***************** * 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 = 029_Freq_OH.inp | 1> #Calculationg Frequencies for [CoIV(O)(13-TMC)]2++H Using O3LYP | 2> !UKS MORead Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MOInp "029_Opt_OH.gbw" | 5> | 6> %MaxCore 2400 | 7> | 8> %SCF | 9> SOSCFStart 0.000333 | 10> MaxIter 500 | 11> end | 12> | 13> * xyz 2 5 | 14> Co 0.00348438625529 -0.00179056492428 -0.04143622261482 newGTO "def2-TZVPP" end | 15> O 0.00898252868451 0.00265114797912 1.70257959302475 newGTO "def2-TZVP" end | 16> H 0.20144113623337 0.76971733382083 2.25687835626162 newGTO "def2-TZVP" end | 17> N 2.12206747229423 0.00515659681500 -0.52912367161723 newGTO "def2-TZVP" end | 18> N -0.35114796461473 1.93938046804880 -0.86144771849584 newGTO "def2-TZVP" end | 19> N -2.08093055245149 -0.33413865853897 -0.61690008945912 newGTO "def2-TZVP" end | 20> N 0.13218743091494 -1.99387381120618 -0.74005278695985 newGTO "def2-TZVP" end | 21> C -2.96994805564509 -0.17407294192108 0.54093531091693 | 22> C -2.23777928018503 -1.68570434919534 -1.18964651393276 | 23> C -0.92504713785710 -2.15747019395137 -1.74861806674137 | 24> C 1.47002994652820 -2.23186603352438 -1.30675210850369 | 25> C 2.48948536508699 -1.42474272001340 -0.55352883908156 | 26> C 2.91434610704307 0.66205781052908 0.51907021482821 | 27> C -2.32404888544542 0.69976266016872 -1.63458950548789 | 28> C -1.79958211715942 2.02448070976404 -1.16086435018198 | 29> C -0.01968368161161 2.94848898400619 0.15679897745595 | 30> C -0.08663838540927 -2.85320741981716 0.43416365611452 | 31> C 0.40503668712621 2.18722272658085 -2.11292333892612 | 32> C 1.90409359764548 2.02515341576268 -2.03758220415252 | 33> C 2.39467549900231 0.60940179365673 -1.85138841111203 | 34> H 1.71964610820589 -3.30503422062270 -1.25299736624689 | 35> H 1.44790070139838 -1.95828238123441 -2.37010214734669 | 36> H 2.56006465821343 -1.76827730905589 0.48807993374087 | 37> H 3.48819423421716 -1.55109112043362 -1.00882760301050 | 38> H 3.48590363438437 0.56558342453443 -2.02019174225575 | 39> H 1.92768776466693 -0.02651136188026 -2.61680459238550 | 40> H 2.35388069566764 2.71533338192127 -1.30839505786701 | 41> H 2.29162960128704 2.35808297112131 -3.01458307159805 | 42> H 0.16372015441531 3.21523908354899 -2.43812329572874 | 43> H 0.00495670652522 1.50805797054470 -2.88178720819440 | 44> H -2.32019095043019 2.34033674483786 -0.24783599331432 | 45> H -1.97850513273959 2.80408687670378 -1.91912155074160 | 46> H -3.40359434047051 0.77306525436102 -1.85389987092549 | 47> H -1.82413543300589 0.39490428380655 -2.56589979618064 | 48> H -2.58866289231105 -2.36130302276076 -0.39910397502718 | 49> H -3.01116331342979 -1.68265747418196 -1.97611116310150 | 50> H -0.99494822930382 -3.21204803272565 -2.06779568352961 | 51> H -0.63691584329762 -1.56758685569292 -2.63223936577410 | 52> H 0.77023281649772 -2.77287008404031 1.11447514524886 | 53> H -0.98495729040665 -2.55093208507385 0.98553152293439 | 54> H -0.19608795453456 -3.90203342858565 0.10691461174158 | 55> H 2.67104718479482 1.72908789102542 0.58903589598142 | 56> H 2.70616394441743 0.18799404647524 1.48744647235946 | 57> H 3.99114018169657 0.56196179672464 0.28887161696480 | 58> H 1.04516207235829 2.91522248612174 0.41295195781246 | 59> H -0.25917389182099 3.95601281658258 -0.22889880076496 | 60> H -0.61014064662847 2.76727371532211 1.06539600164286 | 61> H -4.02032628385873 -0.30928443735197 0.22451542041278 | 62> H -2.71932150922275 -0.92373486186098 1.30262136066868 | 63> H -2.85506371050801 0.81975833440709 0.99115371510305 | 64> * | 65> | 66> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Co 0.003484 -0.001791 -0.041436 O 0.008983 0.002651 1.702580 H 0.201441 0.769717 2.256878 N 2.122067 0.005157 -0.529124 N -0.351148 1.939380 -0.861448 N -2.080931 -0.334139 -0.616900 N 0.132187 -1.993874 -0.740053 C -2.969948 -0.174073 0.540935 C -2.237779 -1.685704 -1.189647 C -0.925047 -2.157470 -1.748618 C 1.470030 -2.231866 -1.306752 C 2.489485 -1.424743 -0.553529 C 2.914346 0.662058 0.519070 C -2.324049 0.699763 -1.634590 C -1.799582 2.024481 -1.160864 C -0.019684 2.948489 0.156799 C -0.086638 -2.853207 0.434164 C 0.405037 2.187223 -2.112923 C 1.904094 2.025153 -2.037582 C 2.394675 0.609402 -1.851388 H 1.719646 -3.305034 -1.252997 H 1.447901 -1.958282 -2.370102 H 2.560065 -1.768277 0.488080 H 3.488194 -1.551091 -1.008828 H 3.485904 0.565583 -2.020192 H 1.927688 -0.026511 -2.616805 H 2.353881 2.715333 -1.308395 H 2.291630 2.358083 -3.014583 H 0.163720 3.215239 -2.438123 H 0.004957 1.508058 -2.881787 H -2.320191 2.340337 -0.247836 H -1.978505 2.804087 -1.919122 H -3.403594 0.773065 -1.853900 H -1.824135 0.394904 -2.565900 H -2.588663 -2.361303 -0.399104 H -3.011163 -1.682657 -1.976111 H -0.994948 -3.212048 -2.067796 H -0.636916 -1.567587 -2.632239 H 0.770233 -2.772870 1.114475 H -0.984957 -2.550932 0.985532 H -0.196088 -3.902033 0.106915 H 2.671047 1.729088 0.589036 H 2.706164 0.187994 1.487446 H 3.991140 0.561962 0.288872 H 1.045162 2.915222 0.412952 H -0.259174 3.956013 -0.228899 H -0.610141 2.767274 1.065396 H -4.020326 -0.309284 0.224515 H -2.719322 -0.923735 1.302621 H -2.855064 0.819758 0.991154 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Co 27.0000 0 58.930 0.006585 -0.003384 -0.078303 1 O 8.0000 0 15.999 0.016975 0.005010 3.217409 2 H 1.0000 0 1.008 0.380669 1.454555 4.264882 3 N 7.0000 0 14.007 4.010126 0.009745 -0.999899 4 N 7.0000 0 14.007 -0.663573 3.664898 -1.627900 5 N 7.0000 0 14.007 -3.932389 -0.631431 -1.165772 6 N 7.0000 0 14.007 0.249798 -3.767875 -1.398497 7 C 6.0000 0 12.011 -5.612388 -0.328950 1.022220 8 C 6.0000 0 12.011 -4.228790 -3.185520 -2.248106 9 C 6.0000 0 12.011 -1.748086 -4.077028 -3.304409 10 C 6.0000 0 12.011 2.777954 -4.217616 -2.469404 11 C 6.0000 0 12.011 4.704446 -2.692374 -1.046018 12 C 6.0000 0 12.011 5.507316 1.251108 0.980901 13 C 6.0000 0 12.011 -4.391816 1.322360 -3.088927 14 C 6.0000 0 12.011 -3.400717 3.825714 -2.193716 15 C 6.0000 0 12.011 -0.037197 5.571837 0.296307 16 C 6.0000 0 12.011 -0.163723 -5.391781 0.820450 17 C 6.0000 0 12.011 0.765408 4.133252 -3.992846 18 C 6.0000 0 12.011 3.598215 3.826985 -3.850472 19 C 6.0000 0 12.011 4.525281 1.151602 -3.498617 20 H 1.0000 0 1.008 3.249660 -6.245610 -2.367822 21 H 1.0000 0 1.008 2.736136 -3.700617 -4.478844 22 H 1.0000 0 1.008 4.837821 -3.341560 0.922337 23 H 1.0000 0 1.008 6.591732 -2.931137 -1.906408 24 H 1.0000 0 1.008 6.587403 1.068798 -3.817609 25 H 1.0000 0 1.008 3.642802 -0.050099 -4.945044 26 H 1.0000 0 1.008 4.448190 5.131236 -2.472508 27 H 1.0000 0 1.008 4.330552 4.456131 -5.696736 28 H 1.0000 0 1.008 0.309386 6.075921 -4.607385 29 H 1.0000 0 1.008 0.009367 2.849817 -5.445789 30 H 1.0000 0 1.008 -4.384525 4.422596 -0.468342 31 H 1.0000 0 1.008 -3.738833 5.298956 -3.626614 32 H 1.0000 0 1.008 -6.431861 1.460882 -3.503363 33 H 1.0000 0 1.008 -3.447116 0.746261 -4.848848 34 H 1.0000 0 1.008 -4.891864 -4.462216 -0.754197 35 H 1.0000 0 1.008 -5.690274 -3.179762 -3.734309 36 H 1.0000 0 1.008 -1.880180 -6.069891 -3.907568 37 H 1.0000 0 1.008 -1.203597 -2.962310 -4.974212 38 H 1.0000 0 1.008 1.455529 -5.239965 2.106053 39 H 1.0000 0 1.008 -1.861300 -4.820563 1.862385 40 H 1.0000 0 1.008 -0.370553 -7.373775 0.202039 41 H 1.0000 0 1.008 5.047548 3.267503 1.113117 42 H 1.0000 0 1.008 5.113909 0.355257 2.810866 43 H 1.0000 0 1.008 7.542162 1.061954 0.545888 44 H 1.0000 0 1.008 1.975070 5.508972 0.780366 45 H 1.0000 0 1.008 -0.489768 7.475781 -0.432556 46 H 1.0000 0 1.008 -1.152999 5.229389 2.013307 47 H 1.0000 0 1.008 -7.597316 -0.584463 0.424273 48 H 1.0000 0 1.008 -5.138773 -1.745606 2.461598 49 H 1.0000 0 1.008 -5.395289 1.549119 1.873009 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.744030138382 0.00000000 0.00000000 H 2 1 0 0.965752539736 125.21187480 0.00000000 N 1 2 3 2.174001288735 102.78216555 75.79238861 N 1 2 3 2.136896800717 112.45426817 335.74475332 N 1 2 3 2.187784165332 105.45154577 246.98600663 N 1 2 3 2.114952774366 109.42221573 162.25023269 C 6 1 2 1.468521695102 110.66081667 12.40757452 C 6 1 2 1.476268880082 110.02040517 250.69305750 C 7 1 2 1.470276379949 106.71659208 131.02436253 C 7 1 2 1.472280888793 109.55429367 252.23466406 C 4 1 2 1.476551244085 104.06988609 87.84472154 C 4 1 2 1.468991171941 111.52750991 331.54141134 C 6 1 2 1.470969139092 103.45464383 132.11030562 C 5 1 2 1.481503919917 106.97699472 263.92699167 C 5 1 2 1.471392164483 108.66642626 21.12568748 C 7 1 2 1.471435776364 106.10700436 11.36763962 C 5 1 2 1.483048293608 113.01741819 144.49727238 C 18 5 1 1.509673596866 116.50308589 303.61171622 C 4 1 2 1.479125226424 112.42341530 206.33416992 H 11 7 1 1.103126356446 110.12811093 154.53585904 H 11 7 1 1.098203543701 108.30747962 271.35583668 H 12 4 1 1.099066097242 107.63842139 284.06701589 H 12 4 1 1.104844010711 110.02852281 167.49345259 H 20 4 1 1.105076222497 107.59873758 180.38711365 H 20 4 1 1.099238379952 107.92948638 295.38738212 H 19 18 5 1.100168493251 111.81984719 299.71940606 H 19 18 5 1.102522987488 105.80628546 186.27172339 H 18 5 1 1.104901041296 107.00728591 180.94017575 H 18 5 1 1.101126880148 107.51083192 66.52097498 H 15 5 1 1.097460419613 108.19066503 85.56687553 H 15 5 1 1.102158429281 109.77869879 201.96074429 H 14 6 1 1.104032923499 110.22522950 191.78674475 H 14 6 1 1.100086790721 108.41014004 74.81787294 H 9 6 1 1.097501882824 108.54742934 96.42969211 H 9 6 1 1.103022570357 110.40116454 213.32792426 H 10 7 1 1.104035747464 110.49504900 186.88706604 H 10 7 1 1.100803613622 107.62537975 70.09616224 H 17 7 1 1.097044240870 109.62994826 290.67479501 H 17 7 1 1.096518927165 111.22969215 49.96493593 H 17 7 1 1.104131849868 109.44981056 170.78027878 H 13 4 1 1.096650698623 111.15972198 294.50760177 H 13 4 1 1.098102382009 109.50866608 54.71511362 H 13 4 1 1.105665449242 109.64607442 174.53418029 H 16 5 1 1.095726922629 111.09287917 63.54731426 H 16 5 1 1.105089412726 109.56753693 183.61148957 H 16 5 1 1.098647784098 109.76273564 303.04779034 H 8 6 1 1.105304536274 109.64897865 177.96710717 H 8 6 1 1.097712302184 109.53767514 298.02306925 H 8 6 1 1.097085060528 111.03271659 57.28883949 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Co 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.295739330847 0.00000000 0.00000000 H 2 1 0 1.825007813241 125.21187480 0.00000000 N 1 2 3 4.108267050501 102.78216555 75.79238861 N 1 2 3 4.038149729808 112.45426817 335.74475332 N 1 2 3 4.134312912607 105.45154577 246.98600663 N 1 2 3 3.996681529729 109.42221573 162.25023269 C 6 1 2 2.775103825464 110.66081667 12.40757452 C 6 1 2 2.789743883386 110.02040517 250.69305750 C 7 1 2 2.778419699276 106.71659208 131.02436253 C 7 1 2 2.782207672025 109.55429367 252.23466406 C 4 1 2 2.790277474022 104.06988609 87.84472154 C 4 1 2 2.775991008116 111.52750991 331.54141134 C 6 1 2 2.779728824333 103.45464383 132.11030562 C 5 1 2 2.799636674973 106.97699472 263.92699167 C 5 1 2 2.780528226470 108.66642626 21.12568748 C 7 1 2 2.780610640982 106.10700436 11.36763962 C 5 1 2 2.802555118299 113.01741819 144.49727238 C 18 5 1 2.852869649688 116.50308589 303.61171622 C 4 1 2 2.795141595715 112.42341530 206.33416992 H 11 7 1 2.084606704793 110.12811093 154.53585904 H 11 7 1 2.075303936897 108.30747962 271.35583668 H 12 4 1 2.076933926866 107.63842139 284.06701589 H 12 4 1 2.087852600946 110.02852281 167.49345259 H 20 4 1 2.088291417627 107.59873758 180.38711365 H 20 4 1 2.077259494005 107.92948638 295.38738212 H 19 18 5 2.079017153413 111.81984719 299.71940606 H 19 18 5 2.083466502705 105.80628546 186.27172339 H 18 5 1 2.087960373135 107.00728591 180.94017575 H 18 5 1 2.080828242180 107.51083192 66.52097498 H 15 5 1 2.073899635886 108.19066503 85.56687553 H 15 5 1 2.082777587534 109.77869879 201.96074429 H 14 6 1 2.086319868245 110.22522950 191.78674475 H 14 6 1 2.078862758007 108.41014004 74.81787294 H 9 6 1 2.073977989999 108.54742934 96.42969211 H 9 6 1 2.084410577509 110.40116454 213.32792426 H 10 7 1 2.086325204766 110.49504900 186.88706604 H 10 7 1 2.080217356977 107.62537975 70.09616224 H 17 7 1 2.073113172039 109.62994826 290.67479501 H 17 7 1 2.072120473003 111.22969215 49.96493593 H 17 7 1 2.086506811991 109.44981056 170.78027878 H 13 4 1 2.072369484971 111.15972198 294.50760177 H 13 4 1 2.075112769004 109.50866608 54.71511362 H 13 4 1 2.089404894806 109.64607442 174.53418029 H 16 5 1 2.070623801334 111.09287917 63.54731426 H 16 5 1 2.088316343549 109.56753693 183.61148957 H 16 5 1 2.076143429584 109.76273564 303.04779034 H 8 6 1 2.088722868139 109.64897865 177.96710717 H 8 6 1 2.074375624964 109.53767514 298.02306925 H 8 6 1 2.073190310014 111.03271659 57.28883949 --------------------- BASIS SET INFORMATION --------------------- There are 6 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 N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Co basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20H basis set group => 6 Atom 21H basis set group => 6 Atom 22H basis set group => 6 Atom 23H basis set group => 6 Atom 24H basis set group => 6 Atom 25H basis set group => 6 Atom 26H basis set group => 6 Atom 27H basis set group => 6 Atom 28H basis set group => 6 Atom 29H basis set group => 6 Atom 30H basis set group => 6 Atom 31H basis set group => 6 Atom 32H basis set group => 6 Atom 33H basis set group => 6 Atom 34H basis set group => 6 Atom 35H basis set group => 6 Atom 36H basis set group => 6 Atom 37H basis set group => 6 Atom 38H basis set group => 6 Atom 39H basis set group => 6 Atom 40H basis set group => 6 Atom 41H basis set group => 6 Atom 42H basis set group => 6 Atom 43H basis set group => 6 Atom 44H basis set group => 6 Atom 45H basis set group => 6 Atom 46H basis set group => 6 Atom 47H basis set group => 6 Atom 48H basis set group => 6 Atom 49H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 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 N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Co basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8C basis set group => 5 Atom 9C basis set group => 5 Atom 10C basis set group => 5 Atom 11C basis set group => 5 Atom 12C basis set group => 5 Atom 13C basis set group => 5 Atom 14C basis set group => 5 Atom 15C basis set group => 5 Atom 16C basis set group => 5 Atom 17C basis set group => 5 Atom 18C basis set group => 5 Atom 19C basis set group => 5 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29H basis set group => 3 Atom 30H basis set group => 3 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35H basis set group => 3 Atom 36H basis set group => 3 Atom 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 ************************************************************ * 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 ... 421 # of primitive gaussian functions ... 781 # of contracted shells ... 215 # of contracted basis functions ... 467 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 715 # of primitive gaussian functions ... 1863 # of contracted shells ... 448 # of contracted aux-basis functions ... 1312 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.81 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 ( 0.004 sec) 20920 of 23220 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.004 sec) Storage of shell pair data ... done ( 0.004 sec) Shell pair data done in ( 0.012 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 0.934 sec ( 0.016 min) One electron matrix time ... 0.291 sec ( 0.005 min) = 31.1% Schwartz matrix evaluation time ... 0.381 sec ( 0.006 min) = 40.8% Two index repulsion integral time ... 0.063 sec ( 0.001 min) = 6.8% Cholesky decomposition of V ... 0.157 sec ( 0.003 min) = 16.8% 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 .... 1312 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 029_Freq_OH Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 2 Multiplicity Mult .... 5 Number of Electrons NEL .... 170 Basis Dimension Dim .... 467 Nuclear Repulsion ENuc .... 2384.7646030503 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.299e-04 Time for diagonalization ... 0.039 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.036 sec Total time needed ... 0.077 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 029_Opt_OH.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.2 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) ... 57578 ( 0.0 sec) # of grid points (after weights+screening) ... 49558 ( 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 ... 49558 Total number of batches ... 799 Average number of points per batch ... 62 Average number of grid points per atom ... 991 Average number of shells per batch ... 169.29 (78.74%) Average number of basis functions per batch ... 379.18 (81.19%) Average number of large shells per batch ... 124.75 (73.69%) Average number of large basis fcns per batch ... 272.98 (71.99%) Maximum spatial batch extension ... 8.82, 9.14, 12.92 au Average spatial batch extension ... 0.12, 0.13, 0.13 au Time for grid setup = 0.254 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) ... 21370 ( 0.0 sec) # of grid points (after weights+screening) ... 18539 ( 0.0 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 0.0 sec Total number of grid points ... 18539 Total number of batches ... 313 Average number of points per batch ... 59 Average number of grid points per atom ... 371 Average number of shells per batch ... 171.57 (79.80%) Average number of basis functions per batch ... 387.48 (82.97%) Average number of large shells per batch ... 128.90 (75.13%) Average number of large basis fcns per batch ... 285.76 (73.75%) Maximum spatial batch extension ... 5.71, 5.67, 6.77 au Average spatial batch extension ... 0.16, 0.15, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 sec) General Integration Accuracy IntAcc ... 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) ... 27478 ( 0.0 sec) # of grid points (after weights+screening) ... 23773 ( 0.0 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 0.0 sec Total number of grid points ... 23773 Total number of batches ... 394 Average number of points per batch ... 60 Average number of grid points per atom ... 475 Average number of shells per batch ... 169.54 (78.86%) Average number of basis functions per batch ... 380.54 (81.49%) Average number of large shells per batch ... 125.85 (74.23%) Average number of large basis fcns per batch ... 277.54 (72.93%) Maximum spatial batch extension ... 4.79, 5.93, 6.57 au Average spatial batch extension ... 0.15, 0.14, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.0 sec) Inverting numerical overlap ... done ( 0.0 sec) Obtaining analytic overlap ... done ( 0.1 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) ... 49764 ( 0.0 sec) # of grid points (after weights+screening) ... 42982 ( 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 ... 42982 Total number of batches ... 698 Average number of points per batch ... 61 Average number of grid points per atom ... 860 Average number of shells per batch ... 171.33 (79.69%) Average number of basis functions per batch ... 385.56 (82.56%) Average number of large shells per batch ... 126.98 (74.11%) Average number of large basis fcns per batch ... 279.11 (72.39%) Maximum spatial batch extension ... 8.47, 9.32, 12.83 au Average spatial batch extension ... 0.11, 0.12, 0.12 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 = 1.055 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 N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1312 GEPOL Volume ... 2375.4245 GEPOL Surface-area ... 1008.4013 Calculating surface distance matrix ... done! ( 0.0s) Performing Cholesky decomposition & store ... done! ( 0.1s) Overall time for CPCM initialization ... 0.3s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2188.67070009 -2188.6707000939 0.000002 0.000002 0.000001 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 226670 ( 0.0 sec) # of grid points (after weights+screening) ... 190047 ( 0.3 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.6 sec Reduced shell lists constructed in 0.8 sec Total number of grid points ... 190047 Total number of batches ... 2994 Average number of points per batch ... 63 Average number of grid points per atom ... 3801 Average number of shells per batch ... 157.85 (73.42%) Average number of basis functions per batch ... 347.76 (74.47%) Average number of large shells per batch ... 112.11 (71.03%) Average number of large basis fcns per batch ... 241.98 (69.58%) Maximum spatial batch extension ... 10.99, 10.21, 11.15 au Average spatial batch extension ... 0.09, 0.09, 0.09 au Final grid set up in 1.2 sec Final integration ... done ( 1.2 sec) Change in XC energy ... 0.001090404 Integrated number of electrons ... 170.000531875 Previous integrated no of electrons ... 170.008873785 Old exchange energy = -19.785805663 Eh New exchange energy = -19.785676006 Eh Exchange energy change after final integration = 0.000129656 Eh Total energy after final integration = -2188.669480033 Eh Final COS-X integration done in = 8.598 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2188.66948003 Eh -59556.72436 eV Components: Nuclear Repulsion : 2384.76460305 Eh 64892.74393 eV Electronic Energy : -4573.43408308 Eh -124449.46829 eV One Electron Energy: -7709.72920726 Eh -209792.39737 eV Two Electron Energy: 3136.29512418 Eh 85342.92908 eV CPCM Dielectric : -0.24835309 Eh -6.75803 eV Virial components: Potential Energy : -4369.61362137 Eh -118903.23156 eV Kinetic Energy : 2180.94414134 Eh 59346.50720 eV Virial Ratio : 2.00354220 DFT components: N(Alpha) : 87.000264894206 electrons N(Beta) : 83.000266981230 electrons N(Total) : 170.000531875436 electrons E(X) : -148.658644234695 Eh E(C) : -7.080342467150 Eh E(XC) : -155.738986701845 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -2.02780214 Charge-correction : 0.00603436 Eh 0.16420 eV Free-energy (cav+disp) : 0.00514893 Eh 0.14011 eV Corrected G(solv) : -2188.65829674 Eh -59556.42004 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... 2.5011e-11 Tolerance : 1.0000e-08 Last MAX-Density change ... 2.6645e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.6817e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.2659e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 8.4481e-06 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (029_Freq_OH.gbw) **** **** DENSITY FILE WAS UPDATED (029_Freq_OH.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (029_Freq_OH.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 6.011571 Ideal value S*(S+1) for S=2.0 : 6.000000 Deviation : 0.011571 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -276.921424 -7535.4150 1 1.0000 -32.800211 -892.5391 2 1.0000 -28.504391 -775.6439 3 1.0000 -28.478288 -774.9336 4 1.0000 -28.475564 -774.8595 5 1.0000 -18.986597 -516.6516 6 1.0000 -14.251002 -387.7895 7 1.0000 -14.249848 -387.7581 8 1.0000 -14.243201 -387.5772 9 1.0000 -14.242718 -387.5641 10 1.0000 -10.105221 -274.9770 11 1.0000 -10.103047 -274.9179 12 1.0000 -10.102255 -274.8963 13 1.0000 -10.100769 -274.8559 14 1.0000 -10.100684 -274.8536 15 1.0000 -10.100659 -274.8529 16 1.0000 -10.100055 -274.8365 17 1.0000 -10.097782 -274.7746 18 1.0000 -10.090484 -274.5760 19 1.0000 -10.089947 -274.5614 20 1.0000 -10.085411 -274.4380 21 1.0000 -10.085225 -274.4329 22 1.0000 -10.065160 -273.8869 23 1.0000 -3.844213 -104.6064 24 1.0000 -2.581793 -70.2542 25 1.0000 -2.529279 -68.8252 26 1.0000 -2.523155 -68.6585 27 1.0000 -0.989518 -26.9262 28 1.0000 -0.979803 -26.6618 29 1.0000 -0.965748 -26.2793 30 1.0000 -0.957114 -26.0444 31 1.0000 -0.942620 -25.6500 32 1.0000 -0.796059 -21.6619 33 1.0000 -0.773920 -21.0594 34 1.0000 -0.760213 -20.6864 35 1.0000 -0.744113 -20.2483 36 1.0000 -0.711046 -19.3486 37 1.0000 -0.698294 -19.0016 38 1.0000 -0.689825 -18.7711 39 1.0000 -0.660271 -17.9669 40 1.0000 -0.650267 -17.6947 41 1.0000 -0.613168 -16.6851 42 1.0000 -0.609504 -16.5854 43 1.0000 -0.579937 -15.7809 44 1.0000 -0.576138 -15.6775 45 1.0000 -0.541679 -14.7398 46 1.0000 -0.534766 -14.5517 47 1.0000 -0.532094 -14.4790 48 1.0000 -0.523742 -14.2518 49 1.0000 -0.515114 -14.0170 50 1.0000 -0.511660 -13.9230 51 1.0000 -0.506900 -13.7934 52 1.0000 -0.490199 -13.3390 53 1.0000 -0.487385 -13.2624 54 1.0000 -0.477093 -12.9824 55 1.0000 -0.472009 -12.8440 56 1.0000 -0.469635 -12.7794 57 1.0000 -0.460205 -12.5228 58 1.0000 -0.449317 -12.2266 59 1.0000 -0.445053 -12.1105 60 1.0000 -0.435199 -11.8424 61 1.0000 -0.430800 -11.7227 62 1.0000 -0.422839 -11.5060 63 1.0000 -0.419419 -11.4130 64 1.0000 -0.409171 -11.1341 65 1.0000 -0.407766 -11.0959 66 1.0000 -0.402933 -10.9644 67 1.0000 -0.398963 -10.8563 68 1.0000 -0.397568 -10.8184 69 1.0000 -0.392428 -10.6785 70 1.0000 -0.384936 -10.4746 71 1.0000 -0.383397 -10.4328 72 1.0000 -0.379302 -10.3213 73 1.0000 -0.378413 -10.2971 74 1.0000 -0.374270 -10.1844 75 1.0000 -0.371273 -10.1028 76 1.0000 -0.370248 -10.0750 77 1.0000 -0.363657 -9.8956 78 1.0000 -0.358910 -9.7664 79 1.0000 -0.349459 -9.5093 80 1.0000 -0.348098 -9.4722 81 1.0000 -0.342854 -9.3295 82 1.0000 -0.333962 -9.0876 83 1.0000 -0.306237 -8.3331 84 1.0000 -0.295434 -8.0392 85 1.0000 -0.289030 -7.8649 86 1.0000 -0.249063 -6.7774 87 0.0000 -0.001068 -0.0291 88 0.0000 0.015035 0.4091 89 0.0000 0.032301 0.8790 90 0.0000 0.036455 0.9920 91 0.0000 0.043630 1.1872 92 0.0000 0.045121 1.2278 93 0.0000 0.055641 1.5141 94 0.0000 0.060396 1.6435 95 0.0000 0.061110 1.6629 96 0.0000 0.067045 1.8244 97 0.0000 0.068238 1.8568 98 0.0000 0.077415 2.1066 99 0.0000 0.080050 2.1783 100 0.0000 0.084595 2.3019 101 0.0000 0.089790 2.4433 102 0.0000 0.094353 2.5675 103 0.0000 0.096398 2.6231 104 0.0000 0.099097 2.6966 105 0.0000 0.105199 2.8626 106 0.0000 0.108059 2.9404 107 0.0000 0.109290 2.9739 108 0.0000 0.113837 3.0977 109 0.0000 0.115371 3.1394 110 0.0000 0.119870 3.2618 111 0.0000 0.127006 3.4560 112 0.0000 0.129209 3.5160 113 0.0000 0.134037 3.6473 114 0.0000 0.135066 3.6753 115 0.0000 0.140183 3.8146 116 0.0000 0.145652 3.9634 117 0.0000 0.147450 4.0123 118 0.0000 0.158364 4.3093 119 0.0000 0.161500 4.3946 120 0.0000 0.163852 4.4586 121 0.0000 0.167570 4.5598 122 0.0000 0.168032 4.5724 123 0.0000 0.173663 4.7256 124 0.0000 0.178605 4.8601 125 0.0000 0.181141 4.9291 126 0.0000 0.190428 5.1818 127 0.0000 0.194366 5.2890 128 0.0000 0.204897 5.5755 129 0.0000 0.209353 5.6968 130 0.0000 0.214741 5.8434 131 0.0000 0.216819 5.8999 132 0.0000 0.218265 5.9393 133 0.0000 0.222752 6.0614 134 0.0000 0.233039 6.3413 135 0.0000 0.240896 6.5551 136 0.0000 0.248968 6.7748 137 0.0000 0.251662 6.8481 138 0.0000 0.268870 7.3163 139 0.0000 0.280302 7.6274 140 0.0000 0.297045 8.0830 141 0.0000 0.318352 8.6628 142 0.0000 0.327005 8.8983 143 0.0000 0.343969 9.3599 144 0.0000 0.361769 9.8442 145 0.0000 0.366608 9.9759 146 0.0000 0.374734 10.1970 147 0.0000 0.384379 10.4595 148 0.0000 0.387188 10.5359 149 0.0000 0.395481 10.7616 150 0.0000 0.399950 10.8832 151 0.0000 0.414050 11.2669 152 0.0000 0.422110 11.4862 153 0.0000 0.427984 11.6460 154 0.0000 0.435818 11.8592 155 0.0000 0.441619 12.0171 156 0.0000 0.448233 12.1970 157 0.0000 0.453744 12.3470 158 0.0000 0.460866 12.5408 159 0.0000 0.468010 12.7352 160 0.0000 0.478786 13.0284 161 0.0000 0.486899 13.2492 162 0.0000 0.491799 13.3825 163 0.0000 0.503129 13.6908 164 0.0000 0.513082 13.9617 165 0.0000 0.516955 14.0671 166 0.0000 0.519318 14.1314 167 0.0000 0.531401 14.4602 168 0.0000 0.536175 14.5901 169 0.0000 0.542437 14.7605 170 0.0000 0.546522 14.8716 171 0.0000 0.552543 15.0355 172 0.0000 0.555669 15.1205 173 0.0000 0.557212 15.1625 174 0.0000 0.562356 15.3025 175 0.0000 0.575286 15.6543 176 0.0000 0.576088 15.6762 177 0.0000 0.581228 15.8160 178 0.0000 0.588653 16.0181 179 0.0000 0.598331 16.2814 180 0.0000 0.607716 16.5368 181 0.0000 0.610537 16.6136 182 0.0000 0.613346 16.6900 183 0.0000 0.617875 16.8132 184 0.0000 0.623281 16.9603 185 0.0000 0.630416 17.1545 186 0.0000 0.636268 17.3137 187 0.0000 0.638118 17.3641 188 0.0000 0.640144 17.4192 189 0.0000 0.641345 17.4519 190 0.0000 0.646824 17.6010 191 0.0000 0.649802 17.6820 192 0.0000 0.657023 17.8785 193 0.0000 0.659505 17.9461 194 0.0000 0.661428 17.9984 195 0.0000 0.665072 18.0975 196 0.0000 0.669928 18.2297 197 0.0000 0.672280 18.2937 198 0.0000 0.676319 18.4036 199 0.0000 0.677143 18.4260 200 0.0000 0.685439 18.6517 201 0.0000 0.686962 18.6932 202 0.0000 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17.9206 193 0.0000 0.660330 17.9685 194 0.0000 0.662708 18.0332 195 0.0000 0.666352 18.1324 196 0.0000 0.671260 18.2659 197 0.0000 0.673660 18.3312 198 0.0000 0.677283 18.4298 199 0.0000 0.678003 18.4494 200 0.0000 0.687943 18.7199 201 0.0000 0.688643 18.7389 202 0.0000 0.692623 18.8472 203 0.0000 0.694022 18.8853 204 0.0000 0.698032 18.9944 205 0.0000 0.705927 19.2092 206 0.0000 0.712842 19.3974 207 0.0000 0.721934 19.6448 208 0.0000 0.726929 19.7808 209 0.0000 0.735521 20.0145 210 0.0000 0.741463 20.1762 211 0.0000 0.748221 20.3601 212 0.0000 0.749788 20.4028 213 0.0000 0.763115 20.7654 214 0.0000 0.768718 20.9179 215 0.0000 0.772002 21.0073 216 0.0000 0.782812 21.3014 217 0.0000 0.801180 21.8012 218 0.0000 0.802875 21.8473 219 0.0000 0.805430 21.9169 220 0.0000 0.813724 22.1426 221 0.0000 0.833456 22.6795 222 0.0000 0.846460 23.0334 223 0.0000 0.851431 23.1686 224 0.0000 0.864545 23.5255 225 0.0000 0.866124 23.5684 226 0.0000 0.880976 23.9726 227 0.0000 0.897374 24.4188 228 0.0000 0.906464 24.6661 229 0.0000 0.916150 24.9297 230 0.0000 0.921357 25.0714 231 0.0000 0.944417 25.6989 232 0.0000 0.956872 26.0378 233 0.0000 0.976590 26.5744 234 0.0000 0.988253 26.8917 235 0.0000 1.008644 27.4466 236 0.0000 1.019473 27.7413 237 0.0000 1.030819 28.0500 238 0.0000 1.054509 28.6947 239 0.0000 1.067299 29.0427 240 0.0000 1.070653 29.1340 241 0.0000 1.076008 29.2797 242 0.0000 1.089802 29.6550 243 0.0000 1.104665 30.0595 244 0.0000 1.107434 30.1348 245 0.0000 1.126503 30.6537 246 0.0000 1.127515 30.6812 247 0.0000 1.157523 31.4978 248 0.0000 1.163722 31.6665 249 0.0000 1.187085 32.3022 250 0.0000 1.199820 32.6488 251 0.0000 1.209246 32.9052 252 0.0000 1.217936 33.1417 253 0.0000 1.229365 33.4527 254 0.0000 1.260890 34.3106 255 0.0000 1.278034 34.7771 256 0.0000 1.285835 34.9894 257 0.0000 1.328124 36.1401 258 0.0000 1.339279 36.4436 259 0.0000 1.354252 36.8511 260 0.0000 1.363029 37.0899 261 0.0000 1.414163 38.4813 262 0.0000 1.444388 39.3038 263 0.0000 1.448084 39.4044 264 0.0000 1.474833 40.1322 265 0.0000 1.498108 40.7656 266 0.0000 1.513301 41.1790 267 0.0000 1.532147 41.6918 268 0.0000 1.559006 42.4227 269 0.0000 1.570204 42.7274 270 0.0000 1.571926 42.7743 271 0.0000 1.575196 42.8633 272 0.0000 1.595276 43.4097 273 0.0000 1.601985 43.5922 274 0.0000 1.607786 43.7501 275 0.0000 1.620060 44.0841 276 0.0000 1.630333 44.3636 277 0.0000 1.639970 44.6258 278 0.0000 1.660628 45.1880 279 0.0000 1.665298 45.3151 280 0.0000 1.674929 45.5771 281 0.0000 1.684777 45.8451 282 0.0000 1.699656 46.2500 283 0.0000 1.729386 47.0590 284 0.0000 1.731392 47.1136 285 0.0000 1.769154 48.1411 286 0.0000 1.788290 48.6618 287 0.0000 1.798414 48.9373 288 0.0000 1.812775 49.3281 289 0.0000 1.828295 49.7504 290 0.0000 1.840893 50.0932 291 0.0000 1.856649 50.5220 292 0.0000 1.868413 50.8421 293 0.0000 1.879174 51.1349 294 0.0000 1.890715 51.4490 295 0.0000 1.895773 51.5866 296 0.0000 1.903695 51.8022 297 0.0000 1.932445 52.5845 298 0.0000 1.946622 52.9703 299 0.0000 1.962081 53.3909 300 0.0000 1.964908 53.4679 301 0.0000 1.974588 53.7313 302 0.0000 1.981535 53.9203 303 0.0000 1.992338 54.2143 304 0.0000 2.000848 54.4458 305 0.0000 2.004638 54.5490 306 0.0000 2.010471 54.7077 307 0.0000 2.025536 55.1176 308 0.0000 2.027067 55.1593 309 0.0000 2.042139 55.5694 310 0.0000 2.049089 55.7585 311 0.0000 2.054142 55.8961 312 0.0000 2.062923 56.1350 313 0.0000 2.085115 56.7389 314 0.0000 2.089984 56.8714 315 0.0000 2.092856 56.9495 316 0.0000 2.101528 57.1855 317 0.0000 2.111098 57.4459 318 0.0000 2.119571 57.6765 319 0.0000 2.125004 57.8243 320 0.0000 2.133777 58.0630 321 0.0000 2.141341 58.2688 322 0.0000 2.144642 58.3587 323 0.0000 2.154802 58.6351 324 0.0000 2.166657 58.9577 325 0.0000 2.177482 59.2523 326 0.0000 2.186917 59.5090 327 0.0000 2.209649 60.1276 328 0.0000 2.229669 60.6724 329 0.0000 2.244303 61.0706 330 0.0000 2.257697 61.4351 331 0.0000 2.270333 61.7789 332 0.0000 2.291717 62.3608 333 0.0000 2.295587 62.4661 334 0.0000 2.307391 62.7873 335 0.0000 2.340322 63.6834 336 0.0000 2.347363 63.8750 337 0.0000 2.365124 64.3583 338 0.0000 2.392738 65.1097 339 0.0000 2.399260 65.2872 340 0.0000 2.412383 65.6443 341 0.0000 2.416571 65.7583 342 0.0000 2.433339 66.2145 343 0.0000 2.439903 66.3931 344 0.0000 2.448835 66.6362 345 0.0000 2.466903 67.1278 346 0.0000 2.479635 67.4743 347 0.0000 2.496008 67.9198 348 0.0000 2.571901 69.9850 349 0.0000 2.585144 70.3453 350 0.0000 2.607318 70.9487 351 0.0000 2.628103 71.5143 352 0.0000 2.642242 71.8991 353 0.0000 2.661184 72.4145 354 0.0000 2.679683 72.9179 355 0.0000 2.698831 73.4389 356 0.0000 2.730288 74.2949 357 0.0000 2.742072 74.6156 358 0.0000 2.754336 74.9493 359 0.0000 2.773140 75.4610 360 0.0000 2.789154 75.8967 361 0.0000 2.821948 76.7891 362 0.0000 2.846040 77.4447 363 0.0000 2.876340 78.2692 364 0.0000 2.896161 78.8086 365 0.0000 2.906684 79.0949 366 0.0000 2.923912 79.5637 367 0.0000 2.944935 80.1358 368 0.0000 2.970054 80.8193 369 0.0000 2.987154 81.2846 370 0.0000 3.007768 81.8455 371 0.0000 3.023345 82.2694 372 0.0000 3.041340 82.7591 373 0.0000 3.054804 83.1255 374 0.0000 3.061123 83.2974 375 0.0000 3.237635 88.1005 376 0.0000 3.286320 89.4253 377 0.0000 3.303021 89.8798 378 0.0000 3.690968 100.4363 379 0.0000 3.795560 103.2824 380 0.0000 3.828086 104.1675 381 0.0000 3.837005 104.4102 382 0.0000 3.902013 106.1792 383 0.0000 3.932764 107.0160 384 0.0000 3.960003 107.7572 385 0.0000 3.969929 108.0273 386 0.0000 4.025392 109.5365 387 0.0000 4.052780 110.2818 388 0.0000 4.068826 110.7184 389 0.0000 4.075886 110.9105 390 0.0000 4.082530 111.0913 391 0.0000 4.095325 111.4395 392 0.0000 4.103615 111.6650 393 0.0000 4.167263 113.3970 394 0.0000 4.178437 113.7011 395 0.0000 4.183469 113.8380 396 0.0000 4.190204 114.0212 397 0.0000 4.191148 114.0469 398 0.0000 4.200693 114.3067 399 0.0000 4.209513 114.5467 400 0.0000 4.219960 114.8309 401 0.0000 4.230375 115.1144 402 0.0000 4.236094 115.2700 403 0.0000 4.240352 115.3859 404 0.0000 4.246441 115.5515 405 0.0000 4.265248 116.0633 406 0.0000 4.292129 116.7948 407 0.0000 4.301698 117.0552 408 0.0000 4.308750 117.2470 409 0.0000 4.402110 119.7875 410 0.0000 4.609563 125.4326 411 0.0000 4.622078 125.7731 412 0.0000 4.639093 126.2361 413 0.0000 4.669403 127.0609 414 0.0000 4.697991 127.8388 415 0.0000 4.714543 128.2892 416 0.0000 4.732225 128.7704 417 0.0000 4.739866 128.9783 418 0.0000 4.764610 129.6516 419 0.0000 4.779988 130.0701 420 0.0000 4.794640 130.4688 421 0.0000 4.803946 130.7220 422 0.0000 4.971768 135.2887 423 0.0000 4.979531 135.4999 424 0.0000 4.995874 135.9446 425 0.0000 5.004676 136.1841 426 0.0000 5.018258 136.5537 427 0.0000 5.026015 136.7648 428 0.0000 5.037206 137.0693 429 0.0000 5.045543 137.2962 430 0.0000 5.064196 137.8038 431 0.0000 5.072613 138.0328 432 0.0000 5.089630 138.4959 433 0.0000 5.100064 138.7798 434 0.0000 5.126365 139.4955 435 0.0000 5.154112 140.2505 436 0.0000 5.186587 141.1342 437 0.0000 5.304434 144.3410 438 0.0000 5.352108 145.6383 439 0.0000 5.475706 149.0015 440 0.0000 6.138163 167.0279 441 0.0000 6.300431 171.4434 442 0.0000 6.381088 173.6382 443 0.0000 6.434265 175.0853 444 0.0000 6.820643 185.5991 445 0.0000 6.958321 189.3455 446 0.0000 9.846355 267.9329 447 0.0000 9.858691 268.2686 448 0.0000 9.861247 268.3382 449 0.0000 9.867321 268.5035 450 0.0000 9.869766 268.5700 451 0.0000 9.880653 268.8662 452 0.0000 9.884359 268.9671 453 0.0000 9.887707 269.0582 454 0.0000 9.918491 269.8959 455 0.0000 10.415836 283.4293 456 0.0000 10.461768 284.6792 457 0.0000 10.477991 285.1206 458 0.0000 10.535419 286.6833 459 0.0000 10.558173 287.3025 460 0.0000 10.565223 287.4943 461 0.0000 10.820454 294.4395 462 0.0000 31.998151 870.7140 463 0.0000 32.059682 872.3883 464 0.0000 32.139868 874.5703 465 0.0000 32.249977 877.5665 466 0.0000 43.896871 1194.4946 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Co: 0.741988 2.858487 1 O : -0.582874 0.469807 2 H : 0.375407 0.006837 3 N : -0.842316 0.128350 4 N : -0.856872 0.133532 5 N : -0.891053 0.137113 6 N : -0.898966 0.154783 7 C : -0.043159 -0.000505 8 C : 0.098689 -0.000246 9 C : 0.118200 -0.000476 10 C : 0.081766 -0.002868 11 C : 0.116319 0.002335 12 C : -0.066230 0.000095 13 C : 0.096636 -0.000907 14 C : 0.107364 -0.000450 15 C : -0.066830 -0.000554 16 C : -0.042791 -0.000781 17 C : 0.046005 -0.002527 18 C : -0.185416 0.002697 19 C : 0.052840 -0.002139 20 H : 0.152424 0.008370 21 H : 0.156363 0.000008 22 H : 0.148951 0.000124 23 H : 0.141715 0.005680 24 H : 0.136944 0.011156 25 H : 0.134952 0.000408 26 H : 0.151822 -0.000240 27 H : 0.148499 -0.000472 28 H : 0.139903 0.012385 29 H : 0.143240 0.000809 30 H : 0.151134 -0.000028 31 H : 0.149730 0.005645 32 H : 0.145068 0.007589 33 H : 0.150960 0.000237 34 H : 0.149106 -0.000056 35 H : 0.155165 0.006514 36 H : 0.148545 0.010166 37 H : 0.145378 0.000845 38 H : 0.177945 0.000694 39 H : 0.185301 0.002349 40 H : 0.153722 0.010926 41 H : 0.165030 0.001398 42 H : 0.174625 0.000801 43 H : 0.149191 0.008082 44 H : 0.169786 0.001308 45 H : 0.154450 0.010456 46 H : 0.173921 0.001160 47 H : 0.151589 0.008718 48 H : 0.167161 0.001063 49 H : 0.168677 0.001323 Sum of atomic charges : 2.0000000 Sum of atomic spin populations: 4.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Cos : 6.551380 s : 6.551380 pz : 4.169344 p : 12.372388 px : 4.110764 py : 4.092279 dz2 : 1.291758 d : 7.328060 dxz : 1.351878 dyz : 1.343558 dx2y2 : 1.411481 dxy : 1.929385 f0 : 0.002004 f : 0.006120 f+1 : 0.001170 f-1 : 0.000921 f+2 : 0.000764 f-2 : 0.000119 f+3 : 0.000572 f-3 : 0.000571 g0 : 0.000021 g : 0.000065 g+1 : 0.000014 g-1 : 0.000012 g+2 : 0.000003 g-2 : 0.000005 g+3 : 0.000002 g-3 : 0.000002 g+4 : 0.000004 g-4 : 0.000002 1 O s : 3.821089 s : 3.821089 pz : 1.511624 p : 4.743162 px : 1.699257 py : 1.532282 dz2 : 0.003878 d : 0.017232 dxz : 0.002664 dyz : 0.005913 dx2y2 : 0.003020 dxy : 0.001756 f0 : 0.000353 f : 0.001391 f+1 : 0.000213 f-1 : 0.000256 f+2 : 0.000290 f-2 : 0.000117 f+3 : 0.000077 f-3 : 0.000085 2 H s : 0.576151 s : 0.576151 pz : 0.017222 p : 0.048442 px : 0.013987 py : 0.017233 3 N s : 3.568787 s : 3.568787 pz : 1.320135 p : 4.178147 px : 1.577719 py : 1.280293 dz2 : 0.022121 d : 0.092257 dxz : 0.016794 dyz : 0.020470 dx2y2 : 0.016035 dxy : 0.016837 f0 : 0.000717 f : 0.003126 f+1 : 0.000423 f-1 : 0.000255 f+2 : 0.000624 f-2 : 0.000275 f+3 : 0.000387 f-3 : 0.000445 4 N s : 3.569950 s : 3.569950 pz : 1.347819 p : 4.190999 px : 1.296821 py : 1.546359 dz2 : 0.020928 d : 0.092834 dxz : 0.020444 dyz : 0.017790 dx2y2 : 0.017890 dxy : 0.015782 f0 : 0.000531 f : 0.003089 f+1 : 0.000255 f-1 : 0.000504 f+2 : 0.000645 f-2 : 0.000410 f+3 : 0.000313 f-3 : 0.000431 5 N s : 3.574511 s : 3.574511 pz : 1.351748 p : 4.221239 px : 1.558236 py : 1.311256 dz2 : 0.020150 d : 0.092050 dxz : 0.016066 dyz : 0.022834 dx2y2 : 0.016304 dxy : 0.016696 f0 : 0.000375 f : 0.003252 f+1 : 0.000383 f-1 : 0.000599 f+2 : 0.000608 f-2 : 0.000521 f+3 : 0.000361 f-3 : 0.000404 6 N s : 3.576090 s : 3.576090 pz : 1.383509 p : 4.224763 px : 1.288946 py : 1.552309 dz2 : 0.020546 d : 0.094827 dxz : 0.023345 dyz : 0.015814 dx2y2 : 0.016544 dxy : 0.018579 f0 : 0.000330 f : 0.003285 f+1 : 0.000726 f-1 : 0.000360 f+2 : 0.000618 f-2 : 0.000460 f+3 : 0.000443 f-3 : 0.000348 7 C s : 3.005848 s : 3.005848 pz : 0.918597 p : 2.994593 px : 0.976563 py : 1.099433 dz2 : 0.007885 d : 0.042718 dxz : 0.010874 dyz : 0.010003 dx2y2 : 0.012002 dxy : 0.001954 8 C s : 2.919011 s : 2.919011 pz : 0.999803 p : 2.933227 px : 1.063797 py : 0.869628 dz2 : 0.004718 d : 0.049072 dxz : 0.011149 dyz : 0.012378 dx2y2 : 0.012058 dxy : 0.008770 9 C s : 2.937797 s : 2.937797 pz : 0.975753 p : 2.893603 px : 0.883128 py : 1.034723 dz2 : 0.007099 d : 0.050400 dxz : 0.014648 dyz : 0.010008 dx2y2 : 0.012143 dxy : 0.006502 10 C s : 2.940329 s : 2.940329 pz : 1.049468 p : 2.928387 px : 0.815608 py : 1.063311 dz2 : 0.012477 d : 0.049519 dxz : 0.009421 dyz : 0.004148 dx2y2 : 0.013971 dxy : 0.009502 11 C s : 2.924707 s : 2.924707 pz : 1.044696 p : 2.909158 px : 1.041303 py : 0.823158 dz2 : 0.011255 d : 0.049816 dxz : 0.006151 dyz : 0.007855 dx2y2 : 0.014476 dxy : 0.010079 12 C s : 3.026832 s : 3.026832 pz : 0.957837 p : 2.996737 px : 0.999901 py : 1.038998 dz2 : 0.010636 d : 0.042661 dxz : 0.007742 dyz : 0.007856 dx2y2 : 0.012344 dxy : 0.004083 13 C s : 2.927080 s : 2.927080 pz : 0.980472 p : 2.925920 px : 1.042390 py : 0.903058 dz2 : 0.008435 d : 0.050365 dxz : 0.008449 dyz : 0.014327 dx2y2 : 0.012564 dxy : 0.006590 14 C s : 2.915465 s : 2.915465 pz : 1.031450 p : 2.928170 px : 0.832500 py : 1.064220 dz2 : 0.006772 d : 0.049001 dxz : 0.009669 dyz : 0.009891 dx2y2 : 0.013400 dxy : 0.009269 15 C s : 3.029680 s : 3.029680 pz : 0.954771 p : 2.994721 px : 1.087280 py : 0.952669 dz2 : 0.008250 d : 0.042430 dxz : 0.007764 dyz : 0.010761 dx2y2 : 0.012644 dxy : 0.003012 16 C s : 3.005649 s : 3.005649 pz : 0.920903 p : 2.995150 px : 1.107354 py : 0.966893 dz2 : 0.007171 d : 0.041993 dxz : 0.010986 dyz : 0.010499 dx2y2 : 0.010870 dxy : 0.002466 17 C s : 2.962053 s : 2.962053 pz : 0.914042 p : 2.941777 px : 0.992371 py : 1.035364 dz2 : 0.008539 d : 0.050165 dxz : 0.013730 dyz : 0.010720 dx2y2 : 0.010804 dxy : 0.006372 18 C s : 3.018682 s : 3.018682 pz : 1.072380 p : 3.129391 px : 1.015323 py : 1.041688 dz2 : 0.006362 d : 0.037344 dxz : 0.005840 dyz : 0.007339 dx2y2 : 0.008960 dxy : 0.008843 19 C s : 2.964551 s : 2.964551 pz : 0.881527 p : 2.932397 px : 1.038524 py : 1.012346 dz2 : 0.011016 d : 0.050212 dxz : 0.007988 dyz : 0.014551 dx2y2 : 0.010870 dxy : 0.005788 20 H s : 0.847576 s : 0.847576 21 H s : 0.843637 s : 0.843637 22 H s : 0.851049 s : 0.851049 23 H s : 0.858285 s : 0.858285 24 H s : 0.863056 s : 0.863056 25 H s : 0.865048 s : 0.865048 26 H s : 0.848178 s : 0.848178 27 H s : 0.851501 s : 0.851501 28 H s : 0.860097 s : 0.860097 29 H s : 0.856760 s : 0.856760 30 H s : 0.848866 s : 0.848866 31 H s : 0.850270 s : 0.850270 32 H s : 0.854932 s : 0.854932 33 H s : 0.849040 s : 0.849040 34 H s : 0.850894 s : 0.850894 35 H s : 0.844835 s : 0.844835 36 H s : 0.851455 s : 0.851455 37 H s : 0.854622 s : 0.854622 38 H s : 0.822055 s : 0.822055 39 H s : 0.814699 s : 0.814699 40 H s : 0.846278 s : 0.846278 41 H s : 0.834970 s : 0.834970 42 H s : 0.825375 s : 0.825375 43 H s : 0.850809 s : 0.850809 44 H s : 0.830214 s : 0.830214 45 H s : 0.845550 s : 0.845550 46 H s : 0.826079 s : 0.826079 47 H s : 0.848411 s : 0.848411 48 H s : 0.832839 s : 0.832839 49 H s : 0.831323 s : 0.831323 SPIN 0 Cos : 0.022259 s : 0.022259 pz : 0.042254 p : 0.039900 px : -0.002552 py : 0.000198 dz2 : 0.707429 d : 2.795850 dxz : 0.677218 dyz : 0.721202 dx2y2 : 0.631392 dxy : 0.058610 f0 : 0.000024 f : 0.000455 f+1 : 0.000176 f-1 : 0.000078 f+2 : 0.000089 f-2 : 0.000007 f+3 : 0.000030 f-3 : 0.000052 g0 : 0.000002 g : 0.000023 g+1 : 0.000004 g-1 : 0.000005 g+2 : 0.000003 g-2 : 0.000005 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000002 g-4 : 0.000000 1 O s : 0.015620 s : 0.015620 pz : 0.156448 p : 0.452285 px : 0.215027 py : 0.080810 dz2 : 0.000694 d : 0.001872 dxz : 0.000117 dyz : 0.000864 dx2y2 : 0.000139 dxy : 0.000058 f0 : 0.000031 f : 0.000030 f+1 : -0.000008 f-1 : 0.000050 f+2 : -0.000019 f-2 : -0.000006 f+3 : -0.000008 f-3 : -0.000010 2 H s : 0.003749 s : 0.003749 pz : 0.000833 p : 0.003088 px : 0.001649 py : 0.000606 3 N s : 0.013408 s : 0.013408 pz : 0.008961 p : 0.114872 px : 0.100942 py : 0.004968 dz2 : 0.000015 d : 0.000071 dxz : 0.000302 dyz : 0.000034 dx2y2 : 0.000035 dxy : -0.000315 f0 : 0.000006 f : -0.000001 f+1 : -0.000000 f-1 : -0.000008 f+2 : 0.000011 f-2 : -0.000007 f+3 : 0.000023 f-3 : -0.000025 4 N s : 0.016032 s : 0.016032 pz : 0.017861 p : 0.117300 px : 0.007960 py : 0.091479 dz2 : 0.000130 d : 0.000173 dxz : -0.000080 dyz : 0.000462 dx2y2 : -0.000127 dxy : -0.000212 f0 : 0.000017 f : 0.000026 f+1 : -0.000008 f-1 : 0.000007 f+2 : 0.000012 f-2 : -0.000001 f+3 : -0.000022 f-3 : 0.000023 5 N s : 0.010833 s : 0.010833 pz : 0.017577 p : 0.126090 px : 0.103545 py : 0.004968 dz2 : 0.000017 d : 0.000206 dxz : 0.000343 dyz : -0.000079 dx2y2 : 0.000126 dxy : -0.000201 f0 : 0.000017 f : -0.000016 f+1 : -0.000018 f-1 : -0.000003 f+2 : -0.000010 f-2 : 0.000006 f+3 : 0.000020 f-3 : -0.000028 6 N s : 0.015768 s : 0.015768 pz : 0.017494 p : 0.138556 px : 0.002809 py : 0.118253 dz2 : 0.000051 d : 0.000435 dxz : -0.000056 dyz : 0.000622 dx2y2 : 0.000116 dxy : -0.000297 f0 : 0.000025 f : 0.000023 f+1 : -0.000001 f-1 : -0.000000 f+2 : 0.000004 f-2 : 0.000003 f+3 : -0.000031 f-3 : 0.000024 7 C s : -0.000116 s : -0.000116 pz : -0.002886 p : -0.001190 px : 0.001900 py : -0.000204 dz2 : 0.000452 d : 0.000801 dxz : 0.000020 dyz : 0.000026 dx2y2 : 0.000304 dxy : -0.000002 8 C s : 0.000498 s : 0.000498 pz : 0.000247 p : -0.001580 px : 0.000700 py : -0.002527 dz2 : 0.000054 d : 0.000837 dxz : 0.000266 dyz : 0.000027 dx2y2 : 0.000041 dxy : 0.000449 9 C s : -0.000454 s : -0.000454 pz : -0.002222 p : -0.000972 px : 0.001847 py : -0.000597 dz2 : 0.000019 d : 0.000950 dxz : 0.000025 dyz : 0.000368 dx2y2 : 0.000230 dxy : 0.000307 10 C s : -0.000663 s : -0.000663 pz : -0.000341 p : -0.003144 px : -0.002011 py : -0.000792 dz2 : 0.000021 d : 0.000938 dxz : 0.000036 dyz : 0.000021 dx2y2 : 0.000248 dxy : 0.000612 11 C s : 0.000930 s : 0.000930 pz : 0.001206 p : 0.000805 px : 0.001129 py : -0.001530 dz2 : 0.000002 d : 0.000601 dxz : 0.000041 dyz : 0.000020 dx2y2 : 0.000150 dxy : 0.000388 12 C s : 0.000391 s : 0.000391 pz : -0.001146 p : -0.001035 px : 0.001227 py : -0.001116 dz2 : 0.000205 d : 0.000739 dxz : 0.000037 dyz : 0.000074 dx2y2 : 0.000397 dxy : 0.000025 13 C s : 0.000353 s : 0.000353 pz : -0.001939 p : -0.002003 px : -0.000244 py : 0.000180 dz2 : 0.000018 d : 0.000742 dxz : 0.000261 dyz : 0.000028 dx2y2 : 0.000217 dxy : 0.000218 14 C s : 0.000448 s : 0.000448 pz : 0.000388 p : -0.001525 px : -0.002458 py : 0.000545 dz2 : 0.000035 d : 0.000627 dxz : 0.000043 dyz : 0.000079 dx2y2 : 0.000014 dxy : 0.000455 15 C s : -0.000063 s : -0.000063 pz : -0.002572 p : -0.001333 px : -0.000465 py : 0.001704 dz2 : 0.000325 d : 0.000842 dxz : 0.000047 dyz : 0.000050 dx2y2 : 0.000394 dxy : 0.000025 16 C s : 0.000137 s : 0.000137 pz : -0.003293 p : -0.001824 px : -0.000420 py : 0.001889 dz2 : 0.000471 d : 0.000906 dxz : 0.000033 dyz : 0.000046 dx2y2 : 0.000340 dxy : 0.000016 17 C s : -0.000984 s : -0.000984 pz : -0.001786 p : -0.002415 px : -0.000342 py : -0.000287 dz2 : 0.000017 d : 0.000872 dxz : 0.000079 dyz : 0.000503 dx2y2 : 0.000264 dxy : 0.000008 18 C s : 0.000438 s : 0.000438 pz : 0.000480 p : 0.002265 px : 0.000883 py : 0.000901 dz2 : 0.000002 d : -0.000006 dxz : -0.000018 dyz : -0.000014 dx2y2 : 0.000019 dxy : 0.000005 19 C s : -0.000744 s : -0.000744 pz : -0.002112 p : -0.002240 px : -0.000543 py : 0.000416 dz2 : 0.000077 d : 0.000845 dxz : 0.000437 dyz : 0.000048 dx2y2 : 0.000246 dxy : 0.000036 20 H s : 0.008370 s : 0.008370 21 H s : 0.000008 s : 0.000008 22 H s : 0.000124 s : 0.000124 23 H s : 0.005680 s : 0.005680 24 H s : 0.011156 s : 0.011156 25 H s : 0.000408 s : 0.000408 26 H s : -0.000240 s : -0.000240 27 H s : -0.000472 s : -0.000472 28 H s : 0.012385 s : 0.012385 29 H s : 0.000809 s : 0.000809 30 H s : -0.000028 s : -0.000028 31 H s : 0.005645 s : 0.005645 32 H s : 0.007589 s : 0.007589 33 H s : 0.000237 s : 0.000237 34 H s : -0.000056 s : -0.000056 35 H s : 0.006514 s : 0.006514 36 H s : 0.010166 s : 0.010166 37 H s : 0.000845 s : 0.000845 38 H s : 0.000694 s : 0.000694 39 H s : 0.002349 s : 0.002349 40 H s : 0.010926 s : 0.010926 41 H s : 0.001398 s : 0.001398 42 H s : 0.000801 s : 0.000801 43 H s : 0.008082 s : 0.008082 44 H s : 0.001308 s : 0.001308 45 H s : 0.010456 s : 0.010456 46 H s : 0.001160 s : 0.001160 47 H s : 0.008718 s : 0.008718 48 H s : 0.001063 s : 0.001063 49 H s : 0.001323 s : 0.001323 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Co: -0.267901 2.870839 1 O : -0.143437 0.449242 2 H : 0.193423 0.016148 3 N : -0.686836 0.132547 4 N : -0.678626 0.132374 5 N : -0.686292 0.140670 6 N : -0.675047 0.151968 7 C : -0.031982 0.000366 8 C : 0.061228 0.000179 9 C : 0.072440 0.002978 10 C : 0.066303 0.000081 11 C : 0.069860 0.001730 12 C : -0.035195 0.000006 13 C : 0.069076 0.000627 14 C : 0.065189 -0.000470 15 C : -0.029752 0.001039 16 C : -0.024510 0.000682 17 C : 0.052283 0.001270 18 C : -0.203806 0.001993 19 C : 0.051451 0.000771 20 H : 0.165270 0.006676 21 H : 0.161128 0.000021 22 H : 0.163848 0.000013 23 H : 0.159182 0.004720 24 H : 0.152837 0.008566 25 H : 0.152482 0.000833 26 H : 0.145839 -0.000146 27 H : 0.165514 -0.000329 28 H : 0.154350 0.009502 29 H : 0.155727 0.001149 30 H : 0.162509 0.000013 31 H : 0.164111 0.004551 32 H : 0.161231 0.006046 33 H : 0.159765 0.000515 34 H : 0.162753 0.000084 35 H : 0.165190 0.005290 36 H : 0.163362 0.008205 37 H : 0.161199 0.001077 38 H : 0.165679 0.000490 39 H : 0.165354 0.001747 40 H : 0.154984 0.008601 41 H : 0.149046 0.001189 42 H : 0.162682 0.000579 43 H : 0.149463 0.006486 44 H : 0.153635 0.001138 45 H : 0.154524 0.008357 46 H : 0.164212 0.000887 47 H : 0.149723 0.006971 48 H : 0.159588 0.000771 49 H : 0.156944 0.000957 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Cos : 6.327522 s : 6.327522 pz : 4.286137 p : 12.876126 px : 4.301789 py : 4.288200 dz2 : 1.460784 d : 8.050665 dxz : 1.475804 dyz : 1.449387 dx2y2 : 1.639902 dxy : 2.024788 f0 : 0.005277 f : 0.013484 f+1 : 0.002188 f-1 : 0.001734 f+2 : 0.001691 f-2 : 0.000224 f+3 : 0.001199 f-3 : 0.001171 g0 : 0.000044 g : 0.000104 g+1 : 0.000018 g-1 : 0.000017 g+2 : 0.000005 g-2 : 0.000005 g+3 : 0.000003 g-3 : 0.000004 g+4 : 0.000005 g-4 : 0.000003 1 O s : 3.463546 s : 3.463546 pz : 1.500855 p : 4.641423 px : 1.619866 py : 1.520702 dz2 : 0.012029 d : 0.035709 dxz : 0.005656 dyz : 0.011576 dx2y2 : 0.004438 dxy : 0.002010 f0 : 0.000878 f : 0.002758 f+1 : 0.000404 f-1 : 0.000518 f+2 : 0.000534 f-2 : 0.000200 f+3 : 0.000102 f-3 : 0.000122 2 H s : 0.642013 s : 0.642013 pz : 0.051560 p : 0.164564 px : 0.040479 py : 0.072525 3 N s : 3.211786 s : 3.211786 pz : 1.330890 p : 4.140804 px : 1.500632 py : 1.309282 dz2 : 0.075616 d : 0.312693 dxz : 0.052787 dyz : 0.076093 dx2y2 : 0.059637 dxy : 0.048559 f0 : 0.004109 f : 0.021552 f+1 : 0.003010 f-1 : 0.002796 f+2 : 0.003458 f-2 : 0.003053 f+3 : 0.002498 f-3 : 0.002628 4 N s : 3.210373 s : 3.210373 pz : 1.346723 p : 4.135171 px : 1.318290 py : 1.470158 dz2 : 0.067351 d : 0.311694 dxz : 0.074373 dyz : 0.060248 dx2y2 : 0.064903 dxy : 0.044819 f0 : 0.003606 f : 0.021388 f+1 : 0.002892 f-1 : 0.003035 f+2 : 0.003648 f-2 : 0.003068 f+3 : 0.002392 f-3 : 0.002747 5 N s : 3.207388 s : 3.207388 pz : 1.342009 p : 4.144205 px : 1.495281 py : 1.306915 dz2 : 0.062793 d : 0.312842 dxz : 0.055282 dyz : 0.086531 dx2y2 : 0.064162 dxy : 0.044073 f0 : 0.002989 f : 0.021857 f+1 : 0.002457 f-1 : 0.004193 f+2 : 0.003407 f-2 : 0.003806 f+3 : 0.002452 f-3 : 0.002554 6 N s : 3.198391 s : 3.198391 pz : 1.341128 p : 4.134753 px : 1.310128 py : 1.483497 dz2 : 0.063673 d : 0.319953 dxz : 0.089641 dyz : 0.055369 dx2y2 : 0.064015 dxy : 0.047255 f0 : 0.002864 f : 0.021950 f+1 : 0.004558 f-1 : 0.002442 f+2 : 0.003354 f-2 : 0.003611 f+3 : 0.002711 f-3 : 0.002409 7 C s : 2.876670 s : 2.876670 pz : 0.946775 p : 3.062300 px : 1.002576 py : 1.112949 dz2 : 0.017188 d : 0.093011 dxz : 0.020530 dyz : 0.024251 dx2y2 : 0.027132 dxy : 0.003911 8 C s : 2.833659 s : 2.833659 pz : 1.065046 p : 2.995222 px : 1.048696 py : 0.881480 dz2 : 0.009485 d : 0.109892 dxz : 0.026896 dyz : 0.026904 dx2y2 : 0.025960 dxy : 0.020647 9 C s : 2.832696 s : 2.832696 pz : 0.967289 p : 2.982910 px : 0.932803 py : 1.082818 dz2 : 0.016912 d : 0.111954 dxz : 0.030781 dyz : 0.022122 dx2y2 : 0.027647 dxy : 0.014493 10 C s : 2.832220 s : 2.832220 pz : 1.053279 p : 2.990819 px : 0.865616 py : 1.071924 dz2 : 0.029168 d : 0.110659 dxz : 0.021054 dyz : 0.008136 dx2y2 : 0.029063 dxy : 0.023238 11 C s : 2.833085 s : 2.833085 pz : 1.090409 p : 2.986235 px : 1.047436 py : 0.848390 dz2 : 0.023365 d : 0.110819 dxz : 0.014533 dyz : 0.019036 dx2y2 : 0.030002 dxy : 0.023884 12 C s : 2.876702 s : 2.876702 pz : 0.979487 p : 3.065824 px : 1.025332 py : 1.061005 dz2 : 0.025051 d : 0.092669 dxz : 0.014502 dyz : 0.016303 dx2y2 : 0.029010 dxy : 0.007802 13 C s : 2.830608 s : 2.830608 pz : 0.972539 p : 2.987776 px : 1.076852 py : 0.938384 dz2 : 0.020734 d : 0.112540 dxz : 0.018089 dyz : 0.029721 dx2y2 : 0.028820 dxy : 0.015175 14 C s : 2.834079 s : 2.834079 pz : 1.092232 p : 2.991353 px : 0.846226 py : 1.052895 dz2 : 0.013683 d : 0.109379 dxz : 0.022022 dyz : 0.022963 dx2y2 : 0.028458 dxy : 0.022254 15 C s : 2.876385 s : 2.876385 pz : 0.982344 p : 3.060953 px : 1.101050 py : 0.977559 dz2 : 0.019107 d : 0.092415 dxz : 0.017926 dyz : 0.020623 dx2y2 : 0.028548 dxy : 0.006211 16 C s : 2.872700 s : 2.872700 pz : 0.945386 p : 3.059845 px : 1.111020 py : 1.003440 dz2 : 0.015436 d : 0.091964 dxz : 0.026853 dyz : 0.020099 dx2y2 : 0.024604 dxy : 0.004972 17 C s : 2.840548 s : 2.840548 pz : 0.905911 p : 2.995587 px : 1.008275 py : 1.081401 dz2 : 0.019550 d : 0.111582 dxz : 0.028334 dyz : 0.024149 dx2y2 : 0.026740 dxy : 0.012809 18 C s : 2.892861 s : 2.892861 pz : 1.116471 p : 3.221767 px : 1.044633 py : 1.060662 dz2 : 0.015352 d : 0.089178 dxz : 0.012843 dyz : 0.016455 dx2y2 : 0.024375 dxy : 0.020153 19 C s : 2.838428 s : 2.838428 pz : 0.893604 p : 2.997963 px : 1.075354 py : 1.029006 dz2 : 0.024594 d : 0.112158 dxz : 0.017313 dyz : 0.031547 dx2y2 : 0.025845 dxy : 0.012858 20 H s : 0.834730 s : 0.834730 21 H s : 0.838872 s : 0.838872 22 H s : 0.836152 s : 0.836152 23 H s : 0.840818 s : 0.840818 24 H s : 0.847163 s : 0.847163 25 H s : 0.847518 s : 0.847518 26 H s : 0.854161 s : 0.854161 27 H s : 0.834486 s : 0.834486 28 H s : 0.845650 s : 0.845650 29 H s : 0.844273 s : 0.844273 30 H s : 0.837491 s : 0.837491 31 H s : 0.835889 s : 0.835889 32 H s : 0.838769 s : 0.838769 33 H s : 0.840235 s : 0.840235 34 H s : 0.837247 s : 0.837247 35 H s : 0.834810 s : 0.834810 36 H s : 0.836638 s : 0.836638 37 H s : 0.838801 s : 0.838801 38 H s : 0.834321 s : 0.834321 39 H s : 0.834646 s : 0.834646 40 H s : 0.845016 s : 0.845016 41 H s : 0.850954 s : 0.850954 42 H s : 0.837318 s : 0.837318 43 H s : 0.850537 s : 0.850537 44 H s : 0.846365 s : 0.846365 45 H s : 0.845476 s : 0.845476 46 H s : 0.835788 s : 0.835788 47 H s : 0.850277 s : 0.850277 48 H s : 0.840412 s : 0.840412 49 H s : 0.843056 s : 0.843056 SPIN 0 Cos : 0.001164 s : 0.001164 pz : 0.060975 p : 0.068823 px : -0.004058 py : 0.011906 dz2 : 0.700819 d : 2.799048 dxz : 0.679802 dyz : 0.719971 dx2y2 : 0.638083 dxy : 0.060374 f0 : 0.000420 f : 0.001780 f+1 : 0.000490 f-1 : 0.000202 f+2 : 0.000427 f-2 : 0.000025 f+3 : 0.000078 f-3 : 0.000137 g0 : 0.000004 g : 0.000024 g+1 : 0.000004 g-1 : 0.000004 g+2 : 0.000003 g-2 : 0.000005 g+3 : 0.000001 g-3 : 0.000001 g+4 : 0.000002 g-4 : 0.000000 1 O s : 0.015785 s : 0.015785 pz : 0.143267 p : 0.421577 px : 0.203532 py : 0.074778 dz2 : 0.003869 d : 0.011194 dxz : 0.002263 dyz : 0.004793 dx2y2 : 0.000322 dxy : -0.000053 f0 : 0.000371 f : 0.000686 f+1 : 0.000161 f-1 : 0.000156 f+2 : 0.000012 f-2 : -0.000006 f+3 : -0.000004 f-3 : -0.000005 2 H s : 0.004163 s : 0.004163 pz : 0.003940 p : 0.011985 px : 0.005668 py : 0.002377 3 N s : 0.015772 s : 0.015772 pz : 0.010629 p : 0.116266 px : 0.100442 py : 0.005196 dz2 : -0.000085 d : 0.000285 dxz : 0.001017 dyz : -0.000068 dx2y2 : 0.000224 dxy : -0.000804 f0 : 0.000057 f : 0.000225 f+1 : 0.000028 f-1 : 0.000020 f+2 : 0.000066 f-2 : -0.000015 f+3 : 0.000122 f-3 : -0.000054 4 N s : 0.014424 s : 0.014424 pz : 0.019262 p : 0.116948 px : 0.008844 py : 0.088842 dz2 : 0.000241 d : 0.000684 dxz : -0.000438 dyz : 0.001482 dx2y2 : -0.000168 dxy : -0.000433 f0 : 0.000037 f : 0.000318 f+1 : 0.000023 f-1 : 0.000095 f+2 : 0.000130 f-2 : -0.000005 f+3 : -0.000017 f-3 : 0.000054 5 N s : 0.014968 s : 0.014968 pz : 0.016463 p : 0.124918 px : 0.102879 py : 0.005576 dz2 : -0.000001 d : 0.000623 dxz : 0.001085 dyz : -0.000543 dx2y2 : 0.000469 dxy : -0.000387 f0 : 0.000013 f : 0.000161 f+1 : 0.000052 f-1 : 0.000001 f+2 : 0.000089 f-2 : 0.000006 f+3 : 0.000041 f-3 : -0.000041 6 N s : 0.014706 s : 0.014706 pz : 0.017152 p : 0.135575 px : 0.004886 py : 0.113537 dz2 : 0.000070 d : 0.001412 dxz : -0.000489 dyz : 0.001836 dx2y2 : 0.000671 dxy : -0.000676 f0 : 0.000017 f : 0.000275 f+1 : 0.000013 f-1 : 0.000108 f+2 : 0.000161 f-2 : -0.000011 f+3 : -0.000057 f-3 : 0.000043 7 C s : -0.000734 s : -0.000734 pz : -0.001799 p : -0.001025 px : 0.001065 py : -0.000291 dz2 : 0.000967 d : 0.002125 dxz : 0.000182 dyz : 0.000059 dx2y2 : 0.000913 dxy : 0.000004 8 C s : -0.000412 s : -0.000412 pz : 0.000036 p : -0.001625 px : 0.000351 py : -0.002012 dz2 : 0.000119 d : 0.002216 dxz : 0.000731 dyz : 0.000130 dx2y2 : 0.000091 dxy : 0.001146 9 C s : 0.000082 s : 0.000082 pz : -0.001927 p : 0.000492 px : 0.001821 py : 0.000598 dz2 : 0.000043 d : 0.002404 dxz : 0.000155 dyz : 0.000887 dx2y2 : 0.000549 dxy : 0.000770 10 C s : -0.000487 s : -0.000487 pz : -0.000426 p : -0.001868 px : -0.001241 py : -0.000200 dz2 : 0.000059 d : 0.002435 dxz : 0.000201 dyz : 0.000061 dx2y2 : 0.000543 dxy : 0.001571 11 C s : -0.000221 s : -0.000221 pz : 0.000746 p : 0.000256 px : 0.000522 py : -0.001012 dz2 : 0.000050 d : 0.001695 dxz : 0.000137 dyz : 0.000047 dx2y2 : 0.000335 dxy : 0.001125 12 C s : -0.000763 s : -0.000763 pz : -0.000596 p : -0.001197 px : 0.000377 py : -0.000978 dz2 : 0.000480 d : 0.001966 dxz : 0.000205 dyz : 0.000141 dx2y2 : 0.001034 dxy : 0.000107 13 C s : -0.000190 s : -0.000190 pz : -0.001791 p : -0.001143 px : 0.000203 py : 0.000446 dz2 : 0.000041 d : 0.001960 dxz : 0.000674 dyz : 0.000136 dx2y2 : 0.000534 dxy : 0.000575 14 C s : -0.000534 s : -0.000534 pz : 0.000040 p : -0.001679 px : -0.001986 py : 0.000267 dz2 : 0.000087 d : 0.001743 dxz : 0.000155 dyz : 0.000266 dx2y2 : 0.000069 dxy : 0.001166 15 C s : -0.000305 s : -0.000305 pz : -0.001741 p : -0.000779 px : -0.000472 py : 0.001434 dz2 : 0.000744 d : 0.002123 dxz : 0.000102 dyz : 0.000136 dx2y2 : 0.001082 dxy : 0.000059 16 C s : -0.000473 s : -0.000473 pz : -0.002216 p : -0.001159 px : -0.000488 py : 0.001545 dz2 : 0.001016 d : 0.002313 dxz : 0.000078 dyz : 0.000221 dx2y2 : 0.000946 dxy : 0.000051 17 C s : -0.000025 s : -0.000025 pz : -0.001368 p : -0.000841 px : -0.000295 py : 0.000821 dz2 : 0.000061 d : 0.002136 dxz : 0.000170 dyz : 0.001260 dx2y2 : 0.000605 dxy : 0.000040 18 C s : 0.000218 s : 0.000218 pz : 0.000129 p : 0.001799 px : 0.000891 py : 0.000779 dz2 : 0.000007 d : -0.000024 dxz : -0.000036 dyz : -0.000032 dx2y2 : 0.000019 dxy : 0.000017 19 C s : -0.000119 s : -0.000119 pz : -0.001679 p : -0.001238 px : 0.000263 py : 0.000178 dz2 : 0.000146 d : 0.002129 dxz : 0.001159 dyz : 0.000109 dx2y2 : 0.000617 dxy : 0.000099 20 H s : 0.006676 s : 0.006676 21 H s : 0.000021 s : 0.000021 22 H s : 0.000013 s : 0.000013 23 H s : 0.004720 s : 0.004720 24 H s : 0.008566 s : 0.008566 25 H s : 0.000833 s : 0.000833 26 H s : -0.000146 s : -0.000146 27 H s : -0.000329 s : -0.000329 28 H s : 0.009502 s : 0.009502 29 H s : 0.001149 s : 0.001149 30 H s : 0.000013 s : 0.000013 31 H s : 0.004551 s : 0.004551 32 H s : 0.006046 s : 0.006046 33 H s : 0.000515 s : 0.000515 34 H s : 0.000084 s : 0.000084 35 H s : 0.005290 s : 0.005290 36 H s : 0.008205 s : 0.008205 37 H s : 0.001077 s : 0.001077 38 H s : 0.000490 s : 0.000490 39 H s : 0.001747 s : 0.001747 40 H s : 0.008601 s : 0.008601 41 H s : 0.001189 s : 0.001189 42 H s : 0.000579 s : 0.000579 43 H s : 0.006486 s : 0.006486 44 H s : 0.001138 s : 0.001138 45 H s : 0.008357 s : 0.008357 46 H s : 0.000887 s : 0.000887 47 H s : 0.006971 s : 0.006971 48 H s : 0.000771 s : 0.000771 49 H s : 0.000957 s : 0.000957 ***************************** * 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 26.2580 27.0000 0.7420 5.6550 3.5241 2.1309 1 O 8.5829 8.0000 -0.5829 2.1242 2.0284 0.0958 2 H 0.6246 1.0000 0.3754 0.8796 0.8796 0.0000 3 N 7.8423 7.0000 -0.8423 3.4662 3.4484 0.0179 4 N 7.8569 7.0000 -0.8569 3.5063 3.4880 0.0183 5 N 7.8911 7.0000 -0.8911 3.5292 3.5092 0.0200 6 N 7.8990 7.0000 -0.8990 3.6064 3.5827 0.0237 7 C 6.0432 6.0000 -0.0432 3.8504 3.8504 0.0000 8 C 5.9013 6.0000 0.0987 3.9907 3.9907 0.0000 9 C 5.8818 6.0000 0.1182 3.9517 3.9517 0.0001 10 C 5.9182 6.0000 0.0818 3.9782 3.9781 0.0000 11 C 5.8837 6.0000 0.1163 3.9580 3.9579 0.0000 12 C 6.0662 6.0000 -0.0662 3.8491 3.8491 0.0000 13 C 5.9034 6.0000 0.0966 3.9574 3.9573 0.0000 14 C 5.8926 6.0000 0.1074 3.9705 3.9705 0.0000 15 C 6.0668 6.0000 -0.0668 3.8531 3.8531 0.0000 16 C 6.0428 6.0000 -0.0428 3.8347 3.8347 0.0000 17 C 5.9540 6.0000 0.0460 3.9763 3.9762 0.0000 18 C 6.1854 6.0000 -0.1854 4.1365 4.1365 0.0000 19 C 5.9472 6.0000 0.0528 3.9538 3.9538 0.0000 20 H 0.8476 1.0000 0.1524 0.9532 0.9532 0.0001 21 H 0.8436 1.0000 0.1564 0.9667 0.9667 0.0000 22 H 0.8510 1.0000 0.1490 0.9645 0.9645 0.0000 23 H 0.8583 1.0000 0.1417 0.9567 0.9567 0.0000 24 H 0.8631 1.0000 0.1369 0.9552 0.9550 0.0001 25 H 0.8650 1.0000 0.1350 0.9718 0.9718 0.0000 26 H 0.8482 1.0000 0.1518 0.9547 0.9547 0.0000 27 H 0.8515 1.0000 0.1485 0.9434 0.9434 0.0000 28 H 0.8601 1.0000 0.1399 0.9533 0.9531 0.0002 29 H 0.8568 1.0000 0.1432 0.9611 0.9611 0.0000 30 H 0.8489 1.0000 0.1511 0.9672 0.9672 -0.0000 31 H 0.8503 1.0000 0.1497 0.9562 0.9562 0.0000 32 H 0.8549 1.0000 0.1451 0.9544 0.9544 0.0001 33 H 0.8490 1.0000 0.1510 0.9652 0.9652 0.0000 34 H 0.8509 1.0000 0.1491 0.9666 0.9666 0.0000 35 H 0.8448 1.0000 0.1552 0.9511 0.9511 0.0000 36 H 0.8515 1.0000 0.1485 0.9504 0.9503 0.0001 37 H 0.8546 1.0000 0.1454 0.9634 0.9634 0.0000 38 H 0.8221 1.0000 0.1779 0.9581 0.9581 0.0000 39 H 0.8147 1.0000 0.1853 0.9589 0.9589 0.0000 40 H 0.8463 1.0000 0.1537 0.9503 0.9501 0.0001 41 H 0.8350 1.0000 0.1650 0.9684 0.9684 0.0000 42 H 0.8254 1.0000 0.1746 0.9521 0.9521 0.0000 43 H 0.8508 1.0000 0.1492 0.9514 0.9514 0.0001 44 H 0.8302 1.0000 0.1698 0.9724 0.9724 0.0000 45 H 0.8455 1.0000 0.1545 0.9507 0.9506 0.0001 46 H 0.8261 1.0000 0.1739 0.9517 0.9517 0.0000 47 H 0.8484 1.0000 0.1516 0.9456 0.9456 0.0001 48 H 0.8328 1.0000 0.1672 0.9567 0.9567 0.0000 49 H 0.8313 1.0000 0.1687 0.9625 0.9625 0.0000 Mayer bond orders larger than 0.1 B( 0-Co, 1-O ) : 1.1699 B( 0-Co, 3-N ) : 0.3461 B( 0-Co, 4-N ) : 0.3888 B( 0-Co, 5-N ) : 0.3444 B( 0-Co, 6-N ) : 0.4308 B( 1-O , 2-H ) : 0.8374 B( 3-N , 11-C ) : 0.9883 B( 3-N , 12-C ) : 1.0228 B( 3-N , 19-C ) : 0.9566 B( 4-N , 14-C ) : 0.9783 B( 4-N , 15-C ) : 1.0286 B( 4-N , 17-C ) : 0.9603 B( 5-N , 7-C ) : 1.0190 B( 5-N , 8-C ) : 0.9892 B( 5-N , 13-C ) : 0.9696 B( 6-N , 9-C ) : 0.9972 B( 6-N , 10-C ) : 0.9765 B( 6-N , 16-C ) : 0.9984 B( 7-C , 47-H ) : 0.9051 B( 7-C , 48-H ) : 0.9055 B( 7-C , 49-H ) : 0.9025 B( 8-C , 9-C ) : 1.1612 B( 8-C , 34-H ) : 0.8708 B( 8-C , 35-H ) : 0.8654 B( 9-C , 36-H ) : 0.8702 B( 9-C , 37-H ) : 0.8517 B( 10-C , 11-C ) : 1.1596 B( 10-C , 20-H ) : 0.8696 B( 10-C , 21-H ) : 0.8706 B( 11-C , 22-H ) : 0.8545 B( 11-C , 23-H ) : 0.8708 B( 12-C , 41-H ) : 0.9047 B( 12-C , 42-H ) : 0.9009 B( 12-C , 43-H ) : 0.9061 B( 13-C , 14-C ) : 1.1581 B( 13-C , 32-H ) : 0.8612 B( 13-C , 33-H ) : 0.8631 B( 14-C , 30-H ) : 0.8699 B( 14-C , 31-H ) : 0.8598 B( 15-C , 44-H ) : 0.9037 B( 15-C , 45-H ) : 0.9057 B( 15-C , 46-H ) : 0.8950 B( 16-C , 38-H ) : 0.8935 B( 16-C , 39-H ) : 0.8884 B( 16-C , 40-H ) : 0.8966 B( 17-C , 18-C ) : 1.1486 B( 17-C , 28-H ) : 0.8701 B( 17-C , 29-H ) : 0.8708 B( 18-C , 19-C ) : 1.1423 B( 18-C , 26-H ) : 0.9038 B( 18-C , 27-H ) : 0.8820 B( 19-C , 24-H ) : 0.8725 B( 19-C , 25-H ) : 0.8766 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 28 sec Total time .... 28.693 sec Sum of individual times .... 27.050 sec ( 94.3%) Fock matrix formation .... 23.884 sec ( 83.2%) Split-RI-J .... 2.018 sec ( 8.4% of F) Chain of spheres X .... 18.333 sec ( 76.8% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.016 sec ( 8.4% of F) Basis function eval. .... 0.197 sec ( 9.8% of XC) Density eval. .... 0.431 sec ( 21.4% of XC) XC-Functional eval. .... 0.024 sec ( 1.2% of XC) XC-Potential eval. .... 0.624 sec ( 31.0% of XC) Diagonalization .... 0.107 sec ( 0.4%) Density matrix formation .... 0.066 sec ( 0.2%) Population analysis .... 0.169 sec ( 0.6%) Initial guess .... 0.223 sec ( 0.8%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.117 sec ( 0.4%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.109 sec ( 0.4%) Grid generation .... 2.492 sec ( 8.7%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2188.669480033132 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 029_Freq_OH.gbw Electron density file ... 029_Freq_OH.scfp.tmp The origin for moment calculation is the CENTER OF MASS = ( 0.088423, 0.027523 -1.061471) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: -1.25180 -1.76898 5.21702 Nuclear contribution : 1.11173 1.98529 -6.19021 ----------------------------------------- Total Dipole Moment : -0.14007 0.21630 -0.97318 ----------------------------------------- Magnitude (a.u.) : 1.00673 Magnitude (Debye) : 2.55889 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.014879 0.013696 0.009942 Rotational constants in MHz : 446.048746 410.593201 298.045656 Dipole components along the rotational axes: x,y,z [a.u.] : 0.030427 0.348571 -0.943964 x,y,z [Debye]: 0.077339 0.885997 -2.399367 ************************************************************ * 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 ... 50 Basis set dimensions ... 467 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 ( 1.1 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 133.8 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.0 sec) Transforming the overlap derivative matrices ... done ( 0.3 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 20.7 sec) Making the Q(x) pseudodensities ... done ( 0.8 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.4 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 83.9 sec) Exchange-correlation integral derivatives ... done ( 146.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.0 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 127.4 sec) XC Response fock operator R(S(x)) ... done ( 60.9 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.0 sec) Transforming and finalizing RHSs ... done ( 6.8 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.082519306669 CP-SCF ITERATION 2: 0.005540182433 CP-SCF ITERATION 3: 0.005384135136 CP-SCF ITERATION 4: 0.001441012919 CP-SCF ITERATION 5: 0.000460285830 CP-SCF ITERATION 6: 0.000157418876 CP-SCF ITERATION 7: 0.000051945231 CP-SCF ITERATION 8: 0.000017997394 CP-SCF ITERATION 9: 0.000006452029 CP-SCF ITERATION 10: 0.000002441958 CP-SCF ITERATION 11: 0.000000507449 CP-SCF ITERATION 12: 0.000000120502 CP-SCF ITERATION 13: 0.000000041336 CP-SCF ITERATION 14: 0.000000010004 CP-SCF ITERATION 15: 0.000000009832 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.007249410664 CP-SCF ITERATION 2: 0.000301200602 CP-SCF ITERATION 3: 0.000024706440 CP-SCF ITERATION 4: 0.000007579683 CP-SCF ITERATION 5: 0.000006557342 CP-SCF ITERATION 6: 0.000002074201 CP-SCF ITERATION 7: 0.000000861213 CP-SCF ITERATION 8: 0.000000311120 CP-SCF ITERATION 9: 0.000000085473 CP-SCF ITERATION 10: 0.000000020014 CP-SCF ITERATION 11: 0.000000070740 CP-SCF ITERATION 12: 0.000000032073 CP-SCF ITERATION 13: 0.000000024530 CP-SCF ITERATION 14: 0.000000185978 CP-SCF ITERATION 15: 0.000000014429 CP-SCF ITERATION 16: 0.000000009626 ... done ( 2231.4 sec) Forming perturbed density Hessian contributions ... done ( 2.8 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 ( 2.1 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 349.8 sec) Exchange-correlation Hessian ... done ( 66.2 sec) Dipol derivatives ... done ( 7.0 sec) Total SCF Hessian time: 0 days 0 hours 54 min 26 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2210.3 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: 45.58 cm**-1 7: 70.93 cm**-1 8: 96.32 cm**-1 9: 123.42 cm**-1 10: 130.56 cm**-1 11: 150.39 cm**-1 12: 156.08 cm**-1 13: 169.72 cm**-1 14: 177.11 cm**-1 15: 189.66 cm**-1 16: 202.16 cm**-1 17: 213.32 cm**-1 18: 218.63 cm**-1 19: 233.68 cm**-1 20: 238.07 cm**-1 21: 243.25 cm**-1 22: 251.38 cm**-1 23: 253.70 cm**-1 24: 266.06 cm**-1 25: 269.77 cm**-1 26: 302.32 cm**-1 27: 333.38 cm**-1 28: 344.25 cm**-1 29: 369.10 cm**-1 30: 378.14 cm**-1 31: 395.10 cm**-1 32: 414.57 cm**-1 33: 420.29 cm**-1 34: 427.12 cm**-1 35: 445.53 cm**-1 36: 471.75 cm**-1 37: 477.92 cm**-1 38: 487.46 cm**-1 39: 488.78 cm**-1 40: 528.87 cm**-1 41: 541.43 cm**-1 42: 576.15 cm**-1 43: 586.09 cm**-1 44: 600.59 cm**-1 45: 707.63 cm**-1 46: 734.30 cm**-1 47: 754.15 cm**-1 48: 798.57 cm**-1 49: 802.37 cm**-1 50: 878.13 cm**-1 51: 880.67 cm**-1 52: 920.42 cm**-1 53: 923.98 cm**-1 54: 933.42 cm**-1 55: 954.65 cm**-1 56: 974.90 cm**-1 57: 978.27 cm**-1 58: 994.75 cm**-1 59: 1009.08 cm**-1 60: 1016.59 cm**-1 61: 1024.30 cm**-1 62: 1042.47 cm**-1 63: 1053.06 cm**-1 64: 1066.10 cm**-1 65: 1070.89 cm**-1 66: 1084.90 cm**-1 67: 1097.34 cm**-1 68: 1103.93 cm**-1 69: 1118.54 cm**-1 70: 1136.42 cm**-1 71: 1142.61 cm**-1 72: 1147.91 cm**-1 73: 1159.60 cm**-1 74: 1162.53 cm**-1 75: 1169.79 cm**-1 76: 1209.58 cm**-1 77: 1216.46 cm**-1 78: 1228.61 cm**-1 79: 1233.46 cm**-1 80: 1261.43 cm**-1 81: 1266.75 cm**-1 82: 1276.23 cm**-1 83: 1281.19 cm**-1 84: 1293.11 cm**-1 85: 1308.20 cm**-1 86: 1312.83 cm**-1 87: 1313.95 cm**-1 88: 1335.67 cm**-1 89: 1355.85 cm**-1 90: 1363.87 cm**-1 91: 1366.31 cm**-1 92: 1372.15 cm**-1 93: 1400.07 cm**-1 94: 1404.27 cm**-1 95: 1411.68 cm**-1 96: 1414.75 cm**-1 97: 1417.14 cm**-1 98: 1421.31 cm**-1 99: 1422.80 cm**-1 100: 1423.19 cm**-1 101: 1428.15 cm**-1 102: 1429.28 cm**-1 103: 1432.77 cm**-1 104: 1434.12 cm**-1 105: 1438.40 cm**-1 106: 1439.76 cm**-1 107: 1442.85 cm**-1 108: 1444.10 cm**-1 109: 1447.69 cm**-1 110: 1449.46 cm**-1 111: 1451.68 cm**-1 112: 1452.83 cm**-1 113: 1454.13 cm**-1 114: 1455.55 cm**-1 115: 1460.29 cm**-1 116: 1461.54 cm**-1 117: 1463.99 cm**-1 118: 1470.23 cm**-1 119: 3026.20 cm**-1 120: 3028.02 cm**-1 121: 3028.39 cm**-1 122: 3029.65 cm**-1 123: 3031.14 cm**-1 124: 3038.36 cm**-1 125: 3041.02 cm**-1 126: 3043.82 cm**-1 127: 3046.57 cm**-1 128: 3059.63 cm**-1 129: 3062.82 cm**-1 130: 3067.27 cm**-1 131: 3068.99 cm**-1 132: 3096.02 cm**-1 133: 3102.02 cm**-1 134: 3108.46 cm**-1 135: 3109.52 cm**-1 136: 3115.68 cm**-1 137: 3123.93 cm**-1 138: 3133.89 cm**-1 139: 3134.07 cm**-1 140: 3135.44 cm**-1 141: 3138.04 cm**-1 142: 3138.56 cm**-1 143: 3142.60 cm**-1 144: 3150.94 cm**-1 145: 3181.54 cm**-1 146: 3184.74 cm**-1 147: 3190.26 cm**-1 148: 3192.90 cm**-1 149: 3796.13 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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0.000389 133 -0.000096 0.002435 0.015193 -0.001348 0.037084 -0.000018 134 0.000827 -0.011788 -0.068377 0.006512 -0.181098 0.000037 135 0.000675 -0.001215 -0.002657 0.000407 -0.010738 0.000140 136 -0.002699 0.007527 0.029335 -0.003157 0.085290 0.000545 137 0.001033 -0.003166 -0.012870 0.001384 -0.037188 0.000286 138 -0.002973 -0.009413 -0.097836 0.007794 -0.223206 0.000687 139 -0.000847 -0.003594 -0.033649 0.002733 -0.078252 0.000503 140 0.004420 0.015152 0.151424 -0.012160 0.348224 -0.001720 141 0.024253 -0.022397 0.002219 -0.002050 0.002385 -0.000730 142 0.002979 0.007610 -0.000338 -0.001219 0.000004 0.000003 143 0.007577 -0.008895 0.000829 -0.000461 0.000833 0.000363 144 0.005469 0.156786 -0.009481 -0.017654 -0.004713 0.000140 145 -0.017340 -0.437278 0.026418 0.049684 0.013125 -0.000179 146 0.016435 0.442737 -0.026740 -0.049688 -0.013244 0.000308 147 0.005837 -0.088288 0.005686 0.007391 0.003315 0.000124 148 0.049562 -0.674962 0.043722 0.055379 0.026052 -0.000111 149 0.021485 -0.296778 0.019240 0.024606 0.011527 0.000071 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 45.58 0.448297 ( -0.565208 0.189748 0.304683) 7: 70.93 103.953581 ( -9.658927 3.013690 1.255544) 8: 96.32 5.416824 ( 1.987605 -0.903284 -0.806431) 9: 123.42 9.061323 ( 2.768014 -0.231119 1.160176) 10: 130.56 0.976225 ( 0.810762 -0.509545 0.243422) 11: 150.39 61.420397 ( -7.669291 1.502321 0.587705) 12: 156.08 14.555627 ( -3.615293 0.189084 -1.203964) 13: 169.72 2.140861 ( 1.060831 -0.049615 1.006497) 14: 177.11 1.418814 ( -0.868247 -0.545774 -0.605881) 15: 189.66 1.601927 ( 1.084748 -0.343301 0.554430) 16: 202.16 2.190764 ( 0.559772 -0.498618 -1.276244) 17: 213.32 1.151208 ( 0.398873 -0.004992 -0.996034) 18: 218.63 0.494208 ( 0.306382 -0.621146 -0.120479) 19: 233.68 0.401816 ( -0.485599 0.362666 0.185697) 20: 238.07 3.181015 ( -1.702366 -0.518777 0.117624) 21: 243.25 5.504867 ( -1.856912 -1.419586 -0.203764) 22: 251.38 4.188074 ( 2.009096 0.088105 0.379266) 23: 253.70 3.507797 ( -1.161278 1.453096 -0.218501) 24: 266.06 9.109099 ( 1.379133 -2.181547 -1.564590) 25: 269.77 8.238815 ( 1.958457 -2.034857 -0.512464) 26: 302.32 5.223737 ( -2.271165 0.138413 0.215380) 27: 333.38 3.031837 ( 0.885137 1.490503 0.163620) 28: 344.25 0.463805 ( -0.516457 0.317670 0.310101) 29: 369.10 1.508012 ( -0.181817 -1.206544 0.138588) 30: 378.14 0.414067 ( -0.229540 0.101677 -0.592486) 31: 395.10 1.503134 ( -1.208709 0.001875 0.205311) 32: 414.57 0.951132 ( -0.051226 0.747125 0.624750) 33: 420.29 4.399144 ( -2.006940 -0.162243 0.587378) 34: 427.12 0.602314 ( -0.743633 0.092614 0.201857) 35: 445.53 2.710561 ( 0.341893 1.577319 -0.325166) 36: 471.75 3.803431 ( -0.891578 1.310885 -1.135826) 37: 477.92 3.714535 ( -1.901754 -0.303879 0.074319) 38: 487.46 5.883064 ( 2.006052 -1.059870 -0.857609) 39: 488.78 1.826956 ( -0.167464 1.340187 -0.053008) 40: 528.87 12.935760 ( 0.742375 0.644198 3.459718) 41: 541.43 363.087042 ( 1.063395 6.410132 -17.912745) 42: 576.15 2.500448 ( 1.566628 0.096176 -0.192030) 43: 586.09 2.340592 ( -0.606245 -1.020889 0.964803) 44: 600.59 7.566329 ( 0.180336 1.203362 -2.466927) 45: 707.63 37.109521 ( -0.672522 -2.103594 -5.677334) 46: 734.30 19.491259 ( 3.191700 2.949429 -0.777932) 47: 754.15 6.665787 ( -1.249025 2.137495 -0.732693) 48: 798.57 25.235877 ( -4.095792 2.732467 -0.996990) 49: 802.37 10.067643 ( 1.443980 2.615565 -1.068356) 50: 878.13 2.681592 ( 0.585837 -1.528285 -0.052255) 51: 880.67 4.560755 ( 1.758099 -1.143707 -0.402214) 52: 920.42 8.779191 ( 1.695733 -2.366832 -0.549353) 53: 923.98 3.787613 ( -1.829781 -0.519061 -0.412421) 54: 933.42 12.552564 ( 3.102265 1.455946 0.899299) 55: 954.65 11.665113 ( -1.718328 -2.789396 -0.965262) 56: 974.90 18.185971 ( -3.534725 -1.317542 1.988912) 57: 978.27 36.915223 ( 2.918810 5.280844 -0.713061) 58: 994.75 11.661866 ( 3.320503 0.064672 0.794948) 59: 1009.08 5.128220 ( -1.600566 -0.410355 1.548553) 60: 1016.59 42.630790 ( -5.799245 -2.205995 2.033012) 61: 1024.30 55.928146 ( 2.262079 -6.969701 1.494797) 62: 1042.47 5.872383 ( 1.802184 1.615456 -0.121729) 63: 1053.06 41.634845 ( -6.331515 1.224072 0.220029) 64: 1066.10 23.129919 ( -0.389809 0.485318 -4.768903) 65: 1070.89 17.222246 ( 0.353002 3.817062 -1.589867) 66: 1084.90 3.747554 ( -0.618613 1.279263 1.314671) 67: 1097.34 19.593938 ( 2.396328 -3.280111 -1.758529) 68: 1103.93 44.152229 ( -1.391874 -2.481157 -6.004896) 69: 1118.54 4.373010 ( 1.257290 -1.609396 0.449529) 70: 1136.42 1.906129 ( 0.808357 0.622999 -0.929817) 71: 1142.61 7.531702 ( 2.420247 -1.242418 0.361258) 72: 1147.91 7.373911 ( 0.115524 0.315548 2.694623) 73: 1159.60 16.074168 ( -3.083275 -2.562506 -0.033904) 74: 1162.53 6.037536 ( -0.615288 1.640633 -1.722580) 75: 1169.79 3.148544 ( -0.846201 1.014535 1.184570) 76: 1209.58 9.885341 ( 0.846667 0.181102 3.022532) 77: 1216.46 14.141615 ( 2.354115 -2.928419 -0.155300) 78: 1228.61 11.065111 ( 0.276835 3.052913 1.291586) 79: 1233.46 1.540839 ( -0.188937 0.882049 0.852720) 80: 1261.43 4.666436 ( 1.667282 -1.372059 0.063710) 81: 1266.75 1.384853 ( -1.098267 0.383127 -0.178539) 82: 1276.23 1.574383 ( -0.889677 0.356557 -0.809768) 83: 1281.19 3.675303 ( 1.043115 1.227391 1.039579) 84: 1293.11 21.514871 ( 0.973795 -0.199233 -4.530662) 85: 1308.20 7.368396 ( 0.628286 0.807160 -2.514388) 86: 1312.83 1.062836 ( 0.427611 0.087091 0.934023) 87: 1313.95 18.951039 ( 0.579330 0.275380 -4.305761) 88: 1335.67 1.921983 ( -0.855663 -1.021170 -0.383452) 89: 1355.85 0.855220 ( 0.648576 -0.124389 -0.647377) 90: 1363.87 0.044701 ( 0.067770 -0.182231 0.083070) 91: 1366.31 0.577559 ( -0.647842 0.142022 -0.371066) 92: 1372.15 0.736400 ( 0.323045 -0.761950 -0.226878) 93: 1400.07 4.216860 ( 1.967413 0.504673 -0.302411) 94: 1404.27 2.461698 ( 1.202718 0.172502 0.992679) 95: 1411.68 2.037414 ( -0.250777 0.454801 -1.329542) 96: 1414.75 42.553614 ( -3.905763 -4.405898 2.808325) 97: 1417.14 27.914797 ( 3.966294 -3.487179 0.151318) 98: 1421.31 8.467323 ( 0.698388 1.323008 2.495842) 99: 1422.80 10.426340 ( -2.112204 1.083199 -2.188975) 100: 1423.19 18.989910 ( -3.913491 -1.691127 -0.902547) 101: 1428.15 0.832957 ( 0.001319 0.835319 -0.367692) 102: 1429.28 18.755179 ( -0.161620 -3.760322 -2.142204) 103: 1432.77 1.489799 ( 0.322849 -1.161104 0.193403) 104: 1434.12 1.550735 ( 0.677307 0.676224 0.796687) 105: 1438.40 9.687597 ( 0.877763 -0.445584 -2.952725) 106: 1439.76 8.885107 ( -0.133873 0.457891 2.942367) 107: 1442.85 2.945953 ( -0.209396 -0.942304 -1.419215) 108: 1444.10 17.901509 ( -1.915804 -0.477290 -3.742111) 109: 1447.69 52.635854 ( -6.114167 3.699991 -1.250156) 110: 1449.46 13.296975 ( -3.114704 1.843207 0.445180) 111: 1451.68 40.075745 ( -1.584379 -6.112896 0.444958) 112: 1452.83 26.415940 ( 2.297053 1.827422 -4.219006) 113: 1454.13 31.151173 ( 5.301878 1.585937 0.725302) 114: 1455.55 10.265617 ( -1.813996 -0.288662 -2.625206) 115: 1460.29 12.285259 ( 0.583588 -3.420602 -0.494130) 116: 1461.54 55.229881 ( 0.390249 -3.555940 -6.514052) 117: 1463.99 3.517218 ( -0.856454 -0.521229 1.584937) 118: 1470.23 19.729549 ( -0.111323 -0.083023 -4.439624) 119: 3026.20 19.861002 ( -4.135459 -1.061794 -1.277332) 120: 3028.02 22.709237 ( 4.499191 0.070373 -1.568938) 121: 3028.39 18.460482 ( 2.497660 -2.441277 2.502467) 122: 3029.65 22.567712 ( -0.132854 -4.404296 -1.775455) 123: 3031.14 22.325362 ( 3.844499 0.162211 -2.742057) 124: 3038.36 13.019544 ( 2.031513 2.719219 -1.224070) 125: 3041.02 23.758582 ( 3.998089 -2.724559 0.592153) 126: 3043.82 1.247309 ( 0.114367 -0.686524 -0.873449) 127: 3046.57 18.407724 ( -1.928455 0.158130 -3.829332) 128: 3059.63 17.201352 ( -2.711615 2.380379 2.045065) 129: 3062.82 14.736056 ( -2.218688 -2.713244 -1.565818) 130: 3067.27 17.254476 ( -3.170642 2.444954 -1.106211) 131: 3068.99 6.826110 ( -1.103809 -2.187010 0.908131) 132: 3096.02 6.508766 ( -1.317439 -2.166294 -0.283356) 133: 3102.02 7.450376 ( 0.562846 2.657319 -0.268773) 134: 3108.46 1.388403 ( -0.417040 0.809591 0.747692) 135: 3109.52 7.912575 ( -2.727765 0.312909 0.611523) 136: 3115.68 2.098191 ( 1.033947 -0.129952 -1.006110) 137: 3123.93 17.341665 ( 2.283714 2.985991 1.791695) 138: 3133.89 1.611146 ( -0.565505 -0.215742 1.115709) 139: 3134.07 7.195215 ( 1.295382 -0.937001 2.153887) 140: 3135.44 1.927556 ( -0.872235 -0.624974 0.881005) 141: 3138.04 3.525288 ( -0.029603 1.710079 -0.774623) 142: 3138.56 6.982982 ( -0.713879 0.606475 2.470940) 143: 3142.60 6.348552 ( 0.197057 -0.095235 2.510110) 144: 3150.94 2.976030 ( 0.489340 -0.573996 -1.551485) 145: 3181.54 4.445959 ( -0.118268 2.088111 0.267890) 146: 3184.74 6.264495 ( 1.309036 -2.125618 0.180739) 147: 3190.26 2.327061 ( -1.521370 -0.019631 0.110038) 148: 3192.90 4.534771 ( 1.800759 1.133321 0.087297) 149: 3796.13 413.743575 ( -2.254803 -9.331811 -17.932561) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 144 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 318.35 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. 45.58 E(vib) ... 0.53 freq. 70.93 E(vib) ... 0.50 freq. 96.32 E(vib) ... 0.47 freq. 123.42 E(vib) ... 0.43 freq. 130.56 E(vib) ... 0.43 freq. 150.39 E(vib) ... 0.40 freq. 156.08 E(vib) ... 0.40 freq. 169.72 E(vib) ... 0.38 freq. 177.11 E(vib) ... 0.37 freq. 189.66 E(vib) ... 0.36 freq. 202.16 E(vib) ... 0.35 freq. 213.32 E(vib) ... 0.34 freq. 218.63 E(vib) ... 0.33 freq. 233.68 E(vib) ... 0.32 freq. 238.07 E(vib) ... 0.32 freq. 243.25 E(vib) ... 0.31 freq. 251.38 E(vib) ... 0.30 freq. 253.70 E(vib) ... 0.30 freq. 266.06 E(vib) ... 0.29 freq. 269.77 E(vib) ... 0.29 freq. 302.32 E(vib) ... 0.26 freq. 333.38 E(vib) ... 0.24 freq. 344.25 E(vib) ... 0.23 freq. 369.10 E(vib) ... 0.21 freq. 378.14 E(vib) ... 0.21 freq. 395.10 E(vib) ... 0.20 freq. 414.57 E(vib) ... 0.19 freq. 420.29 E(vib) ... 0.18 freq. 427.12 E(vib) ... 0.18 freq. 445.53 E(vib) ... 0.17 freq. 471.75 E(vib) ... 0.15 freq. 477.92 E(vib) ... 0.15 freq. 487.46 E(vib) ... 0.15 freq. 488.78 E(vib) ... 0.15 freq. 528.87 E(vib) ... 0.13 freq. 541.43 E(vib) ... 0.12 freq. 576.15 E(vib) ... 0.11 freq. 586.09 E(vib) ... 0.11 freq. 600.59 E(vib) ... 0.10 freq. 707.63 E(vib) ... 0.07 freq. 734.30 E(vib) ... 0.06 freq. 754.15 E(vib) ... 0.06 freq. 798.57 E(vib) ... 0.05 freq. 802.37 E(vib) ... 0.05 freq. 878.13 E(vib) ... 0.04 freq. 880.67 E(vib) ... 0.04 freq. 920.42 E(vib) ... 0.03 freq. 923.98 E(vib) ... 0.03 freq. 933.42 E(vib) ... 0.03 freq. 954.65 E(vib) ... 0.03 freq. 974.90 E(vib) ... 0.03 freq. 978.27 E(vib) ... 0.03 freq. 994.75 E(vib) ... 0.02 freq. 1009.08 E(vib) ... 0.02 freq. 1016.59 E(vib) ... 0.02 freq. 1024.30 E(vib) ... 0.02 freq. 1042.47 E(vib) ... 0.02 freq. 1053.06 E(vib) ... 0.02 freq. 1066.10 E(vib) ... 0.02 freq. 1070.89 E(vib) ... 0.02 freq. 1084.90 E(vib) ... 0.02 freq. 1097.34 E(vib) ... 0.02 freq. 1103.93 E(vib) ... 0.02 freq. 1118.54 E(vib) ... 0.01 freq. 1136.42 E(vib) ... 0.01 freq. 1142.61 E(vib) ... 0.01 freq. 1147.91 E(vib) ... 0.01 freq. 1159.60 E(vib) ... 0.01 freq. 1162.53 E(vib) ... 0.01 freq. 1169.79 E(vib) ... 0.01 freq. 1209.58 E(vib) ... 0.01 freq. 1216.46 E(vib) ... 0.01 freq. 1228.61 E(vib) ... 0.01 freq. 1233.46 E(vib) ... 0.01 freq. 1261.43 E(vib) ... 0.01 freq. 1266.75 E(vib) ... 0.01 freq. 1276.23 E(vib) ... 0.01 freq. 1281.19 E(vib) ... 0.01 freq. 1293.11 E(vib) ... 0.01 freq. 1308.20 E(vib) ... 0.01 freq. 1312.83 E(vib) ... 0.01 freq. 1313.95 E(vib) ... 0.01 freq. 1335.67 E(vib) ... 0.01 freq. 1355.85 E(vib) ... 0.01 freq. 1363.87 E(vib) ... 0.01 freq. 1366.31 E(vib) ... 0.01 freq. 1372.15 E(vib) ... 0.01 freq. 1400.07 E(vib) ... 0.00 freq. 1404.27 E(vib) ... 0.00 freq. 1411.68 E(vib) ... 0.00 freq. 1414.75 E(vib) ... 0.00 freq. 1417.14 E(vib) ... 0.00 freq. 1421.31 E(vib) ... 0.00 freq. 1422.80 E(vib) ... 0.00 freq. 1423.19 E(vib) ... 0.00 freq. 1428.15 E(vib) ... 0.00 freq. 1429.28 E(vib) ... 0.00 freq. 1432.77 E(vib) ... 0.00 freq. 1434.12 E(vib) ... 0.00 freq. 1438.40 E(vib) ... 0.00 freq. 1439.76 E(vib) ... 0.00 freq. 1442.85 E(vib) ... 0.00 freq. 1444.10 E(vib) ... 0.00 freq. 1447.69 E(vib) ... 0.00 freq. 1449.46 E(vib) ... 0.00 freq. 1451.68 E(vib) ... 0.00 freq. 1452.83 E(vib) ... 0.00 freq. 1454.13 E(vib) ... 0.00 freq. 1455.55 E(vib) ... 0.00 freq. 1460.29 E(vib) ... 0.00 freq. 1461.54 E(vib) ... 0.00 freq. 1463.99 E(vib) ... 0.00 freq. 1470.23 E(vib) ... 0.00 freq. 3026.20 E(vib) ... 0.00 freq. 3028.02 E(vib) ... 0.00 freq. 3028.39 E(vib) ... 0.00 freq. 3029.65 E(vib) ... 0.00 freq. 3031.14 E(vib) ... 0.00 freq. 3038.36 E(vib) ... 0.00 freq. 3041.02 E(vib) ... 0.00 freq. 3043.82 E(vib) ... 0.00 freq. 3046.57 E(vib) ... 0.00 freq. 3059.63 E(vib) ... 0.00 freq. 3062.82 E(vib) ... 0.00 freq. 3067.27 E(vib) ... 0.00 freq. 3068.99 E(vib) ... 0.00 freq. 3096.02 E(vib) ... 0.00 freq. 3102.02 E(vib) ... 0.00 freq. 3108.46 E(vib) ... 0.00 freq. 3109.52 E(vib) ... 0.00 freq. 3115.68 E(vib) ... 0.00 freq. 3123.93 E(vib) ... 0.00 freq. 3133.89 E(vib) ... 0.00 freq. 3134.07 E(vib) ... 0.00 freq. 3135.44 E(vib) ... 0.00 freq. 3138.04 E(vib) ... 0.00 freq. 3138.56 E(vib) ... 0.00 freq. 3142.60 E(vib) ... 0.00 freq. 3150.94 E(vib) ... 0.00 freq. 3181.54 E(vib) ... 0.00 freq. 3184.74 E(vib) ... 0.00 freq. 3190.26 E(vib) ... 0.00 freq. 3192.90 E(vib) ... 0.00 freq. 3796.13 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 ... -2188.66948003 Eh Zero point energy ... 0.45391397 Eh 284.83 kcal/mol Thermal vibrational correction ... 0.01866804 Eh 11.71 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 -2188.19406548 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02150058 Eh 13.49 kcal/mol Non-thermal (ZPE) correction 0.45391397 Eh 284.83 kcal/mol ----------------------------------------------------------------------- Total correction 0.47541455 Eh 298.33 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2188.19406548 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2188.19312127 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: 0.014879 0.013696 0.009942 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00151960 Eh 0.95 kcal/mol Vibrational entropy ... 0.03167338 Eh 19.88 kcal/mol Rotational entropy ... 0.01569968 Eh 9.85 kcal/mol Translational entropy ... 0.02051125 Eh 12.87 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.06940392 Eh 43.55 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2188.19312127 Eh Total entropy correction ... -0.06940392 Eh -43.55 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2188.26252519 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.40695485 Eh 255.37 kcal/mol Timings for individual modules: Sum of individual times ... 3298.379 sec (= 54.973 min) GTO integral calculation ... 1.662 sec (= 0.028 min) 0.1 % SCF iterations ... 29.300 sec (= 0.488 min) 0.9 % Analytical frequency calculation... 3267.418 sec (= 54.457 min) 99.1 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 55 minutes 8 seconds 792 msec