152
[(ArBIG-bian)Al(mu-H)2Cr(CO)4]- anion B3LYP/6-31G(d)
Al      0.235100   -0.120600   -1.078600
H       0.616000   -1.312700   -2.215200
H       0.790400    1.114000   -2.106000
O       4.117400   -0.343500   -2.143500
O       2.448800    2.146200   -4.916200
O      -1.336100    0.194500   -4.750700
O       2.008400   -2.399700   -5.058000
N       1.084900   -0.227800    0.574800
N      -1.412400    0.010200   -0.228200
C       0.125200   -0.176600    1.574000
C      -1.189800   -0.055900    1.157000
C      -2.065700   -0.018900    2.326200
C      -1.190800   -0.118800    3.456000
C       0.168800   -0.217700    3.037600
C       1.141100   -0.318200    4.009000
H       2.191200   -0.401100    3.752600
C       0.743200   -0.319500    5.379900
H       1.518000   -0.402200    6.138100
C      -0.578300   -0.222200    5.773100
H      -0.840700   -0.227000    6.828500
C      -1.607800   -0.116500    4.784700
C      -3.017100   -0.006200    5.011000
H      -3.404400    0.000900    6.027100
C      -3.877000    0.092800    3.932400
H      -4.946000    0.179500    4.112200
C      -3.423300    0.089800    2.576800
H      -4.145200    0.180000    1.771300
C       2.472700   -0.294600    0.852400
C       3.226000    0.893300    0.967600
C       4.605800    0.805900    1.167900
H       5.188300    1.721600    1.234700
C       5.260800   -0.427600    1.243500
C       4.499400   -1.592900    1.112200
H       4.998900   -2.558900    1.132200
C       3.116200   -1.547500    0.922400
C       2.511500    2.242200    0.867900
H       1.621200    2.058700    0.261100
C       3.332600    3.271900    0.093400
C       3.334800    3.184600   -1.307300
H       2.730100    2.424300   -1.790400
C       4.081400    4.070600   -2.081300
H       4.054400    3.983500   -3.164500
C       4.843800    5.067700   -1.464200
H       5.426000    5.763100   -2.063300
C       4.844500    5.167400   -0.071600
H       5.427800    5.943100    0.418600
C       4.091900    4.277100    0.701800
H       4.089600    4.373600    1.783500
C       1.992800    2.727700    2.219600
C       2.769600    2.677500    3.384100
H       3.772100    2.261500    3.340500
C       2.259500    3.126900    4.604000
H       2.876700    3.072300    5.497200
C       0.958100    3.627500    4.682300
H       0.557100    3.964100    5.634700
C       0.171500    3.677500    3.529500
H      -0.847900    4.051700    3.570600
C       0.689700    3.232500    2.313500
H       0.061800    3.256400    1.428400
C       6.761400   -0.498400    1.406700
H       7.064900   -1.406600    1.939000
H       7.146700    0.366000    1.958500
H       7.263200   -0.510900    0.430100
C       2.276900   -2.820900    0.809600
C       2.944600   -3.878800   -0.066700
C       2.876000   -3.700400   -1.458300
H       2.331900   -2.850700   -1.857200
C       3.472800   -4.608000   -2.330500
H       3.393700   -4.446100   -3.402700
C       4.155100   -5.719400   -1.824400
H       4.621100   -6.431900   -2.500100
C       4.224500   -5.910400   -0.443600
H       4.744900   -6.775100   -0.038900
C       3.620800   -4.997900    0.429300
H       3.668100   -5.169900    1.500200
C      -2.722600    0.287500   -0.697600
C      -3.130500    1.618400   -0.909000
C      -4.420000    1.867300   -1.393000
H      -4.736600    2.896800   -1.542700
C      -5.312800    0.829600   -1.667400
C      -4.904300   -0.485300   -1.406100
H      -5.605400   -1.298500   -1.571700
C      -3.630300   -0.772500   -0.913300
C      -2.173200    2.762000   -0.579800
C      -1.412100    3.311600   -1.787000
C      -0.278900    4.109000   -1.556600
H       0.023700    4.327100   -0.535500
C       0.469700    4.618500   -2.614700
H       1.357700    5.208800   -2.409900
C       0.096400    4.340600   -3.933400
H       0.689700    4.719000   -4.760800
C      -1.027100    3.551700   -4.174800
H      -1.317700    3.311800   -5.194100
C      -1.776100    3.042300   -3.109100
H      -2.630600    2.406900   -3.313800
C      -6.686200    1.110300   -2.231900
H      -7.007000    2.134800   -2.015600
H      -7.435600    0.423900   -1.821600
H      -6.698600    0.986800   -3.323200
C      -3.188000   -2.194800   -0.559600
H      -2.614100   -2.104600    0.368600
C      -2.231100   -2.804700   -1.580700
C      -2.248000   -2.455800   -2.934400
H      -2.931800   -1.687800   -3.282400
C      -1.362400   -3.055600   -3.834600
H      -1.371800   -2.749700   -4.876800
C      -0.446300   -4.010000   -3.394300
H       0.266700   -4.444400   -4.088400
C      -0.425700   -4.371800   -2.044500
H       0.297100   -5.098000   -1.685000
C      -1.316000   -3.777900   -1.151800
H      -1.306600   -4.072900   -0.105800
C      -4.364500   -3.114600   -0.239500
C      -4.943700   -3.954900   -1.198200
H      -4.528500   -3.986000   -2.201500
C      -6.041500   -4.756900   -0.874300
H      -6.477400   -5.403300   -1.631900
C      -6.573500   -4.733400    0.416500
H      -7.424500   -5.360400    0.669700
C      -5.999600   -3.901100    1.382100
H      -6.401800   -3.878700    2.391900
C      -4.905400   -3.100100    1.054600
H      -4.463700   -2.450000    1.806800
C       3.013900   -0.252400   -2.494900
C       1.992700    1.271000   -4.289300
C      -0.347200    0.089700   -4.149100
C       1.738700   -1.486000   -4.379200
H       1.370800   -2.529500    0.273300
C       2.677700   -3.472600    3.262900
H       3.737000   -3.268900    3.135500
C       2.199800   -3.873000    4.512100
H       2.895300   -3.999700    5.338100
C       0.833800   -4.090600    4.707200
H       0.460300   -4.385500    5.684300
C      -0.048600   -3.907800    3.641200
H      -1.116800   -4.050200    3.782600
C       0.436700   -3.517200    2.393100
H      -0.258800   -3.337500    1.579400
H      -1.414100    2.328500    0.075800
C      -3.349900    5.031100   -0.323900
H      -3.212500    5.207500   -1.387000
C      -4.158700    5.776700    1.835200
H      -4.656200    6.522900    2.448900
C      -3.672600    4.599300    2.412300
H      -3.791600    4.422100    3.478400
C      -3.030600    3.645400    1.622500
H      -2.661100    2.728800    2.074600
C      -3.996200    5.987600    0.464600
H      -4.367900    6.900500    0.005800
Cr      1.303600   -0.091900   -3.264900
C       1.803200   -3.296300    2.181400
C      -2.861400    3.849300    0.244400
152
[(ArBIG-bian)Al(mu-H)2Cr(CO)4]- anion B3LYP/DGDZVP
Al      0.228700   -0.120800   -1.084300
H       0.599900   -1.307500   -2.234100
H       0.770800    1.120100   -2.115200
O       4.090200   -0.330100   -2.135900
O       2.421800    2.220800   -4.871500
O      -1.389600    0.212300   -4.741500
O       1.971400   -2.436300   -5.037900
N       1.089400   -0.229100    0.564800
N      -1.413400    0.003600   -0.223200
C       0.135000   -0.183300    1.569900
C      -1.183200   -0.065800    1.160300
C      -2.053200   -0.035100    2.333900
C      -1.172100   -0.134100    3.459200
C       0.186000   -0.227200    3.033600
C       1.163400   -0.326600    4.000200
H       2.212500   -0.405300    3.738700
C       0.772200   -0.332500    5.373400
H       1.551100   -0.414200    6.127600
C      -0.548000   -0.241000    5.773500
H      -0.805200   -0.249200    6.830200
C      -1.582800   -0.136700    4.790200
C      -2.991800   -0.032700    5.023600
H      -3.374100   -0.029600    6.041600
C      -3.857600    0.065200    3.949200
H      -4.926000    0.146900    4.134600
C      -3.410400    0.067400    2.591200
H      -4.136500    0.156400    1.789300
C       2.479600   -0.289500    0.832800
C       3.228800    0.902000    0.943500
C       4.610600    0.821000    1.133800
H       5.189000    1.739400    1.198300
C       5.272300   -0.409500    1.203200
C       4.515600   -1.578500    1.075300
H       5.019800   -2.542100    1.090200
C       3.130600   -1.539500    0.894800
C       2.508700    2.248700    0.853000
H       1.620300    2.067900    0.242200
C       3.326300    3.292200    0.091900
C       3.348200    3.211900   -1.309500
H       2.768400    2.440300   -1.804600
C       4.085800    4.116000   -2.071300
H       4.072700    4.032100   -3.155000
C       4.821700    5.125200   -1.440800
H       5.396900    5.834800   -2.029900
C       4.805200    5.217000   -0.047500
H       5.368200    6.000900    0.453300
C       4.060400    4.308700    0.713200
H       4.044400    4.400200    1.795100
C       1.987900    2.718400    2.209400
C       2.768000    2.662600    3.371800
H       3.772700    2.252400    3.321900
C       2.258900    3.099900    4.596700
H       2.878700    3.041500    5.487900
C       0.955000    3.593600    4.682300
H       0.554900    3.920800    5.638200
C       0.164700    3.648000    3.531900
H      -0.856300    4.016900    3.578400
C       0.682200    3.215600    2.310600
H       0.052100    3.243600    1.427400
C       6.774700   -0.473100    1.355100
H       7.086900   -1.380900    1.883100
H       7.159800    0.392200    1.905800
H       7.269100   -0.480900    0.374500
C       2.298700   -2.818200    0.783300
C       2.974900   -3.877300   -0.086100
C       2.922600   -3.700600   -1.479100
H       2.389200   -2.847800   -1.885500
C       3.525100   -4.610800   -2.344800
H       3.458500   -4.447400   -3.417500
C       4.198100   -5.724600   -1.830600
H       4.668800   -6.439400   -2.500600
C       4.252400   -5.914100   -0.448600
H       4.765700   -6.780000   -0.037600
C       3.642500   -4.998600    0.417500
H       3.678400   -5.170200    1.488800
C      -2.725600    0.279700   -0.687500
C      -3.135800    1.610400   -0.898400
C      -4.426800    1.857700   -1.380300
H      -4.745300    2.886800   -1.528700
C      -5.318700    0.818600   -1.653800
C      -4.908000   -0.496200   -1.393000
H      -5.608200   -1.310200   -1.557600
C      -3.632600   -0.781600   -0.902500
C      -2.181100    2.755900   -0.567800
C      -1.427500    3.317000   -1.774700
C      -0.295900    4.117000   -1.543200
H       0.009800    4.329500   -0.521900
C       0.447400    4.635900   -2.601000
H       1.334900    5.227000   -2.395800
C       0.070300    4.364300   -3.920300
H       0.660800    4.747700   -4.747300
C      -1.052200    3.573700   -4.162800
H      -1.344900    3.337900   -5.182400
C      -1.796000    3.055200   -3.097300
H      -2.648700    2.417900   -3.303000
C      -6.693500    1.097400   -2.216300
H      -7.015000    2.121900   -2.000300
H      -7.441500    0.410600   -1.804100
H      -6.707600    0.972900   -3.307500
C      -3.187300   -2.203600   -0.551000
H      -2.612000   -2.113500    0.376300
C      -2.231400   -2.810100   -1.575200
C      -2.253700   -2.460600   -2.929000
H      -2.942300   -1.695900   -3.274800
C      -1.366000   -3.054500   -3.831400
H      -1.376400   -2.745200   -4.872600
C      -0.443100   -4.004100   -3.393600
H       0.272900   -4.430900   -4.089000
C      -0.417900   -4.367200   -2.044000
H       0.310400   -5.088900   -1.686200
C      -1.310200   -3.778900   -1.148900
H      -1.297800   -4.075100   -0.103300
C      -4.361900   -3.125700   -0.230600
C      -4.942000   -3.964300   -1.190700
H      -4.528600   -3.992200   -2.194800
C      -6.038300   -4.768800   -0.866700
H      -6.474900   -5.413700   -1.625100
C      -6.567800   -4.749700    0.425600
H      -7.417300   -5.378500    0.678700
C      -5.992900   -3.919200    1.392600
H      -6.392900   -3.900200    2.403200
C      -4.900200   -3.115500    1.064900
H      -4.457600   -2.467000    1.817900
C       2.993600   -0.240100   -2.507000
C       1.965700    1.320200   -4.284300
C      -0.387700    0.105600   -4.162400
C       1.706700   -1.501800   -4.388000
H       1.391700   -2.534400    0.244000
C       2.704500   -3.461500    3.237300
H       3.762600   -3.253500    3.107600
C       2.230400   -3.862600    4.488100
H       2.927600   -3.985000    5.313200
C       0.865300   -4.086400    4.685700
H       0.494800   -4.381800    5.663700
C      -0.019900   -3.908800    3.620700
H      -1.087100   -4.055700    3.764100
C       0.461800   -3.517700    2.370900
H      -0.235500   -3.342400    1.558000
H      -1.417100    2.321800    0.081700
C      -3.365800    5.018900   -0.293800
H      -3.231200    5.203300   -1.355800
C      -4.173900    5.746200    1.872400
H      -4.673500    6.486100    2.492200
C      -3.681700    4.566600    2.440600
H      -3.798200    4.381500    3.505600
C      -3.037300    3.620600    1.642800
H      -2.663700    2.702100    2.087500
C      -4.014800    5.967400    0.502700
H      -4.391300    6.881800    0.051100
Cr      1.275400   -0.079400   -3.282800
C       1.827100   -3.291300    2.156700
C      -2.871400    3.834900    0.265600
152
[(ArBIG-bian)Al(mu-H)2Mo(CO)4]- anion B3LYP/DGDZVP
Al      0.289000   -0.109600   -0.933000
H       0.836100   -1.337300   -1.968500
H       0.918300    1.164900   -1.875600
O       4.517800   -0.198300   -1.587400
O       2.985500    2.349300   -4.738500
O      -0.908600    0.106300   -5.012900
O       2.744100   -2.516300   -4.848900
N       0.958800   -0.177800    0.804200
N      -1.441000   -0.012700   -0.269700
C      -0.103300   -0.135400    1.694600
C      -1.366900   -0.052500    1.132700
C      -2.369000   -0.017700    2.194300
C      -1.625300   -0.082400    3.416500
C      -0.225100   -0.156000    3.155400
C       0.631900   -0.218200    4.232600
H       1.706200   -0.275000    4.099600
C       0.079800   -0.211200    5.549300
H       0.764900   -0.263500    6.391900
C      -1.280200   -0.142800    5.789100
H      -1.660400   -0.140300    6.808000
C      -2.192200   -0.072000    4.688700
C      -3.620100    0.012000    4.752300
H      -4.120100    0.025200    5.717900
C      -4.354000    0.078400    3.581600
H      -5.438000    0.144800    3.637800
C      -3.748900    0.065900    2.286500
H      -4.375400    0.128200    1.402300
C       2.316700   -0.204000    1.203700
C       3.030600    1.005100    1.357500
C       4.393600    0.956200    1.659600
H       4.946500    1.887700    1.754100
C       5.071900   -0.259400    1.801500
C       4.351000   -1.446100    1.636300
H       4.870400   -2.398800    1.709800
C       2.985300   -1.438900    1.339400
C       2.288100    2.333600    1.197900
H       1.472600    2.135800    0.497200
C       3.148100    3.408100    0.533200
C       3.336500    3.326700   -0.855800
H       2.850900    2.529300   -1.409300
C       4.118300    4.261600   -1.532000
H       4.235800    4.178100   -2.609600
C       4.730800    5.303300   -0.826700
H       5.338900    6.036900   -1.349700
C       4.547300    5.396500    0.554300
H       5.012500    6.205500    1.112200
C       3.759200    4.456800    1.228800
H       3.611500    4.549700    2.300400
C       1.618600    2.764400    2.500500
C       2.295100    2.743100    3.727600
H       3.325500    2.400700    3.762500
C       1.650900    3.124300    4.906400
H       2.191100    3.093200    5.849300
C       0.312100    3.522100    4.879500
H      -0.195200    3.800100    5.799400
C      -0.373600    3.544500    3.663200
H      -1.418100    3.841600    3.623400
C       0.279000    3.172500    2.487600
H      -0.270200    3.172600    1.551100
C       6.559500   -0.287100    2.065900
H       6.856800   -1.197300    2.598200
H       6.878400    0.576400    2.660200
H       7.124000   -0.260500    1.124200
C       2.191200   -2.735700    1.172700
C       2.975200   -3.799600    0.405400
C       3.094500   -3.634100   -0.984700
H       2.612400   -2.784900   -1.458200
C       3.802400   -4.548600   -1.761800
H       3.867200   -4.397300   -2.836500
C       4.410400   -5.655300   -1.158200
H       4.962800   -6.373400   -1.758700
C       4.294500   -5.833000    0.221500
H       4.756600   -6.693000    0.700200
C       3.579300   -4.913100    0.997900
H       3.484100   -5.074300    2.067400
C      -2.706400    0.193600   -0.875200
C      -3.158200    1.501300   -1.139800
C      -4.405200    1.680100   -1.749000
H      -4.759400    2.690300   -1.940000
C      -5.213400    0.594400   -2.097000
C      -4.765800   -0.696100   -1.784000
H      -5.404200   -1.546700   -2.006500
C      -3.531900   -0.912800   -1.167100
C      -2.290000    2.688900   -0.728600
C      -1.409500    3.239700   -1.850700
C      -0.327000    4.065600   -1.505500
H      -0.147900    4.301500   -0.459300
C       0.526900    4.578300   -2.479700
H       1.373200    5.191100   -2.184600
C       0.311600    4.274200   -3.828000
H       0.988300    4.651900   -4.588800
C      -0.762000    3.457900   -4.183100
H      -0.929600    3.198600   -5.225000
C      -1.617400    2.945900   -3.201500
H      -2.431000    2.289400   -3.491100
C      -6.537700    0.803200   -2.795100
H      -6.959800    1.788000   -2.567200
H      -7.269400    0.041800   -2.502600
H      -6.424400    0.741400   -3.886000
C      -3.047800   -2.307800   -0.764600
H      -2.530700   -2.178700    0.191700
C      -2.010500   -2.886000   -1.724800
C      -1.973400   -2.555400   -3.083500
H      -2.675800   -1.827300   -3.478000
C      -1.019200   -3.128600   -3.930000
H      -0.995400   -2.844000   -4.978100
C      -0.085400   -4.035900   -3.429500
H       0.676100   -4.453400   -4.081700
C      -0.114000   -4.374300   -2.073500
H       0.622200   -5.061200   -1.666900
C      -1.072700   -3.808000   -1.234900
H      -1.098700   -4.084700   -0.184100
C      -4.201200   -3.271700   -0.494100
C      -4.681600   -4.161700   -1.462500
H      -4.202400   -4.200   -2.436500
C      -5.762200   -5.004000   -1.184400
H      -6.120700   -5.689000   -1.948600
C      -6.375500   -4.971200    0.069900
H      -7.212400   -5.629500    0.287900
C      -5.900800   -4.088100    1.044900
H      -6.367100   -4.057000    2.026500
C      -4.823900   -3.247100    0.763000
H      -4.460700   -2.556500    1.521000
C       3.466600   -0.155400   -2.073700
C       2.514700    1.438300   -4.178900
C       0.008400    0.045600   -4.304500
C       2.375100   -1.579800   -4.254700
H       1.340700   -2.482000    0.534500
C       2.348200   -3.309800    3.669000
H       3.408100   -3.073800    3.643200
C       1.755400   -3.698100    4.872300
H       2.363800   -3.780800    5.769500
C       0.384100   -3.960400    4.929300
H      -0.080200   -4.245500    5.869600
C      -0.387400   -3.834300    3.772500
H      -1.459000   -4.012500    3.805700
C       0.212600   -3.454300    2.571200
H      -0.398900   -3.320900    1.684000
H      -1.598500    2.297200    0.021600
C      -3.588600    4.904000   -0.682800
H      -3.354800    5.047500   -1.734100
C      -4.638400    5.688800    1.355900
H      -5.227100    6.432000    1.887100
C      -4.157600    4.559500    2.026500
H      -4.372200    4.417400    3.082800
C      -3.398500    3.609400    1.342500
H      -3.035100    2.728200    1.864500
C      -4.352400    5.856200   -0.001000
H      -4.718700    6.731800   -0.531000
Mo      1.696500   -0.064900   -3.130500
C       1.586000   -3.189700    2.498600
C      -3.105300    3.769300   -0.020800
167
(ArBIG-bian)(THF)Al(mu-H)2NiCp singlet B3LYP/6-31G(d)
Ni   0.60358   -1.25503    2.84739
Al   0.49561   -0.89583    0.64639
H   -0.15083   -2.08426    1.87054
H    1.75227   -0.92322    1.95900
O    1.39802   -2.43377   -0.19701
N    1.24616    0.54791   -0.30301
N   -1.11408   -0.77145   -0.33136
C    0.38660    0.74563   -1.39401
C   -0.83436    0.07985   -1.40209
C   -1.51334    0.34255   -2.67730
C   -0.62924    1.18505   -3.41332
C    0.56607    1.43514   -2.67413
C    1.54431    2.20983   -3.27078
H    2.47473    2.44116   -2.76233
C    1.30437    2.73227   -4.57801
H    2.07774    3.34503   -5.03424
C    0.13217    2.49576   -5.27420
H   -0.01150    2.91429   -6.26730
C   -0.89082    1.68566   -4.68761
C   -2.14246    1.31223   -5.27077
H   -2.40587    1.67077   -6.26283
C   -3.00700    0.48973   -4.57168
H   -3.95645    0.21228   -5.02214
C   -2.71056   -0.00954   -3.26714
H   -3.42820   -0.64477   -2.75933
C    2.26744    1.51077   -0.05160
C    1.95402    2.86934    0.22891
C    2.98127    3.80280    0.37838
H    2.71906    4.83808    0.57796
C    4.33288    3.45071    0.32021
C    4.63070    2.10974    0.10234
H    5.67030    1.79458    0.05642
C    3.63282    1.14821   -0.09556
C    0.52078    3.32346    0.50286
H   -0.14804    2.59641    0.03359
C    0.22549    4.68434   -0.14381
C   -0.08286    4.74854   -1.51045
H   -0.14733    3.83299   -2.08607
C   -0.31318    5.97244   -2.13968
H   -0.55051    5.99051   -3.20047
C   -0.23976    7.16303   -1.41190
H   -0.42105    8.11731   -1.89924
C    0.06440    7.11281   -0.05041
H    0.12241    8.03010    0.52999
C    0.29217    5.88485    0.57659
H    0.51775    5.86003    1.63832
C    0.19001    3.33237    2.00177
C   -1.13954    3.55976    2.38883
H   -1.90558    3.67814    1.62932
C   -1.49695    3.65993    3.73136
H   -2.53687    3.82164    3.99525
C   -0.52214    3.53874    4.72585
H   -0.79520    3.61911    5.77468
C    0.80236    3.30192    4.35754
H    1.57026    3.19901    5.12022
C    1.15404    3.19288    3.00800
H    2.18915    3.01082    2.74124
C    5.41602    4.49150    0.47474
H    5.55131    5.06328   -0.45293
H    6.37951    4.03365    0.72189
H    5.16868    5.21245    1.26253
C    4.07018   -0.28025   -0.39580
H    3.14957   -0.82598   -0.60356
C    4.70203   -0.99413    0.80265
C    4.49484   -0.53348    2.11005
H    3.95426    0.39249    2.27008
C    4.95776   -1.25602    3.21272
H    4.78351   -0.87109    4.21421
C    5.63732   -2.46129    3.03243
H    5.99645   -3.02458    3.88930
C    5.85810   -2.93088    1.73474
H    6.39064   -3.86469    1.57456
C    5.39807   -2.20369    0.63644
H    5.58368   -2.58403   -0.36287
C    4.88903   -0.28669   -1.68757
C    6.28942   -0.28909   -1.71266
H    6.84361   -0.35460   -0.78115
C    6.98333   -0.21582   -2.92360
H    8.07025   -0.22108   -2.91959
C    6.28798   -0.13403   -4.13138
H    6.82851   -0.07783   -5.07232
C    4.89039   -0.12073   -4.11853
H    4.33381   -0.04683   -5.04913
C    4.20237   -0.19590   -2.90822
H    3.11695   -0.15021   -2.90698
C   -2.42918   -1.26309   -0.08215
C   -2.72323   -2.63931   -0.23402
C   -3.99652   -3.13146    0.06715
H   -4.18907   -4.19291   -0.06855
C   -5.01525   -2.30615    0.53584
C   -4.72017   -0.94960    0.68355
H   -5.48483   -0.28769    1.08205
C   -3.46628   -0.41127    0.37520
C   -1.67555   -3.60647   -0.76608
H   -0.80019   -2.98765   -0.94884
C   -2.11669   -4.14731   -2.12503
C   -1.85449   -3.38003   -3.26891
H   -1.31929   -2.44012   -3.16900
C   -2.30163   -3.78789   -4.52629
H   -2.09340   -3.17040   -5.39617
C   -3.01665   -4.98034   -4.66182
H   -3.36469   -5.30321   -5.63932
C   -3.27986   -5.75592   -3.52980
H   -3.83374   -6.68648   -3.62368
C   -2.83440   -5.34178   -2.27260
H   -3.03491   -5.95824   -1.40093
C   -1.21985   -4.66364    0.23935
C   -0.44601   -5.75448   -0.18903
H   -0.25868   -5.89143   -1.25006
C    0.08985   -6.66337    0.72426
H    0.68805   -7.49661    0.36487
C   -0.13642   -6.50030    2.09364
H    0.28113   -7.20527    2.80718
C   -0.91227   -5.42613    2.53252
H   -1.10569   -5.28952    3.59338
C   -1.44902   -4.51983    1.61437
H   -2.04063   -3.68569    1.97372
C   -6.37317   -2.85406    0.90556
H   -6.56288   -3.81581    0.41752
H   -7.17461   -2.16312    0.62106
H   -6.45447   -3.01352    1.98912
C   -3.25046    1.08677    0.57638
H   -2.16738    1.24732    0.62533
C   -3.77229    1.92363   -0.59502
C   -4.98791    1.65358   -1.23824
H   -5.58430    0.80084   -0.93377
C   -5.43607    2.45305   -2.29147
H   -6.37817    2.21628   -2.77963
C   -4.67785    3.54290   -2.72391
H   -5.02352    4.15957   -3.54937
C   -3.46825    3.82699   -2.08845
H   -2.85607    4.66507   -2.40893
C   -3.02775    3.02266   -1.03730
H   -2.08033    3.24859   -0.56558
C   -3.81092    1.52122    1.93772
C   -4.71012    2.57738    2.10267
H   -5.04602    3.13861    1.23688
C   -5.18757    2.91596    3.37569
H   -5.89106    3.73785    3.48174
C   -4.77048    2.20309    4.49936
H   -5.14369    2.46511    5.48576
C   -3.86077    1.15043    4.34466
H   -3.51534    0.59334    5.21191
C   -3.39099    0.81800    3.07790
H   -2.68872   -0.00030    2.95378
C   -0.72707   -1.38356    4.40368
H   -1.76812   -1.65890    4.29751
C   -0.20088   -0.06312    4.39416
H   -0.75196    0.85549    4.26153
C    1.21062   -0.18869    4.48957
H    1.91810    0.62745    4.44971
C    1.54647   -1.58306    4.69465
H    2.54740   -1.97772    4.79949
C    0.35406   -2.31853    4.64339
H    0.25179   -3.39305    4.70664
C    1.60193   -2.62766   -1.63713
H    1.63381   -1.63794   -2.09249
H    0.74610   -3.17861   -2.03315
C    2.88310   -3.43981   -1.73139
H    2.92327   -4.01343   -2.66105
H    3.75534   -2.78410   -1.70108
C    2.81062   -4.33796   -0.48376
H    2.21377   -5.22981   -0.68960
H    3.79884   -4.65342   -0.13986
C    2.11678   -3.47404    0.56955
H    1.37667   -4.01039    1.16296
H    2.81504   -2.95212    1.22312
167
(ArBIG-bian)(THF)Al(mu-H)2NiCp triplet B3LYP/6-31G(d)
Ni     -0.712200   -0.942400   -3.066400
Al     -0.507300   -0.803500   -0.645800
H       0.411900   -1.463300   -2.012100
H      -1.718100   -0.446400   -1.858500
O      -1.355700   -2.452900   -0.054800
N      -1.219700    0.521000    0.521400
N       1.132000   -0.725800    0.317800
C      -0.285300    0.720600    1.543100
C       0.951800    0.095300    1.421200
C       1.793600    0.472900    2.562200
C       0.976600    1.315200    3.373600
C      -0.322700    1.471000    2.798900
C      -1.243200    2.242500    3.484200
H      -2.246500    2.402300    3.102700
C      -0.844900    2.860800    4.708200
H      -1.574000    3.472600    5.233500
C       0.426300    2.723800    5.237500
H       0.691400    3.220700    6.167500
C       1.394700    1.917800    4.558800
C       2.743900    1.660600    4.959000
H       3.131600    2.105500    5.872200
C       3.548800    0.849600    4.179500
H       4.574900    0.666600    4.487500
C       3.091200    0.240800    2.972100
H       3.766300   -0.381400    2.394600
C      -2.255400    1.490900    0.361500
C      -1.957900    2.851300    0.072700
C      -2.990200    3.787000    0.000
H      -2.743800    4.823000   -0.212800
C      -4.334800    3.438000    0.160400
C      -4.621400    2.094900    0.379300
H      -5.656100    1.778900    0.488400
C      -3.614200    1.128700    0.483100
C      -0.545200    3.290200   -0.317900
H       0.148300    2.562000    0.112400
C      -0.186800    4.652300    0.287600
C       0.329700    4.716600    1.589700
H       0.513700    3.800400    2.138000
C       0.618900    5.943000    2.190300
H       1.017800    5.959700    3.201400
C       0.398200    7.135600    1.497400
H       0.625200    8.091600    1.961900
C      -0.111400    7.086100    0.198300
H      -0.284400    8.005200   -0.355700
C      -0.398500    5.856600   -0.399300
H      -0.781100    5.832700   -1.415200
C      -0.345200    3.245700   -1.842300
C       0.847000    3.738900   -2.398900
H       1.618600    4.136200   -1.747300
C       1.055400    3.743200   -3.775700
H       1.998100    4.106300   -4.173100
C       0.072700    3.249400   -4.636300
H       0.233500    3.252200   -5.711000
C      -1.107800    2.738100   -4.099100
H      -1.880800    2.345400   -4.753800
C      -1.312200    2.730000   -2.715500
H      -2.239600    2.333000   -2.319400
C      -5.422000    4.484300    0.101900
H      -5.488200    5.039900    1.046800
H      -6.402700    4.033900   -0.083600
H      -5.228400    5.218500   -0.688700
C      -4.028800   -0.311300    0.753900
H      -3.095000   -0.872300    0.801200
C      -4.819700   -0.939500   -0.397700
C      -4.660600   -0.463200   -1.708400
H      -4.054400    0.417200   -1.885900
C      -5.245300   -1.120400   -2.792700
H      -5.099300   -0.729900   -3.796400
C      -6.007000   -2.273400   -2.593100
H      -6.460700   -2.786500   -3.436500
C      -6.185300   -2.753400   -1.293700
H      -6.781600   -3.644700   -1.117200
C      -5.600400   -2.092300   -0.211900
H      -5.754200   -2.484000    0.788100
C      -4.654400   -0.388300    2.145700
C      -6.034800   -0.328500    2.376600
H      -6.720400   -0.295700    1.535100
C      -6.541900   -0.316900    3.678600
H      -7.616700   -0.273400    3.834900
C      -5.676200   -0.357200    4.773300
H      -6.071800   -0.348100    5.785300
C      -4.296400   -0.402500    4.555700
H      -3.609200   -0.420600    5.397400
C      -3.794400   -0.417200    3.254800
H      -2.719400   -0.412700    3.095300
C       2.411100   -1.231700   -0.063600
C       2.775000   -2.566800    0.218900
C       3.971300   -3.092500   -0.279900
H       4.224800   -4.124300   -0.053300
C       4.831600   -2.340900   -1.076400
C       4.477000   -1.014300   -1.331400
H       5.123900   -0.407500   -1.960000
C       3.309500   -0.440400   -0.819200
C       1.871200   -3.453900    1.065500
H       1.049000   -2.800500    1.362400
C       2.572400   -3.862500    2.359700
C       2.406100   -3.063100    3.498300
H       1.756200   -2.194500    3.447600
C       3.082200   -3.351000    4.685300
H       2.944100   -2.708400    5.551000
C       3.931100   -4.457400    4.756500
H       4.457500   -4.686900    5.679100
C       4.092900   -5.272500    3.632700
H       4.743800   -6.141800    3.679000
C       3.419300   -4.977200    2.446300
H       3.538500   -5.629500    1.586000
C       1.249000   -4.610600    0.277200
C       0.701500   -5.719600    0.942100
H       0.779500   -5.786500    2.022900
C       0.068000   -6.744800    0.236700
H      -0.340800   -7.594900    0.776600
C      -0.039300   -6.678900   -1.154500
H      -0.526200   -7.477800   -1.707000
C       0.489400   -5.574700   -1.826900
H       0.419600   -5.513300   -2.910000
C       1.122600   -4.550900   -1.118400
H       1.517100   -3.695100   -1.655300
C       6.086700   -2.938600   -1.666900
H       6.409700   -3.823700   -1.108800
H       6.911300   -2.217000   -1.669200
H       5.925500   -3.247400   -2.708400
C       3.046500    1.042200   -1.064300
H       1.976200    1.209200   -0.904200
C       3.784700    1.914100   -0.042600
C       5.102700    1.661000    0.363700
H       5.640600    0.810700   -0.040600
C       5.731900    2.473800    1.308900
H       6.751900    2.250700    1.611700
C       5.055100    3.557400    1.872200
H       5.541700    4.182100    2.616600
C       3.744700    3.823800    1.473600
H       3.192500    4.655600    1.901500
C       3.125600    3.009100    0.526300
H       2.104400    3.218700    0.240800
C       3.325100    1.393900   -2.527000
C       4.333300    2.272100   -2.930700
H       4.942000    2.770900   -2.183200
C       4.567600    2.513400   -4.290000
H       5.357800    3.199400   -4.584400
C       3.798400    1.873400   -5.260900
H       3.983200    2.055100   -6.316300
C       2.778900    1.001400   -4.862900
H       2.164000    0.509200   -5.611200
C       2.543400    0.769700   -3.511800
H       1.730400    0.114800   -3.208900
C       0.082600   -1.729800   -4.944600
H       1.141400   -1.885600   -5.100300
C      -0.630600   -0.520000   -5.179300
H      -0.208700    0.407700   -5.540200
C      -1.992600   -0.723000   -4.811200
H      -2.781000    0.015800   -4.850700
C      -2.114800   -2.052400   -4.321800
H      -3.015100   -2.497000   -3.921200
C      -0.835700   -2.672200   -4.402300
H      -0.597700   -3.676400   -4.079700
C      -1.529000   -2.850700    1.353100
H      -1.515600   -1.939200    1.950800
H      -0.687800   -3.484900    1.621000
C      -2.828000   -3.638600    1.376700
H      -2.831800   -4.361200    2.197000
H      -3.685200   -2.976200    1.503300
C      -2.839600   -4.314800   -0.004700
H      -2.223500   -5.217600    0.006700
H      -3.848500   -4.576200   -0.333300
C      -2.222100   -3.270300   -0.928600
H      -1.583900   -3.690400   -1.704600
H      -2.957800   -2.595500   -1.365200
