70
1 (in gas phase, Charge 0, Multiplicity 1)
Cu       0.000046000      0.009845000     -1.624481000
Cl       0.000403000      0.027790000     -3.794737000
P        1.717286000     -0.051979000     -0.195306000
P       -1.717507000      0.053101000     -0.194673000
N        1.313812000      0.042577000      1.457550000
N       -1.314151000     -0.069524000      1.456411000
N       -0.000315000     -0.031965000      3.546786000
C        2.490744000     -0.044976000      2.345255000
H        3.377183000      0.301686000      1.799093000
H        2.679214000     -1.097895000      2.623326000
C        2.310613000      0.789902000      3.593485000
H        3.229142000      0.765009000      4.202127000
H        2.124811000      1.840340000      3.314796000
C        1.151727000      0.240328000      4.387396000
H        1.460813000     -0.689290000      4.906339000
H        0.855555000      0.954173000      5.178856000
C       -1.152362000     -0.319221000      4.382429000
H       -1.460645000      0.600821000      4.918624000
H       -0.856503000     -1.047846000      5.160430000
C       -2.311877000     -0.853045000      3.578719000
H       -2.127374000     -1.898493000      3.281093000
H       -3.230392000     -0.838016000      4.187697000
C       -2.490815000      0.004329000      2.345649000
H       -3.377885000     -0.331153000      1.793604000
H       -2.677410000      1.052459000      2.642476000
C        2.830687000     -1.498163000     -0.299230000
C        2.218321000     -2.737501000     -0.524458000
H        1.133650000     -2.788417000     -0.657494000
C        2.975022000     -3.903377000     -0.600801000
C        4.360792000     -3.843066000     -0.469982000
C        4.983476000     -2.613945000     -0.262639000
H        6.071439000     -2.559100000     -0.169033000
C        4.223397000     -1.450023000     -0.176113000
H        4.726584000     -0.492619000     -0.022494000
C        2.791120000      1.384382000     -0.514867000
C        2.785787000      2.522294000      0.296531000
H        2.195237000      2.530068000      1.214758000
C        3.517831000      1.413462000     -1.713566000
H        3.494988000      0.551933000     -2.386124000
C       -2.825734000      1.504729000     -0.275540000
C       -4.218234000      1.460365000     -0.148209000
H       -4.724749000      0.502896000     -0.006393000
C       -4.973968000      2.628329000     -0.215830000
C       -2.961613000      3.914459000     -0.543277000
C       -2.209267000      2.744660000     -0.485764000
H       -1.124885000      2.793154000     -0.621945000
C       -2.796421000     -1.374248000     -0.536661000
C       -2.789988000     -2.526999000      0.253556000
H       -2.195832000     -2.552705000      1.169142000
C       -3.524472000     -3.650749000     -0.123001000
H       -3.510674000     -4.543624000      0.507998000
C       -4.267982000     -3.637552000     -1.299432000
H       -4.842833000     -4.518717000     -1.596541000
C       -4.263504000     -2.499407000     -2.105848000
C       -3.528040000     -1.379872000     -1.732674000
H       -3.506590000     -0.506022000     -2.389164000
B       -0.000186000     -0.019322000      2.110457000
C        3.516746000      3.654196000     -0.062167000
C        4.249862000      2.541002000     -2.068874000
C       -4.347109000      3.857778000     -0.408308000
H       -6.061810000      2.576477000     -0.119175000
H       -2.463748000      4.872942000     -0.711197000
H       -4.827706000     -2.487226000     -3.041910000
H        3.503855000      4.535256000      0.585246000
C        4.255575000      3.664069000     -1.241553000
H        4.810249000      2.547193000     -3.007282000
H       -4.941731000      4.773630000     -0.464105000
H        4.827674000      4.551624000     -1.524631000
H        2.480340000     -4.861439000     -0.780195000
H        4.958789000     -4.755696000     -0.540617000

70
1 (in gas phase, Charge 0, Multiplicity 3)
Cu      -0.004129000     -0.579226000     -1.497275000
Cl      -0.797628000     -1.297852000     -3.350789000
P        1.728231000     -0.135856000     -0.167085000
P       -1.605774000      0.033292000     -0.017142000
N        1.293951000      0.075066000      1.514817000
N       -1.165612000      0.803630000      1.396579000
N        0.317261000      1.566790000      3.224040000
C        2.437261000     -0.003482000      2.441786000
H        3.305810000     -0.425129000      1.918686000
H        2.198109000     -0.704778000      3.262230000
C        2.769403000      1.367987000      3.001545000
H        3.677045000      1.327025000      3.626174000
H        2.976133000      2.050370000      2.160899000
C        1.604104000      1.863948000      3.836123000
H        1.636966000      1.397284000      4.840731000
H        1.683534000      2.955492000      3.995433000
C       -0.774016000      2.180436000      3.952746000
H       -0.769532000      3.277847000      3.794380000
H       -0.618840000      2.021862000      5.036058000
C       -2.110252000      1.605726000      3.535169000
H       -2.211942000      0.575014000      3.915575000
H       -2.928181000      2.201189000      3.972168000
C       -2.234814000      1.609248000      2.024990000
H       -3.214718000      1.204288000      1.733669000
H       -2.195363000      2.646092000      1.647102000
C        2.540097000     -1.759074000     -0.078918000
C        2.040497000     -2.768018000      0.759513000
H        1.223423000     -2.540531000      1.448474000
C        2.577879000     -4.051267000      0.722875000
C        3.627395000     -4.346191000     -0.145345000
C        4.129079000     -3.351803000     -0.985268000
H        4.948744000     -3.576989000     -1.672693000
C        3.582415000     -2.072913000     -0.963273000
H        3.959335000     -1.302434000     -1.638813000
C        2.773820000      1.009524000     -0.923546000
C        4.139461000      1.223014000     -0.499359000
H        4.612761000      0.517561000      0.189208000
C        2.236723000      1.975493000     -1.850196000
H        1.211315000      1.849764000     -2.216845000
C       -2.625050000      1.237597000     -0.912879000
C       -3.990750000      1.073083000     -1.156751000
H       -4.512365000      0.186295000     -0.792338000
C       -4.697027000      2.041363000     -1.867679000
C       -2.684689000      3.351547000     -2.094917000
C       -1.976360000      2.384490000     -1.390794000
H       -0.905692000      2.525228000     -1.213711000
C       -2.669538000     -1.371769000      0.397400000
C       -2.901923000     -1.743962000      1.725039000
H       -2.467655000     -1.159957000      2.538092000
C       -3.675398000     -2.865762000      2.015443000
H       -3.852865000     -3.147122000      3.056674000
C       -4.215209000     -3.627759000      0.982501000
H       -4.819731000     -4.509519000      1.210917000
C       -3.970597000     -3.273185000     -0.344103000
C       -3.195373000     -2.156679000     -0.639402000
H       -2.977697000     -1.906435000     -1.681592000
B        0.165896000      0.816352000      2.023808000
C        4.870377000      2.296014000     -0.974086000
C        2.990995000      3.025938000     -2.313388000
C       -4.047289000      3.179721000     -2.336809000
H       -5.764747000      1.901996000     -2.055501000
H       -2.167200000      4.240189000     -2.464689000
H       -4.375320000     -3.878937000     -1.158706000
H        5.905319000      2.419075000     -0.637522000
C        4.323778000      3.219764000     -1.878610000
H        2.551535000      3.717994000     -3.038598000
H       -4.603082000      3.935877000     -2.897416000
H        4.913419000      4.063822000     -2.242352000
H        2.174426000     -4.827520000      1.378891000
H        4.050968000     -5.353745000     -0.172710000


70
1 (in toluene, Charge 0,Multiplicity 1)
Cu       0.002489000      0.061187000     -1.627205000
Cl       0.005467000      0.160560000     -3.832713000
P        1.727617000     -0.045211000     -0.199233000
P       -1.726354000      0.059688000     -0.199295000
N        1.313484000      0.097414000      1.443966000
N       -1.312166000     -0.083045000      1.443797000
N        0.000523000      0.020442000      3.533022000
C        2.486972000      0.054558000      2.341778000
H        3.371309000      0.400462000      1.792098000
H        2.687573000     -0.986350000      2.653692000
C        2.281186000      0.923332000      3.562011000
H        3.198625000      0.942324000      4.172265000
H        2.066304000      1.958441000      3.248922000
C        1.137951000      0.362384000      4.370036000
H        1.475440000     -0.538421000      4.919915000
H        0.811288000      1.091583000      5.134661000
C       -1.138825000     -0.310855000      4.371382000
H       -1.492963000      0.599729000      4.894200000
H       -0.808675000     -1.014816000      5.157708000
C       -2.266855000     -0.910028000      3.569938000
H       -2.026772000     -1.945079000      3.274703000
H       -3.185546000     -0.939975000      4.177856000
C       -2.490705000     -0.065764000      2.336205000
H       -3.360894000     -0.446396000      1.786361000
H       -2.725995000      0.972313000      2.632585000
C        2.792364000     -1.529732000     -0.273784000
C        2.146060000     -2.740364000     -0.554778000
H        1.069664000     -2.746680000     -0.750912000
C        2.858435000     -3.936007000     -0.601071000
C        4.233959000     -3.934649000     -0.381047000
C        4.891301000     -2.734804000     -0.114420000
H        5.972034000     -2.726689000      0.051715000
C        4.175500000     -1.541372000     -0.059170000
H        4.707597000     -0.609457000      0.144643000
C        2.838441000      1.361078000     -0.534486000
C        2.740781000      2.554712000      0.187992000
H        2.066450000      2.615723000      1.045096000
C        3.680922000      1.318451000     -1.653760000
H        3.743981000      0.409074000     -2.256686000
C       -2.859787000      1.493091000     -0.259853000
C       -4.246385000      1.433058000     -0.079782000
H       -4.736349000      0.472130000      0.092604000
C       -5.018097000      2.591465000     -0.129056000
C       -3.035046000      3.899581000     -0.539829000
C       -2.266661000      2.739042000     -0.500354000
H       -1.187777000      2.800794000     -0.671448000
C       -2.770415000     -1.392037000     -0.555205000
C       -2.657070000     -2.574904000      0.182169000
H       -2.009895000     -2.605584000      1.061510000
C       -3.356816000     -3.719193000     -0.198188000
H       -3.259551000     -4.634833000      0.391691000
C       -4.173060000     -3.697563000     -1.325827000
H       -4.721516000     -4.594748000     -1.625388000
C       -4.277952000     -2.528187000     -2.078644000
C       -3.577810000     -1.386810000     -1.701052000
H       -3.650732000     -0.484843000     -2.314200000
B        0.000085000      0.013276000      2.098721000
C        3.489195000      3.671644000     -0.179858000
C        4.429330000      2.432967000     -2.019329000
C       -4.413887000      3.827059000     -0.354642000
H       -6.100870000      2.527590000      0.009461000
H       -2.554825000      4.862865000     -0.731051000
H       -4.904150000     -2.506015000     -2.974496000
H        3.402952000      4.595907000      0.398155000
C        4.339401000      3.612445000     -1.280875000
H        5.082045000      2.381551000     -2.894829000
H       -5.021534000      4.735305000     -0.394903000
H        4.925785000      4.488460000     -1.571071000
H        2.337117000     -4.870650000     -0.824138000
H        4.797914000     -4.870443000     -0.425856000

70
1 (in toluene, Charge 0,Multiplicity 3)
Cu      -0.002542000     -0.646616000     -1.469244000
Cl      -0.638015000     -1.533302000     -3.345780000
P        1.721328000     -0.111003000     -0.137798000
P       -1.612018000      0.050530000     -0.033221000
N        1.287003000      0.157359000      1.512512000
N       -1.173568000      0.882505000      1.344061000
N        0.283537000      1.680254000      3.177118000
C        2.416755000      0.093098000      2.461029000
H        3.294503000     -0.336852000      1.960857000
H        2.160175000     -0.592919000      3.288449000
C        2.738577000      1.472428000      3.004590000
H        3.634567000      1.438347000      3.646021000
H        2.960167000      2.143837000      2.159023000
C        1.559961000      1.981806000      3.809827000
H        1.572156000      1.527791000      4.820069000
H        1.639054000      3.074768000      3.955288000
C       -0.818459000      2.316270000      3.874389000
H       -0.806009000      3.408032000      3.685806000
H       -0.677929000      2.183989000      4.962595000
C       -2.149073000      1.734265000      3.452779000
H       -2.261258000      0.714224000      3.857487000
H       -2.970640000      2.344514000      3.861163000
C       -2.254775000      1.699854000      1.942433000
H       -3.228618000      1.280824000      1.652869000
H       -2.212957000      2.725764000      1.537484000
C        2.531447000     -1.734609000     -0.021078000
C        2.028246000     -2.725921000      0.835362000
H        1.209427000     -2.485801000      1.518243000
C        2.563338000     -4.010580000      0.823012000
C        3.612192000     -4.323313000     -0.040662000
C        4.116672000     -3.346583000     -0.898306000
H        4.935986000     -3.586133000     -1.581399000
C        3.573572000     -2.065013000     -0.898036000
H        3.955579000     -1.307993000     -1.585925000
C        2.751801000      1.027556000     -0.919829000
C        4.117336000      1.276285000     -0.495725000
H        4.591322000      0.609268000      0.229630000
C        2.215220000      1.944732000     -1.900289000
H        1.195351000      1.791510000     -2.271170000
C       -2.653339000      1.195295000     -0.979700000
C       -4.029150000      1.028957000     -1.161438000
H       -4.545803000      0.175553000     -0.718751000
C       -4.754277000      1.956433000     -1.906728000
C       -2.742262000      3.230523000     -2.291573000
C       -2.014762000      2.303062000     -1.553933000
H       -0.938204000      2.447835000     -1.422787000
C       -2.638701000     -1.361735000      0.448379000
C       -2.780581000     -1.728060000      1.790499000
H       -2.311301000     -1.128267000      2.572458000
C       -3.511459000     -2.863190000      2.135584000
H       -3.618872000     -3.138940000      3.187928000
C       -4.098025000     -3.644792000      1.143652000
H       -4.669109000     -4.536695000      1.415058000
C       -3.944627000     -3.295598000     -0.198113000
C       -3.213037000     -2.165521000     -0.547317000
H       -3.075647000     -1.917186000     -1.602937000
B        0.146144000      0.911854000      1.990318000
C        4.839902000      2.332212000     -1.014339000
C        2.961683000      2.981527000     -2.402951000
C       -4.114039000      3.056452000     -2.471529000
H       -5.829610000      1.816238000     -2.044290000
H       -2.232939000      4.090049000     -2.734506000
H       -4.388951000     -3.914261000     -0.981909000
H        5.871471000      2.480682000     -0.675892000
C        4.292429000      3.211318000     -1.967407000
H        2.519896000      3.635511000     -3.162053000
H       -4.685207000      3.781485000     -3.057448000
H        4.877324000      4.043332000     -2.365854000
H        2.158266000     -4.774061000      1.492914000
H        4.033224000     -5.332391000     -0.049689000


70
1 (in dcm, Charge 0, Multiplicity 1)
Cu       0.005005000      0.066531000     -1.621177000
Cl       0.011510000      0.167791000     -3.860251000
P        1.736398000     -0.047364000     -0.199164000
P       -1.732975000      0.061258000     -0.202067000
N        1.315321000      0.121857000      1.436011000
N       -1.312235000     -0.067763000      1.436830000
N        0.000301000      0.071945000      3.523611000
C        2.486492000      0.096717000      2.340030000
H        3.373992000      0.428079000      1.786708000
H        2.681803000     -0.937038000      2.677655000
C        2.274560000      0.993612000      3.538273000
H        3.190384000      1.029524000      4.149923000
H        2.055756000      2.019666000      3.198867000
C        1.132864000      0.444460000      4.356499000
H        1.474913000     -0.440267000      4.928220000
H        0.796323000      1.189270000      5.101150000
C       -1.135498000     -0.264829000      4.366823000
H       -1.500796000      0.646962000      4.878776000
H       -0.794924000     -0.955789000      5.159766000
C       -2.255381000     -0.886395000      3.571251000
H       -2.002057000     -1.920198000      3.282309000
H       -3.173270000     -0.921766000      4.179811000
C       -2.490663000     -0.053738000      2.332300000
H       -3.359086000     -0.445302000      1.787329000
H       -2.732130000      0.984491000      2.622640000
C        2.771904000     -1.553380000     -0.256603000
C        2.104288000     -2.750391000     -0.548821000
H        1.031110000     -2.733757000     -0.762017000
C        2.790666000     -3.962482000     -0.578311000
C        4.161339000     -3.991336000     -0.328539000
C        4.839436000     -2.805494000     -0.048186000
H        5.915832000     -2.821497000      0.143726000
C        4.149645000     -1.595627000     -0.009958000
H        4.698461000     -0.676979000      0.208638000
C        2.870003000      1.338706000     -0.547277000
C        2.747716000      2.555455000      0.133158000
H        2.046979000      2.643500000      0.966647000
C        3.754552000      1.260119000     -1.631899000
H        3.846902000      0.329779000     -2.198012000
C       -2.864752000      1.495939000     -0.272604000
C       -4.250854000      1.441346000     -0.084608000
H       -4.742981000      0.484415000      0.102657000
C       -5.019415000      2.602250000     -0.140071000
C       -3.033448000      3.902106000     -0.568558000
C       -2.268191000      2.738948000     -0.523058000
H       -1.188516000      2.797141000     -0.691772000
C       -2.775202000     -1.395628000     -0.546260000
C       -2.637444000     -2.577782000      0.189062000
H       -1.976348000     -2.603008000      1.058309000
C       -3.334853000     -3.728406000     -0.177989000
H       -3.218619000     -4.642536000      0.410832000
C       -4.174149000     -3.714292000     -1.289550000
H       -4.721877000     -4.615886000     -1.577216000
C       -4.305648000     -2.544855000     -2.039069000
C       -3.607708000     -1.396942000     -1.674460000
H       -3.708347000     -0.493507000     -2.281782000
B        0.000392000      0.043497000      2.091490000
C        3.509391000      3.660720000     -0.243901000
C        4.516034000      2.363680000     -2.007306000
C       -4.412524000      3.834789000     -0.378497000
H       -6.101511000      2.542882000      0.005844000
H       -2.550697000      4.863209000     -0.765040000
H       -4.954243000     -2.526787000     -2.919161000
H        3.403607000      4.602368000      0.301952000
C        4.398640000      3.567338000     -1.312249000
H        5.204011000      2.282962000     -2.853334000
H       -5.017686000      4.744601000     -0.421948000
H        4.996304000      4.433765000     -1.608407000
H        2.253000000     -4.886301000     -0.808151000
H        4.705073000     -4.939660000     -0.358412000

70
1 (in dcm, Charge 0, Multiplicity 3)
Cu       0.048607000     -0.209371000     -1.576452000
Cl      -0.652698000     -0.221750000     -3.665699000
P        1.741179000     -0.118471000     -0.108395000
P       -1.611257000     -0.002018000     -0.044396000
N        1.351724000      0.239063000      1.521445000
N       -1.221290000     -0.033063000      1.576644000
N        0.099963000      0.203672000      3.649159000
C        2.572842000      0.326139000      2.352322000
H        3.389257000      0.745733000      1.747209000
H        2.891073000     -0.683198000      2.668571000
C        2.341097000      1.198515000      3.567068000
H        3.275019000      1.290872000      4.144330000
H        2.044370000      2.210549000      3.242828000
C        1.264807000      0.584339000      4.432511000
H        1.666063000     -0.302450000      4.960832000
H        0.947722000      1.300601000      5.212139000
C       -1.028318000     -0.110317000      4.509708000
H       -1.390543000      0.814312000      5.000248000
H       -0.684641000     -0.782485000      5.316931000
C       -2.155193000     -0.756570000      3.737905000
H       -1.904195000     -1.799847000      3.483012000
H       -3.069400000     -0.770335000      4.352417000
C       -2.406058000      0.023862000      2.466336000
H       -3.275151000     -0.396221000      1.942904000
H       -2.643377000      1.075219000      2.706639000
C        2.765223000     -1.478770000     -0.390603000
C        2.175001000     -2.752344000     -0.755273000
H        1.101103000     -2.795951000     -0.971354000
C        2.928865000     -3.896315000     -0.845714000
C        4.322379000     -3.889746000     -0.560309000
C        4.918020000     -2.662927000     -0.187350000
H        5.991398000     -2.632236000      0.032806000
C        4.190014000     -1.496619000     -0.096523000
H        4.694111000     -0.568679000      0.186144000
C        2.584135000      1.401989000     -0.652546000
C        2.282015000      2.645465000     -0.079832000
H        1.600641000      2.696867000      0.772499000
C        3.456994000      1.359117000     -1.748781000
H        3.692814000      0.398952000     -2.212597000
C       -2.615960000      1.479136000     -0.343679000
C       -3.997446000      1.536118000     -0.117967000
H       -4.541578000      0.648222000      0.210737000
C       -4.691804000      2.726378000     -0.317362000
C       -2.642139000      3.821990000     -0.970454000
C       -1.946571000      2.631384000     -0.775765000
H       -0.870352000      2.599422000     -0.968205000
C       -2.654867000     -1.448612000     -0.359134000
C       -2.466044000     -2.615151000      0.392310000
H       -1.762283000     -2.618101000      1.228045000
C       -3.173068000     -3.774085000      0.081277000
H       -3.020473000     -4.677648000      0.677322000
C       -4.067922000     -3.781686000     -0.987350000
H       -4.621504000     -4.692209000     -1.232155000
C       -4.250551000     -2.627351000     -1.748103000
C       -3.545277000     -1.467071000     -1.440828000
H       -3.686933000     -0.575016000     -2.054490000
B        0.089722000      0.130146000      2.226925000
C        2.846612000      3.815185000     -0.583389000
C        4.023950000      2.528835000     -2.249377000
C       -4.015857000      3.869954000     -0.741529000
H       -5.770007000      2.759719000     -0.140059000
H       -2.108446000      4.713259000     -1.310185000
H       -4.945273000     -2.629348000     -2.592051000
H        2.602877000      4.776923000     -0.123581000
C        3.720247000      3.759699000     -1.668727000
H        4.707387000      2.477565000     -3.101245000
H       -4.564693000      4.802396000     -0.899308000
H        4.163789000      4.677697000     -2.063992000
H        2.442451000     -4.831463000     -1.144028000
H        4.914072000     -4.805949000     -0.624942000


76
1-MeOH (in gas phase, Charge 0, Multiplicity 1)
Cu       0.007619000      0.624769000     -1.546610000
P        1.751362000      0.222520000     -0.195482000
P       -1.746244000      0.238950000     -0.206808000
O        0.009142000     -0.508834000      3.332476000
N        1.340026000     -0.494838000      1.268748000
N       -1.348887000     -0.437971000      1.281284000
N       -0.043974000     -2.517989000      2.026712000
H       -0.058358000     -2.813827000      1.043415000
C        2.976150000     -0.905632000     -0.969170000
C        2.455555000     -1.029973000      2.068654000
H        3.413270000     -0.672789000      1.670473000
H        2.382762000     -0.664644000      3.105199000
C       -2.975350000     -0.898760000     -0.959978000
C       -2.742859000      1.725754000      0.141111000
C        2.474637000     -1.908006000     -1.809187000
H        1.400382000     -1.951075000     -2.012296000
C       -3.309092000      2.398722000     -0.951195000
C       -4.357653000     -0.827887000     -0.754304000
H       -4.777074000     -0.030308000     -0.136251000
C        2.443376000     -2.553390000      2.067003000
H        3.293395000     -2.944762000      2.652271000
H        2.564502000     -2.918772000      1.033488000
C        1.162031000     -3.088475000      2.675854000
H        1.099135000     -2.801500000      3.734555000
H        1.110728000     -4.189070000      2.612057000
C       -2.870125000      2.281927000      1.415590000
H       -2.408197000      1.786037000      2.270699000
C       -4.701477000     -2.765179000     -2.155357000
H       -5.374767000     -3.488792000     -2.622950000
C        3.326247000     -2.825034000     -2.418790000
H        2.915566000     -3.594471000     -3.077890000
C       -2.476038000     -0.921698000      2.097422000
H       -2.376046000     -0.554912000      3.130942000
H       -3.421993000     -0.522553000      1.710223000
C       -2.477136000     -1.903735000     -1.798777000
H       -1.405790000     -1.937219000     -2.018608000
C       -3.570295000      3.473919000      1.602587000
H       -3.662079000      3.897023000      2.606742000
C       -5.214375000     -1.754499000     -1.344900000
H       -6.292095000     -1.682045000     -1.174837000
B       -0.009226000     -0.804581000      1.920074000
C       -3.328870000     -2.835669000     -2.385747000
H       -2.920816000     -3.607171000     -3.044070000
C       -0.024554000      0.832069000      3.739040000
H        0.323316000      1.519037000      2.946969000
H       -1.049406000      1.139287000      4.027006000
H        0.624788000      0.964171000      4.623313000
C       -2.530447000     -2.444616000      2.105052000
H       -3.386849000     -2.794694000      2.706965000
H       -2.685225000     -2.811040000      1.076697000
C       -1.264045000     -3.033516000      2.695619000
H       -1.262310000     -4.135370000      2.633416000
H       -1.171886000     -2.747597000      3.752384000
C        2.994360000      2.164478000      1.481182000
H        2.605361000      1.614519000      2.339537000
C        3.242624000      2.435344000     -0.900859000
H        3.034698000      2.098860000     -1.921344000
C        2.760616000      1.693238000      0.187219000
Cl       0.024678000      1.047470000     -3.686271000
C        4.360530000     -0.822816000     -0.784291000
H       -3.184607000      1.996317000     -1.960992000
C       -4.010387000      3.584557000     -0.764151000
C        4.701829000     -2.742142000     -2.210309000
C       -4.145965000      4.124532000      0.515498000
C        3.713722000      3.341928000      1.687929000
C        3.964453000      3.605667000     -0.694323000
C        5.217224000     -1.734646000     -1.397899000
H        4.781096000     -0.027821000     -0.163676000
H       -4.444816000      4.098129000     -1.625855000
H        5.374789000     -3.453853000     -2.696274000
H       -4.693080000      5.059861000      0.661389000
C        4.204220000      4.061602000      0.602533000
H        3.888593000      3.698440000      2.706795000
H        4.332129000      4.173439000     -1.553076000
H        6.296694000     -1.652692000     -1.244073000
H        4.766340000      4.985313000      0.764561000

76
1-MeOH (in gas phase, Charge 0, Multiplicity 3)
Cu      -0.026088000     -0.189754000     -1.731620000
P        1.533482000      0.035606000     -0.132541000
P       -1.546599000      0.037670000     -0.099647000
O        0.022359000     -1.893012000      3.059552000
N        1.320776000     -0.972550000      1.181544000
N       -1.310915000     -0.991550000      1.193619000
N        0.027205000     -3.157999000      1.035944000
H        0.032423000     -2.995650000      0.010611000
C        3.126648000     -0.374372000     -0.951341000
C        2.480832000     -1.703875000      1.712007000
H        3.413626000     -1.180733000      1.465025000
H        2.409281000     -1.739573000      2.809798000
C       -3.167699000     -0.336809000     -0.873506000
C       -1.815945000      1.710218000      0.548279000
C        3.139169000     -1.332282000     -1.971020000
H        2.196441000     -1.810675000     -2.260561000
C       -1.937178000      2.763391000     -0.371999000
C       -4.349963000      0.294661000     -0.466133000
H       -4.324385000      1.034586000      0.336588000
C        2.525514000     -3.122468000      1.146785000
H        3.370909000     -3.680947000      1.584738000
H        2.702558000     -3.070373000      0.060543000
C        1.250298000     -3.901451000      1.430083000
H        1.154703000     -4.092049000      2.507804000
H        1.255772000     -4.872399000      0.905843000
C       -1.835953000      1.994143000      1.917212000
H       -1.725994000      1.180671000      2.636252000
C       -5.605882000     -0.935152000     -2.121466000
H       -6.556599000     -1.164755000     -2.610547000
C        4.322228000     -1.657215000     -2.629032000
H        4.310683000     -2.400508000     -3.430650000
C       -2.452861000     -1.759706000      1.711803000
H       -2.376603000     -1.820135000      2.808170000
H       -3.397639000     -1.251327000      1.482301000
C       -3.223684000     -1.259743000     -1.922787000
H       -2.295488000     -1.730670000     -2.265685000
C       -1.995493000      3.305225000      2.361884000
H       -2.013876000      3.515631000      3.434896000
C       -5.561198000     -0.006458000     -1.082831000
H       -6.475908000      0.494446000     -0.754575000
B        0.011028000     -1.604045000      1.648111000
C       -4.433917000     -1.558923000     -2.542874000
H       -4.457744000     -2.274320000     -3.369152000
C       -0.047431000     -0.840298000      3.979062000
H        0.613042000      0.001029000      3.700332000
H       -1.076902000     -0.441246000      4.070762000
H        0.260377000     -1.215144000      4.970337000
C       -2.469508000     -3.166602000      1.117952000
H       -3.312014000     -3.745718000      1.534081000
H       -2.631942000     -3.096775000      0.030231000
C       -1.185744000     -3.927932000      1.407869000
H       -1.167198000     -4.893449000      0.874031000
H       -1.100689000     -4.127906000      2.484964000
C        2.103297000      1.972736000      1.848891000
H        2.117967000      1.149380000      2.565984000
C        1.839885000      2.771337000     -0.416212000
H        1.621627000      2.578377000     -1.471526000
C        1.866098000      1.706820000      0.496603000
Cl      -0.139723000      1.110152000     -3.503705000
C        4.326349000      0.265840000     -0.615044000
H       -1.885174000      2.557712000     -1.445742000
C       -2.101315000      4.068652000      0.076201000
C        5.512086000     -1.024160000     -2.276873000
C       -2.132524000      4.344209000      1.444444000
C        2.326767000      3.278334000      2.281807000
C        2.067899000      4.072262000      0.018586000
C        5.511044000     -0.060680000     -1.269808000
H        4.336421000      1.033353000      0.161483000
H       -2.196269000      4.880984000     -0.649313000
H        6.441669000     -1.273730000     -2.795868000
H       -2.256476000      5.372616000      1.794403000
C        2.312317000      4.329865000      1.368198000
H        2.515160000      3.474825000      3.341013000
H        2.044024000      4.894547000     -0.701404000
H        6.439171000      0.448274000     -0.996121000
H        2.485364000      5.354416000      1.708554000


76
1-MeOH (in toluene, Charge 0, Multiplicity 1)
Cu       0.003359000      0.714930000     -1.519890000
P        1.760820000      0.212302000     -0.207095000
P       -1.757510000      0.217515000     -0.209660000
O        0.007088000     -0.510653000      3.308053000
N        1.345624000     -0.515545000      1.245077000
N       -1.347737000     -0.491408000      1.253680000
N       -0.016798000     -2.537930000      2.029169000
H       -0.025271000     -2.854533000      1.051334000
C        2.960472000     -0.925144000     -1.009591000
C        2.467999000     -1.033744000      2.049839000
H        3.422100000     -0.671625000      1.646687000
H        2.393889000     -0.655133000      3.081275000
C       -2.961386000     -0.923716000     -1.000078000
C       -2.780293000      1.680582000      0.176937000
C        2.431312000     -1.919721000     -1.842335000
H        1.351691000     -1.957853000     -2.017075000
C       -3.388338000      2.363091000     -0.886651000
C       -4.348612000     -0.866492000     -0.825215000
H       -4.789939000     -0.082859000     -0.205039000
C        2.468750000     -2.555710000      2.069330000
H        3.322728000     -2.929346000      2.660011000
H        2.590352000     -2.937125000      1.041797000
C        1.193546000     -3.092942000      2.685920000
H        1.130733000     -2.799357000      3.742530000
H        1.149333000     -4.193243000      2.629305000
C       -2.883093000      2.214258000      1.463837000
H       -2.394071000      1.711060000      2.299359000
C       -4.645472000     -2.792645000     -2.253381000
H       -5.302212000     -3.516873000     -2.743231000
C        3.258853000     -2.846159000     -2.470912000
H        2.825422000     -3.610170000     -3.121972000
C       -2.473823000     -0.987205000      2.067198000
H       -2.387257000     -0.606117000      3.096730000
H       -3.423828000     -0.608932000      1.668945000
C       -2.436427000     -1.921543000     -1.831518000
H       -1.358104000     -1.957943000     -2.014457000
C       -3.595099000      3.392581000      1.689887000
H       -3.666290000      3.796450000      2.703720000
C       -5.184210000     -1.793704000     -1.445331000
H       -6.265992000     -1.731509000     -1.297931000
B       -0.002415000     -0.842935000      1.902932000
C       -3.266727000     -2.853524000     -2.448350000
H       -2.836667000     -3.620126000     -3.098603000
C       -0.013870000      0.838059000      3.687317000
H        0.089325000      1.524122000      2.828415000
H       -0.960399000      1.085842000      4.207316000
H        0.812276000      1.048748000      4.393395000
C       -2.501967000     -2.509006000      2.092577000
H       -3.357120000     -2.864697000      2.692591000
H       -2.640031000     -2.892274000      1.067917000
C       -1.231169000     -3.067654000      2.699289000
H       -1.208388000     -4.168737000      2.646305000
H       -1.152653000     -2.771509000      3.754099000
C        2.924036000      2.167288000      1.494824000
H        2.451716000      1.646406000      2.329096000
C        3.380682000      2.370787000     -0.861428000
H        3.263547000      2.010256000     -1.887480000
C        2.791745000      1.665143000      0.197849000
Cl      -0.000076000      1.424845000     -3.623598000
C        4.348807000     -0.865904000     -0.845106000
H       -3.293587000      1.977981000     -1.906007000
C       -4.101585000      3.535453000     -0.661249000
C        4.639035000     -2.783040000     -2.286679000
C       -4.209317000      4.053311000      0.630117000
C        3.645288000      3.337497000      1.733893000
C        4.103501000      3.534720000     -0.623168000
C        5.181709000     -1.787606000     -1.477114000
H        4.793140000     -0.085187000     -0.223453000
H       -4.568937000      4.054727000     -1.502273000
H        5.293545000     -3.502876000     -2.785898000
H       -4.765851000      4.977926000      0.806477000
C        4.239969000      4.021254000      0.677616000
H        3.739172000      3.716762000      2.755345000
H        4.555596000      4.072083000     -1.461159000
H        6.264442000     -1.723691000     -1.337679000
H        4.803690000      4.939448000      0.864395000

76
1-MeOH (in toluene, Charge 0,Multiplicity 3)
Cu      -0.023540000     -0.166060000     -1.747979000
P        1.537198000      0.043500000     -0.133912000
P       -1.556887000      0.053216000     -0.112210000
O        0.004440000     -1.780191000      3.092175000
N        1.310179000     -0.968342000      1.167767000
N       -1.321236000     -0.979287000      1.172080000
N        0.011599000     -3.154800000      1.146451000
H        0.023425000     -3.066264000      0.116173000
C        3.110123000     -0.408115000     -0.970259000
C        2.470664000     -1.673946000      1.735126000
H        3.403958000     -1.169737000      1.453115000
H        2.405846000     -1.643867000      2.833804000
C       -3.157894000     -0.354757000     -0.913849000
C       -1.865368000      1.720378000      0.538450000
C        3.096736000     -1.436635000     -1.919518000
H        2.147897000     -1.936859000     -2.145728000
C       -2.000676000      2.779685000     -0.373018000
C       -4.351983000      0.298679000     -0.582879000
H       -4.355512000      1.079800000      0.179770000
C        2.506916000     -3.122246000      1.254302000
H        3.352029000     -3.655690000      1.722446000
H        2.679527000     -3.135232000      0.166135000
C        1.231575000     -3.879534000      1.585882000
H        1.136305000     -4.007674000      2.672454000
H        1.232197000     -4.878008000      1.118322000
C       -1.898579000      1.996413000      1.909319000
H       -1.781791000      1.181625000      2.625501000
C       -5.556012000     -1.023858000     -2.206366000
H       -6.490598000     -1.280474000     -2.713022000
C        4.259518000     -1.803254000     -2.591273000
H        4.227417000     -2.603720000     -3.335454000
C       -2.470675000     -1.717501000      1.720283000
H       -2.407589000     -1.716672000      2.819347000
H       -3.411897000     -1.220903000      1.453213000
C       -3.183527000     -1.340400000     -1.906446000
H       -2.245687000     -1.833019000     -2.188620000
C       -2.079105000      3.302062000      2.362333000
H       -2.106677000      3.503816000      3.436964000
C       -5.542548000     -0.035763000     -1.223245000
H       -6.466036000      0.484818000     -0.955346000
B       -0.003125000     -1.573728000      1.665916000
C       -4.372921000     -1.675209000     -2.548270000
H       -4.372060000     -2.441612000     -3.328115000
C       -0.076421000     -0.683207000      3.956813000
H        0.475236000      0.195826000      3.578126000
H       -1.126008000     -0.372781000      4.131954000
H        0.353115000     -0.966443000      4.934677000
C       -2.483112000     -3.153839000      1.205248000
H       -3.332136000     -3.705960000      1.643681000
H       -2.631658000     -3.144427000      0.113229000
C       -1.206445000     -3.901441000      1.551523000
H       -1.184385000     -4.893598000      1.071272000
H       -1.132514000     -4.042933000      2.638309000
C        2.188263000      1.953034000      1.848145000
H        2.213570000      1.122238000      2.556259000
C        1.880409000      2.783775000     -0.398406000
H        1.639532000      2.608275000     -1.451363000
C        1.910744000      1.706695000      0.499108000
Cl      -0.039323000      1.158707000     -3.560659000
C        4.316452000      0.257140000     -0.717956000
H       -1.949363000      2.584112000     -1.448211000
C       -2.185857000      4.079972000      0.082167000
C        5.455881000     -1.140053000     -2.325757000
C       -2.226130000      4.346283000      1.452059000
C        2.440286000      3.250101000      2.291548000
C        2.137010000      4.076575000      0.045850000
C        5.480966000     -0.108350000     -1.389372000
H        4.351133000      1.072868000      0.006507000
H       -2.291353000      4.895184000     -0.638860000
H        6.369560000     -1.421263000     -2.856883000
H       -2.366097000      5.370506000      1.808508000
C        2.416776000      4.313998000      1.392194000
H        2.658861000      3.429801000      3.348048000
H        2.108356000      4.907720000     -0.663914000
H        6.414072000      0.422733000     -1.182337000
H        2.611741000      5.331888000      1.740975000


76
1-MeOH (in dcm, Charge 0, Multiplicity 1)
Cu       0.005567000      0.784654000     -1.479883000
P        1.768032000      0.219715000     -0.200008000
P       -1.761591000      0.225765000     -0.202715000
O        0.014370000     -0.402946000      3.326421000
N        1.349603000     -0.471074000      1.263128000
N       -1.347853000     -0.437228000      1.275737000
N       -0.019044000     -2.464327000      2.100155000
H       -0.029921000     -2.815131000      1.133123000
C        2.893961000     -0.979135000     -1.018821000
C        2.476845000     -0.983093000      2.068672000
H        3.430069000     -0.640836000      1.644821000
H        2.418337000     -0.574668000      3.089656000
C       -2.889392000     -0.977237000     -1.012713000
C       -2.852352000      1.651298000      0.144561000
C        2.287457000     -1.985234000     -1.783596000
H        1.197602000     -2.000568000     -1.888067000
C       -3.543855000      2.249596000     -0.919129000
C       -4.279502000     -1.008024000     -0.852302000
H       -4.777175000     -0.257850000     -0.233534000
C        2.464121000     -2.503086000      2.129523000
H        3.319098000     -2.865577000      2.725362000
H        2.572643000     -2.915070000      1.112508000
C        1.189569000     -3.012595000      2.767939000
H        1.135480000     -2.695147000      3.818060000
H        1.133984000     -4.112493000      2.735268000
C       -2.916383000      2.249885000      1.405941000
H       -2.367641000      1.811816000      2.241230000
C       -4.437617000     -2.948474000     -2.285093000
H       -5.041583000     -3.713781000     -2.780527000
C        3.049491000     -2.961989000     -2.419624000
H        2.556788000     -3.737037000     -3.013076000
C       -2.477366000     -0.920118000      2.095534000
H       -2.396853000     -0.511767000      3.115011000
H       -3.426673000     -0.553575000      1.683680000
C       -2.291745000     -1.941172000     -1.836105000
H       -1.209100000     -1.915398000     -1.997870000
C       -3.668316000      3.408148000      1.607187000
H       -3.708376000      3.861220000      2.601782000
C       -5.047882000     -1.985699000     -1.482626000
H       -6.132834000     -1.993606000     -1.345652000
B       -0.000518000     -0.787082000      1.933874000
C       -3.054941000     -2.923566000     -2.462972000
H       -2.569345000     -3.665275000     -3.103035000
C       -0.026833000      0.959093000      3.655555000
H        0.150244000      1.613242000      2.783724000
H       -1.008678000      1.233206000      4.090021000
H        0.745868000      1.187345000      4.414063000
C       -2.501875000     -2.440112000      2.159410000
H       -3.358621000     -2.780217000      2.765851000
H       -2.632289000     -2.851608000      1.144837000
C       -1.232959000     -2.979948000      2.784076000
H       -1.205820000     -4.080901000      2.753930000
H       -1.157948000     -2.660865000      3.832402000
C        2.982485000      2.182349000      1.451069000
H        2.475416000      1.707773000      2.292661000
C        3.502045000      2.285680000     -0.898107000
H        3.402515000      1.891170000     -1.913480000
C        2.861280000      1.638682000      0.169038000
Cl      -0.000557000      1.647369000     -3.561019000
C        4.289632000     -0.966332000     -0.922523000
H       -3.489367000      1.812034000     -1.920065000
C       -4.296415000      3.402775000     -0.719089000
C        4.439664000     -2.940678000     -2.309392000
C       -4.362928000      3.985717000      0.547581000
C        3.739649000      3.334794000      1.667093000
C        4.260702000      3.432090000     -0.683446000
C        5.057046000     -1.938949000     -1.562771000
H        4.791843000     -0.187203000     -0.344682000
H       -4.830437000      3.853953000     -1.559930000
H        5.042455000     -3.701684000     -2.812789000
H       -4.951833000      4.893655000      0.704617000
C        4.383254000      3.960610000      0.602789000
H        3.824020000      3.744983000      2.677391000
H        4.754466000      3.921202000     -1.527662000
H        6.146900000     -1.912057000     -1.476467000
H        4.975832000      4.864003000      0.771765000

76
1-MeOH (in dcm, Charge 0, Multiplicity 3)
Cu      -0.013712000     -0.136916000     -1.766623000
P        1.549311000      0.025420000     -0.139774000
P       -1.547731000      0.073550000     -0.120570000
O        0.027565000     -1.713085000      3.095638000
N        1.319757000     -1.042232000      1.106810000
N       -1.309129000     -0.952344000      1.162006000
N       -0.064061000     -3.174720000      1.220361000
H       -0.084442000     -3.153000000      0.189102000
C        3.105578000     -0.412178000     -1.006323000
C        2.471567000     -1.778456000      1.655858000
H        3.412806000     -1.324140000      1.320707000
H        2.452094000     -1.708565000      2.754862000
C       -3.135162000     -0.362270000     -0.935993000
C       -1.873615000      1.742804000      0.516813000
C        3.091494000     -1.491485000     -1.899702000
H        2.155590000     -2.038626000     -2.058303000
C       -2.043302000      2.795262000     -0.397668000
C       -4.334877000      0.309750000     -0.669622000
H       -4.357637000      1.125510000      0.055327000
C        2.427137000     -3.241320000      1.226761000
H        3.272894000     -3.790680000      1.674306000
H        2.541021000     -3.300331000      0.132049000
C        1.141627000     -3.930765000      1.649515000
H        1.088135000     -4.003938000      2.743845000
H        1.080290000     -4.947758000      1.230307000
C       -1.878507000      2.029590000      1.886556000
H       -1.738056000      1.222601000      2.607167000
C       -5.503885000     -1.093764000     -2.252142000
H       -6.426763000     -1.375166000     -2.767115000
C        4.238367000     -1.850206000     -2.602811000
H        4.208482000     -2.694081000     -3.297612000
C       -2.477306000     -1.613783000      1.771738000
H       -2.395400000     -1.550675000      2.867655000
H       -3.402928000     -1.095248000      1.491044000
C       -3.141036000     -1.402813000     -1.872612000
H       -2.199003000     -1.914952000     -2.101594000
C       -2.062543000      3.336896000      2.334716000
H       -2.068574000      3.545093000      3.408461000
C       -5.510560000     -0.053676000     -1.323556000
H       -6.438561000      0.482272000     -1.106117000
B       -0.003907000     -1.579289000      1.660652000
C       -4.315536000     -1.769285000     -2.525400000
H       -4.300290000     -2.582009000     -3.256902000
C       -0.000560000     -0.574277000      3.910222000
H        0.505424000      0.290580000      3.446863000
H       -1.038502000     -0.270565000      4.152693000
H        0.510468000     -0.801189000      4.863644000
C       -2.552593000     -3.074873000      1.340257000
H       -3.410686000     -3.567934000      1.828146000
H       -2.723338000     -3.122344000      0.252465000
C       -1.297563000     -3.850957000      1.700565000
H       -1.323495000     -4.866768000      1.274913000
H       -1.199350000     -3.935239000      2.791039000
C        2.331630000      1.838768000      1.884310000
H        2.449152000      0.970569000      2.535872000
C        1.792714000      2.790644000     -0.268549000
H        1.462671000      2.668080000     -1.304612000
C        1.932669000      1.664137000      0.553825000
Cl      -0.019238000      1.250813000     -3.592316000
C        4.294147000      0.309506000     -0.842230000
H       -2.020459000      2.592855000     -1.472442000
C       -2.232486000      4.097666000      0.051985000
C        5.417540000     -1.126324000     -2.429111000
C       -2.242879000      4.373946000      1.421026000
C        2.589392000      3.115330000      2.381957000
C        2.056958000      4.064031000      0.227830000
C        5.441880000     -0.045662000     -1.549414000
H        4.331502000      1.158439000     -0.157602000
H       -2.366760000      4.906333000     -0.671836000
H        6.318058000     -1.401501000     -2.985315000
H       -2.387173000      5.398923000      1.773615000
C        2.454105000      4.229963000      1.555435000
H        2.902168000      3.239020000      3.422670000
H        1.942623000      4.934496000     -0.423928000
H        6.361275000      0.530074000     -1.411995000
H        2.654442000      5.231069000      1.947217000


92
2 (in gas phase, Charge 0,Multiplicity 1)
Cu       0.000003000      0.707375000      0.000000000
P        1.702642000     -0.740514000     -0.157641000
P       -1.702652000     -0.740497000      0.157627000
N        0.000013000      2.629212000      0.000010000
N        1.277097000     -2.383906000     -0.294805000
N       -1.277123000     -2.383894000      0.294779000
N       -0.000022000     -4.476256000     -0.000009000
C        3.031484000     -0.769087000      1.098770000
C       -3.031494000     -0.769045000     -1.098784000
C        2.535090000     -0.324346000     -1.724681000
C       -2.535094000     -0.324342000      1.724672000
C        2.343199000     -1.068453000     -2.892556000
C       -2.343226000     -1.068482000      2.892530000
H        1.760473000     -1.991383000     -2.857620000
H       -1.760527000     -1.991427000      2.857573000
C        3.248900000      0.880889000     -1.799731000
C       -3.248874000      0.880910000      1.799748000
H        3.370857000      1.504334000     -0.909328000
H       -3.370812000      1.504380000      0.909360000
C        4.400925000     -0.778643000      0.820414000
C       -4.400935000     -0.778597000     -0.820430000
H        4.749313000     -0.756656000     -0.214416000
H       -4.749324000     -0.756623000      0.214400000
C        1.161907000      3.333004000      0.291525000
C       -1.161875000      3.333018000     -0.291499000
C        1.070685000     -5.309448000     -0.515973000
C       -1.070735000     -5.309435000      0.515967000
H        1.560942000     -5.847123000      0.320403000
H       -1.560999000     -5.847113000     -0.320403000
H        0.634788000     -6.086019000     -1.172356000
H       -0.634841000     -6.086003000      1.172354000
C        2.096500000     -4.498718000     -1.270630000
C       -2.096540000     -4.498690000      1.270621000
H        2.998825000     -5.105878000     -1.448749000
H       -2.998869000     -5.105841000      1.448749000
H        1.701324000     -4.192346000     -2.253674000
H       -1.701358000     -4.192313000      2.253662000
C        2.445380000     -3.272605000     -0.456364000
C       -2.445413000     -3.272581000      0.456348000
H        3.252911000     -2.716680000     -0.950452000
H       -3.252936000     -2.716644000      0.950437000
H        2.829108000     -3.579659000      0.533409000
H       -2.829149000     -3.579637000     -0.533421000
C        2.083943000      2.831976000      1.231819000
C       -2.083915000      2.832008000     -1.231798000
H        1.817361000      1.931927000      1.790728000
H       -1.817342000      1.931962000     -1.790716000
C        2.877418000     -0.636322000     -4.105640000
H        2.720182000     -1.231002000     -5.009664000
C        3.783560000      1.308920000     -3.010329000
H        4.333711000      2.252405000     -3.050189000
C        1.521064000      4.524782000     -0.375472000
C       -1.521021000      4.524793000      0.375508000
H        0.836768000      4.941717000     -1.117643000
H       -0.836721000      4.941715000      1.117685000
C        2.616618000     -0.785605000      2.436667000
C       -2.616626000     -0.785547000     -2.436681000
H        1.548025000     -0.755411000      2.671789000
H       -1.548034000     -0.755357000     -2.671802000
C        5.333967000     -0.807504000      1.855296000
C       -5.333977000     -0.807438000     -1.855313000
H        6.401937000     -0.809373000      1.621172000
H       -6.401946000     -0.809305000     -1.621190000
C        3.301931000      3.461360000      1.471324000
C       -3.301897000      3.461406000     -1.471298000
H        3.987168000      3.033701000      2.209974000
H       -3.987138000      3.033761000     -2.209952000
C        3.643254000      4.631084000      0.794695000
C       -3.643210000      4.631127000     -0.794658000
H        4.596287000      5.131187000      0.985993000
H       -4.596238000      5.131241000     -0.985951000
C        3.603443000      0.549749000     -4.166380000
H        4.020470000      0.890592000     -5.117800000
B       -0.000017000     -3.040847000     -0.000015000
C        3.546033000     -0.825299000      3.471460000
C       -3.546041000     -0.825222000     -3.471476000
H        3.204505000     -0.835986000      4.509832000
H       -3.204512000     -0.835897000     -4.509848000
C        4.909657000     -0.833670000      3.181542000
C       -4.909666000     -0.833589000     -3.181559000
H        5.642910000     -0.854000000      3.992279000
H       -5.642918000     -0.853903000     -3.992298000
C       -2.877437000     -0.636365000      4.105623000
C       -3.783525000      1.308926000      3.010355000
C        2.733917000      5.155683000     -0.125830000
C       -2.733868000      5.155708000      0.125873000
H       -2.720220000     -1.231072000      5.009633000
C       -3.603431000      0.549724000      4.166389000
H       -4.333652000      2.252425000      3.050236000
H        2.979628000      6.071992000     -0.672110000
H       -2.979570000      6.072015000      0.672161000
H       -4.020451000      0.890554000      5.117816000

92
2 (in gas phase, Charge 0,Multiplicity 3)
Cu      -0.052909000      0.667721000     -0.004385000
P        1.546841000     -0.907292000     -0.270893000
P       -1.932995000     -0.554131000      0.086998000
N        0.286830000      2.641053000      0.165539000
N        0.933947000     -2.433826000     -0.646589000
N       -1.564182000     -2.282171000      0.113464000
N       -0.543644000     -4.414199000     -0.613364000
C        2.802227000     -1.230762000      1.024055000
C       -3.268622000     -0.145309000     -0.942591000
C        2.495706000     -0.394037000     -1.742766000
C       -2.489056000     -0.344454000      1.825887000
C        2.104011000     -0.814098000     -3.018960000
C       -1.926834000     -1.098931000      2.864578000
H        1.300483000     -1.546923000     -3.121033000
H       -1.252630000     -1.923244000      2.618148000
C        3.502192000      0.575604000     -1.634407000
C       -3.361570000      0.698746000      2.166415000
H        3.804022000      0.947310000     -0.651770000
H       -3.806539000      1.300302000      1.370953000
C        4.154364000     -1.505641000      0.795031000
C       -4.665371000     -0.380648000     -0.647736000
H        4.546738000     -1.513365000     -0.224188000
H       -4.951424000     -0.787975000      0.325472000
C        1.603510000      2.995275000      0.518618000
C       -0.624814000      3.606444000     -0.104983000
C        0.382675000     -5.241763000     -1.357301000
C       -1.676772000     -5.202272000     -0.165739000
H        0.832669000     -5.998956000     -0.682464000
H       -2.302016000     -5.494506000     -1.033888000
H       -0.173049000     -5.807810000     -2.129703000
H       -1.301272000     -6.143649000      0.279595000
C        1.478394000     -4.421073000     -1.996198000
C       -2.516361000     -4.444873000      0.835769000
H        2.300352000     -5.078490000     -2.323899000
H       -3.460207000     -4.984859000      1.017574000
H        1.100310000     -3.889879000     -2.885466000
H       -1.985358000     -4.364574000      1.800059000
C        1.983117000     -3.413914000     -0.985497000
C       -2.801114000     -3.059780000      0.297188000
H        2.854263000     -2.885306000     -1.395748000
H       -3.454567000     -2.522929000      0.999657000
H        2.325146000     -3.939912000     -0.074910000
H       -3.357705000     -3.131608000     -0.654926000
C        2.182256000      2.412801000      1.653882000
C       -1.866835000      3.218212000     -0.682543000
H        1.581623000      1.740802000      2.270122000
H       -2.057789000      2.160739000     -0.874972000
C        2.721029000     -0.300753000     -4.157806000
H        2.402766000     -0.643090000     -5.146109000
C        4.119737000      1.086043000     -2.772643000
H        4.905958000      1.838517000     -2.667695000
C        2.377985000      3.844447000     -0.284788000
C       -0.427887000      4.987553000      0.195832000
H        1.943908000      4.267722000     -1.192879000
H        0.485969000      5.307836000      0.695876000
C        2.333731000     -1.228540000      2.344800000
C       -2.984079000      0.339753000     -2.275217000
H        1.278812000     -1.013475000      2.543292000
H       -1.939509000      0.464915000     -2.582539000
C        5.016362000     -1.766518000      1.858389000
C       -5.651615000     -0.071111000     -1.559072000
H        6.070997000     -1.977610000      1.661462000
H       -6.697713000     -0.248068000     -1.285380000
C        3.499667000      2.696133000      1.994036000
C       -2.828908000      4.161241000     -0.994484000
H        3.933871000      2.239914000      2.887187000
H       -3.763399000      3.831604000     -1.455156000
C        4.266612000      3.543867000      1.193986000
C       -2.606558000      5.513096000     -0.712967000
H        5.305861000      3.756617000      1.457004000
H       -3.372227000      6.256256000     -0.950416000
C        3.734531000      0.646742000     -4.038372000
H        4.219730000      1.049015000     -4.931666000
B       -0.413841000     -2.998675000     -0.379772000
C        3.190531000     -1.498465000      3.408512000
C       -3.987859000      0.645381000     -3.165755000
H        2.805200000     -1.496133000      4.431603000
H       -3.721240000      1.024795000     -4.158352000
C        4.537152000     -1.764580000      3.166599000
C       -5.349432000      0.461096000     -2.830772000
H        5.214445000     -1.971592000      3.999637000
H       -6.141022000      0.686723000     -3.548791000
C       -2.225524000     -0.823071000      4.198578000
C       -3.666013000      0.971608000      3.497186000
C        3.701870000      4.110159000      0.052502000
C       -1.407412000      5.914186000     -0.105954000
H       -1.776356000     -1.428233000      4.991670000
C       -3.097129000      0.213672000      4.520891000
H       -4.356624000      1.784930000      3.737647000
H        4.299344000      4.763520000     -0.588948000
H       -1.248036000      6.966714000      0.142036000
H       -3.335902000      0.429992000      5.565896000


92
2 (in toluene, Charge 0, Multiplicity 1)
Cu       0.000029000      0.720880000      0.000000000
P       -1.691890000     -0.744275000      0.253627000
P        1.691791000     -0.744552000     -0.253654000
N        0.000311000      2.672285000     -0.000043000
N       -1.254895000     -2.382648000      0.376128000
N        1.254452000     -2.382988000     -0.376181000
N       -0.000480000     -4.475914000     -0.000010000
C       -3.098010000     -0.780746000     -0.916906000
C        3.097911000     -0.781399000      0.916910000
C       -2.414860000     -0.325109000      1.875520000
C        2.414860000     -0.325451000     -1.875595000
C       -2.091783000     -1.043398000      3.031101000
C        2.091621000     -1.043779000     -3.031025000
H       -1.480490000     -1.945433000      2.955351000
H        1.480100000     -1.945645000     -2.955375000
C       -3.170381000      0.849404000      2.001454000
C        3.170610000      0.848820000     -2.001306000
H       -3.403361000      1.449608000      1.117597000
H        3.403693000      1.448808000     -1.117696000
C       -4.449330000     -0.792659000     -0.558939000
C        4.449066000     -0.793544000      0.558918000
H       -4.739207000     -0.768907000      0.493526000
H        4.738993000     -0.769749000     -0.493599000
C       -1.119473000      3.367243000     -0.431290000
C        1.120076000      3.367006000      0.431398000
C       -1.033697000     -5.308468000      0.590780000
C        1.032676000     -5.308569000     -0.590795000
H       -1.583043000     -5.843822000     -0.209045000
H        1.582003000     -5.844141000      0.208878000
H       -0.552342000     -6.084838000      1.214050000
H        0.551296000     -6.084996000     -1.214162000
C       -2.000266000     -4.495225000      1.416641000
C        1.999401000     -4.495485000     -1.416614000
H       -2.888081000     -5.100809000      1.660410000
H        2.887034000     -5.101279000     -1.660582000
H       -1.534113000     -4.186516000      2.367586000
H        1.533503000     -4.186769000     -2.367623000
C       -2.408591000     -3.272315000      0.626649000
C        2.407887000     -3.272766000     -0.626674000
H       -3.178807000     -2.715592000      1.176393000
H        3.178290000     -2.716189000     -1.176267000
H       -2.861223000     -3.584115000     -0.331780000
H        2.860720000     -3.584622000      0.331753000
C       -1.948697000      2.818225000     -1.431826000
C        1.949369000      2.817909000      1.431846000
H       -1.639221000      1.882145000     -1.903607000
H        1.639716000      1.881753000      1.903724000
C       -2.535162000     -0.615425000      4.281656000
H       -2.275194000     -1.190746000      5.174728000
C       -3.615633000      1.273821000      3.249227000
H       -4.203566000      2.191963000      3.327645000
C       -1.541550000      4.592988000      0.132574000
C        1.542430000      4.592821000     -0.132549000
H       -0.942635000      5.049573000      0.923516000
H        0.943580000      5.049543000     -0.923460000
C       -2.762890000     -0.809022000     -2.277128000
C        2.762569000     -0.809645000      2.277274000
H       -1.710317000     -0.784711000     -2.576129000
H        1.710079000     -0.785026000      2.576260000
C       -5.441353000     -0.831669000     -1.537380000
C        5.441152000     -0.832674000      1.537448000
H       -6.493690000     -0.835686000     -1.240633000
H        6.493437000     -0.836856000      1.240730000
C       -3.127651000      3.438300000     -1.832836000
C        3.128371000      3.437743000      1.832821000
H       -3.738094000      2.969531000     -2.611198000
H        3.738616000      2.968932000      2.611193000
C       -3.526020000      4.647307000     -1.263581000
C        3.526821000      4.646689000      1.263488000
H       -4.448716000      5.140071000     -1.581664000
H        4.449696000      5.139274000      1.581647000
C       -3.302325000      0.540813000      4.393719000
H       -3.649233000      0.878169000      5.374255000
B       -0.000341000     -3.042671000     -0.000058000
C       -3.751230000     -0.859593000     -3.255575000
C        3.751118000     -0.860346000      3.255658000
H       -3.470813000     -0.881188000     -4.312078000
H        3.470750000     -0.881819000      4.312122000
C       -5.095625000     -0.867227000     -2.886269000
C        5.095423000     -0.868098000      2.886131000
H       -5.875283000     -0.896438000     -3.652276000
H        5.875179000     -0.897603000      3.652369000
C        2.535144000     -0.615839000     -4.281609000
C        3.615808000      1.273282000     -3.249291000
C       -2.715365000      5.214413000     -0.278678000
C        2.716313000      5.213987000      0.278619000
H        2.275088000     -1.191139000     -5.174558000
C        3.302546000      0.540194000     -4.393716000
H        4.204016000      2.191327000     -3.327675000
H       -3.009011000      6.158576000      0.191501000
H        3.010125000      6.158022000     -0.191620000
H        3.649475000      0.877366000     -5.374278000

92
2 (in toluene, Charge 0, Multiplicity 3)
Cu       0.611495000     -0.336049000      0.074632000
P       -0.081706000      1.810659000     -0.119096000
P       -1.392952000     -1.372260000      0.271250000
N        2.408106000     -0.956641000      0.007756000
N       -1.741476000      2.066841000     -0.064965000
N       -2.721714000     -0.346507000     -0.231996000
N       -4.159709000      1.658721000     -0.366343000
C        0.516284000      2.710981000     -1.591494000
C       -1.654227000     -2.182029000      1.779133000
C        0.595589000      2.701550000      1.318183000
C       -1.450081000     -2.621345000     -1.072484000
C       -0.150550000      2.774220000      2.500721000
C       -1.716694000     -2.247846000     -2.397087000
H       -1.176245000      2.397728000      2.518030000
H       -2.022745000     -1.221170000     -2.614159000
C        1.919571000      3.160313000      1.325050000
C       -1.061215000     -3.943346000     -0.820881000
H        2.531376000      3.087903000      0.422688000
H       -0.837667000     -4.247476000      0.203879000
C        0.821631000      4.077447000     -1.622904000
C       -2.668581000     -3.194697000      2.013100000
H        0.741976000      4.679981000     -0.715621000
H       -3.250642000     -3.583439000      1.173818000
C        2.929940000     -1.251361000     -1.263173000
C        3.225175000     -1.047310000      1.123411000
C       -4.519208000      3.035546000     -0.088223000
C       -5.326323000      0.908580000     -0.797227000
H       -4.786851000      3.554250000     -1.031141000
H       -6.050256000      0.837587000      0.038831000
H       -5.426946000      3.048963000      0.543898000
H       -5.834472000      1.469020000     -1.605031000
C       -3.394917000      3.774051000      0.596905000
C       -4.956070000     -0.478617000     -1.266625000
H       -3.601196000      4.856635000      0.600104000
H       -5.864010000     -1.097652000     -1.353542000
H       -3.296741000      3.446921000      1.645725000
H       -4.479930000     -0.440889000     -2.261171000
C       -2.105506000      3.496880000     -0.142652000
C       -3.994183000     -1.091205000     -0.271276000
H       -1.296786000      4.097885000      0.294609000
H       -3.791104000     -2.132955000     -0.552085000
H       -2.206707000      3.807651000     -1.198351000
H       -4.456990000     -1.115734000      0.731966000
C        2.153896000     -1.990968000     -2.169126000
C        2.862982000     -0.336743000      2.285878000
H        1.194288000     -2.395495000     -1.839181000
H        1.973620000      0.297651000      2.255391000
C        0.405954000      3.315818000      3.657396000
H       -0.190996000      3.366525000      4.571840000
C        2.473120000      3.704507000      2.480907000
H        3.505860000      4.062843000      2.468866000
C        4.172832000     -0.750993000     -1.688944000
C        4.371558000     -1.868201000      1.177134000
H        4.774756000     -0.150326000     -1.004110000
H        4.654347000     -2.463317000      0.307963000
C        0.638900000      1.967680000     -2.772356000
C       -0.936098000     -1.735642000      2.951550000
H        0.413794000      0.897383000     -2.767282000
H       -0.167925000     -0.962925000      2.836427000
C        1.237486000      4.682712000     -2.805839000
C       -2.893874000     -3.701351000      3.276611000
H        1.474324000      5.750078000     -2.813896000
H       -3.660589000     -4.474477000      3.404275000
C        2.614679000     -2.233909000     -3.459359000
C        3.621654000     -0.423080000      3.443284000
H        2.001123000     -2.825265000     -4.143973000
H        3.320756000      0.145576000      4.326922000
C        3.847788000     -1.733937000     -3.874400000
C        4.758247000     -1.232931000      3.480604000
H        4.206511000     -1.922700000     -4.889616000
H        5.352728000     -1.307705000      4.394722000
C        1.717365000      3.786421000      3.649474000
H        2.153615000      4.212754000      4.556800000
B       -2.847513000      1.094555000     -0.215428000
C        1.048747000      2.572990000     -3.957738000
C       -1.179136000     -2.256214000      4.198093000
H        1.141435000      1.975516000     -4.868293000
H       -0.592944000     -1.894009000      5.049831000
C        1.350172000      3.932551000     -3.975420000
C       -2.168907000     -3.256176000      4.400304000
H        1.678444000      4.409935000     -4.902756000
H       -2.364939000     -3.662317000      5.395452000
C       -1.603925000     -3.167445000     -3.438200000
C       -0.954641000     -4.866017000     -1.859533000
C        4.620294000     -0.988428000     -2.983342000
C        5.120300000     -1.956641000      2.343837000
H       -1.817939000     -2.854884000     -4.464474000
C       -1.223502000     -4.482021000     -3.172928000
H       -0.657675000     -5.895276000     -1.639277000
H        5.583587000     -0.580554000     -3.302081000
H        5.996296000     -2.610671000      2.368784000
H       -1.138067000     -5.206579000     -3.987629000


92
2 (in dcm, Charge 0,Multiplicity 1)
Cu      -0.720022000     -0.024161000      0.005284000
P        0.695985000      1.680693000     -0.419852000
P        0.800168000     -1.637831000      0.416968000
N       -2.698005000     -0.084404000      0.007151000
N        2.340355000      1.273906000     -0.523258000
N        2.416100000     -1.129774000      0.516459000
N        4.470314000      0.138120000     -0.002537000
C        0.697294000      3.233344000      0.547907000
C        0.894469000     -3.187029000     -0.551820000
C        0.220040000      2.162436000     -2.115887000
C        0.361201000     -2.147923000      2.114626000
C        0.920966000      1.692967000     -3.232030000
C        1.034939000     -1.632866000      3.227405000
H        1.843981000      1.125277000     -3.094433000
H        1.920365000     -1.008985000      3.085270000
C       -0.978712000      2.861318000     -2.319057000
C       -0.790595000     -2.920397000      2.323333000
H       -1.561806000      3.208877000     -1.461810000
H       -1.353908000     -3.305541000      1.468985000
C        0.699125000      4.522072000      0.003844000
C        0.973537000     -4.473910000     -0.009096000
H        0.685856000      4.661521000     -1.079157000
H        0.968450000     -4.615190000      1.073704000
C       -3.392003000      0.761691000      0.847688000
C       -3.338739000     -0.967432000     -0.837875000
C        5.270328000      1.113386000     -0.724374000
C        5.329682000     -0.784308000      0.720609000
H        5.778386000      1.786020000     -0.005548000
H        5.881121000     -1.422691000      0.002516000
H        6.067516000      0.580745000     -1.274946000
H        6.090132000     -0.201989000      1.272904000
C        4.426583000      1.926406000     -1.675480000
C        4.537875000     -1.649917000      1.670000000
H        5.003640000      2.789212000     -2.045003000
H        5.167942000     -2.474628000      2.039934000
H        4.129986000      1.320229000     -2.548312000
H        4.202116000     -1.064407000      2.542770000
C        3.193230000      2.406727000     -0.944765000
C        3.338225000     -2.206850000      0.937720000
H        2.610661000      3.071123000     -1.596622000
H        2.798303000     -2.906785000      1.589189000
H        3.494443000      3.001971000     -0.064207000
H        3.676808000     -2.781589000      0.057124000
C       -2.772965000      1.207385000      2.038977000
C       -2.691475000     -1.372655000     -2.028610000
H       -1.783932000      0.806427000      2.284058000
H       -1.727129000     -0.913447000     -2.269767000
C        0.450070000      1.937342000     -4.522179000
H        1.012579000      1.565454000     -5.383102000
C       -1.446161000      3.108871000     -3.606504000
H       -2.380829000      3.658766000     -3.745951000
C       -4.673718000      1.294209000      0.569402000
C       -4.587718000     -1.574927000     -0.564741000
H       -5.186669000      1.006822000     -0.350582000
H       -5.119110000     -1.320476000      0.354509000
C        0.717927000      3.091368000      1.941950000
C        0.907233000     -3.042746000     -1.945753000
H        0.706267000      2.090654000      2.384895000
H        0.835999000     -2.044147000     -2.387891000
C        0.718797000      5.641751000      0.834067000
C        1.060730000     -5.589550000     -0.840415000
H        0.716134000      6.642441000      0.393163000
H        1.118115000     -6.589005000     -0.400431000
C       -3.384146000      2.122353000      2.888608000
C       -3.245452000     -2.319632000     -2.882377000
H       -2.862214000      2.438645000      3.797420000
H       -2.703394000     -2.602268000     -3.790504000
C       -4.651794000      2.629762000      2.598738000
C       -4.481744000     -2.901614000     -2.597242000
H       -5.136617000      3.345128000      3.268385000
H       -4.921850000     -3.642469000     -3.270052000
C       -0.731407000      2.649544000     -4.713432000
H       -1.101262000      2.840854000     -5.724473000
B        3.039703000      0.092916000     -0.003220000
C        0.750136000      4.208351000      2.772919000
C        1.006790000     -4.154935000     -2.777794000
H        0.767922000      4.078612000      3.858399000
H        1.017458000     -4.023193000     -3.863125000
C        0.746518000      5.487991000      2.218966000
C        1.079776000     -5.433063000     -2.225138000
H        0.761977000      6.367510000      2.868595000
H        1.148309000     -6.309414000     -2.875607000
C        0.584415000     -1.903220000      4.519651000
C       -1.237446000     -3.193677000      3.612891000
C       -5.282793000      2.203827000      1.428422000
C       -5.139945000     -2.516518000     -1.427772000
H        1.125217000     -1.494699000      5.377869000
C       -0.549479000     -2.687632000      4.716421000
H       -2.135340000     -3.800779000      3.756612000
H       -6.271133000      2.597208000      1.168634000
H       -6.104178000     -2.968004000     -1.171914000
H       -0.903372000     -2.899357000      5.729108000

92
2 (in dcm, Charge 0, Multiplicity 3)
Cu       0.633274000     -0.296696000      0.095376000
P       -0.180315000      1.811163000     -0.090544000
P       -1.320939000     -1.437843000      0.229647000
N        2.460063000     -0.831484000      0.019995000
N       -1.852653000      1.973805000     -0.073482000
N       -2.697923000     -0.492411000     -0.246404000
N       -4.241341000      1.431548000     -0.387364000
C        0.393493000      2.722539000     -1.563511000
C       -1.551912000     -2.280694000      1.731459000
C        0.424663000      2.745077000      1.349723000
C       -1.275264000     -2.677515000     -1.119396000
C       -0.358765000      2.832711000      2.506645000
C       -1.603255000     -2.325387000     -2.435794000
H       -1.378639000      2.440604000      2.503283000
H       -2.007769000     -1.331524000     -2.643357000
C        1.737598000      3.234103000      1.382377000
C       -0.756802000     -3.957136000     -0.882850000
H        2.376818000      3.154646000      0.499714000
H       -0.484473000     -4.245980000      0.134560000
C        0.657556000      4.097400000     -1.597636000
C       -2.473338000     -3.387824000      1.936580000
H        0.555665000      4.700675000     -0.693171000
H       -2.986162000     -3.829967000      1.078429000
C        3.024603000     -1.053460000     -1.243456000
C        3.250355000     -0.928198000      1.160799000
C       -4.677752000      2.791044000     -0.121660000
C       -5.364956000      0.617340000     -0.820491000
H       -4.970103000      3.282996000     -1.070681000
H       -6.084763000      0.507037000      0.014350000
H       -5.586509000      2.757653000      0.507550000
H       -5.900598000      1.149482000     -1.628854000
C       -3.598710000      3.598004000      0.558508000
C       -4.918491000     -0.746768000     -1.290086000
H       -3.864282000      4.667282000      0.545329000
H       -5.790792000     -1.414613000     -1.378139000
H       -3.486355000      3.290267000      1.611796000
H       -4.442273000     -0.682328000     -2.283257000
C       -2.293251000      3.383203000     -0.172867000
C       -3.928310000     -1.307372000     -0.292526000
H       -1.520146000      4.033900000      0.256865000
H       -3.667143000     -2.336244000     -0.572679000
H       -2.407725000      3.670522000     -1.233556000
H       -4.394837000     -1.357015000      0.708235000
C        2.258870000     -1.699831000     -2.228785000
C        2.861951000     -0.218645000      2.314075000
H        1.271645000     -2.084053000     -1.961108000
H        1.979354000      0.424296000      2.256829000
C        0.152050000      3.415198000      3.665211000
H       -0.473599000      3.478723000      4.559581000
C        2.245439000      3.819227000      2.539579000
H        3.269805000      4.201153000      2.547673000
C        4.299853000     -0.572624000     -1.593915000
C        4.384844000     -1.760693000      1.244498000
H        4.899671000     -0.040365000     -0.853188000
H        4.689075000     -2.353539000      0.380586000
C        0.539202000      1.978011000     -2.741541000
C       -0.921979000     -1.763258000      2.928045000
H        0.344233000      0.901736000     -2.732021000
H       -0.230019000     -0.918502000      2.834944000
C        1.057747000      4.710532000     -2.782629000
C       -2.693392000     -3.911850000      3.192909000
H        1.262638000      5.784476000     -2.793956000
H       -3.386069000     -4.755647000      3.297169000
C        2.756071000     -1.871817000     -3.516620000
C        3.585820000     -0.318077000      3.494557000
H        2.146703000     -2.389234000     -4.262631000
H        3.266359000      0.251664000      4.371337000
C        4.021976000     -1.393305000     -3.854073000
C        4.712542000     -1.139746000      3.562582000
H        4.411119000     -1.525830000     -4.867003000
H        5.280621000     -1.222929000      4.492740000
C        1.453687000      3.913078000      3.683874000
H        1.853733000      4.371589000      4.592267000
B       -2.901584000      0.945741000     -0.230412000
C        0.933213000      2.591307000     -3.928586000
C       -1.159153000     -2.300732000      4.169372000
H        1.044310000      1.994474000     -4.837656000
H       -0.643712000     -1.878620000      5.039504000
C        1.195009000      3.959807000     -3.949763000
C       -2.055870000     -3.394355000      4.344225000
H        1.510643000      4.443712000     -4.878168000
H       -2.247080000     -3.815875000      5.334145000
C       -1.425220000     -3.226827000     -3.483973000
C       -0.581621000     -4.861659000     -1.928790000
C        4.786013000     -0.739823000     -2.886016000
C        5.099378000     -1.862245000      2.432977000
H       -1.689567000     -2.932446000     -4.503740000
C       -0.914094000     -4.499999000     -3.233843000
H       -0.180946000     -5.857845000     -1.720971000
H        5.774314000     -0.347470000     -3.141855000
H        5.968608000     -2.524405000      2.478873000
H       -0.775784000     -5.209434000     -4.054513000

