***************** * 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 = 012_Freq_OH.inp | 1> #Calculationg Frequencies for [CoIII(O)(PhBtBuIm3)]+H Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 0 4 | 12> Co 0.00595200277706 -0.0703133854355 0.0036721265143 newGTO "def2-TZVPP" end | 13> O -0.00654848917713 -0.10572034289032 1.87311068172991 newGTO "def2-TZVP" end | 14> H 0.46244696223858 0.63191008745438 2.27203651466158 newGTO "def2-TZVP" end | 15> C 1.65167426247377 -0.03063327462737 -1.12252614314481 newGTO "def2-TZVP" end | 16> C -0.95574357028769 1.29815708308663 -1.14462664320903 newGTO "def2-TZVP" end | 17> C -0.85554307616855 -1.61794184985116 -0.99297190146679 newGTO "def2-TZVP" end | 18> N -1.80043683923232 2.34710621697345 -1.01014799785792 | 19> C -2.34334304353622 2.67669097649565 -2.23472680407482 | 20> C -1.7996150841731 1.82235322184815 -3.14017715058748 | 21> N -0.92431033841581 1.00516612859209 -2.46602417847916 | 22> B -0.11135959007768 -0.23312767803993 -2.99922572645446 | 23> N 1.35385191514251 -0.13763851469779 -2.43760377906199 | 24> N 2.99464383955456 0.10250059886464 -1.04403477343713 | 25> C 3.54631327197323 0.0698265183485 -2.30920722155553 | 26> C 2.5138786903202 -0.08074882853103 -3.17724218417806 | 27> N -0.83313153225157 -1.46030807647663 -2.33914772992756 | 28> N -1.67591881452764 -2.66891068175758 -0.75349543703551 | 29> C -2.20951393711646 -3.13401982669209 -1.93717822712709 | 30> C -1.68706351180536 -2.36386563938079 -2.9255138674624 | 31> C -2.10975452468082 3.01455016875407 0.27652972081288 | 32> C -2.95876378534525 4.25476406797881 0.02564769199914 | 33> C -2.87535270678137 2.03479321931958 1.16101078521103 | 34> C -0.80212647390368 3.43135936782394 0.94440761622073 | 35> C 3.73609165515824 0.30248710904954 0.22392255151063 | 36> C 5.22942663947449 0.4089339897464 -0.0562060320034 | 37> C 3.25983440096425 1.60212570215367 0.86956397998853 | 38> C 3.46984647234543 -0.88824879561156 1.14105910995975 | 39> C -1.99254862331447 -3.20504888693053 0.59142047872847 | 40> C -0.68812489921782 -3.50225137028986 1.32457507902248 | 41> C -2.81801038548291 -2.16622524811199 1.34556322459019 | 42> C -2.79627366432512 -4.49412780944067 0.45928845263352 | 43> H -3.14818616672429 4.75351476983342 0.98921129227454 | 44> H -2.44440821068005 4.9758570054561 -0.63165448216737 | 45> H -3.79717685509868 1.69574404073893 0.6590825660815 | 46> H -3.15568934502003 2.52120430769377 2.10973641145155 | 47> H -2.25010430405874 1.15681090765912 1.3902098886733 | 48> H -0.22842833823617 4.1114056902641 0.2932782532065 | 49> H -0.17972090624811 2.55194204069793 1.16827209861033 | 50> H -1.01544312042525 3.95283149832885 1.89192710514179 | 51> H 5.46805395032721 1.26488530442747 -0.70927792851269 | 52> H 5.63094729862913 -0.51027874182985 -0.51367483084241 | 53> H 5.75651413257616 0.56437638633739 0.89852994195611 | 54> H 3.44621306038265 2.459967966328 0.20182744275228 | 55> H 3.7982275179584 1.77442642101657 1.81560717171216 | 56> H 3.79963402347705 -1.82623710953535 0.66257042649522 | 57> H 4.02816340683001 -0.76649629268299 2.08348316405212 | 58> H 2.39626258516426 -0.96685503111817 1.37838444567937 | 59> H -0.90880835782219 -3.91988249793802 2.32114166998514 | 60> H -0.08949579104139 -4.24086121884617 0.76553360782526 | 61> H -3.10669648100008 -2.55813692392012 2.33459897330205 | 62> H -2.23632518261816 -1.24307482130497 1.49157317793153 | 63> H -2.24869282481203 -5.26065567667836 -0.11411239831039 | 64> H -3.77733304546023 -4.32746759588044 -0.01509618759195 | 65> H -2.98224415786242 -4.89683492241726 1.46728084653798 | 66> H -3.93761330497577 4.00567283506441 -0.41540668512404 | 67> H -3.73892539254332 -1.9231726075573 0.78881220086175 | 68> H 2.18133393528875 1.55868046460252 1.0874368384507 | 69> C 0.00602214230898 -0.307926104103 -4.61200026559662 | 70> C 0.12991719387528 0.8521913982629 -5.39519065418406 | 71> C 0.35041495797326 0.80369726747106 -6.77087785584519 | 72> C 0.47268357678874 -0.42393980168666 -7.41656383569315 | 73> C 0.40468206356688 -1.59249964520038 -6.66254678375617 | 74> C 0.18594594251389 -1.52707799813076 -5.28710156639762 | 75> H 0.07920722987946 1.8366575241296 -4.9224719091739 | 76> H 0.4376287917589 1.73530092351799 -7.33898941244802 | 77> H 0.64475847408279 -0.46941290844945 -8.49676332947165 | 78> H 0.53496822510308 -2.56593234405316 -7.14631997655021 | 79> H 0.18145874299772 -2.46653366255725 -4.72784744635686 | 80> H -3.05704832537526 3.48101279190394 -2.38152720980752 | 81> H -1.99260643851436 1.74208645556785 -4.20609357131791 | 82> H 4.61058056648361 0.15555691255216 -2.50501229038623 | 83> H 2.52790233561456 -0.15345973862471 -4.26126596577222 | 84> H -2.89747916469876 -3.9705228996366 -2.00113099111766 | 85> H -1.88013637248741 -2.39958978275909 -3.99389827208778 | 86> H -0.09388035271493 -2.58524307200879 1.45670399337526 | 87> * | 88> | 89> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Co 0.005952 -0.070313 0.003672 O -0.006548 -0.105720 1.873111 H 0.462447 0.631910 2.272037 C 1.651674 -0.030633 -1.122526 C -0.955744 1.298157 -1.144627 C -0.855543 -1.617942 -0.992972 N -1.800437 2.347106 -1.010148 C -2.343343 2.676691 -2.234727 C -1.799615 1.822353 -3.140177 N -0.924310 1.005166 -2.466024 B -0.111360 -0.233128 -2.999226 N 1.353852 -0.137639 -2.437604 N 2.994644 0.102501 -1.044035 C 3.546313 0.069827 -2.309207 C 2.513879 -0.080749 -3.177242 N -0.833132 -1.460308 -2.339148 N -1.675919 -2.668911 -0.753495 C -2.209514 -3.134020 -1.937178 C -1.687064 -2.363866 -2.925514 C -2.109755 3.014550 0.276530 C -2.958764 4.254764 0.025648 C -2.875353 2.034793 1.161011 C -0.802126 3.431359 0.944408 C 3.736092 0.302487 0.223923 C 5.229427 0.408934 -0.056206 C 3.259834 1.602126 0.869564 C 3.469846 -0.888249 1.141059 C -1.992549 -3.205049 0.591420 C -0.688125 -3.502251 1.324575 C -2.818010 -2.166225 1.345563 C -2.796274 -4.494128 0.459288 H -3.148186 4.753515 0.989211 H -2.444408 4.975857 -0.631654 H -3.797177 1.695744 0.659083 H -3.155689 2.521204 2.109736 H -2.250104 1.156811 1.390210 H -0.228428 4.111406 0.293278 H -0.179721 2.551942 1.168272 H -1.015443 3.952831 1.891927 H 5.468054 1.264885 -0.709278 H 5.630947 -0.510279 -0.513675 H 5.756514 0.564376 0.898530 H 3.446213 2.459968 0.201827 H 3.798228 1.774426 1.815607 H 3.799634 -1.826237 0.662570 H 4.028163 -0.766496 2.083483 H 2.396263 -0.966855 1.378384 H -0.908808 -3.919882 2.321142 H -0.089496 -4.240861 0.765534 H -3.106696 -2.558137 2.334599 H -2.236325 -1.243075 1.491573 H -2.248693 -5.260656 -0.114112 H -3.777333 -4.327468 -0.015096 H -2.982244 -4.896835 1.467281 H -3.937613 4.005673 -0.415407 H -3.738925 -1.923173 0.788812 H 2.181334 1.558680 1.087437 C 0.006022 -0.307926 -4.612000 C 0.129917 0.852191 -5.395191 C 0.350415 0.803697 -6.770878 C 0.472684 -0.423940 -7.416564 C 0.404682 -1.592500 -6.662547 C 0.185946 -1.527078 -5.287102 H 0.079207 1.836658 -4.922472 H 0.437629 1.735301 -7.338989 H 0.644758 -0.469413 -8.496763 H 0.534968 -2.565932 -7.146320 H 0.181459 -2.466534 -4.727847 H -3.057048 3.481013 -2.381527 H -1.992606 1.742086 -4.206094 H 4.610581 0.155557 -2.505012 H 2.527902 -0.153460 -4.261266 H -2.897479 -3.970523 -2.001131 H -1.880136 -2.399590 -3.993898 H -0.093880 -2.585243 1.456704 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Co 27.0000 0 58.930 0.011248 -0.132873 0.006939 1 O 8.0000 0 15.999 -0.012375 -0.199782 3.539666 2 H 1.0000 0 1.008 0.873898 1.194137 4.293527 3 C 6.0000 0 12.011 3.121212 -0.057888 -2.121267 4 C 6.0000 0 12.011 -1.806094 2.453161 -2.163031 5 C 6.0000 0 12.011 -1.616742 -3.057467 -1.876445 6 N 7.0000 0 14.007 -3.402333 4.435388 -1.908903 7 C 6.0000 0 12.011 -4.428277 5.058213 -4.223022 8 C 6.0000 0 12.011 -3.400780 3.443749 -5.934075 9 N 7.0000 0 14.007 -1.746693 1.899489 -4.660110 10 B 5.0000 0 10.810 -0.210439 -0.440547 -5.667715 11 N 7.0000 0 14.007 2.558409 -0.260099 -4.606404 12 N 7.0000 0 14.007 5.659057 0.193698 -1.972940 13 C 6.0000 0 12.011 6.701561 0.131953 -4.363769 14 C 6.0000 0 12.011 4.750542 -0.152593 -6.004118 15 N 7.0000 0 14.007 -1.574390 -2.759582 -4.420349 16 N 7.0000 0 14.007 -3.167028 -5.043510 -1.423900 17 C 6.0000 0 12.011 -4.175376 -5.922439 -3.660736 18 C 6.0000 0 12.011 -3.188088 -4.467059 -5.528420 19 C 6.0000 0 12.011 -3.986858 5.696674 0.522565 20 C 6.0000 0 12.011 -5.591253 8.040339 0.048467 21 C 6.0000 0 12.011 -5.433629 3.845202 2.193992 22 C 6.0000 0 12.011 -1.515799 6.484329 1.784672 23 C 6.0000 0 12.011 7.060190 0.571618 0.423152 24 C 6.0000 0 12.011 9.882184 0.772773 -0.106214 25 C 6.0000 0 12.011 6.160194 3.027579 1.643238 26 C 6.0000 0 12.011 6.557060 -1.678547 2.156289 27 C 6.0000 0 12.011 -3.765371 -6.056665 1.117623 28 C 6.0000 0 12.011 -1.300368 -6.618296 2.503084 29 C 6.0000 0 12.011 -5.325268 -4.093572 2.542746 30 C 6.0000 0 12.011 -5.284191 -8.492671 0.867929 31 H 1.0000 0 1.008 -5.949210 8.982841 1.869338 32 H 1.0000 0 1.008 -4.619262 9.403007 -1.193654 33 H 1.0000 0 1.008 -7.175624 3.204492 1.245486 34 H 1.0000 0 1.008 -5.963389 4.764386 3.986824 35 H 1.0000 0 1.008 -4.252081 2.186056 2.627116 36 H 1.0000 0 1.008 -0.431667 7.769431 0.554216 37 H 1.0000 0 1.008 -0.339623 4.822472 2.207714 38 H 1.0000 0 1.008 -1.918909 7.469769 3.575224 39 H 1.0000 0 1.008 10.333124 2.390287 -1.340341 40 H 1.0000 0 1.008 10.640948 -0.964287 -0.970705 41 H 1.0000 0 1.008 10.878235 1.066517 1.697976 42 H 1.0000 0 1.008 6.512399 4.648666 0.381399 43 H 1.0000 0 1.008 7.177610 3.353180 3.431000 44 H 1.0000 0 1.008 7.180268 -3.451088 1.252077 45 H 1.0000 0 1.008 7.612126 -1.448468 3.937213 46 H 1.0000 0 1.008 4.528280 -1.827091 2.604769 47 H 1.0000 0 1.008 -1.717399 -7.407504 4.386322 48 H 1.0000 0 1.008 -0.169123 -8.014066 1.446649 49 H 1.0000 0 1.008 -5.870806 -4.834178 4.411753 50 H 1.0000 0 1.008 -4.226042 -2.349071 2.818665 51 H 1.0000 0 1.008 -4.249414 -9.941199 -0.215641 52 H 1.0000 0 1.008 -7.138125 -8.177729 -0.028528 53 H 1.0000 0 1.008 -5.635625 -9.253677 2.772759 54 H 1.0000 0 1.008 -7.441011 7.569625 -0.785005 55 H 1.0000 0 1.008 -7.065545 -3.634270 1.490639 56 H 1.0000 0 1.008 4.122124 2.945479 2.054958 57 C 6.0000 0 12.011 0.011380 -0.581896 -8.715417 58 C 6.0000 0 12.011 0.245508 1.610408 -10.195433 59 C 6.0000 0 12.011 0.662188 1.518768 -12.795105 60 C 6.0000 0 12.011 0.893243 -0.801130 -14.015275 61 C 6.0000 0 12.011 0.764738 -3.009388 -12.590389 62 C 6.0000 0 12.011 0.351387 -2.885759 -9.991174 63 H 1.0000 0 1.008 0.149680 3.470780 -9.302124 64 H 1.0000 0 1.008 0.826999 3.279244 -13.868680 65 H 1.0000 0 1.008 1.218417 -0.887062 -16.056556 66 H 1.0000 0 1.008 1.010943 -4.848909 -13.504588 67 H 1.0000 0 1.008 0.342907 -4.661073 -8.934337 68 H 1.0000 0 1.008 -5.776984 6.578161 -4.500434 69 H 1.0000 0 1.008 -3.765480 3.292066 -7.948365 70 H 1.0000 0 1.008 8.712735 0.293960 -4.733787 71 H 1.0000 0 1.008 4.777043 -0.289997 -8.052626 72 H 1.0000 0 1.008 -5.475442 -7.503201 -3.781590 73 H 1.0000 0 1.008 -3.552943 -4.534568 -7.547374 74 H 1.0000 0 1.008 -0.177408 -4.885401 2.752772 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.869815613012 0.00000000 0.00000000 H 2 1 0 0.960831517697 113.40974195 0.00000000 C 1 2 3 1.994567323967 124.77895202 57.02782238 C 1 2 3 2.028832142642 125.13321949 291.91400516 C 1 2 3 2.032394389243 118.23097144 176.66304082 N 5 1 2 1.353471651028 139.67130102 355.38093411 C 7 5 1 1.379480522884 110.03414741 194.37396000 C 8 7 5 1.358445222602 106.49346705 358.99701941 N 5 1 2 1.353854938204 113.29359760 187.73769464 B 10 5 1 1.574345693147 120.84843611 355.75229529 N 4 1 2 1.352618741724 111.45160952 174.14393149 N 4 1 2 1.351833128886 142.07979999 351.72694114 C 13 4 1 1.380604245133 109.96380626 181.91111695 C 14 13 4 1.357232034995 106.54411574 0.26949934 N 6 1 2 1.355558941891 113.04329517 177.59600556 N 6 1 2 1.354585107973 139.53685367 13.74728829 C 17 6 1 1.379186433776 110.13480922 162.08693282 C 18 17 6 1.357534256326 106.53617218 0.97849632 C 7 5 1 1.482126314126 124.43778058 13.13303330 C 20 7 5 1.523774600427 109.86925441 173.05438605 C 20 7 5 1.525900065430 108.58854265 293.13735545 C 20 7 5 1.526329555104 108.90796835 53.61818873 C 13 4 1 1.482381612611 124.04504165 359.87102409 C 24 13 4 1.523106147678 110.02985264 179.85540944 C 24 13 4 1.527329139061 108.68774065 299.02326123 C 24 13 4 1.526393775821 108.75084323 59.75706299 C 17 6 1 1.482058511441 124.78421269 344.26302563 C 28 17 6 1.525570790240 108.89949060 306.89720588 C 28 17 6 1.526195581997 108.52554831 67.78440468 C 28 17 6 1.524846642232 109.86423718 187.43156672 H 21 20 7 1.101402702441 108.68402382 181.89220514 H 21 20 7 1.102988136760 111.73988086 300.71104345 H 22 20 7 1.103016791838 110.66563241 302.12141957 H 22 20 7 1.102390444225 110.06763265 182.39265084 H 22 20 7 1.101962219735 110.33181743 62.71680065 H 23 20 7 1.102525282663 110.84292578 58.73746346 H 23 20 7 1.100399396753 110.81504014 298.09735743 H 23 20 7 1.102374871113 109.84657607 178.57232165 H 25 24 13 1.102768583430 112.04438211 61.00239225 H 25 24 13 1.102473848910 112.03216567 298.36318356 H 25 24 13 1.101591732002 108.63793220 179.58164572 H 26 24 13 1.102951693435 110.68360805 299.88429438 H 26 24 13 1.102067333131 110.09510662 180.06444888 H 27 24 13 1.103418925949 110.51507825 59.60180998 H 27 24 13 1.102136365897 109.83078882 178.97855548 H 27 24 13 1.102308767111 110.78571244 298.81372391 H 29 28 17 1.102842653285 109.69069804 181.04092666 H 29 28 17 1.102918258104 110.54606720 300.32865779 H 30 28 17 1.102327599042 110.05954935 177.45684694 H 30 28 17 1.100855709083 110.52013930 297.29777389 H 31 28 17 1.102813802469 111.77339076 58.79513106 H 31 28 17 1.102403702361 112.24404139 296.15285344 H 31 28 17 1.101275038071 108.59214322 177.58119184 H 21 20 7 1.102144177490 112.13462499 63.26590502 H 30 28 17 1.103236483594 110.61396734 57.93228273 H 26 24 13 1.101144552537 110.82280812 60.21152141 C 11 10 5 1.618769591308 114.28116338 188.86267424 C 58 11 10 1.405208094153 121.56932502 35.74342077 C 59 58 11 1.394089746576 122.35869727 174.20056357 C 60 59 58 1.392462844492 120.14140249 359.19579619 C 61 60 59 1.392371368667 118.98086034 358.41002117 C 62 61 60 1.394265049592 120.16600535 1.48581833 H 59 58 11 1.093255718170 119.89063073 355.77602114 H 60 59 58 1.094642574318 119.67891573 179.84930774 H 61 60 59 1.094764139017 120.52760253 179.92940427 H 62 61 60 1.094797791900 120.07376279 182.22539268 H 63 62 61 1.093326232725 117.70616479 182.50214403 H 8 7 5 1.085292205441 123.77622959 179.45821095 H 9 8 7 1.086216475939 129.00854528 178.14772722 H 14 13 4 1.085520243770 123.72384904 180.15136579 H 15 14 13 1.086550090026 129.47058030 180.20735856 H 18 17 6 1.084953225457 123.77444975 180.06569120 H 19 18 17 1.086277395511 128.97527919 181.67818803 H 29 28 17 1.100676542029 110.91681296 61.37080641 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.533439429522 0.00000000 0.00000000 H 2 1 0 1.815708429287 113.40974195 0.00000000 C 1 2 3 3.769185997966 124.77895202 57.02782238 C 1 2 3 3.833937121290 125.13321949 291.91400516 C 1 2 3 3.840668791788 118.23097144 176.66304082 N 5 1 2 2.557690750470 139.67130102 355.38093411 C 7 5 1 2.606840395329 110.03414741 194.37396000 C 8 7 5 2.567089438651 106.49346705 358.99701941 N 5 1 2 2.558415058263 113.29359760 187.73769464 B 10 5 1 2.975082200166 120.84843611 355.75229529 N 4 1 2 2.556078985467 111.45160952 174.14393149 N 4 1 2 2.554594392357 142.07979999 351.72694114 C 13 4 1 2.608963922631 109.96380626 181.91111695 C 14 13 4 2.564796846325 106.54411574 0.26949934 N 6 1 2 2.561635158562 113.04329517 177.59600556 N 6 1 2 2.559794879158 139.53685367 13.74728829 C 17 6 1 2.606284647456 110.13480922 162.08693282 C 18 17 6 2.565367961872 106.53617218 0.97849632 C 7 5 1 2.800812829576 124.43778058 13.13303330 C 20 7 5 2.879516684632 109.86925441 173.05438605 C 20 7 5 2.883533231395 108.58854265 293.13735545 C 20 7 5 2.884344849256 108.90796835 53.61818873 C 13 4 1 2.801295273796 124.04504165 359.87102409 C 24 13 4 2.878253492003 110.02985264 179.85540944 C 24 13 4 2.886233789183 108.68774065 299.02326123 C 24 13 4 2.884466208823 108.75084323 59.75706299 C 17 6 1 2.800684701070 124.78421269 344.26302563 C 28 17 6 2.882910991463 108.89949060 306.89720588 C 28 17 6 2.884091676774 108.52554831 67.78440468 C 28 17 6 2.881542550049 109.86423718 187.43156672 H 21 20 7 2.081349470773 108.68402382 181.89220514 H 21 20 7 2.084345507440 111.73988086 300.71104345 H 22 20 7 2.084399657689 110.66563241 302.12141957 H 22 20 7 2.083216032236 110.06763265 182.39265084 H 22 20 7 2.082406805228 110.33181743 62.71680065 H 23 20 7 2.083470839958 110.84292578 58.73746346 H 23 20 7 2.079453497795 110.81504014 298.09735743 H 23 20 7 2.083186603321 109.84657607 178.57232165 H 25 24 13 2.083930611774 112.04438211 61.00239225 H 25 24 13 2.083373644251 112.03216567 298.36318356 H 25 24 13 2.081706684875 108.63793220 179.58164572 H 26 24 13 2.084276639536 110.68360805 299.88429438 H 26 24 13 2.082605440758 110.09510662 180.06444888 H 27 24 13 2.085159581029 110.51507825 59.60180998 H 27 24 13 2.082735893781 109.83078882 178.97855548 H 27 24 13 2.083061684860 110.78571244 298.81372391 H 29 28 17 2.084070583516 109.69069804 181.04092666 H 29 28 17 2.084213455918 110.54606720 300.32865779 H 30 28 17 2.083097272052 110.05954935 177.45684694 H 30 28 17 2.080315803130 110.52013930 297.29777389 H 31 28 17 2.084016063375 111.77339076 58.79513106 H 31 28 17 2.083241086483 112.24404139 296.15285344 H 31 28 17 2.081108220077 108.59214322 177.58119184 H 21 20 7 2.082750655552 112.13462499 63.26590502 H 30 28 17 2.084814814943 110.61396734 57.93228273 H 26 24 13 2.080861638155 110.82280812 60.21152141 C 11 10 5 3.059031201493 114.28116338 188.86267424 C 58 11 10 2.655458459119 121.56932502 35.74342077 C 59 58 11 2.634447827136 122.35869727 174.20056357 C 60 59 58 2.631373427750 120.14140249 359.19579619 C 61 60 59 2.631200563495 118.98086034 358.41002117 C 62 61 60 2.634779101827 120.16600535 1.48581833 H 59 58 11 2.065953901685 119.89063073 355.77602114 H 60 59 58 2.068574679991 119.67891573 179.84930774 H 61 60 59 2.068804403979 120.52760253 179.92940427 H 62 61 60 2.068867998713 120.07376279 182.22539268 H 63 62 61 2.066087154882 117.70616479 182.50214403 H 8 7 5 2.050905043562 123.77622959 179.45821095 H 9 8 7 2.052651661679 129.00854528 178.14772722 H 14 13 4 2.051335973553 123.72384904 180.15136579 H 15 14 13 2.053282100937 129.47058030 180.20735856 H 18 17 6 2.050264464229 123.77444975 180.06569120 H 19 18 17 2.052766782986 128.97527919 181.67818803 H 29 28 17 2.079977226466 110.91681296 61.37080641 --------------------- BASIS SET INFORMATION --------------------- There are 8 groups of distinct atoms Group 1 Type Co : 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 C : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 Type B : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 8 Type H : 4s contracted to 2s pattern {31} Atom 0Co basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3C basis set group => 4 Atom 4C basis set group => 4 Atom 5C basis set group => 4 Atom 6N basis set group => 5 Atom 7C basis set group => 6 Atom 8C basis set group => 6 Atom 9N basis set group => 5 Atom 10B basis set group => 7 Atom 11N basis set group => 5 Atom 12N basis set group => 5 Atom 13C basis set group => 6 Atom 14C basis set group => 6 Atom 15N basis set group => 5 Atom 16N basis set group => 5 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 29C basis set group => 6 Atom 30C basis set group => 6 Atom 31H basis set group => 8 Atom 32H basis set group => 8 Atom 33H basis set group => 8 Atom 34H basis set group => 8 Atom 35H basis set group => 8 Atom 36H basis set group => 8 Atom 37H basis set group => 8 Atom 38H basis set group => 8 Atom 39H basis set group => 8 Atom 40H basis set group => 8 Atom 41H basis set group => 8 Atom 42H basis set group => 8 Atom 43H basis set group => 8 Atom 44H basis set group => 8 Atom 45H basis set group => 8 Atom 46H basis set group => 8 Atom 47H basis set group => 8 Atom 48H basis set group => 8 Atom 49H basis set group => 8 Atom 50H basis set group => 8 Atom 51H basis set group => 8 Atom 52H basis set group => 8 Atom 53H basis set group => 8 Atom 54H basis set group => 8 Atom 55H basis set group => 8 Atom 56H basis set group => 8 Atom 57C basis set group => 6 Atom 58C basis set group => 6 Atom 59C basis set group => 6 Atom 60C basis set group => 6 Atom 61C basis set group => 6 Atom 62C basis set group => 6 Atom 63H basis set group => 8 Atom 64H basis set group => 8 Atom 65H basis set group => 8 Atom 66H basis set group => 8 Atom 67H basis set group => 8 Atom 68H basis set group => 8 Atom 69H basis set group => 8 Atom 70H basis set group => 8 Atom 71H basis set group => 8 Atom 72H basis set group => 8 Atom 73H basis set group => 8 Atom 74H basis set group => 8 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 6 groups of distinct atoms Group 1 Type Co : 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 C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 6 Type B : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Co basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3C basis set group => 4 Atom 4C basis set group => 4 Atom 5C basis set group => 4 Atom 6N basis set group => 5 Atom 7C basis set group => 4 Atom 8C basis set group => 4 Atom 9N basis set group => 5 Atom 10B basis set group => 6 Atom 11N basis set group => 5 Atom 12N basis set group => 5 Atom 13C basis set group => 4 Atom 14C basis set group => 4 Atom 15N basis set group => 5 Atom 16N basis set group => 5 Atom 17C basis set group => 4 Atom 18C basis set group => 4 Atom 19C basis set group => 4 Atom 20C basis set group => 4 Atom 21C basis set group => 4 Atom 22C basis set group => 4 Atom 23C basis set group => 4 Atom 24C basis set group => 4 Atom 25C basis set group => 4 Atom 26C basis set group => 4 Atom 27C basis set group => 4 Atom 28C basis set group => 4 Atom 29C basis set group => 4 Atom 30C basis set group => 4 Atom 31H basis set group => 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 37H basis set group => 3 Atom 38H basis set group => 3 Atom 39H basis set group => 3 Atom 40H basis set group => 3 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50H basis set group => 3 Atom 51H basis set group => 3 Atom 52H basis set group => 3 Atom 53H basis set group => 3 Atom 54H basis set group => 3 Atom 55H basis set group => 3 Atom 56H basis set group => 3 Atom 57C basis set group => 4 Atom 58C basis set group => 4 Atom 59C basis set group => 4 Atom 60C basis set group => 4 Atom 61C basis set group => 4 Atom 62C basis set group => 4 Atom 63H basis set group => 3 Atom 64H basis set group => 3 Atom 65H basis set group => 3 Atom 66H basis set group => 3 Atom 67H basis set group => 3 Atom 68H basis set group => 3 Atom 69H basis set group => 3 Atom 70H basis set group => 3 Atom 71H basis set group => 3 Atom 72H basis set group => 3 Atom 73H basis set group => 3 Atom 74H basis set group => 3 ************************************************************ * 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 ... 649 # of primitive gaussian functions ... 1199 # of contracted shells ... 328 # of contracted basis functions ... 704 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1187 # of primitive gaussian functions ... 3181 # of contracted shells ... 743 # of contracted aux-basis functions ... 2233 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.17 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.008 sec) 39577 of 53956 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.008 sec) Storage of shell pair data ... done ( 0.011 sec) Shell pair data done in ( 0.027 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.668 sec ( 0.028 min) One electron matrix time ... 0.585 sec ( 0.010 min) = 35.1% Schwartz matrix evaluation time ... 0.533 sec ( 0.009 min) = 32.0% Two index repulsion integral time ... 0.179 sec ( 0.003 min) = 10.8% Cholesky decomposition of V ... 0.312 sec ( 0.005 min) = 18.7% 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 .... 2233 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 012_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 4 Number of Electrons NEL .... 283 Basis Dimension Dim .... 704 Nuclear Repulsion ENuc .... 4970.4482423895 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 ... 1.388e-04 Time for diagonalization ... 0.092 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.092 sec Total time needed ... 0.186 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 92196 ( 0.0 sec) # of grid points (after weights+screening) ... 79328 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.1 sec Reduced shell lists constructed in 0.3 sec Total number of grid points ... 79328 Total number of batches ... 1280 Average number of points per batch ... 61 Average number of grid points per atom ... 1058 Average number of shells per batch ... 195.12 (59.49%) Average number of basis functions per batch ... 417.07 (59.24%) Average number of large shells per batch ... 123.70 (63.40%) Average number of large basis fcns per batch ... 271.56 (65.11%) Maximum spatial batch extension ... 8.61, 13.24, 18.38 au Average spatial batch extension ... 0.13, 0.13, 0.13 au Time for grid setup = 0.484 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.3 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 282.977022900 EX = -227.268491715 EC = -9.885658342 EX+EC = -237.154150057 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.1 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 1.8 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 33748 ( 0.0 sec) # of grid points (after weights+screening) ... 29438 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 29438 Total number of batches ... 497 Average number of points per batch ... 59 Average number of grid points per atom ... 393 Average number of shells per batch ... 202.27 (61.67%) Average number of basis functions per batch ... 436.70 (62.03%) Average number of large shells per batch ... 129.39 (63.97%) Average number of large basis fcns per batch ... 285.03 (65.27%) Maximum spatial batch extension ... 6.11, 7.21, 13.90 au Average spatial batch extension ... 0.16, 0.17, 0.19 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 42992 ( 0.0 sec) # of grid points (after weights+screening) ... 37373 ( 0.1 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.1 sec Total number of grid points ... 37373 Total number of batches ... 616 Average number of points per batch ... 60 Average number of grid points per atom ... 498 Average number of shells per batch ... 200.12 (61.01%) Average number of basis functions per batch ... 430.48 (61.15%) Average number of large shells per batch ... 128.22 (64.07%) Average number of large basis fcns per batch ... 282.28 (65.57%) Maximum spatial batch extension ... 5.84, 7.15, 15.09 au Average spatial batch extension ... 0.14, 0.15, 0.17 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 4.010 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-110 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 80004 ( 0.0 sec) # of grid points (after weights+screening) ... 69123 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 69123 Total number of batches ... 1117 Average number of points per batch ... 61 Average number of grid points per atom ... 922 Average number of shells per batch ... 196.46 (59.90%) Average number of basis functions per batch ... 420.52 (59.73%) Average number of large shells per batch ... 124.96 (63.60%) Average number of large basis fcns per batch ... 274.85 (65.36%) Maximum spatial batch extension ... 7.77, 11.84, 18.33 au Average spatial batch extension ... 0.13, 0.14, 0.15 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) Time for X-Grid setup = 1.568 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 Co 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 C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for B used is 3.8692 Bohr (= 2.0475 Ang.) Calculating surface ... done! ( 0.3s) GEPOL surface points ... 2482 GEPOL Volume ... 4183.2148 GEPOL Surface-area ... 1761.0670 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.4s) Overall time for CPCM initialization ... 0.8s -------------- 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 -2859.0857550550 0.000000000000 0.02594044 0.00023443 0.1613700 0.095362638 1 -2859.4209158232 -0.335160768213 0.02328531 0.00026794 0.1096247 0.062184805 2 -2859.5943878148 -0.173471991556 0.03601533 0.00035742 0.0893044 0.037143228 3 -2859.6854418275 -0.091054012706 0.02903277 0.00035506 0.0544932 0.016808859 4 -2859.7032831708 -0.017841343354 0.01746262 0.00012915 0.0072576 0.005334184 5 -2859.7061793746 -0.002896203741 0.01539724 0.00010491 0.0126861 0.004428498 6 -2859.7095736371 -0.003394262492 0.00860027 0.00006704 0.0056767 0.002798016 7 -2859.7102287955 -0.000655158422 0.00430553 0.00004899 0.0101714 0.003706047 8 -2859.7108956927 -0.000666897242 0.00452594 0.00003428 0.0039418 0.002480668 9 -2859.7114151953 -0.000519502549 0.00247130 0.00001876 0.0016692 0.000927134 10 -2859.7115023822 -0.000087186886 0.00128316 0.00000929 0.0004853 0.000422568 11 -2859.7115233779 -0.000020995701 0.00073354 0.00000516 0.0003880 0.000244046 12 -2859.7115242819 -0.000000903997 0.00027714 0.00000349 0.0005280 0.000311214 *** 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 13 -2859.71153024 -0.0000059541 0.000135 0.000135 0.000170 0.000002 *** Restarting incremental Fock matrix formation *** 14 -2859.71153193 -0.0000016903 0.000139 0.000771 0.000407 0.000003 15 -2859.71152708 0.0000048431 0.000657 0.000632 0.000289 0.000002 16 -2859.71153326 -0.0000061794 0.000165 0.000463 0.000216 0.000003 17 -2859.71153039 0.0000028711 0.000304 0.000304 0.000169 0.000002 18 -2859.71153432 -0.0000039248 0.000047 0.000487 0.000126 0.000001 19 -2859.71153463 -0.0000003120 0.000036 0.000741 0.000189 0.000001 20 -2859.71153496 -0.0000003358 0.000020 0.000910 0.000230 0.000001 21 -2859.71153520 -0.0000002390 0.000011 0.000065 0.000029 0.000000 22 -2859.71153505 0.0000001525 0.000008 0.000069 0.000028 0.000000 23 -2859.71153497 0.0000000826 0.000005 0.000060 0.000025 0.000000 24 -2859.71153483 0.0000001411 0.000003 0.000083 0.000020 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 25 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 359342 ( 0.0 sec) # of grid points (after weights+screening) ... 300535 ( 0.7 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 1.0 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 300535 Total number of batches ... 4733 Average number of points per batch ... 63 Average number of grid points per atom ... 4007 Average number of shells per batch ... 182.71 (55.70%) Average number of basis functions per batch ... 384.60 (54.63%) Average number of large shells per batch ... 113.08 (61.89%) Average number of large basis fcns per batch ... 247.29 (64.30%) Maximum spatial batch extension ... 10.74, 11.78, 12.07 au Average spatial batch extension ... 0.09, 0.09, 0.09 au Final grid set up in 2.3 sec Final integration ... done ( 1.8 sec) Change in XC energy ... -0.001642761 Integrated number of electrons ... 283.001036318 Previous integrated no of electrons ... 283.001850808 Old exchange energy = -30.574247120 Eh New exchange energy = -30.574240740 Eh Exchange energy change after final integration = 0.000006380 Eh Total energy after final integration = -2859.713171206 Eh Final COS-X integration done in = 18.224 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2859.71317121 Eh -77816.75152 eV Components: Nuclear Repulsion : 4970.44824239 Eh 135252.77279 eV Electronic Energy : -7830.16141360 Eh -213069.52431 eV One Electron Energy: -13829.29372198 Eh -376314.21362 eV Two Electron Energy: 5999.13230839 Eh 163244.68931 eV CPCM Dielectric : -0.02528904 Eh -0.68815 eV Virial components: Potential Energy : -5705.79319030 Eh -155262.52610 eV Kinetic Energy : 2846.08001909 Eh 77445.77459 eV Virial Ratio : 2.00479015 DFT components: N(Alpha) : 143.000519336153 electrons N(Beta) : 140.000516981547 electrons N(Total) : 283.001036317700 electrons E(X) : -229.246531648731 Eh E(C) : -11.599442458518 Eh E(XC) : -240.845974107249 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03921026 Charge-correction : -0.00046370 Eh -0.01262 eV Free-energy (cav+disp) : 0.00742080 Eh 0.20193 eV Corrected G(solv) : -2859.70621411 Eh -77816.56220 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 1.9918e-09 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3307e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6382e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.4738e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 1.8433e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (012_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (012_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (012_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 : 3.773024 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.023024 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -276.779407 -7531.5506 1 1.0000 -32.650634 -888.4689 2 1.0000 -28.350186 -771.4478 3 1.0000 -28.332775 -770.9740 4 1.0000 -28.331156 -770.9300 5 1.0000 -18.876676 -513.6605 6 1.0000 -14.218041 -386.8926 7 1.0000 -14.217780 -386.8855 8 1.0000 -14.217095 -386.8668 9 1.0000 -14.189088 -386.1047 10 1.0000 -14.188815 -386.0973 11 1.0000 -14.188226 -386.0812 12 1.0000 -10.098736 -274.8006 13 1.0000 -10.098093 -274.7831 14 1.0000 -10.096290 -274.7340 15 1.0000 -10.063333 -273.8372 16 1.0000 -10.063000 -273.8282 17 1.0000 -10.062242 -273.8075 18 1.0000 -10.061091 -273.7762 19 1.0000 -10.060245 -273.7532 20 1.0000 -10.060114 -273.7496 21 1.0000 -10.059557 -273.7345 22 1.0000 -10.059421 -273.7308 23 1.0000 -10.058596 -273.7083 24 1.0000 -10.043244 -273.2906 25 1.0000 -10.042262 -273.2638 26 1.0000 -10.042222 -273.2627 27 1.0000 -10.040722 -273.2219 28 1.0000 -10.040558 -273.2175 29 1.0000 -10.031998 -272.9845 30 1.0000 -10.031081 -272.9596 31 1.0000 -10.030453 -272.9425 32 1.0000 -10.029542 -272.9177 33 1.0000 -10.028675 -272.8941 34 1.0000 -10.027270 -272.8559 35 1.0000 -10.024204 -272.7725 36 1.0000 -10.023871 -272.7634 37 1.0000 -10.022898 -272.7369 38 1.0000 -10.022380 -272.7228 39 1.0000 -6.653202 -181.0428 40 1.0000 -3.689471 -100.3956 41 1.0000 -2.416851 -65.7659 42 1.0000 -2.379343 -64.7452 43 1.0000 -2.376219 -64.6602 44 1.0000 -0.990184 -26.9443 45 1.0000 -0.984352 -26.7856 46 1.0000 -0.983275 -26.7563 47 1.0000 -0.879927 -23.9440 48 1.0000 -0.878775 -23.9127 49 1.0000 -0.863827 -23.5059 50 1.0000 -0.862085 -23.4585 51 1.0000 -0.813724 -22.1425 52 1.0000 -0.774619 -21.0785 53 1.0000 -0.765263 -20.8239 54 1.0000 -0.763487 -20.7755 55 1.0000 -0.720635 -19.6095 56 1.0000 -0.711779 -19.3685 57 1.0000 -0.711400 -19.3582 58 1.0000 -0.706285 -19.2190 59 1.0000 -0.705225 -19.1902 60 1.0000 -0.659820 -17.9546 61 1.0000 -0.656332 -17.8597 62 1.0000 -0.655368 -17.8335 63 1.0000 -0.654573 -17.8118 64 1.0000 -0.654047 -17.7975 65 1.0000 -0.652034 -17.7428 66 1.0000 -0.622698 -16.9445 67 1.0000 -0.604984 -16.4624 68 1.0000 -0.603691 -16.4273 69 1.0000 -0.592632 -16.1263 70 1.0000 -0.569212 -15.4890 71 1.0000 -0.567580 -15.4446 72 1.0000 -0.565149 -15.3785 73 1.0000 -0.564966 -15.3735 74 1.0000 -0.530667 -14.4402 75 1.0000 -0.518572 -14.1111 76 1.0000 -0.518147 -14.0995 77 1.0000 -0.514843 -14.0096 78 1.0000 -0.492124 -13.3914 79 1.0000 -0.488457 -13.2916 80 1.0000 -0.483298 -13.1512 81 1.0000 -0.460993 -12.5442 82 1.0000 -0.450666 -12.2632 83 1.0000 -0.448669 -12.2089 84 1.0000 -0.440581 -11.9888 85 1.0000 -0.438026 -11.9193 86 1.0000 -0.437669 -11.9096 87 1.0000 -0.434563 -11.8250 88 1.0000 -0.429062 -11.6754 89 1.0000 -0.428013 -11.6468 90 1.0000 -0.421273 -11.4634 91 1.0000 -0.418500 -11.3880 92 1.0000 -0.416292 -11.3279 93 1.0000 -0.413980 -11.2650 94 1.0000 -0.411495 -11.1973 95 1.0000 -0.406469 -11.0606 96 1.0000 -0.403120 -10.9695 97 1.0000 -0.401543 -10.9266 98 1.0000 -0.400191 -10.8897 99 1.0000 -0.396726 -10.7955 100 1.0000 -0.391126 -10.6431 101 1.0000 -0.383154 -10.4262 102 1.0000 -0.382169 -10.3993 103 1.0000 -0.372764 -10.1434 104 1.0000 -0.367518 -10.0007 105 1.0000 -0.366196 -9.9647 106 1.0000 -0.361997 -9.8504 107 1.0000 -0.359727 -9.7887 108 1.0000 -0.357857 -9.7378 109 1.0000 -0.353537 -9.6202 110 1.0000 -0.352720 -9.5980 111 1.0000 -0.352361 -9.5882 112 1.0000 -0.350744 -9.5442 113 1.0000 -0.347137 -9.4461 114 1.0000 -0.346342 -9.4244 115 1.0000 -0.345127 -9.3914 116 1.0000 -0.341304 -9.2874 117 1.0000 -0.335381 -9.1262 118 1.0000 -0.328980 -8.9520 119 1.0000 -0.328097 -8.9280 120 1.0000 -0.327264 -8.9053 121 1.0000 -0.326606 -8.8874 122 1.0000 -0.323604 -8.8057 123 1.0000 -0.323215 -8.7951 124 1.0000 -0.319792 -8.7020 125 1.0000 -0.314572 -8.5599 126 1.0000 -0.308660 -8.3991 127 1.0000 -0.299563 -8.1515 128 1.0000 -0.290882 -7.9153 129 1.0000 -0.279667 -7.6101 130 1.0000 -0.274346 -7.4653 131 1.0000 -0.265927 -7.2363 132 1.0000 -0.260387 -7.0855 133 1.0000 -0.257143 -6.9972 134 1.0000 -0.244525 -6.6539 135 1.0000 -0.242976 -6.6117 136 1.0000 -0.240953 -6.5567 137 1.0000 -0.221093 -6.0162 138 1.0000 -0.214290 -5.8311 139 1.0000 -0.210816 -5.7366 140 1.0000 -0.210143 -5.7183 141 1.0000 -0.180142 -4.9019 142 1.0000 -0.167675 -4.5627 143 0.0000 -0.024352 -0.6626 144 0.0000 -0.019935 -0.5425 145 0.0000 -0.000575 -0.0156 146 0.0000 0.009979 0.2715 147 0.0000 0.021453 0.5838 148 0.0000 0.026429 0.7192 149 0.0000 0.026986 0.7343 150 0.0000 0.034309 0.9336 151 0.0000 0.045730 1.2444 152 0.0000 0.052478 1.4280 153 0.0000 0.055873 1.5204 154 0.0000 0.059959 1.6316 155 0.0000 0.065862 1.7922 156 0.0000 0.074029 2.0144 157 0.0000 0.083276 2.2661 158 0.0000 0.084338 2.2949 159 0.0000 0.085316 2.3216 160 0.0000 0.090430 2.4607 161 0.0000 0.090780 2.4703 162 0.0000 0.096527 2.6266 163 0.0000 0.097029 2.6403 164 0.0000 0.099243 2.7005 165 0.0000 0.101616 2.7651 166 0.0000 0.108269 2.9462 167 0.0000 0.109041 2.9671 168 0.0000 0.111331 3.0295 169 0.0000 0.115553 3.1444 170 0.0000 0.117010 3.1840 171 0.0000 0.124115 3.3774 172 0.0000 0.126139 3.4324 173 0.0000 0.128680 3.5016 174 0.0000 0.131203 3.5702 175 0.0000 0.137226 3.7341 176 0.0000 0.141524 3.8511 177 0.0000 0.143342 3.9005 178 0.0000 0.145028 3.9464 179 0.0000 0.147256 4.0070 180 0.0000 0.150135 4.0854 181 0.0000 0.153743 4.1836 182 0.0000 0.154402 4.2015 183 0.0000 0.157151 4.2763 184 0.0000 0.158081 4.3016 185 0.0000 0.159464 4.3392 186 0.0000 0.161626 4.3981 187 0.0000 0.163903 4.4600 188 0.0000 0.165434 4.5017 189 0.0000 0.167069 4.5462 190 0.0000 0.169382 4.6091 191 0.0000 0.174649 4.7524 192 0.0000 0.178372 4.8537 193 0.0000 0.179514 4.8848 194 0.0000 0.182741 4.9726 195 0.0000 0.185151 5.0382 196 0.0000 0.186973 5.0878 197 0.0000 0.194366 5.2890 198 0.0000 0.199711 5.4344 199 0.0000 0.200824 5.4647 200 0.0000 0.205641 5.5958 201 0.0000 0.213232 5.8023 202 0.0000 0.217816 5.9271 203 0.0000 0.223430 6.0798 204 0.0000 0.226214 6.1556 205 0.0000 0.232034 6.3140 206 0.0000 0.234047 6.3687 207 0.0000 0.238897 6.5007 208 0.0000 0.240753 6.5512 209 0.0000 0.242018 6.5856 210 0.0000 0.248428 6.7601 211 0.0000 0.251052 6.8315 212 0.0000 0.256958 6.9922 213 0.0000 0.258871 7.0442 214 0.0000 0.267036 7.2664 215 0.0000 0.270531 7.3615 216 0.0000 0.273588 7.4447 217 0.0000 0.277828 7.5601 218 0.0000 0.281893 7.6707 219 0.0000 0.285558 7.7704 220 0.0000 0.289710 7.8834 221 0.0000 0.294664 8.0182 222 0.0000 0.298312 8.1175 223 0.0000 0.310767 8.4564 224 0.0000 0.315920 8.5966 225 0.0000 0.324216 8.8224 226 0.0000 0.330628 8.9968 227 0.0000 0.339935 9.2501 228 0.0000 0.345621 9.4048 229 0.0000 0.348305 9.4779 230 0.0000 0.357268 9.7218 231 0.0000 0.363496 9.8912 232 0.0000 0.364477 9.9179 233 0.0000 0.366420 9.9708 234 0.0000 0.374799 10.1988 235 0.0000 0.378274 10.2934 236 0.0000 0.381878 10.3914 237 0.0000 0.385314 10.4849 238 0.0000 0.393142 10.6979 239 0.0000 0.395213 10.7543 240 0.0000 0.402490 10.9523 241 0.0000 0.405032 11.0215 242 0.0000 0.405670 11.0389 243 0.0000 0.410718 11.1762 244 0.0000 0.416700 11.3390 245 0.0000 0.416832 11.3426 246 0.0000 0.423407 11.5215 247 0.0000 0.429041 11.6748 248 0.0000 0.433892 11.8068 249 0.0000 0.438891 11.9428 250 0.0000 0.444846 12.1049 251 0.0000 0.446470 12.1491 252 0.0000 0.448903 12.2153 253 0.0000 0.451845 12.2953 254 0.0000 0.453485 12.3400 255 0.0000 0.456230 12.4146 256 0.0000 0.461328 12.5534 257 0.0000 0.467072 12.7097 258 0.0000 0.468918 12.7599 259 0.0000 0.472096 12.8464 260 0.0000 0.474564 12.9135 261 0.0000 0.476911 12.9774 262 0.0000 0.478301 13.0152 263 0.0000 0.488031 13.2800 264 0.0000 0.491320 13.3695 265 0.0000 0.503869 13.7110 266 0.0000 0.510430 13.8895 267 0.0000 0.515273 14.0213 268 0.0000 0.517650 14.0860 269 0.0000 0.522730 14.2242 270 0.0000 0.527073 14.3424 271 0.0000 0.531871 14.4729 272 0.0000 0.534880 14.5548 273 0.0000 0.541709 14.7406 274 0.0000 0.544440 14.8150 275 0.0000 0.551466 15.0061 276 0.0000 0.555793 15.1239 277 0.0000 0.559201 15.2166 278 0.0000 0.562209 15.2985 279 0.0000 0.565218 15.3804 280 0.0000 0.569693 15.5021 281 0.0000 0.573760 15.6128 282 0.0000 0.576402 15.6847 283 0.0000 0.584972 15.9179 284 0.0000 0.588142 16.0042 285 0.0000 0.588943 16.0259 286 0.0000 0.599479 16.3127 287 0.0000 0.609047 16.5730 288 0.0000 0.613273 16.6880 289 0.0000 0.619577 16.8595 290 0.0000 0.624149 16.9840 291 0.0000 0.628295 17.0968 292 0.0000 0.630207 17.1488 293 0.0000 0.633509 17.2387 294 0.0000 0.639791 17.4096 295 0.0000 0.642862 17.4932 296 0.0000 0.644348 17.5336 297 0.0000 0.647215 17.6116 298 0.0000 0.652150 17.7459 299 0.0000 0.655063 17.8252 300 0.0000 0.655873 17.8472 301 0.0000 0.658026 17.9058 302 0.0000 0.663202 18.0466 303 0.0000 0.664745 18.0886 304 0.0000 0.666103 18.1256 305 0.0000 0.668295 18.1852 306 0.0000 0.671054 18.2603 307 0.0000 0.672263 18.2932 308 0.0000 0.676197 18.4003 309 0.0000 0.678519 18.4634 310 0.0000 0.679797 18.4982 311 0.0000 0.682021 18.5587 312 0.0000 0.683958 18.6115 313 0.0000 0.686951 18.6929 314 0.0000 0.688411 18.7326 315 0.0000 0.690349 18.7854 316 0.0000 0.691437 18.8150 317 0.0000 0.693375 18.8677 318 0.0000 0.697165 18.9708 319 0.0000 0.697687 18.9850 320 0.0000 0.700461 19.0605 321 0.0000 0.705280 19.1916 322 0.0000 0.706000 19.2112 323 0.0000 0.708221 19.2717 324 0.0000 0.711599 19.3636 325 0.0000 0.713146 19.4057 326 0.0000 0.715746 19.4764 327 0.0000 0.716734 19.5033 328 0.0000 0.720456 19.6046 329 0.0000 0.722739 19.6667 330 0.0000 0.723556 19.6890 331 0.0000 0.726242 19.7620 332 0.0000 0.729691 19.8559 333 0.0000 0.732387 19.9293 334 0.0000 0.733936 19.9714 335 0.0000 0.736625 20.0446 336 0.0000 0.741550 20.1786 337 0.0000 0.742584 20.2067 338 0.0000 0.744699 20.2643 339 0.0000 0.747749 20.3473 340 0.0000 0.749698 20.4003 341 0.0000 0.756564 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0.091636 2.4935 162 0.0000 0.096607 2.6288 163 0.0000 0.097316 2.6481 164 0.0000 0.099814 2.7161 165 0.0000 0.102307 2.7839 166 0.0000 0.109213 2.9718 167 0.0000 0.109729 2.9859 168 0.0000 0.111701 3.0395 169 0.0000 0.115664 3.1474 170 0.0000 0.117331 3.1927 171 0.0000 0.126073 3.4306 172 0.0000 0.127357 3.4656 173 0.0000 0.130472 3.5503 174 0.0000 0.133884 3.6432 175 0.0000 0.137469 3.7407 176 0.0000 0.142486 3.8772 177 0.0000 0.144195 3.9237 178 0.0000 0.146217 3.9788 179 0.0000 0.148417 4.0386 180 0.0000 0.151201 4.1144 181 0.0000 0.155416 4.2291 182 0.0000 0.156702 4.2641 183 0.0000 0.157411 4.2834 184 0.0000 0.158341 4.3087 185 0.0000 0.160387 4.3644 186 0.0000 0.162173 4.4129 187 0.0000 0.165101 4.4926 188 0.0000 0.167445 4.5564 189 0.0000 0.168884 4.5956 190 0.0000 0.170005 4.6261 191 0.0000 0.174896 4.7592 192 0.0000 0.178765 4.8644 193 0.0000 0.180261 4.9051 194 0.0000 0.185176 5.0389 195 0.0000 0.187100 5.0913 196 0.0000 0.189194 5.1482 197 0.0000 0.196216 5.3393 198 0.0000 0.202022 5.4973 199 0.0000 0.205448 5.5905 200 0.0000 0.206542 5.6203 201 0.0000 0.215232 5.8568 202 0.0000 0.220516 6.0006 203 0.0000 0.224732 6.1153 204 0.0000 0.226953 6.1757 205 0.0000 0.232860 6.3364 206 0.0000 0.234482 6.3806 207 0.0000 0.239319 6.5122 208 0.0000 0.242946 6.6109 209 0.0000 0.244140 6.6434 210 0.0000 0.250495 6.8163 211 0.0000 0.253442 6.8965 212 0.0000 0.258914 7.0454 213 0.0000 0.267372 7.2756 214 0.0000 0.269593 7.3360 215 0.0000 0.270949 7.3729 216 0.0000 0.278699 7.5838 217 0.0000 0.281541 7.6611 218 0.0000 0.285864 7.7788 219 0.0000 0.286264 7.7897 220 0.0000 0.290974 7.9178 221 0.0000 0.296826 8.0771 222 0.0000 0.299330 8.1452 223 0.0000 0.311517 8.4768 224 0.0000 0.316875 8.6226 225 0.0000 0.325296 8.8517 226 0.0000 0.332859 9.0576 227 0.0000 0.345377 9.3982 228 0.0000 0.349063 9.4985 229 0.0000 0.351541 9.5659 230 0.0000 0.361398 9.8341 231 0.0000 0.364207 9.9106 232 0.0000 0.366833 9.9820 233 0.0000 0.367427 9.9982 234 0.0000 0.375801 10.2261 235 0.0000 0.379003 10.3132 236 0.0000 0.383068 10.4238 237 0.0000 0.387733 10.5507 238 0.0000 0.393570 10.7096 239 0.0000 0.396177 10.7805 240 0.0000 0.403549 10.9811 241 0.0000 0.405844 11.0436 242 0.0000 0.407166 11.0796 243 0.0000 0.411883 11.2079 244 0.0000 0.417922 11.3722 245 0.0000 0.418767 11.3952 246 0.0000 0.425880 11.5888 247 0.0000 0.430053 11.7023 248 0.0000 0.435071 11.8389 249 0.0000 0.439572 11.9614 250 0.0000 0.446743 12.1565 251 0.0000 0.448007 12.1909 252 0.0000 0.450360 12.2549 253 0.0000 0.452404 12.3105 254 0.0000 0.455468 12.3939 255 0.0000 0.458215 12.4687 256 0.0000 0.463155 12.6031 257 0.0000 0.468334 12.7440 258 0.0000 0.471354 12.8262 259 0.0000 0.472861 12.8672 260 0.0000 0.476320 12.9613 261 0.0000 0.479070 13.0362 262 0.0000 0.479698 13.0533 263 0.0000 0.490289 13.3414 264 0.0000 0.492937 13.4135 265 0.0000 0.504540 13.7292 266 0.0000 0.511124 13.9084 267 0.0000 0.516034 14.0420 268 0.0000 0.518776 14.1166 269 0.0000 0.524343 14.2681 270 0.0000 0.528064 14.3694 271 0.0000 0.533670 14.5219 272 0.0000 0.535689 14.5768 273 0.0000 0.542394 14.7593 274 0.0000 0.544732 14.8229 275 0.0000 0.553196 15.0532 276 0.0000 0.556889 15.1537 277 0.0000 0.560966 15.2647 278 0.0000 0.563325 15.3288 279 0.0000 0.566317 15.4103 280 0.0000 0.571283 15.5454 281 0.0000 0.575457 15.6590 282 0.0000 0.577751 15.7214 283 0.0000 0.586792 15.9674 284 0.0000 0.588587 16.0163 285 0.0000 0.589878 16.0514 286 0.0000 0.602023 16.3819 287 0.0000 0.612501 16.6670 288 0.0000 0.614417 16.7191 289 0.0000 0.622137 16.9292 290 0.0000 0.625346 17.0165 291 0.0000 0.629955 17.1420 292 0.0000 0.634078 17.2541 293 0.0000 0.635732 17.2991 294 0.0000 0.641435 17.4543 295 0.0000 0.643390 17.5075 296 0.0000 0.645415 17.5626 297 0.0000 0.648139 17.6368 298 0.0000 0.653219 17.7750 299 0.0000 0.656000 17.8507 300 0.0000 0.656531 17.8651 301 0.0000 0.658433 17.9169 302 0.0000 0.664199 18.0738 303 0.0000 0.665890 18.1198 304 0.0000 0.668288 18.1850 305 0.0000 0.669891 18.2287 306 0.0000 0.671629 18.2760 307 0.0000 0.673143 18.3172 308 0.0000 0.676873 18.4186 309 0.0000 0.679343 18.4859 310 0.0000 0.681667 18.5491 311 0.0000 0.683396 18.5961 312 0.0000 0.684288 18.6204 313 0.0000 0.687493 18.7076 314 0.0000 0.688826 18.7439 315 0.0000 0.691205 18.8086 316 0.0000 0.691725 18.8228 317 0.0000 0.693777 18.8786 318 0.0000 0.697685 18.9850 319 0.0000 0.698569 19.0090 320 0.0000 0.701500 19.0888 321 0.0000 0.706368 19.2212 322 0.0000 0.706975 19.2378 323 0.0000 0.708624 19.2826 324 0.0000 0.712656 19.3923 325 0.0000 0.714430 19.4406 326 0.0000 0.716356 19.4930 327 0.0000 0.717971 19.5370 328 0.0000 0.721351 19.6290 329 0.0000 0.723161 19.6782 330 0.0000 0.724164 19.7055 331 0.0000 0.726669 19.7737 332 0.0000 0.731144 19.8954 333 0.0000 0.732998 19.9459 334 0.0000 0.734872 19.9969 335 0.0000 0.738119 20.0853 336 0.0000 0.742056 20.1924 337 0.0000 0.743034 20.2190 338 0.0000 0.745276 20.2800 339 0.0000 0.748407 20.3652 340 0.0000 0.750598 20.4248 341 0.0000 0.757462 20.6116 342 0.0000 0.758316 20.6348 343 0.0000 0.759678 20.6719 344 0.0000 0.767104 20.8740 345 0.0000 0.773536 21.0490 346 0.0000 0.776758 21.1367 347 0.0000 0.782900 21.3038 348 0.0000 0.788035 21.4435 349 0.0000 0.791062 21.5259 350 0.0000 0.795396 21.6438 351 0.0000 0.800808 21.7911 352 0.0000 0.801030 21.7971 353 0.0000 0.808058 21.9884 354 0.0000 0.820201 22.3188 355 0.0000 0.825120 22.4526 356 0.0000 0.831890 22.6369 357 0.0000 0.840013 22.8579 358 0.0000 0.847193 23.0533 359 0.0000 0.849529 23.1169 360 0.0000 0.857092 23.3227 361 0.0000 0.862300 23.4644 362 0.0000 0.866770 23.5860 363 0.0000 0.872326 23.7372 364 0.0000 0.879405 23.9298 365 0.0000 0.880225 23.9521 366 0.0000 0.890628 24.2352 367 0.0000 0.894371 24.3371 368 0.0000 0.909279 24.7427 369 0.0000 0.910467 24.7751 370 0.0000 0.917353 24.9624 371 0.0000 0.921361 25.0715 372 0.0000 0.932463 25.3736 373 0.0000 0.940667 25.5969 374 0.0000 0.946050 25.7433 375 0.0000 0.948438 25.8083 376 0.0000 0.960991 26.1499 377 0.0000 0.964614 26.2485 378 0.0000 0.970639 26.4124 379 0.0000 0.985453 26.8155 380 0.0000 0.987148 26.8617 381 0.0000 0.996188 27.1077 382 0.0000 1.002158 27.2701 383 0.0000 1.006268 27.3820 384 0.0000 1.014905 27.6170 385 0.0000 1.021211 27.7886 386 0.0000 1.033011 28.1097 387 0.0000 1.033536 28.1239 388 0.0000 1.035369 28.1738 389 0.0000 1.038183 28.2504 390 0.0000 1.044462 28.4213 391 0.0000 1.052249 28.6332 392 0.0000 1.061256 28.8782 393 0.0000 1.071239 29.1499 394 0.0000 1.076328 29.2884 395 0.0000 1.080871 29.4120 396 0.0000 1.093468 29.7548 397 0.0000 1.096923 29.8488 398 0.0000 1.101454 29.9721 399 0.0000 1.114983 30.3402 400 0.0000 1.118354 30.4320 401 0.0000 1.130980 30.7755 402 0.0000 1.138806 30.9885 403 0.0000 1.150695 31.3120 404 0.0000 1.156587 31.4723 405 0.0000 1.165245 31.7079 406 0.0000 1.171169 31.8691 407 0.0000 1.179571 32.0978 408 0.0000 1.189842 32.3772 409 0.0000 1.192281 32.4436 410 0.0000 1.212522 32.9944 411 0.0000 1.217941 33.1419 412 0.0000 1.218755 33.1640 413 0.0000 1.236011 33.6336 414 0.0000 1.241553 33.7844 415 0.0000 1.248702 33.9789 416 0.0000 1.257469 34.2175 417 0.0000 1.262257 34.3478 418 0.0000 1.270306 34.5668 419 0.0000 1.279458 34.8158 420 0.0000 1.296315 35.2745 421 0.0000 1.300225 35.3809 422 0.0000 1.308459 35.6050 423 0.0000 1.312193 35.7066 424 0.0000 1.320143 35.9229 425 0.0000 1.335439 36.3391 426 0.0000 1.337977 36.4082 427 0.0000 1.353153 36.8212 428 0.0000 1.356428 36.9103 429 0.0000 1.368676 37.2436 430 0.0000 1.384885 37.6846 431 0.0000 1.388350 37.7789 432 0.0000 1.390585 37.8397 433 0.0000 1.406348 38.2687 434 0.0000 1.412908 38.4472 435 0.0000 1.429815 38.9072 436 0.0000 1.436035 39.0765 437 0.0000 1.441405 39.2226 438 0.0000 1.444844 39.3162 439 0.0000 1.451506 39.4975 440 0.0000 1.458431 39.6859 441 0.0000 1.469370 39.9836 442 0.0000 1.479191 40.2508 443 0.0000 1.485059 40.4105 444 0.0000 1.497297 40.7435 445 0.0000 1.505955 40.9791 446 0.0000 1.511134 41.1200 447 0.0000 1.526597 41.5408 448 0.0000 1.537575 41.8396 449 0.0000 1.544691 42.0332 450 0.0000 1.548365 42.1331 451 0.0000 1.556208 42.3466 452 0.0000 1.568506 42.6812 453 0.0000 1.593832 43.3704 454 0.0000 1.608658 43.7738 455 0.0000 1.620521 44.0966 456 0.0000 1.627256 44.2799 457 0.0000 1.637172 44.5497 458 0.0000 1.646303 44.7982 459 0.0000 1.664119 45.2830 460 0.0000 1.672092 45.4999 461 0.0000 1.681329 45.7513 462 0.0000 1.690585 46.0031 463 0.0000 1.692459 46.0542 464 0.0000 1.699481 46.2452 465 0.0000 1.709659 46.5222 466 0.0000 1.717364 46.7318 467 0.0000 1.723515 46.8992 468 0.0000 1.728179 47.0261 469 0.0000 1.733318 47.1660 470 0.0000 1.736838 47.2618 471 0.0000 1.750048 47.6212 472 0.0000 1.756762 47.8039 473 0.0000 1.767220 48.0885 474 0.0000 1.773920 48.2708 475 0.0000 1.783806 48.5398 476 0.0000 1.798511 48.9400 477 0.0000 1.803693 49.0810 478 0.0000 1.806284 49.1515 479 0.0000 1.808302 49.2064 480 0.0000 1.814206 49.3671 481 0.0000 1.824887 49.6577 482 0.0000 1.839169 50.0463 483 0.0000 1.842809 50.1454 484 0.0000 1.849579 50.3296 485 0.0000 1.854059 50.4515 486 0.0000 1.855167 50.4817 487 0.0000 1.859030 50.5868 488 0.0000 1.861755 50.6609 489 0.0000 1.871352 50.9221 490 0.0000 1.885861 51.3169 491 0.0000 1.892698 51.5029 492 0.0000 1.894014 51.5387 493 0.0000 1.920201 52.2513 494 0.0000 1.923167 52.3320 495 0.0000 1.934880 52.6508 496 0.0000 1.939804 52.7847 497 0.0000 1.948636 53.0251 498 0.0000 1.956052 53.2269 499 0.0000 1.961456 53.3739 500 0.0000 1.989276 54.1310 501 0.0000 1.991745 54.1981 502 0.0000 1.996389 54.3245 503 0.0000 1.998396 54.3791 504 0.0000 2.001634 54.4672 505 0.0000 2.003211 54.5101 506 0.0000 2.028608 55.2012 507 0.0000 2.038007 55.4570 508 0.0000 2.040309 55.5196 509 0.0000 2.043667 55.6110 510 0.0000 2.046762 55.6952 511 0.0000 2.053033 55.8659 512 0.0000 2.053435 55.8768 513 0.0000 2.059086 56.0306 514 0.0000 2.067319 56.2546 515 0.0000 2.081969 56.6533 516 0.0000 2.094421 56.9921 517 0.0000 2.096470 57.0479 518 0.0000 2.098467 57.1022 519 0.0000 2.106611 57.3238 520 0.0000 2.110201 57.4215 521 0.0000 2.113339 57.5069 522 0.0000 2.117917 57.6314 523 0.0000 2.121489 57.7286 524 0.0000 2.124207 57.8026 525 0.0000 2.125607 57.8407 526 0.0000 2.126781 57.8727 527 0.0000 2.132506 58.0284 528 0.0000 2.135309 58.1047 529 0.0000 2.139506 58.2189 530 0.0000 2.143815 58.3362 531 0.0000 2.146435 58.4075 532 0.0000 2.151892 58.5560 533 0.0000 2.157011 58.6953 534 0.0000 2.166397 58.9507 535 0.0000 2.169128 59.0250 536 0.0000 2.174773 59.1786 537 0.0000 2.181610 59.3646 538 0.0000 2.184083 59.4319 539 0.0000 2.187603 59.5277 540 0.0000 2.190430 59.6046 541 0.0000 2.209024 60.1106 542 0.0000 2.211825 60.1868 543 0.0000 2.226328 60.5815 544 0.0000 2.230099 60.6841 545 0.0000 2.234346 60.7997 546 0.0000 2.237163 60.8763 547 0.0000 2.241646 60.9983 548 0.0000 2.254069 61.3363 549 0.0000 2.256173 61.3936 550 0.0000 2.275972 61.9324 551 0.0000 2.281753 62.0897 552 0.0000 2.283818 62.1459 553 0.0000 2.290791 62.3356 554 0.0000 2.300378 62.5965 555 0.0000 2.304029 62.6958 556 0.0000 2.310060 62.8599 557 0.0000 2.318445 63.0881 558 0.0000 2.320934 63.1558 559 0.0000 2.341277 63.7094 560 0.0000 2.352237 64.0076 561 0.0000 2.361367 64.2561 562 0.0000 2.376092 64.6568 563 0.0000 2.389012 65.0083 564 0.0000 2.415428 65.7271 565 0.0000 2.417121 65.7732 566 0.0000 2.421008 65.8790 567 0.0000 2.422549 65.9209 568 0.0000 2.431741 66.1710 569 0.0000 2.439671 66.3868 570 0.0000 2.441204 66.4285 571 0.0000 2.444184 66.5096 572 0.0000 2.449003 66.6408 573 0.0000 2.453618 66.7663 574 0.0000 2.463329 67.0306 575 0.0000 2.492782 67.8320 576 0.0000 2.522072 68.6291 577 0.0000 2.546436 69.2920 578 0.0000 2.586288 70.3765 579 0.0000 2.600804 70.7715 580 0.0000 2.608229 70.9735 581 0.0000 2.614119 71.1338 582 0.0000 2.615984 71.1845 583 0.0000 2.620877 71.3177 584 0.0000 2.627343 71.4936 585 0.0000 2.631668 71.6113 586 0.0000 2.634858 71.6981 587 0.0000 2.644194 71.9522 588 0.0000 2.655785 72.2676 589 0.0000 2.663973 72.4904 590 0.0000 2.675030 72.7913 591 0.0000 2.676286 72.8254 592 0.0000 2.689120 73.1747 593 0.0000 2.694560 73.3227 594 0.0000 2.712265 73.8045 595 0.0000 2.719446 73.9999 596 0.0000 2.722343 74.0787 597 0.0000 2.724285 74.1316 598 0.0000 2.736762 74.4711 599 0.0000 2.765707 75.2587 600 0.0000 2.767919 75.3189 601 0.0000 2.775305 75.5199 602 0.0000 2.796013 76.0834 603 0.0000 2.801279 76.2267 604 0.0000 2.804201 76.3062 605 0.0000 2.820863 76.7596 606 0.0000 2.825662 76.8902 607 0.0000 2.837166 77.2032 608 0.0000 2.838724 77.2456 609 0.0000 2.854240 77.6678 610 0.0000 2.884522 78.4918 611 0.0000 2.932457 79.7962 612 0.0000 2.935621 79.8823 613 0.0000 2.946010 80.1650 614 0.0000 2.982562 81.1596 615 0.0000 3.039158 82.6997 616 0.0000 3.043878 82.8281 617 0.0000 3.053939 83.1019 618 0.0000 3.066748 83.4505 619 0.0000 3.071063 83.5679 620 0.0000 3.090782 84.1045 621 0.0000 3.120856 84.9228 622 0.0000 3.125352 85.0452 623 0.0000 3.130759 85.1923 624 0.0000 3.166815 86.1734 625 0.0000 3.180786 86.5536 626 0.0000 3.191053 86.8330 627 0.0000 3.195888 86.9645 628 0.0000 3.221387 87.6584 629 0.0000 3.242010 88.2196 630 0.0000 3.277626 89.1888 631 0.0000 3.296572 89.7043 632 0.0000 3.312710 90.1434 633 0.0000 3.315730 90.2256 634 0.0000 3.354326 91.2759 635 0.0000 3.370335 91.7115 636 0.0000 3.382805 92.0508 637 0.0000 3.397703 92.4562 638 0.0000 3.405088 92.6571 639 0.0000 3.430315 93.3436 640 0.0000 3.442192 93.6668 641 0.0000 3.478620 94.6581 642 0.0000 3.489456 94.9529 643 0.0000 3.534673 96.1833 644 0.0000 3.569749 97.1378 645 0.0000 3.578430 97.3740 646 0.0000 3.605540 98.1117 647 0.0000 3.612974 98.3140 648 0.0000 3.621945 98.5581 649 0.0000 3.648041 99.2682 650 0.0000 3.685821 100.2963 651 0.0000 3.694515 100.5329 652 0.0000 3.721636 101.2709 653 0.0000 3.782573 102.9291 654 0.0000 3.791647 103.1760 655 0.0000 3.800073 103.4052 656 0.0000 3.828767 104.1861 657 0.0000 3.879489 105.5663 658 0.0000 3.913369 106.4882 659 0.0000 3.940625 107.2299 660 0.0000 3.966744 107.9406 661 0.0000 4.038111 109.8826 662 0.0000 4.052973 110.2870 663 0.0000 4.073769 110.8529 664 0.0000 4.118427 112.0681 665 0.0000 4.121047 112.1394 666 0.0000 4.149211 112.9058 667 0.0000 4.201554 114.3301 668 0.0000 4.211554 114.6022 669 0.0000 4.377016 119.1046 670 0.0000 4.411698 120.0484 671 0.0000 4.585506 124.7780 672 0.0000 5.146549 140.0447 673 0.0000 5.169838 140.6785 674 0.0000 5.253817 142.9636 675 0.0000 5.272399 143.4693 676 0.0000 5.423913 147.5922 677 0.0000 5.465490 148.7236 678 0.0000 6.201369 168.7478 679 0.0000 6.389342 173.8628 680 0.0000 6.459251 175.7652 681 0.0000 6.463432 175.8789 682 0.0000 6.789235 184.7445 683 0.0000 7.003012 190.5617 684 0.0000 9.984163 271.6829 685 0.0000 9.986679 271.7513 686 0.0000 9.990063 271.8434 687 0.0000 9.991692 271.8878 688 0.0000 9.996828 272.0275 689 0.0000 9.998142 272.0633 690 0.0000 10.022077 272.7146 691 0.0000 10.024224 272.7730 692 0.0000 10.066978 273.9364 693 0.0000 10.586682 288.0783 694 0.0000 10.614431 288.8333 695 0.0000 10.622657 289.0572 696 0.0000 10.678176 290.5679 697 0.0000 10.807483 294.0866 698 0.0000 10.821716 294.4739 699 0.0000 10.897436 296.5343 700 0.0000 22.232372 604.9736 701 0.0000 22.284673 606.3968 702 0.0000 22.403990 609.6436 703 0.0000 43.850465 1193.2318 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Co: 0.611526 2.554802 1 O : -0.860961 0.153238 2 H : 0.298207 -0.000161 3 C : -0.200580 0.089871 4 C : -0.326744 0.085359 5 C : -0.360180 0.093233 6 N : -0.072176 -0.001051 7 C : -0.069087 0.003686 8 C : -0.059917 0.004678 9 N : -0.053258 -0.006378 10 B : 0.222419 0.021636 11 N : -0.054204 -0.007751 12 N : -0.070358 -0.000851 13 C : -0.068513 0.002792 14 C : -0.058096 0.006664 15 N : -0.049839 -0.008525 16 N : -0.072536 -0.003471 17 C : -0.069246 0.002655 18 C : -0.057642 0.004285 19 C : -0.147966 -0.000571 20 C : -0.281108 0.000208 21 C : -0.278689 0.000897 22 C : -0.271393 0.003066 23 C : -0.152406 -0.000506 24 C : -0.281674 0.000264 25 C : -0.262529 0.003010 26 C : -0.265434 0.001122 27 C : -0.150641 -0.000202 28 C : -0.279860 0.001052 29 C : -0.278633 0.000607 30 C : -0.283060 0.000133 31 H : 0.134579 0.000006 32 H : 0.134254 -0.000012 33 H : 0.115842 -0.000027 34 H : 0.119030 0.000090 35 H : 0.180560 -0.001915 36 H : 0.125106 -0.000145 37 H : 0.158822 -0.001890 38 H : 0.124845 0.000066 39 H : 0.136124 -0.000020 40 H : 0.135810 0.000026 41 H : 0.134889 0.000004 42 H : 0.122919 -0.000109 43 H : 0.123502 0.000036 44 H : 0.119001 -0.000061 45 H : 0.117715 0.000103 46 H : 0.164514 -0.002604 47 H : 0.117883 0.000113 48 H : 0.118772 -0.000017 49 H : 0.115894 0.000111 50 H : 0.193812 -0.001170 51 H : 0.134050 0.000002 52 H : 0.137233 -0.000010 53 H : 0.132887 0.000015 54 H : 0.138446 0.000013 55 H : 0.114271 0.000018 56 H : 0.157963 -0.002059 57 C : 0.058952 -0.000129 58 C : -0.184933 0.000113 59 C : -0.071766 -0.000036 60 C : -0.111589 0.000067 61 C : -0.073375 -0.000039 62 C : -0.182986 0.000110 63 H : 0.104334 -0.000003 64 H : 0.086081 0.000005 65 H : 0.096279 -0.000002 66 H : 0.084606 0.000005 67 H : 0.103563 0.000000 68 H : 0.113930 0.001582 69 H : 0.117513 0.000742 70 H : 0.112841 0.001707 71 H : 0.118978 0.000593 72 H : 0.114000 0.001546 73 H : 0.116309 0.000791 74 H : 0.193118 -0.001409 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Cos : 6.711220 s : 6.711220 pz : 4.139072 p : 12.370300 px : 4.177356 py : 4.053873 dz2 : 1.139995 d : 7.302583 dxz : 1.433878 dyz : 1.522224 dx2y2 : 1.607961 dxy : 1.598525 f0 : 0.001347 f : 0.004328 f+1 : 0.000597 f-1 : 0.000503 f+2 : 0.000666 f-2 : 0.000659 f+3 : 0.000384 f-3 : 0.000173 g0 : 0.000012 g : 0.000043 g+1 : 0.000007 g-1 : 0.000006 g+2 : 0.000003 g-2 : 0.000004 g+3 : 0.000007 g-3 : 0.000001 g+4 : 0.000002 g-4 : 0.000002 1 O s : 3.846829 s : 3.846829 pz : 1.654191 p : 4.996933 px : 1.761814 py : 1.580929 dz2 : 0.002990 d : 0.016150 dxz : 0.002418 dyz : 0.004009 dx2y2 : 0.002105 dxy : 0.004628 f0 : 0.000222 f : 0.001049 f+1 : 0.000077 f-1 : 0.000082 f+2 : 0.000081 f-2 : 0.000263 f+3 : 0.000269 f-3 : 0.000055 2 H s : 0.651028 s : 0.651028 pz : 0.016918 p : 0.050765 px : 0.017047 py : 0.016800 3 C s : 3.413587 s : 3.413587 pz : 0.950038 p : 2.609157 px : 0.804180 py : 0.854939 dz2 : 0.029345 d : 0.164196 dxz : 0.056766 dyz : 0.028255 dx2y2 : 0.018575 dxy : 0.031255 f0 : 0.001568 f : 0.013639 f+1 : 0.002154 f-1 : 0.003029 f+2 : 0.002058 f-2 : 0.000647 f+3 : 0.000892 f-3 : 0.003292 4 C s : 3.475915 s : 3.475915 pz : 0.951529 p : 2.675308 px : 0.891742 py : 0.832037 dz2 : 0.029850 d : 0.162126 dxz : 0.039129 dyz : 0.043506 dx2y2 : 0.030905 dxy : 0.018736 f0 : 0.001512 f : 0.013395 f+1 : 0.003012 f-1 : 0.002259 f+2 : 0.000649 f-2 : 0.001922 f+3 : 0.001184 f-3 : 0.002855 5 C s : 3.488170 s : 3.488170 pz : 0.941991 p : 2.697906 px : 0.889444 py : 0.866471 dz2 : 0.028883 d : 0.160760 dxz : 0.037602 dyz : 0.044857 dx2y2 : 0.030162 dxy : 0.019256 f0 : 0.000872 f : 0.013345 f+1 : 0.003259 f-1 : 0.003034 f+2 : 0.000595 f-2 : 0.001514 f+3 : 0.001156 f-3 : 0.002915 6 N s : 3.341172 s : 3.341172 pz : 1.054095 p : 3.697863 px : 1.335975 py : 1.307793 dz2 : 0.008218 d : 0.033141 dxz : 0.007033 dyz : 0.008020 dx2y2 : 0.005078 dxy : 0.004792 7 C s : 3.244905 s : 3.244905 pz : 0.841490 p : 2.775786 px : 0.991518 py : 0.942779 dz2 : 0.012523 d : 0.048396 dxz : 0.012608 dyz : 0.011270 dx2y2 : 0.004376 dxy : 0.007617 8 C s : 3.222206 s : 3.222206 pz : 0.868667 p : 2.787287 px : 0.962596 py : 0.956023 dz2 : 0.012643 d : 0.050425 dxz : 0.009557 dyz : 0.010060 dx2y2 : 0.011036 dxy : 0.007129 9 N s : 3.365722 s : 3.365722 pz : 1.175992 p : 3.659331 px : 1.253586 py : 1.229754 dz2 : 0.008089 d : 0.028205 dxz : 0.005905 dyz : 0.007143 dx2y2 : 0.003864 dxy : 0.003204 10 B s : 2.664125 s : 2.664125 pz : 0.789580 p : 1.968037 px : 0.585595 py : 0.592862 dz2 : 0.023784 d : 0.145419 dxz : 0.026425 dyz : 0.024100 dx2y2 : 0.034928 dxy : 0.036182 11 N s : 3.365507 s : 3.365507 pz : 1.163799 p : 3.660324 px : 1.093356 py : 1.403170 dz2 : 0.007904 d : 0.028373 dxz : 0.009330 dyz : 0.004730 dx2y2 : 0.003002 dxy : 0.003407 12 N s : 3.339579 s : 3.339579 pz : 1.044702 p : 3.697700 px : 1.211903 py : 1.441095 dz2 : 0.008370 d : 0.033079 dxz : 0.009783 dyz : 0.005353 dx2y2 : 0.004891 dxy : 0.004682 13 C s : 3.246545 s : 3.246545 pz : 0.831800 p : 2.773638 px : 0.839979 py : 1.101859 dz2 : 0.012923 d : 0.048329 dxz : 0.013335 dyz : 0.010617 dx2y2 : 0.007292 dxy : 0.004162 14 C s : 3.246003 s : 3.246003 pz : 0.838450 p : 2.761793 px : 0.847849 py : 1.075495 dz2 : 0.013103 d : 0.050300 dxz : 0.015338 dyz : 0.004349 dx2y2 : 0.006728 dxy : 0.010781 15 N s : 3.363386 s : 3.363386 pz : 1.178500 p : 3.658283 px : 1.267483 py : 1.212300 dz2 : 0.008425 d : 0.028170 dxz : 0.005701 dyz : 0.006770 dx2y2 : 0.003979 dxy : 0.003295 16 N s : 3.340394 s : 3.340394 pz : 1.050610 p : 3.699048 px : 1.337305 py : 1.311133 dz2 : 0.008131 d : 0.033094 dxz : 0.007178 dyz : 0.008154 dx2y2 : 0.005106 dxy : 0.004525 17 C s : 3.244595 s : 3.244595 pz : 0.840942 p : 2.776218 px : 1.000020 py : 0.935256 dz2 : 0.011609 d : 0.048432 dxz : 0.012587 dyz : 0.012366 dx2y2 : 0.004399 dxy : 0.007471 18 C s : 3.219480 s : 3.219480 pz : 0.864125 p : 2.787732 px : 0.968052 py : 0.955555 dz2 : 0.012934 d : 0.050430 dxz : 0.009060 dyz : 0.010018 dx2y2 : 0.010991 dxy : 0.007427 19 C s : 3.158116 s : 3.158116 pz : 0.877779 p : 2.926786 px : 1.042955 py : 1.006052 dz2 : 0.012773 d : 0.063064 dxz : 0.012469 dyz : 0.015371 dx2y2 : 0.010270 dxy : 0.012181 20 C s : 3.111666 s : 3.111666 pz : 1.068834 p : 3.139876 px : 1.046195 py : 1.024846 dz2 : 0.004324 d : 0.029566 dxz : 0.005200 dyz : 0.007650 dx2y2 : 0.006203 dxy : 0.006189 21 C s : 3.116367 s : 3.116367 pz : 1.015246 p : 3.133119 px : 1.059357 py : 1.058517 dz2 : 0.005231 d : 0.029202 dxz : 0.005621 dyz : 0.006465 dx2y2 : 0.004193 dxy : 0.007692 22 C s : 3.109110 s : 3.109110 pz : 1.031866 p : 3.132915 px : 1.012873 py : 1.088176 dz2 : 0.004797 d : 0.029368 dxz : 0.005675 dyz : 0.006897 dx2y2 : 0.002922 dxy : 0.009077 23 C s : 3.161488 s : 3.161488 pz : 0.883350 p : 2.927820 px : 0.995976 py : 1.048494 dz2 : 0.012217 d : 0.063097 dxz : 0.014690 dyz : 0.013625 dx2y2 : 0.012826 dxy : 0.009739 24 C s : 3.116034 s : 3.116034 pz : 1.068515 p : 3.136071 px : 1.001713 py : 1.065843 dz2 : 0.004052 d : 0.029569 dxz : 0.006176 dyz : 0.007070 dx2y2 : 0.006744 dxy : 0.005527 25 C s : 3.105968 s : 3.105968 pz : 1.033144 p : 3.127199 px : 1.092047 py : 1.002008 dz2 : 0.004786 d : 0.029363 dxz : 0.005212 dyz : 0.007389 dx2y2 : 0.009385 dxy : 0.002591 26 C s : 3.109696 s : 3.109696 pz : 1.013215 p : 3.126567 px : 1.111348 py : 1.002003 dz2 : 0.005176 d : 0.029172 dxz : 0.006013 dyz : 0.006178 dx2y2 : 0.008782 dxy : 0.003023 27 C s : 3.159427 s : 3.159427 pz : 0.867066 p : 2.928126 px : 1.044397 py : 1.016663 dz2 : 0.014419 d : 0.063088 dxz : 0.012716 dyz : 0.013446 dx2y2 : 0.010345 dxy : 0.012162 28 C s : 3.110707 s : 3.110707 pz : 1.022096 p : 3.139833 px : 1.016944 py : 1.100793 dz2 : 0.006130 d : 0.029320 dxz : 0.005393 dyz : 0.005294 dx2y2 : 0.003151 dxy : 0.009353 29 C s : 3.116069 s : 3.116069 pz : 1.021921 p : 3.133315 px : 1.051345 py : 1.060050 dz2 : 0.006016 d : 0.029248 dxz : 0.006025 dyz : 0.004820 dx2y2 : 0.005221 dxy : 0.007166 30 C s : 3.112364 s : 3.112364 pz : 1.072436 p : 3.141106 px : 1.048506 py : 1.020164 dz2 : 0.005284 d : 0.029590 dxz : 0.005277 dyz : 0.006140 dx2y2 : 0.006584 dxy : 0.006305 31 H s : 0.865421 s : 0.865421 32 H s : 0.865746 s : 0.865746 33 H s : 0.884158 s : 0.884158 34 H s : 0.880970 s : 0.880970 35 H s : 0.819440 s : 0.819440 36 H s : 0.874894 s : 0.874894 37 H s : 0.841178 s : 0.841178 38 H s : 0.875155 s : 0.875155 39 H s : 0.863876 s : 0.863876 40 H s : 0.864190 s : 0.864190 41 H s : 0.865111 s : 0.865111 42 H s : 0.877081 s : 0.877081 43 H s : 0.876498 s : 0.876498 44 H s : 0.880999 s : 0.880999 45 H s : 0.882285 s : 0.882285 46 H s : 0.835486 s : 0.835486 47 H s : 0.882117 s : 0.882117 48 H s : 0.881228 s : 0.881228 49 H s : 0.884106 s : 0.884106 50 H s : 0.806188 s : 0.806188 51 H s : 0.865950 s : 0.865950 52 H s : 0.862767 s : 0.862767 53 H s : 0.867113 s : 0.867113 54 H s : 0.861554 s : 0.861554 55 H s : 0.885729 s : 0.885729 56 H s : 0.842037 s : 0.842037 57 C s : 3.092175 s : 3.092175 pz : 0.966944 p : 2.816261 px : 0.958566 py : 0.890751 dz2 : 0.006672 d : 0.032611 dxz : 0.003485 dyz : 0.010898 dx2y2 : 0.005348 dxy : 0.006208 58 C s : 3.256279 s : 3.256279 pz : 0.956166 p : 2.892236 px : 0.988514 py : 0.947556 dz2 : 0.009709 d : 0.036418 dxz : 0.005613 dyz : 0.012200 dx2y2 : 0.005939 dxy : 0.002957 59 C s : 3.204577 s : 3.204577 pz : 0.951593 p : 2.831284 px : 0.997177 py : 0.882514 dz2 : 0.008272 d : 0.035905 dxz : 0.005231 dyz : 0.013321 dx2y2 : 0.005435 dxy : 0.003647 60 C s : 3.218664 s : 3.218664 pz : 0.887308 p : 2.856887 px : 0.990816 py : 0.978763 dz2 : 0.011685 d : 0.036039 dxz : 0.002627 dyz : 0.009670 dx2y2 : 0.005469 dxy : 0.006587 61 C s : 3.203368 s : 3.203368 pz : 0.960121 p : 2.834103 px : 0.996638 py : 0.877344 dz2 : 0.008784 d : 0.035904 dxz : 0.005589 dyz : 0.012562 dx2y2 : 0.005545 dxy : 0.003424 62 C s : 3.253321 s : 3.253321 pz : 0.951498 p : 2.893250 px : 0.989048 py : 0.952704 dz2 : 0.008960 d : 0.036415 dxz : 0.005323 dyz : 0.013268 dx2y2 : 0.005645 dxy : 0.003218 63 H s : 0.895666 s : 0.895666 64 H s : 0.913919 s : 0.913919 65 H s : 0.903721 s : 0.903721 66 H s : 0.915394 s : 0.915394 67 H s : 0.896437 s : 0.896437 68 H s : 0.886070 s : 0.886070 69 H s : 0.882487 s : 0.882487 70 H s : 0.887159 s : 0.887159 71 H s : 0.881022 s : 0.881022 72 H s : 0.886000 s : 0.886000 73 H s : 0.883691 s : 0.883691 74 H s : 0.806882 s : 0.806882 SPIN 0 Cos : 0.052093 s : 0.052093 pz : 0.052534 p : 0.132197 px : 0.042500 py : 0.037162 dz2 : 0.834598 d : 2.370587 dxz : 0.455213 dyz : 0.424702 dx2y2 : 0.321913 dxy : 0.334160 f0 : -0.000106 f : -0.000091 f+1 : 0.000016 f-1 : 0.000007 f+2 : 0.000021 f-2 : 0.000005 f+3 : -0.000038 f-3 : 0.000004 g0 : 0.000004 g : 0.000017 g+1 : 0.000004 g-1 : 0.000003 g+2 : 0.000001 g-2 : 0.000001 g+3 : 0.000002 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000001 1 O s : 0.005609 s : 0.005609 pz : 0.077848 p : 0.146148 px : 0.042232 py : 0.026068 dz2 : 0.000414 d : 0.001399 dxz : 0.000480 dyz : 0.000451 dx2y2 : 0.000062 dxy : -0.000008 f0 : 0.000048 f : 0.000081 f+1 : 0.000018 f-1 : 0.000024 f+2 : -0.000001 f-2 : -0.000002 f+3 : -0.000006 f-3 : -0.000001 2 H s : -0.001447 s : -0.001447 pz : 0.000625 p : 0.001286 px : 0.000428 py : 0.000233 3 C s : 0.042253 s : 0.042253 pz : 0.035070 p : 0.045205 px : 0.005944 py : 0.004191 dz2 : 0.000415 d : 0.002213 dxz : 0.000563 dyz : 0.000091 dx2y2 : 0.001337 dxy : -0.000192 f0 : 0.000065 f : 0.000201 f+1 : 0.000079 f-1 : -0.000002 f+2 : 0.000055 f-2 : -0.000002 f+3 : 0.000035 f-3 : -0.000029 4 C s : 0.041899 s : 0.041899 pz : 0.030567 p : 0.040860 px : 0.011985 py : -0.001693 dz2 : 0.000455 d : 0.002432 dxz : 0.000409 dyz : 0.000403 dx2y2 : 0.000096 dxy : 0.001069 f0 : 0.000057 f : 0.000169 f+1 : 0.000008 f-1 : 0.000051 f+2 : 0.000015 f-2 : 0.000037 f+3 : 0.000027 f-3 : -0.000025 5 C s : 0.044145 s : 0.044145 pz : 0.028227 p : 0.047487 px : 0.016823 py : 0.002437 dz2 : 0.000144 d : 0.001454 dxz : 0.000217 dyz : 0.000401 dx2y2 : -0.000061 dxy : 0.000754 f0 : 0.000052 f : 0.000146 f+1 : 0.000005 f-1 : 0.000050 f+2 : 0.000015 f-2 : 0.000018 f+3 : 0.000033 f-3 : -0.000027 6 N s : -0.000953 s : -0.000953 pz : -0.000509 p : -0.000606 px : 0.000220 py : -0.000317 dz2 : 0.000011 d : 0.000509 dxz : 0.000164 dyz : 0.000281 dx2y2 : 0.000033 dxy : 0.000019 7 C s : 0.001027 s : 0.001027 pz : 0.001916 p : 0.002521 px : 0.000947 py : -0.000342 dz2 : 0.000037 d : 0.000138 dxz : 0.000042 dyz : 0.000026 dx2y2 : 0.000002 dxy : 0.000032 8 C s : 0.001067 s : 0.001067 pz : 0.000560 p : 0.003586 px : 0.001765 py : 0.001261 dz2 : 0.000021 d : 0.000025 dxz : 0.000019 dyz : 0.000004 dx2y2 : -0.000021 dxy : 0.000001 9 N s : -0.002220 s : -0.002220 pz : -0.000932 p : -0.004507 px : -0.002194 py : -0.001381 dz2 : 0.000025 d : 0.000350 dxz : 0.000146 dyz : 0.000151 dx2y2 : 0.000015 dxy : 0.000013 10 B s : 0.003354 s : 0.003354 pz : 0.016259 p : 0.018376 px : 0.000880 py : 0.001238 dz2 : 0.000166 d : -0.000094 dxz : 0.000002 dyz : -0.000009 dx2y2 : -0.000169 dxy : -0.000083 11 N s : -0.002061 s : -0.002061 pz : -0.001021 p : -0.006095 px : -0.001523 py : -0.003551 dz2 : 0.000033 d : 0.000405 dxz : 0.000327 dyz : 0.000016 dx2y2 : 0.000019 dxy : 0.000011 12 N s : -0.001076 s : -0.001076 pz : -0.000594 p : -0.000334 px : 0.002075 py : -0.001814 dz2 : 0.000009 d : 0.000560 dxz : 0.000493 dyz : 0.000005 dx2y2 : 0.000020 dxy : 0.000033 13 C s : 0.000883 s : 0.000883 pz : 0.002738 p : 0.001755 px : 0.000016 py : -0.000999 dz2 : 0.000033 d : 0.000155 dxz : 0.000097 dyz : -0.000012 dx2y2 : 0.000033 dxy : 0.000004 14 C s : 0.001477 s : 0.001477 pz : 0.001066 p : 0.005198 px : 0.002468 py : 0.001664 dz2 : 0.000017 d : -0.000011 dxz : 0.000023 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000049 15 N s : -0.002491 s : -0.002491 pz : -0.001126 p : -0.006409 px : -0.003179 py : -0.002103 dz2 : 0.000021 d : 0.000374 dxz : 0.000148 dyz : 0.000181 dx2y2 : 0.000012 dxy : 0.000011 16 N s : -0.001405 s : -0.001405 pz : -0.000412 p : -0.002581 px : -0.001028 py : -0.001142 dz2 : 0.000028 d : 0.000515 dxz : 0.000150 dyz : 0.000278 dx2y2 : 0.000034 dxy : 0.000024 17 C s : 0.000892 s : 0.000892 pz : 0.001831 p : 0.001655 px : 0.000462 py : -0.000637 dz2 : 0.000041 d : 0.000108 dxz : 0.000018 dyz : 0.000009 dx2y2 : 0.000001 dxy : 0.000039 18 C s : 0.001034 s : 0.001034 pz : 0.000403 p : 0.003252 px : 0.001529 py : 0.001320 dz2 : 0.000018 d : -0.000001 dxz : 0.000017 dyz : 0.000012 dx2y2 : -0.000049 dxy : 0.000002 19 C s : -0.000590 s : -0.000590 pz : 0.000090 p : 0.000019 px : -0.000024 py : -0.000047 dz2 : -0.000001 d : -0.000000 dxz : -0.000007 dyz : 0.000000 dx2y2 : 0.000002 dxy : 0.000006 20 C s : 0.000074 s : 0.000074 pz : 0.000014 p : 0.000132 px : 0.000048 py : 0.000070 dz2 : 0.000000 d : 0.000001 dxz : 0.000000 dyz : -0.000002 dx2y2 : 0.000002 dxy : 0.000001 21 C s : 0.000236 s : 0.000236 pz : 0.000230 p : 0.000643 px : 0.000066 py : 0.000347 dz2 : -0.000001 d : 0.000017 dxz : 0.000003 dyz : 0.000013 dx2y2 : 0.000001 dxy : 0.000002 22 C s : 0.000473 s : 0.000473 pz : 0.000523 p : 0.002568 px : 0.001170 py : 0.000876 dz2 : -0.000000 d : 0.000025 dxz : 0.000009 dyz : 0.000013 dx2y2 : -0.000001 dxy : 0.000004 23 C s : -0.000649 s : -0.000649 pz : 0.000068 p : 0.000146 px : 0.000030 py : 0.000047 dz2 : -0.000001 d : -0.000003 dxz : 0.000007 dyz : -0.000016 dx2y2 : 0.000005 dxy : 0.000001 24 C s : 0.000101 s : 0.000101 pz : 0.000019 p : 0.000162 px : 0.000134 py : 0.000009 dz2 : 0.000001 d : 0.000000 dxz : -0.000002 dyz : -0.000000 dx2y2 : 0.000001 dxy : 0.000001 25 C s : 0.000411 s : 0.000411 pz : 0.000462 p : 0.002581 px : 0.002026 py : 0.000093 dz2 : -0.000000 d : 0.000018 dxz : 0.000016 dyz : -0.000002 dx2y2 : 0.000004 dxy : -0.000000 26 C s : 0.000347 s : 0.000347 pz : 0.000286 p : 0.000753 px : 0.000447 py : 0.000019 dz2 : -0.000000 d : 0.000023 dxz : 0.000020 dyz : 0.000000 dx2y2 : 0.000003 dxy : 0.000000 27 C s : -0.000541 s : -0.000541 pz : 0.000180 p : 0.000364 px : 0.000083 py : 0.000102 dz2 : 0.000001 d : -0.000025 dxz : -0.000012 dyz : -0.000010 dx2y2 : -0.000003 dxy : -0.000001 28 C s : 0.000069 s : 0.000069 pz : 0.000327 p : 0.000961 px : 0.000404 py : 0.000229 dz2 : 0.000000 d : 0.000022 dxz : 0.000008 dyz : 0.000012 dx2y2 : -0.000001 dxy : 0.000003 29 C s : 0.000021 s : 0.000021 pz : 0.000204 p : 0.000571 px : 0.000015 py : 0.000352 dz2 : -0.000001 d : 0.000015 dxz : 0.000002 dyz : 0.000011 dx2y2 : 0.000000 dxy : 0.000002 30 C s : 0.000076 s : 0.000076 pz : 0.000005 p : 0.000058 px : 0.000026 py : 0.000026 dz2 : 0.000000 d : -0.000001 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000000 dxy : 0.000001 31 H s : 0.000006 s : 0.000006 32 H s : -0.000012 s : -0.000012 33 H s : -0.000027 s : -0.000027 34 H s : 0.000090 s : 0.000090 35 H s : -0.001915 s : -0.001915 36 H s : -0.000145 s : -0.000145 37 H s : -0.001890 s : -0.001890 38 H s : 0.000066 s : 0.000066 39 H s : -0.000020 s : -0.000020 40 H s : 0.000026 s : 0.000026 41 H s : 0.000004 s : 0.000004 42 H s : -0.000109 s : -0.000109 43 H s : 0.000036 s : 0.000036 44 H s : -0.000061 s : -0.000061 45 H s : 0.000103 s : 0.000103 46 H s : -0.002604 s : -0.002604 47 H s : 0.000113 s : 0.000113 48 H s : -0.000017 s : -0.000017 49 H s : 0.000111 s : 0.000111 50 H s : -0.001170 s : -0.001170 51 H s : 0.000002 s : 0.000002 52 H s : -0.000010 s : -0.000010 53 H s : 0.000015 s : 0.000015 54 H s : 0.000013 s : 0.000013 55 H s : 0.000018 s : 0.000018 56 H s : -0.002059 s : -0.002059 57 C s : -0.000087 s : -0.000087 pz : -0.000052 p : -0.000053 px : -0.000061 py : 0.000060 dz2 : -0.000001 d : 0.000011 dxz : 0.000003 dyz : 0.000009 dx2y2 : 0.000000 dxy : -0.000000 58 C s : 0.000010 s : 0.000010 pz : -0.000003 p : 0.000103 px : 0.000083 py : 0.000023 dz2 : 0.000001 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 59 C s : -0.000008 s : -0.000008 pz : 0.000006 p : -0.000029 px : -0.000032 py : -0.000003 dz2 : 0.000000 d : 0.000001 dxz : 0.000001 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 60 C s : 0.000009 s : 0.000009 pz : 0.000003 p : 0.000058 px : 0.000053 py : 0.000003 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 61 C s : -0.000010 s : -0.000010 pz : 0.000005 p : -0.000030 px : -0.000032 py : -0.000003 dz2 : 0.000000 d : 0.000001 dxz : 0.000001 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 62 C s : 0.000008 s : 0.000008 pz : 0.000002 p : 0.000103 px : 0.000080 py : 0.000020 dz2 : 0.000001 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 63 H s : -0.000003 s : -0.000003 64 H s : 0.000005 s : 0.000005 65 H s : -0.000002 s : -0.000002 66 H s : 0.000005 s : 0.000005 67 H s : 0.000000 s : 0.000000 68 H s : 0.001582 s : 0.001582 69 H s : 0.000742 s : 0.000742 70 H s : 0.001707 s : 0.001707 71 H s : 0.000593 s : 0.000593 72 H s : 0.001546 s : 0.001546 73 H s : 0.000791 s : 0.000791 74 H s : -0.001409 s : -0.001409 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Co: -0.538602 2.530427 1 O : -0.386331 0.157098 2 H : 0.128648 0.005991 3 C : -0.854217 0.088957 4 C : -0.852664 0.082425 5 C : -0.848969 0.084443 6 N : 0.405564 0.004631 7 C : -0.101853 0.003246 8 C : -0.084953 0.003724 9 N : 0.426698 0.000843 10 B : -0.139203 0.003267 11 N : 0.433536 0.000407 12 N : 0.405910 0.005422 13 C : -0.102401 0.002653 14 C : -0.082477 0.005028 15 N : 0.425443 -0.000625 16 N : 0.404739 0.002937 17 C : -0.101862 0.002463 18 C : -0.085975 0.003369 19 C : -0.006767 0.000886 20 C : -0.330974 0.000139 21 C : -0.319838 0.000274 22 C : -0.313846 0.002418 23 C : -0.007188 0.000899 24 C : -0.330287 0.000179 25 C : -0.312786 0.002463 26 C : -0.319065 0.000333 27 C : -0.007075 0.000876 28 C : -0.319617 0.000635 29 C : -0.318835 0.000356 30 C : -0.331519 0.000063 31 H : 0.137196 0.000008 32 H : 0.129857 -0.000004 33 H : 0.125759 -0.000009 34 H : 0.129655 0.000085 35 H : 0.153988 -0.000283 36 H : 0.129919 -0.000079 37 H : 0.150316 0.000056 38 H : 0.131822 0.000078 39 H : 0.129497 -0.000010 40 H : 0.130012 0.000017 41 H : 0.137497 0.000007 42 H : 0.129214 -0.000070 43 H : 0.131727 0.000037 44 H : 0.126764 -0.000008 45 H : 0.129488 0.000102 46 H : 0.155368 -0.000335 47 H : 0.128522 0.000100 48 H : 0.126515 -0.000012 49 H : 0.128502 0.000084 50 H : 0.154402 -0.000254 51 H : 0.129476 0.000001 52 H : 0.129114 -0.000005 53 H : 0.136479 0.000014 54 H : 0.130005 0.000015 55 H : 0.124739 -0.000003 56 H : 0.146584 -0.000010 57 C : -0.066554 -0.000113 58 C : -0.124063 0.000120 59 C : -0.139398 -0.000017 60 C : -0.139803 0.000051 61 C : -0.139028 -0.000018 62 C : -0.124264 0.000119 63 H : 0.132717 -0.000002 64 H : 0.133253 0.000003 65 H : 0.134978 -0.000000 66 H : 0.132849 0.000004 67 H : 0.132643 -0.000001 68 H : 0.148726 0.001020 69 H : 0.145061 0.000446 70 H : 0.147923 0.001089 71 H : 0.146877 0.000373 72 H : 0.148737 0.000982 73 H : 0.144735 0.000470 74 H : 0.158960 -0.000277 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Cos : 6.341908 s : 6.341908 pz : 4.316608 p : 13.051304 px : 4.373533 py : 4.361162 dz2 : 1.299960 d : 8.135328 dxz : 1.698516 dyz : 1.718454 dx2y2 : 1.721228 dxy : 1.697170 f0 : 0.002997 f : 0.009993 f+1 : 0.001198 f-1 : 0.000962 f+2 : 0.001818 f-2 : 0.001810 f+3 : 0.000847 f-3 : 0.000361 g0 : 0.000023 g : 0.000069 g+1 : 0.000010 g-1 : 0.000009 g+2 : 0.000005 g-2 : 0.000005 g+3 : 0.000010 g-3 : 0.000002 g+4 : 0.000003 g-4 : 0.000003 1 O s : 3.494240 s : 3.494240 pz : 1.601616 p : 4.857753 px : 1.691209 py : 1.564929 dz2 : 0.007166 d : 0.032244 dxz : 0.006218 dyz : 0.009216 dx2y2 : 0.002255 dxy : 0.007390 f0 : 0.000531 f : 0.002094 f+1 : 0.000228 f-1 : 0.000235 f+2 : 0.000124 f-2 : 0.000489 f+3 : 0.000477 f-3 : 0.000010 2 H s : 0.696504 s : 0.696504 pz : 0.047923 p : 0.174848 px : 0.056271 py : 0.070654 3 C s : 3.014944 s : 3.014944 pz : 1.144519 p : 3.126438 px : 1.089585 py : 0.892334 dz2 : 0.156993 d : 0.604257 dxz : 0.147842 dyz : 0.088420 dx2y2 : 0.101710 dxy : 0.109291 f0 : 0.024116 f : 0.108580 f+1 : 0.022986 f-1 : 0.017553 f+2 : 0.012111 f-2 : 0.004074 f+3 : 0.012144 f-3 : 0.015595 4 C s : 3.020515 s : 3.020515 pz : 1.131470 p : 3.130220 px : 0.992409 py : 1.006342 dz2 : 0.155845 d : 0.594486 dxz : 0.109708 dyz : 0.125563 dx2y2 : 0.103789 dxy : 0.099581 f0 : 0.023707 f : 0.107443 f+1 : 0.020055 f-1 : 0.020727 f+2 : 0.003870 f-2 : 0.011569 f+3 : 0.012652 f-3 : 0.014864 5 C s : 3.023026 s : 3.023026 pz : 1.112436 p : 3.127257 px : 0.986837 py : 1.027984 dz2 : 0.158978 d : 0.591787 dxz : 0.111371 dyz : 0.125665 dx2y2 : 0.100119 dxy : 0.095654 f0 : 0.022826 f : 0.106898 f+1 : 0.021030 f-1 : 0.022470 f+2 : 0.003439 f-2 : 0.010352 f+3 : 0.012135 f-3 : 0.014647 6 N s : 2.936689 s : 2.936689 pz : 1.120536 p : 3.581907 px : 1.242585 py : 1.218785 dz2 : 0.018635 d : 0.075840 dxz : 0.017472 dyz : 0.020799 dx2y2 : 0.010197 dxy : 0.008736 7 C s : 2.885686 s : 2.885686 pz : 0.948396 p : 3.100610 px : 1.067977 py : 1.084237 dz2 : 0.033337 d : 0.115557 dxz : 0.030778 dyz : 0.029469 dx2y2 : 0.006865 dxy : 0.015108 8 C s : 2.880038 s : 2.880038 pz : 1.055153 p : 3.086427 px : 1.010016 py : 1.021258 dz2 : 0.028104 d : 0.118489 dxz : 0.022137 dyz : 0.025524 dx2y2 : 0.023922 dxy : 0.018802 9 N s : 2.937628 s : 2.937628 pz : 1.150464 p : 3.571576 px : 1.213527 py : 1.207584 dz2 : 0.016750 d : 0.064098 dxz : 0.015311 dyz : 0.017949 dx2y2 : 0.006881 dxy : 0.007207 10 B s : 2.611212 s : 2.611212 pz : 0.816166 p : 2.181800 px : 0.686121 py : 0.679512 dz2 : 0.071398 d : 0.346192 dxz : 0.053764 dyz : 0.048978 dx2y2 : 0.083213 dxy : 0.088839 11 N s : 2.935368 s : 2.935368 pz : 1.140999 p : 3.566735 px : 1.159436 py : 1.266300 dz2 : 0.016614 d : 0.064361 dxz : 0.026056 dyz : 0.009501 dx2y2 : 0.006524 dxy : 0.005666 12 N s : 2.935767 s : 2.935767 pz : 1.116556 p : 3.582596 px : 1.155876 py : 1.310165 dz2 : 0.019232 d : 0.075727 dxz : 0.029058 dyz : 0.009445 dx2y2 : 0.008774 dxy : 0.009217 13 C s : 2.884906 s : 2.884906 pz : 0.939072 p : 3.102063 px : 1.069245 py : 1.093746 dz2 : 0.034562 d : 0.115432 dxz : 0.037092 dyz : 0.022983 dx2y2 : 0.014523 dxy : 0.006271 14 C s : 2.881032 s : 2.881032 pz : 1.048781 p : 3.083694 px : 0.967913 py : 1.067001 dz2 : 0.028854 d : 0.117750 dxz : 0.041453 dyz : 0.006292 dx2y2 : 0.017852 dxy : 0.023299 15 N s : 2.937457 s : 2.937457 pz : 1.154935 p : 3.572945 px : 1.220355 py : 1.197654 dz2 : 0.017003 d : 0.064155 dxz : 0.014371 dyz : 0.017989 dx2y2 : 0.007181 dxy : 0.007612 16 N s : 2.937245 s : 2.937245 pz : 1.118100 p : 3.582208 px : 1.244746 py : 1.219363 dz2 : 0.018692 d : 0.075808 dxz : 0.017324 dyz : 0.021038 dx2y2 : 0.010225 dxy : 0.008529 17 C s : 2.885491 s : 2.885491 pz : 0.956534 p : 3.100609 px : 1.068589 py : 1.075487 dz2 : 0.031612 d : 0.115761 dxz : 0.030874 dyz : 0.032274 dx2y2 : 0.006562 dxy : 0.014440 18 C s : 2.879738 s : 2.879738 pz : 1.063468 p : 3.087721 px : 1.013623 py : 1.010630 dz2 : 0.029428 d : 0.118516 dxz : 0.020942 dyz : 0.025368 dx2y2 : 0.023488 dxy : 0.019290 19 C s : 2.839785 s : 2.839785 pz : 0.925641 p : 3.021758 px : 1.066040 py : 1.030077 dz2 : 0.029255 d : 0.145224 dxz : 0.029541 dyz : 0.035556 dx2y2 : 0.021272 dxy : 0.029599 20 C s : 2.958970 s : 2.958970 pz : 1.128821 p : 3.302081 px : 1.099121 py : 1.074140 dz2 : 0.010473 d : 0.069923 dxz : 0.011938 dyz : 0.017680 dx2y2 : 0.013978 dxy : 0.015854 21 C s : 2.957909 s : 2.957909 pz : 1.094517 p : 3.292396 px : 1.098702 py : 1.099177 dz2 : 0.011820 d : 0.069534 dxz : 0.013719 dyz : 0.016197 dx2y2 : 0.009343 dxy : 0.018454 22 C s : 2.956461 s : 2.956461 pz : 1.107769 p : 3.287656 px : 1.067114 py : 1.112773 dz2 : 0.010996 d : 0.069729 dxz : 0.014242 dyz : 0.015903 dx2y2 : 0.007661 dxy : 0.020926 23 C s : 2.840047 s : 2.840047 pz : 0.930303 p : 3.022178 px : 1.017938 py : 1.073937 dz2 : 0.027808 d : 0.144963 dxz : 0.032012 dyz : 0.034315 dx2y2 : 0.031860 dxy : 0.018968 24 C s : 2.958855 s : 2.958855 pz : 1.128432 p : 3.301418 px : 1.051080 py : 1.121906 dz2 : 0.009843 d : 0.070013 dxz : 0.014401 dyz : 0.016156 dx2y2 : 0.017481 dxy : 0.012132 25 C s : 2.956990 s : 2.956990 pz : 1.109377 p : 3.286004 px : 1.114182 py : 1.062445 dz2 : 0.011023 d : 0.069793 dxz : 0.012150 dyz : 0.017995 dx2y2 : 0.022131 dxy : 0.006494 26 C s : 2.957629 s : 2.957629 pz : 1.092092 p : 3.292047 px : 1.131025 py : 1.068930 dz2 : 0.011709 d : 0.069388 dxz : 0.013737 dyz : 0.016384 dx2y2 : 0.020674 dxy : 0.006883 27 C s : 2.839910 s : 2.839910 pz : 0.911501 p : 3.021930 px : 1.067030 py : 1.043400 dz2 : 0.033517 d : 0.145235 dxz : 0.030267 dyz : 0.030011 dx2y2 : 0.021919 dxy : 0.029521 28 C s : 2.956806 s : 2.956806 pz : 1.100078 p : 3.293330 px : 1.069625 py : 1.123628 dz2 : 0.014050 d : 0.069482 dxz : 0.013973 dyz : 0.012061 dx2y2 : 0.008255 dxy : 0.021143 29 C s : 2.957492 s : 2.957492 pz : 1.100846 p : 3.291715 px : 1.094063 py : 1.096807 dz2 : 0.013745 d : 0.069627 dxz : 0.014552 dyz : 0.012160 dx2y2 : 0.011609 dxy : 0.017561 30 C s : 2.959518 s : 2.959518 pz : 1.130783 p : 3.302054 px : 1.101406 py : 1.069865 dz2 : 0.012763 d : 0.069948 dxz : 0.012061 dyz : 0.014103 dx2y2 : 0.015008 dxy : 0.016012 31 H s : 0.862804 s : 0.862804 32 H s : 0.870143 s : 0.870143 33 H s : 0.874241 s : 0.874241 34 H s : 0.870345 s : 0.870345 35 H s : 0.846012 s : 0.846012 36 H s : 0.870081 s : 0.870081 37 H s : 0.849684 s : 0.849684 38 H s : 0.868178 s : 0.868178 39 H s : 0.870503 s : 0.870503 40 H s : 0.869988 s : 0.869988 41 H s : 0.862503 s : 0.862503 42 H s : 0.870786 s : 0.870786 43 H s : 0.868273 s : 0.868273 44 H s : 0.873236 s : 0.873236 45 H s : 0.870512 s : 0.870512 46 H s : 0.844632 s : 0.844632 47 H s : 0.871478 s : 0.871478 48 H s : 0.873485 s : 0.873485 49 H s : 0.871498 s : 0.871498 50 H s : 0.845598 s : 0.845598 51 H s : 0.870524 s : 0.870524 52 H s : 0.870886 s : 0.870886 53 H s : 0.863521 s : 0.863521 54 H s : 0.869995 s : 0.869995 55 H s : 0.875261 s : 0.875261 56 H s : 0.853416 s : 0.853416 57 C s : 2.877241 s : 2.877241 pz : 1.108854 p : 3.103041 px : 0.925589 py : 1.068598 dz2 : 0.018375 d : 0.086272 dxz : 0.006537 dyz : 0.031906 dx2y2 : 0.016093 dxy : 0.013360 58 C s : 2.897064 s : 2.897064 pz : 1.074112 p : 3.134711 px : 0.984982 py : 1.075617 dz2 : 0.027975 d : 0.092288 dxz : 0.011997 dyz : 0.033400 dx2y2 : 0.013278 dxy : 0.005638 59 C s : 2.901214 s : 2.901214 pz : 1.083031 p : 3.146763 px : 0.989262 py : 1.074470 dz2 : 0.024659 d : 0.091421 dxz : 0.011202 dyz : 0.035829 dx2y2 : 0.012568 dxy : 0.007163 60 C s : 2.901995 s : 2.901995 pz : 1.069373 p : 3.146634 px : 0.986196 py : 1.091065 dz2 : 0.027306 d : 0.091174 dxz : 0.004303 dyz : 0.028780 dx2y2 : 0.016498 dxy : 0.014288 61 C s : 2.901167 s : 2.901167 pz : 1.084372 p : 3.146478 px : 0.989175 py : 1.072930 dz2 : 0.026066 d : 0.091383 dxz : 0.012004 dyz : 0.034392 dx2y2 : 0.012403 dxy : 0.006518 62 C s : 2.896949 s : 2.896949 pz : 1.073516 p : 3.135055 px : 0.985861 py : 1.075677 dz2 : 0.026016 d : 0.092260 dxz : 0.011369 dyz : 0.035563 dx2y2 : 0.012958 dxy : 0.006354 63 H s : 0.867283 s : 0.867283 64 H s : 0.866747 s : 0.866747 65 H s : 0.865022 s : 0.865022 66 H s : 0.867151 s : 0.867151 67 H s : 0.867357 s : 0.867357 68 H s : 0.851274 s : 0.851274 69 H s : 0.854939 s : 0.854939 70 H s : 0.852077 s : 0.852077 71 H s : 0.853123 s : 0.853123 72 H s : 0.851263 s : 0.851263 73 H s : 0.855265 s : 0.855265 74 H s : 0.841040 s : 0.841040 SPIN 0 Cos : 0.011114 s : 0.011114 pz : 0.040678 p : 0.183632 px : 0.071619 py : 0.071335 dz2 : 0.808084 d : 2.335355 dxz : 0.459628 dyz : 0.427545 dx2y2 : 0.314392 dxy : 0.325706 f0 : -0.000080 f : 0.000313 f+1 : 0.000006 f-1 : 0.000002 f+2 : 0.000229 f-2 : 0.000186 f+3 : -0.000038 f-3 : 0.000007 g0 : 0.000004 g : 0.000013 g+1 : 0.000003 g-1 : 0.000003 g+2 : 0.000000 g-2 : 0.000001 g+3 : 0.000001 g-3 : 0.000000 g+4 : 0.000001 g-4 : 0.000001 1 O s : 0.005849 s : 0.005849 pz : 0.073223 p : 0.144025 px : 0.043396 py : 0.027406 dz2 : 0.002636 d : 0.006825 dxz : 0.002147 dyz : 0.002100 dx2y2 : 0.000005 dxy : -0.000062 f0 : 0.000212 f : 0.000398 f+1 : 0.000090 f-1 : 0.000079 f+2 : 0.000008 f-2 : 0.000014 f+3 : -0.000004 f-3 : 0.000000 2 H s : 0.001115 s : 0.001115 pz : 0.002229 p : 0.004877 px : 0.001658 py : 0.000989 3 C s : 0.020497 s : 0.020497 pz : 0.033831 p : 0.052418 px : 0.012403 py : 0.006184 dz2 : 0.003983 d : 0.013494 dxz : 0.001210 dyz : 0.000489 dx2y2 : 0.008419 dxy : -0.000607 f0 : 0.000396 f : 0.002548 f+1 : 0.001222 f-1 : -0.000032 f+2 : 0.000772 f-2 : 0.000000 f+3 : 0.000149 f-3 : 0.000041 4 C s : 0.018809 s : 0.018809 pz : 0.027814 p : 0.047860 px : 0.015479 py : 0.004567 dz2 : 0.003921 d : 0.013500 dxz : 0.001090 dyz : 0.001010 dx2y2 : 0.000434 dxy : 0.007045 f0 : 0.000433 f : 0.002256 f+1 : 0.000264 f-1 : 0.000663 f+2 : 0.000094 f-2 : 0.000649 f+3 : 0.000131 f-3 : 0.000022 5 C s : 0.020025 s : 0.020025 pz : 0.026078 p : 0.050631 px : 0.016500 py : 0.008053 dz2 : 0.003266 d : 0.011601 dxz : 0.000643 dyz : 0.001166 dx2y2 : 0.000357 dxy : 0.006169 f0 : 0.000590 f : 0.002186 f+1 : 0.000118 f-1 : 0.000502 f+2 : 0.000151 f-2 : 0.000657 f+3 : 0.000146 f-3 : 0.000021 6 N s : 0.001187 s : 0.001187 pz : -0.000153 p : 0.002230 px : 0.001455 py : 0.000928 dz2 : 0.000028 d : 0.001214 dxz : 0.000392 dyz : 0.000630 dx2y2 : 0.000059 dxy : 0.000105 7 C s : 0.001067 s : 0.001067 pz : 0.001306 p : 0.001752 px : 0.000687 py : -0.000240 dz2 : 0.000047 d : 0.000427 dxz : 0.000155 dyz : 0.000104 dx2y2 : 0.000002 dxy : 0.000119 8 C s : 0.000991 s : 0.000991 pz : 0.000371 p : 0.002606 px : 0.001326 py : 0.000908 dz2 : 0.000055 d : 0.000127 dxz : 0.000093 dyz : 0.000029 dx2y2 : -0.000051 dxy : 0.000001 9 N s : 0.000529 s : 0.000529 pz : 0.000941 p : -0.000557 px : -0.001158 py : -0.000340 dz2 : 0.000105 d : 0.000872 dxz : 0.000389 dyz : 0.000322 dx2y2 : 0.000037 dxy : 0.000019 10 B s : 0.000449 s : 0.000449 pz : 0.000822 p : 0.003341 px : 0.001241 py : 0.001277 dz2 : 0.000183 d : -0.000523 dxz : -0.000028 dyz : -0.000057 dx2y2 : -0.000473 dxy : -0.000148 11 N s : 0.001035 s : 0.001035 pz : 0.000998 p : -0.001616 px : 0.000098 py : -0.002712 dz2 : 0.000141 d : 0.000988 dxz : 0.000771 dyz : 0.000018 dx2y2 : 0.000028 dxy : 0.000030 12 N s : 0.001416 s : 0.001416 pz : -0.000089 p : 0.002669 px : 0.003777 py : -0.001019 dz2 : 0.000014 d : 0.001337 dxz : 0.001171 dyz : 0.000007 dx2y2 : 0.000089 dxy : 0.000056 13 C s : 0.001070 s : 0.001070 pz : 0.001903 p : 0.001091 px : 0.000097 py : -0.000909 dz2 : 0.000048 d : 0.000492 dxz : 0.000362 dyz : -0.000033 dx2y2 : 0.000109 dxy : 0.000006 14 C s : 0.001206 s : 0.001206 pz : 0.000655 p : 0.003787 px : 0.001711 py : 0.001421 dz2 : 0.000058 d : 0.000035 dxz : 0.000106 dyz : -0.000008 dx2y2 : -0.000004 dxy : -0.000117 15 N s : 0.000515 s : 0.000515 pz : 0.000901 p : -0.002071 px : -0.002150 py : -0.000822 dz2 : 0.000070 d : 0.000931 dxz : 0.000393 dyz : 0.000421 dx2y2 : 0.000025 dxy : 0.000022 16 N s : 0.001098 s : 0.001098 pz : -0.000146 p : 0.000614 px : 0.000347 py : 0.000414 dz2 : 0.000077 d : 0.001224 dxz : 0.000331 dyz : 0.000608 dx2y2 : 0.000066 dxy : 0.000142 17 C s : 0.001037 s : 0.001037 pz : 0.001315 p : 0.001076 px : 0.000255 py : -0.000495 dz2 : 0.000060 d : 0.000350 dxz : 0.000083 dyz : 0.000071 dx2y2 : -0.000005 dxy : 0.000141 18 C s : 0.001026 s : 0.001026 pz : 0.000296 p : 0.002280 px : 0.001079 py : 0.000905 dz2 : 0.000037 d : 0.000063 dxz : 0.000079 dyz : 0.000058 dx2y2 : -0.000119 dxy : 0.000007 19 C s : 0.000409 s : 0.000409 pz : 0.000254 p : 0.000478 px : 0.000054 py : 0.000170 dz2 : 0.000008 d : -0.000000 dxz : -0.000017 dyz : -0.000005 dx2y2 : -0.000000 dxy : 0.000014 20 C s : 0.000032 s : 0.000032 pz : 0.000031 p : 0.000100 px : 0.000031 py : 0.000038 dz2 : 0.000004 d : 0.000007 dxz : 0.000002 dyz : -0.000004 dx2y2 : 0.000002 dxy : 0.000003 21 C s : -0.000054 s : -0.000054 pz : 0.000088 p : 0.000294 px : 0.000017 py : 0.000190 dz2 : -0.000001 d : 0.000034 dxz : 0.000000 dyz : 0.000036 dx2y2 : 0.000000 dxy : -0.000001 22 C s : 0.000184 s : 0.000184 pz : 0.000275 p : 0.002194 px : 0.001030 py : 0.000889 dz2 : -0.000002 d : 0.000040 dxz : 0.000033 dyz : 0.000016 dx2y2 : -0.000001 dxy : -0.000006 23 C s : 0.000443 s : 0.000443 pz : 0.000232 p : 0.000457 px : 0.000197 py : 0.000028 dz2 : 0.000017 d : -0.000002 dxz : 0.000003 dyz : -0.000035 dx2y2 : 0.000015 dxy : -0.000002 24 C s : 0.000052 s : 0.000052 pz : 0.000038 p : 0.000121 px : 0.000077 py : 0.000005 dz2 : 0.000005 d : 0.000006 dxz : -0.000004 dyz : 0.000000 dx2y2 : 0.000004 dxy : 0.000001 25 C s : 0.000250 s : 0.000250 pz : 0.000236 p : 0.002190 px : 0.001891 py : 0.000063 dz2 : -0.000002 d : 0.000024 dxz : 0.000034 dyz : -0.000000 dx2y2 : -0.000009 dxy : 0.000001 26 C s : -0.000060 s : -0.000060 pz : 0.000119 p : 0.000346 px : 0.000203 py : 0.000024 dz2 : -0.000001 d : 0.000047 dxz : 0.000040 dyz : 0.000008 dx2y2 : -0.000000 dxy : -0.000000 27 C s : 0.000391 s : 0.000391 pz : 0.000348 p : 0.000547 px : 0.000073 py : 0.000126 dz2 : 0.000013 d : -0.000062 dxz : -0.000030 dyz : -0.000031 dx2y2 : -0.000009 dxy : -0.000005 28 C s : -0.000009 s : -0.000009 pz : 0.000128 p : 0.000599 px : 0.000300 py : 0.000171 dz2 : -0.000002 d : 0.000046 dxz : 0.000031 dyz : 0.000019 dx2y2 : -0.000002 dxy : -0.000001 29 C s : 0.000016 s : 0.000016 pz : 0.000068 p : 0.000310 px : 0.000038 py : 0.000205 dz2 : -0.000002 d : 0.000030 dxz : 0.000000 dyz : 0.000034 dx2y2 : -0.000001 dxy : -0.000000 30 C s : 0.000017 s : 0.000017 pz : 0.000025 p : 0.000043 px : 0.000015 py : 0.000003 dz2 : 0.000003 d : 0.000003 dxz : -0.000001 dyz : -0.000001 dx2y2 : 0.000000 dxy : 0.000003 31 H s : 0.000008 s : 0.000008 32 H s : -0.000004 s : -0.000004 33 H s : -0.000009 s : -0.000009 34 H s : 0.000085 s : 0.000085 35 H s : -0.000283 s : -0.000283 36 H s : -0.000079 s : -0.000079 37 H s : 0.000056 s : 0.000056 38 H s : 0.000078 s : 0.000078 39 H s : -0.000010 s : -0.000010 40 H s : 0.000017 s : 0.000017 41 H s : 0.000007 s : 0.000007 42 H s : -0.000070 s : -0.000070 43 H s : 0.000037 s : 0.000037 44 H s : -0.000008 s : -0.000008 45 H s : 0.000102 s : 0.000102 46 H s : -0.000335 s : -0.000335 47 H s : 0.000100 s : 0.000100 48 H s : -0.000012 s : -0.000012 49 H s : 0.000084 s : 0.000084 50 H s : -0.000254 s : -0.000254 51 H s : 0.000001 s : 0.000001 52 H s : -0.000005 s : -0.000005 53 H s : 0.000014 s : 0.000014 54 H s : 0.000015 s : 0.000015 55 H s : -0.000003 s : -0.000003 56 H s : -0.000010 s : -0.000010 57 C s : -0.000045 s : -0.000045 pz : -0.000054 p : -0.000112 px : -0.000058 py : 0.000000 dz2 : 0.000006 d : 0.000044 dxz : 0.000010 dyz : 0.000027 dx2y2 : 0.000002 dxy : 0.000000 58 C s : 0.000010 s : 0.000010 pz : 0.000017 p : 0.000111 px : 0.000075 py : 0.000019 dz2 : 0.000002 d : -0.000001 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000001 59 C s : 0.000002 s : 0.000002 pz : 0.000007 p : -0.000022 px : -0.000028 py : -0.000001 dz2 : 0.000000 d : 0.000003 dxz : 0.000002 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000001 60 C s : 0.000002 s : 0.000002 pz : 0.000003 p : 0.000051 px : 0.000046 py : 0.000002 dz2 : 0.000000 d : -0.000001 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000001 61 C s : 0.000002 s : 0.000002 pz : 0.000007 p : -0.000023 px : -0.000029 py : -0.000001 dz2 : 0.000000 d : 0.000003 dxz : 0.000002 dyz : 0.000001 dx2y2 : 0.000000 dxy : 0.000000 62 C s : 0.000012 s : 0.000012 pz : 0.000016 p : 0.000108 px : 0.000071 py : 0.000021 dz2 : 0.000002 d : -0.000001 dxz : -0.000000 dyz : -0.000001 dx2y2 : -0.000000 dxy : -0.000001 63 H s : -0.000002 s : -0.000002 64 H s : 0.000003 s : 0.000003 65 H s : -0.000000 s : -0.000000 66 H s : 0.000004 s : 0.000004 67 H s : -0.000001 s : -0.000001 68 H s : 0.001020 s : 0.001020 69 H s : 0.000446 s : 0.000446 70 H s : 0.001089 s : 0.001089 71 H s : 0.000373 s : 0.000373 72 H s : 0.000982 s : 0.000982 73 H s : 0.000470 s : 0.000470 74 H s : -0.000277 s : -0.000277 ***************************** * 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 Co 26.3885 27.0000 0.6115 4.7343 2.7501 1.9842 1 O 8.8610 8.0000 -0.8610 1.7611 1.7493 0.0118 2 H 0.7018 1.0000 0.2982 0.9382 0.9382 -0.0000 3 C 6.2006 6.0000 -0.2006 3.6133 3.6034 0.0100 4 C 6.3267 6.0000 -0.3267 3.5974 3.5880 0.0094 5 C 6.3602 6.0000 -0.3602 3.6036 3.5936 0.0100 6 N 7.0722 7.0000 -0.0722 3.3582 3.3582 0.0000 7 C 6.0691 6.0000 -0.0691 3.7377 3.7376 0.0000 8 C 6.0599 6.0000 -0.0599 3.7502 3.7502 0.0000 9 N 7.0533 7.0000 -0.0533 3.4722 3.4722 0.0000 10 B 4.7776 5.0000 0.2224 3.6617 3.6614 0.0003 11 N 7.0542 7.0000 -0.0542 3.4763 3.4762 0.0000 12 N 7.0704 7.0000 -0.0704 3.3535 3.3535 0.0000 13 C 6.0685 6.0000 -0.0685 3.7134 3.7134 0.0000 14 C 6.0581 6.0000 -0.0581 3.7320 3.7319 0.0000 15 N 7.0498 7.0000 -0.0498 3.4720 3.4719 0.0000 16 N 7.0725 7.0000 -0.0725 3.3586 3.3586 0.0000 17 C 6.0692 6.0000 -0.0692 3.7378 3.7377 0.0000 18 C 6.0576 6.0000 -0.0576 3.7489 3.7489 0.0000 19 C 6.1480 6.0000 -0.1480 4.2981 4.2981 0.0000 20 C 6.2811 6.0000 -0.2811 3.9191 3.9191 0.0000 21 C 6.2787 6.0000 -0.2787 3.8362 3.8362 0.0000 22 C 6.2714 6.0000 -0.2714 3.8573 3.8573 0.0000 23 C 6.1524 6.0000 -0.1524 4.2800 4.2800 0.0000 24 C 6.2817 6.0000 -0.2817 3.9214 3.9214 0.0000 25 C 6.2625 6.0000 -0.2625 3.8500 3.8500 0.0000 26 C 6.2654 6.0000 -0.2654 3.8432 3.8432 0.0000 27 C 6.1506 6.0000 -0.1506 4.3024 4.3024 0.0000 28 C 6.2799 6.0000 -0.2799 3.8575 3.8575 0.0000 29 C 6.2786 6.0000 -0.2786 3.8422 3.8422 0.0000 30 C 6.2831 6.0000 -0.2831 3.9187 3.9187 0.0000 31 H 0.8654 1.0000 0.1346 0.9569 0.9569 0.0000 32 H 0.8657 1.0000 0.1343 0.9533 0.9533 0.0000 33 H 0.8842 1.0000 0.1158 0.9589 0.9589 0.0000 34 H 0.8810 1.0000 0.1190 0.9573 0.9573 0.0000 35 H 0.8194 1.0000 0.1806 0.9989 0.9989 0.0000 36 H 0.8749 1.0000 0.1251 0.9560 0.9560 0.0000 37 H 0.8412 1.0000 0.1588 0.9933 0.9933 0.0000 38 H 0.8752 1.0000 0.1248 0.9552 0.9552 0.0000 39 H 0.8639 1.0000 0.1361 0.9523 0.9523 0.0000 40 H 0.8642 1.0000 0.1358 0.9520 0.9520 0.0000 41 H 0.8651 1.0000 0.1349 0.9566 0.9566 0.0000 42 H 0.8771 1.0000 0.1229 0.9583 0.9583 0.0000 43 H 0.8765 1.0000 0.1235 0.9572 0.9572 0.0000 44 H 0.8810 1.0000 0.1190 0.9578 0.9578 0.0000 45 H 0.8823 1.0000 0.1177 0.9579 0.9579 0.0000 46 H 0.8355 1.0000 0.1645 1.0003 1.0003 0.0000 47 H 0.8821 1.0000 0.1179 0.9559 0.9559 0.0000 48 H 0.8812 1.0000 0.1188 0.9557 0.9557 0.0000 49 H 0.8841 1.0000 0.1159 0.9578 0.9578 0.0000 50 H 0.8062 1.0000 0.1938 0.9761 0.9761 0.0000 51 H 0.8659 1.0000 0.1341 0.9532 0.9532 0.0000 52 H 0.8628 1.0000 0.1372 0.9504 0.9504 0.0000 53 H 0.8671 1.0000 0.1329 0.9576 0.9576 0.0000 54 H 0.8616 1.0000 0.1384 0.9502 0.9502 0.0000 55 H 0.8857 1.0000 0.1143 0.9589 0.9589 0.0000 56 H 0.8420 1.0000 0.1580 0.9911 0.9911 0.0000 57 C 5.9410 6.0000 0.0590 3.7167 3.7167 0.0000 58 C 6.1849 6.0000 -0.1849 3.8648 3.8648 0.0000 59 C 6.0718 6.0000 -0.0718 3.7787 3.7787 0.0000 60 C 6.1116 6.0000 -0.1116 3.7956 3.7956 0.0000 61 C 6.0734 6.0000 -0.0734 3.7857 3.7857 0.0000 62 C 6.1830 6.0000 -0.1830 3.8657 3.8657 0.0000 63 H 0.8957 1.0000 0.1043 0.9542 0.9542 0.0000 64 H 0.9139 1.0000 0.0861 0.9505 0.9505 0.0000 65 H 0.9037 1.0000 0.0963 0.9479 0.9479 0.0000 66 H 0.9154 1.0000 0.0846 0.9510 0.9510 0.0000 67 H 0.8964 1.0000 0.1036 0.9544 0.9544 0.0000 68 H 0.8861 1.0000 0.1139 0.9797 0.9797 0.0000 69 H 0.8825 1.0000 0.1175 0.9760 0.9760 0.0000 70 H 0.8872 1.0000 0.1128 0.9794 0.9794 0.0000 71 H 0.8810 1.0000 0.1190 0.9655 0.9655 0.0000 72 H 0.8860 1.0000 0.1140 0.9799 0.9799 0.0000 73 H 0.8837 1.0000 0.1163 0.9767 0.9767 0.0000 74 H 0.8069 1.0000 0.1931 0.9689 0.9689 0.0000 Mayer bond orders larger than 0.1 B( 0-Co, 1-O ) : 0.6413 B( 0-Co, 3-C ) : 0.6384 B( 0-Co, 4-C ) : 0.6140 B( 0-Co, 5-C ) : 0.5832 B( 1-O , 2-H ) : 0.8957 B( 3-C , 11-N ) : 1.4303 B( 3-C , 12-N ) : 1.3246 B( 3-C , 13-C ) : 0.1019 B( 4-C , 6-N ) : 1.3224 B( 4-C , 7-C ) : 0.1012 B( 4-C , 9-N ) : 1.4499 B( 5-C , 15-N ) : 1.4431 B( 5-C , 16-N ) : 1.3185 B( 6-N , 7-C ) : 1.1136 B( 6-N , 19-C ) : 0.8760 B( 7-C , 8-C ) : 1.4954 B( 7-C , 68-H ) : 0.9603 B( 8-C , 9-N ) : 1.1428 B( 8-C , 69-H ) : 0.9536 B( 9-N , 10-B ) : 0.8198 B( 10-B , 11-N ) : 0.8394 B( 10-B , 15-N ) : 0.8279 B( 10-B , 57-C ) : 0.9479 B( 11-N , 14-C ) : 1.1396 B( 12-N , 13-C ) : 1.1068 B( 12-N , 23-C ) : 0.8757 B( 13-C , 14-C ) : 1.4830 B( 13-C , 70-H ) : 0.9625 B( 14-C , 71-H ) : 0.9652 B( 15-N , 18-C ) : 1.1410 B( 16-N , 17-C ) : 1.1142 B( 16-N , 27-C ) : 0.8792 B( 17-C , 18-C ) : 1.4970 B( 17-C , 72-H ) : 0.9596 B( 18-C , 73-H ) : 0.9539 B( 19-C , 20-C ) : 1.1094 B( 19-C , 21-C ) : 1.0910 B( 19-C , 22-C ) : 1.0967 B( 20-C , 31-H ) : 0.9342 B( 20-C , 32-H ) : 0.9317 B( 20-C , 54-H ) : 0.9263 B( 21-C , 33-H ) : 0.9319 B( 21-C , 34-H ) : 0.9343 B( 21-C , 35-H ) : 0.9063 B( 22-C , 36-H ) : 0.9299 B( 22-C , 37-H ) : 0.9140 B( 22-C , 38-H ) : 0.9319 B( 23-C , 24-C ) : 1.1056 B( 23-C , 25-C ) : 1.0868 B( 23-C , 26-C ) : 1.0919 B( 24-C , 39-H ) : 0.9295 B( 24-C , 40-H ) : 0.9309 B( 24-C , 41-H ) : 0.9350 B( 25-C , 42-H ) : 0.9324 B( 25-C , 43-H ) : 0.9336 B( 25-C , 56-H ) : 0.9156 B( 26-C , 44-H ) : 0.9339 B( 26-C , 45-H ) : 0.9333 B( 26-C , 46-H ) : 0.9122 B( 27-C , 28-C ) : 1.1009 B( 27-C , 29-C ) : 1.0907 B( 27-C , 30-C ) : 1.1068 B( 28-C , 47-H ) : 0.9327 B( 28-C , 48-H ) : 0.9326 B( 28-C , 74-H ) : 0.9087 B( 29-C , 49-H ) : 0.9352 B( 29-C , 50-H ) : 0.9091 B( 29-C , 55-H ) : 0.9331 B( 30-C , 51-H ) : 0.9324 B( 30-C , 52-H ) : 0.9260 B( 30-C , 53-H ) : 0.9347 B( 57-C , 58-C ) : 1.3559 B( 57-C , 62-C ) : 1.3562 B( 58-C , 59-C ) : 1.3715 B( 58-C , 63-H ) : 0.9420 B( 59-C , 60-C ) : 1.3647 B( 59-C , 64-H ) : 0.9681 B( 60-C , 61-C ) : 1.3665 B( 60-C , 65-H ) : 0.9660 B( 61-C , 62-C ) : 1.3749 B( 61-C , 66-H ) : 0.9679 B( 62-C , 67-H ) : 0.9429 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 5 min 6 sec Total time .... 306.561 sec Sum of individual times .... 302.432 sec ( 98.7%) Fock matrix formation .... 284.810 sec ( 92.9%) Split-RI-J .... 34.540 sec ( 12.1% of F) Chain of spheres X .... 198.345 sec ( 69.6% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 17.382 sec ( 6.1% of F) Basis function eval. .... 1.863 sec ( 10.7% of XC) Density eval. .... 4.497 sec ( 25.9% of XC) XC-Functional eval. .... 0.266 sec ( 1.5% of XC) XC-Potential eval. .... 3.895 sec ( 22.4% of XC) Diagonalization .... 7.397 sec ( 2.4%) Density matrix formation .... 0.342 sec ( 0.1%) Population analysis .... 0.420 sec ( 0.1%) Initial guess .... 1.283 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 3.861 sec ( 1.3%) Grid generation .... 4.318 sec ( 1.4%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2859.713171205541 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 012_Freq_OH.gbw Electron density file ... 012_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.141033, -0.187891 -2.587851) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 0.59156 -2.67992 -22.19598 Nuclear contribution : -0.59963 3.49027 21.73301 ----------------------------------------- Total Dipole Moment : -0.00807 0.81035 -0.46298 ----------------------------------------- Magnitude (a.u.) : 0.93332 Magnitude (Debye) : 2.37230 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.003822 0.003228 0.003052 Rotational constants in MHz : 114.582824 96.764524 91.511471 Dipole components along the rotational axes: x,y,z [a.u.] : -0.412989 -0.217859 -0.808120 x,y,z [Debye]: -1.049735 -0.553754 -2.054078 ************************************************************ * 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 ... 75 Basis set dimensions ... 704 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.3 sec) done ( 1.4 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 595.0 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.8 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 4): done ( 0.4 sec) IBatch 2 (of 4): done ( 24.1 sec) IBatch 3 (of 4): done ( 23.8 sec) IBatch 4 (of 4): done ( 24.2 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 12.6 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 3.6 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 3.7 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 225.7 sec) Exchange-correlation integral derivatives ... done ( 271.4 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 6.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 5): IBatch 2 (of 5): IBatch 3 (of 5): IBatch 4 (of 5): IBatch 5 (of 5): done ( 613.5 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 56.1 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.4 sec) Transforming and finalizing RHSs ... done ( 35.2 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 5) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.044463543630 CP-SCF ITERATION 2: 0.007179547977 CP-SCF ITERATION 3: 0.004817572178 CP-SCF ITERATION 4: 0.001992070209 CP-SCF ITERATION 5: 0.000521698066 CP-SCF ITERATION 6: 0.000204207545 CP-SCF ITERATION 7: 0.000062170496 CP-SCF ITERATION 8: 0.000023161164 CP-SCF ITERATION 9: 0.000007604387 CP-SCF ITERATION 10: 0.000002834146 CP-SCF ITERATION 11: 0.000001001677 CP-SCF ITERATION 12: 0.000000499714 CP-SCF ITERATION 13: 0.000000186446 CP-SCF ITERATION 14: 0.000000049605 CP-SCF ITERATION 15: 0.000000010962 CP-SCF ITERATION 16: 0.000000009726 IBatch 2 (of 5) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.004466055812 CP-SCF ITERATION 2: 0.000842093668 CP-SCF ITERATION 3: 0.000112725285 CP-SCF ITERATION 4: 0.000015641969 CP-SCF ITERATION 5: 0.000010851891 CP-SCF ITERATION 6: 0.000006300207 CP-SCF ITERATION 7: 0.000002805256 CP-SCF ITERATION 8: 0.000000668365 CP-SCF ITERATION 9: 0.000000347388 CP-SCF ITERATION 10: 0.000000149194 CP-SCF ITERATION 11: 0.000000034456 CP-SCF ITERATION 12: 0.000000009832 IBatch 3 (of 5) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.001896566353 CP-SCF ITERATION 2: 0.000328316707 CP-SCF ITERATION 3: 0.000053822504 CP-SCF ITERATION 4: 0.000001568880 CP-SCF ITERATION 5: 0.000001507649 CP-SCF ITERATION 6: 0.000000668365 CP-SCF ITERATION 7: 0.000000223640 CP-SCF ITERATION 8: 0.000000070074 CP-SCF ITERATION 9: 0.000000034979 CP-SCF ITERATION 10: 0.000000017073 CP-SCF ITERATION 11: 0.000000009837 IBatch 4 (of 5) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.002794543637 CP-SCF ITERATION 2: 0.000456224601 CP-SCF ITERATION 3: 0.000150392262 CP-SCF ITERATION 4: 0.000030875519 CP-SCF ITERATION 5: 0.000006546377 CP-SCF ITERATION 6: 0.000001982485 CP-SCF ITERATION 7: 0.000000683365 CP-SCF ITERATION 8: 0.000000156186 CP-SCF ITERATION 9: 0.000000046453 CP-SCF ITERATION 10: 0.000000019344 CP-SCF ITERATION 11: 0.000000010696 CP-SCF ITERATION 12: 0.000000009945 IBatch 5 (of 5) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.000508455072 CP-SCF ITERATION 2: 0.000053288652 CP-SCF ITERATION 3: 0.000005590305 CP-SCF ITERATION 4: 0.000001750605 CP-SCF ITERATION 5: 0.000001570960 CP-SCF ITERATION 6: 0.000000590434 CP-SCF ITERATION 7: 0.000000201166 CP-SCF ITERATION 8: 0.000000071812 CP-SCF ITERATION 9: 0.000000034146 CP-SCF ITERATION 10: 0.000000015389 CP-SCF ITERATION 11: 0.000000001943 ... done ( 7551.3 sec) Forming perturbed density Hessian contributions ... done ( 10.2 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 8.3 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.7 sec) 2nd integral derivative contribs (RI) ... done ( 715.4 sec) Exchange-correlation Hessian ... done ( 94.8 sec) Dipol derivatives ... done ( 31.3 sec) Total SCF Hessian time: 0 days 2 hours 55 min 11 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2932.1 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: 26.37 cm**-1 7: 28.09 cm**-1 8: 33.92 cm**-1 9: 37.77 cm**-1 10: 40.54 cm**-1 11: 43.66 cm**-1 12: 44.37 cm**-1 13: 55.60 cm**-1 14: 77.24 cm**-1 15: 81.87 cm**-1 16: 93.69 cm**-1 17: 113.76 cm**-1 18: 116.57 cm**-1 19: 126.81 cm**-1 20: 133.26 cm**-1 21: 141.32 cm**-1 22: 149.49 cm**-1 23: 175.28 cm**-1 24: 177.04 cm**-1 25: 187.59 cm**-1 26: 199.97 cm**-1 27: 205.26 cm**-1 28: 207.80 cm**-1 29: 227.60 cm**-1 30: 236.54 cm**-1 31: 239.57 cm**-1 32: 245.13 cm**-1 33: 252.01 cm**-1 34: 257.25 cm**-1 35: 260.09 cm**-1 36: 271.35 cm**-1 37: 275.27 cm**-1 38: 284.14 cm**-1 39: 291.95 cm**-1 40: 299.05 cm**-1 41: 308.08 cm**-1 42: 340.31 cm**-1 43: 341.28 cm**-1 44: 342.99 cm**-1 45: 344.15 cm**-1 46: 345.28 cm**-1 47: 351.70 cm**-1 48: 352.55 cm**-1 49: 356.16 cm**-1 50: 361.03 cm**-1 51: 376.83 cm**-1 52: 378.71 cm**-1 53: 381.25 cm**-1 54: 397.36 cm**-1 55: 404.56 cm**-1 56: 410.48 cm**-1 57: 422.70 cm**-1 58: 461.45 cm**-1 59: 466.11 cm**-1 60: 466.94 cm**-1 61: 498.83 cm**-1 62: 510.33 cm**-1 63: 520.26 cm**-1 64: 526.28 cm**-1 65: 530.12 cm**-1 66: 603.14 cm**-1 67: 608.28 cm**-1 68: 610.56 cm**-1 69: 627.90 cm**-1 70: 652.30 cm**-1 71: 654.16 cm**-1 72: 656.44 cm**-1 73: 665.93 cm**-1 74: 692.26 cm**-1 75: 695.95 cm**-1 76: 700.33 cm**-1 77: 702.85 cm**-1 78: 720.37 cm**-1 79: 728.15 cm**-1 80: 732.62 cm**-1 81: 737.18 cm**-1 82: 759.82 cm**-1 83: 812.65 cm**-1 84: 825.50 cm**-1 85: 838.96 cm**-1 86: 842.84 cm**-1 87: 843.17 cm**-1 88: 844.25 cm**-1 89: 846.05 cm**-1 90: 847.72 cm**-1 91: 877.06 cm**-1 92: 898.71 cm**-1 93: 937.60 cm**-1 94: 939.03 cm**-1 95: 940.25 cm**-1 96: 940.86 cm**-1 97: 942.35 cm**-1 98: 943.83 cm**-1 99: 950.28 cm**-1 100: 958.13 cm**-1 101: 960.65 cm**-1 102: 963.24 cm**-1 103: 1004.31 cm**-1 104: 1005.95 cm**-1 105: 1006.90 cm**-1 106: 1008.29 cm**-1 107: 1017.02 cm**-1 108: 1021.54 cm**-1 109: 1033.08 cm**-1 110: 1035.55 cm**-1 111: 1037.73 cm**-1 112: 1041.85 cm**-1 113: 1044.32 cm**-1 114: 1046.21 cm**-1 115: 1047.47 cm**-1 116: 1048.01 cm**-1 117: 1049.00 cm**-1 118: 1063.88 cm**-1 119: 1095.94 cm**-1 120: 1113.14 cm**-1 121: 1116.46 cm**-1 122: 1120.94 cm**-1 123: 1147.03 cm**-1 124: 1162.44 cm**-1 125: 1163.18 cm**-1 126: 1166.57 cm**-1 127: 1189.86 cm**-1 128: 1208.96 cm**-1 129: 1214.09 cm**-1 130: 1215.11 cm**-1 131: 1225.24 cm**-1 132: 1253.68 cm**-1 133: 1254.53 cm**-1 134: 1255.40 cm**-1 135: 1256.52 cm**-1 136: 1257.43 cm**-1 137: 1258.04 cm**-1 138: 1306.53 cm**-1 139: 1313.18 cm**-1 140: 1319.13 cm**-1 141: 1323.99 cm**-1 142: 1330.54 cm**-1 143: 1334.31 cm**-1 144: 1343.66 cm**-1 145: 1366.99 cm**-1 146: 1368.29 cm**-1 147: 1370.60 cm**-1 148: 1372.06 cm**-1 149: 1373.41 cm**-1 150: 1375.50 cm**-1 151: 1386.69 cm**-1 152: 1390.52 cm**-1 153: 1391.35 cm**-1 154: 1394.91 cm**-1 155: 1395.81 cm**-1 156: 1397.33 cm**-1 157: 1403.06 cm**-1 158: 1429.25 cm**-1 159: 1429.86 cm**-1 160: 1430.30 cm**-1 161: 1431.20 cm**-1 162: 1431.91 cm**-1 163: 1440.80 cm**-1 164: 1442.10 cm**-1 165: 1444.66 cm**-1 166: 1445.19 cm**-1 167: 1446.96 cm**-1 168: 1448.38 cm**-1 169: 1449.39 cm**-1 170: 1454.75 cm**-1 171: 1456.58 cm**-1 172: 1459.15 cm**-1 173: 1460.00 cm**-1 174: 1461.07 cm**-1 175: 1461.52 cm**-1 176: 1463.10 cm**-1 177: 1476.58 cm**-1 178: 1477.90 cm**-1 179: 1479.84 cm**-1 180: 1522.82 cm**-1 181: 1607.56 cm**-1 182: 1610.91 cm**-1 183: 1613.78 cm**-1 184: 1637.70 cm**-1 185: 1667.91 cm**-1 186: 3022.62 cm**-1 187: 3024.81 cm**-1 188: 3026.95 cm**-1 189: 3027.88 cm**-1 190: 3028.32 cm**-1 191: 3029.79 cm**-1 192: 3033.32 cm**-1 193: 3033.66 cm**-1 194: 3036.19 cm**-1 195: 3119.43 cm**-1 196: 3120.62 cm**-1 197: 3121.38 cm**-1 198: 3122.94 cm**-1 199: 3123.97 cm**-1 200: 3125.43 cm**-1 201: 3125.88 cm**-1 202: 3126.43 cm**-1 203: 3127.47 cm**-1 204: 3131.07 cm**-1 205: 3133.33 cm**-1 206: 3134.20 cm**-1 207: 3134.52 cm**-1 208: 3135.22 cm**-1 209: 3140.76 cm**-1 210: 3145.38 cm**-1 211: 3147.79 cm**-1 212: 3148.33 cm**-1 213: 3166.93 cm**-1 214: 3174.79 cm**-1 215: 3185.09 cm**-1 216: 3190.32 cm**-1 217: 3196.54 cm**-1 218: 3277.19 cm**-1 219: 3279.82 cm**-1 220: 3279.93 cm**-1 221: 3299.53 cm**-1 222: 3301.41 cm**-1 223: 3304.44 cm**-1 224: 3839.97 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 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124: 1162.44 104.757399 ( -8.531273 4.510167 -3.410744) 125: 1163.18 103.783587 ( -4.706362 -8.669232 -2.545223) 126: 1166.57 74.405175 ( -6.436237 -0.977617 5.659001) 127: 1189.86 3.848374 ( 1.088198 0.120368 -1.627793) 128: 1208.96 80.561494 ( 1.526515 0.850023 8.803903) 129: 1214.09 92.051924 ( 5.655682 -7.750132 0.025316) 130: 1215.11 121.445346 ( -9.350311 -5.832252 0.043275) 131: 1225.24 379.509949 ( 3.540652 -0.628159 -19.146257) 132: 1253.68 0.932734 ( -0.381384 0.884695 0.067788) 133: 1254.53 6.973100 ( -2.398747 0.744802 -0.815096) 134: 1255.40 10.603721 ( 0.368682 -3.171807 0.638306) 135: 1256.52 15.067287 ( -2.422264 -2.626647 1.516788) 136: 1257.43 18.040389 ( 0.368230 4.018576 1.325081) 137: 1258.04 16.134642 ( 3.267071 -2.191770 0.810574) 138: 1306.53 5.348351 ( -0.040212 2.266350 0.458685) 139: 1313.18 10.023702 ( -2.205357 -0.226861 -2.260230) 140: 1319.13 7.963126 ( 0.106333 2.813914 0.183598) 141: 1323.99 34.800892 ( -0.335236 0.234530 5.885024) 142: 1330.54 18.453518 ( 1.282433 0.607339 4.054630) 143: 1334.31 3.281118 ( 0.545956 -1.727077 -0.015962) 144: 1343.66 70.968059 ( 0.392553 -0.300437 -8.409738) 145: 1366.99 9.099294 ( -0.712859 2.929355 0.100022) 146: 1368.29 33.214134 ( 1.787189 5.473334 0.250411) 147: 1370.60 0.758168 ( 0.256971 -0.723168 0.411293) 148: 1372.06 15.155393 ( 3.882983 0.126109 0.248868) 149: 1373.41 30.607157 ( 4.453622 -3.279399 0.133982) 150: 1375.50 4.961449 ( 1.171364 1.563197 -1.070407) 151: 1386.69 23.926746 ( -0.835702 -4.819361 -0.045868) 152: 1390.52 88.576060 ( 9.127015 2.119308 0.884410) 153: 1391.35 58.859573 ( -0.987600 7.607081 -0.128626) 154: 1394.91 68.342824 ( 4.660090 1.436946 6.675445) 155: 1395.81 47.617862 ( 5.232258 -4.191145 -1.635739) 156: 1397.33 39.942911 ( 3.113793 3.152050 -4.506860) 157: 1403.06 125.158471 ( 1.996601 0.156057 -11.006712) 158: 1429.25 4.828664 ( -2.165603 -0.188821 -0.321209) 159: 1429.86 46.333699 ( -6.791609 -0.118875 -0.440017) 160: 1430.30 12.924593 ( -3.043003 -1.914210 -0.022870) 161: 1431.20 41.355138 ( 1.432258 -6.232066 0.682000) 162: 1431.91 13.344291 ( -1.627440 -3.270163 -0.042019) 163: 1440.80 1.235120 ( 0.880092 -0.515897 0.440918) 164: 1442.10 15.388933 ( 0.433205 -0.058044 -3.898448) 165: 1444.66 10.373091 ( -0.086656 -0.640000 3.155310) 166: 1445.19 39.703837 ( -0.758560 1.515799 6.068837) 167: 1446.96 4.221184 ( 0.014312 0.679116 1.939016) 168: 1448.38 5.233140 ( 1.653119 1.359807 -0.807007) 169: 1449.39 6.761172 ( 0.538419 0.211623 2.535053) 170: 1454.75 3.028637 ( 1.317138 -0.760977 0.845400) 171: 1456.58 3.461921 ( 0.296817 -0.015876 -1.836728) 172: 1459.15 12.578426 ( -0.186254 -1.755777 3.075871) 173: 1460.00 14.164504 ( 0.509589 -2.175829 -3.028299) 174: 1461.07 17.097706 ( -0.359264 4.069299 -0.639879) 175: 1461.52 8.848650 ( -1.550867 -2.509584 -0.381377) 176: 1463.10 11.796292 ( -3.279155 0.860850 0.549884) 177: 1476.58 0.844214 ( -0.061213 0.758023 0.515624) 178: 1477.90 3.371548 ( -0.788519 -0.872587 -1.410098) 179: 1479.84 15.059798 ( 0.042154 -0.363734 -3.863382) 180: 1522.82 2.036903 ( -0.210450 -0.003154 1.411596) 181: 1607.56 0.305861 ( -0.368573 0.265353 -0.315598) 182: 1610.91 0.610594 ( -0.461454 -0.095990 0.623250) 183: 1613.78 1.548618 ( 0.258274 0.157548 1.207100) 184: 1637.70 0.158769 ( -0.029508 -0.397364 0.000510) 185: 1667.91 1.024081 ( 0.065185 -0.042477 -1.008973) 186: 3022.62 27.170232 ( -2.100823 4.202745 -2.256924) 187: 3024.81 14.217218 ( 2.139222 2.533392 -1.795237) 188: 3026.95 38.752324 ( 5.537810 -2.702225 0.884851) 189: 3027.88 19.838973 ( 2.275673 -1.096060 -3.668643) 190: 3028.32 21.654546 ( -3.554081 2.461764 1.721269) 191: 3029.79 18.323683 ( 3.632182 -1.463017 1.729310) 192: 3033.32 39.899581 ( -3.629788 -4.926298 1.567101) 193: 3033.66 7.927352 ( -2.339671 -0.905713 -1.277880) 194: 3036.19 24.306464 ( 0.735334 4.163808 2.535439) 195: 3119.43 11.388840 ( -2.309632 1.027237 2.235895) 196: 3120.62 15.270468 ( -0.644672 -2.659565 -2.789549) 197: 3121.38 24.188757 ( 0.046098 -1.442986 4.701534) 198: 3122.94 16.033021 ( 1.408485 1.879615 3.242875) 199: 3123.97 7.662342 ( 0.190807 -2.641314 -0.805849) 200: 3125.43 7.401814 ( 0.848439 1.551075 2.067881) 201: 3125.88 24.939782 ( -4.260159 2.598455 -0.197137) 202: 3126.43 26.462873 ( 0.598227 -4.031271 3.139085) 203: 3127.47 30.593358 ( -4.260654 -2.019539 2.891652) 204: 3131.07 0.813070 ( 0.042791 0.015562 0.900554) 205: 3133.33 30.804026 ( -0.598310 -1.155559 -5.395436) 206: 3134.20 5.067595 ( 0.370254 0.922475 2.019789) 207: 3134.52 48.581329 ( -0.343008 -0.214648 6.958276) 208: 3135.22 14.379365 ( 0.020936 -1.666753 -3.406004) 209: 3140.76 24.141688 ( 4.745973 -0.239572 1.249013) 210: 3145.38 0.409059 ( -0.563719 0.300334 0.032846) 211: 3147.79 10.844909 ( -0.009005 -3.241838 0.579062) 212: 3148.33 3.369723 ( 0.845555 -1.082830 -1.217472) 213: 3166.93 2.503206 ( -0.185782 0.395911 1.520508) 214: 3174.79 2.147905 ( 0.049985 -1.461520 0.096781) 215: 3185.09 21.235705 ( -0.435214 0.095634 4.586627) 216: 3190.32 44.301936 ( -0.163195 6.653919 -0.025714) 217: 3196.54 9.886853 ( 0.631183 0.364813 -3.058655) 218: 3277.19 12.396849 ( -3.035740 -0.370780 -1.744607) 219: 3279.82 8.668809 ( 0.110181 2.912605 -0.416415) 220: 3279.93 8.277259 ( -1.801674 0.494184 2.187924) 221: 3299.53 0.516393 ( 0.710184 0.100319 -0.044360) 222: 3301.41 1.250943 ( 0.634785 -0.905758 -0.166113) 223: 3304.44 1.618885 ( -0.679429 -0.973916 0.456891) 224: 3839.97 31.628197 ( 1.656140 2.239199 4.885835) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 219 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 533.39 AMU Throughout the following assumptions are being made: (1) The electronic state is orbitally nondegenerate but the spin degeneracy is treated (2) There are no thermally accessible electronically excited states (3) Hindered rotations indicated by low frequency modes are not treated as such but are treated as vibrations and this may cause some error (4) All equations used are the standard statistical mechanics equations for an ideal gas (5) All vibrations are strictly harmonic freq. 26.37 E(vib) ... 0.56 freq. 28.09 E(vib) ... 0.55 freq. 33.92 E(vib) ... 0.55 freq. 37.77 E(vib) ... 0.54 freq. 40.54 E(vib) ... 0.54 freq. 43.66 E(vib) ... 0.53 freq. 44.37 E(vib) ... 0.53 freq. 55.60 E(vib) ... 0.52 freq. 77.24 E(vib) ... 0.49 freq. 81.87 E(vib) ... 0.48 freq. 93.69 E(vib) ... 0.47 freq. 113.76 E(vib) ... 0.44 freq. 116.57 E(vib) ... 0.44 freq. 126.81 E(vib) ... 0.43 freq. 133.26 E(vib) ... 0.42 freq. 141.32 E(vib) ... 0.41 freq. 149.49 E(vib) ... 0.40 freq. 175.28 E(vib) ... 0.38 freq. 177.04 E(vib) ... 0.38 freq. 187.59 E(vib) ... 0.36 freq. 199.97 E(vib) ... 0.35 freq. 205.26 E(vib) ... 0.35 freq. 207.80 E(vib) ... 0.34 freq. 227.60 E(vib) ... 0.33 freq. 236.54 E(vib) ... 0.32 freq. 239.57 E(vib) ... 0.31 freq. 245.13 E(vib) ... 0.31 freq. 252.01 E(vib) ... 0.30 freq. 257.25 E(vib) ... 0.30 freq. 260.09 E(vib) ... 0.30 freq. 271.35 E(vib) ... 0.29 freq. 275.27 E(vib) ... 0.28 freq. 284.14 E(vib) ... 0.28 freq. 291.95 E(vib) ... 0.27 freq. 299.05 E(vib) ... 0.26 freq. 308.08 E(vib) ... 0.26 freq. 340.31 E(vib) ... 0.23 freq. 341.28 E(vib) ... 0.23 freq. 342.99 E(vib) ... 0.23 freq. 344.15 E(vib) ... 0.23 freq. 345.28 E(vib) ... 0.23 freq. 351.70 E(vib) ... 0.23 freq. 352.55 E(vib) ... 0.22 freq. 356.16 E(vib) ... 0.22 freq. 361.03 E(vib) ... 0.22 freq. 376.83 E(vib) ... 0.21 freq. 378.71 E(vib) ... 0.21 freq. 381.25 E(vib) ... 0.21 freq. 397.36 E(vib) ... 0.20 freq. 404.56 E(vib) ... 0.19 freq. 410.48 E(vib) ... 0.19 freq. 422.70 E(vib) ... 0.18 freq. 461.45 E(vib) ... 0.16 freq. 466.11 E(vib) ... 0.16 freq. 466.94 E(vib) ... 0.16 freq. 498.83 E(vib) ... 0.14 freq. 510.33 E(vib) ... 0.14 freq. 520.26 E(vib) ... 0.13 freq. 526.28 E(vib) ... 0.13 freq. 530.12 E(vib) ... 0.13 freq. 603.14 E(vib) ... 0.10 freq. 608.28 E(vib) ... 0.10 freq. 610.56 E(vib) ... 0.10 freq. 627.90 E(vib) ... 0.09 freq. 652.30 E(vib) ... 0.08 freq. 654.16 E(vib) ... 0.08 freq. 656.44 E(vib) ... 0.08 freq. 665.93 E(vib) ... 0.08 freq. 692.26 E(vib) ... 0.07 freq. 695.95 E(vib) ... 0.07 freq. 700.33 E(vib) ... 0.07 freq. 702.85 E(vib) ... 0.07 freq. 720.37 E(vib) ... 0.07 freq. 728.15 E(vib) ... 0.06 freq. 732.62 E(vib) ... 0.06 freq. 737.18 E(vib) ... 0.06 freq. 759.82 E(vib) ... 0.06 freq. 812.65 E(vib) ... 0.05 freq. 825.50 E(vib) ... 0.04 freq. 838.96 E(vib) ... 0.04 freq. 842.84 E(vib) ... 0.04 freq. 843.17 E(vib) ... 0.04 freq. 844.25 E(vib) ... 0.04 freq. 846.05 E(vib) ... 0.04 freq. 847.72 E(vib) ... 0.04 freq. 877.06 E(vib) ... 0.04 freq. 898.71 E(vib) ... 0.03 freq. 937.60 E(vib) ... 0.03 freq. 939.03 E(vib) ... 0.03 freq. 940.25 E(vib) ... 0.03 freq. 940.86 E(vib) ... 0.03 freq. 942.35 E(vib) ... 0.03 freq. 943.83 E(vib) ... 0.03 freq. 950.28 E(vib) ... 0.03 freq. 958.13 E(vib) ... 0.03 freq. 960.65 E(vib) ... 0.03 freq. 963.24 E(vib) ... 0.03 freq. 1004.31 E(vib) ... 0.02 freq. 1005.95 E(vib) ... 0.02 freq. 1006.90 E(vib) ... 0.02 freq. 1008.29 E(vib) ... 0.02 freq. 1017.02 E(vib) ... 0.02 freq. 1021.54 E(vib) ... 0.02 freq. 1033.08 E(vib) ... 0.02 freq. 1035.55 E(vib) ... 0.02 freq. 1037.73 E(vib) ... 0.02 freq. 1041.85 E(vib) ... 0.02 freq. 1044.32 E(vib) ... 0.02 freq. 1046.21 E(vib) ... 0.02 freq. 1047.47 E(vib) ... 0.02 freq. 1048.01 E(vib) ... 0.02 freq. 1049.00 E(vib) ... 0.02 freq. 1063.88 E(vib) ... 0.02 freq. 1095.94 E(vib) ... 0.02 freq. 1113.14 E(vib) ... 0.01 freq. 1116.46 E(vib) ... 0.01 freq. 1120.94 E(vib) ... 0.01 freq. 1147.03 E(vib) ... 0.01 freq. 1162.44 E(vib) ... 0.01 freq. 1163.18 E(vib) ... 0.01 freq. 1166.57 E(vib) ... 0.01 freq. 1189.86 E(vib) ... 0.01 freq. 1208.96 E(vib) ... 0.01 freq. 1214.09 E(vib) ... 0.01 freq. 1215.11 E(vib) ... 0.01 freq. 1225.24 E(vib) ... 0.01 freq. 1253.68 E(vib) ... 0.01 freq. 1254.53 E(vib) ... 0.01 freq. 1255.40 E(vib) ... 0.01 freq. 1256.52 E(vib) ... 0.01 freq. 1257.43 E(vib) ... 0.01 freq. 1258.04 E(vib) ... 0.01 freq. 1306.53 E(vib) ... 0.01 freq. 1313.18 E(vib) ... 0.01 freq. 1319.13 E(vib) ... 0.01 freq. 1323.99 E(vib) ... 0.01 freq. 1330.54 E(vib) ... 0.01 freq. 1334.31 E(vib) ... 0.01 freq. 1343.66 E(vib) ... 0.01 freq. 1366.99 E(vib) ... 0.01 freq. 1368.29 E(vib) ... 0.01 freq. 1370.60 E(vib) ... 0.01 freq. 1372.06 E(vib) ... 0.01 freq. 1373.41 E(vib) ... 0.01 freq. 1375.50 E(vib) ... 0.01 freq. 1386.69 E(vib) ... 0.00 freq. 1390.52 E(vib) ... 0.00 freq. 1391.35 E(vib) ... 0.00 freq. 1394.91 E(vib) ... 0.00 freq. 1395.81 E(vib) ... 0.00 freq. 1397.33 E(vib) ... 0.00 freq. 1403.06 E(vib) ... 0.00 freq. 1429.25 E(vib) ... 0.00 freq. 1429.86 E(vib) ... 0.00 freq. 1430.30 E(vib) ... 0.00 freq. 1431.20 E(vib) ... 0.00 freq. 1431.91 E(vib) ... 0.00 freq. 1440.80 E(vib) ... 0.00 freq. 1442.10 E(vib) ... 0.00 freq. 1444.66 E(vib) ... 0.00 freq. 1445.19 E(vib) ... 0.00 freq. 1446.96 E(vib) ... 0.00 freq. 1448.38 E(vib) ... 0.00 freq. 1449.39 E(vib) ... 0.00 freq. 1454.75 E(vib) ... 0.00 freq. 1456.58 E(vib) ... 0.00 freq. 1459.15 E(vib) ... 0.00 freq. 1460.00 E(vib) ... 0.00 freq. 1461.07 E(vib) ... 0.00 freq. 1461.52 E(vib) ... 0.00 freq. 1463.10 E(vib) ... 0.00 freq. 1476.58 E(vib) ... 0.00 freq. 1477.90 E(vib) ... 0.00 freq. 1479.84 E(vib) ... 0.00 freq. 1522.82 E(vib) ... 0.00 freq. 1607.56 E(vib) ... 0.00 freq. 1610.91 E(vib) ... 0.00 freq. 1613.78 E(vib) ... 0.00 freq. 1637.70 E(vib) ... 0.00 freq. 1667.91 E(vib) ... 0.00 freq. 3022.62 E(vib) ... 0.00 freq. 3024.81 E(vib) ... 0.00 freq. 3026.95 E(vib) ... 0.00 freq. 3027.88 E(vib) ... 0.00 freq. 3028.32 E(vib) ... 0.00 freq. 3029.79 E(vib) ... 0.00 freq. 3033.32 E(vib) ... 0.00 freq. 3033.66 E(vib) ... 0.00 freq. 3036.19 E(vib) ... 0.00 freq. 3119.43 E(vib) ... 0.00 freq. 3120.62 E(vib) ... 0.00 freq. 3121.38 E(vib) ... 0.00 freq. 3122.94 E(vib) ... 0.00 freq. 3123.97 E(vib) ... 0.00 freq. 3125.43 E(vib) ... 0.00 freq. 3125.88 E(vib) ... 0.00 freq. 3126.43 E(vib) ... 0.00 freq. 3127.47 E(vib) ... 0.00 freq. 3131.07 E(vib) ... 0.00 freq. 3133.33 E(vib) ... 0.00 freq. 3134.20 E(vib) ... 0.00 freq. 3134.52 E(vib) ... 0.00 freq. 3135.22 E(vib) ... 0.00 freq. 3140.76 E(vib) ... 0.00 freq. 3145.38 E(vib) ... 0.00 freq. 3147.79 E(vib) ... 0.00 freq. 3148.33 E(vib) ... 0.00 freq. 3166.93 E(vib) ... 0.00 freq. 3174.79 E(vib) ... 0.00 freq. 3185.09 E(vib) ... 0.00 freq. 3190.32 E(vib) ... 0.00 freq. 3196.54 E(vib) ... 0.00 freq. 3277.19 E(vib) ... 0.00 freq. 3279.82 E(vib) ... 0.00 freq. 3279.93 E(vib) ... 0.00 freq. 3299.53 E(vib) ... 0.00 freq. 3301.41 E(vib) ... 0.00 freq. 3304.44 E(vib) ... 0.00 freq. 3839.97 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 ... -2859.71317121 Eh Zero point energy ... 0.62987381 Eh 395.25 kcal/mol Thermal vibrational correction ... 0.03440138 Eh 21.59 kcal/mol Thermal rotational correction ... 0.00141627 Eh 0.89 kcal/mol Thermal translational correction ... 0.00141627 Eh 0.89 kcal/mol ----------------------------------------------------------------------- Total thermal energy -2859.04606347 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03723393 Eh 23.36 kcal/mol Non-thermal (ZPE) correction 0.62987381 Eh 395.25 kcal/mol ----------------------------------------------------------------------- Total correction 0.66710774 Eh 418.62 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2859.04606347 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2859.04511926 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: 0.003822 0.003228 0.003052 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 ... 0.06025163 Eh 37.81 kcal/mol Rotational entropy ... 0.01758107 Eh 11.03 kcal/mol Translational entropy ... 0.02124220 Eh 13.33 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.10038381 Eh 62.99 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2859.04511926 Eh Total entropy correction ... -0.10038381 Eh -62.99 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2859.14550307 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.56766813 Eh 356.22 kcal/mol Timings for individual modules: Sum of individual times ... 10822.300 sec (= 180.372 min) GTO integral calculation ... 2.675 sec (= 0.045 min) 0.0 % SCF iterations ... 307.205 sec (= 5.120 min) 2.8 % Analytical frequency calculation... 10512.420 sec (= 175.207 min) 97.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 3 hours 0 minutes 30 seconds 506 msec