45
4a  (H)  GS
N       -0.741592000     -1.407321000      0.153626000
N       -2.679476000     -0.064706000      0.132318000
C       -0.424000000     -0.072263000      0.061285000
H        1.514376000      1.004998000     -0.010180000
C        0.397746000     -2.102502000      0.211430000
H        0.405753000     -3.179634000      0.293926000
H        2.524833000     -1.497672000      0.164667000
C        1.482299000     -1.215133000      0.146828000
C       -4.207194000      1.510064000     -0.928241000
C       -6.308094000      0.492785000      0.569936000
H       -7.125608000      0.090177000      1.157025000
C        0.965074000      0.077692000      0.054246000
H       -3.397648000      1.881108000     -1.546034000
C       -1.605725000      0.680225000      0.030831000
C       -5.036770000     -0.039472000      0.720113000
C       -3.976593000      0.475087000     -0.022369000
C       -6.535619000      1.536130000     -0.317832000
H       -7.531725000      1.947751000     -0.433150000
C       -5.480168000      2.040938000     -1.066301000
H       -5.648562000      2.842300000     -1.776480000
H       -4.857397000     -0.842318000      1.423064000
H       -1.661221000      1.757814000     -0.063215000
B       -2.286776000     -1.634076000      0.240585000
C       -2.871296000     -2.401374000     -1.051859000
C       -2.127164000     -2.516444000     -2.229969000
C       -4.164381000     -2.935271000     -1.065651000
C       -2.641041000     -3.132471000     -3.365461000
C       -4.690409000     -3.550849000     -2.194127000
C       -3.928529000     -3.652572000     -3.351551000
H       -1.117308000     -2.119029000     -2.265790000
H       -4.777019000     -2.875714000     -0.171983000
H       -2.034239000     -3.206744000     -4.262179000
H       -5.697089000     -3.955510000     -2.169549000
H       -4.334395000     -4.135788000     -4.234248000
C       -2.641095000     -2.264691000      1.685708000
C       -2.819533000     -3.642054000      1.842856000
C       -2.653175000     -1.486465000      2.848216000
C       -3.007373000     -4.216960000      3.095303000
C       -2.845827000     -2.047554000      4.103948000
C       -3.024072000     -3.420130000      4.231927000
H       -2.813015000     -4.283579000      0.967551000
H       -2.510973000     -0.411635000      2.775773000
H       -3.142803000     -5.290143000      3.182714000
H       -2.854783000     -1.414280000      4.985041000
H       -3.174904000     -3.863667000      5.210485000

45
4a (H) S1
N       -0.788088000     -1.452483000      0.104856000
N       -2.658090000     -0.057471000      0.064998000
C       -0.396213000     -0.128519000     -0.011533000
H        1.621636000      0.822681000     -0.152749000
C        0.306137000     -2.212123000      0.130409000
H        0.255634000     -3.288402000      0.221127000
H        2.474989000     -1.735499000      0.026608000
C        1.453164000     -1.382538000      0.029272000
C       -4.065579000      1.896798000     -0.291658000
C       -6.302320000      0.261975000      0.060240000
H       -7.173779000     -0.368075000      0.199772000
C        1.022666000     -0.070895000     -0.062354000
H       -3.212980000      2.542326000     -0.440479000
C       -1.501871000      0.705932000     -0.046798000
C       -5.048428000     -0.293474000      0.154411000
C       -3.887797000      0.506993000     -0.022909000
C       -6.460784000      1.625256000     -0.210692000
H       -7.453700000      2.055389000     -0.284977000
C       -5.333958000      2.427958000     -0.382176000
H       -5.449986000      3.485481000     -0.592522000
H       -4.931496000     -1.345533000      0.370117000
H       -1.493000000      1.778338000     -0.110119000
B       -2.335652000     -1.620190000      0.216461000
C       -2.917616000     -2.455239000     -1.049904000
C       -2.406249000     -2.208238000     -2.329704000
C       -3.931347000     -3.410781000     -0.951114000
C       -2.877667000     -2.876983000     -3.451903000
C       -4.411941000     -4.090428000     -2.065625000
C       -3.885575000     -3.825797000     -3.322441000
H       -1.614776000     -1.474645000     -2.455553000
H       -4.356236000     -3.641800000      0.021183000
H       -2.455786000     -2.661869000     -4.428365000
H       -5.196691000     -4.831075000     -1.950360000
H       -4.254538000     -4.355399000     -4.194563000
C       -2.702778000     -2.196264000      1.686534000
C       -2.504876000     -3.552187000      1.974069000
C       -3.103120000     -1.380018000      2.748286000
C       -2.702173000     -4.070115000      3.247898000
C       -3.310589000     -1.886716000      4.026663000
C       -3.110687000     -3.236784000      4.282052000
H       -2.187554000     -4.225656000      1.183000000
H       -3.250285000     -0.317055000      2.582847000
H       -2.536355000     -5.126365000      3.434351000
H       -3.622028000     -1.223490000      4.827349000
H       -3.268116000     -3.635858000      5.278463000

45
4a (H) T1
N       -0.783228000     -1.458236000      0.098432000
N       -2.661245000     -0.048608000      0.045140000
C       -0.401903000     -0.153370000     -0.023499000
H        1.630734000      0.795555000     -0.154307000
C        0.330706000     -2.232379000      0.152232000
H        0.277837000     -3.305678000      0.256560000
H        2.489838000     -1.753215000      0.063107000
C        1.467155000     -1.405724000      0.051867000
C       -4.084305000      1.892164000     -0.269796000
C       -6.305691000      0.240075000      0.079236000
H       -7.171998000     -0.396773000      0.218451000
C        1.033107000     -0.098029000     -0.060771000
H       -3.234109000      2.541735000     -0.414206000
C       -1.485134000      0.708725000     -0.070662000
C       -5.047153000     -0.307297000      0.154117000
C       -3.895093000      0.503985000     -0.022587000
C       -6.475854000      1.605622000     -0.171787000
H       -7.471666000      2.029651000     -0.231995000
C       -5.355261000      2.418559000     -0.342291000
H       -5.479915000      3.477853000     -0.536752000
H       -4.922609000     -1.360937000      0.355222000
H       -1.461280000      1.777118000     -0.153073000
B       -2.324498000     -1.623032000      0.206020000
C       -2.911721000     -2.452400000     -1.060611000
C       -2.405299000     -2.198983000     -2.340887000
C       -3.918802000     -3.414929000     -0.961140000
C       -2.878257000     -2.865308000     -3.463792000
C       -4.398934000     -4.094022000     -2.076121000
C       -3.879988000     -3.820577000     -3.334107000
H       -1.616915000     -1.461958000     -2.465506000
H       -4.340043000     -3.651479000      0.011286000
H       -2.462127000     -2.643551000     -4.441226000
H       -5.178940000     -4.839519000     -1.960404000
H       -4.249657000     -4.348608000     -4.206868000
C       -2.702610000     -2.180290000      1.678964000
C       -2.520056000     -3.537190000      1.973433000
C       -3.094742000     -1.355158000      2.737028000
C       -2.726450000     -4.047777000      3.248620000
C       -3.308624000     -1.854238000      4.017382000
C       -3.126556000     -3.205519000      4.278786000
H       -2.207130000     -4.217398000      1.186551000
H       -3.232356000     -0.291550000      2.569436000
H       -2.574173000     -5.105289000      3.439223000
H       -3.613471000     -1.183706000      4.814466000
H       -3.291394000     -3.598621000      5.276350000

45
4b (4-F) GS
C        5.603649000     -2.609987000      6.400527000
C        6.153995000     -3.840278000      6.767775000
H        6.233805000     -4.722465000      6.150886000
C        6.569797000     -3.685687000      8.091052000
H        7.047584000     -4.428826000      8.712234000
C        6.257353000     -2.376792000      8.484798000
H        6.423253000     -1.895749000      9.437276000
C        4.960695000     -1.973396000      5.329501000
H        4.773265000     -2.414088000      4.358119000
C        4.037258000      0.109368000      4.641800000
C        4.539596000      0.109995000      3.341611000
H        5.378926000     -0.524659000      3.083711000
C        3.995955000      0.943189000      2.376287000
H        4.382814000      0.955298000      1.365140000
C        2.959875000      1.781674000      2.734645000
C        2.450682000      1.815073000      4.017669000
H        1.636245000      2.485389000      4.262015000
C        2.995605000      0.972349000      4.973896000
H        2.601260000      0.972170000      5.981712000
C        6.140527000      0.822329000      7.040784000
C        7.510088000      0.556282000      7.117476000
H        7.849829000     -0.463311000      7.269503000
C        8.460442000      1.565876000      7.010796000
H        9.515975000      1.324375000      7.081961000
C        8.059781000      2.879930000      6.814064000
H        8.796847000      3.671208000      6.729628000
C        6.703796000      3.171983000      6.730732000
H        6.377538000      4.195683000      6.580337000
C        5.764484000      2.156196000      6.846684000
H        4.711777000      2.413351000      6.790192000
C        3.789917000     -0.099788000      8.119049000
C        3.870924000      0.802136000      9.181802000
H        4.758705000      1.416083000      9.292408000
C        2.842775000      0.932398000     10.109777000
H        2.938352000      1.640457000     10.926404000
C        1.697815000      0.157561000      9.993628000
H        0.893550000      0.256376000     10.714631000
C        1.592210000     -0.748893000      8.944794000
H        0.703359000     -1.363369000      8.846102000
C        2.627388000     -0.873538000      8.028781000
H        2.526089000     -1.596440000      7.223687000
N        5.683418000     -1.737686000      7.460457000
N        4.585328000     -0.751775000      5.622120000
B        5.041269000     -0.353510000      7.131055000
F        2.430055000      2.607550000      1.795957000

45
4b (4-F) S1
C        5.729536000     -2.566515000      6.449463000
C        6.346392000     -3.758255000      6.918762000
H        6.496495000     -4.666157000      6.355542000
C        6.699667000     -3.508120000      8.234748000
H        7.189088000     -4.184929000      8.919254000
C        6.306007000     -2.185552000      8.547017000
H        6.419216000     -1.648141000      9.476661000
C        5.131823000     -2.043283000      5.313865000
H        4.987772000     -2.544233000      4.373459000
C        4.104470000      0.012146000      4.623502000
C        3.903145000     -0.456179000      3.286790000
H        4.238607000     -1.437269000      2.987570000
C        3.285147000      0.336627000      2.349071000
H        3.131249000     -0.012725000      1.336448000
C        2.855031000      1.604304000      2.711898000
C        3.029222000      2.107884000      3.998955000
H        2.676578000      3.102404000      4.239008000
C        3.644697000      1.324540000      4.939895000
H        3.779809000      1.699379000      5.943011000
C        6.145513000      0.912912000      7.085663000
C        7.457687000      0.654745000      6.673057000
H        7.731208000     -0.350909000      6.365559000
C        8.431494000      1.644543000      6.653163000
H        9.440289000      1.407264000      6.331274000
C        8.115493000      2.937734000      7.052382000
H        8.872524000      3.714713000      7.043679000
C        6.821731000      3.223329000      7.465681000
H        6.562483000      4.228067000      7.783192000
C        5.856927000      2.221698000      7.479041000
H        4.856518000      2.471079000      7.820082000
C        3.739836000     -0.069408000      7.998089000
C        3.880257000      0.404608000      9.307952000
H        4.859455000      0.712827000      9.662568000
C        2.799814000      0.495490000     10.176131000
H        2.946327000      0.866848000     11.185077000
C        1.533052000      0.113778000      9.752316000
H        0.685038000      0.185632000     10.424823000
C        1.365473000     -0.362629000      8.458979000
H        0.382047000     -0.667868000      8.116736000
C        2.456435000     -0.454737000      7.602113000
H        2.296549000     -0.841664000      6.600476000
N        5.730832000     -1.636422000      7.473530000
N        4.698047000     -0.741297000      5.570167000
B        5.053187000     -0.290619000      7.076872000
F        2.247968000      2.375199000      1.790862000

45
4b (4-F) T1
C        5.737789000     -2.556997000      6.478540000
C        6.359584000     -3.759720000      6.959767000
H        6.504928000     -4.668495000      6.399893000
C        6.721369000     -3.504294000      8.275221000
H        7.213561000     -4.181863000      8.955775000
C        6.335352000     -2.196164000      8.584130000
H        6.445215000     -1.649683000      9.504613000
C        5.138143000     -2.062427000      5.326226000
H        4.995582000     -2.579177000      4.394947000
C        4.101974000      0.009729000      4.617272000
C        3.892940000     -0.455897000      3.290094000
H        4.220592000     -1.439831000      2.992884000
C        3.273509000      0.338383000      2.350578000
H        3.113998000     -0.015422000      1.340134000
C        2.852120000      1.606973000      2.712749000
C        3.036681000      2.108046000      3.997545000
H        2.692144000      3.104563000      4.242510000
C        3.654311000      1.319351000      4.935748000
H        3.797890000      1.695161000      5.937021000
C        6.142588000      0.910890000      7.076510000
C        7.443675000      0.668432000      6.622941000
H        7.711670000     -0.329155000      6.286173000
C        8.411181000      1.664048000      6.599674000
H        9.411659000      1.440901000      6.243868000
C        8.099894000      2.944767000      7.040851000
H        8.852961000      3.725585000      7.031667000
C        6.817129000      3.213015000      7.497754000
H        6.562767000      4.207748000      7.848595000
C        5.857377000      2.206586000      7.511592000
H        4.864690000      2.440429000      7.884191000
C        3.742255000     -0.079418000      7.990396000
C        3.885108000      0.351598000      9.315080000
H        4.869964000      0.617964000      9.687503000
C        2.799740000      0.454036000     10.175066000
H        2.948195000      0.791650000     11.195482000
C        1.525416000      0.126315000      9.728683000
H        0.673639000      0.206147000     10.395441000
C        1.355349000     -0.305661000      8.420616000
H        0.366033000     -0.567347000      8.060128000
C        2.451152000     -0.408474000      7.570785000
H        2.286791000     -0.755508000      6.555796000
N        5.746694000     -1.638280000      7.481934000
N        4.702568000     -0.749928000      5.564479000
B        5.062830000     -0.301106000      7.082677000
F        2.241129000      2.383369000      1.790852000

45
4c (4-Cl) GS
Cl       0.769997000      4.930755000     -5.048493000
N       -0.084933000      7.246866000      0.339760000
N        0.058120000      8.033552000      2.557642000
C       -0.936919000      8.678973000      1.861451000
C       -1.596186000      9.572646000      2.709489000
H       -2.420731000     10.219846000      2.450741000
C       -0.967350000      9.446535000      3.948551000
H       -1.204817000      9.984431000      4.854851000
C        0.044336000      8.483542000      3.815742000
H        0.734214000      8.115691000      4.561422000
C       -0.971946000      8.189958000      0.549149000
H       -1.648562000      8.526534000     -0.227067000
C        0.129065000      6.702144000     -0.945039000
C        0.446018000      5.353057000     -1.086441000
H        0.517422000      4.723143000     -0.209480000
C        0.643453000      4.807775000     -2.344081000
H        0.879411000      3.756521000     -2.451365000
C        0.527100000      5.616313000     -3.464476000
C        0.226885000      6.964321000     -3.341936000
H        0.158762000      7.592506000     -4.221099000
C        0.036915000      7.505021000     -2.081171000
H       -0.158101000      8.566510000     -1.984678000
C        0.549717000      5.505103000      2.296967000
C       -0.697106000      4.875949000      2.207001000
H       -1.493779000      5.343727000      1.634787000
C       -0.951551000      3.661206000      2.828643000
H       -1.928369000      3.198115000      2.734154000
C        0.043498000      3.040693000      3.575185000
H       -0.150578000      2.091995000      4.064544000
C        1.286334000      3.647469000      3.688912000
H        2.069885000      3.174716000      4.272177000
C        1.530725000      4.861799000      3.055677000
H        2.510301000      5.317514000      3.157391000
C        2.327803000      7.389189000      1.380145000
C        3.217469000      6.503583000      0.761510000
H        2.886022000      5.501978000      0.507293000
C        4.526393000      6.864036000      0.469930000
H        5.189462000      6.151113000     -0.009030000
C        4.988971000      8.133100000      0.796239000
H        6.012445000      8.417564000      0.575025000
C        4.128368000      9.031559000      1.411948000
H        4.476819000     10.025356000      1.674355000
C        2.818288000      8.660344000      1.693415000
H        2.166593000      9.382052000      2.175969000
B        0.798031000      6.976026000      1.678284000

45
4c (4-Cl) S1
Cl       0.645802000      4.906555000     -5.011384000
N       -0.030342000      7.310544000      0.316636000
N        0.133150000      8.011180000      2.536864000
C       -0.859153000      8.723428000      1.881911000
C       -1.454136000      9.631614000      2.798845000
H       -2.255218000     10.322240000      2.583669000
C       -0.796802000      9.434969000      3.999676000
H       -0.978927000      9.946190000      4.934747000
C        0.179334000      8.423751000      3.802534000
H        0.875813000      8.007112000      4.517103000
C       -0.955167000      8.324108000      0.560835000
H       -1.643566000      8.699796000     -0.173244000
C        0.113474000      6.773545000     -0.915967000
C        1.032370000      5.708905000     -1.127055000
H        1.605795000      5.336149000     -0.290987000
C        1.192917000      5.146306000     -2.368376000
H        1.895356000      4.334567000     -2.512068000
C        0.442239000      5.623135000     -3.447815000
C       -0.468962000      6.662914000     -3.278900000
H       -1.043418000      7.022956000     -4.123828000
C       -0.638589000      7.234046000     -2.038937000
H       -1.345622000      8.042903000     -1.936696000
C        0.531724000      5.474441000      2.195724000
C       -0.532214000      4.687514000      1.744642000
H       -1.143945000      5.035447000      0.917707000
C       -0.846767000      3.468659000      2.335351000
H       -1.681041000      2.884848000      1.959861000
C       -0.102442000      3.003836000      3.411721000
H       -0.347112000      2.055973000      3.879327000
C        0.955279000      3.769262000      3.887022000
H        1.540878000      3.421349000      4.731816000
C        1.263425000      4.982175000      3.283260000
H        2.094483000      5.561615000      3.674663000
C        2.395021000      7.347246000      1.397002000
C        3.426598000      6.409983000      1.304349000
H        3.202170000      5.353147000      1.415874000
C        4.747126000      6.789180000      1.087293000
H        5.523655000      6.033319000      1.026731000
C        5.073511000      8.131911000      0.955921000
H        6.102746000      8.432952000      0.791066000
C        4.067653000      9.087495000      1.043258000
H        4.308521000     10.141275000      0.946619000
C        2.753800000      8.693863000      1.259808000
H        1.986739000      9.460089000      1.329227000
B        0.833154000      6.958728000      1.622068000

45
4c (4-Cl) T1
Cl       0.655655000      4.884116000     -4.999251000
N       -0.032129000      7.327164000      0.304702000
N        0.137871000      8.016668000      2.544927000
C       -0.840017000      8.717237000      1.899328000
C       -1.445223000      9.623364000      2.832808000
H       -2.246740000     10.313158000      2.618972000
C       -0.796383000      9.419035000      4.036589000
H       -0.987364000      9.923209000      4.972703000
C        0.176864000      8.419270000      3.840035000
H        0.869765000      7.994832000      4.551056000
C       -0.959703000      8.347837000      0.569365000
H       -1.653167000      8.733424000     -0.151285000
C        0.115760000      6.777874000     -0.918019000
C        1.035149000      5.711601000     -1.118373000
H        1.605540000      5.342356000     -0.279119000
C        1.197613000      5.140406000     -2.354436000
H        1.898164000      4.326274000     -2.492609000
C        0.449322000      5.610934000     -3.439552000
C       -0.461957000      6.654057000     -3.279747000
H       -1.033316000      7.008933000     -4.128620000
C       -0.632043000      7.230702000     -2.043754000
H       -1.336935000      8.041693000     -1.942526000
C        0.521674000      5.483718000      2.184889000
C       -0.542510000      4.700374000      1.728199000
H       -1.154745000      5.050726000      0.902976000
C       -0.855379000      3.476155000      2.308883000
H       -1.688845000      2.894817000      1.927964000
C       -0.109372000      3.001564000      3.379557000
H       -0.352065000      2.048640000      3.837734000
C        0.947775000      3.763873000      3.861174000
H        1.535065000      3.408684000      4.701719000
C        1.253583000      4.982686000      3.268633000
H        2.083601000      5.559725000      3.665561000
C        2.391379000      7.356124000      1.389979000
C        3.422785000      6.417794000      1.307343000
H        3.198967000      5.361989000      1.428100000
C        4.743262000      6.795115000      1.087193000
H        5.519732000      6.038688000      1.034080000
C        5.069000000      8.136369000      0.940340000
H        6.097988000      8.435761000      0.771094000
C        4.062880000      9.092543000      1.017430000
H        4.303513000     10.145110000      0.908201000
C        2.749432000      8.701201000      1.239970000
H        1.981440000      9.466954000      1.303910000
B        0.832032000      6.971574000      1.629616000

45
4d (4-Br) GS
Br       2.206083000      6.118462000      2.279929000
N        6.774592000      2.282628000      8.202066000
N        5.260786000      3.145892000      6.614976000
C        5.729701000      1.414803000      7.983131000
C        5.859484000      0.305410000      8.822159000
H        5.192394000     -0.541580000      8.880045000
C        7.021311000      0.528688000      9.561735000
H        7.446067000     -0.118419000     10.315112000
C        7.554039000      1.760894000      9.153863000
H        8.440808000      2.267198000      9.506285000
C        4.867536000      1.964419000      7.026115000
H        3.961454000      1.499471000      6.657125000
C        4.578747000      3.834393000      5.589085000
C        4.031183000      3.139039000      4.512040000
H        4.171402000      2.067940000      4.425910000
C        3.326037000      3.811327000      3.527175000
H        2.903258000      3.266377000      2.692734000
C        3.186543000      5.186926000      3.617922000
C        3.747916000      5.899324000      4.665510000
H        3.635808000      6.974594000      4.723588000
C        4.444832000      5.219615000      5.650150000
H        4.867122000      5.764288000      6.484332000
C        6.493988000      4.865510000      8.274290000
C        5.343089000      5.038881000      9.052170000
H        4.526338000      4.326992000      8.966050000
C        5.206206000      6.102997000      9.932006000
H        4.297589000      6.211254000     10.515405000
C        6.234638000      7.029250000     10.066516000
H        6.133355000      7.863992000     10.752077000
C        7.391270000      6.874908000      9.315852000
H        8.202335000      7.589017000      9.415194000
C        7.513927000      5.806119000      8.433040000
H        8.426329000      5.706581000      7.854257000
C        7.809216000      3.642676000      6.191650000
C        7.936661000      4.755859000      5.352513000
H        7.273210000      5.604577000      5.482643000
C        8.899321000      4.815277000      4.353535000
H        8.969265000      5.694906000      3.721886000
C        9.775741000      3.753353000      4.166488000
H       10.533184000      3.797175000      3.390705000
C        9.673509000      2.637400000      4.985202000
H       10.352562000      1.801346000      4.851911000
C        8.700447000      2.587211000      5.977662000
H        8.641729000      1.701192000      6.602146000
B        6.661832000      3.569500000      7.323940000

45
4d (4-Br) S1
Br       2.176912000      6.094483000      2.348868000
N        6.821827000      2.333243000      8.145258000
N        5.294909000      3.094190000      6.553970000
C        5.807308000      1.404305000      7.971065000
C        6.039858000      0.302197000      8.837305000
H        5.421589000     -0.578052000      8.927559000
C        7.203721000      0.603194000      9.521401000
H        7.694681000     -0.001194000     10.271049000
C        7.661388000      1.867685000      9.068676000
H        8.536591000      2.420819000      9.379903000
C        4.902228000      1.842209000      7.021804000
H        4.020577000      1.325688000      6.690868000
C        4.595526000      3.738820000      5.594453000
C        3.430482000      3.174068000      4.992601000
H        3.081889000      2.192300000      5.274080000
C        2.727655000      3.871372000      4.037886000
H        1.843455000      3.432794000      3.591433000
C        3.156380000      5.137768000      3.650297000
C        4.298467000      5.717347000      4.209506000
H        4.622610000      6.702487000      3.897097000
C        5.005816000      5.030256000      5.163042000
H        5.885165000      5.477610000      5.602711000
C        6.399739000      4.897406000      8.200836000
C        5.126067000      5.387022000      8.505218000
H        4.252101000      4.931888000      8.049383000
C        4.935412000      6.441733000      9.390705000
H        3.931451000      6.796482000      9.600715000
C        6.026314000      7.035132000     10.011844000
H        5.882984000      7.856728000     10.705650000
C        7.303354000      6.560093000      9.739827000
H        8.164649000      7.009155000     10.224090000
C        7.480229000      5.510265000      8.847003000
H        8.489270000      5.159526000      8.650884000
C        7.849402000      3.717140000      6.172263000
C        8.444731000      4.922310000      5.792592000
H        8.117513000      5.849910000      6.253032000
C        9.461268000      4.974164000      4.844371000
H        9.904886000      5.928226000      4.578390000
C        9.911851000      3.807116000      4.243376000
H       10.707228000      3.841367000      3.506016000
C        9.335747000      2.592919000      4.598762000
H        9.680094000      1.672310000      4.138789000
C        8.322606000      2.556654000      5.547680000
H        7.892535000      1.594799000      5.812403000
B        6.644038000      3.602911000      7.256790000

45
4d (4-Br) T1
Br       2.191986000      6.104006000      2.346565000
N        6.831475000      2.330504000      8.151563000
N        5.287067000      3.080389000      6.548910000
C        5.831894000      1.416367000      7.981543000
C        6.068740000      0.310188000      8.864847000
H        5.451471000     -0.570054000      8.957291000
C        7.228482000      0.614287000      9.553120000
H        7.714638000      0.012404000     10.306667000
C        7.684001000      1.868583000      9.101205000
H        8.553780000      2.427892000      9.411262000
C        4.905579000      1.820271000      7.033420000
H        4.031786000      1.289644000      6.711482000
C        4.594076000      3.735420000      5.595298000
C        3.429512000      3.177927000      4.993624000
H        3.079658000      2.197433000      5.278936000
C        2.730408000      3.876037000      4.037683000
H        1.845240000      3.441963000      3.589257000
C        3.165683000      5.141591000      3.650872000
C        4.308931000      5.715928000      4.214370000
H        4.635378000      6.700826000      3.903956000
C        5.010941000      5.025575000      5.168695000
H        5.889053000      5.471072000      5.611929000
C        6.386845000      4.886885000      8.201435000
C        5.110833000      5.368544000      8.508662000
H        4.236744000      4.907823000      8.059376000
C        4.916675000      6.427535000      9.388387000
H        3.910954000      6.776110000      9.599960000
C        6.005580000      7.034655000      9.999257000
H        5.859122000      7.860913000     10.686811000
C        7.284916000      6.567408000      9.724634000
H        8.145212000      7.027608000     10.200061000
C        7.465438000      5.511958000      8.839503000
H        8.476339000      5.168220000      8.640896000
C        7.838994000      3.711021000      6.167375000
C        8.440171000      4.916403000      5.798042000
H        8.125530000      5.840644000      6.273377000
C        9.446929000      4.972446000      4.839749000
H        9.894928000      5.926424000      4.581189000
C        9.879986000      3.810038000      4.217345000
H       10.665943000      3.847934000      3.470182000
C        9.298795000      2.595760000      4.564021000
H        9.629443000      1.679039000      4.086697000
C        8.297950000      2.554549000      5.525668000
H        7.863279000      1.593178000      5.784596000
B        6.647400000      3.591609000      7.264923000

45
4e (4-I) GS
N        6.756931000      2.290493000      8.180451000
N        5.240695000      3.178695000      6.606027000
C        5.699798000      1.436962000      7.967191000
C        5.821380000      0.324213000      8.803355000
H        5.143760000     -0.514055000      8.865585000
C        6.992722000      0.529716000      9.532925000
H        7.415706000     -0.124977000     10.280842000
C        7.538135000      1.755726000      9.123408000
H        8.434450000      2.249384000      9.469682000
C        4.837998000      2.000200000      7.017741000
H        3.923315000      1.546849000      6.655689000
C        4.558323000      3.869796000      5.580189000
C        4.001775000      3.174257000      4.507870000
H        4.138491000      2.102408000      4.423235000
C        3.293142000      3.845686000      3.523979000
H        2.867932000      3.289168000      2.698239000
C        3.153836000      5.224684000      3.600794000
C        3.728995000      5.932959000      4.647465000
H        3.627367000      7.009191000      4.710066000
C        4.430253000      5.255656000      5.633090000
H        4.859155000      5.803998000      6.462083000
C        6.504584000      4.869755000      8.281685000
C        5.360119000      5.051702000      9.066734000
H        4.526113000      4.362229000      8.965561000
C        5.253768000      6.093415000      9.977309000
H        4.350579000      6.207944000     10.567918000
C        6.306806000      6.987489000     10.135555000
H        6.230249000      7.803089000     10.846937000
C        7.456830000      6.824800000      9.376581000
H        8.287157000      7.513564000      9.494488000
C        7.549063000      5.778792000      8.463554000
H        8.458136000      5.670218000      7.881092000
C        7.798592000      3.660727000      6.182134000
C        7.935452000      4.782441000      5.356283000
H        7.273600000      5.631693000      5.491483000
C        8.906466000      4.850186000      4.366099000
H        8.984247000      5.736572000      3.744941000
C        9.782183000      3.788323000      4.175297000
H       10.546839000      3.839031000      3.407064000
C        9.670344000      2.663765000      4.980732000
H       10.348983000      1.827802000      4.844644000
C        8.688592000      2.605158000      5.964057000
H        8.623101000      1.712897000      6.578903000
B        6.650449000      3.585157000      7.312714000
I        2.062376000      6.247934000      2.113667000

45
4e (4-I) S1
N        6.805075000      2.342165000      8.117876000
N        5.265756000      3.130442000      6.548395000
C        5.777184000      1.426192000      7.952660000
C        6.012944000      0.314505000      8.806204000
H        5.388561000     -0.561241000      8.898720000
C        7.190671000      0.597940000      9.474075000
H        7.687815000     -0.017942000     10.210270000
C        7.653523000      1.861169000      9.025114000
H        8.539426000      2.402379000      9.326986000
C        4.865894000      1.879367000      7.018878000
H        3.971256000      1.376515000      6.701746000
C        4.565294000      3.778353000      5.592011000
C        3.397403000      3.219411000      4.989454000
H        3.043403000      2.240111000      5.273405000
C        2.699162000      3.915159000      4.029449000
H        1.815704000      3.467702000      3.589874000
C        3.128118000      5.180234000      3.626924000
C        4.273606000      5.752232000      4.195912000
H        4.609177000      6.735296000      3.888559000
C        4.976327000      5.068381000      5.156120000
H        5.854480000      5.517351000      5.597330000
C        6.404626000      4.904201000      8.206572000
C        5.137801000      5.391176000      8.541390000
H        4.255601000      4.946078000      8.091257000
C        4.964753000      6.426506000      9.453258000
H        3.965294000      6.777620000      9.689571000
C        6.067482000      7.003103000     10.069374000
H        5.937915000      7.808447000     10.784622000
C        7.338737000      6.532672000      9.763852000
H        8.209476000      6.970318000     10.241757000
C        7.497753000      5.501764000      8.846011000
H        8.502837000      5.156696000      8.621247000
C        7.829908000      3.736312000      6.155129000
C        8.422812000      4.942410000      5.774587000
H        8.089569000      5.870040000      6.230674000
C        9.447438000      4.994722000      4.835147000
H        9.889040000      5.949598000      4.568642000
C        9.909634000      3.826859000      4.244538000
H       10.712248000      3.861224000      3.515031000
C        9.337340000      2.611492000      4.601973000
H        9.691097000      1.690099000      4.150703000
C        8.315941000      2.574929000      5.542051000
H        7.887845000      1.612476000      5.807512000
B        6.627226000      3.620874000      7.242238000
I        2.061404000      6.230834000      2.168995000

45
4e (4-I) T1
N        6.815922000      2.340370000      8.128639000
N        5.260176000      3.110854000      6.543726000
C        5.809091000      1.433399000      7.962667000
C        6.048531000      0.320581000      8.836824000
H        5.427706000     -0.557022000      8.930557000
C        7.217363000      0.613688000      9.515077000
H        7.708014000      0.004215000     10.259686000
C        7.675051000      1.868265000      9.066791000
H        8.551196000      2.420775000      9.371233000
C        4.876933000      1.849528000      7.025588000
H        3.995266000      1.327173000      6.711517000
C        4.564273000      3.770540000      5.594562000
C        3.400775000      3.215714000      4.987770000
H        3.049774000      2.234510000      5.270074000
C        2.706356000      3.912922000      4.026622000
H        1.825886000      3.467389000      3.579663000
C        3.136361000      5.181272000      3.631489000
C        4.277519000      5.751450000      4.211434000
H        4.612334000      6.736387000      3.909643000
C        4.976621000      5.063163000      5.170893000
H        5.850794000      5.512201000      5.619054000
C        6.389875000      4.894638000      8.206560000
C        5.120173000      5.371788000      8.544905000
H        4.237985000      4.919322000      8.102879000
C        4.943100000      6.413519000      9.448726000
H        3.941742000      6.758267000      9.685940000
C        6.043536000      7.007478000     10.051972000
H        5.910345000      7.819774000     10.758567000
C        7.317320000      6.545465000      9.744519000
H        8.186608000      6.995743000     10.213158000
C        7.480661000      5.506922000      8.836357000
H        8.487400000      5.165735000      8.613423000
C        7.818770000      3.728544000      6.151418000
C        8.415432000      4.934907000      5.778013000
H        8.095815000      5.859770000      6.248837000
C        9.425392000      4.990952000      4.823150000
H        9.869789000      5.945730000      4.561352000
C        9.866744000      3.827375000      4.208685000
H       10.655675000      3.865187000      3.464651000
C        9.290432000      2.612071000      4.559705000
H        9.628158000      1.694293000      4.089359000
C        8.285868000      2.571045000      5.517512000
H        7.856347000      1.608752000      5.781384000
B        6.631012000      3.608675000      7.252421000
I        2.073884000      6.239540000      2.167521000

45
4f (3-Br) GS
N        6.738256000      2.282711000      8.169040000
N        5.272434000      3.175177000      6.555547000
C        5.696515000      1.422304000      7.907745000
C        5.800138000      0.298601000      8.731585000
H        5.128825000     -0.546568000      8.758421000
C        6.944465000      0.503919000      9.502545000
H        7.348725000     -0.158258000     10.254141000
C        7.491228000      1.741787000      9.130824000
H        8.371675000      2.237508000      9.513102000
C        4.864942000      1.987909000      6.933318000
H        3.972519000      1.528439000      6.525369000
C        4.646689000      3.875002000      5.502262000
C        4.204394000      3.182760000      4.375950000
H        4.368600000      2.116590000      4.284018000
C        3.585723000      3.886949000      3.358648000
C        3.407657000      5.259277000      3.417521000
C        3.867539000      5.934821000      4.540242000
H        3.736196000      7.008361000      4.606234000
C        4.483692000      5.256054000      5.578871000
H        4.824984000      5.786832000      6.457410000
C        6.471685000      4.866812000      8.266024000
C        5.310637000      5.021067000      9.032981000
H        4.502631000      4.301335000      8.931776000
C        5.154102000      6.074585000      9.922322000
H        4.239109000      6.167287000     10.498300000
C        6.171650000      7.010013000     10.076168000
H        6.055137000      7.836351000     10.769400000
C        7.337224000      6.875496000      9.335422000
H        8.139493000      7.597099000      9.450054000
C        7.480216000      5.816231000      8.443990000
H        8.399363000      5.731282000      7.873758000
C        7.826506000      3.658094000      6.197487000
C        7.969591000      4.775042000      5.365858000
H        7.308702000      5.626150000      5.492784000
C        8.941956000      4.832990000      4.376311000
H        9.023201000      5.714870000      3.749211000
C        9.812682000      3.765913000      4.191909000
H       10.576847000      3.808100000      3.422665000
C        9.695815000      2.646687000      5.004313000
H       10.370293000      1.806702000      4.872681000
C        8.713076000      2.597940000      5.987327000
H        8.641994000      1.708824000      6.606157000
B        6.658098000      3.582114000      7.306979000
H        2.926344000      5.790003000      2.606059000
Br       2.989598000      2.934009000      1.822385000

45
4f (3-Br) S1
N        6.835806000      2.314338000      8.076637000
N        5.583379000      3.059556000      6.253498000
C        5.918143000      1.349812000      7.698694000
C        6.036089000      0.233133000      8.568736000
H        5.452291000     -0.673535000      8.524537000
C        7.038519000      0.562326000      9.464384000
H        7.408916000     -0.042207000     10.280217000
C        7.510468000      1.859267000      9.132937000
H        8.284074000      2.442254000      9.613330000
C        5.178180000      1.780522000      6.604841000
H        4.396814000      1.236321000      6.107377000
C        5.043473000      3.712276000      5.195955000
C        4.060466000      3.102999000      4.363763000
H        3.724100000      2.093247000      4.538783000
C        3.541574000      3.819595000      3.312060000
C        3.936936000      5.122083000      3.020416000
C        4.901374000      5.719534000      3.836073000
H        5.220160000      6.734116000      3.627260000
C        5.447510000      5.042057000      4.899819000
H        6.184275000      5.518655000      5.528340000
C        6.310067000      4.857657000      8.107496000
C        4.975131000      5.253080000      8.237943000
H        4.206551000      4.751957000      7.657491000
C        4.592094000      6.272297000      9.101938000
H        3.546558000      6.553672000      9.175904000
C        5.543765000      6.924359000      9.874788000
H        5.249558000      7.719884000     10.551356000
C        6.875911000      6.543000000      9.776018000
H        7.628850000      7.038997000     10.379860000
C        7.246389000      5.526244000      8.904239000
H        8.294444000      5.247793000      8.845090000
C        8.131049000      3.778713000      6.330512000
C        8.711969000      5.014783000      6.037046000
H        8.265825000      5.924374000      6.428351000
C        9.862371000      5.120778000      5.262578000
H       10.288384000      6.097822000      5.058742000
C       10.467619000      3.979282000      4.755197000
H       11.366446000      4.056339000      4.152439000
C        9.911009000      2.735498000      5.029463000
H       10.374678000      1.834354000      4.641264000
C        8.762238000      2.645168000      5.804272000
H        8.348664000      1.661106000      6.006399000
B        6.767119000      3.599461000      7.195615000
H        3.504557000      5.655785000      2.183079000
Br       2.226132000      3.000233000      2.208321000

45
4f (3-Br) T1
N        6.837113000      2.302950000      8.074016000
N        5.565847000      3.040084000      6.237165000
C        5.941303000      1.355474000      7.706988000
C        6.077701000      0.227644000      8.599394000
H        5.504960000     -0.683353000      8.562205000
C        7.079049000      0.566467000      9.493697000
H        7.451519000     -0.035415000     10.307942000
C        7.538056000      1.846823000      9.166103000
H        8.300694000      2.442234000      9.635932000
C        5.178303000      1.754829000      6.612930000
H        4.399844000      1.195211000      6.127848000
C        5.022809000      3.698652000      5.180131000
C        4.040535000      3.097376000      4.352983000
H        3.698634000      2.090024000      4.529180000
C        3.518735000      3.810669000      3.299120000
C        3.917260000      5.109313000      3.004637000
C        4.885153000      5.700843000      3.819800000
H        5.206823000      6.713681000      3.609479000
C        5.430134000      5.021865000      4.882912000
H        6.168717000      5.498614000      5.507744000
C        6.298818000      4.842915000      8.093708000
C        4.974585000      5.280007000      8.184046000
H        4.210284000      4.810383000      7.573450000
C        4.599434000      6.311120000      9.037605000
H        3.562274000      6.626904000      9.079746000
C        5.547656000      6.933202000      9.838050000
H        5.259278000      7.737982000     10.505617000
C        6.870178000      6.512416000      9.775575000
H        7.621478000      6.988606000     10.396785000
C        7.233119000      5.483765000      8.915717000
H        8.274633000      5.178127000      8.880960000
C        8.119385000      3.770503000      6.326368000
C        8.693772000      5.012305000      6.046651000
H        8.235106000      5.916218000      6.435755000
C        9.853147000      5.129841000      5.288254000
H       10.274443000      6.110638000      5.094243000
C       10.473331000      3.994981000      4.784331000
H       11.379512000      4.081361000      4.194496000
C        9.922510000      2.746193000      5.045901000
H       10.398208000      1.850963000      4.659175000
C        8.765721000      2.644067000      5.806948000
H        8.356040000      1.657492000      6.003933000
B        6.758127000      3.581046000      7.191412000
H        3.487443000      5.644668000      2.169772000
Br       2.198858000      2.984872000      2.204485000

45
4g (2-Br) GS
Br       3.564852000      0.391074000      7.263621000
N        5.765482000     -0.093724000      3.156481000
N        4.707871000      1.501572000      4.522807000
C        4.410082000     -0.319141000      3.232277000
C        4.070762000     -1.405502000      2.423299000
H        3.083967000     -1.818113000      2.276166000
C        5.268508000     -1.835399000      1.850947000
H        5.401504000     -2.660207000      1.166095000
C        6.289494000     -0.998367000      2.323707000
H        7.345160000     -1.019794000      2.094869000
C        3.829121000      0.644108000      4.069835000
H        2.778271000      0.706900000      4.324189000
C        4.366910000      2.498734000      5.465876000
C        3.841557000      2.192948000      6.723933000
C        3.531183000      3.195005000      7.630602000
H        3.125891000      2.931976000      8.599509000
C        3.752910000      4.521035000      7.294140000
H        3.512022000      5.299987000      8.007960000
C        4.283960000      4.841195000      6.052716000
H        4.458838000      5.875593000      5.782436000
C        4.587515000      3.837351000      5.148762000
H        4.997909000      4.074576000      4.175479000
C        7.101270000      0.728621000      5.284291000
C        7.459364000     -0.596247000      5.544972000
H        7.139164000     -1.381769000      4.867515000
C        8.221754000     -0.945797000      6.654151000
H        8.487468000     -1.984722000      6.822029000
C        8.638354000      0.031230000      7.547488000
H        9.230774000     -0.236533000      8.416232000
C        8.289355000      1.356446000      7.316836000
H        8.609397000      2.130330000      8.007170000
C        7.536880000      1.694102000      6.200086000
H        7.287198000      2.738338000      6.038244000
C        6.797916000      2.293640000      3.048132000
C        8.119223000      2.735300000      3.132302000
H        8.767696000      2.331618000      3.902725000
C        8.631352000      3.682037000      2.249727000
H        9.663574000      4.003882000      2.342560000
C        7.825618000      4.213777000      1.253605000
H        8.220640000      4.953734000      0.565417000
C        6.506946000      3.785033000      1.142430000
H        5.867808000      4.189255000      0.364109000
C        6.010531000      2.837340000      2.025687000
H        4.979389000      2.511711000      1.913212000
B        6.204805000      1.137884000      4.008630000

45
4g (2-Br) S1
Br       2.841290000      0.385132000      6.990490000
N        5.971849000     -0.104032000      3.329886000
N        4.895617000      1.439741000      4.710863000
C        4.606815000     -0.347137000      3.347613000
C        4.328766000     -1.468496000      2.525662000
H        3.357093000     -1.902155000      2.345704000
C        5.555574000     -1.881947000      2.027854000
H        5.741782000     -2.709683000      1.358045000
C        6.549168000     -1.013546000      2.541019000
H        7.614234000     -1.017904000      2.355370000
C        3.958037000      0.572160000      4.162565000
H        2.897762000      0.724776000      4.263454000
C        4.597039000      2.308113000      5.707174000
C        3.581064000      2.098685000      6.695309000
C        3.242457000      3.090135000      7.597981000
H        2.468118000      2.896290000      8.330355000
C        3.922752000      4.298197000      7.598337000
H        3.646539000      5.071017000      8.306319000
C        4.987082000      4.495236000      6.707572000
H        5.537440000      5.428748000      6.719355000
C        5.324667000      3.525684000      5.799487000
H        6.110199000      3.696872000      5.076408000
C        7.417923000      0.919662000      5.288566000
C        7.428313000     -0.320912000      5.937225000
H        6.758089000     -1.104925000      5.597090000
C        8.277643000     -0.586210000      7.004009000
H        8.263090000     -1.562238000      7.478465000
C        9.145817000      0.397380000      7.462241000
H        9.812307000      0.196184000      8.294547000
C        9.154916000      1.638777000      6.840273000
H        9.831018000      2.414342000      7.185882000
C        8.302820000      1.888567000      5.770346000
H        8.341604000      2.862800000      5.293654000
C        6.782522000      2.330362000      3.006306000
C        8.103335000      2.454457000      2.562565000
H        8.877877000      1.842077000      3.014148000
C        8.456501000      3.340988000      1.551824000
H        9.490848000      3.411489000      1.231089000
C        7.487813000      4.136218000      0.952837000
H        7.758875000      4.831115000      0.164877000
C        6.167275000      4.029816000      1.370717000
H        5.399762000      4.640474000      0.906329000
C        5.827042000      3.136998000      2.379535000
H        4.785994000      3.065102000      2.680973000
B        6.368395000      1.198884000      4.089958000

45
4g (2-Br) T1
Br       2.853189000      0.408658000      7.086175000
N        5.954280000     -0.095095000      3.280501000
N        4.878638000      1.421855000      4.701986000
C        4.621979000     -0.341326000      3.321733000
C        4.327497000     -1.442843000      2.427625000
H        3.354050000     -1.877087000      2.260121000
C        5.530650000     -1.796413000      1.851721000
H        5.699842000     -2.580090000      1.128042000
C        6.526895000     -0.950536000      2.374388000
H        7.583097000     -0.917720000      2.152566000
C        3.950936000      0.536530000      4.167127000
H        2.894488000      0.607809000      4.340257000
C        4.583071000      2.317028000      5.701181000
C        3.641356000      2.103922000      6.740529000
C        3.364834000      3.095159000      7.665684000
H        2.646695000      2.895187000      8.451112000
C        4.023173000      4.316164000      7.613882000
H        3.791764000      5.082218000      8.344441000
C        4.997919000      4.528851000      6.641603000
H        5.534944000      5.469020000      6.601097000
C        5.275328000      3.549008000      5.716027000
H        6.005785000      3.725807000      4.938691000
C        7.387390000      0.881599000      5.276861000
C        7.420628000     -0.380410000      5.880423000
H        6.776227000     -1.168400000      5.502012000
C        8.256307000     -0.659541000      6.954237000
H        8.257983000     -1.650569000      7.396744000
C        9.086768000      0.330975000      7.464100000
H        9.740455000      0.119740000      8.304053000
C        9.071441000      1.593740000      6.887259000
H        9.714710000      2.376274000      7.276702000
C        8.232863000      1.858183000      5.810441000
H        8.245168000      2.852089000      5.375049000
C        6.778169000      2.325359000      3.004694000
C        8.109674000      2.470931000      2.603839000
H        8.880583000      1.880106000      3.088815000
C        8.478412000      3.356584000      1.597216000
H        9.521531000      3.446889000      1.311844000
C        7.514656000      4.126070000      0.959055000
H        7.797871000      4.821074000      0.175502000
C        6.183084000      3.995922000      1.333493000
H        5.419600000      4.589335000      0.840953000
C        5.826717000      3.105455000      2.338367000
H        4.778045000      3.017751000      2.607236000
B        6.348598000      1.184141000      4.075587000

45
4h (2-I) GS
N        5.989477000      2.520113000      7.634932000
N        4.874774000      3.381451000      5.751794000
C        6.029303000      1.635284000      6.582158000
C        6.683137000      0.466827000      6.977954000
H        6.868973000     -0.406147000      6.370151000
C        7.037067000      0.668865000      8.312679000
H        7.563770000     -0.020980000      8.955729000
C        6.587397000      1.944695000      8.682581000
H        6.672874000      2.444802000      9.636331000
C        5.372859000      2.201920000      5.479920000
H        5.264527000      1.742037000      4.505339000
C        4.285703000      4.194750000      4.754561000
C        2.972748000      4.626030000      4.937760000
H        2.446361000      4.307266000      5.828641000
C        2.352110000      5.434761000      4.001675000
H        1.329253000      5.753953000      4.162929000
C        3.039559000      5.825793000      2.862016000
C        4.349181000      5.412973000      2.667127000
H        4.889016000      5.728849000      1.783487000
C        4.977194000      4.608447000      3.610147000
I        7.002301000      4.109342000      3.267478000
C        3.863618000      3.899869000      8.182839000
C        2.873010000      2.915947000      8.076620000
H        2.974347000      2.131846000      7.330742000
C        1.757636000      2.905210000      8.901907000
H        1.007185000      2.129520000      8.789975000
C        1.604717000      3.886295000      9.875832000
H        0.736203000      3.881971000     10.525934000
C        2.577280000      4.866753000     10.010742000
H        2.473118000      5.633741000     10.771357000
C        3.688576000      4.869123000      9.172472000
H        4.437292000      5.644347000      9.297045000
C        6.130291000      5.136618000      7.247889000
C        5.586362000      6.392496000      6.953489000
H        4.519132000      6.486058000      6.777415000
C        6.375016000      7.532697000      6.882356000
H        5.921080000      8.490726000      6.650452000
C        7.742849000      7.449267000      7.113411000
H        8.362333000      8.338680000      7.063133000
C        8.307428000      6.216487000      7.410257000
H        9.374524000      6.136953000      7.591735000
C        7.508200000      5.080334000      7.470051000
H        7.975450000      4.126609000      7.694727000
B        5.202717000      3.821128000      7.279711000
H        2.563236000      6.457980000      2.121641000

45
4g (2-I) S1
N        5.988578000      2.450689000      7.260250000
N        4.470206000      3.190565000      5.615320000
C        5.828871000      1.473667000      6.290265000
C        6.557284000      0.339001000      6.676337000
H        6.622204000     -0.591878000      6.134892000
C        7.152106000      0.656226000      7.912170000
H        7.786475000      0.014865000      8.507279000
C        6.776423000      1.947389000      8.251178000
H        7.016712000      2.514007000      9.137988000
C        4.971955000      1.918037000      5.288416000
H        4.569931000      1.349380000      4.465942000
C        4.116864000      4.067812000      4.589993000
C        2.790292000      4.480898000      4.439861000
H        2.061225000      4.070615000      5.127528000
C        2.401576000      5.362374000      3.441029000
H        1.356759000      5.639036000      3.352759000
C        3.332040000      5.881990000      2.550047000
C        4.666629000      5.529676000      2.679421000
H        5.412018000      5.949772000      2.014785000
C        5.027427000      4.636940000      3.680857000
I        7.072557000      4.200527000      3.886978000
C        3.947776000      3.849569000      8.163257000
C        2.665363000      3.312878000      8.023735000
H        2.416573000      2.788458000      7.106993000
C        1.713865000      3.409006000      9.034283000
H        0.728715000      2.975766000      8.891899000
C        2.026631000      4.045122000     10.228742000
H        1.289523000      4.118015000     11.021853000
C        3.299195000      4.576876000     10.401197000
H        3.562029000      5.062994000     11.335694000
C        4.235771000      4.478637000      9.379829000
H        5.225788000      4.896271000      9.546164000
C        5.921166000      5.063272000      6.822725000
C        5.289786000      6.304378000      6.753239000
H        4.211535000      6.350790000      6.865652000
C        5.997986000      7.484606000      6.560565000
H        5.464734000      8.428775000      6.506018000
C        7.396372000      7.476249000      6.448615000
H        7.938618000      8.406639000      6.319759000
C        8.065089000      6.275896000      6.521225000
H        9.148020000      6.241557000      6.464264000
C        7.336664000      5.081056000      6.697983000
H        7.871181000      4.148145000      6.849249000
B        5.078959000      3.675246000      7.006879000
H        3.027794000      6.563685000      1.764500000

45
4g (2-I) T1
N        6.096451000      2.797742000      7.744002000
N        5.064231000      3.650139000      5.826411000
C        6.175619000      1.905415000      6.721266000
C        6.864598000      0.725628000      7.186997000
H        7.093151000     -0.147470000      6.595519000
C        7.155833000      0.957763000      8.515305000
H        7.668227000      0.292264000      9.194306000
C        6.663926000      2.236082000      8.851203000
H        6.692691000      2.751356000      9.799553000
C        5.565596000      2.380448000      5.564728000
H        5.393290000      1.856620000      4.643962000
C        4.612695000      4.493662000      4.845208000
C        3.591101000      5.408918000      5.192292000
H        3.239996000      5.409477000      6.215286000
C        3.003698000      6.228427000      4.258343000
H        2.201420000      6.893175000      4.557361000
C        3.431779000      6.190344000      2.932842000
C        4.486391000      5.358892000      2.576558000
H        4.864420000      5.383455000      1.561763000
C        5.090128000      4.526303000      3.506220000
I        6.893141000      3.623208000      2.864347000
C        3.800165000      3.865214000      8.203094000
C        2.676718000      3.227222000      7.668924000
H        2.688729000      2.893166000      6.635733000
C        1.532185000      3.001209000      8.425656000
H        0.676557000      2.507318000      7.976328000
C        1.484801000      3.401803000      9.754236000
H        0.594587000      3.226303000     10.349287000
C        2.591004000      4.029408000     10.313781000
H        2.568858000      4.344398000     11.352146000
C        3.726175000      4.255290000      9.545337000
H        4.576464000      4.750434000     10.005405000
C        5.968507000      5.433892000      7.548477000
C        5.332952000      6.611945000      7.947970000
H        4.280022000      6.588557000      8.210394000
C        6.013596000      7.822060000      8.027105000
H        5.489241000      8.718085000      8.342991000
C        7.362388000      7.883531000      7.704377000
H        7.898949000      8.824609000      7.766541000
C        8.019680000      6.726799000      7.301547000
H        9.073650000      6.762797000      7.045375000
C        7.327706000      5.525102000      7.228226000
H        7.860058000      4.633560000      6.909413000
B        5.196783000      4.023232000      7.391629000
H        2.970095000      6.823184000      2.183922000
