -0.000007 s : -0.000007 pz : -0.000001 p : -0.000026 px : -0.000019 py : -0.000006 dz2 : 0.000006 d : 0.000011 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000001 dxy : 0.000001 61 F s : 0.000000 s : 0.000000 pz : 0.000004 p : 0.000000 px : 0.000000 py : -0.000003 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 62 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 63 F s : 0.000000 s : 0.000000 pz : 0.000001 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 64 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 65 F s : 0.000000 s : 0.000000 pz : 0.000001 p : 0.000003 px : 0.000001 py : 0.000000 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 : 0.000003 p : 0.000004 px : 0.000001 py : -0.000001 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 67 F s : 0.000000 s : 0.000000 pz : 0.000001 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 68 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 69 F s : 0.000000 s : 0.000000 pz : 0.000001 p : 0.000002 px : -0.000000 py : 0.000002 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 70 F s : 0.000000 s : 0.000000 pz : 0.000005 p : -0.000002 px : -0.000000 py : -0.000006 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 : 0.000004 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 72 F s : 0.000000 s : 0.000000 pz : 0.000001 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 73 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 74 F s : 0.000000 s : 0.000000 pz : 0.000001 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 75 F s : 0.000000 s : 0.000000 pz : 0.000006 p : 0.000001 px : -0.000001 py : -0.000005 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 76 F s : -0.000000 s : -0.000000 pz : 0.000003 p : 0.000000 px : -0.000002 py : -0.000001 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 77 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 78 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 79 F s : 0.000000 s : 0.000000 pz : 0.000005 p : 0.000003 px : -0.000000 py : -0.000002 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 80 F s : 0.000000 s : 0.000000 pz : 0.000001 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 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 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 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 H s : -0.000000 s : -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 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 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 H s : 0.000000 s : 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 : -0.000001 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 104 C 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 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 H s : 0.000000 s : 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 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 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 128 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 25.0962 25.0000 -0.0962 7.8255 5.3987 2.4268 1 O 8.5293 8.0000 -0.5293 2.0646 2.0420 0.0227 2 H 0.6620 1.0000 0.3380 0.9016 0.9016 0.0000 3 N 7.3658 7.0000 -0.3658 3.0669 3.0632 0.0037 4 N 7.3066 7.0000 -0.3066 3.0900 3.0861 0.0039 5 N 7.3116 7.0000 -0.3116 3.1124 3.1086 0.0038 6 N 7.3791 7.0000 -0.3791 3.0659 3.0621 0.0038 7 O 8.4811 8.0000 -0.4811 2.0679 2.0446 0.0233 8 H 0.6388 1.0000 0.3612 0.8356 0.8356 0.0000 9 C 5.7315 6.0000 0.2685 3.9192 3.9191 0.0000 10 C 5.7290 6.0000 0.2710 3.9187 3.9187 0.0000 11 C 5.9595 6.0000 0.0405 3.6360 3.6360 0.0000 12 C 5.7337 6.0000 0.2663 3.9196 3.9196 0.0000 13 C 5.7323 6.0000 0.2677 3.9183 3.9183 0.0000 14 C 5.9622 6.0000 0.0378 3.6350 3.6350 0.0000 15 C 5.7358 6.0000 0.2642 3.9247 3.9247 0.0000 16 C 5.7342 6.0000 0.2658 3.9217 3.9216 0.0000 17 C 5.9635 6.0000 0.0365 3.6361 3.6361 0.0000 18 C 5.7434 6.0000 0.2566 3.9344 3.9343 0.0000 19 C 5.7435 6.0000 0.2565 3.9302 3.9302 0.0000 20 C 5.9608 6.0000 0.0392 3.6363 3.6363 0.0000 21 C 6.0938 6.0000 -0.0938 3.6768 3.6767 0.0000 22 C 6.0937 6.0000 -0.0937 3.6765 3.6764 0.0000 23 C 6.0961 6.0000 -0.0961 3.6802 3.6802 0.0000 24 C 6.0970 6.0000 -0.0970 3.6806 3.6806 0.0000 25 C 6.0931 6.0000 -0.0931 3.6747 3.6747 0.0000 26 C 6.0954 6.0000 -0.0954 3.6762 3.6761 0.0000 27 C 6.0971 6.0000 -0.0971 3.6783 3.6783 0.0000 28 C 6.0967 6.0000 -0.0967 3.6778 3.6778 0.0000 29 H 0.8847 1.0000 0.1153 0.9596 0.9596 0.0000 30 H 0.8840 1.0000 0.1160 0.9594 0.9594 0.0000 31 H 0.8850 1.0000 0.1150 0.9614 0.9614 0.0000 32 H 0.8847 1.0000 0.1153 0.9614 0.9614 0.0000 33 H 0.8863 1.0000 0.1137 0.9599 0.9599 0.0000 34 H 0.8845 1.0000 0.1155 0.9595 0.9595 0.0000 35 H 0.8856 1.0000 0.1144 0.9614 0.9614 0.0000 36 H 0.8856 1.0000 0.1144 0.9614 0.9614 0.0000 37 C 6.3728 6.0000 -0.3728 3.8531 3.8531 0.0000 38 C 5.7194 6.0000 0.2806 3.8963 3.8963 0.0000 39 C 5.7535 6.0000 0.2465 3.8476 3.8476 0.0000 40 C 6.0239 6.0000 -0.0239 3.6874 3.6874 0.0000 41 C 5.7506 6.0000 0.2494 3.8950 3.8950 0.0000 42 C 5.7126 6.0000 0.2874 3.9079 3.9079 0.0000 43 C 6.3718 6.0000 -0.3718 3.8538 3.8538 0.0000 44 C 5.7199 6.0000 0.2801 3.8958 3.8958 0.0000 45 C 5.7121 6.0000 0.2879 3.9085 3.9085 0.0000 46 C 5.7509 6.0000 0.2491 3.8945 3.8945 0.0000 47 C 6.0241 6.0000 -0.0241 3.6871 3.6871 0.0000 48 C 5.7536 6.0000 0.2464 3.8477 3.8477 0.0000 49 C 6.3718 6.0000 -0.3718 3.8524 3.8524 0.0000 50 C 5.7108 6.0000 0.2892 3.9071 3.9071 0.0000 51 C 5.7500 6.0000 0.2500 3.8938 3.8938 0.0000 52 C 6.0280 6.0000 -0.0280 3.6868 3.6868 0.0000 53 C 5.7529 6.0000 0.2471 3.8477 3.8477 0.0000 54 C 5.7201 6.0000 0.2799 3.8971 3.8971 0.0000 55 C 6.3712 6.0000 -0.3712 3.8516 3.8516 0.0000 56 C 5.7114 6.0000 0.2886 3.9094 3.9094 0.0000 57 C 5.7510 6.0000 0.2490 3.8950 3.8950 0.0000 58 C 6.0235 6.0000 -0.0235 3.6869 3.6869 0.0000 59 C 5.7540 6.0000 0.2460 3.8482 3.8482 0.0000 60 C 5.7200 6.0000 0.2800 3.8969 3.8969 0.0000 61 F 9.1437 9.0000 -0.1437 1.2593 1.2593 0.0000 62 N 7.3739 7.0000 -0.3739 3.6200 3.6200 0.0000 63 F 9.1456 9.0000 -0.1456 1.2525 1.2525 0.0000 64 F 9.1443 9.0000 -0.1443 1.2568 1.2568 0.0000 65 F 9.1437 9.0000 -0.1437 1.2519 1.2519 0.0000 66 F 9.1444 9.0000 -0.1444 1.2566 1.2566 0.0000 67 F 9.1436 9.0000 -0.1436 1.2520 1.2520 0.0000 68 N 7.3735 7.0000 -0.3735 3.6196 3.6196 0.0000 69 F 9.1454 9.0000 -0.1454 1.2528 1.2528 0.0000 70 F 9.1434 9.0000 -0.1434 1.2596 1.2596 0.0000 71 F 9.1444 9.0000 -0.1444 1.2565 1.2565 0.0000 72 F 9.1438 9.0000 -0.1438 1.2518 1.2518 0.0000 73 N 7.3737 7.0000 -0.3737 3.6201 3.6201 0.0000 74 F 9.1457 9.0000 -0.1457 1.2524 1.2524 0.0000 75 F 9.1438 9.0000 -0.1438 1.2592 1.2592 0.0000 76 F 9.1443 9.0000 -0.1443 1.2565 1.2565 0.0000 77 N 7.3741 7.0000 -0.3741 3.6200 3.6200 0.0000 78 F 9.1437 9.0000 -0.1437 1.2519 1.2519 0.0000 79 F 9.1438 9.0000 -0.1438 1.2593 1.2593 0.0000 80 F 9.1456 9.0000 -0.1456 1.2524 1.2524 0.0000 81 C 6.2209 6.0000 -0.2209 3.7466 3.7466 0.0000 82 C 6.2253 6.0000 -0.2253 3.6952 3.6952 0.0000 83 C 6.2274 6.0000 -0.2274 3.6928 3.6928 0.0000 84 H 0.8028 1.0000 0.1972 0.9517 0.9517 -0.0000 85 H 0.8021 1.0000 0.1979 0.9488 0.9488 -0.0000 86 H 0.8023 1.0000 0.1977 0.9530 0.9530 0.0000 87 H 0.8027 1.0000 0.1973 0.9489 0.9489 0.0000 88 H 0.7955 1.0000 0.2045 0.9606 0.9606 0.0000 89 H 0.8035 1.0000 0.1965 0.9530 0.9530 0.0000 90 C 6.2196 6.0000 -0.2196 3.7470 3.7470 -0.0000 91 C 6.2247 6.0000 -0.2247 3.6955 3.6955 0.0000 92 C 6.2279 6.0000 -0.2279 3.6927 3.6927 0.0000 93 H 0.8029 1.0000 0.1971 0.9490 0.9490 0.0000 94 H 0.7959 1.0000 0.2041 0.9606 0.9606 0.0000 95 H 0.8034 1.0000 0.1966 0.9529 0.9529 0.0000 96 H 0.8016 1.0000 0.1984 0.9483 0.9483 0.0000 97 H 0.8003 1.0000 0.1997 0.9505 0.9505 0.0000 98 H 0.7955 1.0000 0.2045 0.9596 0.9596 0.0000 99 H 0.8033 1.0000 0.1967 0.9520 0.9520 0.0000 100 H 0.8027 1.0000 0.1973 0.9490 0.9490 -0.0000 101 H 0.8025 1.0000 0.1975 0.9530 0.9530 0.0000 102 C 6.2200 6.0000 -0.2200 3.7468 3.7468 0.0000 103 C 6.2278 6.0000 -0.2278 3.6931 3.6931 0.0000 104 C 6.2253 6.0000 -0.2253 3.6955 3.6955 0.0000 105 H 0.8026 1.0000 0.1974 0.9488 0.9488 0.0000 106 H 0.8036 1.0000 0.1964 0.9529 0.9529 0.0000 107 H 0.7958 1.0000 0.2042 0.9606 0.9606 0.0000 108 H 0.8020 1.0000 0.1980 0.9485 0.9485 0.0000 109 H 0.7954 1.0000 0.2046 0.9595 0.9595 0.0000 110 H 0.8004 1.0000 0.1996 0.9505 0.9505 0.0000 111 H 0.8026 1.0000 0.1974 0.9530 0.9530 0.0000 112 H 0.8024 1.0000 0.1976 0.9489 0.9489 -0.0000 113 H 0.8034 1.0000 0.1966 0.9520 0.9520 0.0000 114 H 0.8021 1.0000 0.1979 0.9484 0.9484 0.0000 115 H 0.8002 1.0000 0.1998 0.9505 0.9505 0.0000 116 H 0.7955 1.0000 0.2045 0.9596 0.9596 0.0000 117 C 6.2198 6.0000 -0.2198 3.7469 3.7469 -0.0000 118 C 6.2277 6.0000 -0.2277 3.6927 3.6927 0.0000 119 C 6.2252 6.0000 -0.2252 3.6954 3.6954 -0.0000 120 H 0.8025 1.0000 0.1975 0.9530 0.9530 0.0000 121 H 0.8025 1.0000 0.1975 0.9490 0.9490 0.0000 122 H 0.8033 1.0000 0.1967 0.9519 0.9519 0.0000 123 H 0.8017 1.0000 0.1983 0.9484 0.9484 -0.0000 124 H 0.7957 1.0000 0.2043 0.9597 0.9597 0.0000 125 H 0.8003 1.0000 0.1997 0.9504 0.9504 -0.0000 126 H 0.8028 1.0000 0.1972 0.9489 0.9489 0.0000 127 H 0.8034 1.0000 0.1966 0.9529 0.9529 0.0000 128 H 0.7957 1.0000 0.2043 0.9606 0.9606 0.0000 Mayer bond orders larger than 0.1 B( 0-Mn, 1-O ) : 1.2384 B( 0-Mn, 3-N ) : 0.6420 B( 0-Mn, 4-N ) : 0.6418 B( 0-Mn, 5-N ) : 0.6424 B( 0-Mn, 6-N ) : 0.6396 B( 0-Mn, 7-O ) : 1.3296 B( 1-O , 2-H ) : 0.8696 B( 3-N , 9-C ) : 1.1781 B( 3-N , 10-C ) : 1.1852 B( 4-N , 18-C ) : 1.1933 B( 4-N , 19-C ) : 1.1833 B( 5-N , 15-C ) : 1.1915 B( 5-N , 16-C ) : 1.1964 B( 6-N , 12-C ) : 1.1705 B( 6-N , 13-C ) : 1.1765 B( 7-O , 8-H ) : 0.7729 B( 9-C , 11-C ) : 1.2668 B( 9-C , 22-C ) : 1.1605 B( 10-C , 20-C ) : 1.2690 B( 10-C , 21-C ) : 1.1605 B( 11-C , 12-C ) : 1.2751 B( 11-C , 55-C ) : 0.9651 B( 12-C , 23-C ) : 1.1648 B( 13-C , 14-C ) : 1.2752 B( 13-C , 24-C ) : 1.1648 B( 14-C , 15-C ) : 1.2649 B( 14-C , 49-C ) : 0.9649 B( 15-C , 25-C ) : 1.1538 B( 16-C , 17-C ) : 1.2664 B( 16-C , 26-C ) : 1.1542 B( 17-C , 18-C ) : 1.2745 B( 17-C , 43-C ) : 0.9655 B( 18-C , 27-C ) : 1.1576 B( 19-C , 20-C ) : 1.2731 B( 19-C , 28-C ) : 1.1574 B( 20-C , 37-C ) : 0.9654 B( 21-C , 22-C ) : 1.4646 B( 21-C , 29-H ) : 0.9661 B( 22-C , 30-H ) : 0.9660 B( 23-C , 24-C ) : 1.4615 B( 23-C , 31-H ) : 0.9686 B( 24-C , 32-H ) : 0.9682 B( 25-C , 26-C ) : 1.4695 B( 25-C , 33-H ) : 0.9664 B( 26-C , 34-H ) : 0.9661 B( 27-C , 28-C ) : 1.4661 B( 27-C , 35-H ) : 0.9683 B( 28-C , 36-H ) : 0.9683 B( 37-C , 38-C ) : 1.3280 B( 37-C , 40-C ) : 0.1157 B( 37-C , 42-C ) : 1.3549 B( 38-C , 39-C ) : 1.2730 B( 38-C , 79-F ) : 1.1876 B( 39-C , 40-C ) : 1.3088 B( 39-C , 80-F ) : 1.1355 B( 40-C , 41-C ) : 1.3471 B( 40-C , 77-N ) : 0.8776 B( 41-C , 42-C ) : 1.2599 B( 41-C , 78-F ) : 1.1458 B( 42-C , 76-F ) : 1.1784 B( 43-C , 44-C ) : 1.3279 B( 43-C , 45-C ) : 1.3555 B( 43-C , 47-C ) : 0.1157 B( 44-C , 48-C ) : 1.2730 B( 44-C , 75-F ) : 1.1869 B( 45-C , 46-C ) : 1.2594 B( 45-C , 71-F ) : 1.1787 B( 46-C , 47-C ) : 1.3471 B( 46-C , 72-F ) : 1.1457 B( 47-C , 48-C ) : 1.3089 B( 47-C , 73-N ) : 0.8776 B( 48-C , 74-F ) : 1.1357 B( 49-C , 50-C ) : 1.3546 B( 49-C , 52-C ) : 0.1156 B( 49-C , 54-C ) : 1.3283 B( 50-C , 51-C ) : 1.2596 B( 50-C , 66-F ) : 1.1791 B( 51-C , 52-C ) : 1.3468 B( 51-C , 67-F ) : 1.1460 B( 52-C , 53-C ) : 1.3079 B( 52-C , 68-N ) : 0.8784 B( 53-C , 54-C ) : 1.2736 B( 53-C , 69-F ) : 1.1358 B( 54-C , 70-F ) : 1.1870 B( 55-C , 56-C ) : 1.3552 B( 55-C , 58-C ) : 0.1156 B( 55-C , 60-C ) : 1.3282 B( 56-C , 57-C ) : 1.2597 B( 56-C , 64-F ) : 1.1796 B( 57-C , 58-C ) : 1.3471 B( 57-C , 65-F ) : 1.1459 B( 58-C , 59-C ) : 1.3088 B( 58-C , 62-N ) : 0.8778 B( 59-C , 60-C ) : 1.2733 B( 59-C , 63-F ) : 1.1356 B( 60-C , 61-F ) : 1.1874 B( 62-N ,117-C ) : 0.9120 B( 62-N ,118-C ) : 0.8814 B( 62-N ,119-C ) : 0.8827 B( 68-N , 81-C ) : 0.9120 B( 68-N , 82-C ) : 0.8824 B( 68-N , 83-C ) : 0.8813 B( 73-N ,102-C ) : 0.9119 B( 73-N ,103-C ) : 0.8816 B( 73-N ,104-C ) : 0.8828 B( 77-N , 90-C ) : 0.9120 B( 77-N , 91-C ) : 0.8827 B( 77-N , 92-C ) : 0.8814 B( 81-C , 84-H ) : 0.9286 B( 81-C , 85-H ) : 0.9231 B( 81-C , 86-H ) : 0.9266 B( 82-C , 87-H ) : 0.9299 B( 82-C , 88-H ) : 0.9199 B( 82-C , 89-H ) : 0.9300 B( 83-C ,114-H ) : 0.9292 B( 83-C ,115-H ) : 0.9292 B( 83-C ,116-H ) : 0.9224 B( 90-C , 99-H ) : 0.9286 B( 90-C ,100-H ) : 0.9234 B( 90-C ,101-H ) : 0.9269 B( 91-C , 93-H ) : 0.9299 B( 91-C , 94-H ) : 0.9203 B( 91-C , 95-H ) : 0.9300 B( 92-C , 96-H ) : 0.9292 B( 92-C , 97-H ) : 0.9293 B( 92-C , 98-H ) : 0.9222 B(102-C ,111-H ) : 0.9269 B(102-C ,112-H ) : 0.9233 B(102-C ,113-H ) : 0.9286 B(103-C ,108-H ) : 0.9293 B(103-C ,109-H ) : 0.9222 B(103-C ,110-H ) : 0.9293 B(104-C ,105-H ) : 0.9298 B(104-C ,106-H ) : 0.9300 B(104-C ,107-H ) : 0.9202 B(117-C ,120-H ) : 0.9269 B(117-C ,121-H ) : 0.9234 B(117-C ,122-H ) : 0.9286 B(118-C ,123-H ) : 0.9292 B(118-C ,124-H ) : 0.9223 B(118-C ,125-H ) : 0.9292 B(119-C ,126-H ) : 0.9299 B(119-C ,127-H ) : 0.9299 B(119-C ,128-H ) : 0.9201 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 54 sec Total time .... 174.632 sec Sum of individual times .... 164.540 sec ( 94.2%) Fock matrix formation .... 145.156 sec ( 83.1%) Split-RI-J .... 14.770 sec ( 10.2% of F) Chain of spheres X .... 116.938 sec ( 80.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 4.836 sec ( 3.3% of F) Basis function eval. .... 0.589 sec ( 12.2% of XC) Density eval. .... 1.371 sec ( 28.4% of XC) XC-Functional eval. .... 0.063 sec ( 1.3% of XC) XC-Potential eval. .... 1.672 sec ( 34.6% of XC) Diagonalization .... 1.099 sec ( 0.6%) Density matrix formation .... 0.385 sec ( 0.2%) Population analysis .... 2.390 sec ( 1.4%) Initial guess .... 2.872 sec ( 1.6%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 2.474 sec ( 1.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.042 sec ( 0.6%) Grid generation .... 11.595 sec ( 6.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -5486.824449783256 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 018_Freq_OH+.gbw Electron density file ... 018_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.008917, 0.002187 -0.514799) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -0.16089 -0.07240 3.87570 Nuclear contribution : 0.75235 -0.47532 -5.30164 ----------------------------------------- Total Dipole Moment : 0.59146 -0.54772 -1.42594 ----------------------------------------- Magnitude (a.u.) : 1.63802 Magnitude (Debye) : 4.16353 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.000663 0.000572 0.000335 Rotational constants in MHz : 19.885707 17.159642 10.034036 Dipole components along the rotational axes: x,y,z [a.u.] : 0.600015 -0.535303 -1.427080 x,y,z [Debye]: 1.525116 -1.360633 -3.627349 ************************************************************ * 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 ... 129 Basis set dimensions ... 1410 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 ( 0.3 sec) Building xc-kernel on the final grid ... done ( 0.4 sec) done ( 2.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 3156.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 10.4 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 13): done ( 1.4 sec) IBatch 2 (of 13): done ( 47.8 sec) IBatch 3 (of 13): done ( 48.3 sec) IBatch 4 (of 13): done ( 46.1 sec) IBatch 5 (of 13): done ( 45.5 sec) IBatch 6 (of 13): done ( 46.4 sec) IBatch 7 (of 13): done ( 44.4 sec) IBatch 8 (of 13): done ( 45.1 sec) IBatch 9 (of 13): done ( 44.3 sec) IBatch 10 (of 13): done ( 37.5 sec) IBatch 11 (of 13): done ( 37.0 sec) IBatch 12 (of 13): done ( 39.3 sec) IBatch 13 (of 13): done ( 33.7 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 7.0 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 13): IBatch 2 (of 13): IBatch 3 (of 13): IBatch 4 (of 13): IBatch 5 (of 13): IBatch 6 (of 13): IBatch 7 (of 13): IBatch 8 (of 13): IBatch 9 (of 13): IBatch 10 (of 13): IBatch 11 (of 13): IBatch 12 (of 13): IBatch 13 (of 13): done ( 32.0 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 98.3 sec) Calculating energy weighted overlap derivatives ... done ( 15.1 sec) Two electron integral derivatives (RI) ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 818.9 sec) Exchange-correlation integral derivatives ... IBatch 1 (of 3): IBatch 2 (of 3): IBatch 3 (of 3): done ( 511.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 186.9 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 9): IBatch 2 (of 9): IBatch 3 (of 9): IBatch 4 (of 9): IBatch 5 (of 9): IBatch 6 (of 9): IBatch 7 (of 9): IBatch 8 (of 9): IBatch 9 (of 9): done ( 4413.4 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 ( 46.3 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 4.6 sec) Transforming and finalizing RHSs ... done ( 537.9 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.064183713561 CP-SCF ITERATION 2: 0.006846286808 CP-SCF ITERATION 3: 0.002318448269 CP-SCF ITERATION 4: 0.000385466025 CP-SCF ITERATION 5: 0.000093150536 CP-SCF ITERATION 6: 0.000018110652 CP-SCF ITERATION 7: 0.000003571771 CP-SCF ITERATION 8: 0.000001167868 CP-SCF ITERATION 9: 0.000000454425 CP-SCF ITERATION 10: 0.000000114281 CP-SCF ITERATION 11: 0.000000022460 CP-SCF ITERATION 12: 0.000000009790 IBatch 2 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.014129614746 CP-SCF ITERATION 2: 0.001913004883 CP-SCF ITERATION 3: 0.000525920196 CP-SCF ITERATION 4: 0.000071643512 CP-SCF ITERATION 5: 0.000015058203 CP-SCF ITERATION 6: 0.000002852798 CP-SCF ITERATION 7: 0.000000348074 CP-SCF ITERATION 8: 0.000000127486 CP-SCF ITERATION 9: 0.000000056949 CP-SCF ITERATION 10: 0.000000016719 CP-SCF ITERATION 11: 0.000000010708 CP-SCF ITERATION 12: 0.000000009230 IBatch 3 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.014095715463 CP-SCF ITERATION 2: 0.000619826483 CP-SCF ITERATION 3: 0.000216141361 CP-SCF ITERATION 4: 0.000061828302 CP-SCF ITERATION 5: 0.000011130654 CP-SCF ITERATION 6: 0.000002181453 CP-SCF ITERATION 7: 0.000000138002 CP-SCF ITERATION 8: 0.000000075333 CP-SCF ITERATION 9: 0.000000115116 CP-SCF ITERATION 10: 0.000000105633 CP-SCF ITERATION 11: 0.000000149662 CP-SCF ITERATION 12: 0.000000249597 CP-SCF ITERATION 13: 0.000000263897 CP-SCF ITERATION 14: 0.000000512722 CP-SCF ITERATION 15: 0.000000965363 CP-SCF ITERATION 16: 0.000000752777 CP-SCF ITERATION 17: 0.000000617680 CP-SCF ITERATION 18: 0.000000086418 CP-SCF ITERATION 19: 0.000000587579 CP-SCF ITERATION 20: 0.000000667732 CP-SCF ITERATION 21: 0.000000009760 IBatch 4 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001505030852 CP-SCF ITERATION 2: 0.000197857719 CP-SCF ITERATION 3: 0.000023543406 CP-SCF ITERATION 4: 0.000004345559 CP-SCF ITERATION 5: 0.000000905808 CP-SCF ITERATION 6: 0.000000141974 CP-SCF ITERATION 7: 0.000000022066 CP-SCF ITERATION 8: 0.000000009797 IBatch 5 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.000428187086 CP-SCF ITERATION 2: 0.000091747823 CP-SCF ITERATION 3: 0.000006629187 CP-SCF ITERATION 4: 0.000000947654 CP-SCF ITERATION 5: 0.000000244133 CP-SCF ITERATION 6: 0.000000037653 CP-SCF ITERATION 7: 0.000000010795 CP-SCF ITERATION 8: 0.000000035896 CP-SCF ITERATION 9: 0.000000079152 CP-SCF ITERATION 10: 0.000000156002 CP-SCF ITERATION 11: 0.000000155719 CP-SCF ITERATION 12: 0.000000856820 CP-SCF ITERATION 13: 0.000006222378 CP-SCF ITERATION 14: 0.000001929536 CP-SCF ITERATION 15: 0.000002082005 CP-SCF ITERATION 16: 0.000000020730 CP-SCF ITERATION 17: 0.000000010942 CP-SCF ITERATION 18: 0.000000010527 CP-SCF ITERATION 19: 0.000000520642 CP-SCF ITERATION 20: 0.000000009888 IBatch 6 (of 6) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.000427856374 CP-SCF ITERATION 2: 0.000091798406 CP-SCF ITERATION 3: 0.000006693539 CP-SCF ITERATION 4: 0.000000948877 CP-SCF ITERATION 5: 0.000000243251 CP-SCF ITERATION 6: 0.000000038150 CP-SCF ITERATION 7: 0.000000009478 ... done ( 49870.4 sec) Forming perturbed density Hessian contributions ... done ( 83.4 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 ( 63.8 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 4.2 sec) 2nd integral derivative contribs (RI) ... done ( 2478.0 sec) Exchange-correlation Hessian ... done ( 170.6 sec) Dipol derivatives ... done ( 256.6 sec) Total SCF Hessian time: 0 days 18 hours 5 min 1 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 15863.1 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: -39.20 cm**-1 ***imaginary mode*** 7: -38.06 cm**-1 ***imaginary mode*** 8: -37.38 cm**-1 ***imaginary mode*** 9: -36.82 cm**-1 ***imaginary mode*** 10: -27.20 cm**-1 ***imaginary mode*** 11: -26.92 cm**-1 ***imaginary mode*** 12: -25.24 cm**-1 ***imaginary mode*** 13: -23.99 cm**-1 ***imaginary mode*** 14: -10.61 cm**-1 ***imaginary mode*** 15: -10.08 cm**-1 ***imaginary mode*** 16: 7.59 cm**-1 17: 11.42 cm**-1 18: 35.44 cm**-1 19: 36.67 cm**-1 20: 37.96 cm**-1 21: 38.55 cm**-1 22: 42.39 cm**-1 23: 47.11 cm**-1 24: 53.14 cm**-1 25: 56.86 cm**-1 26: 57.51 cm**-1 27: 71.59 cm**-1 28: 83.51 cm**-1 29: 95.51 cm**-1 30: 97.83 cm**-1 31: 99.97 cm**-1 32: 112.01 cm**-1 33: 122.64 cm**-1 34: 123.16 cm**-1 35: 123.23 cm**-1 36: 123.61 cm**-1 37: 125.45 cm**-1 38: 127.51 cm**-1 39: 129.46 cm**-1 40: 130.06 cm**-1 41: 131.15 cm**-1 42: 132.93 cm**-1 43: 142.07 cm**-1 44: 143.16 cm**-1 45: 152.73 cm**-1 46: 156.36 cm**-1 47: 158.69 cm**-1 48: 160.92 cm**-1 49: 167.29 cm**-1 50: 194.23 cm**-1 51: 198.88 cm**-1 52: 209.43 cm**-1 53: 210.91 cm**-1 54: 211.69 cm**-1 55: 212.58 cm**-1 56: 221.27 cm**-1 57: 241.03 cm**-1 58: 241.99 cm**-1 59: 243.53 cm**-1 60: 243.82 cm**-1 61: 244.33 cm**-1 62: 244.57 cm**-1 63: 245.82 cm**-1 64: 247.40 cm**-1 65: 251.27 cm**-1 66: 262.55 cm**-1 67: 262.73 cm**-1 68: 266.20 cm**-1 69: 272.25 cm**-1 70: 273.26 cm**-1 71: 274.78 cm**-1 72: 275.36 cm**-1 73: 275.66 cm**-1 74: 276.22 cm**-1 75: 291.55 cm**-1 76: 298.76 cm**-1 77: 301.48 cm**-1 78: 301.80 cm**-1 79: 302.37 cm**-1 80: 304.09 cm**-1 81: 304.62 cm**-1 82: 305.49 cm**-1 83: 307.24 cm**-1 84: 308.49 cm**-1 85: 314.31 cm**-1 86: 314.99 cm**-1 87: 315.61 cm**-1 88: 321.59 cm**-1 89: 322.71 cm**-1 90: 323.06 cm**-1 91: 327.25 cm**-1 92: 332.16 cm**-1 93: 344.07 cm**-1 94: 365.93 cm**-1 95: 366.82 cm**-1 96: 366.95 cm**-1 97: 367.97 cm**-1 98: 371.58 cm**-1 99: 380.27 cm**-1 100: 380.43 cm**-1 101: 384.36 cm**-1 102: 384.70 cm**-1 103: 386.92 cm**-1 104: 389.68 cm**-1 105: 393.16 cm**-1 106: 393.77 cm**-1 107: 393.79 cm**-1 108: 394.17 cm**-1 109: 407.32 cm**-1 110: 408.48 cm**-1 111: 423.10 cm**-1 112: 423.89 cm**-1 113: 430.41 cm**-1 114: 432.55 cm**-1 115: 434.17 cm**-1 116: 441.59 cm**-1 117: 441.64 cm**-1 118: 441.81 cm**-1 119: 441.90 cm**-1 120: 445.94 cm**-1 121: 447.02 cm**-1 122: 447.36 cm**-1 123: 449.32 cm**-1 124: 450.32 cm**-1 125: 462.28 cm**-1 126: 468.05 cm**-1 127: 468.82 cm**-1 128: 469.79 cm**-1 129: 484.67 cm**-1 130: 497.42 cm**-1 131: 499.13 cm**-1 132: 502.91 cm**-1 133: 513.05 cm**-1 134: 514.69 cm**-1 135: 521.86 cm**-1 136: 527.53 cm**-1 137: 531.46 cm**-1 138: 532.03 cm**-1 139: 532.59 cm**-1 140: 533.30 cm**-1 141: 560.35 cm**-1 142: 601.45 cm**-1 143: 601.57 cm**-1 144: 601.67 cm**-1 145: 601.76 cm**-1 146: 623.96 cm**-1 147: 657.72 cm**-1 148: 666.81 cm**-1 149: 669.19 cm**-1 150: 671.45 cm**-1 151: 672.91 cm**-1 152: 676.60 cm**-1 153: 676.86 cm**-1 154: 677.24 cm**-1 155: 682.00 cm**-1 156: 682.79 cm**-1 157: 689.11 cm**-1 158: 694.57 cm**-1 159: 704.55 cm**-1 160: 705.71 cm**-1 161: 707.15 cm**-1 162: 713.70 cm**-1 163: 717.07 cm**-1 164: 735.14 cm**-1 165: 736.13 cm**-1 166: 737.27 cm**-1 167: 743.93 cm**-1 168: 761.37 cm**-1 169: 762.59 cm**-1 170: 775.82 cm**-1 171: 786.46 cm**-1 172: 791.30 cm**-1 173: 793.13 cm**-1 174: 803.79 cm**-1 175: 804.24 cm**-1 176: 811.55 cm**-1 177: 812.57 cm**-1 178: 818.10 cm**-1 179: 818.31 cm**-1 180: 818.73 cm**-1 181: 821.26 cm**-1 182: 830.92 cm**-1 183: 832.50 cm**-1 184: 833.07 cm**-1 185: 840.27 cm**-1 186: 842.44 cm**-1 187: 843.67 cm**-1 188: 857.66 cm**-1 189: 918.54 cm**-1 190: 932.62 cm**-1 191: 934.08 cm**-1 192: 935.37 cm**-1 193: 936.52 cm**-1 194: 937.06 cm**-1 195: 937.87 cm**-1 196: 946.56 cm**-1 197: 955.53 cm**-1 198: 955.83 cm**-1 199: 955.94 cm**-1 200: 956.32 cm**-1 201: 960.08 cm**-1 202: 961.40 cm**-1 203: 962.79 cm**-1 204: 967.85 cm**-1 205: 1010.19 cm**-1 206: 1011.29 cm**-1 207: 1011.78 cm**-1 208: 1014.83 cm**-1 209: 1033.67 cm**-1 210: 1035.89 cm**-1 211: 1036.10 cm**-1 212: 1036.16 cm**-1 213: 1038.25 cm**-1 214: 1046.36 cm**-1 215: 1047.07 cm**-1 216: 1056.21 cm**-1 217: 1062.84 cm**-1 218: 1062.94 cm**-1 219: 1062.96 cm**-1 220: 1063.12 cm**-1 221: 1069.23 cm**-1 222: 1071.56 cm**-1 223: 1076.46 cm**-1 224: 1086.10 cm**-1 225: 1128.34 cm**-1 226: 1128.37 cm**-1 227: 1128.90 cm**-1 228: 1129.09 cm**-1 229: 1133.03 cm**-1 230: 1133.04 cm**-1 231: 1133.33 cm**-1 232: 1133.40 cm**-1 233: 1164.29 cm**-1 234: 1172.73 cm**-1 235: 1173.06 cm**-1 236: 1177.09 cm**-1 237: 1200.72 cm**-1 238: 1200.77 cm**-1 239: 1200.98 cm**-1 240: 1201.21 cm**-1 241: 1233.91 cm**-1 242: 1238.64 cm**-1 243: 1238.66 cm**-1 244: 1238.67 cm**-1 245: 1238.75 cm**-1 246: 1246.84 cm**-1 247: 1247.06 cm**-1 248: 1247.23 cm**-1 249: 1247.39 cm**-1 250: 1247.51 cm**-1 251: 1248.16 cm**-1 252: 1282.13 cm**-1 253: 1282.44 cm**-1 254: 1282.66 cm**-1 255: 1283.65 cm**-1 256: 1285.40 cm**-1 257: 1337.17 cm**-1 258: 1338.73 cm**-1 259: 1345.61 cm**-1 260: 1350.84 cm**-1 261: 1358.03 cm**-1 262: 1358.26 cm**-1 263: 1362.97 cm**-1 264: 1377.30 cm**-1 265: 1377.48 cm**-1 266: 1377.67 cm**-1 267: 1378.00 cm**-1 268: 1378.07 cm**-1 269: 1393.41 cm**-1 270: 1395.90 cm**-1 271: 1404.43 cm**-1 272: 1404.46 cm**-1 273: 1404.56 cm**-1 274: 1405.12 cm**-1 275: 1405.15 cm**-1 276: 1405.28 cm**-1 277: 1405.73 cm**-1 278: 1406.19 cm**-1 279: 1411.40 cm**-1 280: 1413.17 cm**-1 281: 1422.43 cm**-1 282: 1422.50 cm**-1 283: 1422.54 cm**-1 284: 1422.78 cm**-1 285: 1433.63 cm**-1 286: 1434.15 cm**-1 287: 1434.58 cm**-1 288: 1434.73 cm**-1 289: 1435.83 cm**-1 290: 1436.18 cm**-1 291: 1436.82 cm**-1 292: 1436.88 cm**-1 293: 1444.42 cm**-1 294: 1444.48 cm**-1 295: 1444.51 cm**-1 296: 1444.62 cm**-1 297: 1450.92 cm**-1 298: 1450.98 cm**-1 299: 1451.07 cm**-1 300: 1451.38 cm**-1 301: 1459.62 cm**-1 302: 1459.69 cm**-1 303: 1459.71 cm**-1 304: 1459.94 cm**-1 305: 1479.67 cm**-1 306: 1479.83 cm**-1 307: 1479.84 cm**-1 308: 1480.14 cm**-1 309: 1483.65 cm**-1 310: 1483.95 cm**-1 311: 1484.43 cm**-1 312: 1484.68 cm**-1 313: 1505.10 cm**-1 314: 1508.48 cm**-1 315: 1519.86 cm**-1 316: 1525.14 cm**-1 317: 1540.04 cm**-1 318: 1540.51 cm**-1 319: 1549.23 cm**-1 320: 1551.21 cm**-1 321: 1552.40 cm**-1 322: 1555.20 cm**-1 323: 1557.38 cm**-1 324: 1562.66 cm**-1 325: 1579.98 cm**-1 326: 1590.37 cm**-1 327: 1598.12 cm**-1 328: 1606.45 cm**-1 329: 1610.03 cm**-1 330: 1615.24 cm**-1 331: 1634.80 cm**-1 332: 1655.15 cm**-1 333: 1671.18 cm**-1 334: 1671.25 cm**-1 335: 1671.42 cm**-1 336: 1672.30 cm**-1 337: 1708.14 cm**-1 338: 1708.37 cm**-1 339: 1708.55 cm**-1 340: 1708.96 cm**-1 341: 3080.22 cm**-1 342: 3080.54 cm**-1 343: 3080.78 cm**-1 344: 3081.32 cm**-1 345: 3084.40 cm**-1 346: 3084.95 cm**-1 347: 3085.12 cm**-1 348: 3085.21 cm**-1 349: 3093.39 cm**-1 350: 3093.41 cm**-1 351: 3093.44 cm**-1 352: 3093.51 cm**-1 353: 3192.98 cm**-1 354: 3193.37 cm**-1 355: 3193.62 cm**-1 356: 3194.35 cm**-1 357: 3196.11 cm**-1 358: 3196.81 cm**-1 359: 3196.83 cm**-1 360: 3197.21 cm**-1 361: 3208.32 cm**-1 362: 3208.38 cm**-1 363: 3208.42 cm**-1 364: 3208.42 cm**-1 365: 3225.52 cm**-1 366: 3225.83 cm**-1 367: 3226.06 cm**-1 368: 3226.06 cm**-1 369: 3229.64 cm**-1 370: 3229.80 cm**-1 371: 3230.24 cm**-1 372: 3230.38 cm**-1 373: 3235.08 cm**-1 374: 3235.15 cm**-1 375: 3236.06 cm**-1 376: 3237.11 cm**-1 377: 3247.45 cm**-1 378: 3247.88 cm**-1 379: 3255.11 cm**-1 380: 3255.19 cm**-1 381: 3264.32 cm**-1 382: 3264.61 cm**-1 383: 3271.76 cm**-1 384: 3271.90 cm**-1 385: 3729.81 cm**-1 386: 3804.53 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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-0.021950) 29: 95.51 0.049493 ( -0.126719 0.038062 -0.178848) 30: 97.83 0.066648 ( -0.007817 -0.065328 0.249637) 31: 99.97 5.160677 ( 0.008289 0.023352 -2.271577) 32: 112.01 0.348979 ( 0.007567 -0.012326 0.590568) 33: 122.64 0.799524 ( -0.069247 0.890971 0.029995) 34: 123.16 0.091483 ( -0.065929 -0.199434 -0.217631) 35: 123.23 0.220006 ( -0.421396 -0.042536 0.201551) 36: 123.61 0.025603 ( -0.151814 -0.047173 0.018178) 37: 125.45 0.513330 ( 0.045503 0.449021 -0.556453) 38: 127.51 0.750158 ( 0.025137 -0.106899 -0.859127) 39: 129.46 7.158211 ( -0.072894 -0.139192 -2.670866) 40: 130.06 0.435389 ( -0.073481 0.174562 -0.632074) 41: 131.15 0.285426 ( -0.506123 -0.055154 -0.161937) 42: 132.93 0.210577 ( -0.019740 -0.016702 -0.458157) 43: 142.07 0.393860 ( 0.079743 0.470265 0.407863) 44: 143.16 1.848333 ( -1.276412 0.211511 -0.417574) 45: 152.73 0.163840 ( -0.111316 0.372106 0.113953) 46: 156.36 0.169472 ( 0.296274 -0.169139 -0.230403) 47: 158.69 0.797498 ( 0.131276 -0.882208 0.044415) 48: 160.92 0.290261 ( -0.353930 -0.218875 -0.342182) 49: 167.29 0.059945 ( -0.023436 -0.236920 -0.057135) 50: 194.23 6.925930 ( -2.240440 -1.186237 0.706542) 51: 198.88 8.366067 ( 2.029252 2.057191 -0.127163) 52: 209.43 2.098740 ( -1.103988 -0.934602 0.080438) 53: 210.91 1.982346 ( -0.092479 1.394575 0.170162) 54: 211.69 1.643144 ( 0.182338 1.268279 0.036937) 55: 212.58 7.748131 ( 0.132577 -0.054567 2.779852) 56: 221.27 114.992656 ( 7.549849 7.611940 0.225389) 57: 241.03 0.255738 ( 0.308800 0.334479 0.220237) 58: 241.99 3.096791 ( 0.473076 -0.872173 1.453377) 59: 243.53 2.311090 ( -0.383165 -0.307847 -1.438577) 60: 243.82 3.728625 ( -0.852928 1.200529 1.248947) 61: 244.33 3.227193 ( -1.461729 1.037552 -0.118438) 62: 244.57 2.926771 ( -0.528319 -0.064566 1.625879) 63: 245.82 4.155218 ( 0.721261 -1.829418 0.536870) 64: 247.40 1.012525 ( 0.163365 0.053543 -0.991449) 65: 251.27 0.004827 ( -0.012524 0.050107 0.046474) 66: 262.55 2.516962 ( 0.966584 1.257979 -0.012876) 67: 262.73 1.815259 ( -1.081073 -0.753973 0.279404) 68: 266.20 1.912907 ( 0.444114 -1.223752 0.467014) 69: 272.25 0.552413 ( 0.550701 -0.473539 0.157803) 70: 273.26 0.974375 ( -0.103036 0.119749 0.974381) 71: 274.78 8.502453 ( -0.482330 0.426882 -2.843867) 72: 275.36 9.341756 ( 2.409518 1.827369 0.443510) 73: 275.66 11.443335 ( -3.209634 0.613838 0.874523) 74: 276.22 0.044447 ( 0.155921 -0.136165 -0.039935) 75: 291.55 26.014810 ( -3.648358 3.536216 -0.446619) 76: 298.76 14.513088 ( 0.340744 1.121230 3.624890) 77: 301.48 8.542044 ( 0.023464 2.896556 0.389178) 78: 301.80 2.313651 ( 1.239018 -0.218429 0.854853) 79: 302.37 2.286791 ( -0.681416 1.338982 0.172017) 80: 304.09 10.332710 ( 3.114789 0.623232 0.492320) 81: 304.62 5.662776 ( 2.087792 -0.939649 -0.648815) 82: 305.49 7.305615 ( -0.064804 2.524239 -0.964174) 83: 307.24 0.459419 ( 0.005752 -0.652834 -0.182191) 84: 308.49 9.997014 ( -2.097767 -2.269374 -0.668082) 85: 314.31 1.003784 ( -0.636354 -0.387289 -0.669959) 86: 314.99 7.081467 ( -0.474940 -0.131407 -2.615078) 87: 315.61 4.346171 ( 1.896238 0.603611 -0.621374) 88: 321.59 6.967784 ( -0.949378 -2.399342 -0.556440) 89: 322.71 7.731385 ( -1.201299 -2.294033 -1.012759) 90: 323.06 0.766114 ( -0.082988 0.647078 -0.583538) 91: 327.25 54.645757 ( -5.116005 5.331471 -0.218335) 92: 332.16 8.361765 ( 1.923605 -2.155770 0.119014) 93: 344.07 43.715604 ( 4.542861 -4.799694 0.202377) 94: 365.93 4.204222 ( -0.796108 -1.827251 -0.481236) 95: 366.82 7.242023 ( 1.538684 -2.170306 0.405273) 96: 366.95 9.598156 ( 3.070714 0.368885 -0.181097) 97: 367.97 4.035195 ( 2.001091 0.175302 0.009975) 98: 371.58 0.247182 ( -0.175195 0.037591 0.463763) 99: 380.27 10.026535 ( -0.638045 -3.101373 -0.030294) 100: 380.43 3.251000 ( -0.915101 1.553044 -0.040557) 101: 384.36 0.520632 ( 0.686621 0.183053 -0.125200) 102: 384.70 0.573551 ( 0.408087 0.636973 -0.035799) 103: 386.92 5.379847 ( 2.310274 0.099255 -0.180632) 104: 389.68 2.250181 ( -0.027586 -1.497101 0.090049) 105: 393.16 2.895209 ( -0.811590 1.484244 0.183167) 106: 393.77 2.471262 ( 1.532833 -0.278288 -0.210336) 107: 393.79 4.175733 ( -0.964583 -1.801464 -0.006414) 108: 394.17 2.770160 ( 1.632770 -0.139707 0.291039) 109: 407.32 23.518672 ( -0.205234 -4.806230 -0.613765) 110: 408.48 40.952144 ( 6.340895 -0.380918 0.774657) 111: 423.10 0.778813 ( 0.000037 -0.048266 -0.881183) 112: 423.89 0.001470 ( 0.013509 -0.027156 -0.023455) 113: 430.41 0.157061 ( -0.042579 0.085454 -0.384637) 114: 432.55 2.812667 ( -1.664492 0.095628 -0.181624) 115: 434.17 4.332551 ( -0.056016 -2.048338 -0.365681) 116: 441.59 2.899640 ( -1.178030 -1.191024 -0.305527) 117: 441.64 3.197908 ( -1.758862 0.322608 -0.015410) 118: 441.81 1.687642 ( -0.565110 1.119120 -0.340385) 119: 441.90 1.144369 ( -0.617860 0.358811 0.796161) 120: 445.94 0.004188 ( 0.059468 -0.025461 -0.001832) 121: 447.02 4.329371 ( -0.542939 -2.002047 -0.162461) 122: 447.36 6.274231 ( 2.458538 -0.475663 0.059733) 123: 449.32 0.362555 ( -0.472496 0.370452 0.045479) 124: 450.32 1.049324 ( -0.039341 0.031179 -1.023134) 125: 462.28 0.013158 ( -0.008010 -0.114429 0.000388) 126: 468.05 0.032469 ( -0.160011 -0.048865 -0.066917) 127: 468.82 4.983318 ( 0.026783 2.200288 0.375942) 128: 469.79 2.222078 ( -1.435752 0.212046 -0.340193) 129: 484.67 0.658499 ( -0.014535 0.029488 -0.810813) 130: 497.42 0.075791 ( 0.275263 0.004603 0.000526) 131: 499.13 0.377080 ( -0.037408 0.612690 -0.017078) 132: 502.91 0.118954 ( -0.015358 0.015888 0.344189) 133: 513.05 0.071186 ( -0.191734 0.183182 -0.029471) 134: 514.69 0.345963 ( 0.568599 -0.012892 0.149971) 135: 521.86 2.678018 ( 0.028733 -1.630709 -0.134088) 136: 527.53 0.016461 ( 0.029194 0.113195 -0.052869) 137: 531.46 1.597185 ( -0.120064 0.513469 1.148529) 138: 532.03 0.907201 ( 0.056967 0.214710 0.926204) 139: 532.59 5.922633 ( 0.602143 0.330333 -2.334724) 140: 533.30 2.232312 ( 0.918778 -0.135363 1.170399) 141: 560.35 0.868390 ( -0.113828 0.028213 0.924466) 142: 601.45 0.944834 ( -0.606930 -0.746711 0.137445) 143: 601.57 5.773661 ( 2.070464 1.219329 -0.008696) 144: 601.67 5.231748 ( -1.442863 1.774789 0.004089) 145: 601.76 1.185495 ( 0.982649 -0.465085 -0.059937) 146: 623.96 540.859593 ( 0.015941 0.009930 -23.256381) 147: 657.72 0.257252 ( -0.232732 0.282830 -0.350848) 148: 666.81 2.100644 ( 0.212743 -0.005171 -1.433652) 149: 669.19 2.192950 ( -1.456589 -0.062674 -0.259558) 150: 671.45 1.863223 ( -0.013478 -1.311201 0.379203) 151: 672.91 0.035022 ( -0.033488 -0.176211 0.053389) 152: 676.60 8.295378 ( -0.487516 2.822510 0.301903) 153: 676.86 1.002906 ( -0.367738 -0.840657 0.401211) 154: 677.24 20.198675 ( -4.442980 -0.268737 0.621597) 155: 682.00 2.032688 ( -1.392774 -0.287106 -0.102165) 156: 682.79 9.414281 ( 0.196822 -2.999968 0.612969) 157: 689.11 0.012148 ( 0.052537 -0.096888 0.000646) 158: 694.57 0.009411 ( -0.037669 -0.034346 0.082538) 159: 704.55 1.065945 ( 0.166904 -0.476696 0.900471) 160: 705.71 1.259435 ( 0.291861 -0.986814 -0.447717) 161: 707.15 0.627253 ( -0.512488 -0.593419 -0.111636) 162: 713.70 0.015623 ( 0.007768 0.028432 -0.121469) 163: 717.07 75.060936 ( -0.286862 -0.130391 -8.658039) 164: 735.14 2.552662 ( -1.560102 0.049079 -0.341077) 165: 736.13 4.389400 ( -0.091606 -2.083496 -0.200126) 166: 737.27 2.054196 ( -0.275041 0.464297 1.327771) 167: 743.93 0.037142 ( 0.146151 0.125203 -0.010301) 168: 761.37 213.570909 (-14.586858 -0.511446 0.730009) 169: 762.59 171.680449 ( -0.599055 13.068104 -0.739088) 170: 775.82 0.006698 ( -0.017377 -0.077546 0.019547) 171: 786.46 62.707717 ( -0.151867 -0.112511 -7.916565) 172: 791.30 6.545081 ( -2.317393 0.036695 1.083246) 173: 793.13 5.197883 ( 0.024412 -1.977864 1.133729) 174: 803.79 23.474594 ( -0.148249 -0.059803 -4.842421) 175: 804.24 292.251621 ( -0.258700 -0.227674 -17.091895) 176: 811.55 0.045570 ( 0.046886 0.016082 -0.207637) 177: 812.57 1.799724 ( -0.091535 -0.246966 1.315429) 178: 818.10 9.214042 ( 1.408081 -2.658045 -0.407614) 179: 818.31 44.384019 ( -6.045655 -2.575006 -1.097007) 180: 818.73 26.051413 ( -2.927717 4.124687 0.683258) 181: 821.26 0.026624 ( 0.154503 -0.002282 0.052418) 182: 830.92 0.163547 ( 0.017200 0.028833 -0.403014) 183: 832.50 11.781043 ( 0.269998 0.005821 -3.421712) 184: 833.07 0.317720 ( 0.349159 0.075065 -0.436089) 185: 840.27 35.999950 ( 0.079973 0.169760 -5.997061) 186: 842.44 2.181235 ( -1.422400 -0.069303 0.391419) 187: 843.67 1.994580 ( 0.067943 -1.376641 0.307935) 188: 857.66 2.571464 ( -0.003450 -0.010802 -1.603538) 189: 918.54 0.069049 ( 0.189082 -0.168408 -0.070258) 190: 932.62 2.972390 ( 0.287265 1.699948 -0.006651) 191: 934.08 118.079961 ( 0.249528 10.857978 -0.349286) 192: 935.37 7.850723 ( -0.092615 -2.798454 0.103921) 193: 936.52 141.384025 ( -0.906601 -11.848569 0.416552) 194: 937.06 103.668869 ( 10.160070 -0.628666 -0.215954) 195: 937.87 323.180780 ( 17.967245 -0.469252 -0.372427) 196: 946.56 0.070482 ( 0.250342 0.086263 -0.019236) 197: 955.53 7.468661 ( 0.088274 2.731456 0.004107) 198: 955.83 34.129598 ( -2.050473 5.470063 0.059721) 199: 955.94 87.466055 ( -1.292177 -9.260393 0.203605) 200: 956.32 2.541195 ( 0.590411 0.852680 1.210597) 201: 960.08 0.064078 ( 0.202939 0.151306 -0.000248) 202: 961.40 128.437261 ( 11.326520 0.332159 -0.192004) 203: 962.79 51.017622 ( -0.744793 7.100386 -0.217774) 204: 967.85 5.779705 ( -0.065307 0.117582 -2.400336) 205: 1010.19 5.901593 ( 0.045564 2.422575 -0.175062) 206: 1011.29 1.166207 ( 1.065707 -0.150414 -0.088612) 207: 1011.78 0.180769 ( -0.379869 0.189192 -0.025986) 208: 1014.83 5.244108 ( 0.065674 0.002786 -2.289058) 209: 1033.67 0.121632 ( 0.044891 0.020323 0.345259) 210: 1035.89 68.866775 ( 2.365975 -0.134365 -7.953042) 211: 1036.10 1142.762355 ( 0.630153 0.104636 33.798732) 212: 1036.16 4.446984 ( 0.229044 0.341213 -2.068356) 213: 1038.25 0.129941 ( 0.261349 0.229912 -0.093693) 214: 1046.36 193.879204 ( 1.835212 13.802451 0.059458) 215: 1047.07 188.656982 ( 13.623709 -1.746402 0.040139) 216: 1056.21 12.833202 ( -0.183616 -0.327150 3.562648) 217: 1062.84 0.067561 ( -0.203104 0.126963 0.100949) 218: 1062.94 0.085151 ( 0.203214 0.108921 -0.178862) 219: 1062.96 0.086149 ( -0.198696 0.059708 -0.207614) 220: 1063.12 0.075728 ( 0.185321 0.116387 0.166849) 221: 1069.23 55.537812 ( 0.315282 -7.445628 -0.032196) 222: 1071.56 2.011778 ( 0.102250 0.341557 -1.372830) 223: 1076.46 69.434085 ( 8.331274 0.153565 -0.019495) 224: 1086.10 7.644385 ( -0.129481 -0.067303 2.760994) 225: 1128.34 0.380825 ( 0.209886 0.385298 0.433957) 226: 1128.37 0.363303 ( -0.215165 0.374673 -0.420271) 227: 1128.90 0.447790 ( 0.258868 0.386061 -0.481388) 228: 1129.09 0.242707 ( -0.090107 0.445729 -0.189507) 229: 1133.03 28.683812 ( 1.336682 -0.587303 -5.152880) 230: 1133.04 48.729072 ( -1.850597 -0.287530 6.724707) 231: 1133.33 31.268701 ( 2.021748 0.379210 5.199753) 232: 1133.40 29.436416 ( -1.840076 0.384074 -5.089501) 233: 1164.29 0.059640 ( 0.164469 -0.157885 0.087537) 234: 1172.73 11.234954 ( 0.966464 3.207537 -0.112277) 235: 1173.06 15.386662 ( 3.836067 -0.816246 -0.070660) 236: 1177.09 0.011239 ( -0.098848 0.036523 0.011598) 237: 1200.72 0.366998 ( 0.604688 -0.020471 -0.030510) 238: 1200.77 0.491551 ( -0.692141 0.033857 -0.106512) 239: 1200.98 1.038302 ( 0.043385 0.026923 1.017691) 240: 1201.21 0.341603 ( 0.019028 0.573054 -0.113358) 241: 1233.91 0.091645 ( -0.221843 0.203298 0.033177) 242: 1238.64 0.136990 ( 0.323993 0.103197 0.146182) 243: 1238.66 0.149848 ( -0.290351 -0.025806 0.254712) 244: 1238.67 0.109767 ( 0.315019 -0.045576 -0.091939) 245: 1238.75 0.131948 ( -0.264659 0.017258 -0.248205) 246: 1246.84 8.152514 ( -0.953536 -0.401799 -2.661173) 247: 1247.06 2.063871 ( -0.983750 0.459814 0.940573) 248: 1247.23 38.827603 ( -0.737599 -0.392026 6.174939) 249: 1247.39 12.599297 ( 1.971168 0.092649 -2.950459) 250: 1247.51 19.724561 ( -3.787152 -0.609635 -2.238388) 251: 1248.16 15.679253 ( 0.740889 -3.889762 -0.009251) 252: 1282.13 0.334437 ( -0.487312 -0.272380 -0.150906) 253: 1282.44 32.945123 ( -5.062508 -2.703892 0.071453) 254: 1282.66 31.258532 ( -3.387422 4.447703 -0.042876) 255: 1283.65 2.773467 ( 1.193733 1.161109 -0.017185) 256: 1285.40 0.066797 ( 0.255569 0.038479 -0.000986) 257: 1337.17 106.734514 ( 10.327127 0.291443 0.005297) 258: 1338.73 60.292182 ( -0.397898 7.754602 -0.003593) 259: 1345.61 3.358281 ( -0.114869 0.174655 -1.820599) 260: 1350.84 0.082887 ( 0.178774 -0.205559 0.093125) 261: 1358.03 37.077721 ( -1.881387 -5.789258 -0.150334) 262: 1358.26 46.245773 ( -6.543294 1.844663 -0.168195) 263: 1362.97 2.509872 ( 1.204822 1.027642 -0.047178) 264: 1377.30 6.026913 ( -2.123985 0.020930 1.230920) 265: 1377.48 6.332942 ( 0.740630 -2.293804 -0.723098) 266: 1377.67 9.689833 ( -0.806269 -2.470176 -1.714059) 267: 1378.00 20.316776 ( -0.153397 1.141182 -4.357860) 268: 1378.07 136.747863 ( 0.005949 -0.098494 11.693508) 269: 1393.41 114.306636 ( 0.072784 -10.690535 0.117463) 270: 1395.90 184.423147 (-13.580029 -0.003140 0.077170) 271: 1404.43 9.651298 ( 2.031783 2.151224 -0.946249) 272: 1404.46 6.360883 ( -1.367443 -1.638490 1.343998) 273: 1404.56 8.186547 ( 1.874103 -1.926800 -0.980677) 274: 1405.12 5.085640 ( -0.658129 -0.709076 -2.037086) 275: 1405.15 13.144262 ( -0.666851 0.366939 -3.544704) 276: 1405.28 8.904827 ( 1.820415 -2.082211 -1.120409) 277: 1405.73 8.799291 ( -0.881779 1.194388 -2.568111) 278: 1406.19 9.823637 ( -0.911211 -1.298329 -2.703271) 279: 1411.40 0.074983 ( 0.192670 -0.170890 -0.093047) 280: 1413.17 0.078630 ( -0.228869 0.159721 0.027171) 281: 1422.43 2.332580 ( 0.993887 -1.158162 -0.058548) 282: 1422.50 1.781456 ( -0.824760 1.035194 0.172048) 283: 1422.54 2.126088 ( 0.963540 1.002098 -0.439862) 284: 1422.78 2.398843 ( -1.004986 -1.163716 0.186039) 285: 1433.63 6.059090 ( 0.863205 0.074163 -2.304011) 286: 1434.15 6.092979 ( 0.876135 -0.148865 -2.302869) 287: 1434.58 6.588532 ( -0.907849 0.106999 -2.398519) 288: 1434.73 6.493304 ( 0.877529 0.117145 2.389461) 289: 1435.83 22.703436 ( -0.968191 -0.471580 -4.641514) 290: 1436.18 26.070846 ( 1.049760 -0.490872 4.972715) 291: 1436.82 18.226389 ( 0.719644 0.413448 -4.187787) 292: 1436.88 33.562434 ( 1.037462 -0.369106 -5.687694) 293: 1444.42 57.011522 ( 2.178248 0.803843 7.184747) 294: 1444.48 79.875472 ( -1.154340 -0.836439 8.822887) 295: 1444.51 29.203420 ( -2.497415 0.558982 -4.759609) 296: 1444.62 49.066901 ( 1.893885 -0.681817 -6.709339) 297: 1450.92 27.914616 ( -0.186359 1.613214 5.027666) 298: 1450.98 35.894026 ( -0.169680 -0.670946 5.951056) 299: 1451.07 75.253179 ( 0.199975 -1.158673 8.594805) 300: 1451.38 63.369721 ( 0.330033 1.115527 7.875049) 301: 1459.62 53.897965 ( 5.045642 5.329296 0.195099) 302: 1459.69 52.742683 ( 5.071321 -5.178108 0.459973) 303: 1459.71 51.688060 ( -4.453935 -5.619261 0.523866) 304: 1459.94 51.334678 ( -4.645670 5.431794 0.498031) 305: 1479.67 6.830059 ( 1.546027 0.999028 1.855210) 306: 1479.83 29.882136 ( 0.126283 -0.163771 5.462542) 307: 1479.84 8.895795 ( 2.558846 -0.496701 -1.449618) 308: 1480.14 2.256974 ( -0.525699 -0.220583 -1.389949) 309: 1483.65 192.057399 ( 3.519974 13.402993 -0.164164) 310: 1483.95 248.979880 ( 15.487799 -3.017462 0.053625) 311: 1484.43 0.772412 ( -0.743017 -0.181076 0.433070) 312: 1484.68 3.301567 ( 1.446050 -1.095394 -0.103053) 313: 1505.10 26.248746 ( -0.205643 -5.119222 0.005074) 314: 1508.48 53.820521 ( -7.334410 0.164129 0.002337) 315: 1519.86 12.183390 ( -0.022142 0.106366 3.488780) 316: 1525.14 0.003500 ( -0.010376 0.050419 0.029155) 317: 1540.04 6.539315 ( -1.048483 -2.332028 0.040537) 318: 1540.51 50.019248 ( -7.055530 0.463495 0.154652) 319: 1549.23 1550.963527 ( 0.139295 0.348269 39.380488) 320: 1551.21 1.501665 ( 0.054715 0.315014 -1.182978) 321: 1552.40 49.329898 ( 0.155595 6.982027 -0.746318) 322: 1555.20 17.744529 ( -4.180250 0.172022 0.490355) 323: 1557.38 973.790306 ( 0.144717 0.148672 31.204924) 324: 1562.66 0.063307 ( 0.174139 -0.067429 0.168629) 325: 1579.98 0.010183 ( 0.078948 0.000745 0.062849) 326: 1590.37 0.074277 ( -0.102434 0.006744 0.252466) 327: 1598.12 11.190127 ( -0.039023 -3.338037 0.214737) 328: 1606.45 0.464654 ( -0.200321 0.651195 -0.021716) 329: 1610.03 54.056395 ( -0.057150 -7.350912 -0.131223) 330: 1615.24 64.398946 ( -8.024844 0.025290 -0.013543) 331: 1634.80 0.193763 ( -0.233751 0.139623 -0.345874) 332: 1655.15 3.890335 ( -0.091188 -0.097791 1.967856) 333: 1671.18 0.748759 ( -0.864583 0.035380 0.002062) 334: 1671.25 0.012571 ( -0.109038 0.022542 0.013180) 335: 1671.42 0.010307 ( -0.101312 -0.005538 0.003462) 336: 1672.30 0.545883 ( 0.028581 -0.038913 -0.737260) 337: 1708.14 9.276417 ( -2.314093 -1.934677 0.422392) 338: 1708.37 17.732805 ( -3.774723 -1.865822 0.054591) 339: 1708.55 25.021595 ( -2.728310 4.192164 0.060695) 340: 1708.96 4.348755 ( 0.571855 0.257072 1.988882) 341: 3080.22 1.366617 ( -0.081230 -1.160983 -0.110162) 342: 3080.54 1.224704 ( -0.038787 1.089918 0.187824) 343: 3080.78 1.240158 ( 0.073729 1.095128 -0.188190) 344: 3081.32 1.227020 ( -0.085553 1.092459 -0.161968) 345: 3084.40 1.167091 ( 1.079500 -0.004269 0.041870) 346: 3084.95 1.156090 ( -1.070416 0.090356 0.046205) 347: 3085.12 1.022169 ( 1.004582 -0.102054 0.050688) 348: 3085.21 1.102679 ( -1.047794 -0.063542 0.027756) 349: 3093.39 3.505135 ( 1.440960 -1.089906 -0.490790) 350: 3093.41 3.357389 ( -1.345538 1.163432 -0.439706) 351: 3093.44 3.516256 ( -1.439684 -1.105825 0.469805) 352: 3093.51 3.331914 ( -1.371920 -1.131910 -0.410523) 353: 3192.98 0.363574 ( 0.593138 0.050044 -0.096213) 354: 3193.37 0.558986 ( 0.736924 0.006254 0.126054) 355: 3193.62 0.555331 ( -0.733547 0.032957 -0.127098) 356: 3194.35 0.320046 ( -0.545582 0.129674 0.074644) 357: 3196.11 0.348465 ( 0.337264 -0.474782 -0.096439) 358: 3196.81 0.330897 ( -0.318170 -0.470476 -0.091200) 359: 3196.83 0.369721 ( -0.387120 -0.459062 0.095507) 360: 3197.21 0.306341 ( 0.305099 -0.454964 0.079141) 361: 3208.32 0.649023 ( 0.330962 -0.408574 -0.610373) 362: 3208.38 0.614507 ( 0.390327 -0.356051 0.579119) 363: 3208.42 0.678769 ( -0.320266 -0.368318 0.663732) 364: 3208.42 0.539437 ( 0.398631 0.406382 0.464095) 365: 3225.52 3.897717 ( -0.170530 1.270969 -1.501092) 366: 3225.83 3.752885 ( 0.170275 1.357819 -1.371211) 367: 3226.06 3.729010 ( 0.232022 1.295618 1.412993) 368: 3226.06 3.710267 ( -0.158445 1.356442 1.358391) 369: 3229.64 0.705742 ( -0.606683 -0.570963 0.108072) 370: 3229.80 0.734502 ( -0.615793 0.578042 0.145491) 371: 3230.24 0.851414 ( -0.634578 0.641521 -0.192809) 372: 3230.38 0.852329 ( -0.647736 -0.629963 -0.189511) 373: 3235.08 6.296090 ( -1.481122 0.457023 1.973195) 374: 3235.15 6.048325 ( -1.446237 -0.437889 1.940355) 375: 3236.06 6.302625 ( -1.523959 0.467179 -1.939566) 376: 3237.11 6.552210 ( 1.575489 0.484705 1.958342) 377: 3247.45 0.316612 ( -0.562005 0.027453 -0.002978) 378: 3247.88 0.279726 ( -0.528870 -0.002486 0.004019) 379: 3255.11 0.096709 ( -0.014410 0.310621 0.003990) 380: 3255.19 0.134378 ( 0.078651 -0.357982 0.006390) 381: 3264.32 0.115833 ( -0.003058 0.334043 0.065108) 382: 3264.61 0.177088 ( 0.004379 -0.406262 0.109636) 383: 3271.76 0.021448 ( 0.042592 0.009980 -0.139765) 384: 3271.90 0.031919 ( 0.065762 0.019628 0.164953) 385: 3729.81 123.727064 ( -0.268810 -6.024601 -9.346603) 386: 3804.53 127.106398 ( -5.993285 0.426389 -9.539661) The first frequency considered to be a vibration is 16 The total number of vibrations considered is 371 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 1221.95 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. 7.59 E(vib) ... 0.58 freq. 11.42 E(vib) ... 0.58 freq. 35.44 E(vib) ... 0.54 freq. 36.67 E(vib) ... 0.54 freq. 37.96 E(vib) ... 0.54 freq. 38.55 E(vib) ... 0.54 freq. 42.39 E(vib) ... 0.53 freq. 47.11 E(vib) ... 0.53 freq. 53.14 E(vib) ... 0.52 freq. 56.86 E(vib) ... 0.51 freq. 57.51 E(vib) ... 0.51 freq. 71.59 E(vib) ... 0.50 freq. 83.51 E(vib) ... 0.48 freq. 95.51 E(vib) ... 0.47 freq. 97.83 E(vib) ... 0.46 freq. 99.97 E(vib) ... 0.46 freq. 112.01 E(vib) ... 0.45 freq. 122.64 E(vib) ... 0.43 freq. 123.16 E(vib) ... 0.43 freq. 123.23 E(vib) ... 0.43 freq. 123.61 E(vib) ... 0.43 freq. 125.45 E(vib) ... 0.43 freq. 127.51 E(vib) ... 0.43 freq. 129.46 E(vib) ... 0.43 freq. 130.06 E(vib) ... 0.43 freq. 131.15 E(vib) ... 0.42 freq. 132.93 E(vib) ... 0.42 freq. 142.07 E(vib) ... 0.41 freq. 143.16 E(vib) ... 0.41 freq. 152.73 E(vib) ... 0.40 freq. 156.36 E(vib) ... 0.40 freq. 158.69 E(vib) ... 0.39 freq. 160.92 E(vib) ... 0.39 freq. 167.29 E(vib) ... 0.39 freq. 194.23 E(vib) ... 0.36 freq. 198.88 E(vib) ... 0.35 freq. 209.43 E(vib) ... 0.34 freq. 210.91 E(vib) ... 0.34 freq. 211.69 E(vib) ... 0.34 freq. 212.58 E(vib) ... 0.34 freq. 221.27 E(vib) ... 0.33 freq. 241.03 E(vib) ... 0.31 freq. 241.99 E(vib) ... 0.31 freq. 243.53 E(vib) ... 0.31 freq. 243.82 E(vib) ... 0.31 freq. 244.33 E(vib) ... 0.31 freq. 244.57 E(vib) ... 0.31 freq. 245.82 E(vib) ... 0.31 freq. 247.40 E(vib) ... 0.31 freq. 251.27 E(vib) ... 0.30 freq. 262.55 E(vib) ... 0.29 freq. 262.73 E(vib) ... 0.29 freq. 266.20 E(vib) ... 0.29 freq. 272.25 E(vib) ... 0.29 freq. 273.26 E(vib) ... 0.29 freq. 274.78 E(vib) ... 0.28 freq. 275.36 E(vib) ... 0.28 freq. 275.66 E(vib) ... 0.28 freq. 276.22 E(vib) ... 0.28 freq. 291.55 E(vib) ... 0.27 freq. 298.76 E(vib) ... 0.26 freq. 301.48 E(vib) ... 0.26 freq. 301.80 E(vib) ... 0.26 freq. 302.37 E(vib) ... 0.26 freq. 304.09 E(vib) ... 0.26 freq. 304.62 E(vib) ... 0.26 freq. 305.49 E(vib) ... 0.26 freq. 307.24 E(vib) ... 0.26 freq. 308.49 E(vib) ... 0.26 freq. 314.31 E(vib) ... 0.25 freq. 314.99 E(vib) ... 0.25 freq. 315.61 E(vib) ... 0.25 freq. 321.59 E(vib) ... 0.25 freq. 322.71 E(vib) ... 0.25 freq. 323.06 E(vib) ... 0.25 freq. 327.25 E(vib) ... 0.24 freq. 332.16 E(vib) ... 0.24 freq. 344.07 E(vib) ... 0.23 freq. 365.93 E(vib) ... 0.22 freq. 366.82 E(vib) ... 0.22 freq. 366.95 E(vib) ... 0.22 freq. 367.97 E(vib) ... 0.21 freq. 371.58 E(vib) ... 0.21 freq. 380.27 E(vib) ... 0.21 freq. 380.43 E(vib) ... 0.21 freq. 384.36 E(vib) ... 0.20 freq. 384.70 E(vib) ... 0.20 freq. 386.92 E(vib) ... 0.20 freq. 389.68 E(vib) ... 0.20 freq. 393.16 E(vib) ... 0.20 freq. 393.77 E(vib) ... 0.20 freq. 393.79 E(vib) ... 0.20 freq. 394.17 E(vib) ... 0.20 freq. 407.32 E(vib) ... 0.19 freq. 408.48 E(vib) ... 0.19 freq. 423.10 E(vib) ... 0.18 freq. 423.89 E(vib) ... 0.18 freq. 430.41 E(vib) ... 0.18 freq. 432.55 E(vib) ... 0.18 freq. 434.17 E(vib) ... 0.17 freq. 441.59 E(vib) ... 0.17 freq. 441.64 E(vib) ... 0.17 freq. 441.81 E(vib) ... 0.17 freq. 441.90 E(vib) ... 0.17 freq. 445.94 E(vib) ... 0.17 freq. 447.02 E(vib) ... 0.17 freq. 447.36 E(vib) ... 0.17 freq. 449.32 E(vib) ... 0.17 freq. 450.32 E(vib) ... 0.17 freq. 462.28 E(vib) ... 0.16 freq. 468.05 E(vib) ... 0.16 freq. 468.82 E(vib) ... 0.16 freq. 469.79 E(vib) ... 0.16 freq. 484.67 E(vib) ... 0.15 freq. 497.42 E(vib) ... 0.14 freq. 499.13 E(vib) ... 0.14 freq. 502.91 E(vib) ... 0.14 freq. 513.05 E(vib) ... 0.13 freq. 514.69 E(vib) ... 0.13 freq. 521.86 E(vib) ... 0.13 freq. 527.53 E(vib) ... 0.13 freq. 531.46 E(vib) ... 0.13 freq. 532.03 E(vib) ... 0.13 freq. 532.59 E(vib) ... 0.13 freq. 533.30 E(vib) ... 0.13 freq. 560.35 E(vib) ... 0.11 freq. 601.45 E(vib) ... 0.10 freq. 601.57 E(vib) ... 0.10 freq. 601.67 E(vib) ... 0.10 freq. 601.76 E(vib) ... 0.10 freq. 623.96 E(vib) ... 0.09 freq. 657.72 E(vib) ... 0.08 freq. 666.81 E(vib) ... 0.08 freq. 669.19 E(vib) ... 0.08 freq. 671.45 E(vib) ... 0.08 freq. 672.91 E(vib) ... 0.08 freq. 676.60 E(vib) ... 0.08 freq. 676.86 E(vib) ... 0.08 freq. 677.24 E(vib) ... 0.08 freq. 682.00 E(vib) ... 0.08 freq. 682.79 E(vib) ... 0.08 freq. 689.11 E(vib) ... 0.07 freq. 694.57 E(vib) ... 0.07 freq. 704.55 E(vib) ... 0.07 freq. 705.71 E(vib) ... 0.07 freq. 707.15 E(vib) ... 0.07 freq. 713.70 E(vib) ... 0.07 freq. 717.07 E(vib) ... 0.07 freq. 735.14 E(vib) ... 0.06 freq. 736.13 E(vib) ... 0.06 freq. 737.27 E(vib) ... 0.06 freq. 743.93 E(vib) ... 0.06 freq. 761.37 E(vib) ... 0.06 freq. 762.59 E(vib) ... 0.06 freq. 775.82 E(vib) ... 0.05 freq. 786.46 E(vib) ... 0.05 freq. 791.30 E(vib) ... 0.05 freq. 793.13 E(vib) ... 0.05 freq. 803.79 E(vib) ... 0.05 freq. 804.24 E(vib) ... 0.05 freq. 811.55 E(vib) ... 0.05 freq. 812.57 E(vib) ... 0.05 freq. 818.10 E(vib) ... 0.05 freq. 818.31 E(vib) ... 0.05 freq. 818.73 E(vib) ... 0.05 freq. 821.26 E(vib) ... 0.05 freq. 830.92 E(vib) ... 0.04 freq. 832.50 E(vib) ... 0.04 freq. 833.07 E(vib) ... 0.04 freq. 840.27 E(vib) ... 0.04 freq. 842.44 E(vib) ... 0.04 freq. 843.67 E(vib) ... 0.04 freq. 857.66 E(vib) ... 0.04 freq. 918.54 E(vib) ... 0.03 freq. 932.62 E(vib) ... 0.03 freq. 934.08 E(vib) ... 0.03 freq. 935.37 E(vib) ... 0.03 freq. 936.52 E(vib) ... 0.03 freq. 937.06 E(vib) ... 0.03 freq. 937.87 E(vib) ... 0.03 freq. 946.56 E(vib) ... 0.03 freq. 955.53 E(vib) ... 0.03 freq. 955.83 E(vib) ... 0.03 freq. 955.94 E(vib) ... 0.03 freq. 956.32 E(vib) ... 0.03 freq. 960.08 E(vib) ... 0.03 freq. 961.40 E(vib) ... 0.03 freq. 962.79 E(vib) ... 0.03 freq. 967.85 E(vib) ... 0.03 freq. 1010.19 E(vib) ... 0.02 freq. 1011.29 E(vib) ... 0.02 freq. 1011.78 E(vib) ... 0.02 freq. 1014.83 E(vib) ... 0.02 freq. 1033.67 E(vib) ... 0.02 freq. 1035.89 E(vib) ... 0.02 freq. 1036.10 E(vib) ... 0.02 freq. 1036.16 E(vib) ... 0.02 freq. 1038.25 E(vib) ... 0.02 freq. 1046.36 E(vib) ... 0.02 freq. 1047.07 E(vib) ... 0.02 freq. 1056.21 E(vib) ... 0.02 freq. 1062.84 E(vib) ... 0.02 freq. 1062.94 E(vib) ... 0.02 freq. 1062.96 E(vib) ... 0.02 freq. 1063.12 E(vib) ... 0.02 freq. 1069.23 E(vib) ... 0.02 freq. 1071.56 E(vib) ... 0.02 freq. 1076.46 E(vib) ... 0.02 freq. 1086.10 E(vib) ... 0.02 freq. 1128.34 E(vib) ... 0.01 freq. 1128.37 E(vib) ... 0.01 freq. 1128.90 E(vib) ... 0.01 freq. 1129.09 E(vib) ... 0.01 freq. 1133.03 E(vib) ... 0.01 freq. 1133.04 E(vib) ... 0.01 freq. 1133.33 E(vib) ... 0.01 freq. 1133.40 E(vib) ... 0.01 freq. 1164.29 E(vib) ... 0.01 freq. 1172.73 E(vib) ... 0.01 freq. 1173.06 E(vib) ... 0.01 freq. 1177.09 E(vib) ... 0.01 freq. 1200.72 E(vib) ... 0.01 freq. 1200.77 E(vib) ... 0.01 freq. 1200.98 E(vib) ... 0.01 freq. 1201.21 E(vib) ... 0.01 freq. 1233.91 E(vib) ... 0.01 freq. 1238.64 E(vib) ... 0.01 freq. 1238.66 E(vib) ... 0.01 freq. 1238.67 E(vib) ... 0.01 freq. 1238.75 E(vib) ... 0.01 freq. 1246.84 E(vib) ... 0.01 freq. 1247.06 E(vib) ... 0.01 freq. 1247.23 E(vib) ... 0.01 freq. 1247.39 E(vib) ... 0.01 freq. 1247.51 E(vib) ... 0.01 freq. 1248.16 E(vib) ... 0.01 freq. 1282.13 E(vib) ... 0.01 freq. 1282.44 E(vib) ... 0.01 freq. 1282.66 E(vib) ... 0.01 freq. 1283.65 E(vib) ... 0.01 freq. 1285.40 E(vib) ... 0.01 freq. 1337.17 E(vib) ... 0.01 freq. 1338.73 E(vib) ... 0.01 freq. 1345.61 E(vib) ... 0.01 freq. 1350.84 E(vib) ... 0.01 freq. 1358.03 E(vib) ... 0.01 freq. 1358.26 E(vib) ... 0.01 freq. 1362.97 E(vib) ... 0.01 freq. 1377.30 E(vib) ... 0.01 freq. 1377.48 E(vib) ... 0.01 freq. 1377.67 E(vib) ... 0.01 freq. 1378.00 E(vib) ... 0.01 freq. 1378.07 E(vib) ... 0.01 freq. 1393.41 E(vib) ... 0.00 freq. 1395.90 E(vib) ... 0.00 freq. 1404.43 E(vib) ... 0.00 freq. 1404.46 E(vib) ... 0.00 freq. 1404.56 E(vib) ... 0.00 freq. 1405.12 E(vib) ... 0.00 freq. 1405.15 E(vib) ... 0.00 freq. 1405.28 E(vib) ... 0.00 freq. 1405.73 E(vib) ... 0.00 freq. 1406.19 E(vib) ... 0.00 freq. 1411.40 E(vib) ... 0.00 freq. 1413.17 E(vib) ... 0.00 freq. 1422.43 E(vib) ... 0.00 freq. 1422.50 E(vib) ... 0.00 freq. 1422.54 E(vib) ... 0.00 freq. 1422.78 E(vib) ... 0.00 freq. 1433.63 E(vib) ... 0.00 freq. 1434.15 E(vib) ... 0.00 freq. 1434.58 E(vib) ... 0.00 freq. 1434.73 E(vib) ... 0.00 freq. 1435.83 E(vib) ... 0.00 freq. 1436.18 E(vib) ... 0.00 freq. 1436.82 E(vib) ... 0.00 freq. 1436.88 E(vib) ... 0.00 freq. 1444.42 E(vib) ... 0.00 freq. 1444.48 E(vib) ... 0.00 freq. 1444.51 E(vib) ... 0.00 freq. 1444.62 E(vib) ... 0.00 freq. 1450.92 E(vib) ... 0.00 freq. 1450.98 E(vib) ... 0.00 freq. 1451.07 E(vib) ... 0.00 freq. 1451.38 E(vib) ... 0.00 freq. 1459.62 E(vib) ... 0.00 freq. 1459.69 E(vib) ... 0.00 freq. 1459.71 E(vib) ... 0.00 freq. 1459.94 E(vib) ... 0.00 freq. 1479.67 E(vib) ... 0.00 freq. 1479.83 E(vib) ... 0.00 freq. 1479.84 E(vib) ... 0.00 freq. 1480.14 E(vib) ... 0.00 freq. 1483.65 E(vib) ... 0.00 freq. 1483.95 E(vib) ... 0.00 freq. 1484.43 E(vib) ... 0.00 freq. 1484.68 E(vib) ... 0.00 freq. 1505.10 E(vib) ... 0.00 freq. 1508.48 E(vib) ... 0.00 freq. 1519.86 E(vib) ... 0.00 freq. 1525.14 E(vib) ... 0.00 freq. 1540.04 E(vib) ... 0.00 freq. 1540.51 E(vib) ... 0.00 freq. 1549.23 E(vib) ... 0.00 freq. 1551.21 E(vib) ... 0.00 freq. 1552.40 E(vib) ... 0.00 freq. 1555.20 E(vib) ... 0.00 freq. 1557.38 E(vib) ... 0.00 freq. 1562.66 E(vib) ... 0.00 freq. 1579.98 E(vib) ... 0.00 freq. 1590.37 E(vib) ... 0.00 freq. 1598.12 E(vib) ... 0.00 freq. 1606.45 E(vib) ... 0.00 freq. 1610.03 E(vib) ... 0.00 freq. 1615.24 E(vib) ... 0.00 freq. 1634.80 E(vib) ... 0.00 freq. 1655.15 E(vib) ... 0.00 freq. 1671.18 E(vib) ... 0.00 freq. 1671.25 E(vib) ... 0.00 freq. 1671.42 E(vib) ... 0.00 freq. 1672.30 E(vib) ... 0.00 freq. 1708.14 E(vib) ... 0.00 freq. 1708.37 E(vib) ... 0.00 freq. 1708.55 E(vib) ... 0.00 freq. 1708.96 E(vib) ... 0.00 freq. 3080.22 E(vib) ... 0.00 freq. 3080.54 E(vib) ... 0.00 freq. 3080.78 E(vib) ... 0.00 freq. 3081.32 E(vib) ... 0.00 freq. 3084.40 E(vib) ... 0.00 freq. 3084.95 E(vib) ... 0.00 freq. 3085.12 E(vib) ... 0.00 freq. 3085.21 E(vib) ... 0.00 freq. 3093.39 E(vib) ... 0.00 freq. 3093.41 E(vib) ... 0.00 freq. 3093.44 E(vib) ... 0.00 freq. 3093.51 E(vib) ... 0.00 freq. 3192.98 E(vib) ... 0.00 freq. 3193.37 E(vib) ... 0.00 freq. 3193.62 E(vib) ... 0.00 freq. 3194.35 E(vib) ... 0.00 freq. 3196.11 E(vib) ... 0.00 freq. 3196.81 E(vib) ... 0.00 freq. 3196.83 E(vib) ... 0.00 freq. 3197.21 E(vib) ... 0.00 freq. 3208.32 E(vib) ... 0.00 freq. 3208.38 E(vib) ... 0.00 freq. 3208.42 E(vib) ... 0.00 freq. 3208.42 E(vib) ... 0.00 freq. 3225.52 E(vib) ... 0.00 freq. 3225.83 E(vib) ... 0.00 freq. 3226.06 E(vib) ... 0.00 freq. 3226.06 E(vib) ... 0.00 freq. 3229.64 E(vib) ... 0.00 freq. 3229.80 E(vib) ... 0.00 freq. 3230.24 E(vib) ... 0.00 freq. 3230.38 E(vib) ... 0.00 freq. 3235.08 E(vib) ... 0.00 freq. 3235.15 E(vib) ... 0.00 freq. 3236.06 E(vib) ... 0.00 freq. 3237.11 E(vib) ... 0.00 freq. 3247.45 E(vib) ... 0.00 freq. 3247.88 E(vib) ... 0.00 freq. 3255.11 E(vib) ... 0.00 freq. 3255.19 E(vib) ... 0.00 freq. 3264.32 E(vib) ... 0.00 freq. 3264.61 E(vib) ... 0.00 freq. 3271.76 E(vib) ... 0.00 freq. 3271.90 E(vib) ... 0.00 freq. 3729.81 E(vib) ... 0.00 freq. 3804.53 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 ... -5486.82444978 Eh Zero point energy ... 0.95328246 Eh 598.19 kcal/mol Thermal vibrational correction ... 0.06553074 Eh 41.12 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 -5485.80280404 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.06836328 Eh 42.90 kcal/mol Non-thermal (ZPE) correction 0.95328246 Eh 598.19 kcal/mol ----------------------------------------------------------------------- Total correction 1.02164574 Eh 641.09 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -5485.80280404 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -5485.80185983 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: 0.000663 0.000572 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 ... 0.11378259 Eh 71.40 kcal/mol Rotational entropy ... 0.02026798 Eh 12.72 kcal/mol Translational entropy ... 0.02241621 Eh 14.07 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.15777569 Eh 99.01 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -5485.80185983 Eh Total entropy correction ... -0.15777569 Eh -99.01 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -5485.95963552 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.86481426 Eh 542.68 kcal/mol Timings for individual modules: Sum of individual times ... 65299.319 sec (=1088.322 min) GTO integral calculation ... 9.963 sec (= 0.166 min) 0.0 % SCF iterations ... 179.250 sec (= 2.987 min) 0.3 % Analytical frequency calculation... 65110.106 sec (=1085.168 min) 99.7 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 18 hours 8 minutes 40 seconds 848 msec