***************** * 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 = 019_Freq_O-.inp | 1> #Calculationg Frequencies for [CrIV(O)(TMC,Cl)]++e- Using O3LYP | 2> !UKS Freq CPCM(Acetonitrile) O3LYP RIJCOSX def2-SV(P) def2/J KDIIS SOSCF TightSCF Pal16 KeepDens | 3> | 4> %MaxCore 2400 | 5> | 6> %SCF | 7> SOSCFStart 0.000333 | 8> MaxIter 500 | 9> end | 10> | 11> * xyz 0 4 | 12> Cr 0.00677152145891 -0.00612551997433 0.01632929072446 newGTO "def2-TZVPP" end | 13> O 0.0057084365571 -0.00248701212242 1.75859531663307 newGTO "def2-TZVP" end | 14> N 2.18014037219064 0.01114073282258 0.19495447038477 newGTO "def2-TZVP" end | 15> N 0.22740843458407 2.18930707177394 -0.00636997195451 newGTO "def2-TZVP" end | 16> N -2.19844929424754 0.09780242723073 -0.00095757423355 newGTO "def2-TZVP" end | 17> N -0.33115754605047 -2.15692417536543 0.19767136682313 newGTO "def2-TZVP" end | 18> Cl 0.08015474813966 -0.09573911921332 -2.53058444073295 newGTO "def2-TZVP" end | 19> C 2.97045896777254 0.02052554125238 -1.03746123262063 | 20> C -2.55467855989532 0.95777970744849 1.14785804513106 | 21> C -2.06406954894988 2.39615870312803 1.07865918650779 | 22> C -0.56781661796044 2.66740831758997 1.14538635162518 | 23> C -0.1326301573095 2.94590738541515 -1.20889638037525 | 24> C 2.63353913300074 -1.09969700060308 1.05142784839478 | 25> C 2.13757052675732 -2.47707335773928 0.65038009000818 | 26> C 0.70258476870062 -2.76973213782777 1.05050292777237 | 27> C -1.60683728611598 -2.14187469333307 0.93760581449521 | 28> C -2.64107003391761 -1.29578775769311 0.243305982993 | 29> C 2.35845816262538 1.27826046286036 0.92800005578946 | 30> C 1.67116779279206 2.42417464224832 0.23259993134422 | 31> C -0.46706630065855 -2.93749817385487 -1.0334897081918 | 32> C -2.8952783287163 0.55970992256978 -1.20573962081942 | 33> H 4.03895112315755 0.19755439816679 -0.80150058360578 | 34> H 2.86703988757748 -0.94234143513276 -1.55357546847888 | 35> H 2.61311805149383 0.7951892037412 -1.72524495548466 | 36> H 0.41310455535631 2.54588400490958 -2.07229754467142 | 37> H -1.20296768437545 2.8552269980519 -1.42309001685066 | 38> H 0.10889519320061 4.01854629077998 -1.07318587921441 | 39> H -1.16970674527681 -2.45537509634994 -1.72238247701686 | 40> H 0.49996542650768 -2.99568664820566 -1.54848131304738 | 41> H -0.8175086392713 -3.96229448745764 -0.79822265237495 | 42> H -3.99102657345023 0.46445828638532 -1.07414549804337 | 43> H -2.66412681402939 1.6100665462421 -1.41515570398382 | 44> H -2.56736331947092 -0.03290795122454 -2.06841635370853 | 45> H -3.66022502007413 0.97173371444358 1.23644089957629 | 46> H -2.11937965304354 0.47956918981486 2.03375126169284 | 47> H -2.49252389618955 2.89542647577834 1.96609183729693 | 48> H -2.51985532738311 2.92338108376051 0.22515367423893 | 49> H -0.41635676830787 3.76237891812572 1.2358669997994 | 50> H -0.15840962016551 2.16316988199387 2.02945940203462 | 51> H 1.80888304610948 3.34827902746142 0.82366238461034 | 52> H 2.14157782358741 2.6063092181013 -0.74341066737251 | 53> H 3.43599466712375 1.51096218410767 1.03910936646381 | 54> H 1.90835272008201 1.12265296579041 1.9159478109137 | 55> H 3.74117780686319 -1.09125415077615 1.07231835519596 | 56> H 2.26484121433241 -0.88610941738789 2.06238411785807 | 57> H 2.7676216362269 -3.20652430469904 1.18625869965133 | 58> H 2.30927582659565 -2.6754481251206 -0.42107549477069 | 59> H 0.53395140510854 -3.86438940645492 1.06743998143468 | 60> H 0.54452493043837 -2.37879647235544 2.0636625727363 | 61> H -1.99683313509363 -3.17248254068471 1.05426392872204 | 62> H -1.3809254888462 -1.71583399779361 1.92220887341136 | 63> H -3.57473357321033 -1.29577106127193 0.83443677411554 | 64> H -2.88977350422727 -1.73772775774928 -0.73116985537697 | 65> * | 66> | 67> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Cr 0.006772 -0.006126 0.016329 O 0.005708 -0.002487 1.758595 N 2.180140 0.011141 0.194954 N 0.227408 2.189307 -0.006370 N -2.198449 0.097802 -0.000958 N -0.331158 -2.156924 0.197671 Cl 0.080155 -0.095739 -2.530584 C 2.970459 0.020526 -1.037461 C -2.554679 0.957780 1.147858 C -2.064070 2.396159 1.078659 C -0.567817 2.667408 1.145386 C -0.132630 2.945907 -1.208896 C 2.633539 -1.099697 1.051428 C 2.137571 -2.477073 0.650380 C 0.702585 -2.769732 1.050503 C -1.606837 -2.141875 0.937606 C -2.641070 -1.295788 0.243306 C 2.358458 1.278260 0.928000 C 1.671168 2.424175 0.232600 C -0.467066 -2.937498 -1.033490 C -2.895278 0.559710 -1.205740 H 4.038951 0.197554 -0.801501 H 2.867040 -0.942341 -1.553575 H 2.613118 0.795189 -1.725245 H 0.413105 2.545884 -2.072298 H -1.202968 2.855227 -1.423090 H 0.108895 4.018546 -1.073186 H -1.169707 -2.455375 -1.722382 H 0.499965 -2.995687 -1.548481 H -0.817509 -3.962294 -0.798223 H -3.991027 0.464458 -1.074145 H -2.664127 1.610067 -1.415156 H -2.567363 -0.032908 -2.068416 H -3.660225 0.971734 1.236441 H -2.119380 0.479569 2.033751 H -2.492524 2.895426 1.966092 H -2.519855 2.923381 0.225154 H -0.416357 3.762379 1.235867 H -0.158410 2.163170 2.029459 H 1.808883 3.348279 0.823662 H 2.141578 2.606309 -0.743411 H 3.435995 1.510962 1.039109 H 1.908353 1.122653 1.915948 H 3.741178 -1.091254 1.072318 H 2.264841 -0.886109 2.062384 H 2.767622 -3.206524 1.186259 H 2.309276 -2.675448 -0.421075 H 0.533951 -3.864389 1.067440 H 0.544525 -2.378796 2.063663 H -1.996833 -3.172483 1.054264 H -1.380925 -1.715834 1.922209 H -3.574734 -1.295771 0.834437 H -2.889774 -1.737728 -0.731170 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Cr 24.0000 0 52.000 0.012796 -0.011576 0.030858 1 O 8.0000 0 15.999 0.010787 -0.004700 3.323264 2 N 7.0000 0 14.007 4.119868 0.021053 0.368411 3 N 7.0000 0 14.007 0.429740 4.137191 -0.012038 4 N 7.0000 0 14.007 -4.154467 0.184820 -0.001810 5 N 7.0000 0 14.007 -0.625797 -4.075996 0.373545 6 Cl 17.0000 0 35.453 0.151471 -0.180921 -4.782112 7 C 6.0000 0 12.011 5.613354 0.038788 -1.960518 8 C 6.0000 0 12.011 -4.827643 1.809941 2.169137 9 C 6.0000 0 12.011 -3.900526 4.528084 2.038370 10 C 6.0000 0 12.011 -1.073018 5.040671 2.164467 11 C 6.0000 0 12.011 -0.250635 5.566958 -2.284483 12 C 6.0000 0 12.011 4.976668 -2.078126 1.986911 13 C 6.0000 0 12.011 4.039423 -4.680990 1.229040 14 C 6.0000 0 12.011 1.327693 -5.234035 1.985163 15 C 6.0000 0 12.011 -3.036482 -4.047557 1.771818 16 C 6.0000 0 12.011 -4.990899 -2.448684 0.459782 17 C 6.0000 0 12.011 4.456840 2.415562 1.753666 18 C 6.0000 0 12.011 3.158049 4.581026 0.439550 19 C 6.0000 0 12.011 -0.882627 -5.551067 -1.953013 20 C 6.0000 0 12.011 -5.471283 1.057698 -2.278518 21 H 1.0000 0 1.008 7.632511 0.373324 -1.514617 22 H 1.0000 0 1.008 5.417920 -1.780767 -2.935832 23 H 1.0000 0 1.008 4.938077 1.502690 -3.260240 24 H 1.0000 0 1.008 0.780654 4.811024 -3.916075 25 H 1.0000 0 1.008 -2.273279 5.395597 -2.689250 26 H 1.0000 0 1.008 0.205782 7.593952 -2.028027 27 H 1.0000 0 1.008 -2.210425 -4.639986 -3.254831 28 H 1.0000 0 1.008 0.944798 -5.661027 -2.926206 29 H 1.0000 0 1.008 -1.544867 -7.487651 -1.508422 30 H 1.0000 0 1.008 -7.541947 0.877699 -2.029841 31 H 1.0000 0 1.008 -5.034470 3.042585 -2.674257 32 H 1.0000 0 1.008 -4.851614 -0.062187 -3.908740 33 H 1.0000 0 1.008 -6.916823 1.836311 2.336535 34 H 1.0000 0 1.008 -4.005047 0.906254 3.843233 35 H 1.0000 0 1.008 -4.710188 5.471563 3.715375 36 H 1.0000 0 1.008 -4.761836 5.524390 0.425479 37 H 1.0000 0 1.008 -0.786800 7.109866 2.335450 38 H 1.0000 0 1.008 -0.299351 4.087799 3.835122 39 H 1.0000 0 1.008 3.418294 6.327330 1.556496 40 H 1.0000 0 1.008 4.046996 4.925211 -1.404843 41 H 1.0000 0 1.008 6.493089 2.855305 1.963632 42 H 1.0000 0 1.008 3.606264 2.121507 3.620617 43 H 1.0000 0 1.008 7.069801 -2.062171 2.026388 44 H 1.0000 0 1.008 4.279930 -1.674504 3.897341 45 H 1.0000 0 1.008 5.230047 -6.059453 2.241704 46 H 1.0000 0 1.008 4.363899 -5.055864 -0.795717 47 H 1.0000 0 1.008 1.009022 -7.302638 2.017169 48 H 1.0000 0 1.008 1.029003 -4.495274 3.899757 49 H 1.0000 0 1.008 -3.773468 -5.995123 1.992270 50 H 1.0000 0 1.008 -2.609571 -3.242456 3.632448 51 H 1.0000 0 1.008 -6.755267 -2.448652 1.576857 52 H 1.0000 0 1.008 -5.460881 -3.283830 -1.381711 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Cr 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.742270149525 0.00000000 0.00000000 N 1 2 0 2.180765287606 85.33569228 0.00000000 N 1 2 3 2.206608295296 90.47384943 276.18377162 N 1 2 3 2.207736102874 90.40808275 183.14448252 N 1 2 3 2.184723291235 85.35148943 99.37018104 Cl 1 2 3 2.549546087172 177.51039893 50.01033055 C 3 1 2 1.464083338532 117.97431716 180.25796202 C 5 1 2 1.478593094631 105.18553973 36.05628555 C 9 5 1 1.521321734173 115.90448498 63.17925421 C 4 1 2 1.479022080414 105.06092113 324.06849282 C 4 1 2 1.465653978674 119.83365311 200.00072372 C 3 1 2 1.474136205900 110.37414463 53.86810141 C 13 3 1 1.517889914349 115.45410205 53.44827431 C 6 1 2 1.473593717249 110.42199481 306.01034659 C 6 1 2 1.474818047413 99.51996431 60.17722257 C 5 1 2 1.482454521424 104.63674696 279.80639788 C 3 1 2 1.474701825766 99.67308670 299.58858565 C 4 1 2 1.482130383858 104.67912701 80.29509623 C 6 1 2 1.464078054384 117.99735114 179.36583991 C 5 1 2 1.466434116251 119.72947911 160.21419726 H 8 3 1 1.108463860567 110.00939880 170.66823090 H 8 3 1 1.097352370397 109.84076679 291.06616909 H 8 3 1 1.095829717549 110.90561553 49.28310856 H 12 4 1 1.096953349996 109.59227214 305.26085231 H 12 4 1 1.095319254101 110.96247441 63.92617139 H 12 4 1 1.107838461314 110.22788744 184.13339438 H 20 6 1 1.095773472583 110.70844778 311.95319612 H 20 6 1 1.097156603665 109.94820183 70.04671368 H 20 6 1 1.108317600970 110.10984625 190.44070495 H 21 5 1 1.107724741613 110.20395637 174.97769175 H 21 5 1 1.095689351743 111.02235819 294.95579211 H 21 5 1 1.096784091377 109.50831300 53.79191283 H 9 5 1 1.109177448394 108.02934525 184.79424828 H 9 5 1 1.096803185914 106.16190849 302.36411499 H 10 9 5 1.104707267181 105.40798295 175.38339332 H 10 9 5 1.101896444288 110.74571305 63.24954834 H 11 4 1 1.109093075350 108.01361193 174.93177006 H 11 4 1 1.097021261524 106.16031575 57.33363187 H 19 4 1 1.105571901519 109.87655411 214.19944410 H 19 4 1 1.098660679920 107.46467483 98.77913724 H 18 3 1 1.107962223416 110.35946239 185.01604125 H 18 3 1 1.096744897142 106.03565993 66.17128998 H 13 3 1 1.107867829131 108.22313327 176.91749141 H 13 3 1 1.097082672227 106.57780144 293.42898597 H 14 13 3 1.102827714939 106.56771334 164.48453146 H 14 13 3 1.103110297513 111.65129013 49.99377781 H 15 6 1 1.107699693446 108.24107931 183.41260686 H 15 6 1 1.097408799488 106.56659246 66.97844458 H 16 6 1 1.108087727961 110.35036753 175.10394297 H 16 6 1 1.096353044429 106.03975752 294.00475176 H 17 5 1 1.105062539903 109.90058848 145.94370398 H 17 5 1 1.098529717104 107.43472039 261.37487911 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Cr 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.292413433907 0.00000000 0.00000000 N 1 2 0 4.121049155936 85.33569228 0.00000000 N 1 2 3 4.169885362949 90.47384943 276.18377162 N 1 2 3 4.172016610403 90.40808275 183.14448252 N 1 2 3 4.128528698833 85.35148943 99.37018104 Cl 1 2 3 4.817943870565 177.51039893 50.01033055 C 3 1 2 2.766716547062 117.97431716 180.25796202 C 5 1 2 2.794136012360 105.18553973 36.05628555 C 9 5 1 2.874881439169 115.90448498 63.17925421 C 4 1 2 2.794946678004 105.06092113 324.06849282 C 4 1 2 2.769684626787 119.83365311 200.00072372 C 3 1 2 2.785713713249 110.37414463 53.86810141 C 13 3 1 2.868396239562 115.45410205 53.44827431 C 6 1 2 2.784688558267 110.42199481 306.01034659 C 6 1 2 2.787002206975 99.51996431 60.17722257 C 5 1 2 2.801433051485 104.63674696 279.80639788 C 3 1 2 2.786782579892 99.67308670 299.58858565 C 4 1 2 2.800820520256 104.67912701 80.29509623 C 6 1 2 2.766706561470 117.99735114 179.36583991 C 5 1 2 2.771158873153 119.72947911 160.21419726 H 8 3 1 2.094693125821 110.00939880 170.66823090 H 8 3 1 2.073695452461 109.84076679 291.06616909 H 8 3 1 2.070818055580 110.90561553 49.28310856 H 12 4 1 2.072941413180 109.59227214 305.26085231 H 12 4 1 2.069853419462 110.96247441 63.92617139 H 12 4 1 2.093511292508 110.22788744 184.13339438 H 20 6 1 2.070711767997 110.70844778 311.95319612 H 20 6 1 2.073325506949 109.94820183 70.04671368 H 20 6 1 2.094416735237 110.10984625 190.44070495 H 21 5 1 2.093296393418 110.20395637 174.97769175 H 21 5 1 2.070552802647 111.02235819 294.95579211 H 21 5 1 2.072621560744 109.50831300 53.79191283 H 9 5 1 2.096041611387 108.02934525 184.79424828 H 9 5 1 2.072657644191 106.16190849 302.36411499 H 10 9 5 2.087594193125 105.40798295 175.38339332 H 10 9 5 2.082282507646 110.74571305 63.24954834 H 11 4 1 2.095882169439 108.01361193 174.93177006 H 11 4 1 2.073069747370 106.16031575 57.33363187 H 19 4 1 2.089228115229 109.87655411 214.19944410 H 19 4 1 2.076167799156 107.46467483 98.77913724 H 18 3 1 2.093745168986 110.35946239 185.01604125 H 18 3 1 2.072547494374 106.03565993 66.17128998 H 13 3 1 2.093566789639 108.22313327 176.91749141 H 13 3 1 2.073185796780 106.57780144 293.42898597 H 14 13 3 2.084042354133 106.56771334 164.48453146 H 14 13 3 2.084576357809 111.65129013 49.99377781 H 15 6 1 2.093249059242 108.24107931 183.41260686 H 15 6 1 2.073802087987 106.56659246 66.97844458 H 16 6 1 2.093982338205 110.35036753 175.10394297 H 16 6 1 2.071807000061 106.03975752 294.00475176 H 17 5 1 2.088265561272 109.90058848 145.94370398 H 17 5 1 2.075920315301 107.43472039 261.37487911 --------------------- BASIS SET INFORMATION --------------------- There are 6 groups of distinct atoms Group 1 Type Cr : 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 N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 4 Type Cl : 14s9p3d1f contracted to 5s5p2d1f pattern {73211/51111/21/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type H : 4s contracted to 2s pattern {31} Atom 0Cr basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6Cl 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 20C basis set group => 5 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 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 6 groups of distinct atoms Group 1 Type Cr : 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 N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 4 Type Cl : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 6 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Atom 0Cr basis set group => 1 Atom 1O basis set group => 2 Atom 2N basis set group => 3 Atom 3N basis set group => 3 Atom 4N basis set group => 3 Atom 5N basis set group => 3 Atom 6Cl 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 20C basis set group => 5 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 Atom 50H basis set group => 6 Atom 51H basis set group => 6 Atom 52H basis set group => 6 ************************************************************ * 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 ... 462 # of primitive gaussian functions ... 868 # of contracted shells ... 234 # of contracted basis functions ... 516 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 774 # of primitive gaussian functions ... 2026 # of contracted shells ... 485 # of contracted aux-basis functions ... 1423 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 2.76 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 ( 0.005 sec) 24209 of 27495 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.005 sec) Storage of shell pair data ... done ( 0.015 sec) Shell pair data done in ( 0.024 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.038 sec ( 0.017 min) One electron matrix time ... 0.342 sec ( 0.006 min) = 32.9% Schwartz matrix evaluation time ... 0.415 sec ( 0.007 min) = 40.0% Two index repulsion integral time ... 0.085 sec ( 0.001 min) = 8.2% Cholesky decomposition of V ... 0.142 sec ( 0.002 min) = 13.7% Three index repulsion integral time ... 0.000 sec ( 0.000 min) = 0.0% ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA SCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Exchange Functional Exchange .... OPTX Correlation Functional Correlation .... LYP LDA part of GGA corr. LDAOpt .... VWN-5 Gradients option PostSCFGGA .... off Hybrid DFT is turned on Fraction HF Exchange ScalHFX .... 0.116100 Scaling of DF-GGA-X ScalDFX .... 0.813300 Scaling of DF-GGA-C ScalDFC .... 0.810000 Scaling of DF-LDA-C ScalLDAC .... 1.000000 Perturbative correction .... 0.000000 Density functional embedding theory .... OFF RI-approximation to the Coulomb term is turned on Number of auxiliary basis functions .... 1423 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 019_Freq_O- Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 4 Number of Electrons NEL .... 193 Basis Dimension Dim .... 516 Nuclear Repulsion ENuc .... 2870.6635778505 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 ... 3.657e-04 Time for diagonalization ... 0.077 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.049 sec Total time needed ... 0.127 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) ... 61932 ( 0.0 sec) # of grid points (after weights+screening) ... 53115 ( 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 ... 53115 Total number of batches ... 859 Average number of points per batch ... 61 Average number of grid points per atom ... 1002 Average number of shells per batch ... 185.80 (79.40%) Average number of basis functions per batch ... 426.45 (82.65%) Average number of large shells per batch ... 137.35 (73.92%) Average number of large basis fcns per batch ... 306.87 (71.96%) Maximum spatial batch extension ... 2.79, 3.15, 13.69 au Average spatial batch extension ... 0.10, 0.10, 0.11 au Time for grid setup = 0.288 sec ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Calculating cut-offs ... done Setting up the integral package ... done Initializing the effective Hamiltonian ... done Starting the Coulomb interaction ... done ( 0.2 sec) Reading the grid ... done Mapping shells ... done Starting the XC term evaluation ... done ( 0.2 sec) promolecular density results # of electrons = 193.013324185 EX = -167.170905491 EC = -6.893203946 EX+EC = -174.064109437 Transforming the Hamiltonian ... done ( 0.0 sec) Diagonalizing the Hamiltonian ... done ( 0.0 sec) Back transforming the eigenvectors ... done ( 0.0 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 0.9 sec) ------------------ -------------------- COSX GRID GENERATION -------------------- General Integration Accuracy IntAcc ... 3.340 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-50 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 22952 ( 0.0 sec) # of grid points (after weights+screening) ... 19860 ( 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 ... 19860 Total number of batches ... 337 Average number of points per batch ... 58 Average number of grid points per atom ... 375 Average number of shells per batch ... 186.74 (79.80%) Average number of basis functions per batch ... 430.39 (83.41%) Average number of large shells per batch ... 140.43 (75.20%) Average number of large basis fcns per batch ... 317.91 (73.87%) Maximum spatial batch extension ... 4.13, 3.86, 15.27 au Average spatial batch extension ... 0.13, 0.12, 0.18 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) ... 29490 ( 0.0 sec) # of grid points (after weights+screening) ... 25458 ( 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 0.1 sec Total number of grid points ... 25458 Total number of batches ... 426 Average number of points per batch ... 59 Average number of grid points per atom ... 480 Average number of shells per batch ... 187.79 (80.25%) Average number of basis functions per batch ... 433.21 (83.96%) Average number of large shells per batch ... 139.54 (74.31%) Average number of large basis fcns per batch ... 314.04 (72.49%) Maximum spatial batch extension ... 3.45, 3.13, 16.03 au Average spatial batch extension ... 0.12, 0.10, 0.14 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 ... 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) ... 53482 ( 0.0 sec) # of grid points (after weights+screening) ... 46043 ( 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 ... 46043 Total number of batches ... 750 Average number of points per batch ... 61 Average number of grid points per atom ... 869 Average number of shells per batch ... 187.19 (79.99%) Average number of basis functions per batch ... 430.77 (83.48%) Average number of large shells per batch ... 138.42 (73.95%) Average number of large basis fcns per batch ... 310.42 (72.06%) Maximum spatial batch extension ... 3.11, 3.06, 12.74 au Average spatial batch extension ... 0.11, 0.11, 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 = 1.012 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 Cr used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for Cl used is 3.8739 Bohr (= 2.0500 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Calculating surface ... done! ( 0.2s) GEPOL surface points ... 1388 GEPOL Volume ... 2608.1765 GEPOL Surface-area ... 1071.0112 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)**** 0 -2348.7658403014 0.000000000000 0.02743412 0.00041948 0.1262778 0.091095684 1 -2349.0017059435 -0.235865642021 0.04448965 0.00041325 0.1078306 0.066377749 2 -2349.1330642249 -0.131358281469 0.07143398 0.00054508 0.0879650 0.043350696 3 -2349.1988868080 -0.065822583097 0.03520644 0.00047535 0.0546925 0.021141794 4 -2349.2097607437 -0.010873935682 0.01071684 0.00016165 0.0123605 0.008048114 5 -2349.2129928899 -0.003232146186 0.01670631 0.00021196 0.0096106 0.003663233 6 -2349.2151034164 -0.002110526493 0.00575235 0.00008619 0.0035541 0.003456238 7 -2349.2157024688 -0.000599052373 0.00496907 0.00004519 0.0036872 0.002199078 8 -2349.2158744674 -0.000171998643 0.00393350 0.00002448 0.0046381 0.001787420 9 -2349.2160839011 -0.000209433730 0.00063055 0.00001134 0.0010675 0.000518982 10 -2349.2161066853 -0.000022784187 0.00086958 0.00000856 0.0004303 0.000270531 *** 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 11 -2349.21611725 -0.0000105632 0.000246 0.000246 0.000410 0.000005 *** Restarting incremental Fock matrix formation *** 12 -2349.21612479 -0.0000075436 0.000306 0.001288 0.001395 0.000012 13 -2349.21610737 0.0000174171 0.001040 0.001313 0.000862 0.000008 14 -2349.21612776 -0.0000203811 0.000395 0.001751 0.001038 0.000007 15 -2349.21611561 0.0000121445 0.001377 0.001356 0.000821 0.000006 16 -2349.21612906 -0.0000134532 0.000025 0.000112 0.000064 0.000001 17 -2349.21612895 0.0000001112 0.000029 0.000054 0.000036 0.000001 18 -2349.21612898 -0.0000000272 0.000009 0.000086 0.000027 0.000000 19 -2349.21612895 0.0000000316 0.000009 0.000084 0.000026 0.000000 20 -2349.21612892 0.0000000249 0.000004 0.000058 0.000018 0.000000 ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 21 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) ... 243038 ( 0.0 sec) # of grid points (after weights+screening) ... 202946 ( 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 1.0 sec Total number of grid points ... 202946 Total number of batches ... 3198 Average number of points per batch ... 63 Average number of grid points per atom ... 3829 Average number of shells per batch ... 179.51 (76.71%) Average number of basis functions per batch ... 408.46 (79.16%) Average number of large shells per batch ... 130.03 (72.44%) Average number of large basis fcns per batch ... 287.10 (70.29%) Maximum spatial batch extension ... 4.24, 3.35, 10.35 au Average spatial batch extension ... 0.07, 0.06, 0.07 au Final grid set up in 1.3 sec Final integration ... done ( 1.4 sec) Change in XC energy ... 0.002270444 Integrated number of electrons ... 192.999891347 Previous integrated no of electrons ... 193.011651798 Old exchange energy = -22.474101184 Eh New exchange energy = -22.473833315 Eh Exchange energy change after final integration = 0.000267870 Eh Total energy after final integration = -2349.213590629 Eh Final COS-X integration done in = 10.726 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2349.21359063 Eh -63925.35170 eV Components: Nuclear Repulsion : 2870.66357785 Eh 78114.72723 eV Electronic Energy : -5219.87716848 Eh -142040.07893 eV One Electron Energy: -8943.84295814 Eh -243374.33980 eV Two Electron Energy: 3723.96578966 Eh 101334.26087 eV CPCM Dielectric : -0.03313925 Eh -0.90176 eV Virial components: Potential Energy : -4690.57994222 Eh -127637.16918 eV Kinetic Energy : 2341.36635159 Eh 63711.81747 eV Virial Ratio : 2.00335156 DFT components: N(Alpha) : 97.999938516889 electrons N(Beta) : 94.999952830072 electrons N(Total) : 192.999891346960 electrons E(X) : -168.537248779639 Eh E(C) : -8.053942923157 Eh E(XC) : -176.591191702796 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03870890 Charge-correction : -0.00119530 Eh -0.03253 eV Free-energy (cav+disp) : 0.00533792 Eh 0.14525 eV Corrected G(solv) : -2349.20944801 Eh -63925.23898 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -1.8153e-08 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.9968e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.8011e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 2.1472e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 3.5980e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (019_Freq_O-.gbw) **** **** DENSITY FILE WAS UPDATED (019_Freq_O-.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (019_Freq_O-.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 3.785749 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.035749 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -215.047895 -5851.7507 1 1.0000 -100.980663 -2747.8235 2 1.0000 -24.517891 -667.1657 3 1.0000 -20.851440 -567.3965 4 1.0000 -20.851213 -567.3903 5 1.0000 -20.845265 -567.2285 6 1.0000 -18.806293 -511.7453 7 1.0000 -14.190469 -386.1423 8 1.0000 -14.190453 -386.1419 9 1.0000 -14.188550 -386.0901 10 1.0000 -14.188259 -386.0822 11 1.0000 -10.067650 -273.9547 12 1.0000 -10.067215 -273.9429 13 1.0000 -10.059742 -273.7395 14 1.0000 -10.059681 -273.7378 15 1.0000 -10.059019 -273.7198 16 1.0000 -10.058614 -273.7088 17 1.0000 -10.057863 -273.6884 18 1.0000 -10.057804 -273.6867 19 1.0000 -10.053145 -273.5600 20 1.0000 -10.053109 -273.5590 21 1.0000 -10.052819 -273.5511 22 1.0000 -10.052571 -273.5444 23 1.0000 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0.0000 0.081258 2.2112 106 0.0000 0.084175 2.2905 107 0.0000 0.087120 2.3707 108 0.0000 0.088994 2.4216 109 0.0000 0.093531 2.5451 110 0.0000 0.101314 2.7569 111 0.0000 0.104548 2.8449 112 0.0000 0.111394 3.0312 113 0.0000 0.115004 3.1294 114 0.0000 0.115370 3.1394 115 0.0000 0.128922 3.5081 116 0.0000 0.130590 3.5535 117 0.0000 0.132268 3.5992 118 0.0000 0.134875 3.6701 119 0.0000 0.139730 3.8022 120 0.0000 0.142799 3.8857 121 0.0000 0.145372 3.9558 122 0.0000 0.147989 4.0270 123 0.0000 0.150535 4.0963 124 0.0000 0.151109 4.1119 125 0.0000 0.151517 4.1230 126 0.0000 0.156103 4.2478 127 0.0000 0.160394 4.3645 128 0.0000 0.168953 4.5974 129 0.0000 0.170111 4.6289 130 0.0000 0.174428 4.7464 131 0.0000 0.175302 4.7702 132 0.0000 0.186244 5.0680 133 0.0000 0.188125 5.1192 134 0.0000 0.196421 5.3449 135 0.0000 0.202823 5.5191 136 0.0000 0.203691 5.5427 137 0.0000 0.211261 5.7487 138 0.0000 0.214684 5.8418 139 0.0000 0.217150 5.9090 140 0.0000 0.219418 5.9707 141 0.0000 0.221077 6.0158 142 0.0000 0.232729 6.3329 143 0.0000 0.234244 6.3741 144 0.0000 0.241566 6.5733 145 0.0000 0.244119 6.6428 146 0.0000 0.248438 6.7603 147 0.0000 0.253114 6.8876 148 0.0000 0.259062 7.0494 149 0.0000 0.269683 7.3384 150 0.0000 0.281776 7.6675 151 0.0000 0.282554 7.6887 152 0.0000 0.290098 7.8940 153 0.0000 0.298266 8.1162 154 0.0000 0.305591 8.3156 155 0.0000 0.313406 8.5282 156 0.0000 0.321866 8.7584 157 0.0000 0.326581 8.8867 158 0.0000 0.342407 9.3174 159 0.0000 0.357974 9.7410 160 0.0000 0.366750 9.9798 161 0.0000 0.393108 10.6970 162 0.0000 0.401431 10.9235 163 0.0000 0.402963 10.9652 164 0.0000 0.419519 11.4157 165 0.0000 0.423393 11.5211 166 0.0000 0.425054 11.5663 167 0.0000 0.426129 11.5956 168 0.0000 0.434372 11.8199 169 0.0000 0.439436 11.9577 170 0.0000 0.451205 12.2779 171 0.0000 0.458527 12.4772 172 0.0000 0.460271 12.5246 173 0.0000 0.467681 12.7263 174 0.0000 0.468998 12.7621 175 0.0000 0.475240 12.9319 176 0.0000 0.475701 12.9445 177 0.0000 0.483731 13.1630 178 0.0000 0.491406 13.3718 179 0.0000 0.493629 13.4323 180 0.0000 0.498666 13.5694 181 0.0000 0.502487 13.6734 182 0.0000 0.516202 14.0466 183 0.0000 0.526763 14.3340 184 0.0000 0.540633 14.7114 185 0.0000 0.541597 14.7376 186 0.0000 0.551206 14.9991 187 0.0000 0.556100 15.1322 188 0.0000 0.563596 15.3362 189 0.0000 0.568282 15.4637 190 0.0000 0.574884 15.6434 191 0.0000 0.580195 15.7879 192 0.0000 0.581825 15.8322 193 0.0000 0.588027 16.0010 194 0.0000 0.593931 16.1617 195 0.0000 0.597265 16.2524 196 0.0000 0.605983 16.4896 197 0.0000 0.610794 16.6205 198 0.0000 0.618295 16.8247 199 0.0000 0.622625 16.9425 200 0.0000 0.627451 17.0738 201 0.0000 0.632740 17.2177 202 0.0000 0.640083 17.4176 203 0.0000 0.647204 17.6113 204 0.0000 0.647923 17.6309 205 0.0000 0.650162 17.6918 206 0.0000 0.655530 17.8379 207 0.0000 0.664421 18.0798 208 0.0000 0.666583 18.1386 209 0.0000 0.666979 18.1494 210 0.0000 0.671229 18.2651 211 0.0000 0.673104 18.3161 212 0.0000 0.673893 18.3376 213 0.0000 0.680647 18.5214 214 0.0000 0.683741 18.6055 215 0.0000 0.684104 18.6154 216 0.0000 0.687480 18.7073 217 0.0000 0.692287 18.8381 218 0.0000 0.698537 19.0082 219 0.0000 0.699042 19.0219 220 0.0000 0.704875 19.1806 221 0.0000 0.706948 19.2370 222 0.0000 0.710283 19.3278 223 0.0000 0.710353 19.3297 224 0.0000 0.719371 19.5751 225 0.0000 0.721815 19.6416 226 0.0000 0.733656 19.9638 227 0.0000 0.734650 19.9908 228 0.0000 0.737952 20.0807 229 0.0000 0.739837 20.1320 230 0.0000 0.742690 20.2096 231 0.0000 0.750696 20.4275 232 0.0000 0.755415 20.5559 233 0.0000 0.756081 20.5740 234 0.0000 0.761700 20.7269 235 0.0000 0.774445 21.0737 236 0.0000 0.778731 21.1903 237 0.0000 0.789575 21.4854 238 0.0000 0.790961 21.5231 239 0.0000 0.796374 21.6704 240 0.0000 0.798981 21.7414 241 0.0000 0.805508 21.9190 242 0.0000 0.814439 22.1620 243 0.0000 0.815094 22.1798 244 0.0000 0.825533 22.4639 245 0.0000 0.826954 22.5026 246 0.0000 0.849059 23.1041 247 0.0000 0.855317 23.2744 248 0.0000 0.867243 23.5989 249 0.0000 0.876078 23.8393 250 0.0000 0.877154 23.8686 251 0.0000 0.881511 23.9871 252 0.0000 0.886324 24.1181 253 0.0000 0.911015 24.7900 254 0.0000 0.912727 24.8366 255 0.0000 0.932127 25.3645 256 0.0000 0.933903 25.4128 257 0.0000 0.948592 25.8125 258 0.0000 0.958119 26.0717 259 0.0000 0.971635 26.4395 260 0.0000 0.986827 26.8529 261 0.0000 0.987547 26.8725 262 0.0000 1.021341 27.7921 263 0.0000 1.022816 27.8322 264 0.0000 1.034626 28.1536 265 0.0000 1.050873 28.5957 266 0.0000 1.071942 29.1690 267 0.0000 1.073524 29.2121 268 0.0000 1.073840 29.2207 269 0.0000 1.103043 30.0153 270 0.0000 1.113761 30.3070 271 0.0000 1.121228 30.5102 272 0.0000 1.124661 30.6036 273 0.0000 1.139811 31.0158 274 0.0000 1.143686 31.1213 275 0.0000 1.152975 31.3740 276 0.0000 1.168941 31.8085 277 0.0000 1.189867 32.3779 278 0.0000 1.194350 32.4999 279 0.0000 1.227645 33.4059 280 0.0000 1.241855 33.7926 281 0.0000 1.254915 34.1480 282 0.0000 1.263503 34.3817 283 0.0000 1.269801 34.5530 284 0.0000 1.286388 35.0044 285 0.0000 1.295734 35.2587 286 0.0000 1.316635 35.8275 287 0.0000 1.319584 35.9077 288 0.0000 1.335692 36.3460 289 0.0000 1.351441 36.7746 290 0.0000 1.381886 37.6030 291 0.0000 1.417669 38.5767 292 0.0000 1.455296 39.6006 293 0.0000 1.483063 40.3562 294 0.0000 1.501902 40.8688 295 0.0000 1.511732 41.1363 296 0.0000 1.524200 41.4756 297 0.0000 1.548926 42.1484 298 0.0000 1.564700 42.5776 299 0.0000 1.583826 43.0981 300 0.0000 1.598655 43.5016 301 0.0000 1.603722 43.6395 302 0.0000 1.609505 43.7969 303 0.0000 1.611654 43.8553 304 0.0000 1.630083 44.3568 305 0.0000 1.645842 44.7856 306 0.0000 1.652277 44.9607 307 0.0000 1.670052 45.4444 308 0.0000 1.688367 45.9428 309 0.0000 1.697825 46.2002 310 0.0000 1.705358 46.4052 311 0.0000 1.729948 47.0743 312 0.0000 1.738982 47.3201 313 0.0000 1.741629 47.3921 314 0.0000 1.754759 47.7494 315 0.0000 1.771266 48.1986 316 0.0000 1.778374 48.3920 317 0.0000 1.790921 48.7334 318 0.0000 1.799489 48.9666 319 0.0000 1.809111 49.2284 320 0.0000 1.826733 49.7079 321 0.0000 1.836147 49.9641 322 0.0000 1.841650 50.1138 323 0.0000 1.866119 50.7797 324 0.0000 1.874012 50.9945 325 0.0000 1.880808 51.1794 326 0.0000 1.889025 51.4030 327 0.0000 1.913066 52.0572 328 0.0000 1.923151 52.3316 329 0.0000 1.927122 52.4396 330 0.0000 1.935517 52.6681 331 0.0000 1.937800 52.7302 332 0.0000 1.946006 52.9535 333 0.0000 1.950102 53.0650 334 0.0000 1.974344 53.7246 335 0.0000 1.988296 54.1043 336 0.0000 1.997902 54.3657 337 0.0000 1.999686 54.4142 338 0.0000 2.003542 54.5192 339 0.0000 2.007359 54.6230 340 0.0000 2.010305 54.7032 341 0.0000 2.023183 55.0536 342 0.0000 2.036150 55.4064 343 0.0000 2.043889 55.6170 344 0.0000 2.058540 56.0157 345 0.0000 2.064374 56.1745 346 0.0000 2.070947 56.3533 347 0.0000 2.079260 56.5795 348 0.0000 2.081143 56.6308 349 0.0000 2.096020 57.0356 350 0.0000 2.101627 57.1882 351 0.0000 2.105864 57.3035 352 0.0000 2.117124 57.6099 353 0.0000 2.120923 57.7133 354 0.0000 2.124064 57.7987 355 0.0000 2.127468 57.8914 356 0.0000 2.133673 58.0602 357 0.0000 2.137916 58.1756 358 0.0000 2.144689 58.3599 359 0.0000 2.145808 58.3904 360 0.0000 2.167801 58.9889 361 0.0000 2.169483 59.0346 362 0.0000 2.178816 59.2886 363 0.0000 2.181142 59.3519 364 0.0000 2.186090 59.4865 365 0.0000 2.193449 59.6868 366 0.0000 2.206649 60.0460 367 0.0000 2.208304 60.0910 368 0.0000 2.215452 60.2855 369 0.0000 2.225734 60.5653 370 0.0000 2.229971 60.6806 371 0.0000 2.235562 60.8327 372 0.0000 2.238248 60.9058 373 0.0000 2.256081 61.3911 374 0.0000 2.269408 61.7537 375 0.0000 2.288386 62.2702 376 0.0000 2.293343 62.4050 377 0.0000 2.305783 62.7435 378 0.0000 2.307562 62.7920 379 0.0000 2.327343 63.3302 380 0.0000 2.332930 63.4823 381 0.0000 2.342327 63.7379 382 0.0000 2.347612 63.8818 383 0.0000 2.355921 64.1079 384 0.0000 2.366657 64.4000 385 0.0000 2.379862 64.7593 386 0.0000 2.383436 64.8566 387 0.0000 2.408641 65.5425 388 0.0000 2.418855 65.8204 389 0.0000 2.431095 66.1535 390 0.0000 2.441368 66.4330 391 0.0000 2.450670 66.6861 392 0.0000 2.452177 66.7271 393 0.0000 2.464262 67.0560 394 0.0000 2.467765 67.1513 395 0.0000 2.490190 67.7615 396 0.0000 2.499310 68.0097 397 0.0000 2.516947 68.4896 398 0.0000 2.527300 68.7713 399 0.0000 2.570355 69.9429 400 0.0000 2.582392 70.2705 401 0.0000 2.598679 70.7136 402 0.0000 2.606389 70.9234 403 0.0000 2.610289 71.0296 404 0.0000 2.658208 72.3335 405 0.0000 2.664033 72.4920 406 0.0000 2.668168 72.6045 407 0.0000 2.684585 73.0513 408 0.0000 2.719351 73.9973 409 0.0000 2.742094 74.6162 410 0.0000 2.758936 75.0745 411 0.0000 2.774380 75.4947 412 0.0000 2.797843 76.1332 413 0.0000 2.812549 76.5333 414 0.0000 2.839751 77.2736 415 0.0000 2.889300 78.6218 416 0.0000 2.904653 79.0396 417 0.0000 2.921676 79.5029 418 0.0000 2.937127 79.9233 419 0.0000 2.951050 80.3022 420 0.0000 2.970537 80.8324 421 0.0000 3.013352 81.9975 422 0.0000 3.051283 83.0296 423 0.0000 3.061572 83.3096 424 0.0000 3.078397 83.7674 425 0.0000 3.090458 84.0956 426 0.0000 3.140889 85.4679 427 0.0000 3.153047 85.7988 428 0.0000 3.333964 90.7218 429 0.0000 3.368757 91.6685 430 0.0000 3.827289 104.1458 431 0.0000 4.029279 109.6423 432 0.0000 4.040474 109.9469 433 0.0000 4.041688 109.9799 434 0.0000 4.047880 110.1484 435 0.0000 4.101212 111.5996 436 0.0000 4.143349 112.7463 437 0.0000 4.143971 112.7632 438 0.0000 4.153355 113.0185 439 0.0000 4.154382 113.0465 440 0.0000 4.166658 113.3805 441 0.0000 4.180078 113.7457 442 0.0000 4.185614 113.8964 443 0.0000 4.229748 115.0973 444 0.0000 4.231506 115.1451 445 0.0000 4.248252 115.6008 446 0.0000 4.250531 115.6628 447 0.0000 4.270433 116.2044 448 0.0000 4.285437 116.6127 449 0.0000 4.294396 116.8564 450 0.0000 4.295714 116.8923 451 0.0000 4.311629 117.3254 452 0.0000 4.321471 117.5932 453 0.0000 4.326326 117.7253 454 0.0000 4.342866 118.1754 455 0.0000 4.611094 125.4742 456 0.0000 4.624135 125.8291 457 0.0000 4.636455 126.1644 458 0.0000 4.646316 126.4327 459 0.0000 4.702503 127.9616 460 0.0000 4.752777 129.3296 461 0.0000 4.766431 129.7012 462 0.0000 4.775560 129.9496 463 0.0000 4.807874 130.8289 464 0.0000 4.820164 131.1633 465 0.0000 4.836276 131.6018 466 0.0000 4.899618 133.3254 467 0.0000 4.976062 135.4055 468 0.0000 4.986265 135.6832 469 0.0000 5.006108 136.2231 470 0.0000 5.013898 136.4351 471 0.0000 5.061857 137.7401 472 0.0000 5.062399 137.7549 473 0.0000 5.089607 138.4952 474 0.0000 5.100104 138.7809 475 0.0000 5.101737 138.8253 476 0.0000 5.109251 139.0298 477 0.0000 5.131769 139.6425 478 0.0000 5.150586 140.1546 479 0.0000 5.158321 140.3651 480 0.0000 5.179858 140.9511 481 0.0000 5.227876 142.2577 482 0.0000 5.260667 143.1500 483 0.0000 5.269573 143.3924 484 0.0000 5.308540 144.4527 485 0.0000 5.438081 147.9777 486 0.0000 5.691146 154.8640 487 0.0000 5.705831 155.2636 488 0.0000 5.715667 155.5312 489 0.0000 5.718381 155.6051 490 0.0000 5.866781 159.6432 491 0.0000 5.877144 159.9252 492 0.0000 5.892714 160.3489 493 0.0000 5.929019 161.3368 494 0.0000 6.183982 168.2747 495 0.0000 6.332174 172.3072 496 0.0000 6.375964 173.4988 497 0.0000 6.402064 174.2090 498 0.0000 6.421555 174.7394 499 0.0000 6.467223 175.9821 500 0.0000 6.573905 178.8850 501 0.0000 6.692192 182.1038 502 0.0000 6.726525 183.0381 503 0.0000 6.786563 184.6718 504 0.0000 6.942416 188.9127 505 0.0000 6.967305 189.5900 506 0.0000 7.282689 198.1720 507 0.0000 10.823771 294.5298 508 0.0000 10.825474 294.5761 509 0.0000 10.927121 297.3421 510 0.0000 25.358996 690.0534 511 0.0000 32.032415 871.6463 512 0.0000 32.083291 873.0307 513 0.0000 32.100502 873.4991 514 0.0000 32.204089 876.3178 515 0.0000 43.787397 1191.5156 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Cr: -0.739426 2.964093 1 O : -0.725700 0.226184 2 N : -0.781366 -0.050290 3 N : -0.697655 -0.051182 4 N : -0.711186 -0.051256 5 N : -0.794946 -0.050181 6 Cl: -0.635487 -0.006142 7 C : -0.028274 0.002063 8 C : 0.122871 0.004416 9 C : -0.211712 -0.000052 10 C : 0.115569 0.004245 11 C : -0.059559 0.001834 12 C : 0.115205 0.003257 13 C : -0.163006 -0.000166 14 C : 0.114046 0.002957 15 C : 0.140980 0.001604 16 C : 0.072289 0.005331 17 C : 0.128048 0.001457 18 C : 0.077728 0.005250 19 C : -0.013915 0.002104 20 C : -0.052937 0.001963 21 H : 0.119822 -0.002469 22 H : 0.194797 0.000273 23 H : 0.221089 0.000156 24 H : 0.195114 -0.000092 25 H : 0.178568 0.000028 26 H : 0.121042 -0.002331 27 H : 0.218224 0.000101 28 H : 0.191164 0.000240 29 H : 0.115203 -0.002479 30 H : 0.123282 -0.002313 31 H : 0.172812 0.000037 32 H : 0.195809 -0.000110 33 H : 0.091965 -0.002282 34 H : 0.206927 -0.000217 35 H : 0.119289 0.000254 36 H : 0.120369 0.000379 37 H : 0.091010 -0.002272 38 H : 0.210313 -0.000222 39 H : 0.120612 -0.000400 40 H : 0.138006 0.000409 41 H : 0.105359 -0.001142 42 H : 0.197135 0.000607 43 H : 0.096360 -0.001599 44 H : 0.147333 -0.000373 45 H : 0.117850 0.000424 46 H : 0.124198 0.000436 47 H : 0.093952 -0.001593 48 H : 0.149658 -0.000391 49 H : 0.103031 -0.001147 50 H : 0.194524 0.000591 51 H : 0.119770 -0.000381 52 H : 0.133844 0.000391 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Crs : 6.629932 s : 6.629932 pz : 4.171477 p : 12.419128 px : 4.124067 py : 4.123584 dz2 : 0.817203 d : 5.657120 dxz : 1.441024 dyz : 1.444875 dx2y2 : 0.867175 dxy : 1.086843 f0 : 0.007914 f : 0.032833 f+1 : 0.008237 f-1 : 0.008178 f+2 : 0.000700 f-2 : 0.000309 f+3 : 0.004016 f-3 : 0.003477 g0 : 0.000127 g : 0.000414 g+1 : 0.000094 g-1 : 0.000094 g+2 : 0.000029 g-2 : 0.000003 g+3 : 0.000005 g-3 : 0.000005 g+4 : 0.000039 g-4 : 0.000017 1 O s : 3.868243 s : 3.868243 pz : 1.461246 p : 4.843243 px : 1.690696 py : 1.691301 dz2 : 0.004660 d : 0.013457 dxz : 0.003614 dyz : 0.003635 dx2y2 : 0.000767 dxy : 0.000781 f0 : 0.000305 f : 0.000757 f+1 : 0.000201 f-1 : 0.000201 f+2 : 0.000015 f-2 : 0.000014 f+3 : 0.000008 f-3 : 0.000014 2 N s : 3.538941 s : 3.538941 pz : 1.316580 p : 4.147768 px : 1.635517 py : 1.195672 dz2 : 0.018567 d : 0.091436 dxz : 0.018410 dyz : 0.023573 dx2y2 : 0.013747 dxy : 0.017139 f0 : 0.000350 f : 0.003220 f+1 : 0.000321 f-1 : 0.000768 f+2 : 0.000586 f-2 : 0.000423 f+3 : 0.000308 f-3 : 0.000466 3 N s : 3.524427 s : 3.524427 pz : 1.261130 p : 4.080441 px : 1.207890 py : 1.611421 dz2 : 0.021448 d : 0.089633 dxz : 0.019310 dyz : 0.019026 dx2y2 : 0.014998 dxy : 0.014852 f0 : 0.000712 f : 0.003153 f+1 : 0.000297 f-1 : 0.000338 f+2 : 0.000673 f-2 : 0.000334 f+3 : 0.000406 f-3 : 0.000392 4 N s : 3.531721 s : 3.531721 pz : 1.260742 p : 4.086505 px : 1.616576 py : 1.209188 dz2 : 0.021464 d : 0.089821 dxz : 0.018410 dyz : 0.019971 dx2y2 : 0.013366 dxy : 0.016612 f0 : 0.000711 f : 0.003139 f+1 : 0.000299 f-1 : 0.000331 f+2 : 0.000647 f-2 : 0.000357 f+3 : 0.000355 f-3 : 0.000439 5 N s : 3.544526 s : 3.544526 pz : 1.317229 p : 4.156235 px : 1.223229 py : 1.615777 dz2 : 0.018541 d : 0.090958 dxz : 0.022706 dyz : 0.018914 dx2y2 : 0.014310 dxy : 0.016487 f0 : 0.000349 f : 0.003227 f+1 : 0.000736 f-1 : 0.000358 f+2 : 0.000543 f-2 : 0.000466 f+3 : 0.000401 f-3 : 0.000374 6 Cls : 5.934960 s : 5.934960 pz : 3.853914 p : 11.688382 px : 3.917409 py : 3.917059 dz2 : 0.003467 d : 0.011565 dxz : 0.002938 dyz : 0.002918 dx2y2 : 0.001589 dxy : 0.000654 f0 : 0.000196 f : 0.000580 f+1 : 0.000146 f-1 : 0.000145 f+2 : 0.000019 f-2 : 0.000015 f+3 : 0.000033 f-3 : 0.000026 7 C s : 2.961843 s : 2.961843 pz : 0.941038 p : 3.022878 px : 0.966425 py : 1.115415 dz2 : 0.009009 d : 0.043553 dxz : 0.010147 dyz : 0.010863 dx2y2 : 0.011245 dxy : 0.002289 8 C s : 2.912343 s : 2.912343 pz : 1.008135 p : 2.914281 px : 0.949680 py : 0.956466 dz2 : 0.009926 d : 0.050505 dxz : 0.006731 dyz : 0.014694 dx2y2 : 0.013234 dxy : 0.005920 9 C s : 3.029908 s : 3.029908 pz : 1.033717 p : 3.144234 px : 1.048949 py : 1.061568 dz2 : 0.005431 d : 0.037570 dxz : 0.007018 dyz : 0.008253 dx2y2 : 0.007983 dxy : 0.008887 10 C s : 2.916753 s : 2.916753 pz : 1.008670 p : 2.917274 px : 0.968681 py : 0.939923 dz2 : 0.009918 d : 0.050405 dxz : 0.013247 dyz : 0.008155 dx2y2 : 0.013300 dxy : 0.005785 11 C s : 2.994209 s : 2.994209 pz : 0.948424 p : 3.021463 px : 1.097295 py : 0.975744 dz2 : 0.011300 d : 0.043887 dxz : 0.007851 dyz : 0.009672 dx2y2 : 0.012452 dxy : 0.002613 12 C s : 2.935209 s : 2.935209 pz : 1.033728 p : 2.898902 px : 0.962048 py : 0.903125 dz2 : 0.010928 d : 0.050684 dxz : 0.005159 dyz : 0.011572 dx2y2 : 0.015689 dxy : 0.007336 13 C s : 3.003236 s : 3.003236 pz : 1.038991 p : 3.122357 px : 1.037028 py : 1.046339 dz2 : 0.009064 d : 0.037412 dxz : 0.005462 dyz : 0.005851 dx2y2 : 0.007200 dxy : 0.009835 14 C s : 2.934265 s : 2.934265 pz : 1.033233 p : 2.900982 px : 0.917612 py : 0.950137 dz2 : 0.010980 d : 0.050707 dxz : 0.010636 dyz : 0.006011 dx2y2 : 0.015115 dxy : 0.007964 15 C s : 2.916188 s : 2.916188 pz : 1.082846 p : 2.892468 px : 0.843222 py : 0.966400 dz2 : 0.010163 d : 0.050364 dxz : 0.011739 dyz : 0.005988 dx2y2 : 0.011079 dxy : 0.011396 16 C s : 2.910269 s : 2.910269 pz : 1.025381 p : 2.967724 px : 1.071505 py : 0.870838 dz2 : 0.008128 d : 0.049717 dxz : 0.008790 dyz : 0.009380 dx2y2 : 0.013348 dxy : 0.010071 17 C s : 2.925355 s : 2.925355 pz : 1.084457 p : 2.896238 px : 0.962813 py : 0.848969 dz2 : 0.010242 d : 0.050359 dxz : 0.005919 dyz : 0.011613 dx2y2 : 0.013593 dxy : 0.008991 18 C s : 2.906206 s : 2.906206 pz : 1.024577 p : 2.966354 px : 0.868130 py : 1.073647 dz2 : 0.008173 d : 0.049711 dxz : 0.009668 dyz : 0.008434 dx2y2 : 0.013624 dxy : 0.009812 19 C s : 2.951660 s : 2.951660 pz : 0.941333 p : 3.018709 px : 1.103335 py : 0.974042 dz2 : 0.009006 d : 0.043546 dxz : 0.010395 dyz : 0.010598 dx2y2 : 0.008957 dxy : 0.004589 20 C s : 2.988763 s : 2.988763 pz : 0.948676 p : 3.020351 px : 0.981937 py : 1.089737 dz2 : 0.011332 d : 0.043824 dxz : 0.008484 dyz : 0.008963 dx2y2 : 0.012387 dxy : 0.002658 21 H s : 0.880178 s : 0.880178 22 H s : 0.805203 s : 0.805203 23 H s : 0.778911 s : 0.778911 24 H s : 0.804886 s : 0.804886 25 H s : 0.821432 s : 0.821432 26 H s : 0.878958 s : 0.878958 27 H s : 0.781776 s : 0.781776 28 H s : 0.808836 s : 0.808836 29 H s : 0.884797 s : 0.884797 30 H s : 0.876718 s : 0.876718 31 H s : 0.827188 s : 0.827188 32 H s : 0.804191 s : 0.804191 33 H s : 0.908035 s : 0.908035 34 H s : 0.793073 s : 0.793073 35 H s : 0.880711 s : 0.880711 36 H s : 0.879631 s : 0.879631 37 H s : 0.908990 s : 0.908990 38 H s : 0.789687 s : 0.789687 39 H s : 0.879388 s : 0.879388 40 H s : 0.861994 s : 0.861994 41 H s : 0.894641 s : 0.894641 42 H s : 0.802865 s : 0.802865 43 H s : 0.903640 s : 0.903640 44 H s : 0.852667 s : 0.852667 45 H s : 0.882150 s : 0.882150 46 H s : 0.875802 s : 0.875802 47 H s : 0.906048 s : 0.906048 48 H s : 0.850342 s : 0.850342 49 H s : 0.896969 s : 0.896969 50 H s : 0.805476 s : 0.805476 51 H s : 0.880230 s : 0.880230 52 H s : 0.866156 s : 0.866156 SPIN 0 Crs : 0.066166 s : 0.066166 pz : 0.000121 p : 0.054798 px : 0.027084 py : 0.027593 dz2 : 0.119167 d : 2.841621 dxz : 0.818819 dyz : 0.819520 dx2y2 : 0.124450 dxy : 0.959666 f0 : -0.000027 f : 0.001571 f+1 : 0.000705 f-1 : 0.000711 f+2 : 0.000052 f-2 : 0.000042 f+3 : 0.000034 f-3 : 0.000053 g0 : -0.000049 g : -0.000064 g+1 : 0.000014 g-1 : 0.000013 g+2 : -0.000020 g-2 : -0.000001 g+3 : 0.000000 g-3 : 0.000001 g+4 : -0.000020 g-4 : -0.000001 1 O s : 0.011302 s : 0.011302 pz : -0.086288 p : 0.214097 px : 0.150097 py : 0.150287 dz2 : 0.000261 d : 0.000797 dxz : 0.000212 dyz : 0.000219 dx2y2 : 0.000011 dxy : 0.000094 f0 : -0.000021 f : -0.000012 f+1 : -0.000003 f-1 : -0.000002 f+2 : 0.000001 f-2 : 0.000012 f+3 : 0.000000 f-3 : 0.000000 2 N s : -0.011921 s : -0.011921 pz : -0.006327 p : -0.040736 px : -0.033082 py : -0.001327 dz2 : 0.000030 d : 0.002249 dxz : 0.000620 dyz : 0.000199 dx2y2 : 0.000055 dxy : 0.001345 f0 : 0.000010 f : 0.000119 f+1 : 0.000023 f-1 : 0.000004 f+2 : 0.000016 f-2 : 0.000001 f+3 : 0.000004 f-3 : 0.000060 3 N s : -0.013351 s : -0.013351 pz : -0.004035 p : -0.040289 px : -0.002077 py : -0.034178 dz2 : 0.000067 d : 0.002356 dxz : 0.000015 dyz : 0.000893 dx2y2 : 0.000160 dxy : 0.001222 f0 : 0.000008 f : 0.000102 f+1 : 0.000004 f-1 : 0.000008 f+2 : 0.000018 f-2 : 0.000008 f+3 : 0.000050 f-3 : 0.000005 4 N s : -0.013483 s : -0.013483 pz : -0.004091 p : -0.040206 px : -0.034712 py : -0.001403 dz2 : 0.000062 d : 0.002331 dxz : 0.000878 dyz : 0.000021 dx2y2 : 0.000034 dxy : 0.001336 f0 : 0.000008 f : 0.000102 f+1 : 0.000007 f-1 : 0.000005 f+2 : 0.000023 f-2 : 0.000004 f+3 : 0.000004 f-3 : 0.000051 5 N s : -0.011880 s : -0.011880 pz : -0.006344 p : -0.040626 px : -0.002835 py : -0.031446 dz2 : 0.000028 d : 0.002209 dxz : 0.000182 dyz : 0.000631 dx2y2 : 0.000334 dxy : 0.001034 f0 : 0.000010 f : 0.000117 f+1 : 0.000004 f-1 : 0.000023 f+2 : 0.000013 f-2 : 0.000004 f+3 : 0.000041 f-3 : 0.000022 6 Cls : -0.001336 s : -0.001336 pz : -0.022246 p : -0.008222 px : 0.007046 py : 0.006979 dz2 : 0.000184 d : 0.003265 dxz : 0.001487 dyz : 0.001493 dx2y2 : 0.000008 dxy : 0.000093 f0 : 0.000012 f : 0.000152 f+1 : 0.000066 f-1 : 0.000066 f+2 : 0.000000 f-2 : 0.000007 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000679 s : 0.000679 pz : 0.000834 p : 0.001576 px : 0.000756 py : -0.000014 dz2 : -0.000101 d : -0.000192 dxz : 0.000004 dyz : 0.000003 dx2y2 : -0.000094 dxy : -0.000004 8 C s : -0.000379 s : -0.000379 pz : 0.004965 p : 0.004954 px : -0.000370 py : 0.000359 dz2 : -0.000012 d : -0.000160 dxz : -0.000057 dyz : -0.000012 dx2y2 : -0.000046 dxy : -0.000032 9 C s : 0.000507 s : 0.000507 pz : -0.000062 p : -0.000613 px : -0.000327 py : -0.000223 dz2 : -0.000003 d : 0.000053 dxz : 0.000032 dyz : 0.000028 dx2y2 : -0.000009 dxy : 0.000005 10 C s : -0.000507 s : -0.000507 pz : 0.004980 p : 0.004909 px : 0.000298 py : -0.000368 dz2 : -0.000012 d : -0.000158 dxz : -0.000008 dyz : -0.000061 dx2y2 : -0.000071 dxy : -0.000006 11 C s : 0.000230 s : 0.000230 pz : 0.001077 p : 0.001800 px : 0.000119 py : 0.000603 dz2 : -0.000073 d : -0.000196 dxz : -0.000011 dyz : -0.000014 dx2y2 : -0.000102 dxy : 0.000005 12 C s : -0.000759 s : -0.000759 pz : 0.003132 p : 0.004163 px : -0.000353 py : 0.001384 dz2 : -0.000004 d : -0.000147 dxz : -0.000029 dyz : 0.000000 dx2y2 : -0.000074 dxy : -0.000041 13 C s : 0.000341 s : 0.000341 pz : -0.000162 p : -0.000573 px : -0.000296 py : -0.000115 dz2 : 0.000010 d : 0.000065 dxz : 0.000023 dyz : 0.000024 dx2y2 : 0.000001 dxy : 0.000007 14 C s : -0.000896 s : -0.000896 pz : 0.003006 p : 0.003999 px : 0.001238 py : -0.000245 dz2 : -0.000004 d : -0.000146 dxz : 0.000001 dyz : -0.000028 dx2y2 : -0.000108 dxy : -0.000007 15 C s : -0.001544 s : -0.001544 pz : 0.002595 p : 0.003295 px : 0.001401 py : -0.000702 dz2 : -0.000029 d : -0.000146 dxz : -0.000002 dyz : -0.000027 dx2y2 : 0.000005 dxy : -0.000093 16 C s : 0.001142 s : 0.001142 pz : 0.000114 p : 0.004234 px : 0.001592 py : 0.002528 dz2 : 0.000003 d : -0.000045 dxz : 0.000018 dyz : -0.000006 dx2y2 : -0.000013 dxy : -0.000048 17 C s : -0.001651 s : -0.001651 pz : 0.002532 p : 0.003254 px : -0.000785 py : 0.001506 dz2 : -0.000029 d : -0.000146 dxz : -0.000031 dyz : 0.000002 dx2y2 : -0.000008 dxy : -0.000080 18 C s : 0.001167 s : 0.001167 pz : 0.000116 p : 0.004132 px : 0.002766 py : 0.001250 dz2 : 0.000003 d : -0.000049 dxz : -0.000009 dyz : 0.000021 dx2y2 : 0.000009 dxy : -0.000073 19 C s : 0.000709 s : 0.000709 pz : 0.000830 p : 0.001587 px : 0.000044 py : 0.000713 dz2 : -0.000102 d : -0.000193 dxz : 0.000004 dyz : 0.000003 dx2y2 : -0.000074 dxy : -0.000024 20 C s : 0.000310 s : 0.000310 pz : 0.001093 p : 0.001848 px : 0.000643 py : 0.000112 dz2 : -0.000074 d : -0.000195 dxz : -0.000020 dyz : -0.000006 dx2y2 : -0.000096 dxy : 0.000001 21 H s : -0.002469 s : -0.002469 22 H s : 0.000273 s : 0.000273 23 H s : 0.000156 s : 0.000156 24 H s : -0.000092 s : -0.000092 25 H s : 0.000028 s : 0.000028 26 H s : -0.002331 s : -0.002331 27 H s : 0.000101 s : 0.000101 28 H s : 0.000240 s : 0.000240 29 H s : -0.002479 s : -0.002479 30 H s : -0.002313 s : -0.002313 31 H s : 0.000037 s : 0.000037 32 H s : -0.000110 s : -0.000110 33 H s : -0.002282 s : -0.002282 34 H s : -0.000217 s : -0.000217 35 H s : 0.000254 s : 0.000254 36 H s : 0.000379 s : 0.000379 37 H s : -0.002272 s : -0.002272 38 H s : -0.000222 s : -0.000222 39 H s : -0.000400 s : -0.000400 40 H s : 0.000409 s : 0.000409 41 H s : -0.001142 s : -0.001142 42 H s : 0.000607 s : 0.000607 43 H s : -0.001599 s : -0.001599 44 H s : -0.000373 s : -0.000373 45 H s : 0.000424 s : 0.000424 46 H s : 0.000436 s : 0.000436 47 H s : -0.001593 s : -0.001593 48 H s : -0.000391 s : -0.000391 49 H s : -0.001147 s : -0.001147 50 H s : 0.000591 s : 0.000591 51 H s : -0.000381 s : -0.000381 52 H s : 0.000391 s : 0.000391 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Cr: -1.243987 2.803213 1 O : -0.523725 0.238781 2 N : -0.677573 -0.019922 3 N : -0.674572 -0.019477 4 N : -0.674534 -0.019398 5 N : -0.678447 -0.019898 6 Cl: -0.266861 0.010032 7 C : -0.033580 0.000986 8 C : 0.060905 0.005153 9 C : -0.190740 -0.000600 10 C : 0.060752 0.005201 11 C : -0.036715 0.001312 12 C : 0.065806 0.004562 13 C : -0.187101 -0.000802 14 C : 0.065853 0.004464 15 C : 0.072871 0.005053 16 C : 0.076344 0.003339 17 C : 0.072275 0.005054 18 C : 0.076394 0.003306 19 C : -0.031992 0.000973 20 C : -0.036770 0.001288 21 H : 0.126358 -0.001832 22 H : 0.154372 -0.000096 23 H : 0.157197 -0.000209 24 H : 0.156760 -0.000288 25 H : 0.144670 -0.000181 26 H : 0.128314 -0.001787 27 H : 0.157446 -0.000229 28 H : 0.153475 -0.000081 29 H : 0.125484 -0.001839 30 H : 0.128635 -0.001770 31 H : 0.144042 -0.000166 32 H : 0.157088 -0.000298 33 H : 0.124397 -0.001468 34 H : 0.177129 0.000298 35 H : 0.146992 0.000151 36 H : 0.132569 0.000309 37 H : 0.124135 -0.001459 38 H : 0.177858 0.000299 39 H : 0.143054 -0.000359 40 H : 0.153108 0.000289 41 H : 0.133321 -0.000866 42 H : 0.180909 0.000675 43 H : 0.127469 -0.001162 44 H : 0.164418 0.000101 45 H : 0.144642 0.000226 46 H : 0.141155 0.000470 47 H : 0.127177 -0.001160 48 H : 0.164178 0.000092 49 H : 0.132545 -0.000865 50 H : 0.180657 0.000654 51 H : 0.142965 -0.000352 52 H : 0.152876 0.000283 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Crs : 6.279519 s : 6.279519 pz : 4.378195 p : 13.009277 px : 4.316869 py : 4.314213 dz2 : 1.117417 d : 5.848827 dxz : 1.382307 dyz : 1.383326 dx2y2 : 0.811893 dxy : 1.153884 f0 : 0.031871 f : 0.105034 f+1 : 0.023398 f-1 : 0.023235 f+2 : 0.002325 f-2 : 0.000403 f+3 : 0.012995 f-3 : 0.010807 g0 : 0.000563 g : 0.001331 g+1 : 0.000261 g-1 : 0.000260 g+2 : 0.000076 g-2 : 0.000008 g+3 : 0.000015 g-3 : 0.000012 g+4 : 0.000091 g-4 : 0.000044 1 O s : 3.624806 s : 3.624806 pz : 1.514101 p : 4.862740 px : 1.673837 py : 1.674802 dz2 : 0.014671 d : 0.034203 dxz : 0.008636 dyz : 0.008604 dx2y2 : 0.001011 dxy : 0.001281 f0 : 0.000861 f : 0.001976 f+1 : 0.000499 f-1 : 0.000498 f+2 : 0.000033 f-2 : 0.000050 f+3 : 0.000014 f-3 : 0.000020 2 N s : 3.201903 s : 3.201903 pz : 1.319599 p : 4.141703 px : 1.526809 py : 1.295295 dz2 : 0.063074 d : 0.311994 dxz : 0.060044 dyz : 0.087008 dx2y2 : 0.055764 dxy : 0.046104 f0 : 0.002729 f : 0.021972 f+1 : 0.002511 f-1 : 0.004839 f+2 : 0.003394 f-2 : 0.003810 f+3 : 0.002159 f-3 : 0.002530 3 N s : 3.207222 s : 3.207222 pz : 1.314434 p : 4.141146 px : 1.293786 py : 1.532926 dz2 : 0.071450 d : 0.304597 dxz : 0.072606 dyz : 0.059230 dx2y2 : 0.057782 dxy : 0.043528 f0 : 0.004013 f : 0.021607 f+1 : 0.002826 f-1 : 0.002832 f+2 : 0.003755 f-2 : 0.003380 f+3 : 0.002414 f-3 : 0.002386 4 N s : 3.207477 s : 3.207477 pz : 1.314159 p : 4.141059 px : 1.539773 py : 1.287128 dz2 : 0.071413 d : 0.304429 dxz : 0.055030 dyz : 0.076775 dx2y2 : 0.053011 dxy : 0.048200 f0 : 0.004004 f : 0.021568 f+1 : 0.002685 f-1 : 0.002965 f+2 : 0.003496 f-2 : 0.003629 f+3 : 0.002295 f-3 : 0.002494 5 N s : 3.202442 s : 3.202442 pz : 1.319919 p : 4.142360 px : 1.309240 py : 1.513202 dz2 : 0.062925 d : 0.311655 dxz : 0.084453 dyz : 0.062587 dx2y2 : 0.054667 dxy : 0.047023 f0 : 0.002728 f : 0.021991 f+1 : 0.004696 f-1 : 0.002669 f+2 : 0.003500 f-2 : 0.003710 f+3 : 0.002384 f-3 : 0.002305 6 Cls : 5.709436 s : 5.709436 pz : 3.773874 p : 11.536728 px : 3.881040 py : 3.881814 dz2 : 0.006240 d : 0.019641 dxz : 0.005178 dyz : 0.005140 dx2y2 : 0.002056 dxy : 0.001027 f0 : 0.000250 f : 0.001056 f+1 : 0.000338 f-1 : 0.000335 f+2 : 0.000036 f-2 : 0.000035 f+3 : 0.000034 f-3 : 0.000028 7 C s : 2.866213 s : 2.866213 pz : 0.944856 p : 3.072563 px : 1.017646 py : 1.110060 dz2 : 0.018978 d : 0.094804 dxz : 0.019048 dyz : 0.026421 dx2y2 : 0.025530 dxy : 0.004828 8 C s : 2.830971 s : 2.830971 pz : 0.967168 p : 2.995760 px : 1.042680 py : 0.985912 dz2 : 0.023848 d : 0.112364 dxz : 0.014129 dyz : 0.029330 dx2y2 : 0.031441 dxy : 0.013617 9 C s : 2.889839 s : 2.889839 pz : 1.102423 p : 3.212321 px : 1.052521 py : 1.057377 dz2 : 0.013797 d : 0.088580 dxz : 0.015357 dyz : 0.018226 dx2y2 : 0.021296 dxy : 0.019904 10 C s : 2.831213 s : 2.831213 pz : 0.966655 p : 2.995868 px : 0.993617 py : 1.035596 dz2 : 0.023800 d : 0.112167 dxz : 0.026430 dyz : 0.017040 dx2y2 : 0.032666 dxy : 0.012230 11 C s : 2.868369 s : 2.868369 pz : 0.950309 p : 3.073232 px : 1.095310 py : 1.027614 dz2 : 0.024909 d : 0.095113 dxz : 0.017827 dyz : 0.018439 dx2y2 : 0.028532 dxy : 0.005405 12 C s : 2.829587 s : 2.829587 pz : 1.018949 p : 2.992005 px : 1.039099 py : 0.933957 dz2 : 0.026636 d : 0.112602 dxz : 0.010258 dyz : 0.023163 dx2y2 : 0.036189 dxy : 0.016356 13 C s : 2.889489 s : 2.889489 pz : 1.104089 p : 3.209534 px : 1.050656 py : 1.054790 dz2 : 0.021674 d : 0.088078 dxz : 0.012527 dyz : 0.013162 dx2y2 : 0.018472 dxy : 0.022243 14 C s : 2.829458 s : 2.829458 pz : 1.019155 p : 2.992006 px : 0.947912 py : 1.024940 dz2 : 0.026775 d : 0.112683 dxz : 0.021286 dyz : 0.011945 dx2y2 : 0.036398 dxy : 0.016277 15 C s : 2.824761 s : 2.824761 pz : 1.047651 p : 2.989827 px : 0.894004 py : 1.048172 dz2 : 0.023836 d : 0.112541 dxz : 0.024885 dyz : 0.012958 dx2y2 : 0.022874 dxy : 0.027987 16 C s : 2.825162 s : 2.825162 pz : 1.078986 p : 2.987050 px : 1.036334 py : 0.871730 dz2 : 0.016522 d : 0.111444 dxz : 0.021328 dyz : 0.021954 dx2y2 : 0.027666 dxy : 0.023975 17 C s : 2.824822 s : 2.824822 pz : 1.048650 p : 2.990486 px : 1.050585 py : 0.891251 dz2 : 0.024005 d : 0.112417 dxz : 0.012508 dyz : 0.024900 dx2y2 : 0.029189 dxy : 0.021816 18 C s : 2.825170 s : 2.825170 pz : 1.078857 p : 2.987035 px : 0.860446 py : 1.047732 dz2 : 0.016644 d : 0.111401 dxz : 0.022719 dyz : 0.020373 dx2y2 : 0.028082 dxy : 0.023583 19 C s : 2.865810 s : 2.865810 pz : 0.944989 p : 3.071307 px : 1.106080 py : 1.020238 dz2 : 0.018958 d : 0.094875 dxz : 0.025091 dyz : 0.020393 dx2y2 : 0.020027 dxy : 0.010405 20 C s : 2.868537 s : 2.868537 pz : 0.950313 p : 3.073265 px : 1.036075 py : 1.086877 dz2 : 0.024940 d : 0.094968 dxz : 0.016128 dyz : 0.019972 dx2y2 : 0.028755 dxy : 0.005172 21 H s : 0.873642 s : 0.873642 22 H s : 0.845628 s : 0.845628 23 H s : 0.842803 s : 0.842803 24 H s : 0.843240 s : 0.843240 25 H s : 0.855330 s : 0.855330 26 H s : 0.871686 s : 0.871686 27 H s : 0.842554 s : 0.842554 28 H s : 0.846525 s : 0.846525 29 H s : 0.874516 s : 0.874516 30 H s : 0.871365 s : 0.871365 31 H s : 0.855958 s : 0.855958 32 H s : 0.842912 s : 0.842912 33 H s : 0.875603 s : 0.875603 34 H s : 0.822871 s : 0.822871 35 H s : 0.853008 s : 0.853008 36 H s : 0.867431 s : 0.867431 37 H s : 0.875865 s : 0.875865 38 H s : 0.822142 s : 0.822142 39 H s : 0.856946 s : 0.856946 40 H s : 0.846892 s : 0.846892 41 H s : 0.866679 s : 0.866679 42 H s : 0.819091 s : 0.819091 43 H s : 0.872531 s : 0.872531 44 H s : 0.835582 s : 0.835582 45 H s : 0.855358 s : 0.855358 46 H s : 0.858845 s : 0.858845 47 H s : 0.872823 s : 0.872823 48 H s : 0.835822 s : 0.835822 49 H s : 0.867455 s : 0.867455 50 H s : 0.819343 s : 0.819343 51 H s : 0.857035 s : 0.857035 52 H s : 0.847124 s : 0.847124 SPIN 0 Crs : 0.013329 s : 0.013329 pz : 0.002737 p : 0.030345 px : 0.013673 py : 0.013935 dz2 : 0.102947 d : 2.755324 dxz : 0.802982 dyz : 0.803856 dx2y2 : 0.106519 dxy : 0.939021 f0 : -0.000918 f : 0.004237 f+1 : 0.002633 f-1 : 0.002636 f+2 : 0.000034 f-2 : 0.000058 f+3 : -0.000133 f-3 : -0.000072 g0 : -0.000076 g : -0.000022 g+1 : 0.000051 g-1 : 0.000050 g+2 : -0.000022 g-2 : -0.000001 g+3 : 0.000002 g-3 : 0.000002 g+4 : -0.000025 g-4 : -0.000002 1 O s : 0.004110 s : 0.004110 pz : -0.069947 p : 0.222034 px : 0.145856 py : 0.146125 dz2 : 0.000304 d : 0.011925 dxz : 0.005645 dyz : 0.005610 dx2y2 : 0.000032 dxy : 0.000333 f0 : 0.000008 f : 0.000713 f+1 : 0.000325 f-1 : 0.000326 f+2 : 0.000006 f-2 : 0.000047 f+3 : 0.000000 f-3 : 0.000000 2 N s : -0.003254 s : -0.003254 pz : -0.001887 p : -0.024588 px : -0.021997 py : -0.000704 dz2 : 0.000282 d : 0.007512 dxz : 0.001861 dyz : 0.000886 dx2y2 : 0.000934 dxy : 0.003549 f0 : 0.000022 f : 0.000407 f+1 : 0.000060 f-1 : 0.000018 f+2 : 0.000056 f-2 : 0.000010 f+3 : 0.000025 f-3 : 0.000215 3 N s : -0.003822 s : -0.003822 pz : -0.001260 p : -0.024022 px : -0.001018 py : -0.021745 dz2 : 0.000533 d : 0.008018 dxz : 0.000219 dyz : 0.002733 dx2y2 : 0.001188 dxy : 0.003345 f0 : 0.000017 f : 0.000349 f+1 : 0.000005 f-1 : 0.000009 f+2 : 0.000072 f-2 : 0.000044 f+3 : 0.000183 f-3 : 0.000018 4 N s : -0.003796 s : -0.003796 pz : -0.001267 p : -0.023919 px : -0.022214 py : -0.000438 dz2 : 0.000527 d : 0.007969 dxz : 0.002597 dyz : 0.000321 dx2y2 : 0.000782 dxy : 0.003742 f0 : 0.000017 f : 0.000348 f+1 : 0.000012 f-1 : 0.000002 f+2 : 0.000091 f-2 : 0.000025 f+3 : 0.000012 f-3 : 0.000188 5 N s : -0.003221 s : -0.003221 pz : -0.001902 p : -0.024488 px : -0.001863 py : -0.020723 dz2 : 0.000280 d : 0.007411 dxz : 0.000804 dyz : 0.001908 dx2y2 : 0.001553 dxy : 0.002865 f0 : 0.000021 f : 0.000400 f+1 : 0.000020 f-1 : 0.000057 f+2 : 0.000049 f-2 : 0.000016 f+3 : 0.000148 f-3 : 0.000089 6 Cls : -0.000399 s : -0.000399 pz : -0.014545 p : 0.000879 px : 0.007719 py : 0.007705 dz2 : 0.000835 d : 0.008978 dxz : 0.003985 dyz : 0.003969 dx2y2 : 0.000014 dxy : 0.000175 f0 : 0.000044 f : 0.000574 f+1 : 0.000252 f-1 : 0.000252 f+2 : 0.000003 f-2 : 0.000023 f+3 : 0.000000 f-3 : 0.000000 7 C s : 0.000241 s : 0.000241 pz : 0.000688 p : 0.001260 px : 0.000360 py : 0.000212 dz2 : -0.000207 d : -0.000516 dxz : -0.000053 dyz : 0.000013 dx2y2 : -0.000254 dxy : -0.000015 8 C s : 0.000145 s : 0.000145 pz : 0.004774 p : 0.005387 px : 0.000537 py : 0.000076 dz2 : -0.000014 d : -0.000378 dxz : -0.000085 dyz : -0.000044 dx2y2 : -0.000144 dxy : -0.000092 9 C s : -0.000126 s : -0.000126 pz : -0.000076 p : -0.000625 px : -0.000296 py : -0.000253 dz2 : -0.000005 d : 0.000151 dxz : 0.000084 dyz : 0.000074 dx2y2 : -0.000014 dxy : 0.000012 10 C s : 0.000140 s : 0.000140 pz : 0.004829 p : 0.005437 px : 0.000078 py : 0.000529 dz2 : -0.000014 d : -0.000376 dxz : -0.000045 dyz : -0.000084 dx2y2 : -0.000202 dxy : -0.000030 11 C s : 0.000313 s : 0.000313 pz : 0.000982 p : 0.001512 px : 0.000167 py : 0.000364 dz2 : -0.000140 d : -0.000514 dxz : -0.000014 dyz : -0.000095 dx2y2 : -0.000266 dxy : 0.000001 12 C s : 0.000561 s : 0.000561 pz : 0.002848 p : 0.004380 px : 0.000738 py : 0.000793 dz2 : 0.000007 d : -0.000378 dxz : -0.000037 dyz : -0.000008 dx2y2 : -0.000229 dxy : -0.000112 13 C s : 0.000085 s : 0.000085 pz : -0.000128 p : -0.001053 px : -0.000521 py : -0.000404 dz2 : 0.000035 d : 0.000166 dxz : 0.000055 dyz : 0.000056 dx2y2 : 0.000012 dxy : 0.000009 14 C s : 0.000551 s : 0.000551 pz : 0.002767 p : 0.004292 px : 0.000673 py : 0.000852 dz2 : 0.000006 d : -0.000379 dxz : -0.000014 dyz : -0.000029 dx2y2 : -0.000302 dxy : -0.000040 15 C s : 0.001114 s : 0.001114 pz : 0.002680 p : 0.004279 px : 0.000837 py : 0.000763 dz2 : -0.000043 d : -0.000341 dxz : 0.000024 dyz : -0.000046 dx2y2 : -0.000037 dxy : -0.000239 16 C s : 0.000848 s : 0.000848 pz : 0.000077 p : 0.002657 px : 0.000973 py : 0.001607 dz2 : 0.000000 d : -0.000167 dxz : 0.000030 dyz : -0.000005 dx2y2 : -0.000086 dxy : -0.000106 17 C s : 0.001120 s : 0.001120 pz : 0.002652 p : 0.004279 px : 0.000848 py : 0.000778 dz2 : -0.000042 d : -0.000345 dxz : -0.000045 dyz : 0.000023 dx2y2 : -0.000086 dxy : -0.000195 18 C s : 0.000848 s : 0.000848 pz : 0.000076 p : 0.002626 px : 0.001866 py : 0.000684 dz2 : -0.000000 d : -0.000168 dxz : -0.000008 dyz : 0.000036 dx2y2 : -0.000028 dxy : -0.000166 19 C s : 0.000238 s : 0.000238 pz : 0.000679 p : 0.001250 px : 0.000215 py : 0.000356 dz2 : -0.000208 d : -0.000516 dxz : 0.000013 dyz : -0.000052 dx2y2 : -0.000200 dxy : -0.000068 20 C s : 0.000309 s : 0.000309 pz : 0.000971 p : 0.001490 px : 0.000379 py : 0.000140 dz2 : -0.000142 d : -0.000511 dxz : -0.000102 dyz : -0.000008 dx2y2 : -0.000249 dxy : -0.000011 21 H s : -0.001832 s : -0.001832 22 H s : -0.000096 s : -0.000096 23 H s : -0.000209 s : -0.000209 24 H s : -0.000288 s : -0.000288 25 H s : -0.000181 s : -0.000181 26 H s : -0.001787 s : -0.001787 27 H s : -0.000229 s : -0.000229 28 H s : -0.000081 s : -0.000081 29 H s : -0.001839 s : -0.001839 30 H s : -0.001770 s : -0.001770 31 H s : -0.000166 s : -0.000166 32 H s : -0.000298 s : -0.000298 33 H s : -0.001468 s : -0.001468 34 H s : 0.000298 s : 0.000298 35 H s : 0.000151 s : 0.000151 36 H s : 0.000309 s : 0.000309 37 H s : -0.001459 s : -0.001459 38 H s : 0.000299 s : 0.000299 39 H s : -0.000359 s : -0.000359 40 H s : 0.000289 s : 0.000289 41 H s : -0.000866 s : -0.000866 42 H s : 0.000675 s : 0.000675 43 H s : -0.001162 s : -0.001162 44 H s : 0.000101 s : 0.000101 45 H s : 0.000226 s : 0.000226 46 H s : 0.000470 s : 0.000470 47 H s : -0.001160 s : -0.001160 48 H s : 0.000092 s : 0.000092 49 H s : -0.000865 s : -0.000865 50 H s : 0.000654 s : 0.000654 51 H s : -0.000352 s : -0.000352 52 H s : 0.000283 s : 0.000283 ***************************** * 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 Cr 24.7394 24.0000 -0.7394 8.4451 5.9953 2.4498 1 O 8.7257 8.0000 -0.7257 1.8842 1.8285 0.0557 2 N 7.7814 7.0000 -0.7814 3.5051 3.5034 0.0017 3 N 7.6977 7.0000 -0.6977 3.4605 3.4589 0.0017 4 N 7.7112 7.0000 -0.7112 3.4793 3.4777 0.0017 5 N 7.7949 7.0000 -0.7949 3.5320 3.5303 0.0017 6 Cl 17.6355 17.0000 -0.6355 0.6560 0.6553 0.0008 7 C 6.0283 6.0000 -0.0283 3.8455 3.8455 0.0000 8 C 5.8771 6.0000 0.1229 3.9512 3.9511 0.0000 9 C 6.2117 6.0000 -0.2117 4.1710 4.1710 0.0000 10 C 5.8844 6.0000 0.1156 3.9683 3.9683 0.0000 11 C 6.0596 6.0000 -0.0596 3.8814 3.8814 0.0000 12 C 5.8848 6.0000 0.1152 3.9939 3.9939 0.0000 13 C 6.1630 6.0000 -0.1630 4.1390 4.1390 0.0000 14 C 5.8860 6.0000 0.1140 3.9935 3.9935 0.0000 15 C 5.8590 6.0000 0.1410 3.9217 3.9216 0.0000 16 C 5.9277 6.0000 0.0723 4.0541 4.0541 0.0000 17 C 5.8720 6.0000 0.1280 3.9248 3.9247 0.0000 18 C 5.9223 6.0000 0.0777 4.0446 4.0446 0.0000 19 C 6.0139 6.0000 -0.0139 3.8453 3.8453 0.0000 20 C 6.0529 6.0000 -0.0529 3.8808 3.8808 0.0000 21 H 0.8802 1.0000 0.1198 0.9410 0.9410 0.0000 22 H 0.8052 1.0000 0.1948 0.9306 0.9306 0.0000 23 H 0.7789 1.0000 0.2211 0.9197 0.9197 0.0000 24 H 0.8049 1.0000 0.1951 0.9334 0.9334 0.0000 25 H 0.8214 1.0000 0.1786 0.9438 0.9438 0.0000 26 H 0.8790 1.0000 0.1210 0.9397 0.9397 0.0000 27 H 0.7818 1.0000 0.2182 0.9227 0.9227 0.0000 28 H 0.8088 1.0000 0.1912 0.9321 0.9321 0.0000 29 H 0.8848 1.0000 0.1152 0.9426 0.9426 0.0000 30 H 0.8767 1.0000 0.1233 0.9386 0.9386 0.0000 31 H 0.8272 1.0000 0.1728 0.9462 0.9462 0.0000 32 H 0.8042 1.0000 0.1958 0.9331 0.9331 0.0000 33 H 0.9080 1.0000 0.0920 0.9434 0.9434 0.0000 34 H 0.7931 1.0000 0.2069 0.9214 0.9214 0.0000 35 H 0.8807 1.0000 0.1193 0.9434 0.9434 0.0000 36 H 0.8796 1.0000 0.1204 0.9510 0.9510 0.0000 37 H 0.9090 1.0000 0.0910 0.9430 0.9430 0.0000 38 H 0.7897 1.0000 0.2103 0.9185 0.9185 0.0000 39 H 0.8794 1.0000 0.1206 0.9486 0.9486 0.0000 40 H 0.8620 1.0000 0.1380 0.9521 0.9521 0.0000 41 H 0.8946 1.0000 0.1054 0.9437 0.9437 0.0000 42 H 0.8029 1.0000 0.1971 0.9292 0.9292 0.0000 43 H 0.9036 1.0000 0.0964 0.9453 0.9453 0.0000 44 H 0.8527 1.0000 0.1473 0.9467 0.9467 0.0000 45 H 0.8822 1.0000 0.1178 0.9421 0.9421 0.0000 46 H 0.8758 1.0000 0.1242 0.9639 0.9639 0.0000 47 H 0.9060 1.0000 0.0940 0.9460 0.9460 0.0000 48 H 0.8503 1.0000 0.1497 0.9452 0.9452 0.0000 49 H 0.8970 1.0000 0.1030 0.9446 0.9446 0.0000 50 H 0.8055 1.0000 0.1945 0.9294 0.9294 0.0000 51 H 0.8802 1.0000 0.1198 0.9491 0.9491 0.0000 52 H 0.8662 1.0000 0.1338 0.9530 0.9530 0.0000 Mayer bond orders larger than 0.1 B( 0-Cr, 1-O ) : 1.8418 B( 0-Cr, 2-N ) : 0.3608 B( 0-Cr, 3-N ) : 0.3568 B( 0-Cr, 4-N ) : 0.3593 B( 0-Cr, 5-N ) : 0.3615 B( 0-Cr, 6-Cl) : 0.5642 B( 0-Cr, 7-C ) : 0.1844 B( 0-Cr, 11-C ) : 0.1418 B( 0-Cr, 19-C ) : 0.1799 B( 0-Cr, 20-C ) : 0.1393 B( 2-N , 7-C ) : 1.0021 B( 2-N , 12-C ) : 1.0014 B( 2-N , 17-C ) : 0.9862 B( 3-N , 10-C ) : 0.9910 B( 3-N , 11-C ) : 1.0225 B( 3-N , 18-C ) : 1.0060 B( 4-N , 8-C ) : 0.9902 B( 4-N , 16-C ) : 1.0080 B( 4-N , 20-C ) : 1.0258 B( 5-N , 14-C ) : 1.0005 B( 5-N , 15-C ) : 0.9912 B( 5-N , 19-C ) : 1.0110 B( 7-C , 21-H ) : 0.8931 B( 7-C , 22-H ) : 0.8619 B( 7-C , 23-H ) : 0.8504 B( 8-C , 9-C ) : 1.1406 B( 8-C , 33-H ) : 0.8693 B( 8-C , 34-H ) : 0.8100 B( 9-C , 10-C ) : 1.1498 B( 9-C , 35-H ) : 0.8895 B( 9-C , 36-H ) : 0.9079 B( 10-C , 37-H ) : 0.8678 B( 10-C , 38-H ) : 0.8095 B( 11-C , 24-H ) : 0.8688 B( 11-C , 25-H ) : 0.8705 B( 11-C , 26-H ) : 0.9088 B( 12-C , 13-C ) : 1.1467 B( 12-C , 43-H ) : 0.8807 B( 12-C , 44-H ) : 0.8506 B( 13-C , 14-C ) : 1.1490 B( 13-C , 45-H ) : 0.8907 B( 13-C , 46-H ) : 0.8851 B( 14-C , 47-H ) : 0.8802 B( 14-C , 48-H ) : 0.8515 B( 15-C , 16-C ) : 1.1746 B( 15-C , 49-H ) : 0.8660 B( 15-C , 50-H ) : 0.8205 B( 16-C , 51-H ) : 0.8600 B( 16-C , 52-H ) : 0.8667 B( 17-C , 18-C ) : 1.1742 B( 17-C , 41-H ) : 0.8667 B( 17-C , 42-H ) : 0.8207 B( 18-C , 39-H ) : 0.8587 B( 18-C , 40-H ) : 0.8648 B( 19-C , 27-H ) : 0.8507 B( 19-C , 28-H ) : 0.8645 B( 19-C , 29-H ) : 0.8912 B( 20-C , 30-H ) : 0.9080 B( 20-C , 31-H ) : 0.8676 B( 20-C , 32-H ) : 0.8694 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 2 min 41 sec Total time .... 161.062 sec Sum of individual times .... 158.819 sec ( 98.6%) Fock matrix formation .... 151.337 sec ( 94.0%) Split-RI-J .... 16.831 sec ( 11.1% of F) Chain of spheres X .... 107.050 sec ( 70.7% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 11.233 sec ( 7.4% of F) Basis function eval. .... 1.128 sec ( 10.0% of XC) Density eval. .... 2.305 sec ( 20.5% of XC) XC-Functional eval. .... 0.156 sec ( 1.4% of XC) XC-Potential eval. .... 2.760 sec ( 24.6% of XC) Diagonalization .... 2.383 sec ( 1.5%) Density matrix formation .... 0.140 sec ( 0.1%) Population analysis .... 0.183 sec ( 0.1%) Initial guess .... 0.610 sec ( 0.4%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 1.559 sec ( 1.0%) Grid generation .... 2.607 sec ( 1.6%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2349.213590628750 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 019_Freq_O-.gbw Electron density file ... 019_Freq_O-.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.029063, 0.033840 -0.015205) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 1.09922 -1.25679 -6.75292 Nuclear contribution : -1.27326 1.44775 7.87762 ----------------------------------------- Total Dipole Moment : -0.17404 0.19096 1.12470 ----------------------------------------- Magnitude (a.u.) : 1.15399 Magnitude (Debye) : 2.93322 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.011491 0.010533 0.008190 Rotational constants in MHz : 344.486098 315.776385 245.541877 Dipole components along the rotational axes: x,y,z [a.u.] : 0.234468 -0.009220 1.129887 x,y,z [Debye]: 0.595970 -0.023434 2.871944 ************************************************************ * 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 ... 53 Basis set dimensions ... 516 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 ( 1.2 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 199.8 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 1.2 sec) Transforming the overlap derivative matrices ... done ( 0.4 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 27.1 sec) Making the Q(x) pseudodensities ... done ( 1.0 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 0.5 sec) Calculating energy weighted overlap derivatives ... done ( 0.2 sec) Two electron integral derivatives (RI) ... done ( 123.3 sec) Exchange-correlation integral derivatives ... done ( 187.8 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 1.3 sec) Response fock operator R(S(x)) (RIJCOSX) ... done ( 176.3 sec) XC Response fock operator R(S(x)) ... done ( 78.8 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.1 sec) Transforming and finalizing RHSs ... done ( 9.1 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.047353809954 CP-SCF ITERATION 2: 0.010944616949 CP-SCF ITERATION 3: 0.004655944911 CP-SCF ITERATION 4: 0.000603528815 CP-SCF ITERATION 5: 0.000151877056 CP-SCF ITERATION 6: 0.000027567286 CP-SCF ITERATION 7: 0.000008633222 CP-SCF ITERATION 8: 0.000001636423 CP-SCF ITERATION 9: 0.000000231415 CP-SCF ITERATION 10: 0.000000053617 CP-SCF ITERATION 11: 0.000000016473 CP-SCF ITERATION 12: 0.000000009999 IBatch 2 (of 2) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.002352309109 CP-SCF ITERATION 2: 0.000260180490 CP-SCF ITERATION 3: 0.000025907879 CP-SCF ITERATION 4: 0.000006344287 CP-SCF ITERATION 5: 0.000001893186 CP-SCF ITERATION 6: 0.000000531555 CP-SCF ITERATION 7: 0.000000138778 CP-SCF ITERATION 8: 0.000000033233 CP-SCF ITERATION 9: 0.000000009492 ... done ( 2103.1 sec) Forming perturbed density Hessian contributions ... done ( 4.0 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 ( 3.0 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.2 sec) 2nd integral derivative contribs (RI) ... done ( 502.7 sec) Exchange-correlation Hessian ... done ( 74.3 sec) Dipol derivatives ... done ( 8.7 sec) Total SCF Hessian time: 0 days 0 hours 58 min 53 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2310.6 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: 68.33 cm**-1 7: 104.46 cm**-1 8: 105.65 cm**-1 9: 141.19 cm**-1 10: 145.10 cm**-1 11: 162.13 cm**-1 12: 165.64 cm**-1 13: 182.52 cm**-1 14: 192.80 cm**-1 15: 196.20 cm**-1 16: 201.21 cm**-1 17: 207.39 cm**-1 18: 227.37 cm**-1 19: 234.46 cm**-1 20: 255.26 cm**-1 21: 258.21 cm**-1 22: 262.62 cm**-1 23: 267.90 cm**-1 24: 277.97 cm**-1 25: 286.04 cm**-1 26: 294.16 cm**-1 27: 297.71 cm**-1 28: 302.12 cm**-1 29: 314.66 cm**-1 30: 325.24 cm**-1 31: 339.65 cm**-1 32: 350.13 cm**-1 33: 389.29 cm**-1 34: 393.30 cm**-1 35: 404.54 cm**-1 36: 412.85 cm**-1 37: 437.47 cm**-1 38: 442.42 cm**-1 39: 452.35 cm**-1 40: 469.91 cm**-1 41: 478.27 cm**-1 42: 484.07 cm**-1 43: 506.65 cm**-1 44: 507.73 cm**-1 45: 524.65 cm**-1 46: 583.15 cm**-1 47: 585.37 cm**-1 48: 720.52 cm**-1 49: 734.56 cm**-1 50: 769.19 cm**-1 51: 776.75 cm**-1 52: 821.52 cm**-1 53: 861.62 cm**-1 54: 864.82 cm**-1 55: 871.50 cm**-1 56: 883.07 cm**-1 57: 922.51 cm**-1 58: 930.82 cm**-1 59: 957.39 cm**-1 60: 962.96 cm**-1 61: 980.34 cm**-1 62: 992.26 cm**-1 63: 997.88 cm**-1 64: 1017.17 cm**-1 65: 1017.79 cm**-1 66: 1030.43 cm**-1 67: 1056.81 cm**-1 68: 1059.07 cm**-1 69: 1068.41 cm**-1 70: 1089.20 cm**-1 71: 1095.63 cm**-1 72: 1112.88 cm**-1 73: 1116.78 cm**-1 74: 1122.79 cm**-1 75: 1136.85 cm**-1 76: 1150.42 cm**-1 77: 1152.25 cm**-1 78: 1154.46 cm**-1 79: 1169.40 cm**-1 80: 1181.47 cm**-1 81: 1204.59 cm**-1 82: 1222.21 cm**-1 83: 1226.61 cm**-1 84: 1232.63 cm**-1 85: 1253.01 cm**-1 86: 1269.73 cm**-1 87: 1277.79 cm**-1 88: 1286.10 cm**-1 89: 1287.32 cm**-1 90: 1305.77 cm**-1 91: 1317.08 cm**-1 92: 1326.80 cm**-1 93: 1338.84 cm**-1 94: 1345.49 cm**-1 95: 1362.94 cm**-1 96: 1369.90 cm**-1 97: 1370.89 cm**-1 98: 1375.65 cm**-1 99: 1393.16 cm**-1 100: 1393.52 cm**-1 101: 1396.89 cm**-1 102: 1397.30 cm**-1 103: 1409.21 cm**-1 104: 1410.43 cm**-1 105: 1415.20 cm**-1 106: 1415.88 cm**-1 107: 1418.34 cm**-1 108: 1419.57 cm**-1 109: 1421.45 cm**-1 110: 1425.72 cm**-1 111: 1430.08 cm**-1 112: 1432.82 cm**-1 113: 1433.48 cm**-1 114: 1434.86 cm**-1 115: 1439.19 cm**-1 116: 1439.73 cm**-1 117: 1441.19 cm**-1 118: 1445.02 cm**-1 119: 1446.64 cm**-1 120: 1450.72 cm**-1 121: 1452.50 cm**-1 122: 1456.70 cm**-1 123: 1459.61 cm**-1 124: 1463.19 cm**-1 125: 1464.50 cm**-1 126: 1471.98 cm**-1 127: 2980.12 cm**-1 128: 2981.09 cm**-1 129: 2992.69 cm**-1 130: 2993.36 cm**-1 131: 2995.95 cm**-1 132: 2996.49 cm**-1 133: 2999.76 cm**-1 134: 3000.32 cm**-1 135: 3001.79 cm**-1 136: 3002.95 cm**-1 137: 3027.66 cm**-1 138: 3032.31 cm**-1 139: 3042.54 cm**-1 140: 3047.10 cm**-1 141: 3085.44 cm**-1 142: 3093.22 cm**-1 143: 3108.93 cm**-1 144: 3110.32 cm**-1 145: 3127.92 cm**-1 146: 3132.13 cm**-1 147: 3132.90 cm**-1 148: 3135.53 cm**-1 149: 3136.57 cm**-1 150: 3137.85 cm**-1 151: 3138.55 cm**-1 152: 3140.04 cm**-1 153: 3140.72 cm**-1 154: 3142.38 cm**-1 155: 3187.23 cm**-1 156: 3188.25 cm**-1 157: 3189.10 cm**-1 158: 3193.21 cm**-1 ------------ NORMAL MODES ------------ These modes are the Cartesian displacements weighted by the diagonal matrix M(i,i)=1/sqrt(m[i]) where m[i] is the mass of the displaced atom Thus, these vectors are normalized but *not* orthogonal 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 0.000000 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0.016079 -0.043417 -0.000139 156 0.002088 0.012109 -0.000606 0.019780 -0.059968 0.000030 157 0.002731 0.015616 -0.001341 0.032360 -0.100233 -0.000121 158 0.009053 0.041696 -0.003945 0.078872 -0.238561 0.000718 156 157 158 0 0.000020 -0.000014 -0.000002 1 0.000015 -0.000008 -0.000002 2 -0.000012 -0.000012 -0.000014 3 -0.000004 0.000017 -0.000000 4 -0.000014 -0.000002 0.000009 5 -0.000004 -0.000000 -0.000011 6 -0.000012 -0.000011 0.000001 7 0.000068 0.000012 0.000014 8 0.000029 0.000004 -0.000001 9 0.000152 -0.000094 -0.000390 10 0.000013 -0.000019 -0.000025 11 -0.000211 0.000118 0.000343 12 0.000073 -0.000023 0.000050 13 0.000340 -0.000121 0.000276 14 0.000355 -0.000140 0.000188 15 -0.000131 -0.000264 -0.000010 16 0.000055 0.000090 -0.000000 17 0.000024 0.000059 0.000004 18 -0.000085 0.000104 -0.000043 19 -0.000035 0.000080 0.000085 20 0.000000 -0.000033 0.000045 21 -0.005043 -0.000818 0.001181 22 0.022962 0.004487 -0.004621 23 -0.004945 -0.000740 0.001196 24 -0.000111 0.000003 -0.000334 25 -0.000022 0.000062 0.000212 26 -0.000216 0.000048 -0.000537 27 -0.000201 0.000004 -0.001262 28 0.000330 -0.000049 0.001417 29 -0.000659 0.000066 -0.003148 30 -0.000105 0.000033 -0.000134 31 0.000046 0.000006 0.000419 32 -0.000049 -0.000012 -0.000579 33 0.038722 -0.022433 -0.076557 34 -0.004705 0.002525 0.007405 35 -0.011749 0.006478 0.019948 36 -0.000005 -0.000000 0.000022 37 -0.000073 0.000026 0.000015 38 -0.000038 0.000064 0.000021 39 -0.000007 -0.000043 0.000005 40 -0.000004 -0.000028 -0.000007 41 0.000653 0.001001 -0.000090 42 0.000115 0.000308 -0.000017 43 -0.000028 -0.000011 -0.000008 44 -0.000047 -0.000157 0.000024 45 0.000140 -0.000045 0.000100 46 -0.000103 -0.000348 0.000036 47 0.000099 -0.000485 0.000201 48 -0.000123 -0.000354 0.000005 49 0.000221 -0.001567 0.000484 50 0.001121 -0.004039 0.001595 51 0.000165 0.000054 -0.000052 52 0.000062 -0.000026 -0.000142 53 -0.000296 -0.000007 0.000281 54 0.000812 -0.000146 -0.000736 55 0.000002 0.000034 0.000099 56 -0.002308 0.000568 0.002573 57 -0.032366 -0.077369 0.004026 58 0.013002 0.031553 -0.001774 59 -0.007236 -0.017926 0.001089 60 -0.001156 0.000716 0.000252 61 0.069502 -0.028620 0.045753 62 0.023104 -0.009880 0.013470 63 0.008491 0.000760 -0.002835 64 0.003710 0.000555 -0.000920 65 0.002060 0.000159 -0.000692 66 -0.016744 -0.003480 0.003194 67 -0.132523 -0.027506 0.025389 68 -0.071002 -0.014799 0.013557 69 0.069158 0.012655 -0.014659 70 -0.145082 -0.026500 0.030801 71 0.127147 0.023216 -0.027107 72 -0.132109 0.074176 0.237659 73 0.099396 -0.056055 -0.181074 74 0.208043 -0.117105 -0.377199 75 -0.328489 0.193124 0.683644 76 -0.033568 0.019623 0.068511 77 -0.061842 0.036326 0.128366 78 0.002389 -0.001085 -0.001617 79 -0.008772 0.006294 0.028860 80 -0.002141 0.001479 0.006201 81 0.193798 0.468330 -0.025618 82 -0.135955 -0.328373 0.017940 83 0.187764 0.454009 -0.024891 84 0.199408 0.473127 -0.023777 85 -0.008052 -0.019173 0.000964 86 -0.105817 -0.250890 0.012587 87 -0.007740 -0.019272 0.001298 88 -0.012259 -0.031618 0.002536 89 0.003286 0.008494 -0.000663 90 -0.004880 0.000876 -0.009927 91 0.007269 -0.003185 0.003930 92 0.002384 -0.000832 0.002647 93 -0.135858 0.055294 -0.093598 94 -0.567205 0.230634 -0.393147 95 0.106553 -0.043413 0.073365 96 0.153086 -0.064825 0.094500 97 -0.268525 0.113831 -0.163695 98 -0.389420 0.164483 -0.238649 99 0.001197 -0.000293 0.001898 100 0.000056 -0.000033 -0.000000 101 -0.000440 0.000266 -0.000277 102 -0.000465 0.000332 0.001809 103 0.000413 -0.000489 -0.002567 104 -0.001666 0.001094 0.003801 105 -0.000770 0.000021 -0.003419 106 0.001012 -0.000019 0.003951 107 0.001785 -0.000058 0.007647 108 0.003986 -0.000470 0.018389 109 -0.004425 0.000473 -0.021289 110 0.007971 -0.000881 0.038027 111 0.000132 -0.000064 -0.000426 112 0.000362 -0.000270 -0.002537 113 0.000262 -0.000134 -0.000419 114 0.001155 -0.000473 0.001927 115 -0.001246 0.000455 -0.001758 116 0.002794 -0.001124 0.002700 117 0.000673 -0.000232 -0.000930 118 0.005183 -0.001515 -0.006393 119 0.003522 -0.001038 -0.004443 120 -0.012785 0.003214 0.014624 121 -0.004342 0.000993 0.004753 122 0.025140 -0.005467 -0.026451 123 -0.001278 -0.000279 0.000396 124 -0.000230 -0.000085 0.000119 125 -0.000171 -0.000099 -0.000036 126 -0.001020 -0.000076 0.001240 127 -0.000795 0.000124 0.001091 128 0.002945 -0.000293 -0.003869 129 0.000385 -0.000169 -0.000389 130 -0.000145 -0.000066 0.000031 131 0.000293 0.000044 -0.000077 132 -0.000390 0.000210 0.000113 133 0.000261 -0.000349 -0.000086 134 0.001404 -0.000670 -0.000341 135 -0.001219 -0.001700 0.000028 136 0.001337 0.001997 -0.000015 137 -0.000924 -0.001348 0.000015 138 0.001330 0.002045 -0.000169 139 -0.001559 -0.002289 0.000201 140 -0.008655 -0.013203 0.001231 141 0.000074 0.000108 0.000025 142 -0.000539 -0.001965 0.000313 143 0.000391 0.001002 -0.000061 144 -0.000391 -0.001137 0.000076 145 0.000728 0.001817 -0.000170 146 0.002178 0.005626 -0.000415 147 0.000181 0.000863 -0.000128 148 0.000664 0.002754 -0.000249 149 -0.000268 -0.000532 -0.000016 150 -0.001017 0.000945 -0.000837 151 -0.000835 0.000814 -0.000814 152 -0.003352 0.002550 -0.002651 153 0.003411 -0.008784 0.004077 154 0.000203 0.000388 -0.000007 155 -0.002305 0.006044 -0.002845 156 -0.002777 0.011202 -0.004309 157 -0.006235 0.021071 -0.008676 158 -0.009443 0.046462 -0.016617 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 6: 68.33 0.760542 ( 0.488409 -0.465592 0.552471) 7: 104.46 15.388407 ( -0.992576 -3.790934 0.178942) 8: 105.65 16.264394 ( -3.834208 1.163866 -0.456788) 9: 141.19 4.613795 ( 1.633309 1.384022 -0.174866) 10: 145.10 72.297005 ( -0.057209 0.176797 8.500734) 11: 162.13 0.363928 ( 0.207217 -0.186312 0.535048) 12: 165.64 0.069447 ( 0.149368 0.214219 -0.035310) 13: 182.52 2.407603 ( -1.223914 -0.947872 0.105718) 14: 192.80 0.568190 ( 0.457590 -0.472434 0.368250) 15: 196.20 0.137500 ( -0.123240 0.149570 -0.316135) 16: 201.21 2.046779 ( -0.964682 -1.056244 -0.022723) 17: 207.39 0.010072 ( 0.034031 0.071813 0.061292) 18: 227.37 7.040314 ( 1.623434 -1.874556 -0.943830) 19: 234.46 1.094105 ( -0.571896 0.833075 -0.270232) 20: 255.26 0.372967 ( 0.601243 -0.029226 0.103050) 21: 258.21 1.918894 ( 0.387782 -0.583573 -1.194974) 22: 262.62 9.274592 ( -2.048770 -2.253192 0.016143) 23: 267.90 17.090745 ( 2.906130 -2.925535 -0.293942) 24: 277.97 0.990800 ( 0.520755 -0.848263 0.008073) 25: 286.04 0.800636 ( 0.843312 0.288673 -0.078287) 26: 294.16 41.290035 ( -4.398377 -4.684234 -0.047616) 27: 297.71 101.432177 ( -6.663825 7.540865 -0.401203) 28: 302.12 14.381624 ( 2.862938 2.486949 0.017230) 29: 314.66 6.685137 ( -1.454881 1.942001 -0.892799) 30: 325.24 89.863492 ( -7.280641 -6.070228 -0.089934) 31: 339.65 0.048900 ( 0.129329 -0.179095 0.009926) 32: 350.13 19.187618 ( -2.894681 3.045575 1.238107) 33: 389.29 10.346029 ( -2.456195 -2.074918 -0.088590) 34: 393.30 0.874799 ( 0.368771 -0.441168 -0.737684) 35: 404.54 21.151966 ( 3.691506 2.742154 -0.073083) 36: 412.85 9.802111 ( 1.554008 -2.694786 0.353974) 37: 437.47 3.482941 ( -0.992828 1.315751 0.875232) 38: 442.42 0.247337 ( 0.488965 0.068796 0.059308) 39: 452.35 46.016017 ( 4.357153 -5.181127 -0.432621) 40: 469.91 23.194744 ( 3.654150 3.136439 -0.068417) 41: 478.27 70.937976 ( 6.366204 5.513949 -0.076028) 42: 484.07 5.324708 ( 1.489130 -0.296677 1.737580) 43: 506.65 6.704331 ( -2.012687 -1.625520 -0.105395) 44: 507.73 0.142057 ( -0.356296 -0.072444 0.099306) 45: 524.65 19.255544 ( -2.907826 3.280817 -0.190595) 46: 583.15 0.077282 ( 0.064708 -0.266807 0.043695) 47: 585.37 20.001326 ( 2.773981 -3.182650 -1.475499) 48: 720.52 52.489441 ( -3.917112 4.456089 -4.157998) 49: 734.56 307.599980 ( -1.616394 1.813132 17.369508) 50: 769.19 16.537289 ( -0.379086 0.492821 -4.018795) 51: 776.75 0.054944 ( -0.066791 -0.042018 -0.220721) 52: 821.52 144.019749 ( 9.124489 7.794888 0.056344) 53: 861.62 2.463161 ( 1.118209 1.097253 0.093837) 54: 864.82 0.463283 ( 0.485457 -0.474780 -0.046896) 55: 871.50 1.219016 ( 0.304200 -0.243407 1.033069) 56: 883.07 8.942565 ( -2.203299 -2.019480 0.098676) 57: 922.51 41.454810 ( 4.175215 -4.890272 0.328078) 58: 930.82 0.459244 ( 0.580444 0.344298 0.061548) 59: 957.39 7.911978 ( 1.813410 -2.145181 0.147372) 60: 962.96 0.387381 ( 0.397998 0.478199 0.017451) 61: 980.34 6.269461 ( 1.470534 -1.613880 -1.225717) 62: 992.26 136.356546 ( -7.431747 9.005226 -0.177730) 63: 997.88 20.463666 ( -3.897571 -2.296134 0.019369) 64: 1017.17 48.292686 ( -6.436075 -2.570623 0.511391) 65: 1017.79 77.262951 ( 4.033660 -7.483293 -2.234472) 66: 1030.43 17.365141 ( -2.720563 2.953035 1.115016) 67: 1056.81 36.144769 ( 4.456036 3.984173 0.644106) 68: 1059.07 25.271239 ( -0.571911 -0.644535 4.952649) 69: 1068.41 8.306454 ( 1.401041 -1.531470 1.999534) 70: 1089.20 1.464777 ( 0.799212 -0.903283 -0.100579) 71: 1095.63 18.125664 ( -3.204801 -2.801999 -0.060980) 72: 1112.88 0.315848 ( -0.452433 -0.331720 0.033380) 73: 1116.78 0.728502 ( 0.689553 0.501417 0.039993) 74: 1122.79 0.161179 ( 0.277535 0.272347 -0.099906) 75: 1136.85 40.840124 ( 1.662882 -2.085948 5.807217) 76: 1150.42 0.150994 ( 0.321463 0.218130 -0.008648) 77: 1152.25 2.452621 ( -1.209844 -0.984191 -0.142363) 78: 1154.46 20.456344 ( 1.087634 -1.347689 4.178173) 79: 1169.40 21.914025 ( -1.221986 1.568505 -4.237991) 80: 1181.47 20.971256 ( 3.482865 2.969165 0.158017) 81: 1204.59 6.250604 ( 0.882797 -1.030946 2.099625) 82: 1222.21 5.053993 ( 0.045564 0.175912 2.240752) 83: 1226.61 2.172168 ( -1.160971 -0.883110 0.210789) 84: 1232.63 10.498664 ( -1.954072 2.440348 0.851451) 85: 1253.01 13.284516 ( -2.776749 -2.360964 -0.005263) 86: 1269.73 1.193545 ( 0.759825 0.759024 -0.200236) 87: 1277.79 4.208885 ( -1.562981 -1.328647 0.025948) 88: 1286.10 1.084171 ( -0.817152 -0.624230 0.163617) 89: 1287.32 8.613356 ( 0.915723 -1.166414 -2.532644) 90: 1305.77 29.986726 ( -0.826607 1.264214 5.263574) 91: 1317.08 1.779644 ( 1.061937 0.787440 -0.178526) 92: 1326.80 4.424525 ( 1.642315 1.306654 -0.141354) 93: 1338.84 3.261692 ( -0.128980 0.229544 -1.786719) 94: 1345.49 28.959204 ( 1.654508 -2.053759 -4.690829) 95: 1362.94 0.768013 ( 0.706288 0.498522 0.143689) 96: 1369.90 36.765453 ( 3.266700 -3.827545 3.382901) 97: 1370.89 5.872497 ( -1.773534 -1.651384 -0.001596) 98: 1375.65 0.956722 ( 0.679217 0.703616 0.017606) 99: 1393.16 7.157555 ( -0.910628 -2.508352 0.190996) 100: 1393.52 7.358267 ( -2.580484 -0.829931 -0.102881) 101: 1396.89 2.022964 ( 0.028661 1.366067 0.394974) 102: 1397.30 2.419813 ( 1.494835 -0.140130 -0.406994) 103: 1409.21 11.173363 ( -0.369677 1.240059 -3.082038) 104: 1410.43 32.353529 ( 4.381858 3.583860 0.555693) 105: 1415.20 2.825471 ( 0.339425 -0.836352 -1.418019) 106: 1415.88 18.487592 ( -1.589896 1.687406 3.621117) 107: 1418.34 4.672092 ( 1.105616 -1.333630 -1.292725) 108: 1419.57 5.097484 ( 1.721962 1.404698 -0.398939) 109: 1421.45 38.152403 ( -4.013356 4.606831 0.906909) 110: 1425.72 0.446023 ( 0.457178 0.482085 0.067868) 111: 1430.08 5.767812 ( -1.008714 1.325522 1.730116) 112: 1432.82 3.754324 ( 1.466559 -0.094150 1.262800) 113: 1433.48 2.600167 ( -0.126350 1.228101 -1.037290) 114: 1434.86 0.718489 ( -0.696911 -0.454023 0.163302) 115: 1439.19 14.491643 ( 0.192399 3.595956 -1.234393) 116: 1439.73 57.122794 ( -6.359762 -4.035857 -0.622964) 117: 1441.19 13.953402 ( 0.990870 -2.029905 2.975074) 118: 1445.02 29.801654 ( 4.596234 2.879299 -0.621231) 119: 1446.64 26.198786 ( -2.841948 3.906658 1.691193) 120: 1450.72 60.299355 ( 5.662111 5.286808 0.538075) 121: 1452.50 13.779120 ( 0.359603 -0.758535 3.615858) 122: 1456.70 0.380303 ( -0.394415 -0.465726 -0.088539) 123: 1459.61 8.682704 ( 1.760285 -1.687613 -1.654105) 124: 1463.19 45.991677 ( 3.427161 -3.905530 4.358104) 125: 1464.50 1.192125 ( 0.789050 0.717153 -0.234983) 126: 1471.98 51.353478 ( -0.650245 0.636461 7.108135) 127: 2980.12 110.201796 ( 6.995432 7.804623 0.594641) 128: 2981.09 128.023587 ( -7.803233 7.052148 4.171374) 129: 2992.69 41.835924 ( -5.717076 -1.563503 2.589675) 130: 2993.36 34.290590 ( -0.877021 -4.575632 -3.547536) 131: 2995.95 30.517761 ( 0.286540 -5.514804 0.150296) 132: 2996.49 76.384912 ( -8.558984 1.570415 -0.813944) 133: 2999.76 274.207070 ( 5.110658 15.431256 -3.156675) 134: 3000.32 45.064957 ( -3.718823 -5.575598 0.384735) 135: 3001.79 212.365801 ( 13.777334 -2.094526 4.261905) 136: 3002.95 8.439582 ( -2.151474 1.425831 -1.333323) 137: 3027.66 105.425657 ( -6.424203 -7.957999 -0.908587) 138: 3032.31 74.818281 ( 7.703338 3.793802 -1.041124) 139: 3042.54 55.460032 ( -4.873898 5.473843 1.319924) 140: 3047.10 36.620752 ( -3.809676 4.469542 1.459558) 141: 3085.44 20.048543 ( -1.239390 1.442928 -4.053445) 142: 3093.22 17.663694 ( -1.770133 2.108334 -3.175729) 143: 3108.93 12.754548 ( -1.716677 0.214708 3.124335) 144: 3110.32 13.068013 ( -0.091951 1.635790 3.222382) 145: 3127.92 3.340172 ( 0.681570 0.701305 1.543958) 146: 3132.13 4.926632 ( -0.144539 -0.411184 -2.176389) 147: 3132.90 1.808722 ( -0.644450 -0.759185 0.903905) 148: 3135.53 1.412204 ( -0.022549 -0.441313 -1.103149) 149: 3136.57 8.008873 ( -2.437003 -0.469378 -1.359991) 150: 3137.85 10.981096 ( -2.167171 -2.430303 0.614893) 151: 3138.55 6.842600 ( -0.271682 -1.984919 1.681929) 152: 3140.04 1.270378 ( 0.608557 0.728315 0.607942) 153: 3140.72 22.208801 ( 1.157227 1.218525 4.402820) 154: 3142.38 30.336559 ( -1.603977 -0.510770 5.244324) 155: 3187.23 4.027214 ( 0.541349 -1.877101 0.458962) 156: 3188.25 15.243530 ( 1.091346 3.716574 -0.489464) 157: 3189.10 12.454427 ( -3.468434 -0.460524 -0.460772) 158: 3193.21 8.746884 ( -2.501570 1.383366 -0.758507) The first frequency considered to be a vibration is 6 The total number of vibrations considered is 153 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 359.89 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. 68.33 E(vib) ... 0.50 freq. 104.46 E(vib) ... 0.46 freq. 105.65 E(vib) ... 0.45 freq. 141.19 E(vib) ... 0.41 freq. 145.10 E(vib) ... 0.41 freq. 162.13 E(vib) ... 0.39 freq. 165.64 E(vib) ... 0.39 freq. 182.52 E(vib) ... 0.37 freq. 192.80 E(vib) ... 0.36 freq. 196.20 E(vib) ... 0.36 freq. 201.21 E(vib) ... 0.35 freq. 207.39 E(vib) ... 0.34 freq. 227.37 E(vib) ... 0.33 freq. 234.46 E(vib) ... 0.32 freq. 255.26 E(vib) ... 0.30 freq. 258.21 E(vib) ... 0.30 freq. 262.62 E(vib) ... 0.29 freq. 267.90 E(vib) ... 0.29 freq. 277.97 E(vib) ... 0.28 freq. 286.04 E(vib) ... 0.27 freq. 294.16 E(vib) ... 0.27 freq. 297.71 E(vib) ... 0.27 freq. 302.12 E(vib) ... 0.26 freq. 314.66 E(vib) ... 0.25 freq. 325.24 E(vib) ... 0.24 freq. 339.65 E(vib) ... 0.23 freq. 350.13 E(vib) ... 0.23 freq. 389.29 E(vib) ... 0.20 freq. 393.30 E(vib) ... 0.20 freq. 404.54 E(vib) ... 0.19 freq. 412.85 E(vib) ... 0.19 freq. 437.47 E(vib) ... 0.17 freq. 442.42 E(vib) ... 0.17 freq. 452.35 E(vib) ... 0.16 freq. 469.91 E(vib) ... 0.16 freq. 478.27 E(vib) ... 0.15 freq. 484.07 E(vib) ... 0.15 freq. 506.65 E(vib) ... 0.14 freq. 507.73 E(vib) ... 0.14 freq. 524.65 E(vib) ... 0.13 freq. 583.15 E(vib) ... 0.11 freq. 585.37 E(vib) ... 0.11 freq. 720.52 E(vib) ... 0.07 freq. 734.56 E(vib) ... 0.06 freq. 769.19 E(vib) ... 0.06 freq. 776.75 E(vib) ... 0.05 freq. 821.52 E(vib) ... 0.05 freq. 861.62 E(vib) ... 0.04 freq. 864.82 E(vib) ... 0.04 freq. 871.50 E(vib) ... 0.04 freq. 883.07 E(vib) ... 0.04 freq. 922.51 E(vib) ... 0.03 freq. 930.82 E(vib) ... 0.03 freq. 957.39 E(vib) ... 0.03 freq. 962.96 E(vib) ... 0.03 freq. 980.34 E(vib) ... 0.02 freq. 992.26 E(vib) ... 0.02 freq. 997.88 E(vib) ... 0.02 freq. 1017.17 E(vib) ... 0.02 freq. 1017.79 E(vib) ... 0.02 freq. 1030.43 E(vib) ... 0.02 freq. 1056.81 E(vib) ... 0.02 freq. 1059.07 E(vib) ... 0.02 freq. 1068.41 E(vib) ... 0.02 freq. 1089.20 E(vib) ... 0.02 freq. 1095.63 E(vib) ... 0.02 freq. 1112.88 E(vib) ... 0.01 freq. 1116.78 E(vib) ... 0.01 freq. 1122.79 E(vib) ... 0.01 freq. 1136.85 E(vib) ... 0.01 freq. 1150.42 E(vib) ... 0.01 freq. 1152.25 E(vib) ... 0.01 freq. 1154.46 E(vib) ... 0.01 freq. 1169.40 E(vib) ... 0.01 freq. 1181.47 E(vib) ... 0.01 freq. 1204.59 E(vib) ... 0.01 freq. 1222.21 E(vib) ... 0.01 freq. 1226.61 E(vib) ... 0.01 freq. 1232.63 E(vib) ... 0.01 freq. 1253.01 E(vib) ... 0.01 freq. 1269.73 E(vib) ... 0.01 freq. 1277.79 E(vib) ... 0.01 freq. 1286.10 E(vib) ... 0.01 freq. 1287.32 E(vib) ... 0.01 freq. 1305.77 E(vib) ... 0.01 freq. 1317.08 E(vib) ... 0.01 freq. 1326.80 E(vib) ... 0.01 freq. 1338.84 E(vib) ... 0.01 freq. 1345.49 E(vib) ... 0.01 freq. 1362.94 E(vib) ... 0.01 freq. 1369.90 E(vib) ... 0.01 freq. 1370.89 E(vib) ... 0.01 freq. 1375.65 E(vib) ... 0.01 freq. 1393.16 E(vib) ... 0.00 freq. 1393.52 E(vib) ... 0.00 freq. 1396.89 E(vib) ... 0.00 freq. 1397.30 E(vib) ... 0.00 freq. 1409.21 E(vib) ... 0.00 freq. 1410.43 E(vib) ... 0.00 freq. 1415.20 E(vib) ... 0.00 freq. 1415.88 E(vib) ... 0.00 freq. 1418.34 E(vib) ... 0.00 freq. 1419.57 E(vib) ... 0.00 freq. 1421.45 E(vib) ... 0.00 freq. 1425.72 E(vib) ... 0.00 freq. 1430.08 E(vib) ... 0.00 freq. 1432.82 E(vib) ... 0.00 freq. 1433.48 E(vib) ... 0.00 freq. 1434.86 E(vib) ... 0.00 freq. 1439.19 E(vib) ... 0.00 freq. 1439.73 E(vib) ... 0.00 freq. 1441.19 E(vib) ... 0.00 freq. 1445.02 E(vib) ... 0.00 freq. 1446.64 E(vib) ... 0.00 freq. 1450.72 E(vib) ... 0.00 freq. 1452.50 E(vib) ... 0.00 freq. 1456.70 E(vib) ... 0.00 freq. 1459.61 E(vib) ... 0.00 freq. 1463.19 E(vib) ... 0.00 freq. 1464.50 E(vib) ... 0.00 freq. 1471.98 E(vib) ... 0.00 freq. 2980.12 E(vib) ... 0.00 freq. 2981.09 E(vib) ... 0.00 freq. 2992.69 E(vib) ... 0.00 freq. 2993.36 E(vib) ... 0.00 freq. 2995.95 E(vib) ... 0.00 freq. 2996.49 E(vib) ... 0.00 freq. 2999.76 E(vib) ... 0.00 freq. 3000.32 E(vib) ... 0.00 freq. 3001.79 E(vib) ... 0.00 freq. 3002.95 E(vib) ... 0.00 freq. 3027.66 E(vib) ... 0.00 freq. 3032.31 E(vib) ... 0.00 freq. 3042.54 E(vib) ... 0.00 freq. 3047.10 E(vib) ... 0.00 freq. 3085.44 E(vib) ... 0.00 freq. 3093.22 E(vib) ... 0.00 freq. 3108.93 E(vib) ... 0.00 freq. 3110.32 E(vib) ... 0.00 freq. 3127.92 E(vib) ... 0.00 freq. 3132.13 E(vib) ... 0.00 freq. 3132.90 E(vib) ... 0.00 freq. 3135.53 E(vib) ... 0.00 freq. 3136.57 E(vib) ... 0.00 freq. 3137.85 E(vib) ... 0.00 freq. 3138.55 E(vib) ... 0.00 freq. 3140.04 E(vib) ... 0.00 freq. 3140.72 E(vib) ... 0.00 freq. 3142.38 E(vib) ... 0.00 freq. 3187.23 E(vib) ... 0.00 freq. 3188.25 E(vib) ... 0.00 freq. 3189.10 E(vib) ... 0.00 freq. 3193.21 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 ... -2349.21359063 Eh Zero point energy ... 0.47405090 Eh 297.47 kcal/mol Thermal vibrational correction ... 0.01978726 Eh 12.42 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 -2348.71691992 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.02261981 Eh 14.19 kcal/mol Non-thermal (ZPE) correction 0.47405090 Eh 297.47 kcal/mol ----------------------------------------------------------------------- Total correction 0.49667070 Eh 311.66 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2348.71691992 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2348.71597571 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: 0.011491 0.010533 0.008190 Vibrational entropy computed according to the QRRHO of S. Grimme Chem.Eur.J. 2012 18 9955 ------- ENTROPY ------- The entropy contributions are T*S = T*(S(el)+S(vib)+S(rot)+S(trans)) S(el) - electronic entropy S(vib) - vibrational entropy S(rot) - rotational entropy S(trans)- translational entropy The entropies will be listed as mutliplied by the temperature to get units of energy Electronic entropy ... 0.00130891 Eh 0.82 kcal/mol Vibrational entropy ... 0.03305573 Eh 20.74 kcal/mol Rotational entropy ... 0.01603710 Eh 10.06 kcal/mol Translational entropy ... 0.02068496 Eh 12.98 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.07108669 Eh 44.61 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2348.71597571 Eh Total entropy correction ... -0.07108669 Eh -44.61 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2348.78706241 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.42652822 Eh 267.65 kcal/mol Timings for individual modules: Sum of individual times ... 3697.948 sec (= 61.632 min) GTO integral calculation ... 1.721 sec (= 0.029 min) 0.0 % SCF iterations ... 161.602 sec (= 2.693 min) 4.4 % Analytical frequency calculation... 3534.624 sec (= 58.910 min) 95.6 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 1 hours 1 minutes 42 seconds 472 msec