33
[Ru(C5H5){=C=C(H)Ph}(PH3)(PF3)]+
Ru       1.141331000     -0.421387000      0.092930000
H        1.418134000     -3.377326000      0.510493000
C        1.564567000     -2.618159000     -0.244439000
C        2.782987000     -1.910010000     -0.502024000
H       -0.412708000     -2.532314000     -1.278411000
H        3.704892000     -2.024866000      0.052983000
C        2.576312000     -1.034234000     -1.583051000
H        3.306741000     -0.366623000     -2.017487000
C        1.213602000     -1.184025000     -2.006142000
H        0.744862000     -0.663872000     -2.830657000
C        0.610236000     -2.189121000     -1.201233000
P        0.945501000      1.733931000     -0.349305000
P        2.234448000      0.040349000      2.138062000
H        2.521472000     -1.078550000      2.936799000
H        1.582659000      0.885713000      3.049433000
H        3.496676000      0.651357000      2.046625000
F        1.390637000      2.205766000     -1.781829000
F       -0.463403000      2.428246000     -0.309348000
F        1.728465000      2.813384000      0.492510000
C       -0.539642000     -0.418918000      0.918670000
C       -1.751527000     -0.496216000      1.397250000
H       -1.809380000     -0.719290000      2.466445000
C       -3.006405000     -0.325381000      0.657967000
C       -5.425674000     -0.018892000     -0.698308000
C       -4.216817000     -0.373321000      1.350521000
C       -3.021977000     -0.122306000     -0.725935000
C       -4.223186000      0.029704000     -1.395496000
C       -5.418062000     -0.220002000      0.674631000
H       -4.210908000     -0.531566000      2.425344000
H       -2.085004000     -0.082774000     -1.276979000
H       -4.223882000      0.185567000     -2.469624000
H       -6.352856000     -0.259069000      1.224815000
H       -6.366259000      0.099191000     -1.226537000
39
[Ru(C5H5){C(NH2NH2)=C(H)Ph}(PH3)(PF3)]+
Ru       1.421074000     -0.341257000      0.142440000
H        3.263070000     -2.277724000      1.484228000
C        3.041516000     -1.877426000      0.503158000
C        3.640792000     -0.727741000     -0.077572000
H        1.538077000     -3.331260000     -0.265942000
H        4.406249000     -0.109856000      0.368535000
C        3.064394000     -0.559814000     -1.366732000
H        3.313856000      0.220879000     -2.073072000
C        2.123937000     -1.605602000     -1.585386000
H        1.596124000     -1.796738000     -2.510673000
C        2.107701000     -2.424131000     -0.415412000
P        1.094612000      1.782544000     -0.222245000
P        1.116613000     -0.195658000      2.455919000
H        0.389948000     -1.234818000      3.071359000
H        0.462592000      0.912590000      3.029001000
H        2.282646000     -0.212252000      3.246799000
F        2.298585000      2.651188000     -0.772108000
F        0.022160000      2.265102000     -1.293142000
F        0.628238000      2.785581000      0.917928000
C       -0.682825000     -0.519357000      0.055045000
C       -1.685016000      0.083361000      0.710980000
H       -1.423224000      0.818644000      1.471781000
C       -3.134305000     -0.050357000      0.448992000
C       -5.868835000     -0.230213000     -0.098787000
C       -3.814871000     -1.259170000      0.616018000
C       -3.848664000      1.071078000      0.018685000
C       -5.204023000      0.981061000     -0.253582000
C       -5.173439000     -1.347929000      0.337098000
H       -3.281743000     -2.127708000      0.997731000
H       -3.325779000      2.016475000     -0.105429000
H       -5.745959000      1.858921000     -0.590737000
H       -5.689358000     -2.293024000      0.473351000
H       -6.930348000     -0.299333000     -0.313057000
N       -1.174251000     -1.387235000     -1.079729000
H       -2.163006000     -1.647002000     -0.946743000
H       -0.652736000     -2.265551000     -1.111907000
N       -1.082366000     -0.781003000     -2.384199000
H       -0.147245000     -0.368945000     -2.416459000
H       -1.731516000      0.006992000     -2.362884000
39
[Ru(C5H5){C(NHNH3)=C(H)Ph}(PH3)(PF3)]+
Ru       1.191388000     -0.518108000      0.037821000
H        0.348030000     -3.351422000      0.234343000
C        1.052248000     -2.719751000     -0.290283000
C        2.396964000     -2.421617000      0.123023000
H       -0.079247000     -2.125252000     -2.117089000
H        2.877024000     -2.777737000      1.024184000
C        2.978744000     -1.592284000     -0.854239000
H        3.980728000     -1.186192000     -0.832558000
C        2.009042000     -1.374202000     -1.890237000
H        2.174904000     -0.825825000     -2.807752000
C        0.839186000     -2.095750000     -1.545776000
P        2.066009000      1.468760000      0.186543000
P        0.716846000     -0.491217000      2.319421000
H        0.141980000     -1.674831000      2.827855000
H       -0.200595000      0.456024000      2.814614000
H        1.764690000     -0.327013000      3.248488000
F        1.733061000      2.661403000     -0.838559000
F        1.924124000      2.360651000      1.497090000
F        3.642149000      1.604770000      0.041776000
C       -0.826364000      0.100130000     -0.138349000
N       -1.105709000      1.339809000     -0.798027000
H       -2.101814000      1.536372000     -0.911833000
C       -1.871961000     -0.573090000      0.378656000
H       -1.662866000     -1.415194000      1.038225000
C       -3.305880000     -0.263610000      0.206653000
C       -6.042295000      0.288769000     -0.064676000
C       -3.887417000     -0.112212000     -1.056492000
C       -4.131555000     -0.155065000      1.329522000
C       -5.483792000      0.119343000      1.196211000
C       -5.240226000      0.168261000     -1.190944000
H       -3.280052000     -0.258803000     -1.947634000
H       -3.696159000     -0.283831000      2.317665000
H       -6.106495000      0.202678000      2.081668000
H       -5.672010000      0.277085000     -2.181099000
H       -7.101115000      0.503265000     -0.168706000
N       -0.498572000      1.412266000     -2.089858000
H       -0.406916000      2.386492000     -2.391569000
H       -0.979313000      0.868945000     -2.820065000
H        0.451128000      1.009357000     -1.968311000
38
[Ru(C5H5){C(NHNH2)=C(H)Ph}(PH3)(PF3)]
Ru       1.257494000      0.308773000      0.009377000
H        0.552516000      3.181324000      0.147712000
C        1.265922000      2.473374000      0.547213000
C        2.553139000      2.160305000     -0.008463000
H        0.267060000      1.749836000      2.408484000
H        2.969642000      2.579688000     -0.914563000
C        3.177555000      1.218074000      0.831398000
H        4.156995000      0.782945000      0.688533000
C        2.287341000      0.939370000      1.921044000
H        2.494213000      0.274583000      2.749394000
C        1.128831000      1.736463000      1.754247000
P        1.906196000     -1.744569000     -0.211121000
P        0.758006000      0.422529000     -2.252962000
H        0.240182000      1.653021000     -2.712265000
H       -0.191971000     -0.451158000     -2.819920000
H        1.810031000      0.266381000     -3.182284000
F        2.963079000     -2.309204000      0.842414000
F        0.961099000     -3.037550000     -0.196010000
F        2.710022000     -2.204276000     -1.515438000
C       -0.791530000     -0.170882000      0.301508000
C       -1.756848000      0.559497000     -0.338644000
H       -1.418993000      1.390725000     -0.954603000
C       -3.211043000      0.466684000     -0.253317000
C       -6.043498000      0.436386000     -0.186102000
C       -3.974381000      1.604231000     -0.578149000
C       -3.928083000     -0.697513000      0.077811000
C       -5.316394000     -0.706011000      0.113758000
C       -5.356463000      1.593495000     -0.542510000
H       -3.450968000      2.515501000     -0.860989000
H       -3.398397000     -1.626715000      0.263090000
H       -5.834255000     -1.626769000      0.368789000
H       -5.906953000      2.495726000     -0.795059000
H       -7.128480000      0.425961000     -0.154115000
N       -1.172814000     -1.139819000      1.217518000
H       -2.105669000     -1.003939000      1.595186000
N       -0.331417000     -1.644534000      2.225718000
H        0.397323000     -0.967806000      2.441188000
H        0.121511000     -2.489129000      1.889132000
39
[Ru(C5H5){C(NH---NH3)=C(H)Ph}(PH3)(PF3)]+ transition state
Ru       1.134984000     -0.576014000     -0.083995000
H       -0.182706000     -3.168490000     -0.748871000
C        0.554773000     -2.472874000     -1.126429000
C        1.971394000     -2.528628000     -0.889454000
H       -0.656594000     -1.097192000     -2.400908000
H        2.478838000     -3.252263000     -0.265936000
C        2.578781000     -1.480967000     -1.603017000
H        3.634685000     -1.249118000     -1.624737000
C        1.545860000     -0.759688000     -2.294860000
H        1.693469000      0.089964000     -2.948074000
C        0.313011000     -1.400403000     -2.025858000
P        2.193864000      1.244777000      0.431799000
P        1.112883000     -1.261816000      2.136501000
H        0.770592000     -2.614435000      2.349073000
H        0.214372000     -0.653798000      3.041166000
H        2.285977000     -1.207339000      2.917209000
F        2.074134000      2.570799000     -0.464037000
F        1.993877000      1.972842000      1.831544000
F        3.783924000      1.249293000      0.451637000
C       -0.696605000      0.332205000      0.266743000
N       -0.853844000      1.673713000      0.275906000
H       -1.838347000      1.951999000      0.377646000
C       -1.831574000     -0.416050000      0.575128000
H       -1.653742000     -1.340632000      1.128804000
C       -3.227789000     -0.152297000      0.327016000
C       -5.964433000      0.216653000     -0.103100000
C       -3.685818000      0.655644000     -0.728917000
C       -4.178113000     -0.796400000      1.137346000
C       -5.531199000     -0.601756000      0.933210000
C       -5.038828000      0.833513000     -0.940100000
H       -2.976626000      1.111041000     -1.411380000
H       -3.834082000     -1.443741000      1.939013000
H       -6.252653000     -1.094495000      1.576053000
H       -5.379497000      1.447893000     -1.766581000
H       -7.026465000      0.363452000     -0.270094000
N       -0.657735000      2.487163000     -1.537770000
H       -1.182971000      3.356877000     -1.560497000
H       -0.918835000      1.887603000     -2.316914000
H        0.340958000      2.676615000     -1.549218000
35
[Ru(C5H5){(C,C)-NH=C=C(H)Ph}(PH3)(PF3)]+
Ru       0.549043000      0.389342000     -0.179006000
H       -1.840493000      2.100827000     -0.703145000
C       -0.803500000      2.176618000     -0.403325000
C        0.312315000      2.363218000     -1.271210000
H       -0.896649000      2.032366000      1.827865000
H        0.268776000      2.435478000     -2.350105000
C        1.490012000      2.412530000     -0.488317000
H        2.495977000      2.550356000     -0.859299000
C        1.105394000      2.270921000      0.884225000
H        1.769292000      2.284379000      1.737925000
C       -0.306792000      2.148107000      0.929286000
P        2.388600000     -0.762968000      0.199731000
P        0.263534000     -0.697625000     -2.253746000
H       -0.981969000     -0.459708000     -2.865693000
H        0.325485000     -2.103399000     -2.303048000
H        1.146476000     -0.351873000     -3.292972000
F        3.250786000     -0.383073000      1.456487000
F        2.313629000     -2.319002000      0.445611000
F        3.549138000     -0.767239000     -0.863724000
C       -0.134709000     -0.787264000      1.525433000
N        0.269314000     -0.699897000      2.686914000
H       -0.230806000     -1.320037000      3.333360000
C       -0.917629000     -1.214254000      0.462920000
H       -0.623782000     -2.173600000      0.035084000
C       -2.339632000     -0.844192000      0.320265000
C       -5.027822000     -0.157563000     -0.018688000
C       -2.998031000     -0.059746000      1.270204000
C       -3.059110000     -1.308007000     -0.782782000
C       -4.391472000     -0.964601000     -0.952237000
C       -4.328973000      0.283902000      1.097894000
H       -2.469385000      0.275848000      2.158464000
H       -2.577731000     -1.961980000     -1.505689000
H       -4.936362000     -1.333867000     -1.815007000
H       -4.826481000      0.893746000      1.845097000
H       -6.069704000      0.114395000     -0.152104000
35
[Ru(C5H5){(N)-NH=C=C(H)Ph}(PH3)(PF3)]+
Ru       1.427017000     -0.468248000     -0.063724000
H        1.629745000     -3.437650000     -0.029559000
C        2.223497000     -2.543454000     -0.154630000
C        2.886379000     -1.810518000      0.884093000
H        2.160069000     -2.201549000     -2.357572000
H        2.875967000     -2.047393000      1.939146000
C        3.582482000     -0.730466000      0.285021000
H        4.191022000     -0.003378000      0.804823000
C        3.364116000     -0.787274000     -1.131286000
H        3.776809000     -0.113626000     -1.868662000
C        2.534943000     -1.906144000     -1.385744000
P        1.503052000      1.720360000      0.196764000
P       -0.107249000     -0.771639000      1.696281000
H       -0.024809000     -2.010359000      2.360913000
H       -1.488662000     -0.739952000      1.402138000
H       -0.078959000      0.099306000      2.801717000
F        2.893842000      2.419856000     -0.074946000
F        0.604625000      2.696687000     -0.669698000
F        1.215687000      2.403364000      1.596448000
C       -1.316001000      0.279835000     -1.336422000
N       -0.230169000     -0.293654000     -1.456498000
C       -2.432840000      0.909188000     -1.108957000
H       -2.440447000      1.970063000     -1.357188000
C       -3.654498000      0.307731000     -0.569271000
C       -5.999317000     -0.767441000      0.492481000
C       -3.756266000     -1.065250000     -0.324301000
C       -4.743810000      1.130892000     -0.284588000
C       -5.908751000      0.594511000      0.243841000
C       -4.919468000     -1.595671000      0.204998000
H       -2.922967000     -1.722580000     -0.562713000
H       -4.672476000      2.197458000     -0.478278000
H       -6.749371000      1.245241000      0.461665000
H       -4.988627000     -2.662839000      0.389618000
H       -6.911163000     -1.186591000      0.905219000
H       -0.060906000     -0.733255000     -2.365277000
35
[Ru(C5H5){NCCH2Ph)(PH3)(PF3)]+
Ru       1.487322000     -0.415346000      0.090041000
H        2.230384000     -3.214031000      0.758639000
C        2.625319000     -2.307306000      0.323106000
C        3.296843000     -1.251479000      1.021293000
H        2.156584000     -2.543876000     -1.845538000
H        3.487778000     -1.210306000      2.084997000
C        3.682687000     -0.271514000      0.073015000
H        4.222524000      0.640362000      0.287899000
C        3.265315000     -0.717999000     -1.225386000
H        3.429950000     -0.202668000     -2.161034000
C        2.624975000     -1.968580000     -1.058083000
P        1.154979000      1.746235000     -0.233423000
P        0.308149000     -0.419898000      2.131980000
H        0.706072000     -1.398684000      3.062398000
H       -1.081239000     -0.659478000      2.082796000
H        0.334763000      0.725534000      2.949085000
F       -0.005427000      2.262452000     -1.176444000
F        0.875048000      2.740031000      0.966510000
F        2.339168000      2.561574000     -0.886415000
N       -0.337285000     -0.833289000     -0.821599000
C       -1.375538000     -1.017041000     -1.276810000
C       -2.720418000     -1.186086000     -1.784844000
H       -2.901864000     -2.253711000     -1.944291000
H       -2.775627000     -0.701917000     -2.767757000
C       -3.724210000     -0.593852000     -0.819031000
C       -5.568047000      0.508579000      0.946674000
C       -4.726254000     -1.385913000     -0.274002000
C       -3.644121000      0.753127000     -0.474224000
C       -4.563327000      1.302268000      0.405972000
C       -5.648634000     -0.833587000      0.605620000
H       -4.787747000     -2.437668000     -0.539737000
H       -2.858824000      1.374630000     -0.899816000
H       -4.497849000      2.352978000      0.669404000
H       -6.431365000     -1.456733000      1.026036000
H       -6.288271000      0.938537000      1.635282000
