65
Ipr BS1
N       -1.059952000      0.005848000      0.550278000
N        1.059878000     -0.006265000      0.550224000
C       -0.000058000     -0.000354000     -0.304807000
C       -0.676626000      0.001596000      1.886399000
H       -1.396992000      0.002444000      2.702090000
C        0.676633000     -0.001488000      1.886364000
H        1.397045000     -0.002109000      2.702014000
C       -2.428389000     -0.004966000      0.119860000
C       -3.044526000     -1.237933000     -0.149855000
C       -4.377912000     -1.221564000     -0.576059000
H       -4.883468000     -2.166044000     -0.799304000
C       -5.068038000     -0.023512000     -0.720022000
H       -6.109360000     -0.030001000     -1.054323000
C       -4.437277000      1.186506000     -0.438963000
H       -4.992508000      2.120431000     -0.557518000
C       -3.106868000      1.221964000     -0.012390000
C       -2.308598000     -2.563272000     -0.015995000
H       -1.312375000     -2.356660000      0.403841000
C       -3.024746000     -3.514202000      0.946686000
H       -3.154991000     -3.055381000      1.939320000
H       -2.444580000     -4.441772000      1.073319000
H       -4.021888000     -3.796170000      0.571291000
C       -2.098596000     -3.208325000     -1.389155000
H       -1.525977000     -4.144947000     -1.294321000
H       -1.544097000     -2.534787000     -2.061056000
H       -3.061935000     -3.449743000     -1.868100000
C       -2.400119000      2.547158000      0.240191000
H       -1.587694000      2.357170000      0.959873000
C       -1.755418000      3.057202000     -1.054242000
H       -1.204274000      3.994209000     -0.871338000
H       -2.525433000      3.258898000     -1.817497000
H       -1.050712000      2.316064000     -1.462182000
C       -3.311656000      3.609512000      0.855444000
H       -2.721247000      4.496418000      1.133199000
H       -3.815326000      3.238148000      1.761462000
H       -4.086719000      3.945570000      0.148154000
C        2.428287000      0.004838000      0.119732000
C        3.107064000     -1.221922000     -0.012484000
C        4.437466000     -1.186155000     -0.439074000
H        4.992915000     -2.119955000     -0.557599000
C        5.067926000      0.024006000     -0.720171000
H        6.109252000      0.030755000     -1.054455000
C        4.377490000      1.221892000     -0.576273000
H        4.882820000      2.166492000     -0.799548000
C        3.044102000      1.237949000     -0.150083000
C        2.400690000     -2.547287000      0.240253000
H        1.588025000     -2.357365000      0.959684000
C        3.312444000     -3.609177000      0.855983000
H        2.722293000     -4.496232000      1.133803000
H        3.815767000     -3.237418000      1.762030000
H        4.087798000     -3.945111000      0.148954000
C        1.756457000     -3.057809000     -1.054225000
H        1.051587000     -2.316968000     -1.462416000
H        1.205593000     -3.994972000     -0.871284000
H        2.526700000     -3.259363000     -1.817284000
C        2.307894000      2.563133000     -0.016195000
H        1.311261000      2.356187000      0.402494000
C        2.099163000      3.209097000     -1.389115000
H        1.526237000      4.145521000     -1.294182000
H        1.545471000      2.535945000     -2.062076000
H        3.062892000      3.451099000     -1.866975000
C        3.023025000      3.513453000      0.947849000
H        2.442856000      4.441045000      1.074315000
H        4.020671000      3.795427000      0.573791000
H        3.152026000      3.054050000      1.940377000
65
Ipr BS2
N       -1.058219000      0.007224000      0.554127000
N        1.058139000     -0.007303000      0.554208000
C       -0.000007000      0.000046000     -0.308669000
C       -0.674836000      0.001344000      1.891412000
H       -1.391109000      0.000312000      2.699728000
C        0.674643000     -0.001712000      1.891464000
H        1.390851000     -0.000844000      2.699838000
C       -2.427646000     -0.012818000      0.125673000
C       -3.026366000     -1.245812000     -0.161156000
C       -4.359287000     -1.239719000     -0.581391000
H       -4.850070000     -2.181183000     -0.817004000
C       -5.063328000     -0.050439000     -0.701648000
H       -6.099578000     -0.064181000     -1.028933000
C       -4.447233000      1.161194000     -0.405140000
H       -5.011454000      2.083781000     -0.505018000
C       -3.118393000      1.205906000      0.015131000
C       -2.271446000     -2.561929000     -0.052240000
H       -1.279927000     -2.353507000      0.362711000
C       -2.974304000     -3.539290000      0.895716000
H       -3.103492000     -3.101254000      1.890632000
H       -2.385725000     -4.456726000      0.999734000
H       -3.964109000     -3.821490000      0.520092000
C       -2.066462000     -3.182198000     -1.438765000
H       -1.488625000     -4.109806000     -1.362641000
H       -1.525448000     -2.494227000     -2.096324000
H       -3.026531000     -3.420644000     -1.910826000
C       -2.417762000      2.530673000      0.284827000
H       -1.652216000      2.351315000      1.048934000
C       -1.699564000      3.011162000     -0.984023000
H       -1.154070000      3.941597000     -0.788201000
H       -2.425037000      3.204178000     -1.783133000
H       -0.987257000      2.258248000     -1.336382000
C       -3.353999000      3.614944000      0.822127000
H       -2.771468000      4.492787000      1.118896000
H       -3.916232000      3.267762000      1.694802000
H       -4.071922000      3.944796000      0.063336000
C        2.427605000      0.012814000      0.125868000
C        3.118414000     -1.205879000      0.015319000
C        4.447325000     -1.161078000     -0.404715000
H        5.011601000     -2.083632000     -0.504578000
C        5.063415000      0.050602000     -0.701041000
H        6.099710000      0.064408000     -1.028183000
C        4.359313000      1.239844000     -0.580792000
H        4.850086000      2.181344000     -0.816282000
C        3.026332000      1.245855000     -0.160743000
C        2.417796000     -2.530697000      0.284813000
H        1.652050000     -2.351392000      1.048736000
C        3.353960000     -3.614919000      0.822332000
H        2.771399000     -4.492789000      1.118960000
H        3.915972000     -3.267715000      1.695141000
H        4.072079000     -3.944736000      0.063709000
C        1.699957000     -3.011234000     -0.984227000
H        0.987738000     -2.258345000     -1.336813000
H        1.154427000     -3.941676000     -0.788531000
H        2.425663000     -3.204262000     -1.783122000
C        2.271336000      2.561932000     -0.051879000
H        1.279764000      2.353458000      0.362921000
C        2.066545000      3.182223000     -1.438419000
H        1.488695000      4.109829000     -1.362365000
H        1.525624000      2.494253000     -2.096057000
H        3.026686000      3.420670000     -1.910335000
C        2.974019000      3.539302000      0.896198000
H        2.385370000      4.456697000      1.000171000
H        3.963853000      3.821582000      0.520712000
H        3.103106000      3.101241000      1.891114000
6
NbF5 BS1
Nb       0.000198000      0.000218000      0.000000000
F       -0.007678000      0.005009000      1.877839000
F       -0.007678000      0.005009000     -1.877839000
F        1.615911000      0.894397000      0.000000000
F       -0.007678000     -1.848261000      0.000000000
F       -1.593778000      0.942851000      0.000000000
6
NbF5 BS2
Nb      -0.000016000      0.000052000      0.000000000
F       -0.007561000      0.006008000      1.878185000
F       -0.007561000      0.006008000     -1.878185000
F        1.616525000      0.892259000      0.000000000
F       -0.007561000     -1.847975000      0.000000000
F       -1.593768000      0.943465000      0.000000000
24
Nb4F20 BS1
Nb      -2.069184000      2.069184000      0.000000000
F        0.000000000      1.918037000      0.000000000
F       -1.918037000      0.000000000      0.000000000
Nb       2.069184000      2.069184000      0.000000000
Nb      -2.069184000     -2.069184000      0.000000000
F        0.000000000     -1.918037000      0.000000000
Nb       2.069184000     -2.069184000      0.000000000
F        1.918037000      0.000000000      0.000000000
F       -1.835091000     -1.835091000      1.826339000
F       -1.835091000     -1.835091000     -1.826339000
F       -1.874905000     -3.888018000      0.000000000
F       -3.888018000     -1.874905000      0.000000000
F        1.835091000     -1.835091000      1.826339000
F        1.835091000     -1.835091000     -1.826339000
F        1.874905000     -3.888018000      0.000000000
F        3.888018000     -1.874905000      0.000000000
F        1.835091000      1.835091000     -1.826339000
F        1.835091000      1.835091000      1.826339000
F        1.874905000      3.888018000      0.000000000
F        3.888018000      1.874905000      0.000000000
F       -1.835091000      1.835091000      1.826339000
F       -1.874905000      3.888018000      0.000000000
F       -1.835091000      1.835091000     -1.826339000
F       -3.888018000      1.874905000      0.000000000
24
Nb4F20 BS2
Nb      -2.078814000      2.078814000      0.000000000
F        0.000000000      1.904957000      0.000000000
F       -1.904957000      0.000000000      0.000000000
Nb       2.078814000      2.078814000      0.000000000
Nb      -2.078814000     -2.078814000      0.000000000
F        0.000000000     -1.904957000      0.000000000
Nb       2.078814000     -2.078814000      0.000000000
F        1.904957000      0.000000000      0.000000000
F       -1.836303000     -1.836303000      1.824502000
F       -1.836303000     -1.836303000     -1.824502000
F       -1.863508000     -3.896340000      0.000000000
F       -3.896340000     -1.863508000      0.000000000
F        1.836303000     -1.836303000      1.824502000
F        1.836303000     -1.836303000     -1.824502000
F        1.863508000     -3.896340000      0.000000000
F        3.896340000     -1.863508000      0.000000000
F        1.836303000      1.836303000     -1.824502000
F        1.836303000      1.836303000      1.824502000
F        1.863508000      3.896340000      0.000000000
F        3.896340000      1.863508000      0.000000000
F       -1.836303000      1.836303000      1.824502000
F       -1.863508000      3.896340000      0.000000000
F       -1.836303000      1.836303000     -1.824502000
F       -3.896340000      1.863508000      0.000000000
89
Nb4F20(Ipr) BS3
C        2.831000000      0.160000000     -0.471000000
N        3.049000000      1.333000000     -1.108000000
C        4.330000000      1.362000000     -1.625000000
C        4.917000000      0.188000000     -1.297000000
N        3.980000000     -0.542000000     -0.592000000
H        4.695000000      2.213000000     -2.175000000
H        5.904000000     -0.197000000     -1.491000000
C        2.118000000      2.429000000     -1.253000000
C        0.336000000      4.503000000     -1.511000000
C        2.121000000      3.432000000     -0.273000000
C        1.271000000      2.441000000     -2.372000000
C        0.379000000      3.507000000     -2.476000000
C        1.201000000      4.469000000     -0.428000000
H       -0.305000000      3.549000000     -3.314000000
H        1.160000000      5.257000000      0.315000000
H       -0.378000000      5.314000000     -1.605000000
C        4.247000000     -1.855000000     -0.051000000
C        4.835000000     -4.351000000      0.944000000
C        4.720000000     -1.952000000      1.268000000
C        4.061000000     -2.967000000     -0.887000000
C        4.371000000     -4.218000000     -0.357000000
C        5.005000000     -3.233000000      1.745000000
H        4.237000000     -5.101000000     -0.971000000
H        5.365000000     -3.351000000      2.760000000
H        5.064000000     -5.336000000      1.337000000
C        3.115000000      3.453000000      0.874000000
H        3.506000000      2.441000000      1.003000000
C        2.484000000      3.853000000      2.209000000
H        2.148000000      4.894000000      2.206000000
H        3.222000000      3.755000000      3.009000000
H        1.629000000      3.223000000      2.451000000
C        4.293000000      4.375000000      0.533000000
H        3.952000000      5.405000000      0.394000000
H        4.795000000      4.067000000     -0.389000000
H        5.032000000      4.371000000      1.338000000
C        1.345000000      1.380000000     -3.456000000
H        1.757000000      0.470000000     -3.009000000
C       -0.019000000      1.010000000     -4.040000000
H       -0.730000000      0.752000000     -3.257000000
H        0.089000000      0.149000000     -4.704000000
H       -0.437000000      1.826000000     -4.637000000
C        2.297000000      1.827000000     -4.574000000
H        1.929000000      2.743000000     -5.045000000
H        2.367000000      1.056000000     -5.347000000
H        3.306000000      2.026000000     -4.204000000
C        4.967000000     -0.741000000      2.148000000
H        4.428000000      0.106000000      1.721000000
C        6.459000000     -0.384000000      2.164000000
H        6.632000000      0.508000000      2.772000000
H        6.837000000     -0.183000000      1.158000000
H        7.054000000     -1.199000000      2.585000000
C        4.428000000     -0.927000000      3.569000000
H        4.503000000      0.014000000      4.119000000
H        4.998000000     -1.675000000      4.127000000
H        3.380000000     -1.232000000      3.561000000
C        3.568000000     -2.845000000     -2.318000000
H        3.121000000     -1.855000000     -2.434000000
C        2.477000000     -3.867000000     -2.653000000
H        2.865000000     -4.889000000     -2.666000000
H        2.074000000     -3.663000000     -3.649000000
H        1.658000000     -3.818000000     -1.936000000
C        4.738000000     -2.952000000     -3.304000000
H        5.225000000     -3.929000000     -3.230000000
H        5.498000000     -2.189000000     -3.117000000
H        4.384000000     -2.831000000     -4.332000000
Nb       1.044000000     -0.519000000      0.758000000
F       -0.934000000     -1.547000000      0.550000000
Nb      -2.178000000     -2.268000000     -0.831000000
F       -3.199000000     -0.425000000     -0.581000000
F       -0.362000000      0.220000000      2.285000000
Nb      -1.822000000      1.392000000      2.992000000
Nb      -3.673000000      1.571000000     -0.576000000
F       -2.323000000      1.723000000      0.969000000
F       -3.946000000      3.398000000     -0.464000000
F       -4.883000000      1.272000000     -1.943000000
F       -3.459000000     -2.647000000     -2.121000000
F       -1.241000000     -3.853000000     -0.995000000
F        1.293000000     -1.854000000     -0.559000000
F        2.102000000      0.582000000      1.886000000
F        1.267000000     -1.874000000      2.040000000
F        0.044000000      0.732000000     -0.203000000
F       -0.629000000      2.793000000      2.629000000
F       -2.945000000     -0.075000000      2.741000000
F       -1.304000000      1.047000000      4.730000000
F       -3.195000000      2.563000000      3.419000000
F       -4.851000000      1.116000000      0.798000000
F       -2.170000000      1.725000000     -1.678000000
F       -3.282000000     -2.747000000      0.590000000
F       -1.169000000     -1.237000000     -2.028000000


71
NbF5(Ipr) BS1
Nb      -0.000214000     -0.000922000      2.023257000
N       -1.071660000      0.000154000     -1.150829000
N        1.071940000      0.000288000     -1.150623000
C        0.000060000      0.000019000     -0.324954000
C       -0.677020000      0.000220000     -2.474853000
H       -1.395080000      0.000249000     -3.291674000
C        0.677550000      0.000246000     -2.474722000
H        1.395766000      0.000314000     -3.291406000
C       -2.463692000      0.000393000     -0.765238000
C       -3.114550000      1.236798000     -0.613358000
C       -4.476914000      1.208143000     -0.300731000
H       -5.021528000      2.147369000     -0.175889000
C       -5.151356000      0.000845000     -0.147809000
H       -6.217751000      0.001022000      0.094282000
C       -4.477428000     -1.206703000     -0.301268000
H       -5.022473000     -2.145732000     -0.176847000
C       -3.115066000     -1.235821000     -0.613786000
C       -2.397932000      2.563284000     -0.826127000
H       -1.318226000      2.383574000     -0.703218000
C       -2.631497000      3.076450000     -2.252304000
H       -2.290967000      2.355106000     -3.010871000
H       -2.089868000      4.021259000     -2.416753000
H       -3.703632000      3.265280000     -2.425889000
C       -2.793326000      3.623735000      0.202906000
H       -2.161557000      4.517170000      0.080140000
H       -2.661629000      3.246381000      1.226861000
H       -3.839117000      3.946901000      0.077874000
C       -2.398910000     -2.562509000     -0.826939000
H       -1.319174000     -2.383218000     -0.703651000
C       -2.795015000     -3.623236000      0.201553000
H       -2.163657000     -4.516931000      0.078556000
H       -3.840934000     -3.945825000      0.076125000
H       -2.663386000     -3.246406000      1.225707000
C       -2.632257000     -3.075021000     -2.253380000
H       -2.090913000     -4.019959000     -2.418028000
H       -2.291250000     -2.353507000     -3.011579000
H       -3.704405000     -3.263415000     -2.427353000
C        2.463896000      0.000333000     -0.764764000
C        3.114845000      1.236691000     -0.612564000
C        4.477166000      1.207853000     -0.299833000
H        5.021892000      2.146991000     -0.174842000
C        5.151473000      0.000444000     -0.146962000
H        6.217837000      0.000490000      0.095268000
C        4.477449000     -1.206994000     -0.300632000
H        5.022350000     -2.146109000     -0.176204000
C        3.115128000     -1.235931000     -0.613413000
C        2.398319000      2.563266000     -0.825212000
H        1.318618000      2.383634000     -0.702143000
C        2.631708000      3.076482000     -2.251397000
H        2.090110000      4.021332000     -2.415710000
H        2.291013000      2.355199000     -3.009951000
H        3.703826000      3.265256000     -2.425144000
C        2.793959000      3.623647000      0.203806000
H        2.662304000      3.246311000      1.227773000
H        2.162335000      4.517198000      0.081128000
H        3.839794000      3.946624000      0.078672000
C        2.398912000     -2.562532000     -0.826815000
H        1.319154000     -2.383168000     -0.703808000
C        2.794624000     -3.623352000      0.201720000
H        2.163130000     -4.516924000      0.078537000
H        2.662824000     -3.246517000      1.225850000
H        3.840513000     -3.946138000      0.076525000
C        2.632610000     -3.074960000     -2.253234000
H        2.091261000     -4.019858000     -2.418103000
H        3.704796000     -3.263395000     -2.426932000
H        2.291846000     -2.353372000     -3.011466000
F        1.325800000     -1.329083000      1.871545000
F       -0.000931000     -0.003142000      3.901520000
F        1.324867000      1.328391000      1.873412000
F       -1.325832000      1.327786000      1.872967000
F       -1.325398000     -1.329862000      1.870852000
71
NbF5(Ipr) BS2
Nb       0.000408000     -0.023929000      2.035285000
N       -1.072376000      0.000413000     -1.144065000
N        1.068273000      0.001152000     -1.144419000
C       -0.002031000      0.000118000     -0.314939000
C       -0.677996000      0.001262000     -2.469735000
H       -1.393696000      0.001586000     -3.277899000
C        0.673256000      0.001998000     -2.469880000
H        1.388716000      0.003505000     -3.278264000
C       -2.465948000      0.006381000     -0.761864000
C       -3.107603000      1.243739000     -0.608074000
C       -4.471922000      1.222563000     -0.314022000
H       -5.008333000      2.159228000     -0.192013000
C       -5.155677000      0.020772000     -0.179782000
H       -6.218966000      0.026543000      0.044817000
C       -4.488629000     -1.188287000     -0.332233000
H       -5.037713000     -2.119282000     -0.223525000
C       -3.124665000     -1.224063000     -0.625862000
C       -2.379439000      2.565918000     -0.803174000
H       -1.306390000      2.381265000     -0.682096000
C       -2.613240000      3.097576000     -2.223867000
H       -2.273098000      2.387257000     -2.984386000
H       -2.074280000      4.038945000     -2.373849000
H       -3.679624000      3.286431000     -2.392613000
C       -2.771588000      3.618005000      0.237997000
H       -2.139380000      4.504243000      0.121500000
H       -2.638998000      3.229573000      1.250618000
H       -3.810640000      3.943233000      0.118172000
C       -2.413741000     -2.553473000     -0.834437000
H       -1.337964000     -2.382208000     -0.717860000
C       -2.814259000     -3.607410000      0.201860000
H       -2.195155000     -4.501582000      0.075936000
H       -3.858414000     -3.917189000      0.085483000
H       -2.671172000     -3.227600000      1.216216000
C       -2.661707000     -3.073457000     -2.256948000
H       -2.134461000     -4.020044000     -2.415485000
H       -2.317787000     -2.362703000     -3.015355000
H       -3.731057000     -3.249359000     -2.420824000
C        2.462370000      0.011217000     -0.763489000
C        3.099258000      1.250735000     -0.606445000
C        4.463167000      1.234426000     -0.310801000
H        4.995533000      2.172983000     -0.185634000
C        5.151582000      0.035059000     -0.178338000
H        6.214420000      0.044574000      0.048281000
C        4.489817000     -1.176162000     -0.335876000
H        5.042688000     -2.105222000     -0.229771000
C        3.126332000     -1.216828000     -0.631749000
C        2.366332000      2.570526000     -0.799769000
H        1.293933000      2.381773000     -0.679463000
C        2.598673000      3.104676000     -2.219777000
H        2.056418000      4.044294000     -2.368873000
H        2.261397000      2.393992000     -2.981234000
H        3.664447000      3.297532000     -2.387868000
C        2.754004000      3.623215000      0.242476000
H        2.624097000      3.232906000      1.254673000
H        2.117286000      4.506419000      0.127417000
H        3.791325000      3.953861000      0.122366000
C        2.422999000     -2.548846000     -0.849289000
H        1.345881000     -2.383776000     -0.736951000
C        2.824991000     -3.605615000      0.183549000
H        2.211632000     -4.502732000      0.050590000
H        2.675427000     -3.231817000      1.199148000
H        3.871393000     -3.908790000      0.070012000
C        2.680620000     -3.060655000     -2.273059000
H        2.158847000     -4.009058000     -2.438728000
H        3.751608000     -3.230536000     -2.432520000
H        2.336998000     -2.347995000     -3.029818000
F        1.307880000     -1.362195000      1.804452000
F        0.045491000     -0.125112000      3.909785000
F        1.330576000      1.303196000      1.886376000
F       -1.306525000      1.326940000      1.894242000
F       -1.349939000     -1.325103000      1.840444000
70
[NbF4(Ipr)]+ BS1
Nb      -0.000266000     -0.196018000      1.973064000
N       -1.074845000      0.087936000     -1.148914000
N        1.074699000      0.087797000     -1.148953000
C       -0.000058000      0.030361000     -0.339883000
C       -0.678106000      0.182097000     -2.468561000
H       -1.399004000      0.243276000     -3.280933000
C        0.677935000      0.182013000     -2.468583000
H        1.398833000      0.243198000     -3.280961000
C       -2.460678000      0.071533000     -0.740449000
C       -3.098510000      1.301762000     -0.503111000
C       -4.443840000      1.258374000     -0.125388000
H       -4.979465000      2.192835000      0.062983000
C       -5.110913000      0.045384000      0.012159000
H       -6.163603000      0.034959000      0.307004000
C       -4.447592000     -1.155146000     -0.223212000
H       -4.986850000     -2.099216000     -0.110232000
C       -3.102881000     -1.172459000     -0.604345000
C       -2.398228000      2.642153000     -0.675027000
H       -1.323504000      2.454526000     -0.827392000
C       -2.919565000      3.363273000     -1.922822000
H       -2.782259000      2.754476000     -2.830059000
H       -2.387455000      4.316173000     -2.067559000
H       -3.994330000      3.587223000     -1.826868000
C       -2.527519000      3.520151000      0.572155000
H       -1.958065000      4.452758000      0.437768000
H       -2.136090000      3.007975000      1.463796000
H       -3.575557000      3.798375000      0.765725000
C       -2.404862000     -2.492630000     -0.899498000
H       -1.320017000     -2.307183000     -0.938825000
C       -2.639831000     -3.533430000      0.197223000
H       -2.034037000     -4.431036000     -0.000573000
H       -3.693271000     -3.852075000      0.239674000
H       -2.358455000     -3.144242000      1.187349000
C       -2.831568000     -3.024937000     -2.272392000
H       -2.303757000     -3.963307000     -2.502962000
H       -2.610110000     -2.303580000     -3.074427000
H       -3.914228000     -3.229899000     -2.293635000
C        2.460471000      0.071418000     -0.740367000
C        3.098156000      1.301775000     -0.503202000
C        4.443339000      1.258570000     -0.124990000
H        4.978924000      2.193073000      0.063208000
C        5.110391000      0.045619000      0.013221000
H        6.162962000      0.035339000      0.308498000
C        4.447223000     -1.155005000     -0.222006000
H        4.986468000     -2.099021000     -0.108507000
C        3.102625000     -1.172497000     -0.603579000
C        2.397874000      2.641926000     -0.676966000
H        1.322661000      2.454203000     -0.825692000
C        2.916017000      3.358499000     -1.928741000
H        2.383943000      4.311122000     -2.075435000
H        2.775941000      2.746444000     -2.833378000
H        3.991167000      3.582176000     -1.836506000
C        2.530801000      3.524085000      0.566837000
H        2.141963000      3.014828000      1.461281000
H        1.960811000      4.456140000      0.430927000
H        3.579289000      3.803255000      0.756502000
C        2.404732000     -2.492797000     -0.898418000
H        1.319880000     -2.307423000     -0.938039000
C        2.639575000     -3.533217000      0.198693000
H        2.033894000     -4.430939000      0.001079000
H        2.357988000     -3.143732000      1.188638000
H        3.693037000     -3.851751000      0.241442000
C        2.831767000     -3.025521000     -2.271044000
H        2.304084000     -3.964012000     -2.501412000
H        3.914448000     -3.230401000     -2.291986000
H        2.610415000     -2.304435000     -3.073354000
F        1.507059000     -0.311367000      3.006524000
F        0.004756000      1.669070000      1.834555000
F       -1.507327000     -0.308542000      3.007285000
F       -0.000624000     -1.989340000      1.452315000
70
[NbF4(Ipr)]+ BS2
Nb      -0.000459000     -0.193567000      1.975602000
N       -1.073747000      0.091918000     -1.146378000
N        1.073665000      0.092102000     -1.146307000
C       -0.000057000      0.036744000     -0.334523000
C       -0.676411000      0.181179000     -2.467420000
H       -1.394024000      0.238167000     -3.271934000
C        0.676386000      0.181388000     -2.467366000
H        1.394042000      0.238433000     -3.271837000
C       -2.459937000      0.071521000     -0.736776000
C       -3.101702000      1.297693000     -0.507133000
C       -4.443335000      1.248953000     -0.124850000
H       -4.979757000      2.176416000      0.057304000
C       -5.102375000      0.035014000      0.020572000
H       -6.147620000      0.020476000      0.316449000
C       -4.435600000     -1.161336000     -0.214501000
H       -4.967580000     -2.101872000     -0.102078000
C       -3.094106000     -1.173382000     -0.598705000
C       -2.412909000      2.641623000     -0.694340000
H       -1.348572000      2.464846000     -0.886310000
C       -2.989128000      3.371186000     -1.914630000
H       -2.885425000      2.773770000     -2.826168000
H       -2.470010000      4.322498000     -2.068365000
H       -4.053836000      3.586851000     -1.772660000
C       -2.507971000      3.512178000      0.563302000
H       -1.970523000      4.452772000      0.405951000
H       -2.066973000      3.008584000      1.428171000
H       -3.547584000      3.760868000      0.801357000
C       -2.394756000     -2.490192000     -0.904416000
H       -1.316407000     -2.306083000     -0.961833000
C       -2.612839000     -3.536581000      0.192670000
H       -2.027157000     -4.433761000     -0.031123000
H       -3.662736000     -3.839482000      0.261991000
H       -2.298462000     -3.160091000      1.170460000
C       -2.849147000     -3.022302000     -2.270227000
H       -2.328183000     -3.955194000     -2.508033000
H       -2.643592000     -2.302891000     -3.069788000
H       -3.925874000     -3.225192000     -2.268097000
C        2.459851000      0.071818000     -0.736760000
C        3.101138000      1.298083000     -0.506233000
C        4.442864000      1.249586000     -0.124284000
H        4.979004000      2.177105000      0.058370000
C        5.102394000      0.035782000      0.020159000
H        6.147714000      0.021445000      0.315779000
C        4.436000000     -1.160655000     -0.215485000
H        4.968324000     -2.101075000     -0.103706000
C        3.094436000     -1.172942000     -0.599471000
C        2.411706000      2.641800000     -0.692631000
H        1.346821000      2.464762000     -0.881327000
C        2.984488000      3.370071000     -1.915321000
H        2.465177000      4.321372000     -2.068479000
H        2.878028000      2.771823000     -2.826003000
H        4.049667000      3.585513000     -1.776532000
C        2.510155000      3.513777000      0.563747000
H        2.072218000      3.010803000      1.430512000
H        1.971521000      4.453790000      0.406994000
H        3.550281000      3.763609000      0.798297000
C        2.395480000     -2.489864000     -0.905612000
H        1.317134000     -2.305936000     -0.963680000
C        2.613080000     -3.536126000      0.191704000
H        2.028008000     -4.433587000     -0.032566000
H        2.297650000     -3.159732000      1.169194000
H        3.663059000     -3.838517000      0.261968000
C        2.850782000     -3.021984000     -2.271107000
H        2.330062000     -3.954937000     -2.509201000
H        3.927526000     -3.224777000     -2.268291000
H        2.645672000     -2.302622000     -3.070827000
F        1.507595000     -0.304678000      3.006171000
F        0.004510000      1.671759000      1.831955000
F       -1.508568000     -0.302930000      3.006308000
F       -0.000104000     -1.983953000      1.444789000
135
[NbF4(Ipr)2]+ BS1
Nb      -0.000143000     -0.006104000     -0.008995000
N       -3.159275000     -0.727139000      0.794701000
N       -3.164378000      0.699572000     -0.804491000
C       -2.342895000     -0.011110000     -0.005108000
C       -4.483915000     -0.472524000      0.499385000
H       -5.299120000     -0.964822000      1.025042000
C       -4.487140000      0.435060000     -0.509522000
H       -5.305827000      0.921689000     -1.035045000
C       -2.706236000     -1.661929000      1.794945000
C       -2.474255000     -1.185451000      3.098140000
C       -1.980050000     -2.103514000      4.028531000
H       -1.781367000     -1.780420000      5.053567000
C       -1.742719000     -3.429237000      3.671498000
H       -1.353750000     -4.129131000      4.416084000
C       -2.011828000     -3.872907000      2.380714000
H       -1.836697000     -4.921511000      2.122513000
C       -2.504784000     -2.996539000      1.408964000
C       -2.825448000      0.239380000      3.508353000
H       -2.823894000      0.862343000      2.599721000
C       -4.241256000      0.275761000      4.098475000
H       -4.991389000     -0.115202000      3.393991000
H       -4.524595000      1.307878000      4.357395000
H       -4.294299000     -0.332670000      5.016022000
C       -1.820354000      0.864274000      4.475740000
H       -2.090735000      1.915054000      4.663237000
H       -0.802249000      0.843667000      4.062144000
H       -1.813069000      0.351848000      5.451134000
C       -2.833149000     -3.505932000      0.011183000
H       -3.161665000     -2.650033000     -0.598983000
C       -1.614951000     -4.111721000     -0.690105000
H       -1.880427000     -4.418067000     -1.714197000
H       -1.245834000     -5.005329000     -0.160907000
H       -0.786803000     -3.389749000     -0.755021000
C       -3.999152000     -4.498815000      0.062003000
H       -4.270340000     -4.824066000     -0.954386000
H       -4.890547000     -4.049811000      0.526983000
H       -3.731511000     -5.396792000      0.642146000
C       -2.718200000      1.642251000     -1.800421000
C       -2.529466000      2.977103000     -1.408628000
C       -2.043188000      3.861976000     -2.376078000
H       -1.877568000      4.910968000     -2.113170000
C       -1.767887000      3.426097000     -3.668194000
H       -1.383836000      4.132452000     -4.409232000
C       -1.992258000      2.099664000     -4.030919000
H       -1.788313000      1.782374000     -5.056714000
C       -2.479596000      1.173355000     -3.105077000
C       -2.862457000      3.477951000     -0.008816000
H       -3.188341000      2.617802000      0.596764000
C       -4.032449000      4.466257000     -0.056016000
H       -4.306948000      4.784176000      0.961807000
H       -4.920989000      4.016065000     -0.525317000
H       -3.767890000      5.369035000     -0.630071000
C       -1.647290000      4.085105000      0.696688000
H       -0.816921000      3.365500000      0.761156000
H       -1.915431000      4.387372000      1.721338000
H       -1.279921000      4.981357000      0.170774000
C       -2.815341000     -0.253518000     -3.520761000
H       -2.803042000     -0.880516000     -2.614986000
C       -1.806246000     -0.861854000     -4.494455000
H       -2.062437000     -1.915947000     -4.683083000
H       -0.786506000     -0.827513000     -4.085769000
H       -1.810944000     -0.347136000     -5.468664000
C       -4.232752000     -0.304174000     -4.106063000
H       -4.504468000     -1.338399000     -4.368992000
H       -4.296622000      0.308017000     -5.020437000
H       -4.984912000      0.074209000     -3.396888000
C        2.342558000      0.008816000      0.004879000
N        3.167447000     -0.786886000     -0.706161000
N        3.155607000      0.813843000      0.718832000
C        4.488916000     -0.483899000     -0.444584000
C        2.724856000     -1.787413000     -1.645601000
C        4.481443000      0.525766000      0.462123000
C        2.699283000      1.810226000      1.656260000
H        5.309814000     -1.005243000     -0.931975000
C        2.531337000     -1.399792000     -2.980945000
C        2.494384000     -3.092360000     -1.173080000
H        5.294494000      1.056482000      0.952558000
C        2.459403000      3.112985000      1.182792000
C        2.503213000      1.420892000      2.990786000
C        2.048994000     -2.372103000     -3.862666000
C        2.856229000      0.000558000     -3.485543000
C        2.010713000     -4.023070000     -2.096311000
C        2.835627000     -3.502687000      0.254078000
C        1.962870000      4.039278000      2.103859000
C        2.803851000      3.527427000     -0.242438000
C        2.007669000      2.388527000      3.870167000
C        2.838801000      0.023582000      3.496801000
H        1.880377000     -2.112742000     -4.912050000
C        1.781948000     -3.664715000     -3.423253000
H        3.176533000      0.610867000     -2.626635000
C        4.028309000     -0.042612000     -4.471582000
C        1.638074000      0.696891000     -4.097223000
H        1.813072000     -5.049232000     -1.776235000
H        2.815223000     -2.596100000      0.879704000
C        1.836525000     -4.485177000      0.864781000
C        4.258507000     -4.074517000      0.304261000
H        1.758207000      5.063862000      1.783091000
C        1.730909000      3.678762000      3.429524000
H        2.806161000      2.619720000     -0.866694000
C        4.215921000      4.126370000     -0.282222000
C        1.790829000      4.489183000     -0.863079000
H        1.836267000      2.127528000      4.918712000
H        3.171866000     -0.582617000      2.639865000
C        1.623113000     -0.685480000      4.098476000
C        4.003193000      0.078038000      4.491399000
H        1.401094000     -4.409662000     -4.127213000
H        4.919067000     -0.504828000     -4.018453000
H        4.296919000      0.975780000     -4.792681000
H        3.768569000     -0.621638000     -5.372601000
H        1.900385000      1.722768000     -4.400375000
H        0.805598000      0.756937000     -3.379760000
H        1.276610000      0.167320000     -4.993728000
H        2.095408000     -4.669627000      1.918973000
H        1.850537000     -5.460132000      0.351613000
H        0.812792000     -4.086617000      0.830633000
H        4.533640000     -4.333266000      1.338643000
H        5.003747000     -3.358995000     -0.075879000
H        4.330262000     -4.989220000     -0.306532000
H        1.340073000      4.420148000      4.131784000
H        4.494586000      4.388440000     -1.314809000
H        4.971395000      3.425824000      0.105517000
H        4.265319000      5.043389000      0.327355000
H        0.775476000      4.068951000     -0.839751000
H        2.056727000      4.679462000     -1.914484000
H        1.778668000      5.463987000     -0.349636000
H        1.893571000     -1.708386000      4.404535000
H        0.797738000     -0.754482000      3.373673000
H        1.247895000     -0.159166000      4.991241000
H        4.280316000     -0.937814000      4.813304000
H        3.731263000      0.653268000      5.391233000
H        4.892145000      0.549990000      4.044836000
F       -0.280325000     -0.875778000     -1.639976000
F        0.274927000      1.624232000     -0.881371000
F        0.282858000     -1.638818000      0.856371000
F       -0.278110000      0.861917000      1.623220000
135
[NbF4(Ipr)2]+ BS2
Nb      -0.001088000      0.000973000     -0.012165000
N        3.155864000      1.007626000      0.352778000
N        3.156093000     -1.017350000     -0.338784000
C        2.334430000     -0.003271000      0.002264000
C        4.481238000      0.634053000      0.231373000
H        5.288966000      1.312327000      0.451825000
C        4.481355000     -0.648975000     -0.200789000
H        5.289056000     -1.330683000     -0.410379000
C        2.698088000      2.313392000      0.760288000
C        2.442977000      2.535388000      2.122388000
C        1.944192000      3.789648000      2.473442000
H        1.731100000      4.009025000      3.514198000
C        1.721822000      4.767175000      1.509596000
H        1.331349000      5.735134000      1.806076000
C        2.012848000      4.520838000      0.174606000
H        1.852975000      5.301293000     -0.563144000
C        2.512087000      3.282891000     -0.232574000
C        2.775546000      1.496098000      3.185201000
H        2.792174000      0.511759000      2.706374000
C        4.175828000      1.769533000      3.751745000
H        4.939401000      1.766971000      2.968911000
H        4.443962000      1.008076000      4.489300000
H        4.206023000      2.746012000      4.245431000
C        1.746320000      1.422735000      4.314890000
H        2.013112000      0.612091000      4.998829000
H        0.746016000      1.223812000      3.926565000
H        1.715860000      2.344888000      4.903192000
C        2.873496000      3.044743000     -1.692661000
H        3.203937000      2.007239000     -1.804839000
C        1.679307000      3.243652000     -2.631621000
H        1.975163000      3.026463000     -3.662131000
H        1.314169000      4.275362000     -2.603269000
H        0.847814000      2.583286000     -2.372026000
C        4.047665000      3.943213000     -2.099941000
H        4.340781000      3.739359000     -3.133362000
H        4.917473000      3.776964000     -1.458432000
H        3.776486000      5.001280000     -2.031142000
C        2.698251000     -2.323314000     -0.745944000
C        2.492710000     -3.286321000      0.249567000
C        1.990385000     -4.523051000     -0.157535000
H        1.815046000     -5.298332000      0.582196000
C        1.715454000     -4.774579000     -1.494931000
H        1.322396000     -5.741485000     -1.791432000
C        1.956991000     -3.803662000     -2.460863000
H        1.756148000     -4.027281000     -3.503127000
C        2.459508000     -2.550858000     -2.109995000
C        2.833781000     -3.042018000      1.713541000
H        3.175431000     -2.007951000      1.823392000
C        3.989842000     -3.951551000      2.146946000
H        4.269067000     -3.742505000      3.183167000
H        4.871775000     -3.801725000      1.518090000
H        3.706467000     -5.006712000      2.082793000
C        1.621852000     -3.217891000      2.634221000
H        0.804033000     -2.547894000      2.356498000
H        1.903725000     -2.997226000      3.667930000
H        1.242732000     -4.244553000      2.607001000
C        2.813175000     -1.519045000     -3.173320000
H        2.825181000     -0.531904000     -2.700131000
C        1.802683000     -1.449378000     -4.319972000
H        2.080834000     -0.641196000     -5.002288000
H        0.796195000     -1.248907000     -3.948884000
H        1.781787000     -2.373527000     -4.905527000
C        4.221310000     -1.800327000     -3.715970000
H        4.502988000     -1.044481000     -4.454255000
H        4.256267000     -2.780072000     -4.202797000
H        4.972766000     -1.794658000     -2.921477000
C       -2.336563000      0.006057000     -0.004149000
N       -3.158184000      0.354158000     -1.015971000
N       -3.157853000     -0.341081000      1.007777000
C       -4.483504000      0.224324000     -0.644840000
C       -2.699498000      0.761621000     -2.321508000
C       -4.483268000     -0.209656000      0.637590000
C       -2.699787000     -0.751713000      2.312491000
H       -5.291424000      0.440271000     -1.324284000
C       -2.504472000     -0.231546000     -3.288971000
C       -2.447062000      2.124325000     -2.543042000
H       -5.290862000     -0.425670000      1.317444000
C       -2.455924000     -2.115993000      2.532450000
C       -2.501071000      0.238794000      3.282093000
C       -1.999216000      0.176208000     -4.524373000
C       -2.859438000     -1.693086000     -3.050976000
C       -1.941496000      2.475789000     -3.794408000
C       -2.788219000      3.186115000     -1.505197000
C       -1.955497000     -2.472779000      3.784412000
C       -2.802216000     -3.174293000      1.492983000
C       -2.000624000     -0.174114000      4.517694000
C       -2.848185000      1.702767000      3.047120000
H       -1.831849000     -0.561733000     -5.303079000
C       -1.710902000      1.511868000     -4.770004000
H       -3.198802000     -1.804875000     -2.016351000
C       -4.022777000     -2.110046000     -3.958959000
C       -1.657208000     -2.624830000     -3.235634000
H       -1.729649000      3.516857000     -4.013295000
H       -2.805083000      2.707731000     -0.520698000
C       -1.765250000      4.321201000     -1.429217000
C       -4.190141000      3.746278000     -1.783341000
H       -1.751028000     -3.515636000      4.002033000
C       -1.720658000     -1.511899000      4.761835000
H       -2.819720000     -2.693565000      0.509531000
C       -4.205641000     -3.729963000      1.772358000
C       -1.782572000     -4.312057000      1.412513000
H       -1.830722000      0.561534000      5.298040000
H       -3.186367000      1.818857000      2.012573000
C       -1.641045000      2.627550000      3.235373000
C       -4.009690000      2.123939000      3.955502000
H       -1.315472000      1.808781000     -5.735812000
H       -4.897949000     -1.473347000     -3.802725000
H       -4.311527000     -3.144616000     -3.754741000
H       -3.742207000     -2.042723000     -5.014671000
H       -1.948624000     -3.656786000     -3.019273000
H       -0.834477000     -2.358584000     -2.566867000
H       -1.281311000     -2.596220000     -4.263482000
H       -2.035781000      5.001617000     -0.616856000
H       -1.738402000      4.912049000     -2.349832000
H       -0.762927000      3.937951000     -1.231257000
H       -4.463442000      4.483417000     -1.023315000
H       -4.950779000      2.960618000     -1.782347000
H       -4.219394000      4.239147000     -2.760259000
H       -1.329055000     -1.812682000      5.728012000
H       -4.483219000     -4.464333000      1.011210000
H       -4.962950000     -2.941049000      1.774421000
H       -4.235147000     -4.224691000      2.748312000
H       -0.780285000     -3.931466000      1.209217000
H       -2.058857000     -4.992456000      0.602063000
H       -1.752101000     -4.902163000      2.333517000
H       -1.926433000      3.661622000      3.021088000
H       -0.818554000      2.358361000      2.567594000
H       -1.266764000      2.594318000      4.263688000
H       -4.292998000      3.160375000      3.753091000
H       -3.730083000      2.053236000      5.011254000
H       -4.888038000      1.492050000      3.797527000
F        0.292202000     -0.035242000     -1.857506000
F       -0.288008000     -1.845578000      0.018708000
F       -0.280404000      1.848486000     -0.054123000
F        0.271710000      0.037481000      1.836377000
7
[NbF6]- BS1
Nb       0.000000000      0.000000000      0.000000000
F        0.000000000      0.000000000      1.898575000
F        0.000000000      1.898575000      0.000000000
F        0.000000000      0.000000000     -1.898575000
F        1.898575000      0.000000000      0.000000000
F       -1.898575000      0.000000000      0.000000000
F        0.000000000     -1.898575000      0.000000000
7
[NbF6]- BS2
Nb       0.000000000      0.000000000      0.000000000
F        0.000000000      0.000000000      1.900575000
F        0.000000000      1.900575000      0.000000000
F        0.000000000      0.000000000     -1.900575000
F        1.900575000      0.000000000      0.000000000
F       -1.900575000      0.000000000      0.000000000
F        0.000000000     -1.900575000      0.000000000



6
NbCl5 BS1
Nb       0.000075000      0.042849000      0.000000000
Cl      -0.000131000      0.072979000      2.333630000
Cl      -1.825094000     -1.308296000      0.000000000
Cl      -0.000131000      0.072979000     -2.333630000
Cl      -0.000131000      2.366966000      0.000000000
Cl       1.825307000     -1.307971000      0.000000000
6
NbCl5 BS2
Nb       0.000013000      0.042401000      0.000000000
Cl       0.000013000      0.076677000      2.341417000
Cl      -1.822092000     -1.311227000      0.000000000
Cl       0.000013000      0.076677000     -2.341417000
Cl       0.000543000      2.367673000      0.000000000
Cl       1.821493000     -1.312062000      0.000000000
12
Nb2Cl10 BS1
Nb       0.000000000      0.000000000      2.049678000
Cl      -2.280951000      0.000000000      1.740727000
Cl       2.280951000      0.000000000      1.740727000
Cl       0.000000000      1.766032000      3.440969000
Cl       0.000000000     -1.766032000      3.440969000
Cl       0.000000000      1.627231000     -0.000542000
Cl       0.000000000     -1.627231000     -0.000542000
Nb       0.000000000      0.000000000     -2.048518000
Cl      -2.281941000      0.000000000     -1.743239000
Cl       2.281941000      0.000000000     -1.743239000
Cl       0.000000000      1.767129000     -3.439313000
Cl       0.000000000     -1.767129000     -3.439313000
12
Nb2Cl10 BS2
Nb       0.000000000      0.000000000      2.060978000
Cl      -2.281234000      0.000000000      1.744690000
Cl       2.281234000      0.000000000      1.744690000
Cl       0.000000000      1.764834000      3.450277000
Cl       0.000000000     -1.764834000      3.450277000
Cl       0.000000000      1.632749000     -0.000192000
Cl       0.000000000     -1.632749000     -0.000192000
Nb       0.000000000      0.000000000     -2.060494000
Cl      -2.281534000      0.000000000     -1.745455000
Cl       2.281534000      0.000000000     -1.745455000
Cl       0.000000000      1.764936000     -3.449904000
Cl       0.000000000     -1.764936000     -3.449904000
71
NbCl5(Ipr) BS1
Nb       0.000210000     -0.210855000      1.835329000
N       -1.072965000      0.127481000     -1.392832000
N        1.072685000      0.127487000     -1.392989000
C       -0.000080000      0.049654000     -0.557456000
C       -0.674602000      0.245188000     -2.711429000
H       -1.396389000      0.318106000     -3.521426000
C        0.674137000      0.245189000     -2.711526000
H        1.395812000      0.318187000     -3.521617000
C       -2.492703000      0.123923000     -1.112538000
C       -3.137159000      1.356777000     -0.915347000
C       -4.523419000      1.335507000     -0.739088000
H       -5.059713000      2.274440000     -0.578717000
C       -5.232371000      0.139181000     -0.769339000
H       -6.316928000      0.144997000     -0.630245000
C       -4.567022000     -1.063537000     -0.980627000
H       -5.136707000     -1.996312000     -1.007855000
C       -3.181242000     -1.099133000     -1.160111000
C       -2.391098000      2.683532000     -0.918947000
H       -1.318753000      2.472400000     -0.788019000
C       -2.565845000      3.396880000     -2.264586000
H       -2.206115000      2.780428000     -3.103035000
H       -2.004481000      4.344458000     -2.275407000
H       -3.627629000      3.628860000     -2.449029000
C       -2.811129000      3.588129000      0.241628000
H       -2.157166000      4.473144000      0.285316000
H       -2.735108000      3.061600000      1.205205000
H       -3.845230000      3.949706000      0.124595000
C       -2.482420000     -2.426452000     -1.415892000
H       -1.401147000     -2.275293000     -1.275229000
C       -2.915152000     -3.505239000     -0.420260000
H       -2.300446000     -4.409462000     -0.551239000
H       -3.966858000     -3.798214000     -0.567763000
H       -2.794619000     -3.158583000      0.617575000
C       -2.705810000     -2.886021000     -2.861008000
H       -2.176953000     -3.833151000     -3.051467000
H       -2.340865000     -2.141941000     -3.586178000
H       -3.777756000     -3.050814000     -3.058509000
C        2.492445000      0.124038000     -1.112818000
C        3.136796000      1.356972000     -0.915863000
C        4.523064000      1.335854000     -0.739611000
H        5.059289000      2.274864000     -0.579463000
C        5.232096000      0.139571000     -0.769521000
H        6.316640000      0.145484000     -0.630339000
C        4.566842000     -1.063250000     -0.980553000
H        5.136593000     -1.995992000     -1.007461000
C        3.181091000     -1.098979000     -1.160187000
C        2.390620000      2.683667000     -0.919621000
H        1.318293000      2.472444000     -0.788627000
C        2.565219000      3.396843000     -2.265363000
H        2.003734000      4.344348000     -2.276295000
H        2.205522000      2.780217000     -3.103700000
H        3.626958000      3.628939000     -2.449917000
C        2.810627000      3.588439000      0.240836000
H        2.734600000      3.062029000      1.204475000
H        2.156642000      4.473447000      0.284407000
H        3.844715000      3.950022000      0.123745000
C        2.482394000     -2.426365000     -1.415901000
H        1.401144000     -2.275396000     -1.274892000
C        2.915568000     -3.505284000     -0.420629000
H        2.300884000     -4.409527000     -0.551578000
H        2.795370000     -3.158856000      0.617325000
H        3.967238000     -3.798183000     -0.568547000
C        2.705487000     -2.885661000     -2.861160000
H        2.176748000     -3.832853000     -3.051639000
H        3.777424000     -3.050226000     -3.058913000
H        2.340257000     -2.141546000     -3.586146000
Cl       0.000194000     -0.490178000      4.177398000
Cl       0.000298000     -2.473337000      1.232430000
Cl      -2.325027000     -0.219949000      1.957456000
Cl       0.000269000      2.127605000      1.756744000
Cl       2.325464000     -0.219908000      1.957406000
71
NbCl5(Ipr) BS2
Nb       0.000003000     -0.197134000      1.845019000
N       -1.072506000      0.114729000     -1.377534000
N        1.072534000      0.114733000     -1.377548000
C        0.000019000      0.044022000     -0.538905000
C       -0.672822000      0.221880000     -2.696911000
H       -1.391435000      0.287618000     -3.499401000
C        0.672829000      0.221872000     -2.696920000
H        1.391430000      0.287596000     -3.499422000
C       -2.495814000      0.114440000     -1.106383000
C       -3.137415000      1.348315000     -0.928568000
C       -4.523634000      1.330672000     -0.770651000
H       -5.056603000      2.266529000     -0.627424000
C       -5.232954000      0.136913000     -0.801408000
H       -6.312566000      0.145642000     -0.678322000
C       -4.568673000     -1.066524000     -0.998190000
H       -5.136384000     -1.992475000     -1.031515000
C       -3.182944000     -1.105818000     -1.159171000
C       -2.389306000      2.673143000     -0.940079000
H       -1.322970000      2.467448000     -0.798551000
C       -2.557281000      3.371081000     -2.296484000
H       -2.186301000      2.750458000     -3.118741000
H       -2.005827000      4.317006000     -2.309567000
H       -3.613492000      3.590506000     -2.489581000
C       -2.825510000      3.595508000      0.202668000
H       -2.170652000      4.472060000      0.242525000
H       -2.770766000      3.084817000      1.169102000
H       -3.849708000      3.957546000      0.062049000
C       -2.484186000     -2.433480000     -1.409831000
H       -1.408465000     -2.288672000     -1.264152000
C       -2.931937000     -3.515819000     -0.422225000
H       -2.320777000     -4.414764000     -0.552735000
H       -3.976620000     -3.802585000     -0.583466000
H       -2.824246000     -3.177152000      0.613031000
C       -2.705734000     -2.891541000     -2.857492000
H       -2.186716000     -3.837880000     -3.041851000
H       -2.333186000     -2.153849000     -3.575932000
H       -3.772538000     -3.045775000     -3.055448000
C        2.495846000      0.114441000     -1.106427000
C        3.137467000      1.348319000     -0.928731000
C        4.523691000      1.330664000     -0.770833000
H        5.056685000      2.266520000     -0.627706000
C        5.232985000      0.136888000     -0.801491000
H        6.312599000      0.145607000     -0.678425000
C        4.568674000     -1.066559000     -0.998129000
H        5.136363000     -1.992526000     -1.031359000
C        3.182942000     -1.105840000     -1.159083000
C        2.389348000      2.673143000     -0.940360000
H        1.323011000      2.467434000     -0.798884000
C        2.557390000      3.371006000     -2.296797000
H        2.005918000      4.316920000     -2.309964000
H        2.186468000      2.750329000     -3.119041000
H        3.613608000      3.590440000     -2.489844000
C        2.825417000      3.595589000      0.202372000
H        2.770662000      3.084937000      1.168829000
H        2.170490000      4.472092000      0.242152000
H        3.849592000      3.957706000      0.061793000
C        2.484135000     -2.433522000     -1.409514000
H        1.408421000     -2.288656000     -1.263825000
C        2.931881000     -3.515716000     -0.421741000
H        2.320704000     -4.414670000     -0.552099000
H        2.824213000     -3.176885000      0.613462000
H        3.976555000     -3.802526000     -0.582952000
C        2.705627000     -2.891826000     -2.857107000
H        2.186570000     -3.838175000     -3.041298000
H        3.772420000     -3.046132000     -3.055069000
H        2.333087000     -2.154237000     -3.575657000
Cl      -0.000029000     -0.466315000      4.203762000
Cl      -0.000142000     -2.466880000      1.273102000
Cl      -2.325323000     -0.203004000      1.969633000
Cl       0.000166000      2.140489000      1.770272000
Cl       2.325322000     -0.203318000      1.969669000
70
[NbCl4(IPr)]+ BS1
Nb       0.000010000     -0.368358000      1.748441000
N       -1.077810000      0.160320000     -1.344863000
N        1.077826000      0.160207000     -1.344977000
C        0.000051000      0.050844000     -0.540581000
C       -0.677229000      0.321709000     -2.658185000
H       -1.394426000      0.423976000     -3.469536000
C        0.677138000      0.321669000     -2.658258000
H        1.394262000      0.423811000     -3.469688000
C       -2.467722000      0.181741000     -0.936781000
C       -3.039943000      1.423034000     -0.594932000
C       -4.377693000      1.417195000     -0.190732000
H       -4.860757000      2.357058000      0.086247000
C       -5.108732000      0.234187000     -0.143688000
H       -6.153714000      0.254369000      0.176914000
C       -4.523037000     -0.970533000     -0.515944000
H       -5.117450000     -1.887115000     -0.492171000
C       -3.187888000     -1.026669000     -0.928031000
C       -2.285750000      2.738977000     -0.731760000
H       -1.207295000      2.524300000     -0.667023000
C       -2.553216000      3.361531000     -2.108379000
H       -2.260103000      2.690827000     -2.930011000
H       -1.989838000      4.300821000     -2.221041000
H       -3.624611000      3.589886000     -2.228113000
C       -2.613446000      3.737663000      0.379898000
H       -1.925536000      4.595335000      0.324949000
H       -2.514280000      3.284541000      1.377829000
H       -3.635955000      4.135229000      0.282668000
C       -2.593946000     -2.339727000     -1.417060000
H       -1.496968000     -2.252493000     -1.383687000
C       -2.984065000     -3.530398000     -0.538772000
H       -2.415600000     -4.423131000     -0.841705000
H       -4.053032000     -3.775921000     -0.638457000
H       -2.775767000     -3.337681000      0.524802000
C       -2.993145000     -2.588679000     -2.876983000
H       -2.537072000     -3.520251000     -3.246423000
H       -2.670487000     -1.769092000     -3.537285000
H       -4.086961000     -2.684485000     -2.971491000
C        2.467722000      0.181905000     -0.936806000
C        3.039684000      1.423369000     -0.595120000
C        4.377375000      1.417827000     -0.190736000
H        4.860241000      2.357826000      0.086127000
C        5.108620000      0.234950000     -0.143383000
H        6.153556000      0.255388000      0.177352000
C        4.523194000     -0.969935000     -0.515508000
H        5.117746000     -1.886423000     -0.491498000
C        3.188116000     -1.026362000     -0.927790000
C        2.285302000      2.739159000     -0.732329000
H        1.206870000      2.524343000     -0.667649000
C        2.552816000      3.361466000     -2.109057000
H        1.989315000      4.300652000     -2.221958000
H        2.259883000      2.690562000     -2.930588000
H        3.624191000      3.589950000     -2.228717000
C        2.612709000      3.738167000      0.379131000
H        2.513552000      3.285255000      1.377159000
H        1.924622000      4.595678000      0.323918000
H        3.635146000      4.135918000      0.281892000
C        2.594466000     -2.339615000     -1.416662000
H        1.497469000     -2.252592000     -1.383417000
C        2.984764000     -3.530040000     -0.538142000
H        2.416629000     -4.422992000     -0.841047000
H        2.776206000     -3.337224000      0.525364000
H        4.053829000     -3.775243000     -0.637586000
C        2.993861000     -2.588706000     -2.876510000
H        2.537976000     -3.520396000     -3.245886000
H        4.087702000     -2.684346000     -2.970901000
H        2.671147000     -1.769245000     -3.536940000
Cl       0.000056000     -2.532136000      0.959625000
Cl      -1.784334000     -0.641920000      3.092985000
Cl      -0.000070000      1.933160000      1.867792000
Cl       1.784283000     -0.641839000      3.093070000
70
[NbCl4(IPr)]+ BS2
Nb       0.000068000     -0.356640000      1.750037000
N       -1.077798000      0.151952000     -1.336839000
N        1.077792000      0.151939000     -1.336901000
C        0.000018000      0.049174000     -0.531142000
C       -0.675841000      0.305041000     -2.651295000
H       -1.390010000      0.400548000     -3.455168000
C        0.675764000      0.305011000     -2.651335000
H        1.389890000      0.400449000     -3.455254000
C       -2.470806000      0.175867000     -0.933780000
C       -3.042444000      1.418008000     -0.606588000
C       -4.383375000      1.416600000     -0.221510000
H       -4.864759000      2.353737000      0.041211000
C       -5.115929000      0.236780000     -0.178549000
H       -6.159114000      0.260533000      0.123837000
C       -4.528554000     -0.968962000     -0.536857000
H       -5.121329000     -1.878777000     -0.519068000
C       -3.190268000     -1.029534000     -0.930025000
C       -2.284826000      2.731669000     -0.738948000
H       -1.211895000      2.521252000     -0.666675000
C       -2.546492000      3.354880000     -2.118036000
H       -2.241392000      2.690246000     -2.932129000
H       -1.992469000      4.293354000     -2.221171000
H       -3.612897000      3.572469000     -2.243310000
C       -2.626369000      3.733584000      0.368361000
H       -1.929573000      4.576584000      0.328337000
H       -2.557141000      3.279790000      1.361559000
H       -3.635884000      4.140314000      0.247282000
C       -2.594250000     -2.345335000     -1.407187000
H       -1.502701000     -2.260636000     -1.379085000
C       -2.987834000     -3.529491000     -0.518273000
H       -2.416079000     -4.416459000     -0.808633000
H       -4.049172000     -3.776778000     -0.624831000
H       -2.790106000     -3.326229000      0.538871000
C       -3.002759000     -2.609619000     -2.863447000
H       -2.553111000     -3.541662000     -3.220355000
H       -2.682398000     -1.801977000     -3.529403000
H       -4.091141000     -2.702676000     -2.948111000
C        2.470815000      0.175969000     -0.933904000
C        3.042363000      1.418173000     -0.606819000
C        4.383312000      1.416891000     -0.221802000
H        4.864642000      2.354084000      0.040817000
C        5.115944000      0.237120000     -0.178733000
H        6.159133000      0.260974000      0.123630000
C        4.528630000     -0.968703000     -0.536865000
H        5.121448000     -1.878488000     -0.518953000
C        3.190342000     -1.029394000     -0.930014000
C        2.284606000      2.731749000     -0.739191000
H        1.211695000      2.521203000     -0.666938000
C        2.546204000      3.354979000     -2.118282000
H        1.992046000      4.293371000     -2.221435000
H        2.241209000      2.690283000     -2.932366000
H        3.612579000      3.572721000     -2.243545000
C        2.626001000      3.733709000      0.368134000
H        2.556845000      3.279894000      1.361327000
H        1.929079000      4.576605000      0.328121000
H        3.635454000      4.140590000      0.247055000
C        2.594357000     -2.345299000     -1.406940000
H        1.502806000     -2.260656000     -1.378780000
C        2.988045000     -3.529302000     -0.517876000
H        2.416345000     -4.416352000     -0.808092000
H        2.790331000     -3.325906000      0.539246000
H        4.049398000     -3.776530000     -0.624425000
C        3.002777000     -2.609785000     -2.863188000
H        2.553177000     -3.541921000     -3.219912000
H        4.091160000     -2.702765000     -2.947925000
H        2.682292000     -1.802275000     -3.529244000
Cl       0.000181000     -2.529900000      0.982631000
Cl      -1.783840000     -0.627447000      3.099063000
Cl      -0.000154000      1.946150000      1.878164000
Cl       1.783946000     -0.627189000      3.099126000
135
[NbCl4(Ipr)2]+ BS1
Nb      -0.000134000     -0.000025000     -0.000745000
N       -3.214841000     -0.700129000     -0.816992000
N       -3.217031000      0.694539000      0.814960000
C       -2.387175000     -0.002385000     -0.000260000
C       -4.540213000     -0.439371000     -0.518617000
H       -5.355670000     -0.896723000     -1.073893000
C       -4.541590000      0.432139000      0.514358000
H       -5.358521000      0.888426000      1.068340000
C       -2.843677000     -1.590904000     -1.893285000
C       -2.738348000     -2.967981000     -1.622758000
C       -2.352914000     -3.797123000     -2.680298000
H       -2.246731000     -4.871571000     -2.512063000
C       -2.117290000     -3.279253000     -3.950265000
H       -1.818043000     -3.947623000     -4.762192000
C       -2.281750000     -1.920667000     -4.197121000
H       -2.117713000     -1.533893000     -5.206187000
C       -2.650999000     -1.043429000     -3.173560000
C       -3.113987000     -3.568871000     -0.274007000
H       -3.021322000     -2.779396000      0.488505000
C       -4.578027000     -4.029153000     -0.294644000
H       -5.268672000     -3.207198000     -0.535265000
H       -4.866435000     -4.436343000      0.686992000
H       -4.724054000     -4.820612000     -1.047640000
C       -2.205845000     -4.724227000      0.151180000
H       -2.443411000     -5.025235000      1.183117000
H       -1.142218000     -4.444801000      0.116812000
H       -2.348232000     -5.611050000     -0.486456000
C       -2.878286000      0.431739000     -3.476549000
H       -2.875672000      0.982872000     -2.523247000
C       -1.775123000      1.038592000     -4.345837000
H       -1.934398000      2.122860000     -4.452645000
H       -1.766169000      0.607187000     -5.359368000
H       -0.780777000      0.887059000     -3.897756000
C       -4.256100000      0.630453000     -4.120062000
H       -4.443100000      1.698996000     -4.309389000
H       -5.064536000      0.252724000     -3.474991000
H       -4.317949000      0.098121000     -5.083187000
C       -2.848942000      1.585474000      1.892199000
C       -2.656506000      1.037756000      3.172449000
C       -2.289446000      1.915058000      4.196668000
H       -2.125282000      1.528027000      5.205632000
C       -2.127290000      3.274107000      3.950644000
H       -1.829788000      3.942540000      4.763162000
C       -2.362901000      3.792201000      2.680799000
H       -2.258448000      4.866926000      2.513110000
C       -2.745812000      2.962860000      1.622472000
C       -2.882045000     -0.437764000      3.474577000
H       -2.878004000     -0.988572000      2.521121000
C       -4.260107000     -0.638364000      4.116992000
H       -4.445910000     -1.707179000      4.305979000
H       -5.068523000     -0.261528000      3.471380000
H       -4.323299000     -0.106271000      5.080164000
C       -1.778918000     -1.043462000      4.344598000
H       -0.784381000     -0.890088000      3.897557000
H       -1.936660000     -2.128051000      4.450438000
H       -1.771620000     -0.612788000      5.358478000
C       -3.119948000      3.564001000      0.273451000
H       -3.025245000      2.775104000     -0.489409000
C       -2.212170000      4.720561000     -0.149231000
H       -2.448375000      5.022356000     -1.181248000
H       -1.148345000      4.442073000     -0.113468000
H       -2.356358000      5.606607000      0.489113000
C       -4.584411000      4.022996000      0.291944000
H       -4.871378000      4.430863000     -0.689830000
H       -4.732492000      4.813638000      1.045393000
H       -5.274817000      3.200244000      0.530528000
Cl      -0.434148000      1.919816000     -1.210280000
Cl       0.433908000     -1.208621000     -1.921118000
Cl      -0.428999000     -1.921149000      1.208494000
Cl       0.428499000      1.210039000      1.919922000
C        2.386991000      0.002104000      0.001140000
N        3.214909000      0.819506000     -0.695541000
N        3.216639000     -0.813308000      0.698138000
C        4.540191000      0.521745000     -0.433598000
C        2.843999000      1.896212000     -1.585975000
C        4.541299000     -0.511942000      0.437050000
C        2.848583000     -1.891312000      1.588127000
H        5.355777000      1.077818000     -0.889740000
C        2.649388000      3.176005000     -1.037938000
C        2.740680000      1.626585000     -2.963380000
H        5.358062000     -1.065924000      0.893649000
C        2.743942000     -1.622270000      2.965494000
C        2.658023000     -3.171461000      1.039623000
C        2.279607000      4.199617000     -1.914859000
C        2.875438000      3.478722000      0.437400000
C        2.354815000      2.684186000     -3.792247000
C        3.118239000      0.278715000     -3.564985000
C        2.361338000     -2.681335000      3.794019000
C        3.116764000     -0.273157000      3.567319000
C        2.291574000     -4.196565000      1.916207000
C        2.885028000     -3.472650000     -0.435934000
H        2.113802000      5.208206000     -1.527550000
C        2.116847000      3.953455000     -3.273782000
H        2.872796000      2.525428000      0.988506000
C        4.252858000      4.122782000      0.637082000
C        1.771550000      4.347674000      1.043325000
H        2.250050000      2.516515000     -4.866932000
H        3.025959000     -0.484581000     -2.776217000
C        2.211225000     -0.146249000     -4.721288000
C        4.582542000      0.301303000     -4.024365000
H        2.255748000     -2.514280000      4.868714000
C        2.127819000     -3.951299000      3.275186000
H        3.023523000      0.489585000      2.778139000
C        4.580401000     -0.291447000      4.028967000
C        2.206736000      0.149901000      4.721958000
H        2.129190000     -5.205597000      1.528626000
H        2.880934000     -2.518865000     -0.986178000
C        1.782796000     -4.342866000     -1.043136000
C        4.263619000     -4.114062000     -0.635892000
H        1.817183000      4.765440000     -3.941894000
H        5.061795000      3.478145000      0.259675000
H        4.439135000      4.311908000      1.705787000
H        4.314659000      5.086081000      0.105052000
H        1.929756000      4.454262000      2.127775000
H        0.777469000      3.899372000      0.890737000
H        1.762839000      5.361311000      0.612120000
H        2.449877000     -1.177709000     -5.023069000
H        2.353620000      0.492358000     -5.607420000
H        1.147403000     -0.113055000     -4.442465000
H        4.872188000     -0.679635000     -4.432356000
H        5.272409000      0.541756000     -3.201706000
H        4.728367000      1.055233000     -4.814971000
H        1.830790000     -4.764463000      3.943041000
H        4.866579000      0.690392000      4.437235000
H        5.272257000     -0.530078000      3.207449000
H        4.727137000     -1.044817000      4.819936000
H        1.143459000      0.113640000      4.441467000
H        2.442057000      1.182165000      5.023604000
H        2.349431000     -0.487855000      5.608650000
H        1.941664000     -4.448283000     -2.127602000
H        0.787897000     -3.896338000     -0.890587000
H        1.775523000     -5.356877000     -0.612810000
H        4.450357000     -4.302239000     -1.704687000
H        4.327082000     -5.077533000     -0.104376000
H        5.071288000     -3.468112000     -0.258024000
135
[NbCl4(Ipr)2]+ BS2
Nb       0.000099000      0.000610000     -0.004403000
N        3.220990000      0.720246000     -0.791104000
N        3.218818000     -0.724269000      0.795028000
C        2.388265000     -0.001711000      0.001182000
C        4.546013000      0.448110000     -0.498010000
H        5.354829000      0.918588000     -1.035884000
C        4.544653000     -0.453142000      0.504549000
H        5.351963000     -0.924322000      1.044073000
C        2.864143000      1.647515000     -1.842918000
C        2.776389000      3.013952000     -1.531195000
C        2.426077000      3.880729000     -2.567562000
H        2.337662000      4.944888000     -2.368870000
C        2.204530000      3.406874000     -3.854850000
H        1.935110000      4.100526000     -4.646618000
C        2.349688000      2.055452000     -4.139978000
H        2.200585000      1.704753000     -5.157397000
C        2.686999000      1.142862000     -3.139756000
C        3.132868000      3.567004000     -0.157734000
H        3.030986000      2.759508000      0.575648000
C        4.596785000      4.033029000     -0.145084000
H        5.288773000      3.222854000     -0.394015000
H        4.864541000      4.413934000      0.845838000
H        4.747887000      4.838867000     -0.872010000
C        2.220017000      4.712960000      0.289263000
H        2.433006000      4.966971000      1.332495000
H        1.161768000      4.446018000      0.214414000
H        2.386590000      5.617469000     -0.305400000
C        2.903932000     -0.323487000     -3.485893000
H        2.889790000     -0.904388000     -2.557351000
C        1.805057000     -0.891446000     -4.389116000
H        1.957042000     -1.967280000     -4.523838000
H        1.816432000     -0.431732000     -5.383091000
H        0.812175000     -0.742696000     -3.952307000
C        4.284863000     -0.510451000     -4.129976000
H        4.461543000     -1.567642000     -4.352942000
H        5.086798000     -0.162631000     -3.470609000
H        4.352643000      0.051470000     -5.068304000
C        2.859827000     -1.650580000      1.846874000
C        2.680377000     -1.144735000      3.142866000
C        2.340762000     -2.056371000      4.143194000
H        2.189675000     -1.704718000      5.160014000
C        2.195696000     -3.407988000      3.858893000
H        1.924502000     -4.100882000      4.650722000
C        2.419253000     -3.882955000      2.572351000
H        2.330565000     -4.947218000      2.374312000
C        2.771649000     -3.017092000      1.535925000
C        2.896176000      0.321980000      3.488212000
H        2.889346000      0.901509000      2.558724000
C        4.272594000      0.508655000      4.141970000
H        4.448998000      1.566108000      4.363903000
H        5.078843000      0.158317000      3.489228000
H        4.332889000     -0.051245000      5.082014000
C        1.791217000      0.892290000      4.382463000
H        0.801663000      0.745913000      3.937415000
H        1.944469000      1.967775000      4.518608000
H        1.793347000      0.432335000      5.376394000
C        3.128993000     -3.570894000      0.163001000
H        3.030469000     -2.763004000     -0.570382000
C        2.213562000     -4.714004000     -0.285891000
H        2.428668000     -4.969363000     -1.328362000
H        1.156029000     -4.443285000     -0.214319000
H        2.375270000     -5.618719000      0.309804000
C        4.591668000     -4.040809000      0.152652000
H        4.860103000     -4.422091000     -0.837943000
H        4.739535000     -4.847242000      0.879586000
H        5.285272000     -3.232438000      0.403008000
Cl       0.423630000     -1.877407000     -1.281007000
Cl      -0.424313000      1.275809000     -1.883138000
Cl       0.422287000      1.879836000      1.270680000
Cl      -0.421238000     -1.275770000      1.874225000
C       -2.388047000      0.001844000     -0.001124000
N       -3.220310000     -0.791612000     -0.722295000
N       -3.219069000      0.795611000      0.721020000
C       -4.545509000     -0.499254000     -0.450196000
C       -2.863006000     -1.844727000     -1.647864000
C       -4.544729000      0.503890000      0.450401000
C       -2.860581000      1.847127000      1.647943000
H       -5.354001000     -1.038099000     -0.920130000
C       -2.684658000     -3.140498000     -1.140858000
C       -2.775599000     -1.535350000     -3.014811000
H       -5.352385000      1.043016000      0.921436000
C       -2.772466000      1.535272000      3.014297000
C       -2.682352000      3.143704000      1.143159000
C       -2.346636000     -4.142064000     -2.051686000
C       -2.901203000     -3.484205000      0.326132000
C       -2.424873000     -2.573056000     -3.879830000
C       -3.132164000     -0.162851000     -3.570129000
C       -2.421314000      2.571402000      3.881011000
C       -3.129362000      0.161888000      3.567276000
C       -2.344074000      4.143704000      2.055653000
C       -2.898474000      3.489967000     -0.323282000
H       -2.196537000     -5.158717000     -1.699174000
C       -2.202165000     -3.859289000     -3.403686000
H       -2.889621000     -2.554489000      0.905202000
C       -4.280645000     -4.131298000      0.513784000
C       -1.800319000     -4.383511000      0.896380000
H       -2.336801000     -2.376218000     -4.944362000
H       -3.031064000      0.571761000     -2.763657000
C       -2.218464000      0.282628000     -4.715987000
C       -4.595718000     -0.151302000     -4.037306000
H       -2.332759000      2.372653000      4.945156000
C       -2.198964000      3.858537000      3.407070000
H       -3.028119000     -0.571460000      2.759678000
C       -4.593092000      0.149859000      4.033851000
C       -2.216179000     -0.285778000      4.712682000
H       -2.194120000      5.160982000      1.704859000
H       -2.888515000      2.561106000     -0.903765000
C       -1.795968000      4.388238000     -0.892093000
C       -4.276736000      4.139804000     -0.509977000
H       -1.932247000     -4.652105000     -4.095949000
H       -5.084011000     -3.474620000      0.164174000
H       -4.457323000     -4.352481000      1.571352000
H       -4.345843000     -5.070960000     -0.046203000
H       -1.953088000     -4.517354000      1.972217000
H       -0.808547000     -3.943967000      0.748282000
H       -1.808257000     -5.378080000      0.437872000
H       -2.431819000      1.325262000     -4.972135000
H       -2.383731000     -0.313856000     -5.619538000
H       -1.160448000      0.208919000     -4.447782000
H       -4.863470000      0.838961000     -4.419926000
H       -5.288245000     -0.399213000     -3.227277000
H       -4.746008000     -0.879500000     -4.842150000
H       -1.928820000      4.650137000      4.100635000
H       -4.861310000     -0.841107000      4.414319000
H       -5.285179000      0.399662000      3.224016000
H       -4.743507000      0.876449000      4.840123000
H       -1.158065000     -0.212626000      4.444759000
H       -2.430433000     -1.328577000      4.967423000
H       -2.381114000      0.309617000      5.617014000
H       -1.948690000      4.524428000     -1.967644000
H       -0.804984000      3.946585000     -0.744988000
H       -1.801954000      5.381923000     -0.431634000
H       -4.453077000      4.362701000     -1.567238000
H       -4.340234000      5.078868000      0.051219000
H       -5.081259000      3.484143000     -0.161120000
7
[NbCl6]- BS1
Nb       0.000000000      0.000000000      0.000000000
Cl       0.000000000      0.000000000      2.361465000
Cl       0.000000000      2.361465000      0.000000000
Cl       2.361465000      0.000000000      0.000000000
Cl       0.000000000      0.000000000     -2.361465000
Cl      -2.361465000      0.000000000      0.000000000
Cl       0.000000000     -2.361465000      0.000000000
7
[NbCl6]- BS2
Nb       0.000000000      0.000000000      0.000000000
Cl       0.000000000      0.000000000      2.364292000
Cl       0.000000000      2.364292000      0.000000000
Cl       2.364292000      0.000000000      0.000000000
Cl       0.000000000      0.000000000     -2.364292000
Cl      -2.364292000      0.000000000      0.000000000
Cl       0.000000000     -2.364292000      0.000000000



6
NbBr5 BS2
Nb      -0.008895000      0.032190000      0.000000000
Br       0.013510000      0.127450000      2.517592000
Br       0.013510000      0.127450000     -2.517592000
Br       0.013510000      2.550539000      0.000000000
Br       1.932971000     -1.432346000      0.000000000
Br      -1.963080000     -1.410801000      0.000000000
12
Nb2Br10 BS2
Nb       0.000000000      0.000000000      2.201971000
Br      -2.450663000      0.000000000      1.859965000
Br       2.450663000      0.000000000      1.859965000
Br       0.000000000      1.904905000      3.680498000
Br       0.000000000     -1.904905000      3.680498000
Br       0.000000000      1.767159000     -0.000066000
Br       0.000000000     -1.767159000     -0.000066000
Nb       0.000000000      0.000000000     -2.201683000
Br      -2.450813000      0.000000000     -1.860245000
Br       2.450813000      0.000000000     -1.860245000
Br       0.000000000      1.904921000     -3.680321000
Br       0.000000000     -1.904921000     -3.680321000
71
NbBr5(Ipr) BS1
Nb       0.000051000      1.401687000     -0.000669000
Br       0.000081000      3.947488000     -0.000679000
Br      -2.475670000      1.598487000     -0.001402000
Br       0.000208000      1.053757000     -2.471278000
Br       2.475757000      1.598385000     -0.001069000
Br      -0.000116000      1.055786000      2.470169000
N        1.073480000     -1.878091000      0.000849000
N       -1.073581000     -1.878066000      0.000828000
C       -0.000042000     -1.033700000      0.000519000
C        0.673503000     -3.201689000      0.001403000
H        1.394470000     -4.015450000      0.001761000
C       -0.673634000     -3.201675000      0.001417000
H       -1.394625000     -4.015415000      0.001758000
C        2.499619000     -1.623106000      0.000746000
C        3.171006000     -1.573414000      1.234642000
C        4.559739000     -1.417167000      1.205857000
H        5.114687000     -1.365746000      2.146118000
C        5.248020000     -1.332120000      0.000668000
H        6.334419000     -1.208293000      0.000637000
C        4.559815000     -1.418461000     -1.204466000
H        5.114816000     -1.368052000     -2.144751000
C        3.171079000     -1.574713000     -1.233162000
C        2.455066000     -1.722576000      2.569248000
H        1.381283000     -1.547445000      2.401635000
C        2.615225000     -3.148806000      3.109353000
H        2.222949000     -3.899073000      2.405498000
H        2.075384000     -3.263455000      4.062485000
H        3.677558000     -3.380432000      3.291027000
C        2.926075000     -0.693952000      3.599924000
H        2.283406000     -0.732564000      4.493472000
H        2.883693000      0.328545000      3.193850000
H        3.958491000     -0.890889000      3.930150000
C        2.455186000     -1.725150000     -2.567648000
H        1.381414000     -1.549728000     -2.400266000
C        2.926379000     -0.697596000     -3.599303000
H        2.283722000     -0.736966000     -4.492825000
H        3.958769000     -0.895034000     -3.929312000
H        2.884156000      0.325296000     -3.194207000
C        2.615213000     -3.151931000     -3.106335000
H        2.075418000     -3.267449000     -4.059387000
H        2.222797000     -3.901456000     -2.401765000
H        3.677529000     -3.383875000     -3.287709000
C       -2.499716000     -1.623037000      0.000729000
C       -3.171117000     -1.573392000      1.234624000
C       -4.559846000     -1.417140000      1.205833000
H       -5.114807000     -1.365745000      2.146088000
C       -5.248118000     -1.332041000      0.000643000
H       -6.334515000     -1.208202000      0.000615000
C       -4.559902000     -1.418326000     -1.204487000
H       -5.114898000     -1.367865000     -2.144771000
C       -3.171166000     -1.574571000     -1.233179000
C       -2.455199000     -1.722622000      2.569232000
H       -1.381409000     -1.547528000      2.401640000
C       -2.615432000     -3.148856000      3.109310000
H       -2.075637000     -3.263538000      4.062463000
H       -2.223161000     -3.899133000      2.405465000
H       -3.677783000     -3.380436000      3.290932000
C       -2.926191000     -0.693997000      3.599915000
H       -2.883874000      0.328489000      3.193807000
H       -2.283479000     -0.732561000      4.493435000
H       -3.958585000     -0.890969000      3.930196000
C       -2.455254000     -1.724855000     -2.567670000
H       -1.381483000     -1.549470000     -2.400238000
C       -2.926400000     -0.697133000     -3.599173000
H       -2.283808000     -0.736471000     -4.492743000
H       -2.884031000      0.325702000     -3.193941000
H       -3.958833000     -0.894408000     -3.929139000
C       -2.615312000     -3.151554000     -3.106558000
H       -2.075472000     -3.266955000     -4.059599000
H       -3.677629000     -3.383421000     -3.288025000
H       -2.222973000     -3.901205000     -2.402082000
71
NbBr5(Ipr) BS2
Nb       0.000170000      1.385794000     -0.057857000
N       -1.073856000     -1.869937000      0.093630000
N        1.073399000     -1.870160000      0.093646000
C       -0.000138000     -1.025731000      0.049850000
C       -0.672581000     -3.191499000      0.165498000
H       -1.390613000     -3.995996000      0.206980000
C        0.671854000     -3.191638000      0.165543000
H        1.389719000     -3.996282000      0.207061000
C       -2.502192000     -1.617678000      0.069477000
C       -3.159963000     -1.635016000     -1.169529000
C       -4.547225000     -1.484071000     -1.159980000
H       -5.091616000     -1.487773000     -2.100110000
C       -5.245006000     -1.341408000      0.032440000
H       -6.325629000     -1.228080000      0.017305000
C       -4.568000000     -1.365647000      1.244665000
H       -5.127636000     -1.276931000      2.171590000
C       -3.181062000     -1.513337000      1.292349000
C       -2.432572000     -1.857310000     -2.486975000
H       -1.366374000     -1.664396000     -2.328117000
C       -2.583960000     -3.316125000     -2.940546000
H       -2.187485000     -4.015873000     -2.197760000
H       -2.047845000     -3.479939000     -3.881176000
H       -3.639562000     -3.560702000     -3.104504000
C       -2.909126000     -0.901960000     -3.585991000
H       -2.255662000     -0.986877000     -4.460637000
H       -2.890995000      0.138658000     -3.246477000
H       -3.926931000     -1.138230000     -3.914373000
C       -2.476429000     -1.600447000      2.637548000
H       -1.404861000     -1.443469000      2.475190000
C       -2.954471000     -0.520692000      3.614058000
H       -2.322565000     -0.521313000      4.508543000
H       -3.984471000     -0.699376000      3.940817000
H       -2.905457000      0.475282000      3.162099000
C       -2.658742000     -2.997345000      3.247295000
H       -2.137198000     -3.064414000      4.207722000
H       -2.264183000     -3.780231000      2.591458000
H       -3.720111000     -3.206909000      3.421940000
C        2.501780000     -1.618169000      0.069494000
C        3.159566000     -1.635814000     -1.169497000
C        4.546842000     -1.484992000     -1.159953000
H        5.091249000     -1.488917000     -2.100071000
C        5.244615000     -1.342180000      0.032456000
H        6.325248000     -1.228962000      0.017320000
C        4.567582000     -1.366111000      1.244675000
H        5.127207000     -1.277253000      2.171593000
C        3.180627000     -1.513634000      1.292360000
C        2.432147000     -1.858325000     -2.486891000
H        1.365933000     -1.665530000     -2.327999000
C        2.583681000     -3.317166000     -2.940329000
H        2.047553000     -3.481126000     -3.880926000
H        2.187301000     -4.016885000     -2.197464000
H        3.639305000     -3.561644000     -3.104298000
C        2.908497000     -0.903014000     -3.586033000
H        2.890251000      0.137635000     -3.246614000
H        2.254979000     -0.988098000     -4.460622000
H        3.926308000     -1.139179000     -3.914470000
C        2.475936000     -1.600259000      2.637564000
H        1.404395000     -1.443158000      2.475127000
C        2.954115000     -0.520293000      3.613774000
H        2.322200000     -0.520572000      4.508252000
H        2.905238000      0.475558000      3.161530000
H        3.984087000     -0.699021000      3.940592000
C        2.658013000     -2.997010000      3.247715000
H        2.136425000     -3.063725000      4.208142000
H        3.719342000     -3.206694000      3.422459000
H        2.263356000     -3.780018000      2.592085000
Br       0.000516000      3.974957000     -0.160777000
Br       2.483321000      1.614725000     -0.071866000
Br      -0.000097000      1.153149000      2.437337000
Br       0.000395000      0.943087000     -2.523939000
Br      -2.482918000      1.615362000     -0.072389000
70
[NbBr4(Ipr)]+ BS2
Nb      -0.010736000     -0.061138000     -1.365631000
N        1.087747000      0.020641000      1.759949000
N       -1.067830000      0.079143000      1.768850000
C        0.006348000      0.032388000      0.948047000
C        0.691185000      0.057791000      3.084476000
H        1.408029000      0.050421000      3.891392000
C       -0.658943000      0.099237000      3.089829000
H       -1.367565000      0.140388000      3.902905000
C        2.483109000     -0.008989000      1.362921000
C        3.160102000      1.215026000      1.217114000
C        4.492223000      1.159033000      0.805018000
H        5.049867000      2.081262000      0.673950000
C        5.121103000     -0.057653000      0.572858000
H        6.158651000     -0.076977000      0.251276000
C        4.440731000     -1.250001000      0.780907000
H        4.958802000     -2.192695000      0.633028000
C        3.106745000     -1.256313000      1.192923000
C        2.533095000      2.551984000      1.587780000
H        1.444670000      2.459451000      1.501033000
C        2.859261000      2.895424000      3.049500000
H        2.497975000      2.131673000      3.744492000
H        2.396894000      3.848549000      3.325154000
H        3.941992000      2.989228000      3.187144000
C        2.977745000      3.700539000      0.675999000
H        2.360390000      4.583667000      0.868632000
H        2.886307000      3.442907000     -0.383396000
H        4.017665000      3.984762000      0.867828000
C        2.424527000     -2.571106000      1.539674000
H        1.340639000     -2.421654000      1.497645000
C        2.774176000     -3.701560000      0.566844000
H        2.130291000     -4.566033000      0.757992000
H        3.809780000     -4.034563000      0.692062000
H        2.638241000     -3.397429000     -0.476059000
C        2.780416000     -2.977451000      2.977608000
H        2.281294000     -3.915720000      3.239995000
H        2.475651000     -2.217145000      3.703698000
H        3.861088000     -3.126033000      3.078976000
C       -2.465077000      0.122125000      1.379593000
C       -3.047216000      1.376024000      1.126067000
C       -4.382081000      1.386897000      0.717947000
H       -4.868440000      2.334436000      0.507116000
C       -5.102664000      0.206348000      0.591453000
H       -6.139792000      0.238267000      0.269524000
C       -4.513781000     -1.012188000      0.903770000
H       -5.101896000     -1.922232000      0.834595000
C       -3.182838000     -1.085042000      1.317617000
C       -2.318086000      2.687544000      1.378082000
H       -1.240210000      2.504867000      1.310733000
C       -2.617111000      3.184234000      2.800595000
H       -2.088194000      4.123169000      2.992824000
H       -2.307889000      2.459844000      3.560500000
H       -3.690383000      3.365326000      2.925239000
C       -2.665862000      3.774240000      0.355783000
H       -2.587929000      3.406562000     -0.672354000
H       -1.980270000      4.619992000      0.469747000
H       -3.680823000      4.157403000      0.504756000
C       -2.599372000     -2.414907000      1.773756000
H       -1.507802000     -2.357868000      1.697591000
C       -3.064191000     -3.600193000      0.921052000
H       -2.479272000     -4.489710000      1.175778000
H       -2.944618000     -3.406295000     -0.149248000
H       -4.116274000     -3.840032000      1.107106000
C       -2.954111000     -2.663216000      3.247934000
H       -2.523017000     -3.610980000      3.585873000
H       -4.040711000     -2.718272000      3.376041000
H       -2.579403000     -1.870002000      3.901718000
Br       0.242907000      2.382277000     -1.166725000
Br      -1.948873000      0.055316000     -2.824970000
Br      -0.228691000     -2.475488000     -0.895556000
Br       1.883525000     -0.306437000     -2.851516000
135
[NbBr4(Ipr)2]+ BS2
Nb       0.000060000     -0.001308000      0.000494000
N        3.256501000     -0.763352000     -0.762231000
N        3.260831000      0.759670000      0.749913000
C        2.418729000     -0.001731000     -0.004041000
C        4.582681000     -0.479407000     -0.484072000
H        5.388548000     -0.986827000     -0.991851000
C        4.585380000      0.475213000      0.464351000
H        5.394184000      0.982195000      0.967860000
C        2.946577000     -1.769082000     -1.758216000
C        2.854096000     -1.373556000     -3.101724000
C        2.589586000     -2.367323000     -4.045547000
H        2.506112000     -2.100106000     -5.095199000
C        2.445310000     -3.695910000     -3.666557000
H        2.241466000     -4.454337000     -4.417483000
C        2.594328000     -4.062693000     -2.335007000
H        2.515408000     -5.110252000     -2.058628000
C        2.860670000     -3.109609000     -1.350512000
C        3.101135000      0.056886000     -3.557763000
H        2.985053000      0.719439000     -2.693498000
C        4.540565000      0.206491000     -4.071206000
H        5.275725000     -0.052413000     -3.302715000
H        4.726761000      1.239236000     -4.383580000
H        4.711658000     -0.446431000     -4.934402000
C        2.105390000      0.518041000     -4.626644000
H        2.222158000      1.592303000     -4.804205000
H        1.071495000      0.334243000     -4.317039000
H        2.271857000      0.009363000     -5.582077000
C        3.119483000     -3.552903000      0.082101000
H        2.992557000     -2.686218000      0.739490000
C        2.143553000     -4.634868000      0.554814000
H        2.265031000     -4.798918000      1.630653000
H        2.327895000     -5.592531000      0.056687000
H        1.103463000     -4.348014000      0.369473000
C        4.566808000     -4.045086000      0.229545000
H        4.760214000     -4.350231000      1.263134000
H        5.291372000     -3.268696000     -0.035126000
H        4.747116000     -4.909116000     -0.419756000
C        2.957645000      1.764849000      1.748575000
C        2.874021000      3.106022000      1.342892000
C        2.615233000      4.058811000      2.329655000
H        2.538599000      5.106975000      2.054934000
C        2.470499000      3.690923000      3.661353000
H        2.272223000      4.449090000      4.414028000
C        2.612091000      2.361420000      4.038172000
H        2.531918000      2.093328000      5.087842000
C        2.869792000      1.367966000      3.092150000
C        3.127950000      3.550012000     -0.090284000
H        3.000204000      2.683159000     -0.747403000
C        4.574133000      4.044153000     -0.241893000
H        4.764987000      4.347261000     -1.276538000
H        5.300269000      3.269345000      0.023056000
H        4.754532000      4.909848000      0.405171000
C        2.149166000      4.630660000     -0.560092000
H        1.109856000      4.340733000     -0.374888000
H        2.269763000      4.797053000     -1.635673000
H        2.331349000      5.587784000     -0.060164000
C        3.114693000     -0.063722000      3.545726000
H        2.990139000     -0.725428000      2.682054000
C        2.124921000     -0.522041000      4.621407000
H        2.238086000     -1.597129000      4.796271000
H        1.089412000     -0.333022000      4.320324000
H        2.301107000     -0.015906000      5.576454000
C        4.556956000     -0.218960000      4.049491000
H        4.741517000     -1.252805000      4.359200000
H        4.735812000      0.432123000      4.912483000
H        5.288258000      0.038394000      3.276857000
C       -2.418556000      0.004080000      0.003966000
N       -3.258262000     -0.751136000      0.766596000
N       -3.258803000      0.763120000     -0.754334000
C       -4.583701000     -0.465774000      0.486475000
C       -2.950539000     -1.750177000      1.769980000
C       -4.584021000      0.484412000     -0.466389000
C       -2.953141000      1.758870000     -1.761582000
H       -5.390875000     -0.969969000      0.995369000
C       -2.861822000     -1.345527000      3.111224000
C       -2.863620000     -3.093329000      1.371755000
H       -5.391554000      0.992308000     -0.971014000
C       -2.860511000      3.102718000     -1.367272000
C       -2.871647000      1.350268000     -3.102075000
C       -2.598198000     -2.332784000      4.062170000
C       -3.114780000      0.087021000      3.557990000
C       -2.600711000     -4.039884000      2.363363000
C       -3.116373000     -3.545875000     -0.058836000
C       -2.599882000      4.045910000     -2.362669000
C       -3.103779000      3.559419000      0.063651000
C       -2.610139000      2.334287000     -4.056982000
C       -3.128863000     -0.083377000     -3.542989000
H       -2.517448000     -2.058764000      5.110215000
C       -2.453681000     -3.664015000      3.692559000
H       -2.990704000      0.745691000      2.691814000
C       -4.559144000      0.236917000      4.058085000
C       -2.132131000      0.555599000      4.635691000
H       -2.520941000     -5.089298000      2.094157000
H       -2.993604000     -2.681961000     -0.720632000
C       -2.131225000     -4.623457000     -0.522556000
C       -4.560435000     -4.046693000     -0.206948000
H       -2.515784000      5.095795000     -2.096627000
C       -2.460569000      3.666157000     -3.691616000
H       -2.985801000      2.695432000      0.726214000
C       -4.542882000      4.072833000      0.216815000
C       -2.107356000      4.628954000      0.521833000
H       -2.534949000      2.057306000     -5.104659000
H       -2.999498000     -0.739376000     -2.675546000
C       -2.153513000     -0.556566000     -4.625233000
C       -4.576638000     -0.233749000     -4.032897000
H       -2.251371000     -4.417097000      4.449254000
H       -5.288216000     -0.026432000      3.285494000
H       -4.749197000      1.270715000      4.364572000
H       -4.735872000     -0.412413000      4.922830000
H       -2.251702000      1.631087000      4.803429000
H       -1.093942000      0.370158000      4.341996000
H       -2.311196000      0.054876000      5.592993000
H       -2.249890000     -4.797488000     -1.597171000
H       -2.307319000     -5.578327000     -0.016046000
H       -1.094159000     -4.325097000     -0.338163000
H       -4.750966000     -4.355018000     -1.240128000
H       -5.289001000     -3.273008000      0.054981000
H       -4.737420000     -4.910032000      0.444176000
H       -2.260130000      4.416755000     -4.451275000
H       -4.726776000      4.383771000      1.250409000
H       -5.278932000      3.305019000     -0.041478000
H       -4.715110000      4.936981000     -0.434507000
H       -1.073604000      4.320269000      0.335505000
H       -2.221398000      4.806765000      1.596343000
H       -2.275872000      5.584153000      0.013396000
H       -2.274674000     -1.632656000     -4.787857000
H       -1.113380000     -0.370460000     -4.338999000
H       -2.338513000     -0.059713000     -5.583413000
H       -4.769666000     -1.268463000     -4.334377000
H       -4.758614000      0.412635000     -4.898769000
H       -5.300258000      0.033000000     -3.256340000
Br       0.416171000      1.721665000     -1.726427000
Br      -0.413419000      1.723438000      1.726578000
Br       0.419699000     -1.726722000      1.724826000
Br      -0.423118000     -1.726950000     -1.722600000
7
[NbBr6]- BS2
Nb       0.000000000      0.000000000      0.000000000
Br       0.000000000      0.000000000      2.542334000
Br       0.000000000      2.542334000      0.000000000
Br       2.542334000      0.000000000      0.000000000
Br       0.000000000      0.000000000     -2.542334000
Br       0.000000000     -2.542334000      0.000000000
Br      -2.542334000      0.000000000      0.000000000
6
TaF5 BS2
F       -0.007557000      0.005994000      1.878185000
F       -0.007557000      0.005994000     -1.878185000
F        1.616529000      0.892245000      0.000000000
F       -0.007557000     -1.847989000      0.000000000
F       -1.593764000      0.943451000      0.000000000
Ta      -0.000012000      0.000038000      0.000000000
71
TaF5(Ipr) BS1
Ta      -0.000285000     -0.000694000      1.831736000
N       -1.071696000      0.000678000     -1.349021000
N        1.072067000     -0.000327000     -1.348797000
C        0.000073000     -0.000002000     -0.522796000
C       -0.677039000     -0.000064000     -2.672658000
H       -1.395158000     -0.001366000     -3.489451000
C        0.677645000      0.000333000     -2.672515000
H        1.395905000      0.001912000     -3.489184000
C       -2.464487000     -0.006543000     -0.965275000
C       -3.123026000      1.225573000     -0.812409000
C       -4.485895000      1.187065000     -0.501568000
H       -5.036928000      2.122381000     -0.376010000
C       -5.152985000     -0.024722000     -0.353119000
H       -6.219831000     -0.031908000     -0.113146000
C       -4.471175000     -1.227713000     -0.508178000
H       -5.010248000     -2.170559000     -0.386391000
C       -3.108137000     -1.247160000     -0.816850000
C       -2.416271000      2.557110000     -1.027141000
H       -1.335921000      2.386639000     -0.897489000
C       -2.648133000      3.061997000     -2.456607000
H       -2.299257000      2.340239000     -3.210953000
H       -2.113152000      4.010233000     -2.623059000
H       -3.721010000      3.241841000     -2.635063000
C       -2.826025000      3.618538000     -0.004877000
H       -2.204213000      4.518422000     -0.131381000
H       -2.691219000      3.248231000      1.021173000
H       -3.875061000      3.929214000     -0.134116000
C       -2.381393000     -2.568894000     -1.024332000
H       -1.302826000     -2.380147000     -0.904733000
C       -2.765471000     -3.626101000      0.012499000
H       -2.125854000     -4.514619000     -0.105382000
H       -3.808556000     -3.959488000     -0.108363000
H       -2.635586000     -3.239567000      1.033291000
C       -2.612429000     -3.091925000     -2.447214000
H       -2.063224000     -4.033124000     -2.607141000
H       -2.278568000     -2.371689000     -3.209867000
H       -3.683145000     -3.290508000     -2.618615000
C        2.464825000      0.007256000     -0.964912000
C        3.107973000      1.248048000     -0.815710000
C        4.470973000      1.228985000     -0.506810000
H        5.009574000      2.171989000     -0.384196000
C        5.153270000      0.026193000     -0.352469000
H        6.220083000      0.033671000     -0.112358000
C        4.486691000     -1.185776000     -0.501793000
H        5.038159000     -2.120925000     -0.376959000
C        3.123865000     -1.224659000     -0.812769000
C        2.380747000      2.569622000     -1.022569000
H        1.302231000      2.380418000     -0.903291000
C        2.611962000      3.093498000     -2.445156000
H        2.062398000      4.034556000     -2.604731000
H        2.278671000      2.373610000     -3.208377000
H        3.682647000      3.292647000     -2.616064000
C        2.764242000      3.626486000      0.014793000
H        2.634128000      3.239600000      1.035438000
H        2.124475000      4.514918000     -0.102954000
H        3.807293000      3.960117000     -0.105623000
C        2.417653000     -2.556363000     -1.028196000
H        1.337187000     -2.386271000     -0.898887000
C        2.827356000     -3.617952000     -0.006080000
H        2.205802000     -4.517947000     -0.133030000
H        2.692171000     -3.247886000      1.020004000
H        3.876506000     -3.928351000     -0.135095000
C        2.650165000     -3.060743000     -2.457739000
H        2.115482000     -4.009047000     -2.624750000
H        3.723149000     -3.240263000     -2.635896000
H        2.301391000     -2.338777000     -3.211929000
F        1.244541000     -1.430264000      1.665298000
F       -0.000948000     -0.002531000      3.729593000
F        1.427262000      1.249808000      1.702883000
F       -1.244982000      1.429102000      1.666295000
F       -1.427999000     -1.250842000      1.701183000
71
TaF5(Ipr) BS2
Ta       0.000002000      0.000425000      1.816022000
N       -1.070714000     -0.000276000     -1.341687000
N        1.070712000      0.000060000     -1.341694000
C        0.000002000      0.000019000     -0.513147000
C       -0.675900000     -0.000307000     -2.666233000
H       -1.391209000     -0.000449000     -3.474719000
C        0.675890000     -0.000051000     -2.666238000
H        1.391195000     -0.000010000     -3.474728000
C       -2.464061000     -0.000321000     -0.957032000
C       -3.113380000      1.233886000     -0.810247000
C       -4.476197000      1.205169000     -0.510388000
H       -5.018581000      2.138944000     -0.392844000
C       -5.150581000     -0.000413000     -0.363267000
H       -6.212758000     -0.000455000     -0.133498000
C       -4.475829000     -1.205959000     -0.509121000
H       -5.017961000     -2.139755000     -0.390622000
C       -3.113020000     -1.234595000     -0.808985000
C       -2.395135000      2.559828000     -1.016058000
H       -1.320090000      2.383152000     -0.900780000
C       -2.641278000      3.083474000     -2.437617000
H       -2.301298000      2.372371000     -3.197463000
H       -2.109545000      4.027740000     -2.594808000
H       -3.709880000      3.264664000     -2.600449000
C       -2.788616000      3.614166000      0.022406000
H       -2.163020000      4.504035000     -0.101615000
H       -2.648540000      3.231552000      1.036142000
H       -3.830426000      3.931785000     -0.093768000
C       -2.394339000     -2.560498000     -1.013610000
H       -1.319438000     -2.383511000     -0.897530000
C       -2.788359000     -3.614463000      0.025026000
H       -2.162332000     -4.504163000     -0.098035000
H       -3.829948000     -3.932526000     -0.091887000
H       -2.649251000     -3.231335000      1.038704000
C       -2.639273000     -3.084897000     -2.435094000
H       -2.107228000     -4.029133000     -2.591404000
H       -2.298870000     -2.374117000     -3.195051000
H       -3.707719000     -3.266391000     -2.598618000
C        2.464062000     -0.000106000     -0.957042000
C        3.113311000      1.234068000     -0.809403000
C        4.476104000      1.205218000     -0.509542000
H        5.018456000      2.138926000     -0.391354000
C        5.150576000     -0.000443000     -0.363256000
H        6.212750000     -0.000564000     -0.133474000
C        4.475914000     -1.205912000     -0.509957000
H        5.018079000     -2.139773000     -0.392089000
C        3.113089000     -1.234414000     -0.809838000
C        2.394902000      2.560055000     -1.014407000
H        1.319971000      2.383315000     -0.898209000
C        2.639879000      3.083960000     -2.436066000
H        2.108008000      4.028249000     -2.592649000
H        2.299307000      2.373009000     -3.195787000
H        3.708352000      3.265199000     -2.599695000
C        2.789220000      3.614250000      0.023879000
H        2.650042000      3.231480000      1.037682000
H        2.163429000      4.504079000     -0.099451000
H        3.830892000      3.931997000     -0.093160000
C        2.394567000     -2.560270000     -1.015274000
H        1.319551000     -2.383338000     -0.900132000
C        2.787724000     -3.614369000      0.023558000
H        2.161909000     -4.504119000     -0.100222000
H        2.647671000     -3.231398000      1.037163000
H        3.829459000     -3.932290000     -0.092444000
C        2.640703000     -3.084425000     -2.436644000
H        2.108797000     -4.028637000     -2.593568000
H        3.709282000     -3.265878000     -2.599334000
H        2.300919000     -2.373503000     -3.196746000
F        1.320237000     -1.325591000      1.679860000
F       -0.000031000      0.001519000      3.683709000
F        1.320104000      1.326497000      1.678966000
F       -1.320329000      1.326259000      1.678872000
F       -1.319979000     -1.325855000      1.679939000
6
TaCl5 BS2
Cl       0.000029000      0.062449000      2.330011000
Cl      -1.815650000     -1.317785000      0.000000000
Cl       0.000029000      0.062449000     -2.330011000
Cl       0.000029000      2.357564000      0.000000000
Cl       1.815579000     -1.317873000      0.000000000
Ta      -0.000004000      0.035676000      0.000000000
12
Ta2Cl10 BS2
Cl      -2.277934000      0.000000000      1.747495000
Cl       2.277934000      0.000000000      1.747495000
Cl       0.000000000      1.749125000      3.435923000
Cl       0.000000000     -1.749125000      3.435923000
Cl       0.000000000      1.619890000     -0.000301000
Cl       0.000000000     -1.619890000     -0.000301000
Cl      -2.278292000      0.000000000     -1.748677000
Cl       2.278292000      0.000000000     -1.748677000
Cl       0.000000000      1.749291000     -3.435551000
Cl       0.000000000     -1.749291000     -3.435551000
Ta       0.000000000      0.000000000      2.034580000
Ta       0.000000000      0.000000000     -2.034063000
71
TaCl5(Ipr) BS1
Ta       0.000752000     -0.197668000      1.680280000
N       -1.073116000      0.173084000     -1.554772000
N        1.071904000      0.173776000     -1.555190000
C       -0.000406000      0.080529000     -0.719894000
C       -0.675399000      0.317769000     -2.870155000
H       -1.397167000      0.405329000     -3.678730000
C        0.673645000      0.318590000     -2.870372000
H        1.395052000      0.407432000     -3.679120000
C       -2.493058000      0.147656000     -1.276092000
C       -3.154323000      1.368797000     -1.064094000
C       -4.540373000      1.325907000     -0.889726000
H       -5.090080000      2.255090000     -0.718331000
C       -5.232052000      0.120049000     -0.934640000
H       -6.316645000      0.108672000     -0.796188000
C       -4.549701000     -1.070903000     -1.158946000
H       -5.106303000     -2.011095000     -1.196723000
C       -3.163670000     -1.084785000     -1.338221000
C       -2.425166000      2.704839000     -1.047540000
H       -1.350484000      2.504949000     -0.916805000
C       -2.606238000      3.434893000     -2.383376000
H       -2.236649000      2.835631000     -3.229918000
H       -2.057608000      4.389914000     -2.379373000
H       -3.670613000      3.655448000     -2.566887000
C       -2.858520000      3.588501000      0.124270000
H       -2.216366000      4.481422000      0.179990000
H       -2.776858000      3.051195000      1.081381000
H       -3.897069000      3.938147000      0.010401000
C       -2.444553000     -2.398082000     -1.610476000
H       -1.367437000     -2.237023000     -1.449565000
C       -2.877778000     -3.504912000     -0.646486000
H       -2.245535000     -4.395664000     -0.785796000
H       -3.921346000     -3.812390000     -0.820002000
H       -2.782457000     -3.180271000      0.400986000
C       -2.639928000     -2.829059000     -3.068557000
H       -2.098366000     -3.766637000     -3.270348000
H       -2.271587000     -2.066500000     -3.772443000
H       -3.707027000     -3.000377000     -3.285817000
C        2.491799000      0.150455000     -1.276215000
C        3.149952000      1.372486000     -1.059759000
C        4.535907000      1.332562000     -0.884544000
H        5.083182000      2.262569000     -0.709815000
C        5.230443000      0.128431000     -0.931988000
H        6.314897000      0.119188000     -0.792275000
C        4.551226000     -1.063462000     -1.160734000
H        5.110272000     -2.002071000     -1.201040000
C        3.165438000     -1.080186000     -1.342253000
C        2.417135000      2.706427000     -1.037961000
H        1.342858000      2.503192000     -0.909228000
C        2.597304000      3.442842000     -2.370380000
H        2.046331000      4.396497000     -2.362581000
H        2.229614000      2.846227000     -3.219662000
H        3.661236000      3.666789000     -2.552349000
C        2.846685000      3.585564000      0.138654000
H        2.765713000      3.042949000      1.092864000
H        2.201775000      4.476239000      0.198253000
H        3.884331000      3.938810000      0.027618000
C        2.450300000     -2.393644000     -1.624530000
H        1.372972000     -2.237771000     -1.459721000
C        2.889468000     -3.508824000     -0.673032000
H        2.260988000     -4.400732000     -0.821668000
H        2.793808000     -3.196829000      0.378177000
H        3.934074000     -3.810027000     -0.851116000
C        2.644558000     -2.810252000     -3.087031000
H        2.105090000     -3.747281000     -3.296824000
H        3.711827000     -2.976831000     -3.307100000
H        2.273571000     -2.042325000     -3.783575000
Cl       0.000041000     -0.479360000      4.026808000
Cl       0.016101000     -2.476115000      1.091887000
Cl      -2.338790000     -0.223233000      1.794659000
Cl      -0.012968000      2.155215000      1.636764000
Cl       2.340289000     -0.193756000      1.799123000
71
TaCl5(Ipr) BS2
N        1.072529000      0.168398000      1.521565000
N       -1.072527000      0.168392000      1.521564000
C        0.000001000      0.075622000      0.683130000
C        0.672878000      0.311861000      2.836145000
H        1.391436000      0.399147000      3.636556000
C       -0.672881000      0.311876000      2.836141000
H       -1.391440000      0.399173000      3.636550000
C        2.498316000      0.148487000      1.260785000
C        3.154178000      1.371578000      1.064228000
C        4.541711000      1.336188000      0.921216000
H        5.085992000      2.263357000      0.764401000
C        5.237775000      0.135947000      0.983149000
H        6.318549000      0.130637000      0.870639000
C        4.558685000     -1.056363000      1.197039000
H        5.116045000     -1.987378000      1.254378000
C        3.171253000     -1.077808000      1.345197000
C        2.419533000      2.703646000      1.036014000
H        1.351105000      2.504659000      0.900486000
C        2.595110000      3.440890000      2.370426000
H        2.217658000      2.850236000      3.211569000
H        2.054083000      4.392728000      2.354315000
H        3.653566000      3.654921000      2.557095000
C        2.864703000      3.586428000     -0.134324000
H        2.222094000      4.470627000     -0.197215000
H        2.799547000      3.049530000     -1.085714000
H        3.894359000      3.937741000     -0.007046000
C        2.455584000     -2.392684000      1.615469000
H        1.383071000     -2.240706000      1.453696000
C        2.903570000     -3.501232000      0.657483000
H        2.280365000     -4.390026000      0.799838000
H        3.942682000     -3.796210000      0.838617000
H        2.812987000     -3.184857000     -0.386322000
C        2.654864000     -2.821573000      3.075329000
H        2.125699000     -3.759595000      3.272861000
H        2.279574000     -2.066065000      3.773528000
H        3.717828000     -2.980301000      3.289641000
C       -2.498311000      0.148498000      1.260778000
C       -3.154143000      1.371586000      1.064097000
C       -4.541677000      1.336218000      0.921096000
H       -5.085930000      2.263387000      0.764180000
C       -5.237775000      0.136005000      0.983183000
H       -6.318552000      0.130714000      0.870696000
C       -4.558716000     -1.056299000      1.197202000
H       -5.116103000     -1.987290000      1.254665000
C       -3.171278000     -1.077768000      1.345325000
C       -2.419469000      2.703634000      1.035713000
H       -1.351046000      2.504612000      0.900199000
C       -2.595020000      3.441060000      2.370025000
H       -2.054015000      4.392908000      2.353763000
H       -2.217531000      2.850535000      3.211242000
H       -3.653475000      3.655097000      2.556692000
C       -2.864640000      3.586273000     -0.134737000
H       -2.799575000      3.049234000     -1.086054000
H       -2.221982000      4.470423000     -0.197790000
H       -3.894271000      3.937664000     -0.007456000
C       -2.455631000     -2.392630000      1.615741000
H       -1.383112000     -2.240674000      1.453984000
C       -2.903605000     -3.501271000      0.657853000
H       -2.280437000     -4.390072000      0.800332000
H       -2.812964000     -3.185012000     -0.385980000
H       -3.942735000     -3.796192000      0.838973000
C       -2.654935000     -2.821374000      3.075641000
H       -2.125756000     -3.759364000      3.273284000
H       -3.717900000     -2.980098000      3.289955000
H       -2.279670000     -2.065779000      3.773762000
Cl      -0.000042000     -0.478357000     -4.014770000
Cl       0.000001000     -2.465957000     -1.124700000
Cl       2.317281000     -0.211493000     -1.789236000
Cl       0.000012000      2.132012000     -1.674061000
Cl      -2.317284000     -0.211476000     -1.789163000
Ta      -0.000001000     -0.199129000     -1.672294000
70
[TaCl4(Ipr)]+ BS2
N        1.076916000      0.102814000      1.507844000
N       -1.076914000      0.102837000      1.507823000
C        0.000005000      0.056444000      0.693564000
C        0.676273000      0.175906000      2.827608000
H        1.390522000      0.220178000      3.635839000
C       -0.676292000      0.175952000      2.827593000
H       -1.390554000      0.220272000      3.635810000
C        2.470793000      0.103865000      1.107930000
C        3.084521000      1.342138000      0.852577000
C        4.426009000      1.316855000      0.469266000
H        4.940312000      2.250210000      0.261300000
C        5.116918000      0.116819000      0.358497000
H        6.161084000      0.121590000      0.058621000
C        4.486886000     -1.087328000      0.643555000
H        5.047484000     -2.014337000      0.569795000
C        3.146529000     -1.124763000      1.031812000
C        2.369221000      2.670453000      1.056449000
H        1.289624000      2.497797000      0.979762000
C        2.656746000      3.212828000      2.464213000
H        2.332903000      2.517138000      3.244506000
H        2.134447000      4.162311000      2.618901000
H        3.730147000      3.388910000      2.594829000
C        2.738208000      3.715497000     -0.000958000
H        2.074051000      4.580526000      0.089947000
H        2.643066000      3.316574000     -1.015440000
H        3.763285000      4.077754000      0.129920000
C        2.500097000     -2.444659000      1.426243000
H        1.412502000     -2.328336000      1.366468000
C        2.890304000     -3.597268000      0.495622000
H        2.283208000     -4.478544000      0.724923000
H        3.939470000     -3.882106000      0.626210000
H        2.735232000     -3.340058000     -0.556710000
C        2.852871000     -2.790328000      2.880155000
H        2.374971000     -3.731005000      3.171604000
H        2.522989000     -2.013093000      3.576743000
H        3.935904000     -2.908295000      2.995679000
C       -2.470786000      0.103911000      1.107892000
C       -3.084453000      1.342199000      0.852441000
C       -4.425920000      1.316966000      0.469076000
H       -4.940145000      2.250342000      0.260991000
C       -5.116896000      0.116958000      0.358390000
H       -6.161054000      0.121765000      0.058486000
C       -4.486946000     -1.087199000      0.643581000
H       -5.047599000     -2.014182000      0.569906000
C       -3.146599000     -1.124682000      1.031878000
C       -2.369106000      2.670498000      1.056191000
H       -1.289511000      2.497828000      0.979489000
C       -2.656608000      3.212994000      2.463913000
H       -2.134305000      4.162491000      2.618505000
H       -2.332757000      2.517378000      3.244267000
H       -3.730006000      3.389091000      2.594527000
C       -2.738157000      3.715450000     -0.001279000
H       -2.642996000      3.316468000     -1.015735000
H       -2.074049000      4.580523000      0.089569000
H       -3.763260000      4.077647000      0.129581000
C       -2.500281000     -2.444584000      1.426471000
H       -1.412675000     -2.328362000      1.366730000
C       -2.890542000     -3.597240000      0.495936000
H       -2.283561000     -4.478559000      0.725373000
H       -2.735352000     -3.340142000     -0.556407000
H       -3.939754000     -3.881945000      0.626464000
C       -2.853142000     -2.790074000      2.880404000
H       -2.375383000     -3.730792000      3.171952000
H       -3.936194000     -2.907873000      2.995922000
H       -2.523154000     -2.012816000      3.576918000
Cl      -0.000165000     -2.399432000     -1.082082000
Cl       1.775235000     -0.308118000     -2.969629000
Cl       0.000141000      2.147922000     -1.591115000
Cl      -1.775141000     -0.307773000     -2.969728000
Ta       0.000027000     -0.153914000     -1.593913000
135
[TaCl4(Ipr)2]+ BS2
N       -3.203983000      0.810820000     -0.688481000
N       -3.196577000     -0.814437000      0.711620000
C       -2.365572000     -0.001057000      0.008047000
C       -4.526487000      0.510748000     -0.418846000
H       -5.336874000      1.061317000     -0.871509000
C       -4.521893000     -0.516848000      0.453330000
H       -5.327411000     -1.069222000      0.912431000
C       -2.867559000      1.892832000     -1.588735000
C       -2.789437000      1.620441000     -2.963638000
C       -2.466465000      2.686471000     -3.804499000
H       -2.385636000      2.519312000     -4.874700000
C       -2.262621000      3.963648000     -3.296771000
H       -2.014238000      4.778884000     -3.970817000
C       -2.398513000      4.208596000     -1.936492000
H       -2.263024000      5.218379000     -1.558929000
C       -2.708152000      3.177710000     -1.048858000
C       -3.127305000      0.256130000     -3.549921000
H       -3.004212000     -0.497032000     -2.763574000
C       -4.595256000      0.229326000     -4.001816000
H       -5.283311000      0.441906000     -3.177983000
H       -4.849031000     -0.754985000     -4.408700000
H       -4.768411000      0.976405000     -4.784603000
C       -2.217734000     -0.144618000     -4.714978000
H       -2.417414000     -1.183641000     -4.995891000
H       -1.158677000     -0.062060000     -4.453605000
H       -2.399964000      0.472025000     -5.601675000
C       -2.913527000      3.477634000      0.429436000
H       -2.884781000      2.532252000      0.982429000
C       -1.817134000      4.373619000      1.012646000
H       -1.967566000      4.488498000      2.091028000
H       -1.831788000      5.375551000      0.570479000
H       -0.823498000      3.941969000      0.854897000
C       -4.298400000      4.102115000      0.649084000
H       -4.469359000      4.285161000      1.714912000
H       -5.097061000      3.448217000      0.283623000
H       -4.379043000      5.059463000      0.121908000
C       -2.849715000     -1.895611000      1.608984000
C       -2.689731000     -3.179522000      1.067184000
C       -2.368391000     -4.209626000      1.951553000
H       -2.231951000     -5.218652000      1.572401000
C       -2.221691000     -3.964843000      3.310730000
H       -1.964167000     -4.779441000      3.982117000
C       -2.425684000     -2.688646000      3.820804000
H       -2.335808000     -2.521626000      4.890297000
C       -2.760197000     -1.623425000      2.983358000
C       -2.905583000     -3.478801000     -0.409740000
H       -2.888285000     -2.532219000     -0.961223000
C       -4.287876000     -4.112758000     -0.618430000
H       -4.466985000     -4.295060000     -1.683050000
H       -5.088053000     -3.465474000     -0.244632000
H       -4.356819000     -5.071652000     -0.092421000
C       -1.807766000     -4.365776000     -1.004110000
H       -0.815585000     -3.928901000     -0.851177000
H       -1.964987000     -4.477136000     -2.081875000
H       -1.813441000     -5.369626000     -0.566196000
C       -3.096632000     -0.260463000      3.573803000
H       -2.983773000      0.493593000      2.786821000
C       -2.176625000      0.142438000      4.729909000
H       -2.377829000      1.180139000      5.014591000
H       -1.120004000      0.064892000      4.457317000
H       -2.346878000     -0.476385000      5.617451000
C       -4.559965000     -0.238714000      4.040768000
H       -4.812818000      0.744630000      4.450558000
H       -4.722592000     -0.986582000      4.825049000
H       -5.255795000     -0.453331000      3.224080000
Cl      -0.358766000      1.220579000      1.919908000
Cl       0.362426000      1.918905000     -1.223354000
Cl      -0.370193000     -1.221483000     -1.917964000
Cl       0.372368000     -1.918757000      1.218854000
C        2.367450000      0.001517000     -0.007899000
N        3.205405000      0.704391000      0.798800000
N        3.198633000     -0.701273000     -0.821552000
C        4.528104000      0.440361000      0.494457000
C        2.867908000      1.606878000      1.878554000
C        4.523842000     -0.435690000     -0.529936000
C        2.851593000     -1.604028000     -1.898144000
H        5.338359000      0.898565000      1.040617000
C        2.714542000      1.070529000      3.165472000
C        2.781111000      2.980449000      1.601614000
H        5.329367000     -0.893308000     -1.083551000
C        2.766094000     -2.977419000     -1.620303000
C        2.685592000     -1.067495000     -3.183480000
C        2.402341000      1.959767000      4.194201000
C        2.928466000     -0.405623000      3.469696000
C        2.456562000      3.823084000      2.665825000
C        3.110667000      3.564277000      0.234162000
C        2.429218000     -3.819641000     -2.681064000
C        3.108594000     -3.561264000     -0.256057000
C        2.361574000     -1.956322000     -4.208891000
C        2.897091000      0.408709000     -3.489477000
H        2.271125000      1.584659000      5.205458000
C        2.258584000      3.318477000      3.945201000
H        2.906101000     -0.961105000      2.525555000
C        4.312929000     -0.614876000      4.098704000
C        1.833057000     -0.993787000      4.363654000
H        2.369296000      4.892260000      2.495286000
H        2.987082000      2.775474000     -0.516353000
C        2.195059000      4.725038000     -0.165457000
C        4.576784000      4.021594000      0.199571000
H        2.342240000     -4.888659000     -2.509639000
C        2.218886000     -3.314874000     -3.958376000
H        3.002129000     -2.769578000      0.493968000
C        4.570864000     -4.031732000     -0.239421000
C        2.187337000     -4.712258000      0.158794000
H        2.220007000     -1.581022000     -5.218673000
H        2.885138000      0.963802000     -2.544967000
C        1.792505000      0.998031000     -4.371226000
C        4.274750000      0.617475000     -4.133424000
H        2.008230000      3.993749000      4.758819000
H        5.111312000     -0.246800000      3.445948000
H        4.489779000     -1.679024000      4.285875000
H        4.387722000     -0.084029000      5.054500000
H        1.990056000     -2.070921000      4.481414000
H        0.839730000     -0.843324000      3.928633000
H        1.841772000     -0.549339000      5.364645000
H        2.389918000      5.005025000     -1.205643000
H        2.376088000      5.613427000      0.449093000
H        1.137334000      4.459772000     -0.078712000
H        4.824720000      4.426114000     -0.787200000
H        5.268966000      3.201170000      0.411938000
H        4.750133000      4.807610000      0.943203000
H        1.959440000     -3.989912000     -4.769345000
H        4.827876000     -4.436442000      0.744935000
H        5.267631000     -3.218044000     -0.462413000
H        4.727489000     -4.820811000     -0.983519000
H        1.131005000     -4.437486000      0.083890000
H        2.392410000     -4.990445000      1.197479000
H        2.352643000     -5.604416000     -0.454690000
H        1.947977000      2.075407000     -4.488759000
H        0.803739000      0.846418000     -3.926322000
H        1.791131000      0.555356000     -5.373011000
H        4.450176000      1.681599000     -4.322075000
H        4.338899000      0.086945000     -5.090154000
H        5.079883000      0.248756000     -3.489385000
Ta       0.001275000      0.000168000     -0.000455000
7
[TaCl6]- BS2
Cl       0.000000000      0.000000000      2.352079000
Cl       0.000000000      2.352079000      0.000000000
Cl       2.352079000      0.000000000      0.000000000
Cl       0.000000000      0.000000000     -2.352079000
Cl      -2.352079000      0.000000000      0.000000000
Cl       0.000000000     -2.352079000      0.000000000
Ta       0.000000000      0.000000000      0.000000000
6
TaBr5 BS2
Br       0.027093000      0.110070000      2.508864000
Br       0.027093000      0.110070000     -2.508864000
Br       0.027093000      2.547196000      0.000000000
Br       1.916548000     -1.433234000      0.000000000
Br      -1.961642000     -1.411315000      0.000000000
Ta      -0.017349000      0.037020000      0.000000000
12
Ta2Br10 BS2
Br      -2.452663000      0.000000000      1.869813000
Br       2.452663000      0.000000000      1.869813000
Br       0.000000000      1.888815000      3.660506000
Br       0.000000000     -1.888815000      3.660506000
Br       0.000000000      1.752400000     -0.000048000
Br       0.000000000     -1.752400000     -0.000048000
Br      -2.452672000      0.000000000     -1.869720000
Br       2.452672000      0.000000000     -1.869720000
Br       0.000000000      1.888679000     -3.660596000
Br       0.000000000     -1.888679000     -3.660596000
Ta       0.000000000      0.000000000      2.162060000
Ta       0.000000000      0.000000000     -2.162017000
71
TaBr5(Ipr) BS1
Ta      -0.000374000     -1.313831000     -0.014426000
Br      -0.000707000     -3.851546000     -0.039162000
Br       2.493809000     -1.480197000     -0.017061000
Br      -0.000227000     -0.967061000     -2.497973000
Br      -2.494317000     -1.479263000     -0.016988000
Br      -0.000138000     -1.020512000      2.476277000
N       -1.072748000      1.981072000      0.027401000
N        1.073582000      1.980818000      0.027233000
C        0.000324000      1.135129000      0.014719000
C       -0.673028000      3.303819000      0.048690000
H       -1.393993000      4.117489000      0.060962000
C        0.674182000      3.303681000      0.048579000
H        1.395383000      4.117134000      0.060899000
C       -2.500012000      1.731685000      0.019371000
C       -3.175136000      1.669929000      1.250323000
C       -4.565044000      1.526447000      1.215016000
H       -5.123456000      1.466523000      2.152739000
C       -5.249835000      1.463568000      0.006459000
H       -6.337266000      1.349411000      0.001177000
C       -4.556754000      1.558016000     -1.195395000
H       -5.108982000      1.522956000     -2.138009000
C       -3.166687000      1.702418000     -1.217522000
C       -2.460819000      1.788548000      2.588909000
H       -1.387495000      1.610949000      2.419972000
C       -2.614362000      3.204002000      3.158273000
H       -2.217193000      3.966685000      2.470693000
H       -2.075330000      3.295995000      4.114304000
H       -3.675750000      3.437280000      3.343269000
C       -2.939582000      0.740898000      3.596723000
H       -2.300069000      0.758492000      4.493197000
H       -2.899961000     -0.273157000      3.169820000
H       -3.972442000      0.935565000      3.926999000
C       -2.443161000      1.857497000     -2.547494000
H       -1.372238000      1.666733000     -2.377727000
C       -2.922182000      0.845729000     -3.591132000
H       -2.274621000      0.885581000     -4.481066000
H       -3.950354000      1.059312000     -3.924290000
H       -2.894889000     -0.181418000     -3.195766000
C       -2.583136000      3.291173000     -3.073196000
H       -2.037437000      3.409224000     -4.022582000
H       -2.185238000      4.029355000     -2.359806000
H       -3.641746000      3.537482000     -3.257315000
C        2.500760000      1.730941000      0.019310000
C        3.175782000      1.668964000      1.250308000
C        4.565684000      1.525109000      1.215113000
H        5.124031000      1.465170000      2.152872000
C        5.250522000      1.462107000      0.006603000
H        6.337931000      1.347741000      0.001355000
C        4.557550000      1.556745000     -1.195307000
H        5.109884000      1.521551000     -2.137843000
C        3.167549000      1.701528000     -1.217558000
C        2.461478000      1.787821000      2.588895000
H        1.388100000      1.610663000      2.419867000
C        2.615570000      3.203179000      3.158413000
H        2.076651000      3.295307000      4.114496000
H        2.218621000      3.966047000      2.470905000
H        3.677050000      3.436101000      3.343356000
C        2.939737000      0.739891000      3.596651000
H        2.899524000     -0.274100000      3.169650000
H        2.300224000      0.757817000      4.493118000
H        3.972717000      0.933947000      3.926918000
C        2.444035000      1.857060000     -2.547489000
H        1.373052000      1.666662000     -2.377623000
C        2.922467000      0.845237000     -3.591274000
H        2.276026000      0.886948000     -4.481937000
H        2.892797000     -0.182134000     -3.196663000
H        3.951395000      1.057139000     -3.923123000
C        2.584548000      3.290771000     -3.072935000
H        2.038510000      3.409316000     -4.022060000
H        3.643222000      3.536549000     -3.257431000
H        2.187388000      4.029026000     -2.359219000
71
TaBr5(Ipr) BS2
N        1.073448000      1.952101000     -0.000166000
N       -1.073413000      1.952121000     -0.000164000
C        0.000010000      1.103466000     -0.000081000
C        0.672181000      3.273993000     -0.000274000
H        1.390122000      4.079609000     -0.000346000
C       -0.672120000      3.274005000     -0.000263000
H       -1.390044000      4.079636000     -0.000321000
C        2.505380000      1.716470000     -0.000145000
C        3.173200000      1.684953000     -1.232698000
C        4.563277000      1.566060000     -1.204095000
H        5.115999000      1.534756000     -2.138929000
C        5.252475000      1.499123000     -0.000112000
H        6.335491000      1.410327000     -0.000103000
C        4.563269000      1.566277000      1.203853000
H        5.115978000      1.535150000      2.138702000
C        3.173191000      1.685152000      1.232422000
C        2.452484000      1.814413000     -2.566060000
H        1.385325000      1.631511000     -2.400860000
C        2.603707000      3.237942000     -3.119871000
H        2.202802000      3.985740000     -2.427838000
H        2.070780000      3.335413000     -4.071396000
H        3.659391000      3.473211000     -3.296294000
C        2.939040000      0.782744000     -3.589254000
H        2.298519000      0.807991000     -4.477207000
H        2.910719000     -0.230790000     -3.176375000
H        3.962877000      0.991551000     -3.917531000
C        2.452464000      1.814790000      2.565766000
H        1.385327000      1.631722000      2.400619000
C        2.939157000      0.783372000      3.589153000
H        2.298628000      0.808693000      4.477098000
H        3.962965000      0.992375000      3.917399000
H        2.910979000     -0.230240000      3.176458000
C        2.603519000      3.238439000      3.119301000
H        2.070624000      3.336023000      4.070834000
H        2.202473000      3.986052000      2.427148000
H        3.659179000      3.473885000      3.295630000
C       -2.505349000      1.716518000     -0.000135000
C       -3.173176000      1.684997000     -1.232685000
C       -4.563254000      1.566139000     -1.204074000
H       -5.115979000      1.534824000     -2.138906000
C       -5.252447000      1.499227000     -0.000086000
H       -6.335465000      1.410449000     -0.000069000
C       -4.563232000      1.566371000      1.203875000
H       -5.115940000      1.535264000      2.138725000
C       -3.173151000      1.685219000      1.232436000
C       -2.452462000      1.814387000     -2.566055000
H       -1.385316000      1.631395000     -2.400872000
C       -2.603576000      3.237926000     -3.119870000
H       -2.070653000      3.335350000     -4.071403000
H       -2.202601000      3.985693000     -2.427845000
H       -3.659243000      3.473279000     -3.296279000
C       -2.939125000      0.782753000     -3.589235000
H       -2.910863000     -0.230783000     -3.176356000
H       -2.298629000      0.807953000     -4.477207000
H       -3.962957000      0.991633000     -3.917479000
C       -2.452409000      1.814844000      2.565772000
H       -1.385274000      1.631785000      2.400602000
C       -2.939070000      0.783405000      3.589151000
H       -2.298518000      0.808716000      4.477079000
H       -2.910895000     -0.230199000      3.176438000
H       -3.962870000      0.992392000      3.917430000
C       -2.603472000      3.238483000      3.119332000
H       -2.070555000      3.336059000      4.070854000
H       -3.659131000      3.473908000      3.295692000
H       -2.202455000      3.986115000      2.427184000
Br      -0.000039000     -3.852684000      0.000127000
Br      -2.481780000     -1.477961000      0.000217000
Br       0.000031000     -1.010868000      2.485469000
Br      -0.000053000     -1.011232000     -2.485278000
Br       2.481754000     -1.478010000      0.000138000
Ta      -0.000015000     -1.286964000      0.000110000
70
[TaBr4(Ipr)]+ BS2
N        1.084552000      0.053299000      1.867553000
N       -1.070261000      0.111195000      1.872828000
C        0.004643000      0.051580000      1.052377000
C        0.686796000      0.110834000      3.190399000
H        1.402609000      0.116665000      3.998202000
C       -0.663401000      0.151573000      3.193455000
H       -1.373253000      0.205327000      4.004727000
C        2.480426000      0.016371000      1.473483000
C        3.159084000      1.237211000      1.309486000
C        4.491797000      1.172966000      0.900576000
H        5.050895000      2.092243000      0.755658000
C        5.119708000     -0.048094000      0.689474000
H        6.157817000     -0.073540000      0.370156000
C        4.437445000     -1.236214000      0.914822000
H        4.954364000     -2.181795000      0.782173000
C        3.102416000     -1.234332000      1.323594000
C        2.532788000      2.580427000      1.658216000
H        1.444305000      2.487432000      1.572651000
C        2.858573000      2.947202000      3.114370000
H        2.498772000      2.193440000      3.820937000
H        2.394362000      3.903561000      3.375401000
H        3.941134000      3.045327000      3.250381000
C        2.978281000      3.713377000      0.727700000
H        2.364660000      4.601510000      0.908963000
H        2.881884000      3.439602000     -0.327222000
H        4.019925000      3.996713000      0.911293000
C        2.415941000     -2.542958000      1.685740000
H        1.332507000     -2.394919000      1.626273000
C        2.779183000     -3.691294000      0.739177000
H        2.130184000     -4.550844000      0.935170000
H        3.811744000     -4.024139000      0.887768000
H        2.661324000     -3.405794000     -0.311050000
C        2.752973000     -2.922715000      3.135487000
H        2.252292000     -3.857271000      3.407918000
H        2.436924000     -2.150431000      3.843845000
H        3.832460000     -3.066923000      3.254241000
C       -2.468119000      0.139029000      1.484563000
C       -3.061560000      1.384040000      1.214520000
C       -4.397089000      1.377394000      0.808273000
H       -4.892089000      2.317468000      0.584546000
C       -5.107459000      0.188959000      0.699627000
H       -6.145481000      0.207421000      0.379553000
C       -4.507133000     -1.020038000      1.026922000
H       -5.087138000     -1.936148000      0.970771000
C       -3.174739000     -1.075487000      1.438723000
C       -2.343264000      2.705281000      1.446569000
H       -1.264004000      2.531013000      1.379557000
C       -2.643628000      3.218881000      2.862780000
H       -2.123374000      4.165489000      3.040486000
H       -2.325075000      2.508024000      3.631589000
H       -3.718227000      3.391332000      2.988122000
C       -2.703194000      3.773972000      0.409660000
H       -2.621092000      3.392973000     -0.613267000
H       -2.027062000      4.628834000      0.511708000
H       -3.722368000      4.147771000      0.553394000
C       -2.577098000     -2.394512000      1.908065000
H       -1.486156000     -2.326190000      1.832188000
C       -3.027926000     -3.592542000      1.065736000
H       -2.436123000     -4.474133000      1.331886000
H       -2.905723000     -3.408345000     -0.005955000
H       -4.078551000     -3.839914000      1.250134000
C       -2.930148000     -2.633313000      3.384195000
H       -2.484728000     -3.570693000      3.732336000
H       -4.015950000     -2.704164000      3.511311000
H       -2.569034000     -1.827661000      4.030402000
Br       0.231017000      2.378495000     -1.096751000
Br      -1.935788000      0.020301000     -2.729179000
Br      -0.217168000     -2.480686000     -0.790434000
Br       1.891295000     -0.319775000     -2.740346000
Ta      -0.006740000     -0.067644000     -1.260575000
135
[TaBr4(Ipr)2]+ BS2
N        3.239798000     -0.429536000      0.981670000
N        3.237936000      0.439919000     -0.982144000
C        2.399164000      0.004800000      0.000330000
C        4.562993000     -0.267865000      0.613373000
H        5.370235000     -0.560757000      1.266741000
C        4.561918000      0.280346000     -0.616810000
H        5.367631000      0.570634000     -1.273455000
C        2.947897000     -1.004165000      2.280656000
C        2.859734000     -2.400642000      2.384825000
C        2.636744000     -2.932969000      3.655762000
H        2.558535000     -4.009321000      3.778737000
C        2.531869000     -2.108858000      4.769125000
H        2.367402000     -2.543808000      5.751183000
C        2.673210000     -0.733350000      4.638801000
H        2.627192000     -0.106091000      5.524331000
C        2.893549000     -0.147858000      3.391084000
C        3.064467000     -3.325843000      1.194171000
H        2.917382000     -2.741346000      0.279722000
C        4.502959000     -3.865078000      1.178515000
H        5.241094000     -3.057951000      1.135443000
H        4.657228000     -4.510770000      0.307717000
H        4.702388000     -4.456307000      2.079270000
C        2.063427000     -4.484156000      1.167226000
H        2.152019000     -5.031774000      0.223132000
H        1.033433000     -4.124711000      1.257621000
H        2.249044000     -5.197234000      1.977247000
C        3.140391000      1.350440000      3.286533000
H        2.982904000      1.651179000      2.245432000
C        2.177240000      2.174151000      4.145779000
H        2.293425000      3.237783000      3.912623000
H        2.376183000      2.051004000      5.215487000
H        1.135517000      1.897190000      3.956010000
C        4.595661000      1.677673000      3.654734000
H        4.778644000      2.753956000      3.570318000
H        5.306210000      1.161291000      3.001859000
H        4.808559000      1.377289000      4.686820000
C        2.942026000      1.009503000     -2.282028000
C        2.883093000      0.150356000     -3.389603000
C        2.653872000      0.731767000     -4.637351000
H        2.603316000      0.101328000     -5.520563000
C        2.508931000      2.106709000     -4.770735000
H        2.336704000      2.538471000     -5.752847000
C        2.619883000      2.934090000     -3.660379000
H        2.539809000      4.010058000     -3.785950000
C        2.850759000      2.405237000     -2.389197000
C        3.137462000     -1.345994000     -3.284134000
H        2.995946000     -1.645978000     -2.240597000
C        4.589399000     -1.665519000     -3.670788000
H        4.779876000     -2.740496000     -3.586394000
H        5.304796000     -1.142913000     -3.028050000
H        4.786739000     -1.366205000     -4.706219000
C        2.167054000     -2.173442000     -4.131689000
H        1.126515000     -1.901088000     -3.928068000
H        2.290871000     -3.236893000     -3.901344000
H        2.351721000     -2.047358000     -5.203746000
C        3.059446000      3.333250000     -1.201408000
H        2.928189000      2.746689000     -0.286020000
C        2.047308000      4.481894000     -1.162570000
H        2.141345000      5.029683000     -0.219111000
H        1.020033000      4.112543000     -1.241203000
H        2.216237000      5.197459000     -1.973994000
C        4.492761000      3.885694000     -1.200950000
H        4.650728000      4.531752000     -0.331098000
H        4.676491000      4.479875000     -2.103129000
H        5.238362000      3.084901000     -1.167017000
C       -2.388048000     -0.001811000     -0.000866000
N       -3.229648000      0.979285000      0.433235000
N       -3.227124000     -0.986377000     -0.432984000
C       -4.552565000      0.609936000      0.273456000
C       -2.941182000      2.282148000      1.000707000
C       -4.550968000     -0.620744000     -0.273236000
C       -2.935054000     -2.288958000     -0.999971000
H       -5.360075000      1.264652000      0.562891000
C       -2.897408000      3.391865000      0.142230000
C       -2.858229000      2.391352000      2.397043000
H       -5.356592000     -1.277085000     -0.564201000
C       -2.849774000     -2.400858000     -2.396002000
C       -2.887588000     -3.397063000     -0.139586000
C       -2.689104000      4.642449000      0.726007000
C       -3.152103000      3.287638000     -1.354852000
C       -2.647301000      3.665000000      2.927525000
C       -3.062735000      1.203666000      3.325587000
C       -2.632196000     -3.674477000     -2.923621000
C       -3.056608000     -1.216170000     -3.327011000
C       -2.673273000     -4.647904000     -0.720536000
C       -3.141920000     -3.291341000      1.357510000
H       -2.652560000      5.527280000      0.097043000
C       -2.549386000      4.777186000      2.101350000
H       -2.980631000      2.250612000     -1.661754000
C       -4.615371000      3.633128000     -1.669808000
C       -2.210015000      4.168691000     -2.180174000
H       -2.573861000      3.790781000      4.004042000
H       -2.909699000      0.287238000      2.745858000
C       -2.068409000      1.186462000      4.490093000
C       -4.504519000      1.185628000      3.855116000
H       -2.555472000     -3.802055000     -3.999689000
C       -2.530934000     -4.784720000     -2.095319000
H       -2.907464000     -0.298790000     -2.748350000
C       -4.497295000     -1.203221000     -3.859765000
C       -2.060135000     -1.198464000     -4.489519000
H       -2.634153000     -5.531317000     -0.089772000
H       -2.977504000     -2.252515000      1.661873000
C       -2.192232000     -4.163187000      2.183968000
C       -4.601705000     -3.648567000      1.676159000
H       -2.394165000      5.761511000      2.534535000
H       -5.310593000      2.966377000     -1.150154000
H       -4.804845000      3.549378000     -2.745001000
H       -4.843035000      4.660473000     -1.364164000
H       -2.329410000      3.940989000     -3.244651000
H       -1.163716000      3.994600000     -1.911523000
H       -2.426270000      5.233955000     -2.047773000
H       -2.161096000      0.247173000      5.045297000
H       -2.257092000      2.002934000      5.195005000
H       -1.036228000      1.271535000      4.135758000
H       -4.660546000      0.316904000      4.503163000
H       -5.236321000      1.137025000      3.042291000
H       -4.710946000      2.088161000      4.441195000
H       -2.370595000     -5.769132000     -2.526403000
H       -4.654903000     -0.335315000     -4.508577000
H       -5.231296000     -1.156890000     -3.048853000
H       -4.698770000     -2.106847000     -4.445906000
H       -1.028787000     -1.287918000     -4.133493000
H       -2.149548000     -0.257509000     -5.042485000
H       -2.249674000     -2.012714000     -5.196829000
H       -2.309634000     -3.930605000      3.247606000
H       -1.147465000     -3.986096000      1.911007000
H       -2.403612000     -5.230178000      2.057803000
H       -4.789798000     -3.564790000      2.751583000
H       -4.820471000     -4.678557000      1.372775000
H       -5.304497000     -2.989500000      1.157191000
Br       0.359168000     -2.207049000     -1.055758000
Br      -0.343308000      1.058622000     -2.207424000
Br       0.355753000      2.210253000      1.056782000
Br      -0.344023000     -1.056269000      2.208368000
Ta       0.006483000      0.001365000      0.000492000
7
[TaBr6]- BS2
Br       0.000000000      0.000000000      2.529926000
Br       0.000000000      2.529926000      0.000000000
Br       2.529926000      0.000000000      0.000000000
Br       0.000000000      0.000000000     -2.529926000
Br       0.000000000     -2.529926000      0.000000000
Br      -2.529926000      0.000000000      0.000000000
Ta       0.000000000      0.000000000      0.000000000