***************** * 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 = 009_Freq_OH+.inp | 1> #Calculationg Frequencies for [MnIV(O)(H3buea)]-+H+ Using O3LYP | 2> !UKS MORead 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> %MOInp "009_Opt_OH+.gbw" | 12> | 13> * xyz 0 4 | 14> Mn 0.07654640709033 0.03843753917237 0.16497172651003 newGTO "def2-TZVPP" end | 15> O 0.11660855416394 0.159353663058 1.9664438102687 newGTO "def2-TZVP" end | 16> H 1.00220338304571 -0.04983481342848 2.30826043219879 newGTO "def2-TZVP" end | 17> N 1.96253773883208 0.24582446318078 -0.10993109938283 newGTO "def2-TZVP" end | 18> N -1.72359809515303 0.69267377108094 0.01001103557893 newGTO "def2-TZVP" end | 19> N 0.05925557351585 -1.81854069283091 -0.07747316114353 newGTO "def2-TZVP" end | 20> N 0.04894888671116 0.17657104948947 -1.90849030244427 newGTO "def2-TZVP" end | 21> C -2.58357191630576 1.41503748974474 0.83837494180872 | 22> O -3.72521705184629 1.71556083205359 0.47732009915657 | 23> N -2.06755357239594 1.80162436516963 2.02812506786639 | 24> C -2.71852100318297 2.68152909042327 2.99739114311151 | 25> C -3.06004108426339 4.02933293259041 2.3560966458721 | 26> C -1.7094681186491 2.90143280716843 4.12094253790525 | 27> C -3.98420038368391 2.03573370117207 3.56684061729291 | 28> H -4.70270688318606 1.82542377510863 2.7600360890298 | 29> H -4.46227671543226 2.70522454686324 4.3025630360298 | 30> H -3.73889225677119 1.08727614848458 4.07508271148621 | 31> H -2.14829607935249 4.51524061566862 1.96750276297193 | 32> H -3.51995345890337 4.70175812049371 3.10044922330802 | 33> H -3.76364692948803 3.88915358778159 1.52196244309791 | 34> H -0.79082213768811 3.37846397443605 3.73761152544929 | 35> H -1.43087574190242 1.94693377014732 4.6007218180692 | 36> H -2.13815036300608 3.55894316710999 4.89497052495569 | 37> C -2.27803932168089 0.34715523034103 -1.28763418675203 | 38> C -1.25442909623761 0.7495761571681 -2.31527093900926 | 39> H -3.22224364230477 0.8854170321929 -1.45230949842493 | 40> H -2.50415974491155 -0.73422031702169 -1.34966353435347 | 41> H -1.15941054259294 1.84375790782623 -2.30958311920223 | 42> H -1.5099776350348 0.42578124793391 -3.33801279095953 | 43> C 0.21097197584106 -1.21231951315704 -2.41647606419764 | 44> C 0.70569080657328 -2.14880420461852 -1.33062142718026 | 45> H 0.87431661997351 -1.21214188789306 -3.29702512051754 | 46> H -0.77902355824106 -1.55121693772064 -2.74490375296342 | 47> H 1.79909245956783 -2.0824864298167 -1.21422131983673 | 48> H 0.45369052192701 -3.18500558925633 -1.59996941835151 | 49> C -0.83877506297048 -2.72862535913716 0.47317183532248 | 50> N -1.42199385513884 -2.3252976925516 1.62220302132362 | 51> C -2.37449740498704 -3.09922616479352 2.41786003289917 | 52> C -3.62226110857957 -3.41643074047405 1.59285420105877 | 53> C -2.76032801265232 -2.21838968913567 3.60220878082792 | 54> C -1.72555318589438 -4.38835177778567 2.9287754913404 | 55> H -4.10004370956507 -2.48524314085675 1.24262535273727 | 56> H -4.35297898530014 -3.97259511279966 2.20401867672156 | 57> H -3.36275605870135 -4.0281616116936 0.7156319260783 | 58> H -1.40599501716008 -5.0216490483426 2.08683398646216 | 59> H -2.43901199589036 -4.95811106498912 3.54839776920573 | 60> H -0.84152363030014 -4.15611200186838 3.54755831296443 | 61> H -3.22824015085671 -1.27935022412111 3.26054208708359 | 62> H -1.87777655528693 -1.96441909479661 4.21520536391416 | 63> H -3.48137269750008 -2.74617408171621 4.24723140303165 | 64> O -1.03268986709594 -3.82299100263433 -0.05706903319025 | 65> C 1.17289415283766 1.08023047440369 -2.2115988450208 | 66> C 2.3912458898598 0.67119500451019 -1.42951755563641 | 67> H 0.85781984265861 2.08735896814367 -1.90164459155621 | 68> H 1.37067952145886 1.10235289201051 -3.29783648777109 | 69> H 3.08911009676521 1.52403525626846 -1.37131791779309 | 70> H 2.93858278155857 -0.1459975286267 -1.93636247798044 | 71> C 2.99782082799537 -0.1883181511366 0.69816617746167 | 72> N 2.62548631945517 -1.1196377549847 1.63622407204553 | 73> C 3.54145201427287 -1.77530685587483 2.58023271358819 | 74> C 4.63918961998273 -2.53876410024613 1.83788960673569 | 75> C 2.69257874176547 -2.75406067142728 3.38533027812705 | 76> C 4.15076562078703 -0.73705156127827 3.51864534312101 | 77> O 4.14207314679278 0.23948261058889 0.57863887987167 | 78> H 4.2003499884621 -3.30116769546297 1.17049854236337 | 79> H 5.30022109507759 -3.05312661962691 2.55653930568263 | 80> H 5.24588514891793 -1.84976744394946 1.23047861376538 | 81> H 4.74725966218523 -0.00198997908754 2.9570542905689 | 82> H 4.80790933431785 -1.23416026044389 4.25231099302049 | 83> H 3.36077764343764 -0.2003607035196 4.07254121729118 | 84> H 2.22904441727889 -3.51293304416019 2.7295562938672 | 85> H 1.88988096348209 -2.22953434047659 3.93192287272995 | 86> H 3.3203453709556 -3.28391810837744 4.12060281813784 | 87> H 1.81188261677009 -1.67202457292069 1.35611286218027 | 88> H -1.1073458513913 -1.42914992376189 1.99371794390132 | 89> H -1.15344679827224 1.41442377522299 2.26672241557001 | 90> * | 91> | 92> ****END OF INPUT**** ================================================================================ **************************** * Single Point Calculation * **************************** --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- Mn 0.076546 0.038438 0.164972 O 0.116609 0.159354 1.966444 H 1.002203 -0.049835 2.308260 N 1.962538 0.245824 -0.109931 N -1.723598 0.692674 0.010011 N 0.059256 -1.818541 -0.077473 N 0.048949 0.176571 -1.908490 C -2.583572 1.415037 0.838375 O -3.725217 1.715561 0.477320 N -2.067554 1.801624 2.028125 C -2.718521 2.681529 2.997391 C -3.060041 4.029333 2.356097 C -1.709468 2.901433 4.120943 C -3.984200 2.035734 3.566841 H -4.702707 1.825424 2.760036 H -4.462277 2.705225 4.302563 H -3.738892 1.087276 4.075083 H -2.148296 4.515241 1.967503 H -3.519953 4.701758 3.100449 H -3.763647 3.889154 1.521962 H -0.790822 3.378464 3.737612 H -1.430876 1.946934 4.600722 H -2.138150 3.558943 4.894971 C -2.278039 0.347155 -1.287634 C -1.254429 0.749576 -2.315271 H -3.222244 0.885417 -1.452309 H -2.504160 -0.734220 -1.349664 H -1.159411 1.843758 -2.309583 H -1.509978 0.425781 -3.338013 C 0.210972 -1.212320 -2.416476 C 0.705691 -2.148804 -1.330621 H 0.874317 -1.212142 -3.297025 H -0.779024 -1.551217 -2.744904 H 1.799092 -2.082486 -1.214221 H 0.453691 -3.185006 -1.599969 C -0.838775 -2.728625 0.473172 N -1.421994 -2.325298 1.622203 C -2.374497 -3.099226 2.417860 C -3.622261 -3.416431 1.592854 C -2.760328 -2.218390 3.602209 C -1.725553 -4.388352 2.928775 H -4.100044 -2.485243 1.242625 H -4.352979 -3.972595 2.204019 H -3.362756 -4.028162 0.715632 H -1.405995 -5.021649 2.086834 H -2.439012 -4.958111 3.548398 H -0.841524 -4.156112 3.547558 H -3.228240 -1.279350 3.260542 H -1.877777 -1.964419 4.215205 H -3.481373 -2.746174 4.247231 O -1.032690 -3.822991 -0.057069 C 1.172894 1.080230 -2.211599 C 2.391246 0.671195 -1.429518 H 0.857820 2.087359 -1.901645 H 1.370680 1.102353 -3.297836 H 3.089110 1.524035 -1.371318 H 2.938583 -0.145998 -1.936362 C 2.997821 -0.188318 0.698166 N 2.625486 -1.119638 1.636224 C 3.541452 -1.775307 2.580233 C 4.639190 -2.538764 1.837890 C 2.692579 -2.754061 3.385330 C 4.150766 -0.737052 3.518645 O 4.142073 0.239483 0.578639 H 4.200350 -3.301168 1.170499 H 5.300221 -3.053127 2.556539 H 5.245885 -1.849767 1.230479 H 4.747260 -0.001990 2.957054 H 4.807909 -1.234160 4.252311 H 3.360778 -0.200361 4.072541 H 2.229044 -3.512933 2.729556 H 1.889881 -2.229534 3.931923 H 3.320345 -3.283918 4.120603 H 1.811883 -1.672025 1.356113 H -1.107346 -1.429150 1.993718 H -1.153447 1.414424 2.266722 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 Mn 25.0000 0 54.940 0.144652 0.072636 0.311751 1 O 8.0000 0 15.999 0.220358 0.301135 3.716040 2 H 1.0000 0 1.008 1.893890 -0.094174 4.361980 3 N 7.0000 0 14.007 3.708659 0.464541 -0.207740 4 N 7.0000 0 14.007 -3.257128 1.308964 0.018918 5 N 7.0000 0 14.007 0.111977 -3.436544 -0.146403 6 N 7.0000 0 14.007 0.092500 0.333671 -3.606524 7 C 6.0000 0 12.011 -4.882243 2.674033 1.584299 8 O 8.0000 0 15.999 -7.039640 3.241940 0.902004 9 N 7.0000 0 14.007 -3.907110 3.404577 3.832601 10 C 6.0000 0 12.011 -5.137260 5.067356 5.664248 11 C 6.0000 0 12.011 -5.782640 7.614336 4.452377 12 C 6.0000 0 12.011 -3.230427 5.482913 7.787453 13 C 6.0000 0 12.011 -7.529048 3.846979 6.740352 14 H 1.0000 0 1.008 -8.886828 3.449551 5.215712 15 H 1.0000 0 1.008 -8.432481 5.112134 8.130666 16 H 1.0000 0 1.008 -7.065482 2.054654 7.700790 17 H 1.0000 0 1.008 -4.059691 8.532568 3.718041 18 H 1.0000 0 1.008 -6.651748 8.885035 5.859000 19 H 1.0000 0 1.008 -7.112262 7.349435 2.876092 20 H 1.0000 0 1.008 -1.494437 6.384372 7.063062 21 H 1.0000 0 1.008 -2.703963 3.679172 8.694104 22 H 1.0000 0 1.008 -4.040519 6.725428 9.250154 23 C 6.0000 0 12.011 -4.304870 0.656028 -2.433276 24 C 6.0000 0 12.011 -2.370527 1.416494 -4.375228 25 H 1.0000 0 1.008 -6.089158 1.673196 -2.744467 26 H 1.0000 0 1.008 -4.732176 -1.387475 -2.550494 27 H 1.0000 0 1.008 -2.190968 3.484198 -4.364480 28 H 1.0000 0 1.008 -2.853444 0.804610 -6.307930 29 C 6.0000 0 12.011 0.398679 -2.290952 -4.566478 30 C 6.0000 0 12.011 1.333562 -4.060651 -2.514510 31 H 1.0000 0 1.008 1.652219 -2.290616 -6.230475 32 H 1.0000 0 1.008 -1.472141 -2.931375 -5.187116 33 H 1.0000 0 1.008 3.399792 -3.935329 -2.294546 34 H 1.0000 0 1.008 0.857351 -6.018788 -3.023504 35 C 6.0000 0 12.011 -1.585055 -5.156355 0.894165 36 N 7.0000 0 14.007 -2.687179 -4.394176 3.065519 37 C 6.0000 0 12.011 -4.487150 -5.856689 4.569093 38 C 6.0000 0 12.011 -6.845081 -6.456118 3.010058 39 C 6.0000 0 12.011 -5.216264 -4.192149 6.807188 40 C 6.0000 0 12.011 -3.260823 -8.292783 5.534584 41 H 1.0000 0 1.008 -7.747960 -4.696429 2.348222 42 H 1.0000 0 1.008 -8.225938 -7.507117 4.164992 43 H 1.0000 0 1.008 -6.354688 -7.612122 1.352348 44 H 1.0000 0 1.008 -2.656946 -9.489541 3.943545 45 H 1.0000 0 1.008 -4.609065 -9.369472 6.705500 46 H 1.0000 0 1.008 -1.590249 -7.853913 6.703914 47 H 1.0000 0 1.008 -6.100490 -2.417622 6.161532 48 H 1.0000 0 1.008 -3.548483 -3.712214 7.965584 49 H 1.0000 0 1.008 -6.578841 -5.189517 8.026104 50 O 8.0000 0 15.999 -1.951501 -7.224406 -0.107845 51 C 6.0000 0 12.011 2.216449 2.041340 -4.179316 52 C 6.0000 0 12.011 4.518800 1.268375 -2.701397 53 H 1.0000 0 1.008 1.621045 3.944537 -3.593587 54 H 1.0000 0 1.008 2.590209 2.083145 -6.232008 55 H 1.0000 0 1.008 5.837572 2.880009 -2.591415 56 H 1.0000 0 1.008 5.553117 -0.275895 -3.659195 57 C 6.0000 0 12.011 5.665060 -0.355870 1.319343 58 N 7.0000 0 14.007 4.961450 -2.115809 3.092015 59 C 6.0000 0 12.011 6.692374 -3.354844 4.875933 60 C 6.0000 0 12.011 8.766798 -4.797569 3.473108 61 C 6.0000 0 12.011 5.088236 -5.204420 6.397347 62 C 6.0000 0 12.011 7.843810 -1.392826 6.649276 63 O 8.0000 0 15.999 7.827384 0.452557 1.093469 64 H 1.0000 0 1.008 7.937511 -6.238303 2.211922 65 H 1.0000 0 1.008 10.015966 -5.769573 4.831159 66 H 1.0000 0 1.008 9.913286 -3.495554 2.325268 67 H 1.0000 0 1.008 8.971021 -0.003761 5.588023 68 H 1.0000 0 1.008 9.085632 -2.332225 8.035703 69 H 1.0000 0 1.008 6.350949 -0.378627 7.695988 70 H 1.0000 0 1.008 4.212283 -6.638481 5.158114 71 H 1.0000 0 1.008 3.571357 -4.213209 7.430257 72 H 1.0000 0 1.008 6.274543 -6.205706 7.786811 73 H 1.0000 0 1.008 3.423962 -3.159669 2.562682 74 H 1.0000 0 1.008 -2.092580 -2.700702 3.767581 75 H 1.0000 0 1.008 -2.179699 2.672874 4.283485 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 1.805969920349 0.00000000 0.00000000 H 2 1 0 0.972047644236 110.88980259 0.00000000 N 1 2 3 1.917170885273 96.54408847 338.43012805 N 1 2 3 1.921603000579 94.49811558 185.47737390 N 1 2 3 1.872817837006 101.28703788 75.51018832 N 1 2 3 2.078241390050 172.33286011 258.96653417 C 5 1 2 1.395546873542 134.88139744 18.86897312 O 8 5 1 1.234515489647 121.48494935 179.76971410 N 8 5 1 1.353229361918 115.76995724 2.17009449 C 10 8 5 1.462008086876 125.80477684 173.11136614 C 11 10 8 1.531166155233 110.57396318 302.44979648 C 11 10 8 1.526077686478 106.28522803 184.04147165 C 11 10 8 1.530773883579 111.15356028 64.98246320 H 14 11 10 1.100643176353 110.34540310 299.89113237 H 14 11 10 1.103658665020 110.50128486 179.55626012 H 14 11 10 1.103656573708 110.49235617 59.96882227 H 12 11 10 1.103807245982 110.53048917 301.60577501 H 12 11 10 1.103510663840 110.29330019 181.91156235 H 12 11 10 1.100223296601 110.36639726 61.64350822 H 13 11 10 1.103816940435 110.90882354 60.55618624 H 13 11 10 1.104024583843 111.23641767 299.91187228 H 13 11 10 1.102364578892 110.22878290 180.16807613 C 5 1 2 1.452814943035 110.39972186 198.12707841 C 7 1 2 1.480742889953 108.14913423 288.89700267 H 24 5 1 1.099256805616 110.19118891 191.12985577 H 24 5 1 1.106504026292 111.13005340 72.53233422 H 25 7 1 1.098314426885 107.93526135 87.71658594 H 25 7 1 1.102791500991 110.18941454 206.03859332 C 7 1 2 1.487722423896 106.09134258 169.39208460 C 6 1 2 1.448217205542 109.51271790 209.67091100 H 30 7 1 1.102448542580 109.76139440 219.75222504 H 30 7 1 1.096725749049 107.00313405 103.15879858 H 31 6 1 1.101578053075 109.74838473 77.27584679 H 31 6 1 1.099893537273 108.93374581 195.39905510 C 6 1 2 1.392093041448 127.08314935 54.48204292 N 36 6 1 1.350218512899 114.83290059 334.89387223 C 37 36 6 1.462634052895 125.88544144 181.50129927 C 38 37 36 1.529106806409 110.34484461 299.35813546 C 38 37 36 1.525588447577 106.34983497 180.79855528 C 38 37 36 1.531015366102 110.55076446 61.98044761 H 39 38 37 1.103651578027 110.45336834 301.47136957 H 39 38 37 1.103081792396 110.25582537 181.77754787 H 39 38 37 1.100489186424 110.66873954 61.70955915 H 41 38 37 1.100930676172 110.62071624 298.95674970 H 41 38 37 1.103440476937 110.37101043 178.65577094 H 41 38 37 1.103782473597 110.45031344 59.09708386 H 40 38 37 1.103391596646 110.99176240 60.33125763 H 40 38 37 1.104157121320 111.20146652 299.61042363 H 40 38 37 1.102050809062 110.08019869 180.02323529 O 36 6 1 1.231419705692 120.81410453 156.75039392 C 7 1 2 1.473678426953 103.64102722 48.13121481 C 4 1 2 1.451219897781 116.91694649 200.59139511 H 52 7 1 1.099841471794 106.56229644 287.73423511 H 52 7 1 1.104319097874 110.56043466 170.53046583 H 53 4 1 1.103511732672 111.43174896 129.93019162 H 53 4 1 1.106468745395 110.25355598 247.82760124 C 4 1 2 1.383225250318 128.21118671 33.77861424 N 58 4 1 1.373295963859 114.14099651 15.48141143 C 59 58 4 1.469709984743 124.91169369 177.59762735 C 60 59 58 1.529368530886 110.99380920 300.85625628 C 60 59 58 1.525361253167 106.16715668 181.83035119 C 60 59 58 1.526386383295 109.89020044 63.48228724 O 58 4 1 1.227441907251 122.10339109 195.94074210 H 61 60 59 1.104196674962 110.65806368 301.33278046 H 61 60 59 1.103625299731 110.27368838 181.84411915 H 61 60 59 1.100792428934 110.54724876 61.59201488 H 63 60 59 1.100683960700 110.91040145 297.77406203 H 63 60 59 1.103277029971 109.88384894 177.80651487 H 63 60 59 1.104046521022 110.69920843 58.40782502 H 62 60 59 1.104894052164 111.15627080 60.81588353 H 62 60 59 1.103727801406 111.17232303 299.99472610 H 62 60 59 1.102481542843 110.09075856 180.11395902 H 59 58 4 1.022518690071 113.26391607 26.91217195 H 37 36 6 1.019856621034 116.05393880 356.56078728 H 10 8 5 1.021001560080 116.00946980 351.26272432 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- Mn 0 0 0 0.000000000000 0.00000000 0.00000000 O 1 0 0 3.412788555559 0.00000000 0.00000000 H 2 1 0 1.836903836729 110.88980259 0.00000000 N 1 2 3 3.622927925093 96.54408847 338.43012805 N 1 2 3 3.631303409215 94.49811558 185.47737390 N 1 2 3 3.539112810665 101.28703788 75.51018832 N 1 2 3 3.927307067375 172.33286011 258.96653417 C 5 1 2 2.637201398045 134.88139744 18.86897312 O 8 5 1 2.332896183517 121.48494935 179.76971410 N 8 5 1 2.557232890406 115.76995724 2.17009449 C 10 8 5 2.762794889773 125.80477684 173.11136614 C 11 10 8 2.893484698920 110.57396318 302.44979648 C 11 10 8 2.883868886532 106.28522803 184.04147165 C 11 10 8 2.892743412924 111.15356028 64.98246320 H 14 11 10 2.079914174477 110.34540310 299.89113237 H 14 11 10 2.085612622217 110.50128486 179.55626012 H 14 11 10 2.085608670210 110.49235617 59.96882227 H 12 11 10 2.085893399543 110.53048917 301.60577501 H 12 11 10 2.085332940520 110.29330019 181.91156235 H 12 11 10 2.079120716735 110.36639726 61.64350822 H 13 11 10 2.085911719405 110.90882354 60.55618624 H 13 11 10 2.086304108580 111.23641767 299.91187228 H 13 11 10 2.083167153840 110.22878290 180.16807613 C 5 1 2 2.745422365605 110.39972186 198.12707841 C 7 1 2 2.798198536762 108.14913423 288.89700267 H 24 5 1 2.077294313463 110.19118891 191.12985577 H 24 5 1 2.090989575773 111.13005340 72.53233422 H 25 7 1 2.075513475748 107.93526135 87.71658594 H 25 7 1 2.083973919689 110.18941454 206.03859332 C 7 1 2 2.811387944458 106.09134258 169.39208460 C 6 1 2 2.736733900907 109.51271790 209.67091100 H 30 7 1 2.083325822216 109.76139440 219.75222504 H 30 7 1 2.072511309722 107.00313405 103.15879858 H 31 6 1 2.081680835449 109.74838473 77.27584679 H 31 6 1 2.078497561916 108.93374581 195.39905510 C 6 1 2 2.630674601273 127.08314935 54.48204292 N 36 6 1 2.551543210329 114.83290059 334.89387223 C 37 36 6 2.763977794120 125.88544144 181.50129927 C 38 37 36 2.889593093628 110.34484461 299.35813546 C 38 37 36 2.882944358995 106.34983497 180.79855528 C 38 37 36 2.893199748758 110.55076446 61.98044761 H 39 38 37 2.085599229742 110.45336834 301.47136957 H 39 38 37 2.084522490943 110.25582537 181.77754787 H 39 38 37 2.079623175684 110.66873954 61.70955915 H 41 38 37 2.080457470398 110.62071624 298.95674970 H 41 38 37 2.085200306494 110.37101043 178.65577094 H 41 38 37 2.085846586520 110.45031344 59.09708386 H 40 38 37 2.085107936130 110.99176240 60.33125763 H 40 38 37 2.086554568114 111.20146652 299.61042363 H 40 38 37 2.082574214793 110.08019869 180.02323529 O 36 6 1 2.327045999672 120.81410453 156.75039392 C 7 1 2 2.784848636409 103.64102722 48.13121481 C 4 1 2 2.742408166904 116.91694649 200.59139511 H 52 7 1 2.078399172420 106.56229644 287.73423511 H 52 7 1 2.086860659441 110.56043466 170.53046583 H 53 4 1 2.085334960318 111.43174896 129.93019162 H 53 4 1 2.090922904539 110.25355598 247.82760124 C 4 1 2 2.613916904626 128.21118671 33.77861424 N 58 4 1 2.595153272514 114.14099651 15.48141143 C 59 58 4 2.777349367453 124.91169369 177.59762735 C 60 59 58 2.890087681212 110.99380920 300.85625628 C 60 59 58 2.882515023780 106.16715668 181.83035119 C 60 59 58 2.884452238974 109.89020044 63.48228724 O 58 4 1 2.319529050002 122.10339109 195.94074210 H 61 60 59 2.086629313664 110.65806368 301.33278046 H 61 60 59 2.085549570958 110.27368838 181.84411915 H 61 60 59 2.080196220980 110.54724876 61.59201488 H 63 60 59 2.079991245723 110.91040145 297.77406203 H 63 60 59 2.084891436491 109.88384894 177.80651487 H 63 60 59 2.086345563840 110.69920843 58.40782502 H 62 60 59 2.087947165588 111.15627080 60.81588353 H 62 60 59 2.085743271052 111.17232303 299.99472610 H 62 60 59 2.083388183677 110.09075856 180.11395902 H 59 58 4 1.932280291050 113.26391607 26.91217195 H 37 36 6 1.927249709621 116.05393880 356.56078728 H 10 8 5 1.929413330857 116.00946980 351.26272432 --------------------- BASIS SET INFORMATION --------------------- There are 8 groups of distinct atoms Group 1 Type Mn : 17s12p7d2f1g contracted to 6s5p4d2f1g pattern {842111/63111/4111/11/1} Group 2 Type O : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 3 Type H : 5s1p contracted to 3s1p pattern {311/1} Group 4 Type N : 11s6p2d1f contracted to 5s3p2d1f pattern {62111/411/11/1} Group 5 Type C : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 6 Type O : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 7 Type N : 7s4p1d contracted to 3s2p1d pattern {511/31/1} Group 8 Type H : 4s contracted to 2s pattern {31} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8O basis set group => 6 Atom 9N basis set group => 7 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 14H basis set group => 8 Atom 15H basis set group => 8 Atom 16H basis set group => 8 Atom 17H basis set group => 8 Atom 18H basis set group => 8 Atom 19H basis set group => 8 Atom 20H basis set group => 8 Atom 21H basis set group => 8 Atom 22H basis set group => 8 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25H basis set group => 8 Atom 26H basis set group => 8 Atom 27H basis set group => 8 Atom 28H basis set group => 8 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31H basis set group => 8 Atom 32H basis set group => 8 Atom 33H basis set group => 8 Atom 34H basis set group => 8 Atom 35C basis set group => 5 Atom 36N basis set group => 7 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41H basis set group => 8 Atom 42H basis set group => 8 Atom 43H basis set group => 8 Atom 44H basis set group => 8 Atom 45H basis set group => 8 Atom 46H basis set group => 8 Atom 47H basis set group => 8 Atom 48H basis set group => 8 Atom 49H basis set group => 8 Atom 50O basis set group => 6 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53H basis set group => 8 Atom 54H basis set group => 8 Atom 55H basis set group => 8 Atom 56H basis set group => 8 Atom 57C basis set group => 5 Atom 58N basis set group => 7 Atom 59C basis set group => 5 Atom 60C basis set group => 5 Atom 61C basis set group => 5 Atom 62C basis set group => 5 Atom 63O basis set group => 6 Atom 64H basis set group => 8 Atom 65H basis set group => 8 Atom 66H basis set group => 8 Atom 67H basis set group => 8 Atom 68H basis set group => 8 Atom 69H basis set group => 8 Atom 70H basis set group => 8 Atom 71H basis set group => 8 Atom 72H basis set group => 8 Atom 73H basis set group => 8 Atom 74H basis set group => 8 Atom 75H basis set group => 8 ------------------------------- AUXILIARY BASIS SET INFORMATION ------------------------------- There are 5 groups of distinct atoms Group 1 Type Mn : 19s5p5d3f3g contracted to 8s5p5d2f3g pattern {121111111/11111/11111/21/111} Group 2 Type O : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type N : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 5 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Atom 0Mn basis set group => 1 Atom 1O basis set group => 2 Atom 2H basis set group => 3 Atom 3N basis set group => 4 Atom 4N basis set group => 4 Atom 5N basis set group => 4 Atom 6N basis set group => 4 Atom 7C basis set group => 5 Atom 8O basis set group => 2 Atom 9N basis set group => 4 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 14H basis set group => 3 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23C basis set group => 5 Atom 24C basis set group => 5 Atom 25H basis set group => 3 Atom 26H basis set group => 3 Atom 27H basis set group => 3 Atom 28H basis set group => 3 Atom 29C basis set group => 5 Atom 30C basis set group => 5 Atom 31H basis set group => 3 Atom 32H basis set group => 3 Atom 33H basis set group => 3 Atom 34H basis set group => 3 Atom 35C basis set group => 5 Atom 36N basis set group => 4 Atom 37C basis set group => 5 Atom 38C basis set group => 5 Atom 39C basis set group => 5 Atom 40C basis set group => 5 Atom 41H basis set group => 3 Atom 42H basis set group => 3 Atom 43H basis set group => 3 Atom 44H basis set group => 3 Atom 45H basis set group => 3 Atom 46H basis set group => 3 Atom 47H basis set group => 3 Atom 48H basis set group => 3 Atom 49H basis set group => 3 Atom 50O basis set group => 2 Atom 51C basis set group => 5 Atom 52C basis set group => 5 Atom 53H basis set group => 3 Atom 54H basis set group => 3 Atom 55H basis set group => 3 Atom 56H basis set group => 3 Atom 57C basis set group => 5 Atom 58N basis set group => 4 Atom 59C basis set group => 5 Atom 60C basis set group => 5 Atom 61C basis set group => 5 Atom 62C basis set group => 5 Atom 63O basis set group => 2 Atom 64H basis set group => 3 Atom 65H basis set group => 3 Atom 66H basis set group => 3 Atom 67H basis set group => 3 Atom 68H basis set group => 3 Atom 69H basis set group => 3 Atom 70H basis set group => 3 Atom 71H basis set group => 3 Atom 72H basis set group => 3 Atom 73H basis set group => 3 Atom 74H basis set group => 3 Atom 75H basis set group => 3 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA GTO INTEGRAL CALCULATION -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ BASIS SET STATISTICS AND STARTUP INFO Gaussian basis set: # of primitive gaussian shells ... 637 # of primitive gaussian functions ... 1165 # of contracted shells ... 323 # of contracted basis functions ... 687 Highest angular momentum ... 4 Maximum contraction depth ... 8 Auxiliary gaussian basis set: # of primitive gaussian shells ... 1147 # of primitive gaussian functions ... 3035 # of contracted shells ... 718 # of contracted aux-basis functions ... 2130 Highest angular momentum ... 4 Maximum contraction depth ... 12 Ratio of auxiliary to basis functions ... 3.10 Integral package used ... LIBINT One Electron integrals ... done Ordering auxiliary basis shells ... done Integral threshhold Thresh ... 2.500e-11 Primitive cut-off TCut ... 2.500e-12 Pre-screening matrix ... done Shell pair data ... Ordering of the shell pairs ... done ( 0.008 sec) 39017 of 52326 pairs Determination of significant pairs ... done ( 0.000 sec) Creation of shell pair data ... done ( 0.007 sec) Storage of shell pair data ... done ( 0.006 sec) Shell pair data done in ( 0.021 sec) Computing two index integrals ... done Cholesky decomposition of the V-matrix ... done Timings: Total evaluation time ... 1.524 sec ( 0.025 min) One electron matrix time ... 0.563 sec ( 0.009 min) = 37.0% Schwartz matrix evaluation time ... 0.518 sec ( 0.009 min) = 34.0% Two index repulsion integral time ... 0.150 sec ( 0.002 min) = 9.8% Cholesky decomposition of V ... 0.240 sec ( 0.004 min) = 15.7% 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 .... 2130 RIJ-COSX (HFX calculated with COS-X)).... on General Settings: Integral files IntName .... 009_Freq_OH+ Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 4 Number of Electrons NEL .... 275 Basis Dimension Dim .... 687 Nuclear Repulsion ENuc .... 4823.8512659439 Eh Convergence Acceleration: DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 0 Startup error DIISStart .... 1.000000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 Newton-Raphson CNVNR .... off SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.000333 Level Shifting CNVShift .... off Zerner damping CNVZerner .... off Static damping CNVDamp .... off Fernandez-Rico CNVRico .... off SCF Procedure: Maximum # iterations MaxIter .... 500 SCF integral mode SCFMode .... Direct Integral package .... LIBINT Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 2.500e-11 Eh Primitive CutOff TCut .... 2.500e-12 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-08 Eh 1-El. energy change .... 1.000e-05 Eh Orbital Gradient TolG .... 1.000e-05 Orbital Rotation angle TolX .... 1.000e-05 DIIS Error TolErr .... 5.000e-07 Diagonalization of the overlap matrix: Smallest eigenvalue ... 2.850e-04 Time for diagonalization ... 0.086 sec Threshold for overlap eigenvalues ... 1.000e-08 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.090 sec Total time needed ... 0.178 sec --------------------- INITIAL GUESS: MOREAD --------------------- Guess MOs are being read from file: 009_Opt_OH+.gbw Input Geometry matches current geometry (good) Input basis set matches current basis set (good) MOs were renormalized MOs were reorthogonalized (Cholesky) ------------------ INITIAL GUESS DONE ( 0.5 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) ... 90608 ( 0.0 sec) # of grid points (after weights+screening) ... 77824 ( 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 ... 0.1 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 77824 Total number of batches ... 1260 Average number of points per batch ... 61 Average number of grid points per atom ... 1024 Average number of shells per batch ... 205.30 (63.56%) Average number of basis functions per batch ... 441.10 (64.21%) Average number of large shells per batch ... 136.65 (66.56%) Average number of large basis fcns per batch ... 299.25 (67.84%) Maximum spatial batch extension ... 6.54, 8.28, 8.80 au Average spatial batch extension ... 0.11, 0.12, 0.11 au Time for grid setup = 0.502 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) ... 33288 ( 0.0 sec) # of grid points (after weights+screening) ... 28838 ( 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 ... 28838 Total number of batches ... 483 Average number of points per batch ... 59 Average number of grid points per atom ... 379 Average number of shells per batch ... 211.41 (65.45%) Average number of basis functions per batch ... 456.53 (66.45%) Average number of large shells per batch ... 143.28 (67.78%) Average number of large basis fcns per batch ... 316.22 (69.27%) Maximum spatial batch extension ... 6.38, 10.17, 6.95 au Average spatial batch extension ... 0.15, 0.17, 0.16 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.1 sec) Inverting numerical overlap ... done ( 0.1 sec) Obtaining analytic overlap ... done ( 0.0 sec) Final contraction and storage ... done ( 0.0 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) ... 42690 ( 0.0 sec) # of grid points (after weights+screening) ... 36876 ( 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 ... 36876 Total number of batches ... 614 Average number of points per batch ... 60 Average number of grid points per atom ... 485 Average number of shells per batch ... 209.97 (65.01%) Average number of basis functions per batch ... 451.08 (65.66%) Average number of large shells per batch ... 141.50 (67.39%) Average number of large basis fcns per batch ... 309.65 (68.65%) Maximum spatial batch extension ... 7.08, 8.57, 5.69 au Average spatial batch extension ... 0.13, 0.14, 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) ... 78120 ( 0.0 sec) # of grid points (after weights+screening) ... 67339 ( 0.2 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.0 sec Grid point division into batches done ... 0.0 sec Reduced shell lists constructed in 0.2 sec Total number of grid points ... 67339 Total number of batches ... 1087 Average number of points per batch ... 61 Average number of grid points per atom ... 886 Average number of shells per batch ... 205.83 (63.72%) Average number of basis functions per batch ... 442.61 (64.43%) Average number of large shells per batch ... 137.68 (66.89%) Average number of large basis fcns per batch ... 302.09 (68.25%) Maximum spatial batch extension ... 7.40, 8.40, 9.41 au Average spatial batch extension ... 0.12, 0.13, 0.12 au Overlap Fitting UseSFitting ... on Constructing numerical overlap ... done ( 0.2 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 = 1.737 sec -------------------- CPCM SOLVATION MODEL -------------------- CPCM parameters: Epsilon ... 36.6000 Refrac ... 1.3440 Rsolv ... 1.3000 Surface type ... GEPOL SES Epsilon function type ... CPCM Radii: Radius for Mn used is 4.2009 Bohr (= 2.2230 Ang.) Radius for O used is 3.2503 Bohr (= 1.7200 Ang.) Radius for H used is 2.4566 Bohr (= 1.3000 Ang.) Radius for N used is 3.4582 Bohr (= 1.8300 Ang.) Radius for C used is 3.7795 Bohr (= 2.0000 Ang.) Calculating surface ... done! ( 0.4s) GEPOL surface points ... 2907 GEPOL Volume ... 4047.8056 GEPOL Surface-area ... 1653.2401 Calculating surface distance matrix ... done! ( 0.1s) Performing Cholesky decomposition & store ... done! ( 0.5s) Overall time for CPCM initialization ... 1.1s -------------- SCF ITERATIONS -------------- ITER Energy Delta-E Max-DP RMS-DP [F,P] Gradient Norm *** Starting incremental Fock matrix formation *** ****Resetting KDIIS**** ****Turning on KDIIS(Cayley)**** *** Initiating the SOSCF procedure *** *** Shutting down KDIIS *** *** Re-Reading the Fockian *** *** Removing any level shift *** ITER Energy Delta-E Grad Rot Max-DP RMS-DP 0 -2657.39312327 -2657.3931232734 0.000002 0.000002 0.000002 0.000000 *** Restarting incremental Fock matrix formation *** ***Gradient check signals convergence*** ***Rediagonalizing the Fockian in SOSCF/NRSCF*** ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 1 CYCLES * ***************************************************** Setting up the final grid: General Integration Accuracy IntAcc ... 4.670 Radial Grid Type RadialGrid ... Gauss-Chebyshev Angular Grid (max. acc.) AngularGrid ... Lebedev-302 Angular grid pruning method GridPruning ... 3 (G Style) Weight generation scheme WeightScheme... Becke Basis function cutoff BFCut ... 1.0000e-11 Integration weight cutoff WCut ... 1.0000e-14 Grids for H and He will be reduced by one unit # of grid points (after initial pruning) ... 354390 ( 0.0 sec) # of grid points (after weights+screening) ... 296004 ( 1.0 sec) nearest neighbour list constructed ... 0.0 sec Grid point re-assignment to atoms done ... 0.1 sec Grid point division into batches done ... 0.9 sec Reduced shell lists constructed in 1.5 sec Total number of grid points ... 296004 Total number of batches ... 4668 Average number of points per batch ... 63 Average number of grid points per atom ... 3895 Average number of shells per batch ... 195.77 (60.61%) Average number of basis functions per batch ... 415.91 (60.54%) Average number of large shells per batch ... 126.26 (64.50%) Average number of large basis fcns per batch ... 274.24 (65.94%) Maximum spatial batch extension ... 7.60, 13.90, 9.66 au Average spatial batch extension ... 0.07, 0.08, 0.08 au Final grid set up in 2.5 sec Final integration ... done ( 1.7 sec) Change in XC energy ... 0.001879535 Integrated number of electrons ... 275.001504352 Previous integrated no of electrons ... 275.006222783 Old exchange energy = -29.478940221 Eh New exchange energy = -29.478097273 Eh Exchange energy change after final integration = 0.000842948 Eh Total energy after final integration = -2657.390400791 Eh Final COS-X integration done in = 17.949 sec ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2657.39040079 Eh -72311.26904 eV Components: Nuclear Repulsion : 4823.85126594 Eh 131263.66626 eV Electronic Energy : -7481.24166673 Eh -203574.93530 eV One Electron Energy: -13250.00816291 Eh -360551.05217 eV Two Electron Energy: 5768.76649617 Eh 156976.11687 eV CPCM Dielectric : -0.03570543 Eh -0.97159 eV Virial components: Potential Energy : -5302.06344690 Eh -144276.48126 eV Kinetic Energy : 2644.67304611 Eh 71965.21223 eV Virial Ratio : 2.00480867 DFT components: N(Alpha) : 139.000753912163 electrons N(Beta) : 136.000750439859 electrons N(Total) : 275.001504352022 electrons E(X) : -221.042841004273 Eh E(C) : -11.277083774469 Eh E(XC) : -232.319924778742 Eh DFET-embed. en. : 0.000000000000 Eh CPCM Solvation Model Properties: Surface-charge : -0.03763876 Charge-correction : -0.00031881 Eh -0.00868 eV Free-energy (cav+disp) : 0.00709533 Eh 0.19307 eV Corrected G(solv) : -2657.38362427 Eh -72311.08464 eV --------------- SCF CONVERGENCE --------------- Last Energy change ... -5.9799e-10 Tolerance : 1.0000e-08 Last MAX-Density change ... 3.3307e-15 Tolerance : 1.0000e-07 Last RMS-Density change ... 1.7244e-17 Tolerance : 5.0000e-09 Last Orbital Gradient ... 1.5375e-06 Tolerance : 1.0000e-05 Last Orbital Rotation ... 2.3173e-05 Tolerance : 1.0000e-05 **** THE GBW FILE WAS UPDATED (009_Freq_OH+.gbw) **** **** DENSITY FILE WAS UPDATED (009_Freq_OH+.scfp.tmp) **** **** ENERGY FILE WAS UPDATED (009_Freq_OH+.en.tmp) **** ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 3.860149 Ideal value S*(S+1) for S=1.5 : 3.750000 Deviation : 0.110149 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -234.873695 -6391.2382 1 1.0000 -27.237968 -741.1828 2 1.0000 -23.357328 -635.5852 3 1.0000 -23.353609 -635.4840 4 1.0000 -23.353342 -635.4767 5 1.0000 -18.938828 -515.3517 6 1.0000 -18.916303 -514.7388 7 1.0000 -18.912288 -514.6295 8 1.0000 -18.902217 -514.3555 9 1.0000 -14.227252 -387.1432 10 1.0000 -14.185863 -386.0170 11 1.0000 -14.174606 -385.7106 12 1.0000 -14.173305 -385.6752 13 1.0000 -14.164312 -385.4305 14 1.0000 -14.162529 -385.3820 15 1.0000 -14.156018 -385.2048 16 1.0000 -10.162374 -276.5322 17 1.0000 -10.161432 -276.5066 18 1.0000 -10.150496 -276.2090 19 1.0000 -10.093884 -274.6685 20 1.0000 -10.090925 -274.5880 21 1.0000 -10.087170 -274.4858 22 1.0000 -10.085009 -274.4270 23 1.0000 -10.083886 -274.3965 24 1.0000 -10.079675 -274.2819 25 1.0000 -10.076156 -274.1861 26 1.0000 -10.074837 -274.1503 27 1.0000 -10.065497 -273.8961 28 1.0000 -10.030690 -272.9490 29 1.0000 -10.028263 -272.8829 30 1.0000 -10.025859 -272.8175 31 1.0000 -10.023852 -272.7629 32 1.0000 -10.022778 -272.7336 33 1.0000 -10.021288 -272.6931 34 1.0000 -10.020658 -272.6760 35 1.0000 -10.018902 -272.6282 36 1.0000 -10.018504 -272.6174 37 1.0000 -3.225679 -87.7752 38 1.0000 -2.109239 -57.3953 39 1.0000 -2.103633 -57.2428 40 1.0000 -2.101591 -57.1872 41 1.0000 -1.007399 -27.4127 42 1.0000 -1.003296 -27.3011 43 1.0000 -0.992691 -27.0125 44 1.0000 -0.948307 -25.8048 45 1.0000 -0.941194 -25.6112 46 1.0000 -0.893040 -24.3008 47 1.0000 -0.887733 -24.1565 48 1.0000 -0.876154 -23.8414 49 1.0000 -0.865011 -23.5382 50 1.0000 -0.864893 -23.5349 51 1.0000 -0.850955 -23.1557 52 1.0000 -0.766934 -20.8693 53 1.0000 -0.763663 -20.7803 54 1.0000 -0.756070 -20.5737 55 1.0000 -0.730345 -19.8737 56 1.0000 -0.723779 -19.6950 57 1.0000 -0.675261 -18.3748 58 1.0000 -0.657653 -17.8957 59 1.0000 -0.655139 -17.8272 60 1.0000 -0.652320 -17.7505 61 1.0000 -0.651537 -17.7292 62 1.0000 -0.648913 -17.6578 63 1.0000 -0.645997 -17.5785 64 1.0000 -0.627643 -17.0790 65 1.0000 -0.607184 -16.5223 66 1.0000 -0.594949 -16.1894 67 1.0000 -0.567217 -15.4347 68 1.0000 -0.554007 -15.0753 69 1.0000 -0.552156 -15.0249 70 1.0000 -0.536664 -14.6034 71 1.0000 -0.531163 -14.4537 72 1.0000 -0.526528 -14.3275 73 1.0000 -0.517722 -14.0879 74 1.0000 -0.514502 -14.0003 75 1.0000 -0.508745 -13.8437 76 1.0000 -0.489020 -13.3069 77 1.0000 -0.475770 -12.9464 78 1.0000 -0.471214 -12.8224 79 1.0000 -0.460589 -12.5333 80 1.0000 -0.455139 -12.3850 81 1.0000 -0.452919 -12.3245 82 1.0000 -0.448576 -12.2064 83 1.0000 -0.442452 -12.0397 84 1.0000 -0.434534 -11.8243 85 1.0000 -0.428649 -11.6641 86 1.0000 -0.427564 -11.6346 87 1.0000 -0.426039 -11.5931 88 1.0000 -0.423919 -11.5354 89 1.0000 -0.421108 -11.4589 90 1.0000 -0.418970 -11.4007 91 1.0000 -0.415864 -11.3162 92 1.0000 -0.410179 -11.1615 93 1.0000 -0.407560 -11.0903 94 1.0000 -0.402526 -10.9533 95 1.0000 -0.400862 -10.9080 96 1.0000 -0.396910 -10.8005 97 1.0000 -0.393018 -10.6946 98 1.0000 -0.387432 -10.5426 99 1.0000 -0.381979 -10.3942 100 1.0000 -0.377209 -10.2644 101 1.0000 -0.374516 -10.1911 102 1.0000 -0.371340 -10.1047 103 1.0000 -0.364843 -9.9279 104 1.0000 -0.363116 -9.8809 105 1.0000 -0.360270 -9.8034 106 1.0000 -0.357725 -9.7342 107 1.0000 -0.356932 -9.7126 108 1.0000 -0.354337 -9.6420 109 1.0000 -0.353210 -9.6113 110 1.0000 -0.349058 -9.4984 111 1.0000 -0.348616 -9.4863 112 1.0000 -0.346404 -9.4261 113 1.0000 -0.345199 -9.3933 114 1.0000 -0.341511 -9.2930 115 1.0000 -0.340534 -9.2664 116 1.0000 -0.339058 -9.2262 117 1.0000 -0.338717 -9.2170 118 1.0000 -0.336660 -9.1610 119 1.0000 -0.330013 -8.9801 120 1.0000 -0.323240 -8.7958 121 1.0000 -0.320883 -8.7317 122 1.0000 -0.318771 -8.6742 123 1.0000 -0.317135 -8.6297 124 1.0000 -0.315131 -8.5751 125 1.0000 -0.314100 -8.5471 126 1.0000 -0.311518 -8.4768 127 1.0000 -0.289598 -7.8804 128 1.0000 -0.285199 -7.7606 129 1.0000 -0.278190 -7.5699 130 1.0000 -0.253783 -6.9058 131 1.0000 -0.251218 -6.8360 132 1.0000 -0.246108 -6.6970 133 1.0000 -0.241922 -6.5830 134 1.0000 -0.237694 -6.4680 135 1.0000 -0.232596 -6.3293 136 1.0000 -0.225122 -6.1259 137 1.0000 -0.221029 -6.0145 138 1.0000 -0.200748 -5.4626 139 0.0000 -0.134397 -3.6571 140 0.0000 -0.091237 -2.4827 141 0.0000 0.011266 0.3066 142 0.0000 0.022993 0.6257 143 0.0000 0.035136 0.9561 144 0.0000 0.039578 1.0770 145 0.0000 0.045485 1.2377 146 0.0000 0.046234 1.2581 147 0.0000 0.055826 1.5191 148 0.0000 0.062552 1.7021 149 0.0000 0.070619 1.9216 150 0.0000 0.072180 1.9641 151 0.0000 0.076413 2.0793 152 0.0000 0.080142 2.1808 153 0.0000 0.083871 2.2822 154 0.0000 0.086410 2.3513 155 0.0000 0.091611 2.4929 156 0.0000 0.092320 2.5122 157 0.0000 0.094824 2.5803 158 0.0000 0.097036 2.6405 159 0.0000 0.105691 2.8760 160 0.0000 0.110086 2.9956 161 0.0000 0.110127 2.9967 162 0.0000 0.113555 3.0900 163 0.0000 0.115627 3.1464 164 0.0000 0.118658 3.2288 165 0.0000 0.121535 3.3071 166 0.0000 0.124000 3.3742 167 0.0000 0.128927 3.5083 168 0.0000 0.130890 3.5617 169 0.0000 0.134256 3.6533 170 0.0000 0.135691 3.6923 171 0.0000 0.137282 3.7356 172 0.0000 0.140196 3.8149 173 0.0000 0.142302 3.8722 174 0.0000 0.144520 3.9326 175 0.0000 0.150725 4.1014 176 0.0000 0.154237 4.1970 177 0.0000 0.154725 4.2103 178 0.0000 0.158933 4.3248 179 0.0000 0.160718 4.3734 180 0.0000 0.162303 4.4165 181 0.0000 0.163534 4.4500 182 0.0000 0.165593 4.5060 183 0.0000 0.168704 4.5907 184 0.0000 0.170521 4.6401 185 0.0000 0.170652 4.6437 186 0.0000 0.176452 4.8015 187 0.0000 0.178374 4.8538 188 0.0000 0.180798 4.9198 189 0.0000 0.183176 4.9845 190 0.0000 0.187353 5.0981 191 0.0000 0.189218 5.1489 192 0.0000 0.192754 5.2451 193 0.0000 0.199370 5.4251 194 0.0000 0.201984 5.4963 195 0.0000 0.203927 5.5491 196 0.0000 0.208268 5.6673 197 0.0000 0.215359 5.8602 198 0.0000 0.216594 5.8938 199 0.0000 0.222511 6.0548 200 0.0000 0.227621 6.1939 201 0.0000 0.229429 6.2431 202 0.0000 0.233859 6.3636 203 0.0000 0.235156 6.3989 204 0.0000 0.236462 6.4345 205 0.0000 0.240308 6.5391 206 0.0000 0.246170 6.6986 207 0.0000 0.247062 6.7229 208 0.0000 0.249552 6.7907 209 0.0000 0.259666 7.0659 210 0.0000 0.261314 7.1107 211 0.0000 0.272181 7.4064 212 0.0000 0.277629 7.5547 213 0.0000 0.288597 7.8531 214 0.0000 0.295410 8.0385 215 0.0000 0.297814 8.1039 216 0.0000 0.314036 8.5454 217 0.0000 0.330395 8.9905 218 0.0000 0.334353 9.0982 219 0.0000 0.342094 9.3089 220 0.0000 0.351071 9.5531 221 0.0000 0.356955 9.7132 222 0.0000 0.370685 10.0869 223 0.0000 0.372659 10.1406 224 0.0000 0.374565 10.1924 225 0.0000 0.383618 10.4388 226 0.0000 0.385654 10.4942 227 0.0000 0.387781 10.5521 228 0.0000 0.394703 10.7404 229 0.0000 0.397551 10.8179 230 0.0000 0.400581 10.9004 231 0.0000 0.407208 11.0807 232 0.0000 0.412194 11.2164 233 0.0000 0.414909 11.2902 234 0.0000 0.421769 11.4769 235 0.0000 0.426771 11.6130 236 0.0000 0.435042 11.8381 237 0.0000 0.439303 11.9540 238 0.0000 0.446482 12.1494 239 0.0000 0.451468 12.2851 240 0.0000 0.456507 12.4222 241 0.0000 0.464618 12.6429 242 0.0000 0.465350 12.6628 243 0.0000 0.472819 12.8661 244 0.0000 0.473876 12.8948 245 0.0000 0.480049 13.0628 246 0.0000 0.485572 13.2131 247 0.0000 0.491628 13.3779 248 0.0000 0.497768 13.5449 249 0.0000 0.506416 13.7803 250 0.0000 0.515864 14.0374 251 0.0000 0.518700 14.1145 252 0.0000 0.521245 14.1838 253 0.0000 0.532834 14.4992 254 0.0000 0.536019 14.5858 255 0.0000 0.538601 14.6561 256 0.0000 0.544980 14.8296 257 0.0000 0.548521 14.9260 258 0.0000 0.550725 14.9860 259 0.0000 0.555535 15.1169 260 0.0000 0.562264 15.3000 261 0.0000 0.565193 15.3797 262 0.0000 0.567402 15.4398 263 0.0000 0.571774 15.5588 264 0.0000 0.575171 15.6512 265 0.0000 0.577149 15.7050 266 0.0000 0.580731 15.8025 267 0.0000 0.587241 15.9796 268 0.0000 0.592004 16.1093 269 0.0000 0.594397 16.1744 270 0.0000 0.601815 16.3762 271 0.0000 0.603275 16.4159 272 0.0000 0.606315 16.4987 273 0.0000 0.614492 16.7212 274 0.0000 0.617231 16.7957 275 0.0000 0.620059 16.8727 276 0.0000 0.624171 16.9846 277 0.0000 0.625555 17.0222 278 0.0000 0.628918 17.1137 279 0.0000 0.635243 17.2858 280 0.0000 0.637472 17.3465 281 0.0000 0.640372 17.4254 282 0.0000 0.644102 17.5269 283 0.0000 0.645588 17.5674 284 0.0000 0.646319 17.5872 285 0.0000 0.649925 17.6854 286 0.0000 0.651245 17.7213 287 0.0000 0.655641 17.8409 288 0.0000 0.657204 17.8834 289 0.0000 0.658380 17.9154 290 0.0000 0.659220 17.9383 291 0.0000 0.662963 18.0401 292 0.0000 0.667047 18.1513 293 0.0000 0.668280 18.1848 294 0.0000 0.671881 18.2828 295 0.0000 0.673408 18.3244 296 0.0000 0.674124 18.3439 297 0.0000 0.675546 18.3825 298 0.0000 0.680738 18.5238 299 0.0000 0.683362 18.5952 300 0.0000 0.686213 18.6728 301 0.0000 0.687852 18.7174 302 0.0000 0.689391 18.7593 303 0.0000 0.692600 18.8466 304 0.0000 0.695224 18.9180 305 0.0000 0.696477 18.9521 306 0.0000 0.696921 18.9642 307 0.0000 0.699357 19.0305 308 0.0000 0.702939 19.1279 309 0.0000 0.705111 19.1870 310 0.0000 0.709740 19.3130 311 0.0000 0.710647 19.3377 312 0.0000 0.713730 19.4216 313 0.0000 0.715465 19.4688 314 0.0000 0.717395 19.5213 315 0.0000 0.719927 19.5902 316 0.0000 0.725712 19.7476 317 0.0000 0.727933 19.8081 318 0.0000 0.730201 19.8698 319 0.0000 0.735499 20.0139 320 0.0000 0.737864 20.0783 321 0.0000 0.742235 20.1972 322 0.0000 0.743276 20.2256 323 0.0000 0.745567 20.2879 324 0.0000 0.749480 20.3944 325 0.0000 0.753743 20.5104 326 0.0000 0.756347 20.5813 327 0.0000 0.760342 20.6900 328 0.0000 0.769635 20.9428 329 0.0000 0.772457 21.0196 330 0.0000 0.774624 21.0786 331 0.0000 0.779909 21.2224 332 0.0000 0.780814 21.2470 333 0.0000 0.795034 21.6340 334 0.0000 0.797985 21.7143 335 0.0000 0.800455 21.7815 336 0.0000 0.803571 21.8663 337 0.0000 0.806346 21.9418 338 0.0000 0.807997 21.9867 339 0.0000 0.811325 22.0773 340 0.0000 0.815251 22.1841 341 0.0000 0.816912 22.2293 342 0.0000 0.824618 22.4390 343 0.0000 0.831787 22.6341 344 0.0000 0.841561 22.9000 345 0.0000 0.849403 23.1134 346 0.0000 0.853755 23.2319 347 0.0000 0.865618 23.5547 348 0.0000 0.874117 23.7859 349 0.0000 0.883447 24.0398 350 0.0000 0.899331 24.4720 351 0.0000 0.902744 24.5649 352 0.0000 0.916198 24.9310 353 0.0000 0.922582 25.1047 354 0.0000 0.932324 25.3698 355 0.0000 0.947068 25.7710 356 0.0000 0.959083 26.0980 357 0.0000 0.963321 26.2133 358 0.0000 0.973783 26.4980 359 0.0000 0.978961 26.6389 360 0.0000 0.984541 26.7907 361 0.0000 0.987950 26.8835 362 0.0000 1.000470 27.2242 363 0.0000 1.003052 27.2944 364 0.0000 1.014769 27.6133 365 0.0000 1.020238 27.7621 366 0.0000 1.031333 28.0640 367 0.0000 1.040998 28.3270 368 0.0000 1.048001 28.5176 369 0.0000 1.057935 28.7879 370 0.0000 1.064432 28.9647 371 0.0000 1.070904 29.1408 372 0.0000 1.072834 29.1933 373 0.0000 1.082140 29.4465 374 0.0000 1.087212 29.5845 375 0.0000 1.099598 29.9216 376 0.0000 1.107919 30.1480 377 0.0000 1.124495 30.5991 378 0.0000 1.128251 30.7013 379 0.0000 1.139897 31.0182 380 0.0000 1.143334 31.1117 381 0.0000 1.144630 31.1470 382 0.0000 1.155117 31.4323 383 0.0000 1.159227 31.5442 384 0.0000 1.163162 31.6513 385 0.0000 1.175485 31.9866 386 0.0000 1.183968 32.2174 387 0.0000 1.197082 32.5742 388 0.0000 1.209398 32.9094 389 0.0000 1.216621 33.1060 390 0.0000 1.225676 33.3523 391 0.0000 1.234916 33.6038 392 0.0000 1.242962 33.8227 393 0.0000 1.245757 33.8988 394 0.0000 1.256973 34.2040 395 0.0000 1.277114 34.7520 396 0.0000 1.281638 34.8751 397 0.0000 1.286555 35.0089 398 0.0000 1.290055 35.1042 399 0.0000 1.310296 35.6550 400 0.0000 1.325823 36.0775 401 0.0000 1.329006 36.1641 402 0.0000 1.340894 36.4876 403 0.0000 1.361431 37.0464 404 0.0000 1.369369 37.2624 405 0.0000 1.372271 37.3414 406 0.0000 1.389085 37.7989 407 0.0000 1.391513 37.8650 408 0.0000 1.407402 38.2974 409 0.0000 1.410615 38.3848 410 0.0000 1.416440 38.5433 411 0.0000 1.431584 38.9554 412 0.0000 1.440154 39.1886 413 0.0000 1.457937 39.6725 414 0.0000 1.461987 39.7827 415 0.0000 1.478992 40.2454 416 0.0000 1.485191 40.4141 417 0.0000 1.492504 40.6131 418 0.0000 1.517979 41.3063 419 0.0000 1.533225 41.7212 420 0.0000 1.546231 42.0751 421 0.0000 1.568013 42.6678 422 0.0000 1.577542 42.9271 423 0.0000 1.601234 43.5718 424 0.0000 1.612310 43.8732 425 0.0000 1.613183 43.8969 426 0.0000 1.620085 44.0848 427 0.0000 1.621756 44.1302 428 0.0000 1.643240 44.7148 429 0.0000 1.644382 44.7459 430 0.0000 1.662301 45.2335 431 0.0000 1.672925 45.5226 432 0.0000 1.675010 45.5793 433 0.0000 1.683923 45.8219 434 0.0000 1.689080 45.9622 435 0.0000 1.690824 46.0097 436 0.0000 1.691900 46.0389 437 0.0000 1.705190 46.4006 438 0.0000 1.715068 46.6694 439 0.0000 1.735659 47.2297 440 0.0000 1.748920 47.5905 441 0.0000 1.767915 48.1074 442 0.0000 1.781743 48.4837 443 0.0000 1.790215 48.7142 444 0.0000 1.791016 48.7360 445 0.0000 1.794511 48.8311 446 0.0000 1.798723 48.9457 447 0.0000 1.813526 49.3486 448 0.0000 1.825867 49.6844 449 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26.5687 359 0.0000 0.982307 26.7299 360 0.0000 0.986293 26.8384 361 0.0000 0.991882 26.9905 362 0.0000 1.004348 27.3297 363 0.0000 1.005915 27.3723 364 0.0000 1.017350 27.6835 365 0.0000 1.025332 27.9007 366 0.0000 1.033575 28.1250 367 0.0000 1.045544 28.4507 368 0.0000 1.050625 28.5889 369 0.0000 1.060917 28.8690 370 0.0000 1.066717 29.0269 371 0.0000 1.072227 29.1768 372 0.0000 1.076045 29.2807 373 0.0000 1.085739 29.5445 374 0.0000 1.089850 29.6563 375 0.0000 1.101787 29.9812 376 0.0000 1.110159 30.2090 377 0.0000 1.126833 30.6627 378 0.0000 1.131691 30.7949 379 0.0000 1.143702 31.1217 380 0.0000 1.145126 31.1605 381 0.0000 1.148593 31.2548 382 0.0000 1.156817 31.4786 383 0.0000 1.161466 31.6051 384 0.0000 1.164310 31.6825 385 0.0000 1.182066 32.1656 386 0.0000 1.188593 32.3433 387 0.0000 1.198312 32.6077 388 0.0000 1.212131 32.9838 389 0.0000 1.218569 33.1590 390 0.0000 1.227913 33.4132 391 0.0000 1.238599 33.7040 392 0.0000 1.246641 33.9228 393 0.0000 1.247479 33.9456 394 0.0000 1.260011 34.2866 395 0.0000 1.280402 34.8415 396 0.0000 1.286772 35.0148 397 0.0000 1.291611 35.1465 398 0.0000 1.296741 35.2861 399 0.0000 1.315167 35.7875 400 0.0000 1.328675 36.1551 401 0.0000 1.332246 36.2522 402 0.0000 1.343052 36.5463 403 0.0000 1.363110 37.0921 404 0.0000 1.370973 37.3061 405 0.0000 1.374002 37.3885 406 0.0000 1.391730 37.8709 407 0.0000 1.395304 37.9681 408 0.0000 1.409169 38.3454 409 0.0000 1.413866 38.4732 410 0.0000 1.420074 38.6422 411 0.0000 1.433315 39.0025 412 0.0000 1.444411 39.3044 413 0.0000 1.461391 39.7665 414 0.0000 1.464236 39.8439 415 0.0000 1.482855 40.3505 416 0.0000 1.489466 40.5304 417 0.0000 1.496982 40.7349 418 0.0000 1.524784 41.4915 419 0.0000 1.537888 41.8481 420 0.0000 1.549131 42.1540 421 0.0000 1.572316 42.7849 422 0.0000 1.580776 43.0151 423 0.0000 1.603512 43.6338 424 0.0000 1.613408 43.9031 425 0.0000 1.614124 43.9225 426 0.0000 1.622768 44.1578 427 0.0000 1.623856 44.1874 428 0.0000 1.645220 44.7687 429 0.0000 1.648292 44.8523 430 0.0000 1.664867 45.3033 431 0.0000 1.675684 45.5977 432 0.0000 1.677960 45.6596 433 0.0000 1.686366 45.8884 434 0.0000 1.689417 45.9714 435 0.0000 1.691245 46.0211 436 0.0000 1.694202 46.1016 437 0.0000 1.707714 46.4693 438 0.0000 1.718421 46.7606 439 0.0000 1.741581 47.3908 440 0.0000 1.752549 47.6893 441 0.0000 1.773616 48.2626 442 0.0000 1.785288 48.5802 443 0.0000 1.791662 48.7536 444 0.0000 1.795296 48.8525 445 0.0000 1.798976 48.9526 446 0.0000 1.801928 49.0330 447 0.0000 1.816436 49.4277 448 0.0000 1.828547 49.7573 449 0.0000 1.831033 49.8249 450 0.0000 1.835856 49.9562 451 0.0000 1.839878 50.0656 452 0.0000 1.844172 50.1825 453 0.0000 1.847127 50.2629 454 0.0000 1.847430 50.2711 455 0.0000 1.858124 50.5621 456 0.0000 1.859661 50.6040 457 0.0000 1.868636 50.8482 458 0.0000 1.874983 51.0209 459 0.0000 1.881639 51.2020 460 0.0000 1.902711 51.7754 461 0.0000 1.915998 52.1369 462 0.0000 1.926245 52.4158 463 0.0000 1.932163 52.5768 464 0.0000 1.942614 52.8612 465 0.0000 1.957090 53.2551 466 0.0000 1.972581 53.6766 467 0.0000 1.981784 53.9271 468 0.0000 1.984810 54.0094 469 0.0000 1.991488 54.1911 470 0.0000 1.995918 54.3117 471 0.0000 1.998456 54.3807 472 0.0000 2.000610 54.4394 473 0.0000 2.001325 54.4588 474 0.0000 2.003450 54.5167 475 0.0000 2.006572 54.6016 476 0.0000 2.020790 54.9885 477 0.0000 2.025220 55.1090 478 0.0000 2.031306 55.2746 479 0.0000 2.047216 55.7076 480 0.0000 2.053752 55.8854 481 0.0000 2.069134 56.3040 482 0.0000 2.080280 56.6073 483 0.0000 2.082021 56.6547 484 0.0000 2.091709 56.9183 485 0.0000 2.094753 57.0011 486 0.0000 2.097824 57.0847 487 0.0000 2.100441 57.1559 488 0.0000 2.103221 57.2316 489 0.0000 2.110022 57.4166 490 0.0000 2.116547 57.5942 491 0.0000 2.120096 57.6907 492 0.0000 2.121587 57.7313 493 0.0000 2.122427 57.7542 494 0.0000 2.123362 57.7796 495 0.0000 2.126174 57.8561 496 0.0000 2.127217 57.8845 497 0.0000 2.134060 58.0707 498 0.0000 2.137170 58.1554 499 0.0000 2.138563 58.1932 500 0.0000 2.148342 58.4594 501 0.0000 2.154046 58.6146 502 0.0000 2.155898 58.6650 503 0.0000 2.159110 58.7524 504 0.0000 2.175053 59.1862 505 0.0000 2.176702 59.2311 506 0.0000 2.180151 59.3249 507 0.0000 2.182189 59.3804 508 0.0000 2.192710 59.6667 509 0.0000 2.212517 60.2056 510 0.0000 2.224743 60.5383 511 0.0000 2.236070 60.8466 512 0.0000 2.237681 60.8904 513 0.0000 2.249839 61.2212 514 0.0000 2.255440 61.3736 515 0.0000 2.267861 61.7116 516 0.0000 2.274265 61.8859 517 0.0000 2.278305 61.9958 518 0.0000 2.286049 62.2065 519 0.0000 2.300672 62.6045 520 0.0000 2.309965 62.8573 521 0.0000 2.313763 62.9607 522 0.0000 2.323875 63.2358 523 0.0000 2.344246 63.7902 524 0.0000 2.362068 64.2751 525 0.0000 2.370081 64.4932 526 0.0000 2.380153 64.7673 527 0.0000 2.392695 65.1085 528 0.0000 2.405053 65.4448 529 0.0000 2.410519 65.5936 530 0.0000 2.427285 66.0498 531 0.0000 2.428106 66.0721 532 0.0000 2.434462 66.2451 533 0.0000 2.445715 66.5513 534 0.0000 2.447652 66.6040 535 0.0000 2.457894 66.8827 536 0.0000 2.473611 67.3104 537 0.0000 2.480141 67.4881 538 0.0000 2.488585 67.7179 539 0.0000 2.495570 67.9079 540 0.0000 2.503273 68.1175 541 0.0000 2.511572 68.3434 542 0.0000 2.543470 69.2113 543 0.0000 2.546605 69.2967 544 0.0000 2.555481 69.5382 545 0.0000 2.562877 69.7394 546 0.0000 2.567301 69.8598 547 0.0000 2.579788 70.1996 548 0.0000 2.584355 70.3239 549 0.0000 2.603300 70.8394 550 0.0000 2.610512 71.0356 551 0.0000 2.622671 71.3665 552 0.0000 2.633313 71.6561 553 0.0000 2.657881 72.3246 554 0.0000 2.676472 72.8305 555 0.0000 2.683981 73.0348 556 0.0000 2.689375 73.1816 557 0.0000 2.693717 73.2998 558 0.0000 2.699259 73.4506 559 0.0000 2.700325 73.4796 560 0.0000 2.707355 73.6709 561 0.0000 2.714418 73.8631 562 0.0000 2.720828 74.0375 563 0.0000 2.742287 74.6214 564 0.0000 2.763268 75.1923 565 0.0000 2.774659 75.5023 566 0.0000 2.792602 75.9906 567 0.0000 2.800075 76.1939 568 0.0000 2.805458 76.3404 569 0.0000 2.829541 76.9957 570 0.0000 2.839755 77.2737 571 0.0000 2.849783 77.5465 572 0.0000 2.885545 78.5197 573 0.0000 2.927644 79.6652 574 0.0000 2.931186 79.7616 575 0.0000 2.950975 80.3001 576 0.0000 2.959109 80.5215 577 0.0000 2.996395 81.5361 578 0.0000 3.008934 81.8773 579 0.0000 3.075880 83.6990 580 0.0000 3.079029 83.7846 581 0.0000 3.101946 84.4082 582 0.0000 3.108992 84.6000 583 0.0000 3.113185 84.7141 584 0.0000 3.124460 85.0209 585 0.0000 3.136222 85.3409 586 0.0000 3.148456 85.6738 587 0.0000 3.165166 86.1286 588 0.0000 3.179097 86.5076 589 0.0000 3.207507 87.2807 590 0.0000 3.271315 89.0170 591 0.0000 3.281603 89.2969 592 0.0000 3.294598 89.6506 593 0.0000 3.389355 92.2290 594 0.0000 3.431076 93.3643 595 0.0000 3.440495 93.6206 596 0.0000 3.446731 93.7903 597 0.0000 3.469448 94.4085 598 0.0000 3.526128 95.9508 599 0.0000 3.582081 97.4734 600 0.0000 3.599921 97.9588 601 0.0000 3.604321 98.0786 602 0.0000 3.629336 98.7592 603 0.0000 3.689271 100.3902 604 0.0000 3.731607 101.5422 605 0.0000 3.892225 105.9128 606 0.0000 3.983184 108.3879 607 0.0000 4.005083 108.9838 608 0.0000 4.070539 110.7650 609 0.0000 4.079746 111.0155 610 0.0000 4.102567 111.6365 611 0.0000 4.109369 111.8216 612 0.0000 4.122718 112.1849 613 0.0000 4.137712 112.5929 614 0.0000 4.144889 112.7882 615 0.0000 4.165651 113.3531 616 0.0000 4.186138 113.9106 617 0.0000 4.186412 113.9180 618 0.0000 4.211478 114.6001 619 0.0000 4.225558 114.9833 620 0.0000 4.231485 115.1446 621 0.0000 4.246949 115.5654 622 0.0000 4.275770 116.3496 623 0.0000 4.299560 116.9970 624 0.0000 4.337866 118.0393 625 0.0000 4.350433 118.3813 626 0.0000 4.368348 118.8688 627 0.0000 4.505082 122.5895 628 0.0000 4.543072 123.6233 629 0.0000 4.566529 124.2616 630 0.0000 4.608319 125.3987 631 0.0000 4.637514 126.1932 632 0.0000 4.659757 126.7984 633 0.0000 4.674848 127.2091 634 0.0000 4.686309 127.5210 635 0.0000 4.710661 128.1836 636 0.0000 4.732402 128.7752 637 0.0000 4.755168 129.3947 638 0.0000 4.805117 130.7539 639 0.0000 4.830234 131.4373 640 0.0000 4.850012 131.9755 641 0.0000 4.876212 132.6885 642 0.0000 4.976333 135.4129 643 0.0000 5.002679 136.1298 644 0.0000 5.010993 136.3561 645 0.0000 5.033175 136.9597 646 0.0000 5.056160 137.5851 647 0.0000 5.099949 138.7767 648 0.0000 5.106728 138.9611 649 0.0000 5.116869 139.2371 650 0.0000 5.121639 139.3669 651 0.0000 5.157677 140.3475 652 0.0000 5.171935 140.7355 653 0.0000 5.203418 141.5922 654 0.0000 5.246210 142.7566 655 0.0000 5.294334 144.0662 656 0.0000 5.325884 144.9247 657 0.0000 5.351557 145.6233 658 0.0000 5.379006 146.3702 659 0.0000 5.457525 148.5068 660 0.0000 6.138094 167.0260 661 0.0000 6.366410 173.2388 662 0.0000 6.391675 173.9263 663 0.0000 6.474783 176.1878 664 0.0000 6.676639 181.6806 665 0.0000 6.937281 188.7730 666 0.0000 7.044947 191.7028 667 0.0000 7.060309 192.1208 668 0.0000 7.079179 192.6343 669 0.0000 7.097855 193.1425 670 0.0000 7.134887 194.1501 671 0.0000 7.196732 195.8330 672 0.0000 7.219087 196.4414 673 0.0000 7.265525 197.7050 674 0.0000 7.458382 202.9529 675 0.0000 7.980138 217.1506 676 0.0000 8.071908 219.6478 677 0.0000 8.095372 220.2863 678 0.0000 8.244186 224.3357 679 0.0000 8.364191 227.6012 680 0.0000 8.449530 229.9234 681 0.0000 8.522256 231.9024 682 0.0000 31.968541 869.9082 683 0.0000 32.054736 872.2537 684 0.0000 32.122630 874.1012 685 0.0000 32.159026 875.0916 686 0.0000 43.715256 1189.5526 ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 Mn: 0.050886 3.039648 1 O : -0.602271 0.042530 2 H : 0.335539 0.006850 3 N : -0.518911 -0.005917 4 N : -0.563176 -0.015365 5 N : -0.551352 -0.049923 6 N : -0.832561 -0.077727 7 C : 0.343688 0.006668 8 O : -0.340774 0.004543 9 N : -0.375918 0.003879 10 C : -0.140814 -0.000081 11 C : -0.258161 -0.000004 12 C : -0.279360 -0.000039 13 C : -0.266289 0.000196 14 H : 0.119407 -0.000122 15 H : 0.114239 -0.000092 16 H : 0.125004 -0.000031 17 H : 0.110401 -0.000003 18 H : 0.114887 0.000308 19 H : 0.122108 0.000270 20 H : 0.121645 0.000053 21 H : 0.124704 0.000015 22 H : 0.127393 0.000044 23 C : 0.127551 0.000158 24 C : 0.123958 0.007938 25 H : 0.096417 -0.001105 26 H : 0.128509 -0.001270 27 H : 0.117941 -0.000362 28 H : 0.124777 -0.003332 29 C : 0.129435 0.009973 30 C : 0.189557 -0.000506 31 H : 0.131718 -0.002825 32 H : 0.122907 -0.000384 33 H : 0.131894 0.002710 34 H : 0.105858 -0.005157 35 C : 0.362843 0.004762 36 N : -0.372887 0.012226 37 C : -0.133100 -0.000648 38 C : -0.259152 0.000451 39 C : -0.311620 -0.000007 40 C : -0.263609 0.000216 41 H : 0.115035 -0.000039 42 H : 0.118415 0.000124 43 H : 0.123058 -0.000103 44 H : 0.122661 0.000158 45 H : 0.119007 0.000210 46 H : 0.116897 0.000022 47 H : 0.146218 0.000084 48 H : 0.127215 0.000019 49 H : 0.131761 0.000031 50 O : -0.327883 -0.011289 51 C : 0.126999 0.004303 52 C : 0.090506 -0.001395 53 H : 0.131593 -0.000420 54 H : 0.132730 -0.003661 55 H : 0.127396 -0.004008 56 H : 0.110937 0.006550 57 C : 0.330291 0.006324 58 N : -0.426496 0.013555 59 C : -0.126454 -0.001015 60 C : -0.262749 0.000627 61 C : -0.295052 0.000222 62 C : -0.270567 0.000525 63 O : -0.315760 0.006892 64 H : 0.117298 0.000011 65 H : 0.119318 0.000154 66 H : 0.127416 0.000007 67 H : 0.127968 0.000107 68 H : 0.122533 0.000261 69 H : 0.123098 0.000002 70 H : 0.132511 -0.000058 71 H : 0.133534 -0.000002 72 H : 0.131194 0.000010 73 H : 0.367651 0.000771 74 H : 0.364326 0.001508 75 H : 0.354085 0.000977 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: 3.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 Mns : 6.778986 s : 6.778986 pz : 4.164687 p : 12.738772 px : 4.305616 py : 4.268469 dz2 : 0.855412 d : 5.408056 dxz : 1.142471 dyz : 1.187515 dx2y2 : 0.985259 dxy : 1.237399 f0 : 0.006660 f : 0.023063 f+1 : 0.003765 f-1 : 0.003427 f+2 : 0.001425 f-2 : 0.000434 f+3 : 0.003851 f-3 : 0.003500 g0 : 0.000062 g : 0.000237 g+1 : 0.000027 g-1 : 0.000034 g+2 : 0.000020 g-2 : 0.000010 g+3 : 0.000007 g-3 : 0.000009 g+4 : 0.000037 g-4 : 0.000031 1 O s : 3.793866 s : 3.793866 pz : 1.541915 p : 4.789587 px : 1.490098 py : 1.757575 dz2 : 0.004962 d : 0.017744 dxz : 0.003732 dyz : 0.002258 dx2y2 : 0.004359 dxy : 0.002432 f0 : 0.000240 f : 0.001074 f+1 : 0.000108 f-1 : 0.000122 f+2 : 0.000203 f-2 : 0.000068 f+3 : 0.000184 f-3 : 0.000148 2 H s : 0.613118 s : 0.613118 pz : 0.014102 p : 0.051343 px : 0.022216 py : 0.015025 3 N s : 3.498607 s : 3.498607 pz : 1.202937 p : 3.968743 px : 1.230733 py : 1.535073 dz2 : 0.011657 d : 0.048120 dxz : 0.014358 dyz : 0.008953 dx2y2 : 0.004993 dxy : 0.008160 f0 : 0.000526 f : 0.003441 f+1 : 0.000550 f-1 : 0.000520 f+2 : 0.000504 f-2 : 0.000466 f+3 : 0.000406 f-3 : 0.000468 4 N s : 3.583711 s : 3.583711 pz : 1.200589 p : 3.929672 px : 1.292457 py : 1.436626 dz2 : 0.010138 d : 0.046434 dxz : 0.013902 dyz : 0.009096 dx2y2 : 0.007956 dxy : 0.005342 f0 : 0.000520 f : 0.003359 f+1 : 0.000402 f-1 : 0.000506 f+2 : 0.000515 f-2 : 0.000549 f+3 : 0.000499 f-3 : 0.000367 5 N s : 3.490617 s : 3.490617 pz : 1.368749 p : 4.003028 px : 1.433901 py : 1.200378 dz2 : 0.011861 d : 0.054154 dxz : 0.009104 dyz : 0.012981 dx2y2 : 0.011450 dxy : 0.008758 f0 : 0.000471 f : 0.003552 f+1 : 0.000645 f-1 : 0.000381 f+2 : 0.000573 f-2 : 0.000508 f+3 : 0.000442 f-3 : 0.000531 6 N s : 3.546833 s : 3.546833 pz : 1.508561 p : 4.188907 px : 1.289797 py : 1.390549 dz2 : 0.011305 d : 0.093523 dxz : 0.019058 dyz : 0.016086 dx2y2 : 0.023780 dxy : 0.023294 f0 : 0.000392 f : 0.003299 f+1 : 0.000499 f-1 : 0.000469 f+2 : 0.000273 f-2 : 0.000371 f+3 : 0.000895 f-3 : 0.000401 7 C s : 2.928666 s : 2.928666 pz : 0.853547 p : 2.591275 px : 0.875479 py : 0.862249 dz2 : 0.027689 d : 0.136371 dxz : 0.041273 dyz : 0.016189 dx2y2 : 0.021286 dxy : 0.029935 8 O s : 3.739257 s : 3.739257 pz : 1.665545 p : 4.585621 px : 1.351119 py : 1.568957 dz2 : 0.002052 d : 0.015896 dxz : 0.003918 dyz : 0.000761 dx2y2 : 0.004928 dxy : 0.004236 9 N s : 3.445707 s : 3.445707 pz : 1.208023 p : 3.908757 px : 1.246493 py : 1.454241 dz2 : 0.006086 d : 0.021454 dxz : 0.004317 dyz : 0.004152 dx2y2 : 0.003310 dxy : 0.003589 10 C s : 3.154641 s : 3.154641 pz : 0.951537 p : 2.921039 px : 0.995440 py : 0.974061 dz2 : 0.009664 d : 0.065135 dxz : 0.015513 dyz : 0.014673 dx2y2 : 0.013245 dxy : 0.012040 11 C s : 3.109388 s : 3.109388 pz : 1.055603 p : 3.119432 px : 1.064812 py : 0.999017 dz2 : 0.002661 d : 0.029341 dxz : 0.008737 dyz : 0.006871 dx2y2 : 0.004619 dxy : 0.006454 12 C s : 3.116338 s : 3.116338 pz : 1.034178 p : 3.133391 px : 1.030881 py : 1.068332 dz2 : 0.003580 d : 0.029630 dxz : 0.006837 dyz : 0.008161 dx2y2 : 0.005021 dxy : 0.006032 13 C s : 3.116551 s : 3.116551 pz : 1.047118 p : 3.120416 px : 1.024621 py : 1.048678 dz2 : 0.001909 d : 0.029321 dxz : 0.008892 dyz : 0.007803 dx2y2 : 0.005896 dxy : 0.004822 14 H s : 0.880593 s : 0.880593 15 H s : 0.885761 s : 0.885761 16 H s : 0.874996 s : 0.874996 17 H s : 0.889599 s : 0.889599 18 H s : 0.885113 s : 0.885113 19 H s : 0.877892 s : 0.877892 20 H s : 0.878355 s : 0.878355 21 H s : 0.875296 s : 0.875296 22 H s : 0.872607 s : 0.872607 23 C s : 2.882537 s : 2.882537 pz : 0.869143 p : 2.937069 px : 1.029182 py : 1.038744 dz2 : 0.015655 d : 0.052843 dxz : 0.012291 dyz : 0.008398 dx2y2 : 0.008842 dxy : 0.007657 24 C s : 2.923330 s : 2.923330 pz : 1.041468 p : 2.902822 px : 0.835977 py : 1.025377 dz2 : 0.012372 d : 0.049890 dxz : 0.010869 dyz : 0.004360 dx2y2 : 0.013930 dxy : 0.008359 25 H s : 0.903583 s : 0.903583 26 H s : 0.871491 s : 0.871491 27 H s : 0.882059 s : 0.882059 28 H s : 0.875223 s : 0.875223 29 C s : 2.888176 s : 2.888176 pz : 1.075379 p : 2.934301 px : 1.033604 py : 0.825318 dz2 : 0.007900 d : 0.048088 dxz : 0.009258 dyz : 0.010721 dx2y2 : 0.013795 dxy : 0.006414 30 C s : 2.801988 s : 2.801988 pz : 0.848341 p : 2.955653 px : 1.062551 py : 1.044761 dz2 : 0.015350 d : 0.052802 dxz : 0.010942 dyz : 0.009911 dx2y2 : 0.012759 dxy : 0.003840 31 H s : 0.868282 s : 0.868282 32 H s : 0.877093 s : 0.877093 33 H s : 0.868106 s : 0.868106 34 H s : 0.894142 s : 0.894142 35 C s : 2.906559 s : 2.906559 pz : 0.856445 p : 2.592300 px : 0.856003 py : 0.879852 dz2 : 0.032836 d : 0.138297 dxz : 0.016271 dyz : 0.033702 dx2y2 : 0.021872 dxy : 0.033616 36 N s : 3.443365 s : 3.443365 pz : 1.245395 p : 3.907562 px : 1.401360 py : 1.260807 dz2 : 0.005141 d : 0.021960 dxz : 0.004689 dyz : 0.004564 dx2y2 : 0.004011 dxy : 0.003554 37 C s : 3.152855 s : 3.152855 pz : 0.976993 p : 2.915152 px : 0.956714 py : 0.981445 dz2 : 0.009284 d : 0.065094 dxz : 0.014225 dyz : 0.015135 dx2y2 : 0.012783 dxy : 0.013666 38 C s : 3.113810 s : 3.113810 pz : 1.052943 p : 3.116047 px : 1.001479 py : 1.061625 dz2 : 0.003375 d : 0.029295 dxz : 0.006890 dyz : 0.008043 dx2y2 : 0.003824 dxy : 0.007162 39 C s : 3.131954 s : 3.131954 pz : 1.032204 p : 3.150116 px : 1.068727 py : 1.049184 dz2 : 0.003491 d : 0.029551 dxz : 0.008928 dyz : 0.006410 dx2y2 : 0.004221 dxy : 0.006500 40 C s : 3.112783 s : 3.112783 pz : 1.057022 p : 3.121556 px : 1.046981 py : 1.017554 dz2 : 0.001832 d : 0.029270 dxz : 0.008578 dyz : 0.008272 dx2y2 : 0.004658 dxy : 0.005930 41 H s : 0.884965 s : 0.884965 42 H s : 0.881585 s : 0.881585 43 H s : 0.876942 s : 0.876942 44 H s : 0.877339 s : 0.877339 45 H s : 0.880993 s : 0.880993 46 H s : 0.883103 s : 0.883103 47 H s : 0.853782 s : 0.853782 48 H s : 0.872785 s : 0.872785 49 H s : 0.868239 s : 0.868239 50 O s : 3.738477 s : 3.738477 pz : 1.606462 p : 4.573176 px : 1.593828 py : 1.372886 dz2 : 0.002234 d : 0.016231 dxz : 0.001083 dyz : 0.004813 dx2y2 : 0.004503 dxy : 0.003597 51 C s : 2.922976 s : 2.922976 pz : 1.025572 p : 2.899640 px : 0.860590 py : 1.013479 dz2 : 0.012920 d : 0.050385 dxz : 0.009049 dyz : 0.004874 dx2y2 : 0.009663 dxy : 0.013879 52 C s : 2.893548 s : 2.893548 pz : 0.873701 p : 2.962667 px : 1.068779 py : 1.020187 dz2 : 0.013859 d : 0.053279 dxz : 0.011462 dyz : 0.011528 dx2y2 : 0.003983 dxy : 0.012448 53 H s : 0.868407 s : 0.868407 54 H s : 0.867270 s : 0.867270 55 H s : 0.872604 s : 0.872604 56 H s : 0.889063 s : 0.889063 57 C s : 2.944736 s : 2.944736 pz : 0.869234 p : 2.587155 px : 0.874473 py : 0.843447 dz2 : 0.017505 d : 0.137817 dxz : 0.040909 dyz : 0.014243 dx2y2 : 0.032573 dxy : 0.032588 58 N s : 3.475298 s : 3.475298 pz : 1.338851 p : 3.928577 px : 1.274708 py : 1.315018 dz2 : 0.004565 d : 0.022621 dxz : 0.004035 dyz : 0.005429 dx2y2 : 0.002873 dxy : 0.005719 59 C s : 3.153229 s : 3.153229 pz : 0.956883 p : 2.908731 px : 0.952357 py : 0.999490 dz2 : 0.010457 d : 0.064495 dxz : 0.016039 dyz : 0.013726 dx2y2 : 0.008638 dxy : 0.015636 60 C s : 3.116609 s : 3.116609 pz : 1.048121 p : 3.116933 px : 1.026925 py : 1.041887 dz2 : 0.001037 d : 0.029207 dxz : 0.008484 dyz : 0.009254 dx2y2 : 0.002692 dxy : 0.007740 61 C s : 3.134868 s : 3.134868 pz : 1.048873 p : 3.130710 px : 1.043606 py : 1.038231 dz2 : 0.001580 d : 0.029474 dxz : 0.008816 dyz : 0.008420 dx2y2 : 0.002626 dxy : 0.008031 62 C s : 3.123527 s : 3.123527 pz : 1.025930 p : 3.117792 px : 1.057036 py : 1.034827 dz2 : 0.001944 d : 0.029247 dxz : 0.008571 dyz : 0.008227 dx2y2 : 0.001792 dxy : 0.008713 63 O s : 3.743567 s : 3.743567 pz : 1.619795 p : 4.555755 px : 1.360942 py : 1.575018 dz2 : 0.001988 d : 0.016438 dxz : 0.003863 dyz : 0.000559 dx2y2 : 0.005036 dxy : 0.004993 64 H s : 0.882702 s : 0.882702 65 H s : 0.880682 s : 0.880682 66 H s : 0.872584 s : 0.872584 67 H s : 0.872032 s : 0.872032 68 H s : 0.877467 s : 0.877467 69 H s : 0.876902 s : 0.876902 70 H s : 0.867489 s : 0.867489 71 H s : 0.866466 s : 0.866466 72 H s : 0.868806 s : 0.868806 73 H s : 0.632349 s : 0.632349 74 H s : 0.635674 s : 0.635674 75 H s : 0.645915 s : 0.645915 SPIN 0 Mns : 0.095878 s : 0.095878 pz : 0.012511 p : 0.046955 px : 0.020210 py : 0.014234 dz2 : 0.180912 d : 2.896526 dxz : 0.874579 dyz : 0.826604 dx2y2 : 0.281870 dxy : 0.732561 f0 : 0.000112 f : 0.000337 f+1 : 0.000188 f-1 : 0.000105 f+2 : 0.000030 f-2 : 0.000004 f+3 : 0.000133 f-3 : -0.000234 g0 : -0.000018 g : -0.000048 g+1 : -0.000001 g-1 : -0.000001 g+2 : -0.000015 g-2 : -0.000000 g+3 : -0.000001 g-3 : -0.000002 g+4 : -0.000008 g-4 : -0.000001 1 O s : -0.000718 s : -0.000718 pz : -0.042249 p : 0.041271 px : 0.021811 py : 0.061709 dz2 : 0.000227 d : 0.001843 dxz : 0.000978 dyz : 0.000526 dx2y2 : 0.000065 dxy : 0.000047 f0 : 0.000021 f : 0.000134 f+1 : 0.000083 f-1 : 0.000030 f+2 : -0.000002 f-2 : 0.000007 f+3 : -0.000002 f-3 : -0.000003 2 H s : 0.006600 s : 0.006600 pz : -0.000316 p : 0.000250 px : 0.000070 py : 0.000496 3 N s : -0.009111 s : -0.009111 pz : 0.009380 p : -0.001012 px : -0.035999 py : 0.025607 dz2 : 0.000330 d : 0.004088 dxz : 0.001381 dyz : 0.000114 dx2y2 : 0.000546 dxy : 0.001717 f0 : 0.000055 f : 0.000118 f+1 : 0.000029 f-1 : -0.000009 f+2 : -0.000007 f-2 : 0.000012 f+3 : 0.000031 f-3 : 0.000007 4 N s : -0.003654 s : -0.003654 pz : -0.010031 p : -0.015882 px : 0.012635 py : -0.018487 dz2 : 0.000139 d : 0.004040 dxz : 0.001426 dyz : 0.000128 dx2y2 : 0.001610 dxy : 0.000737 f0 : 0.000035 f : 0.000131 f+1 : 0.000029 f-1 : 0.000016 f+2 : 0.000036 f-2 : 0.000013 f+3 : -0.000012 f-3 : 0.000014 5 N s : -0.015628 s : -0.015628 pz : 0.017010 p : -0.039431 px : 0.035750 py : -0.092191 dz2 : 0.000323 d : 0.004940 dxz : 0.000111 dyz : 0.001951 dx2y2 : 0.000681 dxy : 0.001875 f0 : 0.000061 f : 0.000197 f+1 : -0.000016 f-1 : 0.000021 f+2 : 0.000031 f-2 : -0.000015 f+3 : 0.000063 f-3 : 0.000052 6 N s : -0.012934 s : -0.012934 pz : -0.060457 p : -0.066928 px : -0.003226 py : -0.003245 dz2 : 0.000342 d : 0.002007 dxz : 0.000656 dyz : 0.000989 dx2y2 : 0.000001 dxy : 0.000019 f0 : 0.000018 f : 0.000128 f+1 : 0.000052 f-1 : 0.000052 f+2 : 0.000002 f-2 : 0.000001 f+3 : 0.000000 f-3 : 0.000004 7 C s : 0.001160 s : 0.001160 pz : 0.000648 p : 0.005030 px : 0.000702 py : 0.003681 dz2 : -0.000107 d : 0.000478 dxz : -0.000226 dyz : 0.000173 dx2y2 : 0.000586 dxy : 0.000053 8 O s : 0.000085 s : 0.000085 pz : -0.003889 p : 0.004465 px : -0.003243 py : 0.011597 dz2 : 0.000003 d : -0.000007 dxz : 0.000007 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000017 9 N s : 0.000085 s : 0.000085 pz : 0.000468 p : 0.003789 px : -0.000479 py : 0.003800 dz2 : 0.000002 d : 0.000004 dxz : 0.000001 dyz : 0.000003 dx2y2 : -0.000002 dxy : -0.000001 10 C s : -0.000065 s : -0.000065 pz : 0.000010 p : -0.000058 px : -0.000060 py : -0.000008 dz2 : 0.000011 d : 0.000042 dxz : 0.000011 dyz : -0.000002 dx2y2 : 0.000016 dxy : 0.000006 11 C s : -0.000072 s : -0.000072 pz : -0.000074 p : 0.000059 px : -0.000048 py : 0.000181 dz2 : 0.000000 d : 0.000009 dxz : 0.000003 dyz : 0.000005 dx2y2 : 0.000002 dxy : -0.000001 12 C s : -0.000016 s : -0.000016 pz : -0.000023 p : -0.000024 px : -0.000009 py : 0.000008 dz2 : -0.000000 d : 0.000001 dxz : 0.000001 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 13 C s : 0.000045 s : 0.000045 pz : -0.000141 p : 0.000154 px : 0.000237 py : 0.000059 dz2 : -0.000000 d : -0.000004 dxz : -0.000002 dyz : 0.000000 dx2y2 : -0.000001 dxy : -0.000001 14 H s : -0.000122 s : -0.000122 15 H s : -0.000092 s : -0.000092 16 H s : -0.000031 s : -0.000031 17 H s : -0.000003 s : -0.000003 18 H s : 0.000308 s : 0.000308 19 H s : 0.000270 s : 0.000270 20 H s : 0.000053 s : 0.000053 21 H s : 0.000015 s : 0.000015 22 H s : 0.000044 s : 0.000044 23 C s : -0.001328 s : -0.001328 pz : 0.000247 p : 0.001323 px : 0.000625 py : 0.000451 dz2 : 0.000240 d : 0.000163 dxz : 0.000143 dyz : -0.000107 dx2y2 : -0.000089 dxy : -0.000024 24 C s : 0.000954 s : 0.000954 pz : 0.001832 p : 0.007343 px : 0.004559 py : 0.000952 dz2 : -0.000109 d : -0.000359 dxz : -0.000197 dyz : 0.000005 dx2y2 : -0.000054 dxy : -0.000003 25 H s : -0.001105 s : -0.001105 26 H s : -0.001270 s : -0.001270 27 H s : -0.000362 s : -0.000362 28 H s : -0.003332 s : -0.003332 29 C s : 0.000826 s : 0.000826 pz : 0.001787 p : 0.009465 px : 0.000958 py : 0.006719 dz2 : -0.000086 d : -0.000317 dxz : -0.000035 dyz : -0.000113 dx2y2 : -0.000074 dxy : -0.000009 30 C s : -0.000636 s : -0.000636 pz : -0.000506 p : -0.000126 px : 0.000006 py : 0.000374 dz2 : 0.000250 d : 0.000256 dxz : 0.000099 dyz : -0.000193 dx2y2 : 0.000110 dxy : -0.000011 31 H s : -0.002825 s : -0.002825 32 H s : -0.000384 s : -0.000384 33 H s : 0.002710 s : 0.002710 34 H s : -0.005157 s : -0.005157 35 C s : 0.000771 s : 0.000771 pz : 0.001062 p : 0.003553 px : -0.000575 py : 0.003066 dz2 : 0.000183 d : 0.000438 dxz : -0.000072 dyz : 0.000233 dx2y2 : 0.000097 dxy : -0.000003 36 N s : 0.000312 s : 0.000312 pz : 0.004016 p : 0.011925 px : 0.007007 py : 0.000903 dz2 : 0.000001 d : -0.000012 dxz : -0.000008 dyz : 0.000001 dx2y2 : -0.000001 dxy : -0.000005 37 C s : -0.000150 s : -0.000150 pz : -0.000270 p : -0.000612 px : -0.000174 py : -0.000168 dz2 : 0.000014 d : 0.000113 dxz : -0.000000 dyz : 0.000027 dx2y2 : 0.000058 dxy : 0.000015 38 C s : 0.000044 s : 0.000044 pz : 0.000045 p : 0.000406 px : 0.000342 py : 0.000019 dz2 : -0.000001 d : 0.000000 dxz : 0.000002 dyz : -0.000002 dx2y2 : 0.000000 dxy : 0.000000 39 C s : -0.000049 s : -0.000049 pz : -0.000001 p : 0.000043 px : 0.000023 py : 0.000021 dz2 : -0.000001 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 40 C s : -0.000005 s : -0.000005 pz : 0.000174 p : 0.000217 px : 0.000001 py : 0.000041 dz2 : 0.000001 d : 0.000004 dxz : -0.000001 dyz : 0.000002 dx2y2 : -0.000001 dxy : 0.000003 41 H s : -0.000039 s : -0.000039 42 H s : 0.000124 s : 0.000124 43 H s : -0.000103 s : -0.000103 44 H s : 0.000158 s : 0.000158 45 H s : 0.000210 s : 0.000210 46 H s : 0.000022 s : 0.000022 47 H s : 0.000084 s : 0.000084 48 H s : 0.000019 s : 0.000019 49 H s : 0.000031 s : 0.000031 50 O s : -0.000238 s : -0.000238 pz : 0.004753 p : -0.011060 px : -0.014871 py : -0.000942 dz2 : -0.000001 d : 0.000009 dxz : -0.000001 dyz : -0.000002 dx2y2 : -0.000007 dxy : 0.000020 51 C s : 0.000873 s : 0.000873 pz : 0.000971 p : 0.003748 px : 0.001651 py : 0.001125 dz2 : -0.000096 d : -0.000318 dxz : -0.000147 dyz : -0.000064 dx2y2 : -0.000002 dxy : -0.000009 52 C s : -0.000364 s : -0.000364 pz : 0.000412 p : -0.001210 px : -0.000471 py : -0.001151 dz2 : -0.000137 d : 0.000179 dxz : 0.000030 dyz : 0.000351 dx2y2 : 0.000014 dxy : -0.000080 53 H s : -0.000420 s : -0.000420 54 H s : -0.003661 s : -0.003661 55 H s : -0.004008 s : -0.004008 56 H s : 0.006550 s : 0.006550 57 C s : 0.001133 s : 0.001133 pz : 0.002245 p : 0.004409 px : 0.001372 py : 0.000792 dz2 : 0.000273 d : 0.000782 dxz : 0.000286 dyz : 0.000084 dx2y2 : 0.000018 dxy : 0.000121 58 N s : 0.000089 s : 0.000089 pz : 0.006340 p : 0.013476 px : 0.002075 py : 0.005061 dz2 : 0.000005 d : -0.000010 dxz : -0.000000 dyz : -0.000006 dx2y2 : -0.000001 dxy : -0.000008 59 C s : -0.000314 s : -0.000314 pz : -0.000361 p : -0.000826 px : -0.000280 py : -0.000185 dz2 : 0.000043 d : 0.000125 dxz : 0.000018 dyz : 0.000005 dx2y2 : 0.000003 dxy : 0.000057 60 C s : 0.000069 s : 0.000069 pz : 0.000085 p : 0.000557 px : 0.000298 py : 0.000174 dz2 : -0.000001 d : 0.000001 dxz : 0.000002 dyz : -0.000000 dx2y2 : -0.000001 dxy : -0.000000 61 C s : 0.000027 s : 0.000027 pz : 0.000069 p : 0.000196 px : 0.000064 py : 0.000064 dz2 : -0.000001 d : -0.000001 dxz : 0.000000 dyz : -0.000001 dx2y2 : -0.000001 dxy : 0.000001 62 C s : -0.000004 s : -0.000004 pz : 0.000315 p : 0.000523 px : 0.000055 py : 0.000153 dz2 : 0.000000 d : 0.000006 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000001 dxy : 0.000003 63 O s : 0.000123 s : 0.000123 pz : 0.009252 p : 0.006783 px : -0.002958 py : 0.000489 dz2 : 0.000000 d : -0.000015 dxz : -0.000013 dyz : -0.000001 dx2y2 : 0.000001 dxy : -0.000003 64 H s : 0.000011 s : 0.000011 65 H s : 0.000154 s : 0.000154 66 H s : 0.000007 s : 0.000007 67 H s : 0.000107 s : 0.000107 68 H s : 0.000261 s : 0.000261 69 H s : 0.000002 s : 0.000002 70 H s : -0.000058 s : -0.000058 71 H s : -0.000002 s : -0.000002 72 H s : 0.000010 s : 0.000010 73 H s : 0.000771 s : 0.000771 74 H s : 0.001508 s : 0.001508 75 H s : 0.000977 s : 0.000977 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 Mn: -0.511772 2.879619 1 O : -0.254424 0.066936 2 H : 0.141508 0.007162 3 N : -0.581469 0.029508 4 N : -0.584315 0.016230 5 N : -0.566087 -0.008711 6 N : -0.636781 -0.045399 7 C : 0.273679 0.006121 8 O : -0.277620 0.004676 9 N : -0.143704 0.003964 10 C : -0.041415 0.000010 11 C : -0.338460 0.000335 12 C : -0.329331 0.000023 13 C : -0.338214 0.000034 14 H : 0.122053 -0.000066 15 H : 0.124257 -0.000050 16 H : 0.120135 -0.000003 17 H : 0.119879 -0.000008 18 H : 0.124311 0.000163 19 H : 0.121979 0.000129 20 H : 0.123467 0.000034 21 H : 0.123709 0.000006 22 H : 0.130468 0.000028 23 C : 0.071411 0.001541 24 C : 0.076479 0.005186 25 H : 0.143480 -0.000860 26 H : 0.142286 -0.000917 27 H : 0.157264 -0.000269 28 H : 0.146259 -0.002611 29 C : 0.076554 0.006011 30 C : 0.079586 0.001273 31 H : 0.153340 -0.002026 32 H : 0.158175 -0.000196 33 H : 0.148115 0.002491 34 H : 0.151647 -0.003918 35 C : 0.280229 0.002773 36 N : -0.125600 0.011752 37 C : -0.040227 -0.000142 38 C : -0.336131 0.000458 39 C : -0.333271 0.000096 40 C : -0.338318 0.000430 41 H : 0.121971 -0.000025 42 H : 0.126186 0.000070 43 H : 0.122853 -0.000070 44 H : 0.123102 0.000067 45 H : 0.126275 0.000114 46 H : 0.121210 -0.000004 47 H : 0.125708 0.000023 48 H : 0.125199 0.000019 49 H : 0.132780 0.000016 50 O : -0.261345 -0.010067 51 C : 0.080834 0.002149 52 C : 0.070883 -0.000349 53 H : 0.168051 -0.000185 54 H : 0.151787 -0.002901 55 H : 0.148925 -0.002727 56 H : 0.136038 0.004828 57 C : 0.279223 0.006012 58 N : -0.131847 0.013017 59 C : -0.043308 -0.000286 60 C : -0.338672 0.000662 61 C : -0.330328 0.000174 62 C : -0.334316 0.000640 63 O : -0.247605 0.006735 64 H : 0.122246 0.000003 65 H : 0.127372 0.000081 66 H : 0.124757 -0.000000 67 H : 0.125055 0.000046 68 H : 0.128546 0.000144 69 H : 0.124067 -0.000013 70 H : 0.125321 -0.000023 71 H : 0.125806 -0.000013 72 H : 0.133720 0.000003 73 H : 0.281156 -0.000025 74 H : 0.288249 -0.000051 75 H : 0.286972 0.000120 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 Mns : 6.261094 s : 6.261094 pz : 4.337388 p : 13.010371 px : 4.378931 py : 4.294052 dz2 : 1.134806 d : 6.178039 dxz : 1.239042 dyz : 1.286881 dx2y2 : 1.126295 dxy : 1.391016 f0 : 0.020206 f : 0.061649 f+1 : 0.009587 f-1 : 0.008370 f+2 : 0.003629 f-2 : 0.000957 f+3 : 0.010123 f-3 : 0.008777 g0 : 0.000160 g : 0.000619 g+1 : 0.000072 g-1 : 0.000084 g+2 : 0.000054 g-2 : 0.000023 g+3 : 0.000021 g-3 : 0.000027 g+4 : 0.000092 g-4 : 0.000085 1 O s : 3.472797 s : 3.472797 pz : 1.538606 p : 4.743643 px : 1.501757 py : 1.703280 dz2 : 0.010978 d : 0.035699 dxz : 0.008794 dyz : 0.004811 dx2y2 : 0.007166 dxy : 0.003949 f0 : 0.000657 f : 0.002285 f+1 : 0.000335 f-1 : 0.000290 f+2 : 0.000349 f-2 : 0.000116 f+3 : 0.000306 f-3 : 0.000232 2 H s : 0.680206 s : 0.680206 pz : 0.041328 p : 0.178285 px : 0.092183 py : 0.044775 3 N s : 3.220218 s : 3.220218 pz : 1.301525 p : 4.117582 px : 1.350120 py : 1.465937 dz2 : 0.054627 d : 0.224871 dxz : 0.068843 dyz : 0.036678 dx2y2 : 0.032034 dxy : 0.032690 f0 : 0.003194 f : 0.018798 f+1 : 0.003701 f-1 : 0.002572 f+2 : 0.003047 f-2 : 0.002910 f+3 : 0.001713 f-3 : 0.001660 4 N s : 3.225939 s : 3.225939 pz : 1.294651 p : 4.120574 px : 1.391196 py : 1.434728 dz2 : 0.053176 d : 0.219555 dxz : 0.062658 dyz : 0.040374 dx2y2 : 0.030422 dxy : 0.032924 f0 : 0.003292 f : 0.018246 f+1 : 0.003213 f-1 : 0.002756 f+2 : 0.002602 f-2 : 0.003138 f+3 : 0.001636 f-3 : 0.001610 5 N s : 3.207180 s : 3.207180 pz : 1.377952 p : 4.105076 px : 1.445168 py : 1.281956 dz2 : 0.052565 d : 0.235053 dxz : 0.041030 dyz : 0.051080 dx2y2 : 0.042062 dxy : 0.048316 f0 : 0.002959 f : 0.018777 f+1 : 0.002888 f-1 : 0.002758 f+2 : 0.002382 f-2 : 0.002920 f+3 : 0.002585 f-3 : 0.002284 6 N s : 3.197582 s : 3.197582 pz : 1.479639 p : 4.108503 px : 1.312754 py : 1.316109 dz2 : 0.045507 d : 0.309205 dxz : 0.047248 dyz : 0.047500 dx2y2 : 0.083870 dxy : 0.085080 f0 : 0.001537 f : 0.021491 f+1 : 0.002572 f-1 : 0.002500 f+2 : 0.002943 f-2 : 0.003303 f+3 : 0.005214 f-3 : 0.003422 7 C s : 2.726451 s : 2.726451 pz : 0.907230 p : 2.696130 px : 0.944571 py : 0.844329 dz2 : 0.064686 d : 0.303740 dxz : 0.092567 dyz : 0.034275 dx2y2 : 0.048246 dxy : 0.063966 8 O s : 3.543426 s : 3.543426 pz : 1.683214 p : 4.706974 px : 1.446859 py : 1.576901 dz2 : 0.003637 d : 0.027221 dxz : 0.006855 dyz : 0.001044 dx2y2 : 0.009185 dxy : 0.006500 9 N s : 3.104563 s : 3.104563 pz : 1.242994 p : 3.987220 px : 1.298231 py : 1.445995 dz2 : 0.014645 d : 0.051921 dxz : 0.012252 dyz : 0.010138 dx2y2 : 0.007297 dxy : 0.007589 10 C s : 2.842554 s : 2.842554 pz : 0.990773 p : 3.046956 px : 1.045375 py : 1.010808 dz2 : 0.019520 d : 0.151904 dxz : 0.039286 dyz : 0.034422 dx2y2 : 0.031099 dxy : 0.027578 11 C s : 2.963800 s : 2.963800 pz : 1.116770 p : 3.305321 px : 1.124406 py : 1.064146 dz2 : 0.006175 d : 0.069339 dxz : 0.020055 dyz : 0.016908 dx2y2 : 0.011579 dxy : 0.014622 12 C s : 2.962610 s : 2.962610 pz : 1.085708 p : 3.296787 px : 1.089228 py : 1.121852 dz2 : 0.008010 d : 0.069934 dxz : 0.017887 dyz : 0.018539 dx2y2 : 0.011892 dxy : 0.013607 13 C s : 2.963552 s : 2.963552 pz : 1.113328 p : 3.305230 px : 1.084464 py : 1.107438 dz2 : 0.004574 d : 0.069431 dxz : 0.020936 dyz : 0.018002 dx2y2 : 0.013780 dxy : 0.012139 14 H s : 0.877947 s : 0.877947 15 H s : 0.875743 s : 0.875743 16 H s : 0.879865 s : 0.879865 17 H s : 0.880121 s : 0.880121 18 H s : 0.875689 s : 0.875689 19 H s : 0.878021 s : 0.878021 20 H s : 0.876533 s : 0.876533 21 H s : 0.876291 s : 0.876291 22 H s : 0.869532 s : 0.869532 23 C s : 2.816535 s : 2.816535 pz : 0.883663 p : 2.994681 px : 1.039838 py : 1.071180 dz2 : 0.032396 d : 0.117373 dxz : 0.030249 dyz : 0.017586 dx2y2 : 0.020427 dxy : 0.016715 24 C s : 2.838086 s : 2.838086 pz : 1.041259 p : 2.974758 px : 0.878048 py : 1.055451 dz2 : 0.026578 d : 0.110678 dxz : 0.027312 dyz : 0.008191 dx2y2 : 0.031505 dxy : 0.017091 25 H s : 0.856520 s : 0.856520 26 H s : 0.857714 s : 0.857714 27 H s : 0.842736 s : 0.842736 28 H s : 0.853741 s : 0.853741 29 C s : 2.835172 s : 2.835172 pz : 1.029548 p : 2.980751 px : 1.095534 py : 0.855668 dz2 : 0.015976 d : 0.107523 dxz : 0.022019 dyz : 0.026044 dx2y2 : 0.028198 dxy : 0.015287 30 C s : 2.812080 s : 2.812080 pz : 0.891551 p : 2.990782 px : 1.040259 py : 1.058972 dz2 : 0.032754 d : 0.117552 dxz : 0.021982 dyz : 0.025601 dx2y2 : 0.030511 dxy : 0.006705 31 H s : 0.846660 s : 0.846660 32 H s : 0.841825 s : 0.841825 33 H s : 0.851885 s : 0.851885 34 H s : 0.848353 s : 0.848353 35 C s : 2.721423 s : 2.721423 pz : 0.910032 p : 2.690878 px : 0.851131 py : 0.929715 dz2 : 0.072764 d : 0.307470 dxz : 0.036691 dyz : 0.076220 dx2y2 : 0.050126 dxy : 0.071669 36 N s : 3.099966 s : 3.099966 pz : 1.273478 p : 3.973013 px : 1.408856 py : 1.290679 dz2 : 0.012067 d : 0.052620 dxz : 0.011664 dyz : 0.012181 dx2y2 : 0.008784 dxy : 0.007924 37 C s : 2.842742 s : 2.842742 pz : 1.014361 p : 3.045845 px : 0.999443 py : 1.032040 dz2 : 0.018788 d : 0.151640 dxz : 0.034539 dyz : 0.037062 dx2y2 : 0.029007 dxy : 0.032244 38 C s : 2.962831 s : 2.962831 pz : 1.109714 p : 3.303877 px : 1.071033 py : 1.123130 dz2 : 0.007571 d : 0.069422 dxz : 0.017692 dyz : 0.018383 dx2y2 : 0.009527 dxy : 0.016249 39 C s : 2.962441 s : 2.962441 pz : 1.079886 p : 3.301081 px : 1.120904 py : 1.100291 dz2 : 0.008002 d : 0.069749 dxz : 0.020561 dyz : 0.016597 dx2y2 : 0.009755 dxy : 0.014834 40 C s : 2.963784 s : 2.963784 pz : 1.116873 p : 3.305292 px : 1.108545 py : 1.079874 dz2 : 0.004484 d : 0.069243 dxz : 0.019689 dyz : 0.019304 dx2y2 : 0.011054 dxy : 0.014712 41 H s : 0.878029 s : 0.878029 42 H s : 0.873814 s : 0.873814 43 H s : 0.877147 s : 0.877147 44 H s : 0.876898 s : 0.876898 45 H s : 0.873725 s : 0.873725 46 H s : 0.878790 s : 0.878790 47 H s : 0.874292 s : 0.874292 48 H s : 0.874801 s : 0.874801 49 H s : 0.867220 s : 0.867220 50 O s : 3.542287 s : 3.542287 pz : 1.634697 p : 4.691394 px : 1.596701 py : 1.459996 dz2 : 0.003396 d : 0.027664 dxz : 0.001477 dyz : 0.009164 dx2y2 : 0.008494 dxy : 0.005132 51 C s : 2.829168 s : 2.829168 pz : 1.060440 p : 2.978353 px : 0.925092 py : 0.992820 dz2 : 0.028067 d : 0.111645 dxz : 0.021811 dyz : 0.009208 dx2y2 : 0.024505 dxy : 0.028055 52 C s : 2.816704 s : 2.816704 pz : 0.889374 p : 2.994403 px : 1.034618 py : 1.070411 dz2 : 0.027523 d : 0.118010 dxz : 0.028257 dyz : 0.024376 dx2y2 : 0.008197 dxy : 0.029658 53 H s : 0.831949 s : 0.831949 54 H s : 0.848213 s : 0.848213 55 H s : 0.851075 s : 0.851075 56 H s : 0.863962 s : 0.863962 57 C s : 2.724233 s : 2.724233 pz : 0.865651 p : 2.690066 px : 0.948469 py : 0.875946 dz2 : 0.039488 d : 0.306479 dxz : 0.086641 dyz : 0.034182 dx2y2 : 0.075721 dxy : 0.070446 58 N s : 3.123255 s : 3.123255 pz : 1.345616 p : 3.956006 px : 1.287335 py : 1.323054 dz2 : 0.009387 d : 0.052586 dxz : 0.009591 dyz : 0.013445 dx2y2 : 0.006746 dxy : 0.013418 59 C s : 2.845046 s : 2.845046 pz : 0.995557 p : 3.047807 px : 1.015322 py : 1.036927 dz2 : 0.020369 d : 0.150455 dxz : 0.039813 dyz : 0.034538 dx2y2 : 0.016577 dxy : 0.039158 60 C s : 2.963277 s : 2.963277 pz : 1.109494 p : 3.306003 px : 1.093199 py : 1.103309 dz2 : 0.002344 d : 0.069393 dxz : 0.020665 dyz : 0.021514 dx2y2 : 0.006002 dxy : 0.018868 61 C s : 2.963027 s : 2.963027 pz : 1.105198 p : 3.297453 px : 1.101179 py : 1.091076 dz2 : 0.003373 d : 0.069848 dxz : 0.020897 dyz : 0.020334 dx2y2 : 0.005692 dxy : 0.019552 62 C s : 2.961353 s : 2.961353 pz : 1.093183 p : 3.303530 px : 1.117238 py : 1.093109 dz2 : 0.004166 d : 0.069433 dxz : 0.019935 dyz : 0.020594 dx2y2 : 0.004179 dxy : 0.020559 63 O s : 3.542361 s : 3.542361 pz : 1.624896 p : 4.677185 px : 1.459430 py : 1.592859 dz2 : 0.004020 d : 0.028059 dxz : 0.005394 dyz : 0.000831 dx2y2 : 0.009210 dxy : 0.008605 64 H s : 0.877754 s : 0.877754 65 H s : 0.872628 s : 0.872628 66 H s : 0.875243 s : 0.875243 67 H s : 0.874945 s : 0.874945 68 H s : 0.871454 s : 0.871454 69 H s : 0.875933 s : 0.875933 70 H s : 0.874679 s : 0.874679 71 H s : 0.874194 s : 0.874194 72 H s : 0.866280 s : 0.866280 73 H s : 0.718844 s : 0.718844 74 H s : 0.711751 s : 0.711751 75 H s : 0.713028 s : 0.713028 SPIN 0 Mns : 0.013814 s : 0.013814 pz : 0.008887 p : 0.037794 px : 0.017093 py : 0.011814 dz2 : 0.161896 d : 2.828485 dxz : 0.856372 dyz : 0.818314 dx2y2 : 0.262158 dxy : 0.729746 f0 : -0.000131 f : -0.000423 f+1 : 0.000292 f-1 : 0.000070 f+2 : -0.000025 f-2 : 0.000094 f+3 : 0.000104 f-3 : -0.000826 g0 : -0.000025 g : -0.000051 g+1 : -0.000002 g-1 : -0.000000 g+2 : -0.000015 g-2 : 0.000004 g+3 : 0.000001 g-3 : -0.000002 g+4 : -0.000011 g-4 : -0.000001 1 O s : 0.003417 s : 0.003417 pz : -0.030454 p : 0.053800 px : 0.024430 py : 0.059824 dz2 : 0.000951 d : 0.009142 dxz : 0.004915 dyz : 0.002906 dx2y2 : 0.000270 dxy : 0.000100 f0 : 0.000085 f : 0.000578 f+1 : 0.000266 f-1 : 0.000177 f+2 : 0.000010 f-2 : 0.000034 f+3 : 0.000004 f-3 : 0.000001 2 H s : 0.006398 s : 0.006398 pz : -0.001026 p : 0.000764 px : 0.000192 py : 0.001598 3 N s : 0.000409 s : 0.000409 pz : 0.010185 p : 0.013804 px : -0.020873 py : 0.024492 dz2 : 0.001141 d : 0.014533 dxz : 0.005584 dyz : 0.000430 dx2y2 : 0.002491 dxy : 0.004888 f0 : 0.000131 f : 0.000762 f+1 : 0.000084 f-1 : -0.000002 f+2 : 0.000128 f-2 : 0.000096 f+3 : 0.000179 f-3 : 0.000145 4 N s : 0.000354 s : 0.000354 pz : -0.005407 p : 0.000592 px : 0.020920 py : -0.014922 dz2 : 0.000936 d : 0.014499 dxz : 0.005411 dyz : 0.000732 dx2y2 : 0.004458 dxy : 0.002962 f0 : 0.000119 f : 0.000784 f+1 : 0.000134 f-1 : 0.000068 f+2 : 0.000113 f-2 : 0.000027 f+3 : 0.000232 f-3 : 0.000092 5 N s : -0.004322 s : -0.004322 pz : 0.016652 p : -0.022822 px : 0.033580 py : -0.073054 dz2 : 0.001469 d : 0.017350 dxz : 0.000366 dyz : 0.006310 dx2y2 : 0.002393 dxy : 0.006811 f0 : 0.000144 f : 0.001082 f+1 : 0.000014 f-1 : 0.000082 f+2 : 0.000276 f-2 : 0.000054 f+3 : 0.000365 f-3 : 0.000147 6 N s : -0.004463 s : -0.004463 pz : -0.046261 p : -0.049844 px : -0.001810 py : -0.001772 dz2 : 0.002116 d : 0.008417 dxz : 0.002361 dyz : 0.003407 dx2y2 : 0.000209 dxy : 0.000324 f0 : 0.000058 f : 0.000491 f+1 : 0.000202 f-1 : 0.000187 f+2 : 0.000022 f-2 : 0.000021 f+3 : 0.000001 f-3 : 0.000000 7 C s : 0.000681 s : 0.000681 pz : 0.000459 p : 0.004446 px : 0.000453 py : 0.003534 dz2 : -0.000170 d : 0.000994 dxz : -0.000410 dyz : 0.000260 dx2y2 : 0.001274 dxy : 0.000040 8 O s : 0.000144 s : 0.000144 pz : -0.003821 p : 0.004509 px : -0.002936 py : 0.011266 dz2 : 0.000008 d : 0.000024 dxz : -0.000001 dyz : -0.000002 dx2y2 : 0.000015 dxy : 0.000004 9 N s : 0.000321 s : 0.000321 pz : 0.000916 p : 0.003610 px : -0.000360 py : 0.003054 dz2 : 0.000009 d : 0.000034 dxz : -0.000003 dyz : 0.000030 dx2y2 : -0.000000 dxy : -0.000001 10 C s : -0.000026 s : -0.000026 pz : -0.000026 p : -0.000075 px : -0.000038 py : -0.000011 dz2 : 0.000023 d : 0.000110 dxz : 0.000027 dyz : -0.000001 dx2y2 : 0.000039 dxy : 0.000021 11 C s : 0.000250 s : 0.000250 pz : -0.000053 p : 0.000068 px : -0.000060 py : 0.000181 dz2 : 0.000001 d : 0.000017 dxz : 0.000004 dyz : 0.000010 dx2y2 : 0.000003 dxy : -0.000001 12 C s : 0.000025 s : 0.000025 pz : -0.000012 p : -0.000005 px : -0.000005 py : 0.000013 dz2 : 0.000000 d : 0.000003 dxz : 0.000003 dyz : 0.000002 dx2y2 : -0.000000 dxy : -0.000001 13 C s : -0.000045 s : -0.000045 pz : -0.000139 p : 0.000087 px : 0.000194 py : 0.000032 dz2 : -0.000001 d : -0.000007 dxz : -0.000002 dyz : -0.000001 dx2y2 : -0.000002 dxy : -0.000002 14 H s : -0.000066 s : -0.000066 15 H s : -0.000050 s : -0.000050 16 H s : -0.000003 s : -0.000003 17 H s : -0.000008 s : -0.000008 18 H s : 0.000163 s : 0.000163 19 H s : 0.000129 s : 0.000129 20 H s : 0.000034 s : 0.000034 21 H s : 0.000006 s : 0.000006 22 H s : 0.000028 s : 0.000028 23 C s : 0.000467 s : 0.000467 pz : -0.000282 p : 0.000731 px : 0.001009 py : 0.000004 dz2 : 0.000434 d : 0.000343 dxz : 0.000416 dyz : -0.000177 dx2y2 : -0.000236 dxy : -0.000094 24 C s : 0.000478 s : 0.000478 pz : 0.001165 p : 0.005627 px : 0.003699 py : 0.000763 dz2 : -0.000232 d : -0.000918 dxz : -0.000527 dyz : -0.000010 dx2y2 : -0.000116 dxy : -0.000033 25 H s : -0.000860 s : -0.000860 26 H s : -0.000917 s : -0.000917 27 H s : -0.000269 s : -0.000269 28 H s : -0.002611 s : -0.002611 29 C s : 0.000308 s : 0.000308 pz : 0.000958 p : 0.006445 px : 0.000867 py : 0.004620 dz2 : -0.000181 d : -0.000742 dxz : -0.000096 dyz : -0.000271 dx2y2 : -0.000173 dxy : -0.000021 30 C s : 0.000439 s : 0.000439 pz : -0.000411 p : 0.000318 px : -0.000064 py : 0.000793 dz2 : 0.000665 d : 0.000515 dxz : 0.000220 dyz : -0.000560 dx2y2 : 0.000233 dxy : -0.000042 31 H s : -0.002026 s : -0.002026 32 H s : -0.000196 s : -0.000196 33 H s : 0.002491 s : 0.002491 34 H s : -0.003918 s : -0.003918 35 C s : 0.000293 s : 0.000293 pz : 0.001048 p : 0.001440 px : -0.000369 py : 0.000761 dz2 : 0.000481 d : 0.001040 dxz : -0.000101 dyz : 0.000371 dx2y2 : 0.000117 dxy : 0.000171 36 N s : 0.000368 s : 0.000368 pz : 0.003896 p : 0.011389 px : 0.006887 py : 0.000606 dz2 : 0.000015 d : -0.000005 dxz : -0.000004 dyz : -0.000001 dx2y2 : -0.000004 dxy : -0.000011 37 C s : -0.000071 s : -0.000071 pz : -0.000133 p : -0.000370 px : -0.000119 py : -0.000118 dz2 : 0.000032 d : 0.000298 dxz : 0.000016 dyz : 0.000069 dx2y2 : 0.000136 dxy : 0.000046 38 C s : 0.000136 s : 0.000136 pz : 0.000022 p : 0.000323 px : 0.000277 py : 0.000024 dz2 : -0.000002 d : -0.000001 dxz : -0.000001 dyz : -0.000001 dx2y2 : -0.000000 dxy : 0.000003 39 C s : 0.000027 s : 0.000027 pz : 0.000007 p : 0.000069 px : 0.000027 py : 0.000036 dz2 : -0.000002 d : -0.000000 dxz : 0.000001 dyz : 0.000001 dx2y2 : 0.000001 dxy : -0.000001 40 C s : 0.000226 s : 0.000226 pz : 0.000157 p : 0.000200 px : 0.000007 py : 0.000036 dz2 : -0.000000 d : 0.000004 dxz : -0.000001 dyz : 0.000004 dx2y2 : -0.000003 dxy : 0.000005 41 H s : -0.000025 s : -0.000025 42 H s : 0.000070 s : 0.000070 43 H s : -0.000070 s : -0.000070 44 H s : 0.000067 s : 0.000067 45 H s : 0.000114 s : 0.000114 46 H s : -0.000004 s : -0.000004 47 H s : 0.000023 s : 0.000023 48 H s : 0.000019 s : 0.000019 49 H s : 0.000016 s : 0.000016 50 O s : -0.000077 s : -0.000077 pz : 0.004503 p : -0.010021 px : -0.013935 py : -0.000589 dz2 : -0.000001 d : 0.000031 dxz : -0.000000 dyz : 0.000008 dx2y2 : 0.000007 dxy : 0.000017 51 C s : 0.000724 s : 0.000724 pz : 0.000291 p : 0.002328 px : 0.001352 py : 0.000684 dz2 : -0.000265 d : -0.000903 dxz : -0.000386 dyz : -0.000174 dx2y2 : -0.000009 dxy : -0.000069 52 C s : -0.000001 s : -0.000001 pz : 0.000379 p : -0.000816 px : -0.000344 py : -0.000850 dz2 : -0.000106 d : 0.000468 dxz : 0.000073 dyz : 0.000666 dx2y2 : 0.000029 dxy : -0.000194 53 H s : -0.000185 s : -0.000185 54 H s : -0.002901 s : -0.002901 55 H s : -0.002727 s : -0.002727 56 H s : 0.004828 s : 0.004828 57 C s : 0.000694 s : 0.000694 pz : 0.002977 p : 0.003719 px : 0.000491 py : 0.000251 dz2 : 0.000562 d : 0.001599 dxz : 0.000428 dyz : 0.000307 dx2y2 : 0.000023 dxy : 0.000278 58 N s : 0.000315 s : 0.000315 pz : 0.006172 p : 0.012716 px : 0.001690 py : 0.004854 dz2 : 0.000021 d : -0.000015 dxz : -0.000013 dyz : -0.000002 dx2y2 : -0.000002 dxy : -0.000018 59 C s : -0.000086 s : -0.000086 pz : -0.000172 p : -0.000546 px : -0.000216 py : -0.000159 dz2 : 0.000101 d : 0.000347 dxz : 0.000072 dyz : 0.000023 dx2y2 : 0.000010 dxy : 0.000140 60 C s : 0.000227 s : 0.000227 pz : 0.000056 p : 0.000440 px : 0.000247 py : 0.000137 dz2 : -0.000003 d : -0.000005 dxz : 0.000003 dyz : -0.000001 dx2y2 : -0.000001 dxy : -0.000002 61 C s : 0.000037 s : 0.000037 pz : 0.000029 p : 0.000140 px : 0.000054 py : 0.000058 dz2 : -0.000002 d : -0.000004 dxz : 0.000000 dyz : -0.000002 dx2y2 : -0.000002 dxy : 0.000002 62 C s : 0.000219 s : 0.000219 pz : 0.000263 p : 0.000414 px : 0.000021 py : 0.000130 dz2 : -0.000000 d : 0.000007 dxz : 0.000003 dyz : -0.000000 dx2y2 : 0.000001 dxy : 0.000004 63 O s : 0.000136 s : 0.000136 pz : 0.008785 p : 0.006581 px : -0.002680 py : 0.000476 dz2 : 0.000004 d : 0.000017 dxz : 0.000011 dyz : 0.000004 dx2y2 : 0.000004 dxy : -0.000006 64 H s : 0.000003 s : 0.000003 65 H s : 0.000081 s : 0.000081 66 H s : -0.000000 s : -0.000000 67 H s : 0.000046 s : 0.000046 68 H s : 0.000144 s : 0.000144 69 H s : -0.000013 s : -0.000013 70 H s : -0.000023 s : -0.000023 71 H s : -0.000013 s : -0.000013 72 H s : 0.000003 s : 0.000003 73 H s : -0.000025 s : -0.000025 74 H s : -0.000051 s : -0.000051 75 H s : 0.000120 s : 0.000120 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 Mn 24.9491 25.0000 0.0509 7.7148 5.4384 2.2764 1 O 8.6023 8.0000 -0.6023 1.8203 1.8104 0.0098 2 H 0.6645 1.0000 0.3355 0.9444 0.9443 0.0001 3 N 7.5189 7.0000 -0.5189 2.9128 2.9047 0.0081 4 N 7.5632 7.0000 -0.5632 2.9045 2.8969 0.0076 5 N 7.5514 7.0000 -0.5514 2.8257 2.8090 0.0168 6 N 7.8326 7.0000 -0.8326 3.6475 3.6432 0.0043 7 C 5.6563 6.0000 0.3437 4.3074 4.3074 0.0001 8 O 8.3408 8.0000 -0.3408 2.2285 2.2283 0.0002 9 N 7.3759 7.0000 -0.3759 3.0756 3.0756 0.0000 10 C 6.1408 6.0000 -0.1408 4.3576 4.3576 0.0000 11 C 6.2582 6.0000 -0.2582 3.8430 3.8430 0.0000 12 C 6.2794 6.0000 -0.2794 3.9041 3.9041 0.0000 13 C 6.2663 6.0000 -0.2663 3.8400 3.8400 0.0000 14 H 0.8806 1.0000 0.1194 0.9876 0.9876 0.0000 15 H 0.8858 1.0000 0.1142 0.9580 0.9580 0.0000 16 H 0.8750 1.0000 0.1250 0.9652 0.9652 0.0000 17 H 0.8896 1.0000 0.1104 0.9627 0.9627 0.0000 18 H 0.8851 1.0000 0.1149 0.9589 0.9589 0.0000 19 H 0.8779 1.0000 0.1221 0.9895 0.9895 0.0000 20 H 0.8784 1.0000 0.1216 0.9576 0.9576 0.0000 21 H 0.8753 1.0000 0.1247 0.9574 0.9574 0.0000 22 H 0.8726 1.0000 0.1274 0.9583 0.9583 0.0000 23 C 5.8724 6.0000 0.1276 3.9844 3.9843 0.0000 24 C 5.8760 6.0000 0.1240 4.0264 4.0264 0.0000 25 H 0.9036 1.0000 0.0964 0.9991 0.9991 0.0000 26 H 0.8715 1.0000 0.1285 0.9410 0.9410 0.0000 27 H 0.8821 1.0000 0.1179 0.9623 0.9623 0.0000 28 H 0.8752 1.0000 0.1248 0.9526 0.9526 0.0000 29 C 5.8706 6.0000 0.1294 4.0174 4.0174 0.0001 30 C 5.8104 6.0000 0.1896 4.0338 4.0338 0.0000 31 H 0.8683 1.0000 0.1317 0.9556 0.9556 0.0000 32 H 0.8771 1.0000 0.1229 0.9639 0.9639 0.0000 33 H 0.8681 1.0000 0.1319 0.9445 0.9445 0.0000 34 H 0.8941 1.0000 0.1059 0.9917 0.9916 0.0000 35 C 5.6372 6.0000 0.3628 4.3375 4.3374 0.0000 36 N 7.3729 7.0000 -0.3729 3.0989 3.0988 0.0001 37 C 6.1331 6.0000 -0.1331 4.3356 4.3356 0.0000 38 C 6.2592 6.0000 -0.2592 3.8479 3.8479 0.0000 39 C 6.3116 6.0000 -0.3116 3.8938 3.8938 0.0000 40 C 6.2636 6.0000 -0.2636 3.8443 3.8443 0.0000 41 H 0.8850 1.0000 0.1150 0.9640 0.9640 0.0000 42 H 0.8816 1.0000 0.1184 0.9584 0.9584 0.0000 43 H 0.8769 1.0000 0.1231 0.9853 0.9853 0.0000 44 H 0.8773 1.0000 0.1227 0.9858 0.9858 0.0000 45 H 0.8810 1.0000 0.1190 0.9581 0.9581 0.0000 46 H 0.8831 1.0000 0.1169 0.9639 0.9639 0.0000 47 H 0.8538 1.0000 0.1462 0.9684 0.9684 0.0000 48 H 0.8728 1.0000 0.1272 0.9574 0.9574 0.0000 49 H 0.8682 1.0000 0.1318 0.9576 0.9576 0.0000 50 O 8.3279 8.0000 -0.3279 2.2530 2.2522 0.0008 51 C 5.8730 6.0000 0.1270 4.0138 4.0138 0.0000 52 C 5.9095 6.0000 0.0905 4.0606 4.0606 0.0000 53 H 0.8684 1.0000 0.1316 0.9601 0.9601 0.0000 54 H 0.8673 1.0000 0.1327 0.9486 0.9486 0.0000 55 H 0.8726 1.0000 0.1274 0.9525 0.9525 0.0000 56 H 0.8891 1.0000 0.1109 0.9519 0.9519 0.0000 57 C 5.6697 6.0000 0.3303 4.3449 4.3448 0.0001 58 N 7.4265 7.0000 -0.4265 3.0601 3.0599 0.0001 59 C 6.1265 6.0000 -0.1265 4.2789 4.2789 0.0000 60 C 6.2627 6.0000 -0.2627 3.8404 3.8404 0.0000 61 C 6.2951 6.0000 -0.2951 3.8939 3.8939 0.0000 62 C 6.2706 6.0000 -0.2706 3.8493 3.8493 0.0000 63 O 8.3158 8.0000 -0.3158 2.2454 2.2452 0.0002 64 H 0.8827 1.0000 0.1173 0.9616 0.9616 0.0000 65 H 0.8807 1.0000 0.1193 0.9596 0.9596 0.0000 66 H 0.8726 1.0000 0.1274 0.9864 0.9864 0.0000 67 H 0.8720 1.0000 0.1280 0.9850 0.9850 0.0000 68 H 0.8775 1.0000 0.1225 0.9592 0.9592 0.0000 69 H 0.8769 1.0000 0.1231 0.9609 0.9609 0.0000 70 H 0.8675 1.0000 0.1325 0.9577 0.9577 0.0000 71 H 0.8665 1.0000 0.1335 0.9560 0.9560 0.0000 72 H 0.8688 1.0000 0.1312 0.9598 0.9598 0.0000 73 H 0.6323 1.0000 0.3677 0.8251 0.8251 0.0000 74 H 0.6357 1.0000 0.3643 0.8455 0.8455 0.0000 75 H 0.6459 1.0000 0.3541 0.8524 0.8524 0.0000 Mayer bond orders larger than 0.1 B( 0-Mn, 1-O ) : 0.9721 B( 0-Mn, 3-N ) : 0.8909 B( 0-Mn, 4-N ) : 0.8195 B( 0-Mn, 5-N ) : 0.8252 B( 0-Mn, 6-N ) : 0.4571 B( 0-Mn, 9-N ) : 0.1509 B( 0-Mn, 36-N ) : 0.1501 B( 0-Mn, 58-N ) : 0.1441 B( 1-O , 2-H ) : 0.8275 B( 3-N , 52-C ) : 1.0124 B( 3-N , 57-C ) : 1.0176 B( 4-N , 7-C ) : 1.0095 B( 4-N , 23-C ) : 1.0125 B( 5-N , 30-C ) : 1.0339 B( 5-N , 35-C ) : 0.9691 B( 6-N , 24-C ) : 1.0258 B( 6-N , 29-C ) : 0.9309 B( 6-N , 51-C ) : 1.0059 B( 7-C , 8-O ) : 1.9167 B( 7-C , 9-N ) : 1.2744 B( 9-N , 10-C ) : 0.9316 B( 9-N , 75-H ) : 0.7431 B( 10-C , 11-C ) : 1.0839 B( 10-C , 12-C ) : 1.1007 B( 10-C , 13-C ) : 1.0786 B( 11-C , 17-H ) : 0.9393 B( 11-C , 18-H ) : 0.9435 B( 11-C , 19-H ) : 0.9311 B( 12-C , 20-H ) : 0.9373 B( 12-C , 21-H ) : 0.9353 B( 12-C , 22-H ) : 0.9445 B( 13-C , 14-H ) : 0.9332 B( 13-C , 15-H ) : 0.9415 B( 13-C , 16-H ) : 0.9331 B( 23-C , 24-C ) : 1.1694 B( 23-C , 25-H ) : 0.8463 B( 23-C , 26-H ) : 0.8480 B( 24-C , 27-H ) : 0.8598 B( 24-C , 28-H ) : 0.8814 B( 29-C , 30-C ) : 1.2121 B( 29-C , 31-H ) : 0.8732 B( 29-C , 32-H ) : 0.8496 B( 30-C , 33-H ) : 0.8265 B( 30-C , 34-H ) : 0.8347 B( 35-C , 36-N ) : 1.2849 B( 35-C , 50-O ) : 1.9248 B( 36-N , 37-C ) : 0.9181 B( 36-N , 74-H ) : 0.7454 B( 37-C , 38-C ) : 1.0815 B( 37-C , 39-C ) : 1.0981 B( 37-C , 40-C ) : 1.0814 B( 38-C , 41-H ) : 0.9392 B( 38-C , 42-H ) : 0.9447 B( 38-C , 43-H ) : 0.9334 B( 39-C , 47-H ) : 0.9247 B( 39-C , 48-H ) : 0.9328 B( 39-C , 49-H ) : 0.9433 B( 40-C , 44-H ) : 0.9313 B( 40-C , 45-H ) : 0.9434 B( 40-C , 46-H ) : 0.9393 B( 51-C , 52-C ) : 1.2027 B( 51-C , 53-H ) : 0.8312 B( 51-C , 54-H ) : 0.8850 B( 52-C , 55-H ) : 0.8642 B( 52-C , 56-H ) : 0.8759 B( 57-C , 58-N ) : 1.2002 B( 57-C , 63-O ) : 1.9802 B( 58-N , 59-C ) : 0.9052 B( 58-N , 73-H ) : 0.7445 B( 59-C , 60-C ) : 1.0727 B( 59-C , 61-C ) : 1.0878 B( 59-C , 62-C ) : 1.0730 B( 60-C , 64-H ) : 0.9423 B( 60-C , 65-H ) : 0.9441 B( 60-C , 66-H ) : 0.9314 B( 61-C , 70-H ) : 0.9307 B( 61-C , 71-H ) : 0.9402 B( 61-C , 72-H ) : 0.9434 B( 62-C , 67-H ) : 0.9341 B( 62-C , 68-H ) : 0.9462 B( 62-C , 69-H ) : 0.9416 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 0 min 57 sec Total time .... 57.785 sec Sum of individual times .... 54.918 sec ( 95.0%) Fock matrix formation .... 48.678 sec ( 84.2%) Split-RI-J .... 4.277 sec ( 8.8% of F) Chain of spheres X .... 38.572 sec ( 79.2% of F) COS-X 1 center corr. .... 0.000 sec ( 0.0% of F) XC integration .... 2.668 sec ( 5.5% of F) Basis function eval. .... 0.308 sec ( 11.6% of XC) Density eval. .... 0.577 sec ( 21.6% of XC) XC-Functional eval. .... 0.030 sec ( 1.1% of XC) XC-Potential eval. .... 0.820 sec ( 30.8% of XC) Diagonalization .... 0.328 sec ( 0.6%) Density matrix formation .... 0.093 sec ( 0.2%) Population analysis .... 0.351 sec ( 0.6%) Initial guess .... 0.472 sec ( 0.8%) Orbital Transformation .... 0.000 sec ( 0.0%) Orbital Orthonormalization .... 0.369 sec ( 0.6%) DIIS solution .... 0.000 sec ( 0.0%) SOSCF solution .... 0.260 sec ( 0.4%) Grid generation .... 4.735 sec ( 8.2%) ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2657.390400790613 ------------------------- -------------------- *************************************** * ORCA property calculations * *************************************** --------------------- Active property flags --------------------- (+) Dipole Moment ------------------------------------------------------------------------------ ORCA ELECTRIC PROPERTIES CALCULATION ------------------------------------------------------------------------------ Dipole Moment Calculation ... on Quadrupole Moment Calculation ... off Polarizability Calculation ... off GBWName ... 009_Freq_OH+.gbw Electron density file ... 009_Freq_OH+.scfp.tmp The origin for moment calculation is the CENTER OF MASS = (-0.376097, -0.805197 1.763749) ------------- DIPOLE MOMENT ------------- X Y Z Electronic contribution: 7.40863 8.07304 -28.25516 Nuclear contribution : -6.29624 -7.89127 27.00180 ----------------------------------------- Total Dipole Moment : 1.11239 0.18177 -1.25336 ----------------------------------------- Magnitude (a.u.) : 1.68563 Magnitude (Debye) : 4.28454 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.004737 0.003438 0.003201 Rotational constants in MHz : 142.015661 103.061163 95.970880 Dipole components along the rotational axes: x,y,z [a.u.] : 1.101580 -1.167509 -0.514594 x,y,z [Debye]: 2.799993 -2.967572 -1.307995 ************************************************************ * 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 ... 76 Basis set dimensions ... 687 Integral neglect threshold ... 2.5e-11 Integral primitive cutoff ... 2.5e-12 Setting up DFT Hessian calculations ... Electron density on the grid ... found on disk Electron density on the final grid ... found on disk Building xc-kernel on the grid ... done ( 0.2 sec) Building xc-kernel on the final grid ... done ( 0.4 sec) done ( 1.5 sec) Nuclear repulsion Hessian ... done ( 0.0 sec) C-PCM contribution to the Fock matrix ... done ( 595.2 sec) ---------------------------------------------- Forming right-hand sides of CP-SCF equations ... ---------------------------------------------- One electron integral derivatives ... done ( 2.5 sec) Transforming the overlap derivative matrices ... IBatch 1 (of 4): done ( 0.3 sec) IBatch 2 (of 4): done ( 25.8 sec) IBatch 3 (of 4): done ( 25.5 sec) IBatch 4 (of 4): done ( 25.1 sec) Adding tr(S(x)F(y) C-PCM term to the hessian ... done ( 14.5 sec) Making the Q(x) pseudodensities ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 3.1 sec) Adding the E*S(x)*S(y) terms to the Hessian ... done ( 1.7 sec) Calculating energy weighted overlap derivatives ... done ( 0.5 sec) Two electron integral derivatives (RI) ... done ( 186.5 sec) Exchange-correlation integral derivatives ... done ( 249.5 sec) tr(F(y)Q(x)) contribution to the Hessian ... done ( 5.1 sec) Response fock operator R(S(x)) (RIJCOSX) ... IBatch 1 (of 4): IBatch 2 (of 4): IBatch 3 (of 4): IBatch 4 (of 4): done ( 494.4 sec) XC Response fock operator R(S(x)) ... IBatch 1 (of 2): IBatch 2 (of 2): done ( 45.0 sec) tr(F(y)S(x)) contribution to the Hessian ... done ( 0.2 sec) Transforming and finalizing RHSs ... done ( 28.2 sec) ---------------------------------------------- Solving the CP-SCF equations (RIJCOSX) ... ---------------------------------------------- IBatch 1 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.097987323972 CP-SCF ITERATION 2: 0.007251754374 CP-SCF ITERATION 3: 0.006079930813 CP-SCF ITERATION 4: 0.001852909427 CP-SCF ITERATION 5: 0.000379339860 CP-SCF ITERATION 6: 0.000096642797 CP-SCF ITERATION 7: 0.000025878533 CP-SCF ITERATION 8: 0.000005326629 CP-SCF ITERATION 9: 0.000001553498 CP-SCF ITERATION 10: 0.000000217481 CP-SCF ITERATION 11: 0.000000043648 CP-SCF ITERATION 12: 0.000000009853 IBatch 2 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.081929031908 CP-SCF ITERATION 2: 0.002997544004 CP-SCF ITERATION 3: 0.001427525856 CP-SCF ITERATION 4: 0.000814651535 CP-SCF ITERATION 5: 0.000194186795 CP-SCF ITERATION 6: 0.000035733566 CP-SCF ITERATION 7: 0.000014711850 CP-SCF ITERATION 8: 0.000001907823 CP-SCF ITERATION 9: 0.000000665312 CP-SCF ITERATION 10: 0.000000121993 CP-SCF ITERATION 11: 0.000000030017 CP-SCF ITERATION 12: 0.000000009719 IBatch 3 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.050108615551 CP-SCF ITERATION 2: 0.003306550657 CP-SCF ITERATION 3: 0.002092391249 CP-SCF ITERATION 4: 0.000660871596 CP-SCF ITERATION 5: 0.000220567730 CP-SCF ITERATION 6: 0.000049389683 CP-SCF ITERATION 7: 0.000013047597 CP-SCF ITERATION 8: 0.000002760249 CP-SCF ITERATION 9: 0.000000530858 CP-SCF ITERATION 10: 0.000000123780 CP-SCF ITERATION 11: 0.000000029911 CP-SCF ITERATION 12: 0.000000009975 IBatch 4 (of 4) CP-SCF ITERATION 0: CP-SCF ITERATION 1: 0.032375761971 CP-SCF ITERATION 2: 0.002821712360 CP-SCF ITERATION 3: 0.000292541438 CP-SCF ITERATION 4: 0.000084337747 CP-SCF ITERATION 5: 0.000015152262 CP-SCF ITERATION 6: 0.000005384641 CP-SCF ITERATION 7: 0.000001417238 CP-SCF ITERATION 8: 0.000000444062 CP-SCF ITERATION 9: 0.000000107651 CP-SCF ITERATION 10: 0.000000032236 CP-SCF ITERATION 11: 0.000000009950 ... done ( 5824.4 sec) Forming perturbed density Hessian contributions ... done ( 6.6 sec) Calculating [Q*(d^2 A/dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_N)/(dXdY)*Q ] C-PCM term ... done ( 0.0 sec) Calculating [d^2(V_el)/(dXdY)*Q] C-PCM term ... done ( 8.5 sec) Calculating C-PCM term that depends on dQ/dX ... done ( 0.9 sec) 2nd integral derivative contribs (RI) ... done ( 689.7 sec) Exchange-correlation Hessian ... done ( 98.3 sec) Dipol derivatives ... done ( 25.9 sec) Total SCF Hessian time: 0 days 2 hours 22 min 24 sec Writing the Hessian file to the disk ... done Maximum memory used throughout the entire calculation: 2895.5 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: -4.24 cm**-1 ***imaginary mode*** 7: 15.17 cm**-1 8: 20.71 cm**-1 9: 26.15 cm**-1 10: 29.33 cm**-1 11: 34.44 cm**-1 12: 55.62 cm**-1 13: 56.72 cm**-1 14: 76.22 cm**-1 15: 79.47 cm**-1 16: 83.09 cm**-1 17: 100.84 cm**-1 18: 115.46 cm**-1 19: 117.91 cm**-1 20: 125.35 cm**-1 21: 142.49 cm**-1 22: 147.21 cm**-1 23: 161.83 cm**-1 24: 172.14 cm**-1 25: 183.49 cm**-1 26: 194.21 cm**-1 27: 207.15 cm**-1 28: 222.81 cm**-1 29: 225.05 cm**-1 30: 225.79 cm**-1 31: 227.07 cm**-1 32: 248.06 cm**-1 33: 256.96 cm**-1 34: 273.19 cm**-1 35: 275.72 cm**-1 36: 277.49 cm**-1 37: 279.27 cm**-1 38: 288.60 cm**-1 39: 289.32 cm**-1 40: 290.51 cm**-1 41: 291.04 cm**-1 42: 316.75 cm**-1 43: 323.76 cm**-1 44: 325.93 cm**-1 45: 329.30 cm**-1 46: 334.35 cm**-1 47: 340.01 cm**-1 48: 348.89 cm**-1 49: 349.73 cm**-1 50: 352.29 cm**-1 51: 355.82 cm**-1 52: 367.45 cm**-1 53: 379.23 cm**-1 54: 406.07 cm**-1 55: 408.41 cm**-1 56: 421.20 cm**-1 57: 425.83 cm**-1 58: 427.61 cm**-1 59: 434.55 cm**-1 60: 441.09 cm**-1 61: 455.17 cm**-1 62: 466.53 cm**-1 63: 468.71 cm**-1 64: 472.96 cm**-1 65: 482.00 cm**-1 66: 508.54 cm**-1 67: 519.69 cm**-1 68: 530.65 cm**-1 69: 561.98 cm**-1 70: 579.27 cm**-1 71: 600.69 cm**-1 72: 612.46 cm**-1 73: 631.47 cm**-1 74: 637.57 cm**-1 75: 735.72 cm**-1 76: 743.46 cm**-1 77: 758.66 cm**-1 78: 768.83 cm**-1 79: 771.05 cm**-1 80: 775.01 cm**-1 81: 778.48 cm**-1 82: 790.83 cm**-1 83: 795.94 cm**-1 84: 805.53 cm**-1 85: 830.04 cm**-1 86: 867.25 cm**-1 87: 873.83 cm**-1 88: 919.89 cm**-1 89: 921.38 cm**-1 90: 928.85 cm**-1 91: 930.64 cm**-1 92: 931.32 cm**-1 93: 934.50 cm**-1 94: 936.26 cm**-1 95: 937.72 cm**-1 96: 945.29 cm**-1 97: 948.24 cm**-1 98: 949.41 cm**-1 99: 951.55 cm**-1 100: 952.18 cm**-1 101: 953.18 cm**-1 102: 968.09 cm**-1 103: 975.63 cm**-1 104: 1019.81 cm**-1 105: 1030.68 cm**-1 106: 1037.07 cm**-1 107: 1037.50 cm**-1 108: 1038.52 cm**-1 109: 1040.10 cm**-1 110: 1046.95 cm**-1 111: 1050.15 cm**-1 112: 1056.11 cm**-1 113: 1067.14 cm**-1 114: 1078.88 cm**-1 115: 1090.63 cm**-1 116: 1103.11 cm**-1 117: 1125.10 cm**-1 118: 1138.97 cm**-1 119: 1149.06 cm**-1 120: 1158.15 cm**-1 121: 1178.93 cm**-1 122: 1218.76 cm**-1 123: 1228.51 cm**-1 124: 1242.86 cm**-1 125: 1243.82 cm**-1 126: 1246.47 cm**-1 127: 1247.40 cm**-1 128: 1248.28 cm**-1 129: 1250.12 cm**-1 130: 1250.53 cm**-1 131: 1257.32 cm**-1 132: 1265.70 cm**-1 133: 1271.24 cm**-1 134: 1278.06 cm**-1 135: 1287.83 cm**-1 136: 1291.37 cm**-1 137: 1302.57 cm**-1 138: 1310.17 cm**-1 139: 1319.79 cm**-1 140: 1334.64 cm**-1 141: 1344.62 cm**-1 142: 1356.78 cm**-1 143: 1358.07 cm**-1 144: 1360.33 cm**-1 145: 1361.12 cm**-1 146: 1363.34 cm**-1 147: 1366.30 cm**-1 148: 1367.58 cm**-1 149: 1381.75 cm**-1 150: 1386.64 cm**-1 151: 1388.26 cm**-1 152: 1389.15 cm**-1 153: 1396.11 cm**-1 154: 1415.43 cm**-1 155: 1425.61 cm**-1 156: 1426.86 cm**-1 157: 1427.67 cm**-1 158: 1438.20 cm**-1 159: 1442.11 cm**-1 160: 1442.90 cm**-1 161: 1442.98 cm**-1 162: 1443.52 cm**-1 163: 1444.24 cm**-1 164: 1444.40 cm**-1 165: 1445.28 cm**-1 166: 1446.10 cm**-1 167: 1446.70 cm**-1 168: 1448.40 cm**-1 169: 1449.75 cm**-1 170: 1453.78 cm**-1 171: 1455.89 cm**-1 172: 1457.53 cm**-1 173: 1457.69 cm**-1 174: 1458.96 cm**-1 175: 1466.44 cm**-1 176: 1474.39 cm**-1 177: 1475.72 cm**-1 178: 1477.57 cm**-1 179: 1522.71 cm**-1 180: 1569.84 cm**-1 181: 1585.54 cm**-1 182: 1712.59 cm**-1 183: 1730.07 cm**-1 184: 1737.09 cm**-1 185: 3003.14 cm**-1 186: 3005.35 cm**-1 187: 3015.70 cm**-1 188: 3017.84 cm**-1 189: 3021.40 cm**-1 190: 3022.01 cm**-1 191: 3023.39 cm**-1 192: 3024.11 cm**-1 193: 3027.94 cm**-1 194: 3028.83 cm**-1 195: 3030.01 cm**-1 196: 3042.23 cm**-1 197: 3053.72 cm**-1 198: 3056.36 cm**-1 199: 3064.29 cm**-1 200: 3070.08 cm**-1 201: 3105.89 cm**-1 202: 3109.83 cm**-1 203: 3110.70 cm**-1 204: 3112.77 cm**-1 205: 3113.77 cm**-1 206: 3113.97 cm**-1 207: 3114.62 cm**-1 208: 3116.15 cm**-1 209: 3116.30 cm**-1 210: 3117.88 cm**-1 211: 3118.82 cm**-1 212: 3118.97 cm**-1 213: 3125.96 cm**-1 214: 3126.72 cm**-1 215: 3131.37 cm**-1 216: 3132.23 cm**-1 217: 3141.17 cm**-1 218: 3142.44 cm**-1 219: 3143.56 cm**-1 220: 3143.58 cm**-1 221: 3145.07 cm**-1 222: 3145.25 cm**-1 223: 3147.44 cm**-1 224: 3426.96 cm**-1 225: 3440.96 cm**-1 226: 3467.15 cm**-1 227: 3627.36 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 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0.008358 -0.000671 -0.000078 -0.000360 -0.000090 -0.000439 200 -0.007407 0.000603 0.000055 0.000012 0.000015 0.000331 201 0.013160 -0.000724 -0.000027 0.000629 0.000083 -0.000166 202 0.016188 -0.000875 -0.000088 0.000916 0.000083 -0.000293 203 -0.012356 0.000667 0.000094 0.000001 0.000062 0.000483 204 -0.006692 0.000455 -0.000249 -0.001159 -0.000290 -0.001376 205 0.004964 -0.000329 0.000115 0.000032 0.000084 0.000430 206 -0.007222 0.000504 -0.000273 -0.001619 -0.000341 -0.001307 207 0.004736 -0.000218 -0.000084 -0.000165 -0.000128 -0.001029 208 -0.003314 0.000155 0.000062 0.000314 0.000112 0.000825 209 -0.003150 0.000140 0.000109 0.000350 0.000159 0.001246 210 0.000160 0.000031 0.000047 -0.000286 0.000041 0.000166 211 0.000292 0.000070 -0.000114 0.000043 0.000393 0.000219 212 0.000273 0.000055 -0.000108 0.002167 0.000490 0.000454 213 0.000090 0.000103 -0.000191 -0.000752 0.000001 -0.000696 214 -0.000075 -0.000071 0.000179 -0.000123 -0.000235 0.000132 215 -0.000063 -0.000082 0.000314 0.000986 -0.000033 0.000984 216 -0.000039 0.000195 -0.000274 -0.001093 -0.000054 -0.000709 217 0.000082 -0.000167 0.000262 0.001169 0.000259 0.001171 218 -0.000093 0.000238 -0.000286 -0.001884 -0.000225 -0.001086 219 -0.000235 0.000006 0.027580 -0.789604 -0.067799 -0.025530 220 -0.000246 0.000053 0.016948 -0.547643 -0.047879 -0.023833 221 -0.000042 -0.000004 0.007241 -0.247575 -0.022161 -0.015946 222 -0.000733 -0.000034 0.023990 0.025638 -0.282474 0.010858 223 -0.000811 -0.000122 0.078843 0.076159 -0.869154 0.028699 224 -0.000167 -0.000122 0.035005 0.033408 -0.377376 0.011105 225 0.000221 0.001204 -0.890280 -0.024010 -0.080774 0.033247 226 -0.000051 -0.000806 0.353137 0.009457 0.035256 -0.014061 227 0.000119 0.000094 -0.257996 -0.006781 -0.022717 0.008187 ----------- IR SPECTRUM ----------- Mode freq (cm**-1) T**2 TX TY TZ ------------------------------------------------------------------- 7: 15.17 0.264186 ( 0.290205 -0.042799 0.422061) 8: 20.71 2.071330 ( 0.125191 -1.413701 0.238969) 9: 26.15 0.265770 ( 0.186347 0.347333 0.332272) 10: 29.33 0.700102 ( 0.754731 -0.350938 0.085589) 11: 34.44 1.603262 ( -0.878548 0.743277 0.528161) 12: 55.62 7.436182 ( 1.372727 -2.020809 1.211666) 13: 56.72 8.007154 ( -2.141638 -1.826864 -0.288289) 14: 76.22 9.012247 ( 2.332970 -1.159657 -1.491541) 15: 79.47 5.977127 ( 0.071874 -1.816768 1.634416) 16: 83.09 2.703064 ( 0.094538 1.608143 0.328636) 17: 100.84 1.352994 ( 0.729513 -0.904268 -0.055720) 18: 115.46 2.782903 ( 0.225588 0.987311 -1.325606) 19: 117.91 5.607582 ( -0.248485 2.332953 -0.321197) 20: 125.35 1.895958 ( -1.167495 0.277731 -0.675115) 21: 142.49 0.341471 ( 0.093265 -0.280659 -0.503987) 22: 147.21 5.754956 ( 1.455762 -1.809899 -0.599983) 23: 161.83 4.497341 ( -1.644959 1.161462 0.665176) 24: 172.14 11.491028 ( -0.431951 -0.165545 3.358131) 25: 183.49 1.080098 ( 0.107949 0.263281 -0.999564) 26: 194.21 9.500816 ( 2.177672 2.180498 0.063167) 27: 207.15 2.135322 ( 0.673705 -1.274422 -0.239356) 28: 222.81 0.580435 ( 0.719318 0.051808 0.245629) 29: 225.05 0.639430 ( -0.283254 -0.310572 -0.680252) 30: 225.79 0.365229 ( 0.511124 0.312146 -0.080909) 31: 227.07 1.915298 ( -0.717555 1.008158 -0.619702) 32: 248.06 1.681104 ( -1.043147 0.405649 -0.654521) 33: 256.96 2.231398 ( -1.364782 -0.230416 -0.561852) 34: 273.19 5.782229 ( -2.263695 0.776435 -0.234650) 35: 275.72 0.216129 ( -0.317835 -0.088202 -0.327613) 36: 277.49 3.053889 ( -1.386236 0.608884 -0.872638) 37: 279.27 0.795235 ( -0.703912 -0.133600 -0.530937) 38: 288.60 1.288582 ( 0.364125 -0.937537 -0.526326) 39: 289.32 10.265708 ( 0.840826 -1.317472 -2.796960) 40: 290.51 1.464285 ( -0.523517 0.600253 0.910994) 41: 291.04 3.802215 ( 0.947823 -0.308054 -1.675992) 42: 316.75 10.617974 ( -0.802046 -2.012941 2.433673) 43: 323.76 0.179875 ( 0.209070 -0.004615 0.368976) 44: 325.93 9.476703 ( 2.502210 -1.780662 0.211875) 45: 329.30 5.535351 ( 0.438546 -0.701329 -2.202536) 46: 334.35 5.559277 ( -0.750337 1.049913 1.973310) 47: 340.01 5.420866 ( 1.550609 -1.713262 0.284979) 48: 348.89 1.375577 ( -0.966323 -0.443492 -0.495087) 49: 349.73 9.836058 ( 1.158199 -2.841297 0.649356) 50: 352.29 4.156743 ( 1.586806 0.530658 -1.164986) 51: 355.82 7.466449 ( 1.481465 0.027677 -2.295854) 52: 367.45 3.444181 ( 0.959841 1.080549 1.164173) 53: 379.23 79.095100 ( 8.071041 1.129951 3.560423) 54: 406.07 98.865189 ( 9.520118 -1.307065 2.554238) 55: 408.41 90.618882 ( 8.538319 -2.174190 -3.604010) 56: 421.20 32.481276 ( -0.091502 -5.377185 1.886474) 57: 425.83 24.524576 ( -4.680043 0.105936 -1.615721) 58: 427.61 24.610104 ( -4.926589 0.384905 0.436662) 59: 434.55 48.157913 ( -2.588588 6.358997 -1.010087) 60: 441.09 4.477552 ( 0.255834 0.234238 -2.087399) 61: 455.17 4.642257 ( 1.216078 -1.777776 0.054056) 62: 466.53 54.853048 ( 2.553182 -6.640413 -2.058938) 63: 468.71 4.546076 ( 1.890876 -0.234001 -0.957031) 64: 472.96 38.351827 ( -2.310214 4.067176 4.058672) 65: 482.00 11.585640 ( -1.111155 3.163573 -0.585477) 66: 508.54 6.109305 ( 2.319184 -0.145748 -0.842286) 67: 519.69 11.010395 ( -0.868441 3.105127 0.783830) 68: 530.65 5.570069 ( 1.390392 0.424053 1.859317) 69: 561.98 3.044328 ( -0.418901 -1.672164 0.269660) 70: 579.27 10.625958 ( -0.393809 3.120011 0.858141) 71: 600.69 157.175036 ( -1.428311 -10.528761 -6.654334) 72: 612.46 55.486283 ( -2.631516 6.955638 0.424852) 73: 631.47 133.634703 (-10.355969 0.871584 -5.062505) 74: 637.57 184.230096 ( 2.988147 3.105591 -12.870757) 75: 735.72 115.969898 ( 1.777387 0.948639 -10.578794) 76: 743.46 9.648886 ( -2.866932 0.081523 1.192870) 77: 758.66 11.221025 ( -2.054523 -0.057321 -2.645123) 78: 768.83 42.379384 ( 0.981118 5.587116 -3.193889) 79: 771.05 30.477972 ( 5.233075 0.125388 -1.754189) 80: 775.01 11.160050 ( -3.044739 -0.109264 1.370284) 81: 778.48 14.740053 ( 2.529062 1.855159 -2.214111) 82: 790.83 44.239289 ( -1.097647 -6.249517 1.994491) 83: 795.94 43.678638 ( 4.264381 -4.738437 -1.743820) 84: 805.53 57.654636 ( 7.233403 -2.289630 0.300195) 85: 830.04 126.385025 ( -9.185235 1.888448 6.200827) 86: 867.25 53.655832 ( 6.810737 2.525482 0.944268) 87: 873.83 67.706239 ( -5.270163 6.065304 1.773048) 88: 919.89 8.845027 ( -1.099364 -1.412490 -2.375141) 89: 921.38 32.299566 ( -1.181229 2.295930 5.062901) 90: 928.85 0.558261 ( -0.287198 -0.548187 0.418652) 91: 930.64 0.789614 ( -0.881403 -0.102198 -0.047939) 92: 931.32 4.403894 ( -0.072955 -0.016232 2.097214) 93: 934.50 16.461555 ( -0.532472 2.140167 3.405542) 94: 936.26 8.003147 ( 1.060472 0.261161 -2.609663) 95: 937.72 6.465022 ( -1.598952 1.975429 0.077816) 96: 945.29 9.932484 ( -1.313597 -2.728593 0.872771) 97: 948.24 9.768349 ( 2.744848 -1.458763 -0.325837) 98: 949.41 1.120170 ( 0.482184 -0.937996 0.088504) 99: 951.55 1.189405 ( 0.106870 -1.057525 -0.244184) 100: 952.18 0.316282 ( 0.363607 -0.354754 0.241291) 101: 953.18 0.709896 ( 0.690901 -0.194547 -0.441251) 102: 968.09 5.803262 ( -0.603352 -2.217010 0.723942) 103: 975.63 49.303690 ( -5.498849 4.301136 0.752717) 104: 1019.81 114.175747 ( 4.813846 -9.528757 0.453237) 105: 1030.68 263.582177 (-15.773672 1.760112 3.416937) 106: 1037.07 0.076915 ( -0.255355 0.007332 0.107961) 107: 1037.50 1.445180 ( 0.363576 -1.001990 0.555885) 108: 1038.52 1.576395 ( -0.884242 0.776812 0.437120) 109: 1040.10 106.483326 ( 6.778982 -6.200023 -4.699834) 110: 1046.95 26.420756 ( -3.297105 3.940865 -0.139420) 111: 1050.15 17.404549 ( 3.732322 1.209341 1.418386) 112: 1056.11 28.808316 ( -5.080933 0.421012 1.677851) 113: 1067.14 103.765107 ( -5.618499 8.183292 2.287204) 114: 1078.88 52.538152 ( 4.931839 -5.303690 0.293243) 115: 1090.63 188.067536 (-13.556991 -2.065690 0.091937) 116: 1103.11 85.626391 ( 7.648338 -3.272356 4.052284) 117: 1125.10 66.438909 ( 4.675886 2.372708 6.240614) 118: 1138.97 98.108954 ( 6.916673 -1.915969 -6.826247) 119: 1149.06 10.964910 ( 0.219267 -3.211859 -0.775109) 120: 1158.15 131.509059 ( -5.338621 0.826347 10.115599) 121: 1178.93 19.920009 ( 1.602310 -3.073767 2.811506) 122: 1218.76 87.440086 ( -6.569510 4.362287 -5.025145) 123: 1228.51 348.125997 ( 12.483579 -10.996909 8.447145) 124: 1242.86 59.089015 ( -0.666172 -7.611920 -0.838987) 125: 1243.82 138.106911 ( 5.360110 9.158026 -5.050415) 126: 1246.47 57.264517 ( -2.335977 1.842172 6.958026) 127: 1247.40 146.100657 ( -8.505422 3.660058 7.769326) 128: 1248.28 36.108332 ( 4.335092 -2.304318 3.464885) 129: 1250.12 35.241914 ( 1.297689 -2.148399 -5.379805) 130: 1250.53 36.328727 ( -0.301205 1.401425 5.854401) 131: 1257.32 3.605951 ( 0.838752 1.126447 -1.278109) 132: 1265.70 16.653527 ( 0.966090 -2.327603 3.209745) 133: 1271.24 36.359920 ( -0.353571 -2.228143 -5.591984) 134: 1278.06 87.183599 ( -6.033643 -5.749429 4.209847) 135: 1287.83 177.392170 ( -9.549768 8.648036 -3.377216) 136: 1291.37 619.345495 ( 22.047911 -11.535456 0.410345) 137: 1302.57 332.101055 ( -1.069012 -11.552396 -14.053484) 138: 1310.17 72.359266 ( -0.084334 6.942533 4.914609) 139: 1319.79 573.556296 ( 15.681287 11.406868 -14.054782) 140: 1334.64 32.484997 ( 4.020495 -2.789209 -2.922488) 141: 1344.62 14.405725 ( 1.330536 3.450217 -0.855221) 142: 1356.78 32.274730 ( 1.132469 5.093906 -2.245967) 143: 1358.07 4.129341 ( 1.529048 1.317481 0.235794) 144: 1360.33 26.569705 ( -3.907053 2.122424 -2.607673) 145: 1361.12 29.475919 ( 1.802263 -2.355077 -4.547678) 146: 1363.34 80.718761 ( -8.207512 3.554947 0.847266) 147: 1366.30 88.696805 ( 5.966625 7.153393 1.387497) 148: 1367.58 34.853343 ( 5.273782 -0.244351 2.642131) 149: 1381.75 31.366972 ( -5.523110 -0.772379 0.515417) 150: 1386.64 21.489189 ( -1.144322 2.649163 3.627899) 151: 1388.26 29.439845 ( -2.852047 2.851235 -3.629894) 152: 1389.15 33.000565 ( -3.184366 -1.609996 4.502032) 153: 1396.11 6.236286 ( -0.774691 2.199210 0.894212) 154: 1415.43 31.375422 ( 0.963133 2.194857 -5.062647) 155: 1425.61 0.116782 ( -0.074745 0.320588 -0.091752) 156: 1426.86 0.432977 ( -0.303070 0.304261 -0.498548) 157: 1427.67 0.012019 ( -0.058949 -0.088882 0.025386) 158: 1438.20 2.331996 ( -0.850085 1.145378 -0.545398) 159: 1442.11 2.633175 ( 0.683883 -1.456140 -0.212453) 160: 1442.90 2.590607 ( 0.009474 1.308031 0.937856) 161: 1442.98 7.224630 ( -2.526376 0.764368 -0.507735) 162: 1443.52 15.923072 ( 0.336754 -3.196318 2.364999) 163: 1444.24 5.436756 ( 0.039517 -0.091202 -2.329566) 164: 1444.40 7.650104 ( 0.896066 -2.045275 1.632183) 165: 1445.28 5.381728 ( 1.066273 0.905376 1.850698) 166: 1446.10 25.186857 ( 1.921249 3.985635 -2.368623) 167: 1446.70 17.368443 ( 2.973093 -0.312593 -2.903695) 168: 1448.40 41.330371 ( 0.905486 1.880832 6.080538) 169: 1449.75 6.525826 ( 1.993808 -1.397504 -0.773006) 170: 1453.78 23.367814 ( -0.987903 4.718634 -0.355458) 171: 1455.89 26.034914 ( 4.082802 -3.030425 0.426805) 172: 1457.53 15.757202 ( 3.339794 1.651265 -1.369781) 173: 1457.69 12.452541 ( -3.046014 -0.079450 -1.779896) 174: 1458.96 7.590784 ( -1.876497 1.397687 -1.454653) 175: 1466.44 6.356329 ( 1.822857 -0.526577 1.660193) 176: 1474.39 29.525733 ( -4.057038 1.587525 -3.247451) 177: 1475.72 20.024616 ( 2.489502 -3.013669 -2.178255) 178: 1477.57 26.856089 ( -3.065737 -3.294808 2.569355) 179: 1522.71 493.244169 ( 15.081591 -10.840284 12.176947) 180: 1569.84 529.369263 ( -3.391582 -22.735969 0.970641) 181: 1585.54 1262.321614 (-19.553498 3.445690 29.463698) 182: 1712.59 861.155402 ( 27.829349 -6.219289 6.928431) 183: 1730.07 846.302261 ( 19.016441 20.050048 9.092460) 184: 1737.09 322.195981 (-14.667825 5.177320 8.958028) 185: 3003.14 59.166591 ( -5.998551 1.189585 4.665712) 186: 3005.35 57.186919 ( -3.716454 -5.192179 -4.051687) 187: 3015.70 18.368900 ( 3.900111 1.676699 -0.588825) 188: 3017.84 20.136172 ( -3.833424 0.551115 -2.266562) 189: 3021.40 23.975637 ( -0.776617 -4.805142 -0.532087) 190: 3022.01 35.545123 ( -1.412829 4.942959 3.019304) 191: 3023.39 24.209149 ( -2.687921 -3.392323 2.340165) 192: 3024.11 36.939613 ( 3.555031 -2.758627 4.085504) 193: 3027.94 12.259031 ( 1.551172 -0.866165 3.017061) 194: 3028.83 18.256066 ( -0.960990 2.784945 3.094616) 195: 3030.01 20.100861 ( 3.181821 0.598734 -3.101354) 196: 3042.23 15.372862 ( 1.199283 2.243041 -2.983848) 197: 3053.72 34.009499 ( -5.149338 2.067630 1.794080) 198: 3056.36 33.398438 ( 1.960563 -2.569294 4.790966) 199: 3064.29 51.171337 ( -1.131750 1.482786 6.905927) 200: 3070.08 19.652824 ( -1.496595 -4.099668 0.778297) 201: 3105.89 18.387751 ( 0.587559 -2.816543 -3.179561) 202: 3109.83 14.734593 ( 1.515843 3.101306 -1.678902) 203: 3110.70 10.963731 ( 2.180376 -1.833125 -1.688000) 204: 3112.77 27.916742 ( -2.251316 -1.960176 -4.359590) 205: 3113.77 22.636961 ( -0.207239 4.348407 -1.919731) 206: 3113.97 17.664627 ( -1.097000 0.563942 -4.017859) 207: 3114.62 20.982921 ( -3.719820 -0.503419 2.625343) 208: 3116.15 21.146096 ( -3.643113 2.613047 1.022649) 209: 3116.30 36.269551 ( 5.049488 -3.256354 0.410341) 210: 3117.88 29.688914 ( 4.541922 2.198261 2.056090) 211: 3118.82 30.340307 ( 1.942244 4.558470 -2.405898) 212: 3118.97 3.883849 ( -0.711578 -1.062297 -1.499677) 213: 3125.96 46.103199 ( -4.385428 4.133947 3.127571) 214: 3126.72 38.003150 ( -5.196543 2.295572 -2.393624) 215: 3131.37 33.532718 ( 2.992362 4.027472 -2.891013) 216: 3132.23 15.884830 ( 0.160711 -3.683986 -1.512366) 217: 3141.17 4.652042 ( 0.534421 -0.376978 -2.055316) 218: 3142.44 1.230732 ( 0.153435 1.036608 -0.364189) 219: 3143.56 3.932010 ( 0.351894 0.134188 1.946837) 220: 3143.58 9.521853 ( 2.926768 0.917986 0.336427) 221: 3145.07 12.971981 ( -0.816298 -2.561789 2.396429) 222: 3145.25 14.198877 ( -1.923398 0.726478 3.157791) 223: 3147.44 12.473667 ( -1.470108 -1.332462 -2.921814) 224: 3426.96 361.832497 (-15.100174 11.491238 1.329920) 225: 3440.96 85.275715 ( -8.319635 -2.858287 -2.808841) 226: 3467.15 225.152481 ( -8.576449 -12.198913 -1.668395) 227: 3627.36 471.658619 (-18.073702 4.433597 -11.195674) The first frequency considered to be a vibration is 7 The total number of vibrations considered is 221 -------------------------- THERMOCHEMISTRY AT 298.15K -------------------------- Temperature ... 298.15 K Pressure ... 1.00 atm Total Mass ... 512.56 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. 15.17 E(vib) ... 0.57 freq. 20.71 E(vib) ... 0.56 freq. 26.15 E(vib) ... 0.56 freq. 29.33 E(vib) ... 0.55 freq. 34.44 E(vib) ... 0.54 freq. 55.62 E(vib) ... 0.52 freq. 56.72 E(vib) ... 0.52 freq. 76.22 E(vib) ... 0.49 freq. 79.47 E(vib) ... 0.49 freq. 83.09 E(vib) ... 0.48 freq. 100.84 E(vib) ... 0.46 freq. 115.46 E(vib) ... 0.44 freq. 117.91 E(vib) ... 0.44 freq. 125.35 E(vib) ... 0.43 freq. 142.49 E(vib) ... 0.41 freq. 147.21 E(vib) ... 0.41 freq. 161.83 E(vib) ... 0.39 freq. 172.14 E(vib) ... 0.38 freq. 183.49 E(vib) ... 0.37 freq. 194.21 E(vib) ... 0.36 freq. 207.15 E(vib) ... 0.34 freq. 222.81 E(vib) ... 0.33 freq. 225.05 E(vib) ... 0.33 freq. 225.79 E(vib) ... 0.33 freq. 227.07 E(vib) ... 0.33 freq. 248.06 E(vib) ... 0.31 freq. 256.96 E(vib) ... 0.30 freq. 273.19 E(vib) ... 0.29 freq. 275.72 E(vib) ... 0.28 freq. 277.49 E(vib) ... 0.28 freq. 279.27 E(vib) ... 0.28 freq. 288.60 E(vib) ... 0.27 freq. 289.32 E(vib) ... 0.27 freq. 290.51 E(vib) ... 0.27 freq. 291.04 E(vib) ... 0.27 freq. 316.75 E(vib) ... 0.25 freq. 323.76 E(vib) ... 0.25 freq. 325.93 E(vib) ... 0.24 freq. 329.30 E(vib) ... 0.24 freq. 334.35 E(vib) ... 0.24 freq. 340.01 E(vib) ... 0.23 freq. 348.89 E(vib) ... 0.23 freq. 349.73 E(vib) ... 0.23 freq. 352.29 E(vib) ... 0.23 freq. 355.82 E(vib) ... 0.22 freq. 367.45 E(vib) ... 0.21 freq. 379.23 E(vib) ... 0.21 freq. 406.07 E(vib) ... 0.19 freq. 408.41 E(vib) ... 0.19 freq. 421.20 E(vib) ... 0.18 freq. 425.83 E(vib) ... 0.18 freq. 427.61 E(vib) ... 0.18 freq. 434.55 E(vib) ... 0.17 freq. 441.09 E(vib) ... 0.17 freq. 455.17 E(vib) ... 0.16 freq. 466.53 E(vib) ... 0.16 freq. 468.71 E(vib) ... 0.16 freq. 472.96 E(vib) ... 0.15 freq. 482.00 E(vib) ... 0.15 freq. 508.54 E(vib) ... 0.14 freq. 519.69 E(vib) ... 0.13 freq. 530.65 E(vib) ... 0.13 freq. 561.98 E(vib) ... 0.11 freq. 579.27 E(vib) ... 0.11 freq. 600.69 E(vib) ... 0.10 freq. 612.46 E(vib) ... 0.10 freq. 631.47 E(vib) ... 0.09 freq. 637.57 E(vib) ... 0.09 freq. 735.72 E(vib) ... 0.06 freq. 743.46 E(vib) ... 0.06 freq. 758.66 E(vib) ... 0.06 freq. 768.83 E(vib) ... 0.06 freq. 771.05 E(vib) ... 0.05 freq. 775.01 E(vib) ... 0.05 freq. 778.48 E(vib) ... 0.05 freq. 790.83 E(vib) ... 0.05 freq. 795.94 E(vib) ... 0.05 freq. 805.53 E(vib) ... 0.05 freq. 830.04 E(vib) ... 0.04 freq. 867.25 E(vib) ... 0.04 freq. 873.83 E(vib) ... 0.04 freq. 919.89 E(vib) ... 0.03 freq. 921.38 E(vib) ... 0.03 freq. 928.85 E(vib) ... 0.03 freq. 930.64 E(vib) ... 0.03 freq. 931.32 E(vib) ... 0.03 freq. 934.50 E(vib) ... 0.03 freq. 936.26 E(vib) ... 0.03 freq. 937.72 E(vib) ... 0.03 freq. 945.29 E(vib) ... 0.03 freq. 948.24 E(vib) ... 0.03 freq. 949.41 E(vib) ... 0.03 freq. 951.55 E(vib) ... 0.03 freq. 952.18 E(vib) ... 0.03 freq. 953.18 E(vib) ... 0.03 freq. 968.09 E(vib) ... 0.03 freq. 975.63 E(vib) ... 0.03 freq. 1019.81 E(vib) ... 0.02 freq. 1030.68 E(vib) ... 0.02 freq. 1037.07 E(vib) ... 0.02 freq. 1037.50 E(vib) ... 0.02 freq. 1038.52 E(vib) ... 0.02 freq. 1040.10 E(vib) ... 0.02 freq. 1046.95 E(vib) ... 0.02 freq. 1050.15 E(vib) ... 0.02 freq. 1056.11 E(vib) ... 0.02 freq. 1067.14 E(vib) ... 0.02 freq. 1078.88 E(vib) ... 0.02 freq. 1090.63 E(vib) ... 0.02 freq. 1103.11 E(vib) ... 0.02 freq. 1125.10 E(vib) ... 0.01 freq. 1138.97 E(vib) ... 0.01 freq. 1149.06 E(vib) ... 0.01 freq. 1158.15 E(vib) ... 0.01 freq. 1178.93 E(vib) ... 0.01 freq. 1218.76 E(vib) ... 0.01 freq. 1228.51 E(vib) ... 0.01 freq. 1242.86 E(vib) ... 0.01 freq. 1243.82 E(vib) ... 0.01 freq. 1246.47 E(vib) ... 0.01 freq. 1247.40 E(vib) ... 0.01 freq. 1248.28 E(vib) ... 0.01 freq. 1250.12 E(vib) ... 0.01 freq. 1250.53 E(vib) ... 0.01 freq. 1257.32 E(vib) ... 0.01 freq. 1265.70 E(vib) ... 0.01 freq. 1271.24 E(vib) ... 0.01 freq. 1278.06 E(vib) ... 0.01 freq. 1287.83 E(vib) ... 0.01 freq. 1291.37 E(vib) ... 0.01 freq. 1302.57 E(vib) ... 0.01 freq. 1310.17 E(vib) ... 0.01 freq. 1319.79 E(vib) ... 0.01 freq. 1334.64 E(vib) ... 0.01 freq. 1344.62 E(vib) ... 0.01 freq. 1356.78 E(vib) ... 0.01 freq. 1358.07 E(vib) ... 0.01 freq. 1360.33 E(vib) ... 0.01 freq. 1361.12 E(vib) ... 0.01 freq. 1363.34 E(vib) ... 0.01 freq. 1366.30 E(vib) ... 0.01 freq. 1367.58 E(vib) ... 0.01 freq. 1381.75 E(vib) ... 0.01 freq. 1386.64 E(vib) ... 0.00 freq. 1388.26 E(vib) ... 0.00 freq. 1389.15 E(vib) ... 0.00 freq. 1396.11 E(vib) ... 0.00 freq. 1415.43 E(vib) ... 0.00 freq. 1425.61 E(vib) ... 0.00 freq. 1426.86 E(vib) ... 0.00 freq. 1427.67 E(vib) ... 0.00 freq. 1438.20 E(vib) ... 0.00 freq. 1442.11 E(vib) ... 0.00 freq. 1442.90 E(vib) ... 0.00 freq. 1442.98 E(vib) ... 0.00 freq. 1443.52 E(vib) ... 0.00 freq. 1444.24 E(vib) ... 0.00 freq. 1444.40 E(vib) ... 0.00 freq. 1445.28 E(vib) ... 0.00 freq. 1446.10 E(vib) ... 0.00 freq. 1446.70 E(vib) ... 0.00 freq. 1448.40 E(vib) ... 0.00 freq. 1449.75 E(vib) ... 0.00 freq. 1453.78 E(vib) ... 0.00 freq. 1455.89 E(vib) ... 0.00 freq. 1457.53 E(vib) ... 0.00 freq. 1457.69 E(vib) ... 0.00 freq. 1458.96 E(vib) ... 0.00 freq. 1466.44 E(vib) ... 0.00 freq. 1474.39 E(vib) ... 0.00 freq. 1475.72 E(vib) ... 0.00 freq. 1477.57 E(vib) ... 0.00 freq. 1522.71 E(vib) ... 0.00 freq. 1569.84 E(vib) ... 0.00 freq. 1585.54 E(vib) ... 0.00 freq. 1712.59 E(vib) ... 0.00 freq. 1730.07 E(vib) ... 0.00 freq. 1737.09 E(vib) ... 0.00 freq. 3003.14 E(vib) ... 0.00 freq. 3005.35 E(vib) ... 0.00 freq. 3015.70 E(vib) ... 0.00 freq. 3017.84 E(vib) ... 0.00 freq. 3021.40 E(vib) ... 0.00 freq. 3022.01 E(vib) ... 0.00 freq. 3023.39 E(vib) ... 0.00 freq. 3024.11 E(vib) ... 0.00 freq. 3027.94 E(vib) ... 0.00 freq. 3028.83 E(vib) ... 0.00 freq. 3030.01 E(vib) ... 0.00 freq. 3042.23 E(vib) ... 0.00 freq. 3053.72 E(vib) ... 0.00 freq. 3056.36 E(vib) ... 0.00 freq. 3064.29 E(vib) ... 0.00 freq. 3070.08 E(vib) ... 0.00 freq. 3105.89 E(vib) ... 0.00 freq. 3109.83 E(vib) ... 0.00 freq. 3110.70 E(vib) ... 0.00 freq. 3112.77 E(vib) ... 0.00 freq. 3113.77 E(vib) ... 0.00 freq. 3113.97 E(vib) ... 0.00 freq. 3114.62 E(vib) ... 0.00 freq. 3116.15 E(vib) ... 0.00 freq. 3116.30 E(vib) ... 0.00 freq. 3117.88 E(vib) ... 0.00 freq. 3118.82 E(vib) ... 0.00 freq. 3118.97 E(vib) ... 0.00 freq. 3125.96 E(vib) ... 0.00 freq. 3126.72 E(vib) ... 0.00 freq. 3131.37 E(vib) ... 0.00 freq. 3132.23 E(vib) ... 0.00 freq. 3141.17 E(vib) ... 0.00 freq. 3142.44 E(vib) ... 0.00 freq. 3143.56 E(vib) ... 0.00 freq. 3143.58 E(vib) ... 0.00 freq. 3145.07 E(vib) ... 0.00 freq. 3145.25 E(vib) ... 0.00 freq. 3147.44 E(vib) ... 0.00 freq. 3426.96 E(vib) ... 0.00 freq. 3440.96 E(vib) ... 0.00 freq. 3467.15 E(vib) ... 0.00 freq. 3627.36 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 ... -2657.39040079 Eh Zero point energy ... 0.65520602 Eh 411.15 kcal/mol Thermal vibrational correction ... 0.03413614 Eh 21.42 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 -2656.69822608 Eh Summary of corrections to the electronic energy: (perhaps to be used in another calculation) Total thermal correction 0.03696869 Eh 23.20 kcal/mol Non-thermal (ZPE) correction 0.65520602 Eh 411.15 kcal/mol ----------------------------------------------------------------------- Total correction 0.69217471 Eh 434.35 kcal/mol -------- ENTHALPY -------- The enthalpy is H = U + kB*T kB is Boltzmann's constant Total free energy ... -2656.69822608 Eh Thermal Enthalpy correction ... 0.00094421 Eh 0.59 kcal/mol ----------------------------------------------------------------------- Total Enthalpy ... -2656.69728187 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: 0.004737 0.003438 0.003201 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 ... 0.06015097 Eh 37.75 kcal/mol Rotational entropy ... 0.01742752 Eh 10.94 kcal/mol Translational entropy ... 0.02118578 Eh 13.29 kcal/mol ----------------------------------------------------------------------- Final entropy term ... 0.10007318 Eh 62.80 kcal/mol ------------------- GIBBS FREE ENTHALPY ------------------- The Gibbs free enthalpy is G = H - T*S Total enthalpy ... -2656.69728187 Eh Total entropy correction ... -0.10007318 Eh -62.80 kcal/mol ----------------------------------------------------------------------- Final Gibbs free enthalpy ... -2656.79735506 Eh For completeness - the Gibbs free enthalpy minus the electronic energy G-E(el) ... 0.59304573 Eh 372.14 kcal/mol Timings for individual modules: Sum of individual times ... 8606.052 sec (= 143.434 min) GTO integral calculation ... 2.143 sec (= 0.036 min) 0.0 % SCF iterations ... 58.365 sec (= 0.973 min) 0.7 % Analytical frequency calculation... 8545.544 sec (= 142.426 min) 99.3 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 2 hours 23 minutes 32 seconds 336 msec