52
1a E(RPBE1PBE) =  -1421.98280721
Rh      -0.031418000      0.011761000     -0.030463000
C       -1.948814000     -0.835749000      0.905760000
C       -1.991143000     -1.041205000     -0.534332000
C       -2.036633000      0.227124000     -1.173996000
C       -1.936541000      1.218080000     -0.141676000
C       -1.943406000      0.559345000      1.147575000
C       -2.060118000     -1.915477000      1.934902000
H       -3.109952000     -2.178944000      2.126221000
H       -1.621336000     -1.606513000      2.888201000
H       -1.552767000     -2.832628000      1.620166000
C       -2.263070000     -2.345966000     -1.213282000
H       -1.963462000     -3.198630000     -0.601014000
H       -1.748513000     -2.423597000     -2.175562000
H       -3.339079000     -2.452341000     -1.409189000
C       -2.305490000      0.484934000     -2.621371000
H       -3.383329000      0.588196000     -2.818580000
H       -1.937997000     -0.332167000     -3.249212000
H       -1.825728000      1.406559000     -2.964153000
C       -2.172382000      2.679185000     -0.357529000
H       -1.677854000      3.047202000     -1.261461000
H       -1.829584000      3.280495000      0.487242000
H       -3.247545000      2.871197000     -0.477023000
C       -2.042035000      1.241441000      2.474929000
H       -1.503767000      2.194271000      2.481877000
H       -1.623976000      0.622994000      3.274785000
H       -3.086700000      1.459261000      2.740715000
P        1.540507000      1.596918000     -0.027160000
P        1.472420000     -1.639390000     -0.028879000
C        2.253677000     -2.071018000      1.585171000
H        2.949980000     -2.911917000      1.485828000
H        1.459855000     -2.344250000      2.287726000
H        2.784097000     -1.210358000      1.998687000
C        2.943634000     -1.576446000     -1.135857000
H        3.565185000     -0.701709000     -0.932984000
H        2.599153000     -1.516736000     -2.172710000
H        3.556741000     -2.476516000     -1.013638000
C        0.857513000     -3.306876000     -0.496048000
H        0.460027000     -3.289184000     -1.513825000
H        0.061480000     -3.615072000      0.185436000
H        1.670294000     -4.039486000     -0.442066000
C        1.021539000      3.274438000      0.522570000
H        0.283757000      3.690033000     -0.166255000
H        0.578536000      3.217860000      1.521089000
H        1.887447000      3.944926000      0.555204000
C        3.029336000      1.425221000      1.045514000
H        2.707555000      1.357323000      2.089079000
H        3.597713000      0.525497000      0.803286000
H        3.686294000      2.294504000      0.929954000
C        2.327251000      2.042186000     -1.634446000
H        1.544518000      2.367776000     -2.326677000
H        3.062173000      2.847337000     -1.517539000
H        2.816799000      1.167166000     -2.069505000
110
2Tripp E(RPBE1PBE) =  -3782.55960238
Au      -1.087043000     -0.427417000     -0.089478000
P        1.180881000     -0.310413000     -0.130988000
C        4.377517000      0.348892000      0.210007000
C        4.958875000      0.122263000     -1.057315000
C        3.376636000      1.450957000      0.375333000
C        4.828125000     -0.368915000      1.336158000
C        1.970482000      1.313605000      0.242482000
C       -0.878018000      2.594281000     -1.100750000
C        4.598657000      0.979327000     -2.260960000
C        1.156790000      2.465330000      0.363463000
C       -0.327077000      2.494557000      0.194733000
C        1.794139000     -1.569500000      1.030423000
C        0.002175000      2.612718000     -2.337201000
C        1.794757000     -0.870528000     -1.749075000
C       -1.160638000      2.540058000      1.328969000
C       -0.587029000      2.439681000      2.732207000
C        4.303291000     -0.065222000      2.729865000
H        3.593297000      1.383087000     -2.092403000
H        2.865614000     -1.733535000      0.914638000
H        1.564463000     -1.274651000      2.056007000
H        1.257917000     -2.495522000      0.802560000
H        0.998625000      2.265286000     -2.043174000
H        2.858130000     -1.106094000     -1.687684000
H        1.619693000     -0.104828000     -2.506962000
H        1.237867000     -1.771602000     -2.021541000
H        3.308832000      0.383105000      2.617257000
C        5.808178000     -1.349098000      1.159418000
H        6.154865000     -1.918612000      2.018074000
C        6.362145000     -1.623310000     -0.088945000
C        5.931766000     -0.870147000     -1.181983000
H        6.372381000     -1.058386000     -2.157270000
C        3.918063000      2.709251000      0.654950000
H        4.995422000      2.795359000      0.756940000
C        3.116146000      3.834114000      0.787944000
H        3.559783000      4.802360000      1.000614000
C        1.746162000      3.707023000      0.632569000
H        1.100090000      4.575587000      0.720278000
C       -2.543411000      2.640861000      1.144118000
H       -3.186455000      2.638652000      2.017725000
C       -3.112314000      2.725551000     -0.125021000
C       -2.259912000      2.713781000     -1.230719000
H       -2.694957000      2.778162000     -2.224591000
N       -3.163474000     -0.913472000     -0.025900000
S       -3.963626000     -0.981621000     -1.460438000
S       -3.820222000     -1.468752000      1.378339000
O       -5.398504000     -0.811030000     -1.321222000
O       -3.210781000     -0.170987000     -2.403356000
O       -5.092625000     -2.141507000      1.179095000
O       -3.678039000     -0.462487000      2.417642000
C       -2.625250000     -2.819537000      1.862697000
C       -3.693497000     -2.718796000     -2.047622000
F       -2.242823000     -3.523721000      0.803536000
F       -3.258175000     -3.616862000      2.711707000
F       -1.553143000     -2.314036000      2.461785000
F       -4.232588000     -3.595088000     -1.213531000
F       -2.387414000     -2.956846000     -2.148213000
F       -4.251869000     -2.845352000     -3.244285000
H        0.478431000      2.684274000      2.669690000
C        0.157627000      4.043316000     -2.858047000
H        0.819925000      4.069068000     -3.730791000
H       -0.812943000      4.455444000     -3.157211000
H        0.580165000      4.700900000     -2.091155000
C       -0.498071000      1.678461000     -3.437686000
H       -1.450261000      2.017767000     -3.857911000
H        0.228004000      1.641559000     -4.257622000
H       -0.649060000      0.662081000     -3.061191000
C        5.562423000      2.165884000     -2.372011000
H        6.589411000      1.811311000     -2.515694000
H        5.297597000      2.794224000     -3.229701000
H        5.544806000      2.791847000     -1.476155000
C        4.583003000      0.215583000     -3.585290000
H        4.158476000      0.849266000     -4.371022000
H        5.594347000     -0.057687000     -3.904717000
H        3.989046000     -0.701597000     -3.533958000
C        5.200975000      0.964610000      3.423857000
H        5.257604000      1.899831000      2.860850000
H        4.817716000      1.194064000      4.424339000
H        6.218949000      0.573550000      3.532493000
C        4.163208000     -1.301396000      3.617941000
H        5.140094000     -1.697428000      3.915228000
H        3.630241000     -1.037067000      4.537355000
H        3.610385000     -2.106759000      3.125591000
C       -1.222498000      3.434329000      3.702527000
H       -1.165833000      4.458853000      3.319839000
H       -2.275807000      3.202487000      3.893163000
H       -0.702761000      3.402949000      4.666186000
C       -0.695365000      1.011161000      3.270215000
H       -0.199341000      0.300520000      2.600237000
H       -0.227178000      0.933608000      4.258486000
H       -1.741490000      0.701775000      3.356118000
C       -4.605160000      2.856611000     -0.353422000
H       -4.842679000      2.224420000     -1.219754000
C       -4.957829000      4.300846000     -0.723177000
H       -4.393581000      4.640005000     -1.597943000
H       -6.025661000      4.394830000     -0.950190000
H       -4.726900000      4.977010000      0.108456000
C       -5.457122000      2.378781000      0.816248000
H       -5.183546000      1.368006000      1.131241000
H       -5.356515000      3.040179000      1.684611000
H       -6.514211000      2.371888000      0.531868000
C        7.407706000     -2.705625000     -0.252490000
H        7.586865000     -3.134092000      0.741958000
C        8.731295000     -2.135816000     -0.765472000
H        9.492351000     -2.921556000     -0.824102000
H        8.615326000     -1.709494000     -1.768267000
H        9.106606000     -1.346291000     -0.106287000
C        6.905124000     -3.825890000     -1.165250000
H        5.971899000     -4.257447000     -0.788466000
H        6.717447000     -3.452393000     -2.178325000
H        7.646832000     -4.628927000     -1.237590000
4
NH3 E(RPBE1PBE) =  -56.4924672914
N        0.000261000     -0.000044000     -0.121069000
H       -0.502332000     -0.786420000      0.282286000
H       -0.431552000      0.827451000      0.282173000
H        0.932055000     -0.040723000      0.283025000
166
1a·[AuNH3]NTf2 E(RPBE1PBE) =  -5261.10065864
Au       0.513106000     -0.093233000     -0.114845000
Rh      -2.951708000     -2.543346000     -1.392040000
P       -4.343893000     -2.584389000      0.360709000
P       -1.494510000     -3.954992000     -0.453749000
P        2.569893000     -0.083840000     -1.081240000
C       -3.784110000     -2.926534000      2.080304000
H       -3.132844000     -2.119448000      2.427109000
H       -3.251770000     -3.876251000      2.160131000
H       -4.658086000     -2.964103000      2.739533000
C       -5.724167000     -3.798569000      0.232687000
H       -6.422725000     -3.701852000      1.071979000
H       -5.318461000     -4.814867000      0.216377000
H       -6.265351000     -3.635411000     -0.704141000
C       -5.286980000     -1.043204000      0.694952000
H       -5.847860000     -1.130686000      1.631224000
H       -5.989074000     -0.845009000     -0.116353000
H       -4.604014000     -0.194220000      0.763008000
C       -4.127350000     -2.535857000     -3.400021000
C       -4.090363000     -1.208097000     -2.822273000
C       -2.735847000     -0.739384000     -2.827340000
C       -1.925512000     -1.817563000     -3.282204000
C       -2.795535000     -2.918272000     -3.669889000
C       -2.375747000     -4.162051000     -4.385907000
H       -2.962349000     -5.030715000     -4.070603000
H       -1.321252000     -4.392622000     -4.216974000
H       -2.509122000     -4.053872000     -5.471156000
C       -0.463486000     -1.706801000     -3.577315000
H       -0.294853000     -1.108831000     -4.483730000
H       -0.005166000     -2.684247000     -3.743672000
H        0.072208000     -1.216499000     -2.756387000
C       -2.276827000      0.653508000     -2.545233000
H       -2.262724000      1.264200000     -3.460856000
H       -1.260360000      0.667941000     -2.134366000
H       -2.934336000      1.156810000     -1.832743000
C       -5.292227000     -0.344512000     -2.612692000
H       -5.119282000      0.426766000     -1.859076000
H       -6.167295000     -0.928364000     -2.313466000
H       -5.553774000      0.165227000     -3.550516000
C       -5.361881000     -3.302346000     -3.749271000
H       -5.739671000     -3.025517000     -4.744160000
H       -6.170826000     -3.114274000     -3.036978000
H       -5.174218000     -4.380448000     -3.760400000
C       -0.069073000     -4.489581000     -1.483993000
H        0.547864000     -5.204833000     -0.928237000
H        0.545462000     -3.622408000     -1.736703000
H       -0.413515000     -4.963496000     -2.405860000
C       -2.148932000     -5.609896000      0.022538000
H       -2.552684000     -6.090972000     -0.874304000
H       -2.962734000     -5.509238000      0.744594000
H       -1.365660000     -6.244685000      0.452945000
C       -0.535397000     -3.483751000      1.044286000
H       -1.174867000     -3.076234000      1.827359000
H        0.183542000     -2.713452000      0.745833000
H        0.014004000     -4.343498000      1.440610000
C        3.998448000      0.636894000     -0.161024000
C        4.801908000     -0.169493000      0.679938000
C        5.946047000      0.387788000      1.264998000
H        6.551596000     -0.240163000      1.910696000
C        6.291648000      1.715153000      1.065934000
H        7.186034000      2.124940000      1.525807000
C        5.445527000      2.528530000      0.326065000
H        5.653508000      3.589532000      0.231649000
C        4.289793000      2.020922000     -0.273366000
C        3.355387000      3.015688000     -0.884958000
C        3.607395000      3.592365000     -2.145784000
C        2.687338000      4.508096000     -2.657960000
H        2.864145000      4.948616000     -3.636443000
C        1.336148000      4.336176000     -0.691211000
H        0.467836000      4.636748000     -0.115017000
C        2.239295000      3.433348000     -0.126013000
C        4.485367000     -1.575563000      1.084569000
C        3.486936000     -1.811213000      2.061107000
C        3.244473000     -3.123602000      2.467492000
H        2.476463000     -3.310837000      3.211863000
C        4.971225000     -3.941948000      1.029853000
H        5.551418000     -4.774813000      0.639426000
C        5.243805000     -2.648663000      0.577024000
C        3.013458000     -1.782002000     -1.579999000
H        2.283925000     -2.067157000     -2.343789000
H        2.959236000     -2.490020000     -0.756092000
H        4.012300000     -1.792050000     -2.022470000
C        2.514704000      0.692874000     -2.729369000
H        3.521269000      0.752129000     -3.149218000
H        2.055162000      1.678355000     -2.704110000
H        1.907565000      0.035642000     -3.357915000
C        3.975365000     -4.203121000      1.965814000
C        1.532181000      4.870503000     -1.964570000
C        6.346536000     -2.446096000     -0.448397000
H        6.218362000     -1.447024000     -0.881054000
C        2.739623000     -0.664355000      2.725386000
H        2.546022000      0.091260000      1.956127000
C        4.851761000      3.252423000     -2.947660000
H        5.243077000      2.302827000     -2.562447000
C        2.089769000      3.024527000      1.328887000
H        2.563893000      2.046410000      1.451807000
C        1.386372000     -1.054152000      3.314279000
H        0.848745000     -0.152826000      3.626246000
H        0.762090000     -1.586435000      2.592036000
H        1.494881000     -1.688878000      4.200981000
C        3.598987000     -0.016364000      3.815721000
H        3.826428000     -0.744196000      4.603219000
H        4.544542000      0.364220000      3.421942000
H        3.061839000      0.821196000      4.274836000
C        7.725989000     -2.500235000      0.215429000
H        8.516112000     -2.334378000     -0.525379000
H        7.833735000     -1.746208000      0.999622000
H        7.892517000     -3.482989000      0.671169000
C        6.292207000     -3.462663000     -1.591522000
H        7.002386000     -3.181026000     -2.376223000
H        6.568137000     -4.466002000     -1.250142000
H        5.296941000     -3.527216000     -2.041238000
C        5.930749000      4.321132000     -2.743711000
H        6.207224000      4.428571000     -1.691425000
H        6.835161000      4.066842000     -3.307658000
H        5.574874000      5.295326000     -3.097908000
C        4.582062000      3.081519000     -4.443816000
H        4.337425000      4.037636000     -4.918525000
H        5.476448000      2.692846000     -4.942186000
H        3.756106000      2.391600000     -4.640156000
C        2.853456000      4.015175000      2.215494000
H        2.787830000      3.716441000      3.267783000
H        3.911782000      4.070749000      1.944554000
H        2.426662000      5.020427000      2.121503000
C        0.650995000      2.901778000      1.816158000
H        0.048771000      2.267390000      1.159330000
H        0.642833000      2.453621000      2.813850000
H        0.156672000      3.874403000      1.894333000
C        0.525459000      5.794741000     -2.618287000
H        1.081542000      6.406353000     -3.341363000
C       -0.506523000      4.976787000     -3.403004000
H       -0.021067000      4.321608000     -4.133868000
H       -1.097016000      4.350003000     -2.727414000
H       -1.196983000      5.636251000     -3.940610000
C       -0.166717000      6.739910000     -1.639229000
H        0.557497000      7.301600000     -1.040119000
H       -0.785815000      7.459135000     -2.185532000
H       -0.828544000      6.202397000     -0.952971000
C        3.719740000     -5.614936000      2.449686000
H        4.379460000     -6.275991000      1.873119000
C        2.277138000     -6.053885000      2.197873000
H        1.574411000     -5.451264000      2.783760000
H        2.010015000     -5.954938000      1.140414000
H        2.136831000     -7.100927000      2.487861000
C        4.081277000     -5.761774000      3.929165000
H        3.940924000     -6.796430000      4.260887000
H        5.123755000     -5.482515000      4.113166000
H        3.446809000     -5.121595000      4.552515000
N       -3.082183000      2.002145000      1.666727000
S       -3.430684000      1.462437000      3.131287000
S       -4.050090000      2.962941000      0.810042000
O       -4.853923000      1.350273000      3.430672000
O       -2.552799000      0.321013000      3.396649000
O       -4.878328000      3.886503000      1.578123000
O       -4.658156000      2.254563000     -0.314709000
C       -2.725229000      3.990603000      0.038501000
C       -2.796078000      2.768833000      4.273800000
F       -2.098041000      4.713689000      0.960807000
F       -3.280667000      4.809272000     -0.848581000
F       -1.838829000      3.217901000     -0.587550000
F       -3.411380000      3.923768000      4.061307000
F       -1.489199000      2.936564000      4.096037000
F       -3.012728000      2.382949000      5.528747000
N       -1.433231000     -0.278718000      0.640359000
H       -1.447940000     -0.593212000      1.608408000
H       -1.950229000     -0.984659000      0.062208000
H       -1.964596000      0.595179000      0.643734000
166
TSN-H E(RPBE1PBE) =  -5261.07344121
Au       0.518524000      0.050591000      0.181760000
Rh      -2.705303000     -2.684196000     -1.291293000
P       -4.210875000     -2.825178000      0.399495000
P       -1.226227000     -4.111419000     -0.328712000
P        2.512452000      0.085726000     -0.929422000
C       -3.584500000     -2.969449000      2.107979000
H       -2.915688000     -2.127589000      2.303877000
H       -3.055757000     -3.911609000      2.266931000
H       -4.429047000     -2.920528000      2.802059000
C       -5.415028000     -4.200381000      0.298197000
H       -6.089881000     -4.185987000      1.160971000
H       -4.885717000     -5.156808000      0.269014000
H       -6.006934000     -4.105409000     -0.616010000
C       -5.277161000     -1.355086000      0.562857000
H       -5.865342000     -1.421223000      1.483680000
H       -5.956589000     -1.281535000     -0.286535000
H       -4.650957000     -0.460461000      0.596528000
C       -3.934232000     -2.981273000     -3.231259000
C       -3.942168000     -1.586121000     -2.831388000
C       -2.600359000     -1.098326000     -2.885942000
C       -1.755010000     -2.187491000     -3.260217000
C       -2.598144000     -3.346378000     -3.502734000
C       -2.168744000     -4.651096000     -4.089979000
H       -2.585849000     -5.504143000     -3.546643000
H       -1.082025000     -4.750927000     -4.104575000
H       -2.514270000     -4.726472000     -5.128826000
C       -0.309244000     -2.042771000     -3.600985000
H       -0.194397000     -1.525645000     -4.562663000
H        0.193286000     -3.007896000     -3.684253000
H        0.208511000     -1.448941000     -2.842822000
C       -2.157902000      0.307430000     -2.651211000
H       -2.074317000      0.851780000     -3.601675000
H       -1.180164000      0.338987000     -2.158970000
H       -2.868704000      0.842816000     -2.019729000
C       -5.162314000     -0.735610000     -2.715673000
H       -5.031105000      0.088402000     -2.011623000
H       -6.037952000     -1.317271000     -2.417297000
H       -5.389096000     -0.297386000     -3.696983000
C       -5.137769000     -3.832560000     -3.464926000
H       -5.473223000     -3.753080000     -4.507707000
H       -5.976039000     -3.529265000     -2.832723000
H       -4.927795000     -4.887527000     -3.266378000
C        0.191171000     -4.621932000     -1.365751000
H        0.830968000     -5.298990000     -0.789197000
H        0.773508000     -3.740200000     -1.641069000
H       -0.144422000     -5.134139000     -2.269087000
C       -1.881319000     -5.743174000      0.187667000
H       -2.308960000     -6.247376000     -0.684548000
H       -2.668049000     -5.624013000      0.936212000
H       -1.081665000     -6.363954000      0.606226000
C       -0.311330000     -3.520533000      1.134825000
H       -0.981159000     -3.197562000      1.930609000
H        0.287035000     -2.657837000      0.824237000
H        0.347378000     -4.311795000      1.503745000
C        3.995671000      0.835407000     -0.110554000
C        4.873130000      0.043861000      0.670293000
C        6.025402000      0.626978000      1.212266000
H        6.680954000      0.006192000      1.814875000
C        6.320404000      1.967613000      1.021878000
H        7.222514000      2.399075000      1.445530000
C        5.417063000      2.761235000      0.331099000
H        5.591447000      3.828265000      0.235140000
C        4.247439000      2.227138000     -0.218249000
C        3.279171000      3.206582000     -0.801136000
C        3.491186000      3.774383000     -2.073846000
C        2.551250000      4.678505000     -2.568669000
H        2.698956000      5.113804000     -3.554443000
C        1.247339000      4.498963000     -0.571351000
H        0.382023000      4.782375000      0.017877000
C        2.177643000      3.616117000     -0.017690000
C        4.639634000     -1.386478000      1.045095000
C        3.711147000     -1.697123000      2.066523000
C        3.540032000     -3.032352000      2.433759000
H        2.825413000     -3.275959000      3.214464000
C        5.206936000     -3.728555000      0.866995000
H        5.792268000     -4.523184000      0.409964000
C        5.406619000     -2.409312000      0.453109000
C        2.999912000     -1.588327000     -1.478871000
H        2.251313000     -1.892024000     -2.214854000
H        3.003679000     -2.309236000     -0.664375000
H        3.978634000     -1.559997000     -1.962694000
C        2.333180000      0.871390000     -2.567486000
H        3.301593000      0.946405000     -3.066917000
H        1.862859000      1.849772000     -2.497827000
H        1.683131000      0.213364000     -3.151507000
C        4.276725000     -4.063534000      1.846250000
C        1.407413000      5.028727000     -1.851220000
C        6.441600000     -2.125039000     -0.622426000
H        6.251600000     -1.116526000     -1.007368000
C        2.972368000     -0.603047000      2.821902000
H        2.740225000      0.195195000      2.108184000
C        4.710063000      3.431392000     -2.913083000
H        5.116632000      2.486479000     -2.532844000
C        2.058737000      3.206140000      1.440727000
H        2.470960000      2.196238000      1.539247000
C        1.648940000     -1.052379000      3.435323000
H        1.106685000     -0.180030000      3.814531000
H        1.008026000     -1.550129000      2.702742000
H        1.801564000     -1.733628000      4.280283000
C        3.869252000     -0.007885000      3.912295000
H        4.134193000     -0.774246000      4.650168000
H        4.795658000      0.401250000      3.500615000
H        3.346009000      0.800581000      4.435534000
C        7.857370000     -2.146879000     -0.037638000
H        8.597587000     -1.924322000     -0.814344000
H        7.980645000     -1.416257000      0.766093000
H        8.087116000     -3.137006000      0.372516000
C        6.364346000     -3.100690000     -1.799314000
H        7.021841000     -2.763452000     -2.607711000
H        6.694374000     -4.104274000     -1.510890000
H        5.350012000     -3.187057000     -2.200410000
C        5.793153000      4.504113000     -2.759085000
H        6.112969000      4.617430000     -1.719811000
H        6.674422000      4.250000000     -3.358820000
H        5.420115000      5.475719000     -3.102678000
C        4.388408000      3.243870000     -4.397044000
H        4.126442000      4.194225000     -4.874145000
H        5.264722000      2.849301000     -4.922349000
H        3.555705000      2.552290000     -4.555467000
C        2.907872000      4.140419000      2.311199000
H        2.856265000      3.832078000      3.361659000
H        3.959066000      4.139378000      2.011137000
H        2.536025000      5.169389000      2.241772000
C        0.632360000      3.173930000      1.975912000
H       -0.024009000      2.560232000      1.353573000
H        0.633895000      2.743452000      2.982112000
H        0.200703000      4.177417000      2.054340000
C        0.369289000      5.923642000     -2.496820000
H        0.910141000      6.604735000     -3.167834000
C       -0.572791000      5.076530000     -3.360473000
H       -0.017560000      4.519628000     -4.122454000
H       -1.113894000      4.353107000     -2.742790000
H       -1.310932000      5.707820000     -3.867824000
C       -0.420385000      6.771600000     -1.504023000
H        0.241927000      7.351453000     -0.852775000
H       -1.067308000      7.472988000     -2.041223000
H       -1.067834000      6.158542000     -0.870027000
C        4.101009000     -5.502186000      2.284969000
H        4.750006000     -6.114253000      1.645388000
C        2.663451000     -5.987600000      2.097526000
H        1.974438000     -5.436742000      2.747390000
H        2.331786000     -5.856452000      1.061847000
H        2.578935000     -7.050201000      2.350678000
C        4.553345000     -5.693186000      3.734313000
H        4.474473000     -6.745219000      4.029867000
H        5.592703000     -5.377379000      3.870873000
H        3.931086000     -5.105505000      4.418759000
N       -3.805697000      1.749019000      1.370890000
S       -4.249533000      1.574248000      2.897736000
S       -4.401714000      2.833308000      0.355488000
O       -5.623956000      1.962033000      3.199151000
O       -3.763386000      0.276702000      3.355217000
O       -5.238739000      3.883403000      0.928326000
O       -4.846999000      2.177856000     -0.873734000
C       -2.846205000      3.693059000     -0.148187000
C       -3.198910000      2.781186000      3.816344000
F       -2.302496000      4.329903000      0.884365000
F       -3.148742000      4.584831000     -1.091215000
F       -1.956591000      2.833917000     -0.642193000
F       -3.442933000      4.025103000      3.417523000
F       -1.911472000      2.508597000      3.618449000
F       -3.459524000      2.686932000      5.118818000
N       -1.306593000     -0.188540000      1.028525000
H       -1.257217000     -0.270479000      2.041439000
H       -2.093324000     -1.709877000     -0.232169000
H       -1.964898000      0.565560000      0.848589000
166
[RhH]NTf2·[AuNH2] E(RPBE1PBE) =  -5261.08190881
Au      -0.023841000     -0.533787000     -1.202038000
Rh       1.403765000      3.593824000      0.770269000
P        0.397633000      4.283587000     -1.167381000
P        3.255819000      2.777130000     -0.258411000
P        0.738478000     -1.598120000      0.669673000
C        0.807697000      3.555943000     -2.788224000
H        0.522073000      2.494363000     -2.808081000
H        1.863254000      3.679822000     -3.038656000
H        0.211635000      4.082742000     -3.541819000
C        0.600556000      6.067984000     -1.518179000
H        0.067319000      6.321114000     -2.440718000
H        1.661201000      6.305928000     -1.643199000
H        0.199063000      6.671830000     -0.702844000
C       -1.405587000      4.033079000     -1.167673000
H       -1.851336000      4.509966000     -2.046723000
H       -1.874097000      4.427007000     -0.266691000
H       -1.604878000      2.962035000     -1.213589000
C        1.518263000      5.508813000      2.024399000
C        0.202971000      4.919781000      2.158369000
C        0.349040000      3.638881000      2.771901000
C        1.749662000      3.399787000      2.975366000
C        2.458931000      4.581931000      2.541522000
C        3.900899000      4.892993000      2.770910000
H        4.400387000      5.251010000      1.865656000
H        4.449125000      4.031235000      3.155605000
H        3.981710000      5.690724000      3.519952000
C        2.320647000      2.264398000      3.758949000
H        2.320529000      2.504513000      4.830260000
H        3.350931000      2.045197000      3.471812000
H        1.730992000      1.353619000      3.627637000
C       -0.761201000      2.776051000      3.267026000
H       -0.975317000      3.019751000      4.315938000
H       -0.499623000      1.717138000      3.223993000
H       -1.678235000      2.930600000      2.697800000
C       -1.087727000      5.632896000      1.934548000
H       -1.923979000      4.937698000      1.831518000
H       -1.057481000      6.271130000      1.047953000
H       -1.300842000      6.281161000      2.794285000
C        1.828499000      6.921707000      1.654289000
H        2.059117000      7.502013000      2.557467000
H        0.981583000      7.407898000      1.167152000
H        2.694903000      6.994864000      0.990764000
C        4.508590000      2.051720000      0.857171000
H        5.319582000      1.623077000      0.259887000
H        4.061541000      1.260750000      1.461060000
H        4.921930000      2.816448000      1.515355000
C        4.239153000      4.033666000     -1.152302000
H        4.530420000      4.822137000     -0.451670000
H        3.641673000      4.483449000     -1.949128000
H        5.139938000      3.585740000     -1.585487000
C        3.046326000      1.429299000     -1.463618000
H        2.427779000      1.738957000     -2.302860000
H        2.547866000      0.588560000     -0.976917000
H        4.025889000      1.112768000     -1.830698000
C        1.145047000     -3.396182000      0.531040000
C        2.429302000     -3.814963000      0.102817000
C        2.721540000     -5.183487000      0.042667000
H        3.710435000     -5.482786000     -0.290653000
C        1.777926000     -6.145351000      0.366747000
H        2.025681000     -7.201405000      0.314142000
C        0.499082000     -5.737014000      0.711295000
H       -0.274632000     -6.473098000      0.905305000
C        0.157655000     -4.382254000      0.783757000
C       -1.285980000     -4.094739000      1.052141000
C       -1.811574000     -4.212731000      2.355575000
C       -3.172165000     -3.981244000      2.554435000
H       -3.584118000     -4.064654000      3.557680000
C       -3.493026000     -3.554818000      0.224853000
H       -4.142979000     -3.300600000     -0.605244000
C       -2.141082000     -3.799220000     -0.030442000
C        3.541643000     -2.934878000     -0.384603000
C        3.543055000     -2.500539000     -1.729016000
C        4.666830000     -1.832721000     -2.219201000
H        4.673857000     -1.507458000     -3.255772000
C        5.763977000     -2.024348000     -0.104218000
H        6.635365000     -1.845572000      0.521736000
C        4.662051000     -2.692394000      0.435183000
C        2.187029000     -0.767564000      1.404373000
H        1.875309000      0.269120000      1.564099000
H        3.049326000     -0.778205000      0.742994000
H        2.444017000     -1.225079000      2.363351000
C       -0.408306000     -1.373195000      2.069996000
H       -0.054696000     -1.923883000      2.944166000
H       -1.427364000     -1.662875000      1.828011000
H       -0.383762000     -0.303185000      2.293038000
C        5.792948000     -1.596225000     -1.429244000
C       -4.028550000     -3.634352000      1.509048000
C        4.710848000     -3.152893000      1.882123000
H        3.686495000     -3.399789000      2.184314000
C        2.393806000     -2.825299000     -2.668858000
H        1.481610000     -2.899063000     -2.065906000
C       -0.938223000     -4.589703000      3.540366000
H        0.104384000     -4.409644000      3.252027000
C       -1.638594000     -3.825418000     -1.464983000
H       -0.597434000     -3.483079000     -1.459675000
C        2.150785000     -1.750589000     -3.726419000
H        1.215147000     -1.959758000     -4.255900000
H        2.066746000     -0.755386000     -3.279459000
H        2.949838000     -1.728259000     -4.475893000
C        2.618090000     -4.182087000     -3.343522000
H        3.525928000     -4.160847000     -3.957937000
H        2.723409000     -4.987675000     -2.611436000
H        1.772670000     -4.426968000     -3.996580000
C        5.560320000     -4.419106000      2.026091000
H        5.579082000     -4.753481000      3.069425000
H        5.173767000     -5.239446000      1.415061000
H        6.593527000     -4.226389000      1.715204000
C        5.233045000     -2.071641000      2.830874000
H        5.114637000     -2.396761000      3.870092000
H        6.299065000     -1.877461000      2.671262000
H        4.698709000     -1.124737000      2.708458000
C       -1.082623000     -6.078596000      3.871784000
H       -0.814656000     -6.714958000      3.024070000
H       -0.438803000     -6.349653000      4.716182000
H       -2.117444000     -6.309631000      4.149539000
C       -1.230530000     -3.759901000      4.792391000
H       -2.205914000     -4.011323000      5.222157000
H       -0.476701000     -3.963749000      5.560428000
H       -1.226394000     -2.685102000      4.587293000
C       -1.656212000     -5.257145000     -2.010496000
H       -1.271223000     -5.278428000     -3.036547000
H       -1.043587000     -5.932372000     -1.406929000
H       -2.679879000     -5.649342000     -2.024779000
C       -2.413660000     -2.903996000     -2.401291000
H       -2.493795000     -1.895120000     -1.990862000
H       -1.896007000     -2.835002000     -3.364356000
H       -3.423829000     -3.279364000     -2.601509000
C       -5.482112000     -3.325563000      1.808018000
H       -5.770443000     -3.964453000      2.654025000
C       -5.633773000     -1.867207000      2.253046000
H       -4.967498000     -1.630219000      3.088628000
H       -5.399466000     -1.186934000      1.430121000
H       -6.663076000     -1.664493000      2.569728000
C       -6.427693000     -3.623791000      0.647788000
H       -6.299645000     -4.643388000      0.269182000
H       -7.467360000     -3.510337000      0.972104000
H       -6.272916000     -2.928105000     -0.184150000
C        7.030570000     -0.938197000     -2.004567000
H        7.758633000     -0.851624000     -1.187600000
C        6.750880000      0.468230000     -2.534963000
H        6.012224000      0.447874000     -3.344061000
H        6.370059000      1.123708000     -1.744852000
H        7.666952000      0.918627000     -2.932714000
C        7.652172000     -1.812186000     -3.096562000
H        8.582393000     -1.366987000     -3.466455000
H        7.879384000     -2.815265000     -2.721299000
H        6.970589000     -1.918645000     -3.947983000
N       -4.172710000      2.265252000     -0.945558000
S       -5.304874000      2.025214000     -2.048837000
S       -4.374499000      2.097733000      0.634140000
O       -6.674538000      2.273837000     -1.610928000
O       -4.835737000      2.623205000     -3.294186000
O       -5.615908000      1.470894000      1.081148000
O       -3.908948000      3.296148000      1.333497000
C       -3.055692000      0.852540000      0.978675000
C       -5.244199000      0.211261000     -2.391521000
F       -3.250757000     -0.255087000      0.270576000
F       -3.080582000      0.543718000      2.275537000
F       -1.858291000      1.349496000      0.679689000
F       -5.495091000     -0.495118000     -1.291675000
F       -4.042899000     -0.125548000     -2.856658000
F       -6.156525000     -0.093379000     -3.311515000
N       -0.652882000      0.518523000     -2.837767000
H       -0.874018000     -0.146217000     -3.578974000
H        0.821347000      2.208623000      0.335999000
H       -1.543031000      0.963663000     -2.615826000
68
[RhH]NTf2 E(RPBE1PBE) =  -3248.50206135
Rh       1.915030000      0.044438000     -0.035722000
P        2.061413000     -2.039816000      0.873078000
P        1.535762000      1.117345000      1.934582000
C        1.256405000     -2.421277000      2.465025000
H        0.181243000     -2.247531000      2.377433000
H        1.672179000     -1.820668000      3.276115000
H        1.425863000     -3.479106000      2.691761000
C        3.763552000     -2.642553000      1.162043000
H        3.739183000     -3.635939000      1.622521000
H        4.293997000     -1.950830000      1.822933000
H        4.304118000     -2.705772000      0.215279000
C        1.326743000     -3.340787000     -0.176055000
H        1.408691000     -4.312169000      0.322870000
H        1.833635000     -3.391760000     -1.139990000
H        0.274163000     -3.101624000     -0.345308000
C        3.865548000      0.283893000     -1.217834000
C        2.887841000     -0.439365000     -2.005773000
C        1.773802000      0.425069000     -2.240797000
C        2.028761000      1.666865000     -1.569058000
C        3.343610000      1.576342000     -0.967803000
C        4.120913000      2.684151000     -0.336317000
H        4.532015000      2.400130000      0.637016000
H        3.519758000      3.585742000     -0.208501000
H        4.968492000      2.948239000     -0.981039000
C        1.192283000      2.895829000     -1.704108000
H        1.318671000      3.330861000     -2.703865000
H        1.474459000      3.657660000     -0.974920000
H        0.132047000      2.676216000     -1.561855000
C        0.593964000      0.134515000     -3.106333000
H        0.795884000      0.454792000     -4.136971000
H       -0.298776000      0.655792000     -2.754941000
H        0.363188000     -0.932515000     -3.122567000
C        3.134050000     -1.747251000     -2.678360000
H        2.200434000     -2.227920000     -2.978251000
H        3.694974000     -2.438688000     -2.043305000
H        3.728410000     -1.584959000     -3.586695000
C        5.259335000     -0.154019000     -0.911131000
H        5.964929000      0.310940000     -1.612565000
H        5.376527000     -1.235260000     -1.006324000
H        5.565651000      0.134215000      0.098565000
C        1.296453000      2.920472000      1.786675000
H        1.166828000      3.348584000      2.786450000
H        0.395887000      3.105285000      1.196795000
H        2.153378000      3.392721000      1.306970000
C        2.914207000      0.988276000      3.129756000
H        3.817454000      1.415873000      2.683936000
H        3.108618000     -0.063273000      3.356524000
H        2.683537000      1.523065000      4.057299000
C        0.056413000      0.682739000      2.909726000
H        0.145403000     -0.303032000      3.363437000
H       -0.818088000      0.692087000      2.253954000
H       -0.073086000      1.423899000      3.705459000
N       -2.400341000      0.011041000      0.598179000
S       -2.282207000     -1.487661000      0.057771000
S       -2.506309000      1.330489000     -0.302858000
O       -1.584826000     -1.665872000     -1.212574000
O       -1.898569000     -2.324249000      1.192947000
O       -2.543130000      1.142876000     -1.751584000
O       -1.630824000      2.363794000      0.247197000
C       -4.196350000      1.914058000      0.155280000
C       -4.020136000     -1.998513000     -0.305758000
F       -5.114948000      1.020712000     -0.199023000
F       -4.441343000      3.059182000     -0.477316000
F       -4.275231000      2.119143000      1.465684000
F       -4.470907000     -1.369581000     -1.386489000
F       -4.813544000     -1.718614000      0.723205000
F       -4.049354000     -3.310762000     -0.528449000
H        0.397346000     -0.254041000      0.087074000
98
[AuNH2] E(RPBE1PBE) =  -2012.54490245 
Au       0.218676000     -2.198069000     -0.815377000
P       -0.047428000      0.043990000     -1.165895000
C       -0.085091000      1.167543000      0.305464000
C        1.129556000      1.606783000      0.891481000
C        1.092780000      2.493733000      1.972770000
H        2.034433000      2.817079000      2.405069000
C       -0.106754000      2.929137000      2.514648000
H       -0.115290000      3.615712000      3.356088000
C       -1.293045000      2.434529000      1.996772000
H       -2.241222000      2.710011000      2.447661000
C       -1.307318000      1.552581000      0.909790000
C       -2.653924000      1.030233000      0.523197000
C       -3.551166000      1.841228000     -0.197623000
C       -4.816056000      1.335830000     -0.507652000
H       -5.511636000      1.952184000     -1.072473000
C       -4.316101000     -0.720228000      0.607999000
H       -4.620336000     -1.713529000      0.924447000
C       -3.048370000     -0.256194000      0.956599000
C        2.492501000      1.129349000      0.497079000
C        2.959013000     -0.107999000      0.998137000
C        4.243008000     -0.529125000      0.652951000
H        4.601476000     -1.485733000      1.021505000
C        4.626636000      1.485420000     -0.577929000
H        5.285516000      2.105077000     -1.181441000
C        3.343256000      1.946059000     -0.273600000
C        1.196535000      0.706249000     -2.327823000
H        1.026961000      0.186000000     -3.275466000
H        2.213338000      0.504562000     -1.999094000
H        1.048761000      1.778405000     -2.479573000
C       -1.536332000      0.343483000     -2.181612000
H       -1.678282000      1.412474000     -2.352151000
H       -2.434729000     -0.094905000     -1.752883000
H       -1.332884000     -0.144294000     -3.140425000
C        5.089118000      0.247315000     -0.140626000
C       -5.212917000      0.056787000     -0.128469000
C        2.905792000      3.312115000     -0.774410000
H        1.810579000      3.343080000     -0.734799000
C        2.131881000     -0.929068000      1.974391000
H        1.075241000     -0.780765000      1.724309000
C       -3.181910000      3.243310000     -0.652115000
H       -2.091000000      3.333924000     -0.594126000
C       -2.148499000     -1.099435000      1.844990000
H       -1.110918000     -0.891656000      1.559858000
C        2.409905000     -2.429154000      1.915123000
H        1.662696000     -2.963924000      2.511472000
H        2.360293000     -2.810427000      0.890489000
H        3.392790000     -2.678124000      2.331099000
C        2.346282000     -0.423046000      3.405205000
H        3.395180000     -0.543263000      3.700310000
H        2.084715000      0.633259000      3.508988000
H        1.728798000     -0.994437000      4.107715000
C        3.439952000      4.420259000      0.138807000
H        3.110784000      5.403246000     -0.216505000
H        3.097027000      4.301253000      1.169944000
H        4.535948000      4.414225000      0.146934000
C        3.331786000      3.591834000     -2.217030000
H        2.855865000      4.511177000     -2.574679000
H        4.414487000      3.737277000     -2.296064000
H        3.054377000      2.779373000     -2.894757000
C       -3.791164000      4.295658000      0.279440000
H       -3.461754000      4.165201000      1.313709000
H       -3.508320000      5.304419000     -0.041730000
H       -4.885277000      4.231998000      0.266046000
C       -3.598973000      3.536376000     -2.095074000
H       -4.687325000      3.609854000     -2.193322000
H       -3.179223000      4.495178000     -2.417597000
H       -3.255912000      2.764474000     -2.790637000
C       -2.316727000     -0.692347000      3.312399000
H       -1.642386000     -1.275213000      3.950200000
H       -2.096434000      0.367410000      3.467611000
H       -3.344427000     -0.877568000      3.646074000
C       -2.364425000     -2.602965000      1.694796000
H       -2.326270000     -2.915181000      0.646282000
H       -1.577227000     -3.142640000      2.231984000
H       -3.323371000     -2.922717000      2.118033000
C       -6.574080000     -0.482121000     -0.514371000
H       -7.107454000      0.326964000     -1.029947000
C       -6.440959000     -1.654149000     -1.489467000
H       -5.879015000     -1.364654000     -2.383638000
H       -5.916574000     -2.495150000     -1.021540000
H       -7.427521000     -2.009713000     -1.806890000
C       -7.397023000     -0.882854000      0.710762000
H       -7.507408000     -0.045721000      1.407723000
H       -8.398257000     -1.211262000      0.410984000
H       -6.924836000     -1.710732000      1.251296000
C        6.477378000     -0.236991000     -0.501291000
H        6.935524000      0.535221000     -1.132899000
C        6.423138000     -1.534795000     -1.308993000
H        5.980413000     -2.347002000     -0.721654000
H        5.822690000     -1.412616000     -2.216477000
H        7.430336000     -1.847886000     -1.605483000
C        7.350769000     -0.403656000      0.743856000
H        8.367398000     -0.702860000      0.465840000
H        7.414400000      0.529573000      1.313074000
H        6.946545000     -1.175268000      1.408780000
N        0.517097000     -4.208656000     -0.683593000
H        0.472617000     -4.486932000      0.295884000
H       -0.248266000     -4.706321000     -1.136241000
208
[Au2NH2]NTf2 E(RPBE1PBE) =  -5795.17644064
Au      -1.571211000     -0.751591000     -0.361669000
Au       1.518584000     -1.209758000     -0.288680000
P       -2.730607000      1.210497000     -0.278140000
P        3.276132000      0.207972000     -0.011478000
C       -4.567743000      1.204255000     -0.465672000
C       -5.236672000     -0.036652000     -0.588623000
C       -6.632685000     -0.067790000     -0.702249000
H       -7.122881000     -1.032532000     -0.794312000
C       -7.380362000      1.097789000     -0.704790000
H       -8.461923000      1.059363000     -0.796741000
C       -6.728697000      2.317101000     -0.588321000
H       -7.298991000      3.240771000     -0.589933000
C       -5.337985000      2.396137000     -0.462888000
C       -4.586880000     -1.383578000     -0.621245000
C       -4.368117000     -2.090089000      0.578925000
C       -3.906906000     -3.405194000      0.512750000
H       -3.731047000     -3.945519000      1.439637000
C       -3.675579000     -4.045586000     -0.707090000
C       -3.893109000     -3.322640000     -1.878538000
H       -3.712609000     -3.806927000     -2.835712000
C       -4.341410000     -1.999589000     -1.861246000
C       -4.647110000     -1.454796000      1.928088000
H       -4.895723000     -0.402546000      1.751682000
C       -3.427364000     -1.486108000      2.846559000
H       -3.635024000     -0.932307000      3.768688000
H       -2.552564000     -1.037520000      2.365086000
H       -3.154176000     -2.507755000      3.127380000
C       -5.860636000     -2.106034000      2.593601000
H       -6.749534000     -2.034994000      1.957592000
H       -6.085857000     -1.618571000      3.548852000
H       -5.674270000     -3.167408000      2.793676000
C       -4.516407000     -1.253068000     -3.170144000
H       -4.896670000     -0.253434000     -2.935864000
C       -5.536253000     -1.929725000     -4.085451000
H       -5.212582000     -2.938104000     -4.366375000
H       -5.666872000     -1.353212000     -5.007939000
H       -6.512732000     -2.014553000     -3.597011000
C       -3.168844000     -1.075845000     -3.871835000
H       -2.439509000     -0.616490000     -3.195772000
H       -3.272346000     -0.440140000     -4.758803000
H       -2.759805000     -2.040036000     -4.193194000
C       -4.791279000      3.784863000     -0.331679000
C       -4.708175000      4.387482000      0.942682000
C       -4.237321000      5.697403000      1.038238000
H       -4.152292000      6.156013000      2.019572000
C       -3.873481000      6.434853000     -0.089039000
C       -4.017843000      5.839196000     -1.339683000
H       -3.758909000      6.416274000     -2.223680000
C       -4.478840000      4.528367000     -1.487917000
C       -5.175967000      3.662524000      2.194770000
H       -5.109479000      2.586086000      1.998677000
C       -4.338390000      3.967287000      3.436884000
H       -3.267016000      3.835870000      3.260435000
H       -4.630736000      3.297328000      4.252284000
H       -4.498031000      4.991932000      3.789667000
C       -6.645379000      3.993115000      2.478341000
H       -6.991852000      3.460338000      3.370912000
H       -7.294534000      3.713168000      1.644626000
H       -6.768347000      5.067628000      2.655835000
C       -4.677620000      3.949987000     -2.879745000
H       -4.621518000      2.858488000     -2.793364000
C       -3.622114000      4.394941000     -3.892361000
H       -3.734544000      5.452320000     -4.155428000
H       -3.733898000      3.820348000     -4.817982000
H       -2.602820000      4.247193000     -3.523714000
C       -6.072547000      4.302755000     -3.406879000
H       -6.861661000      3.926383000     -2.750778000
H       -6.226354000      3.872647000     -4.402945000
H       -6.188429000      5.389713000     -3.485856000
C       -2.023882000      2.321002000     -1.538998000
H       -2.365099000      3.348069000     -1.408640000
H       -2.272319000      1.959590000     -2.538847000
H       -0.938227000      2.284173000     -1.413366000
C       -2.347025000      2.060873000      1.285291000
H       -1.274651000      1.949272000      1.461251000
H       -2.876469000      1.583672000      2.112023000
H       -2.608321000      3.118003000      1.227213000
C        4.372332000      0.449673000     -1.478151000
C        5.349845000      1.474342000     -1.541448000
C        6.192014000      1.556677000     -2.655313000
H        6.919963000      2.361173000     -2.693508000
C        6.115847000      0.638379000     -3.692367000
H        6.787620000      0.712035000     -4.542649000
C        5.166993000     -0.368947000     -3.631036000
H        5.083111000     -1.091308000     -4.437639000
C        4.282327000     -0.472053000     -2.549819000
C        5.565795000      2.522438000     -0.493793000
C        6.554819000      2.334530000      0.496154000
C        6.761651000      3.342348000      1.439155000
H        7.508503000      3.193610000      2.214307000
C        6.043122000      4.537656000      1.412469000
C        5.108504000      4.721438000      0.395621000
H        4.557371000      5.657707000      0.360224000
C        4.856357000      3.739018000     -0.564459000
C        7.443378000      1.100504000      0.509704000
H        6.906181000      0.298446000     -0.009531000
C        8.735770000      1.376308000     -0.266734000
H        8.536089000      1.663020000     -1.302267000
H        9.373966000      0.485591000     -0.278490000
H        9.297768000      2.189821000      0.206135000
C        7.795526000      0.602013000      1.911779000
H        8.479933000      1.287670000      2.422940000
H        8.302639000     -0.365976000      1.842295000
H        6.914239000      0.474362000      2.546946000
C        3.855071000      4.005150000     -1.676187000
H        3.465892000      3.034423000     -2.005239000
C        4.549178000      4.657656000     -2.876225000
H        4.977289000      5.625309000     -2.590696000
H        3.832385000      4.830101000     -3.686995000
H        5.357311000      4.033096000     -3.266200000
C        2.663723000      4.859816000     -1.243389000
H        2.203131000      4.490487000     -0.322326000
H        1.901385000      4.856791000     -2.029929000
H        2.952224000      5.903687000     -1.079263000
C        3.271856000     -1.568294000     -2.690225000
C        3.517750000     -2.852540000     -2.164456000
C        2.620954000     -3.880000000     -2.457250000
H        2.799840000     -4.872178000     -2.048014000
C        1.489662000     -3.678023000     -3.250950000
C        1.260268000     -2.396340000     -3.750266000
H        0.379726000     -2.205990000     -4.357756000
C        2.132399000     -1.336127000     -3.485420000
C        4.723038000     -3.137046000     -1.288718000
H        5.210350000     -2.179384000     -1.072900000
C        5.739679000     -4.011060000     -2.025387000
H        5.305258000     -4.983621000     -2.283414000
H        6.620500000     -4.191408000     -1.399163000
H        6.073742000     -3.534921000     -2.953414000
C        4.319764000     -3.761936000      0.047681000
H        3.884224000     -4.757394000     -0.089465000
H        3.577498000     -3.144678000      0.565151000
H        5.194469000     -3.869267000      0.698861000
C        1.821743000      0.040869000     -4.043923000
H        2.568724000      0.737151000     -3.649459000
C        1.931288000      0.060752000     -5.568663000
H        2.932095000     -0.236395000     -5.899079000
H        1.729438000      1.065222000     -5.957282000
H        1.209022000     -0.626721000     -6.023604000
C        0.451111000      0.536313000     -3.583728000
H       -0.355700000     -0.067992000     -4.010873000
H        0.293540000      1.574585000     -3.897007000
H        0.362433000      0.483865000     -2.492901000
C        2.551930000      1.784783000      0.547351000
H        1.882998000      1.524007000      1.374116000
H        1.948237000      2.212012000     -0.255876000
H        3.294159000      2.504621000      0.892296000
C        4.385495000     -0.259483000      1.351033000
H        4.993504000      0.598493000      1.640832000
H        5.025000000     -1.092591000      1.053156000
H        3.759172000     -0.565774000      2.192884000
N        0.072879000     -2.241781000      2.821446000
S        0.604647000     -0.870622000      3.441779000
S        0.771099000     -3.670312000      3.006633000
O        2.054890000     -0.749142000      3.578897000
O       -0.133325000      0.222348000      2.814859000
O        1.957260000     -3.721728000      3.857050000
O        0.799196000     -4.367324000      1.720709000
C       -0.541008000     -4.565480000      3.949722000
C       -0.005622000     -0.856564000      5.187127000
F       -0.781654000     -3.964326000      5.110075000
F       -0.132120000     -5.809402000      4.182377000
F       -1.675048000     -4.612830000      3.250483000
F        0.641193000     -1.758225000      5.918418000
F       -1.309034000     -1.118736000      5.230880000
F        0.206209000      0.351238000      5.706506000
N       -0.224056000     -2.324507000     -0.441287000
H       -0.298153000     -2.973472000      0.337831000
H       -0.251338000     -2.855440000     -1.307087000
C        0.587977000     -4.854151000     -3.569073000
H        0.587793000     -5.500709000     -2.680951000
C       -0.856195000     -4.460926000     -3.861150000
H       -0.939239000     -3.907594000     -4.803598000
H       -1.478945000     -5.356844000     -3.954644000
H       -1.276351000     -3.837512000     -3.065995000
C        1.171655000     -5.663509000     -4.731540000
H        2.190969000     -5.997653000     -4.512628000
H        0.559721000     -6.549036000     -4.936967000
H        1.205643000     -5.055586000     -5.643360000
C        6.266919000      5.606940000      2.460642000
H        5.625557000      6.457455000      2.195382000
C        7.715450000      6.097095000      2.472962000
H        7.839880000      6.912055000      3.194444000
H        8.403327000      5.293573000      2.758929000
H        8.019839000      6.465276000      1.487751000
C        5.844841000      5.113351000      3.846078000
H        4.799848000      4.786337000      3.849904000
H        6.462102000      4.265824000      4.164892000
H        5.956687000      5.908146000      4.591840000
C       -3.331866000      7.842652000      0.040065000
H       -3.160208000      8.215968000     -0.977755000
C       -4.333071000      8.777184000      0.720471000
H       -4.535378000      8.460657000      1.749769000
H       -3.940974000      9.799387000      0.758765000
H       -5.286409000      8.798320000      0.182404000
C       -1.990184000      7.848337000      0.775610000
H       -2.105015000      7.488822000      1.804461000
H       -1.259930000      7.203708000      0.275142000
H       -1.576924000      8.862027000      0.819874000
C       -3.209463000     -5.485742000     -0.764069000
H       -3.183799000     -5.773153000     -1.823316000
C       -1.797419000     -5.640023000     -0.197817000
H       -1.470178000     -6.684669000     -0.251769000
H       -1.077530000     -5.030289000     -0.750629000
H       -1.760474000     -5.328296000      0.849736000
C       -4.184988000     -6.420516000     -0.047029000
H       -3.868795000     -7.463819000     -0.155685000
H       -4.228379000     -6.198202000      1.025043000
H       -5.198623000     -6.327952000     -0.451111000
52
Fulvene Hydride E(RPBE1PBE) =  -1421.94561733
Rh      -0.079841000      0.014670000     -0.304462000
C       -1.564489000     -0.834158000      1.063357000
C       -1.988949000     -1.117029000     -0.294814000
C       -2.611529000      0.105469000     -0.834998000
C       -1.958263000      1.162738000     -0.044365000
C       -1.533511000      0.581231000      1.222433000
C       -1.364677000     -1.840393000      2.146069000
H       -2.324379000     -2.059089000      2.633006000
H       -0.677500000     -1.474500000      2.913101000
H       -0.976946000     -2.786837000      1.760830000
C       -2.374434000     -2.467685000     -0.806523000
H       -1.886302000     -3.278824000     -0.263342000
H       -2.136454000     -2.578835000     -1.868655000
H       -3.460331000     -2.609565000     -0.701753000
C       -3.512011000      0.228778000     -1.837810000
H       -3.858741000     -0.637421000     -2.393976000
H       -3.843133000      1.205271000     -2.179416000
C       -2.343661000      2.596144000     -0.226558000
H       -2.115433000      2.956468000     -1.234773000
H       -1.855434000      3.257071000      0.491415000
H       -3.429783000      2.703708000     -0.087140000
C       -1.302011000      1.313736000      2.503000000
H       -0.839976000      2.289825000      2.337645000
H       -0.654742000      0.746908000      3.178130000
H       -2.253640000      1.490043000      3.022839000
P        1.477753000      1.689899000     -0.148949000
P        1.498329000     -1.650736000     -0.121700000
C        2.160980000     -2.069847000      1.541528000
H        2.877102000     -2.897001000      1.479646000
H        1.342337000     -2.359699000      2.204585000
H        2.659046000     -1.198614000      1.974519000
C        3.056615000     -1.487900000     -1.073416000
H        3.661088000     -0.662195000     -0.691045000
H        2.826553000     -1.303455000     -2.126356000
H        3.639456000     -2.411207000     -0.989747000
C        0.953248000     -3.302035000     -0.700691000
H        0.564177000     -3.221847000     -1.719213000
H        0.163528000     -3.688263000     -0.053560000
H        1.794128000     -4.003698000     -0.687059000
C        0.855632000      3.397066000      0.085720000
H        0.160831000      3.651675000     -0.717035000
H        0.344168000      3.502439000      1.044451000
H        1.699614000      4.094753000      0.061429000
C        2.734385000      1.621154000      1.189208000
H        2.224881000      1.546552000      2.154787000
H        3.372733000      0.743337000      1.067487000
H        3.363596000      2.518083000      1.183814000
C        2.505405000      1.964726000     -1.641210000
H        1.847277000      2.281280000     -2.455518000
H        3.254155000      2.742845000     -1.457200000
H        3.005095000      1.045970000     -1.949564000
H        0.188260000      0.035259000     -1.917401000
52
TS1 E(RPBE1PBE) =  -1421.87901311
Rh      -0.056030000     -0.000773000      0.222127000
C        2.410587000     -0.692123000     -0.861509000
C        1.875837000     -1.195355000      0.441717000
C        1.793201000     -0.080777000      1.344875000
C        1.902108000      1.094292000      0.520451000
C        2.432145000      0.670690000     -0.812840000
C        2.730512000     -1.592274000     -2.006182000
H        3.523894000     -2.307356000     -1.752544000
H        3.059241000     -1.030736000     -2.885604000
H        1.858065000     -2.191738000     -2.303492000
C        2.071326000     -2.609722000      0.890533000
H        1.871775000     -3.329549000      0.090159000
H        1.424238000     -2.861527000      1.734894000
H        3.110278000     -2.775820000      1.217599000
C        1.367659000     -0.114968000      2.739640000
H        1.519994000     -1.057472000      3.265582000
H        1.608682000      0.765683000      3.335288000
C        2.130656000      2.463913000      1.080570000
H        1.446849000      2.681799000      1.907030000
H        2.004308000      3.245549000      0.326448000
H        3.154249000      2.561080000      1.476389000
C        2.777892000      1.638932000     -1.892101000
H        1.916831000      2.268066000     -2.160750000
H        3.111878000      1.131218000     -2.801668000
H        3.576604000      2.325264000     -1.582322000
P       -1.502224000      1.705145000     -0.148780000
P       -1.580923000     -1.645658000     -0.143682000
C       -1.814393000     -2.079753000     -1.909459000
H       -2.535905000     -2.895953000     -2.023987000
H       -0.851695000     -2.391359000     -2.326411000
H       -2.162646000     -1.207755000     -2.468654000
C       -3.299743000     -1.425578000      0.454612000
H       -3.778128000     -0.558143000     -0.003873000
H       -3.281506000     -1.283666000      1.539292000
H       -3.893472000     -2.316149000      0.223015000
C       -1.216983000     -3.285121000      0.583878000
H       -1.070550000     -3.185010000      1.662930000
H       -0.307008000     -3.697478000      0.144404000
H       -2.048096000     -3.973106000      0.395492000
C       -0.771515000      3.366507000     -0.392787000
H       -0.248668000      3.679586000      0.512726000
H       -0.057554000      3.343705000     -1.220705000
H       -1.559470000      4.093068000     -0.618988000
C       -2.560551000      1.611550000     -1.645836000
H       -1.915755000      1.557551000     -2.528656000
H       -3.197650000      0.724606000     -1.631693000
H       -3.194480000      2.501434000     -1.723833000
C       -2.691610000      2.053606000      1.198162000
H       -2.123954000      2.314763000      2.096390000
H       -3.353472000      2.885372000      0.934255000
H       -3.292050000      1.170190000      1.421760000
H       -0.369030000      0.013436000      1.738421000
52
TS2 E(RPBE1PBE) =  -1421.92959517
Rh       0.386129000     -0.153082000     -0.398630000
C       -2.987419000     -0.560570000      0.806932000
C       -2.152103000     -1.668452000      0.420405000
C       -1.525004000     -1.323509000     -0.778680000
C       -1.844553000      0.057393000     -1.101170000
C       -2.833960000      0.463341000     -0.116295000
C       -3.847795000     -0.561857000      2.031799000
H       -4.612756000     -1.350354000      2.002574000
H       -4.372508000      0.390030000      2.160287000
H       -3.262143000     -0.736266000      2.945544000
C       -1.990028000     -2.928996000      1.209590000
H       -1.533740000     -2.752811000      2.193823000
H       -1.356479000     -3.654571000      0.688405000
H       -2.954170000     -3.419737000      1.401359000
C       -0.573785000     -2.136767000     -1.603458000
H       -0.428995000     -3.141767000     -1.201152000
H        0.459093000     -1.692985000     -1.709459000
H       -0.902416000     -2.210296000     -2.647883000
C       -1.847917000      0.614240000     -2.503001000
H       -1.031848000      0.200997000     -3.104969000
H       -1.729186000      1.704130000     -2.511363000
H       -2.788818000      0.395048000     -3.034396000
C       -3.692485000      1.682960000     -0.238597000
H       -3.156737000      2.532749000     -0.671777000
H       -4.091131000      2.009038000      0.728589000
H       -4.560700000      1.502154000     -0.891221000
P        0.747644000      1.892382000      0.317619000
P        2.440853000     -0.865605000      0.157146000
C        2.652026000     -1.361098000      1.913105000
H        3.630865000     -1.827429000      2.071443000
H        1.866096000     -2.076997000      2.172094000
H        2.555525000     -0.498016000      2.575689000
C        3.977719000      0.084733000     -0.164981000
H        3.985908000      1.025325000      0.390937000
H        4.040822000      0.312604000     -1.233200000
H        4.855195000     -0.502740000      0.126299000
C        2.861852000     -2.442126000     -0.690796000
H        2.898426000     -2.283743000     -1.772632000
H        2.099937000     -3.196024000     -0.473681000
H        3.835330000     -2.812218000     -0.351190000
C       -0.691264000      3.003899000      0.528448000
H       -1.168763000      3.165190000     -0.439901000
H       -1.417708000      2.549288000      1.205210000
H       -0.364303000      3.968823000      0.932133000
C        1.554007000      2.123735000      1.952602000
H        0.954655000      1.627856000      2.721588000
H        2.559717000      1.698995000      1.966574000
H        1.624420000      3.191286000      2.187832000
C        1.798058000      2.939501000     -0.768415000
H        1.312815000      3.034928000     -1.744297000
H        1.929613000      3.937553000     -0.334310000
H        2.776626000      2.478412000     -0.916983000
52
Agostic E(RPBE1PBE) =  -1421.94685310
Rh       0.641328000     -0.466579000      0.011925000
C       -3.250015000     -0.378139000      0.678323000
C       -2.149923000     -1.128278000      1.025427000
C       -1.340003000     -1.312077000     -0.177336000
C       -2.065328000     -0.671762000     -1.275385000
C       -3.196250000     -0.090894000     -0.747884000
C       -4.303595000      0.174462000      1.583450000
H       -4.238512000     -0.245397000      2.591871000
H       -5.314444000     -0.028809000      1.207529000
H       -4.224029000      1.267437000      1.683671000
C       -1.785936000     -1.666882000      2.371195000
H       -0.862272000     -1.213984000      2.754711000
H       -1.612999000     -2.752038000      2.345318000
H       -2.574483000     -1.483998000      3.107732000
C       -0.427134000     -2.469897000     -0.374730000
H       -0.554622000     -3.262809000      0.367923000
H        0.729606000     -2.251704000     -0.256876000
H       -0.463854000     -2.895536000     -1.380962000
C       -1.626334000     -0.722256000     -2.703976000
H       -0.553635000     -0.512520000     -2.795742000
H       -2.161861000      0.004710000     -3.322773000
H       -1.796709000     -1.711590000     -3.153866000
C       -4.208535000      0.755122000     -1.453187000
H       -3.969487000      0.877186000     -2.514047000
H       -4.277897000      1.761584000     -1.016398000
H       -5.217505000      0.325043000     -1.395605000
P        0.319521000      1.723860000      0.200261000
P        2.888578000     -0.390169000     -0.002929000
C        3.810709000      0.022812000      1.533712000
H        4.892505000     -0.047820000      1.372729000
H        3.520488000     -0.678897000      2.321693000
H        3.564627000      1.032343000      1.870203000
C        3.718085000      0.684448000     -1.242839000
H        3.461171000      1.734106000     -1.078881000
H        3.373354000      0.401487000     -2.242171000
H        4.807298000      0.573575000     -1.196071000
C        3.656451000     -2.010060000     -0.415245000
H        3.300638000     -2.342830000     -1.395157000
H        3.361627000     -2.754974000      0.330236000
H        4.749804000     -1.940267000     -0.436565000
C       -1.247559000      2.264827000      0.976393000
H       -2.076203000      1.741416000      0.492288000
H       -1.245054000      1.999352000      2.037598000
H       -1.378421000      3.347537000      0.872310000
C        1.511699000      2.787350000      1.105393000
H        1.574767000      2.455126000      2.145734000
H        2.507636000      2.728237000      0.659883000
H        1.179007000      3.830900000      1.086208000
C        0.223671000      2.568128000     -1.427798000
H       -0.612392000      2.146946000     -1.993808000
H        0.067221000      3.645820000     -1.303661000
H        1.143344000      2.399624000     -1.994739000
52
TS3 E(RPBE1PBE) =  -1421.93395828
Rh      -0.715479000     -0.594901000     -0.110724000
C        3.339948000     -0.391254000     -0.536734000
C        2.266357000     -1.125738000     -0.963766000
C        1.366714000     -1.299297000      0.181803000
C        1.986789000     -0.606849000      1.320859000
C        3.164446000     -0.063313000      0.880005000
C        4.495205000      0.100624000     -1.346032000
H        4.489233000     -0.311733000     -2.359054000
H        5.456488000     -0.162591000     -0.887001000
H        4.485079000      1.196191000     -1.440265000
C        1.994698000     -1.673739000     -2.325300000
H        1.081434000     -1.243512000     -2.757082000
H        1.845998000     -2.761920000     -2.305404000
H        2.818361000     -1.470615000     -3.016178000
C        0.411378000     -2.357973000      0.296444000
H        0.441887000     -3.144752000     -0.456446000
H       -1.238208000     -2.086927000     -0.240010000
H        0.180362000     -2.738500000      1.291408000
C        1.408815000     -0.596430000      2.698005000
H        0.370744000     -0.241475000      2.689629000
H        1.980945000      0.044687000      3.375249000
H        1.394232000     -1.603017000      3.139198000
C        4.139482000      0.768689000      1.648998000
H        3.815399000      0.926565000      2.681767000
H        4.277059000      1.758465000      1.192605000
H        5.133873000      0.304500000      1.685530000
P       -0.234217000      1.673823000     -0.296645000
P       -2.942484000     -0.324569000      0.052868000
C       -3.930070000      0.161636000     -1.418130000
H       -4.998268000      0.196357000     -1.176206000
H       -3.765871000     -0.573767000     -2.211514000
H       -3.615069000      1.139044000     -1.789293000
C       -3.528448000      0.860485000      1.330137000
H       -3.155238000      1.867932000      1.135179000
H       -3.152302000      0.541816000      2.307227000
H       -4.623575000      0.886170000      1.361372000
C       -3.858123000     -1.826806000      0.576454000
H       -3.425286000     -2.205811000      1.507065000
H       -3.753230000     -2.599536000     -0.190804000
H       -4.921378000     -1.613130000      0.732711000
C        1.291101000      2.143230000     -1.194034000
H        2.146073000      1.650561000     -0.727476000
H        1.224964000      1.808945000     -2.233509000
H        1.429633000      3.229522000     -1.172256000
C       -1.428300000      2.771968000     -1.161616000
H       -1.566507000      2.414372000     -2.186345000
H       -2.400486000      2.783127000     -0.664765000
H       -1.040527000      3.795939000     -1.194732000
C        0.005187000      2.560246000      1.293398000
H        0.882322000      2.142654000      1.795191000
H        0.162339000      3.632288000      1.129931000
H       -0.864482000      2.417021000      1.940580000
52
eta2-Hydride E(RPBE1PBE) =  -1421.94443007
Rh      -0.609348000     -0.372643000     -0.034471000
C        3.293640000     -0.505576000     -0.491364000
C        2.228582000     -1.204111000     -1.015787000
C        1.277142000     -1.442169000      0.065411000
C        1.856019000     -0.841799000      1.272179000
C        3.059341000     -0.269519000      0.924817000
C        4.492628000      0.017822000     -1.216113000
H        4.482041000     -0.256440000     -2.275173000
H        5.430103000     -0.363656000     -0.789868000
H        4.554467000      1.114357000     -1.164869000
C        2.050239000     -1.709068000     -2.410610000
H        1.078714000     -1.413637000     -2.825919000
H        2.093599000     -2.806186000     -2.461335000
H        2.823701000     -1.325410000     -3.082970000
C        0.133669000     -2.330428000      0.059119000
H       -0.006755000     -2.966997000     -0.815023000
H       -0.753365000     -0.465569000     -1.531363000
H       -0.113171000     -2.845978000      0.991046000
C        1.165222000     -0.853930000      2.600683000
H        0.153459000     -0.416943000      2.539321000
H        1.713350000     -0.277138000      3.351770000
H        1.035703000     -1.872112000      2.992770000
C        3.972375000      0.541305000      1.788176000
H        3.628137000      0.572814000      2.826626000
H        4.053371000      1.581372000      1.440900000
H        4.994653000      0.140332000      1.796753000
P       -0.232909000      1.903658000     -0.252426000
P       -2.880635000     -0.510817000      0.036246000
C       -3.800129000     -0.080499000     -1.489014000
H       -4.881850000     -0.163374000     -1.336827000
H       -3.498366000     -0.757928000     -2.293404000
H       -3.555777000      0.941314000     -1.791904000
C       -3.695118000      0.553631000      1.292048000
H       -3.496146000      1.604894000      1.063487000
H       -3.279963000      0.332536000      2.280706000
H       -4.778552000      0.390262000      1.316543000
C       -3.588711000     -2.153576000      0.443884000
H       -3.209412000     -2.476826000      1.418250000
H       -3.263732000     -2.881063000     -0.305897000
H       -4.683910000     -2.128502000      0.474428000
C        1.312759000      2.349846000     -1.127424000
H        2.144132000      1.813100000     -0.660919000
H        1.244462000      2.024073000     -2.169669000
H        1.502170000      3.428565000     -1.096194000
C       -1.455006000      2.978673000     -1.100275000
H       -1.613069000      2.612155000     -2.119184000
H       -2.410928000      2.946307000     -0.569054000
H       -1.108960000      4.017305000     -1.145915000
C       -0.012571000      2.774236000      1.350996000
H        0.837354000      2.332536000      1.880340000
H        0.175237000      3.844247000      1.207157000
H       -0.907368000      2.648888000      1.968936000
52
TS4 E(RPBE1PBE) =  -1421.94137000
Rh      -0.597498000     -0.248422000     -0.355110000
C        3.048551000     -0.250791000     -0.414102000
C        2.035014000     -0.636247000     -1.297328000
C        1.144322000     -1.532099000     -0.576315000
C        1.630806000     -1.610113000      0.789643000
C        2.803163000     -0.850901000      0.857083000
C        4.173022000      0.692647000     -0.706628000
H        4.188186000      0.982627000     -1.762259000
H        5.153585000      0.253770000     -0.478197000
H        4.107353000      1.619818000     -0.117693000
C        1.955666000     -0.316913000     -2.759858000
H        1.047479000     -0.731563000     -3.207045000
H        2.810270000     -0.731229000     -3.311992000
H        1.945379000      0.761533000     -2.956816000
C       -0.063380000     -2.148975000     -1.066688000
H       -0.178279000     -2.275735000     -2.143582000
H       -1.157638000      0.205739000     -1.694494000
H       -0.450880000     -2.999883000     -0.504300000
C        1.086458000     -2.511903000      1.857904000
H        0.036427000     -2.764984000      1.678259000
H        1.138896000     -2.049243000      2.850384000
H        1.635171000     -3.463081000      1.925480000
C        3.674907000     -0.669747000      2.059648000
H        3.194324000     -1.046963000      2.968022000
H        3.924361000      0.385532000      2.233494000
H        4.632616000     -1.199460000      1.958393000
P       -0.049755000      1.936341000      0.284698000
P       -2.789948000     -0.412214000      0.062285000
C       -3.963676000      0.830212000     -0.594922000
H       -4.989125000      0.601127000     -0.285025000
H       -3.911106000      0.832983000     -1.687659000
H       -3.694805000      1.825450000     -0.233382000
C       -3.127398000     -0.369817000      1.862329000
H       -2.811525000      0.595631000      2.267868000
H       -2.553053000     -1.157893000      2.359184000
H       -4.192996000     -0.518280000      2.068827000
C       -3.597104000     -1.973883000     -0.452465000
H       -3.087779000     -2.821411000      0.015019000
H       -3.512730000     -2.079124000     -1.538132000
H       -4.654992000     -1.987915000     -0.167817000
C        0.857326000      2.858693000     -1.014928000
H        1.778558000      2.319029000     -1.247881000
H        0.249194000      2.911512000     -1.922892000
H        1.103967000      3.874387000     -0.685977000
C       -1.340511000      3.159147000      0.742518000
H       -2.005709000      3.321054000     -0.110564000
H       -1.933259000      2.781762000      1.581109000
H       -0.893040000      4.117673000      1.028124000
C        1.105976000      2.078429000      1.701933000
H        1.978629000      1.452206000      1.495888000
H        1.424202000      3.114209000      1.865250000
H        0.622421000      1.701401000      2.608655000
52
eta3-Hydride E(RPBE1PBE) =  -1421.94463352
Rh      -0.405370000     -0.135669000     -0.569940000
C        2.765890000     -0.403072000     -0.070387000
C        1.875332000     -0.698853000     -1.183908000
C        0.964670000     -1.728676000     -0.729497000
C        1.070811000     -1.761121000      0.702126000
C        2.277193000     -1.034706000      1.055723000
C        3.982277000      0.456119000     -0.186676000
H        4.637687000      0.123738000     -1.002678000
H        4.576412000      0.443243000      0.732091000
H        3.740647000      1.507454000     -0.396030000
C        2.221093000     -0.405719000     -2.614451000
H        1.414885000     -0.702748000     -3.291110000
H        3.130800000     -0.938388000     -2.929080000
H        2.404892000      0.661712000     -2.777324000
C       -0.233076000     -2.056638000     -1.456173000
H       -0.187550000     -2.057473000     -2.544200000
H       -1.024702000      0.589915000     -1.812750000
H       -0.871983000     -2.839249000     -1.051321000
C        0.370252000     -2.718396000      1.618728000
H       -0.560238000     -3.089298000      1.177474000
H        0.114834000     -2.254024000      2.578153000
H        0.990854000     -3.597528000      1.849964000
C        2.823262000     -0.997676000      2.445477000
H        2.113199000     -0.541431000      3.148987000
H        3.754085000     -0.426237000      2.507355000
H        3.030668000     -2.006344000      2.826770000
P        0.118371000      1.975820000      0.252579000
P       -2.546676000     -0.310321000      0.105680000
C       -3.806347000      0.840516000     -0.555072000
H       -4.789606000      0.632072000     -0.119861000
H       -3.859814000      0.719819000     -1.640976000
H       -3.529059000      1.873590000     -0.336373000
C       -2.751165000     -0.153462000      1.920286000
H       -2.423768000      0.835431000      2.251581000
H       -2.124859000     -0.902560000      2.413755000
H       -3.795052000     -0.305693000      2.215948000
C       -3.352150000     -1.924001000     -0.211332000
H       -2.783711000     -2.725988000      0.267531000
H       -3.381229000     -2.112696000     -1.287997000
H       -4.373574000     -1.926655000      0.184174000
C        1.047850000      2.957927000     -0.987047000
H        1.972079000      2.440395000     -1.251834000
H        0.441474000      3.050281000     -1.893138000
H        1.287220000      3.958252000     -0.609408000
C       -1.230468000      3.161114000      0.635993000
H       -1.836419000      3.317082000     -0.261017000
H       -1.874384000      2.774959000      1.430633000
H       -0.818891000      4.125235000      0.953839000
C        1.167621000      2.137481000      1.746781000
H        2.062190000      1.523392000      1.622125000
H        1.457387000      3.179390000      1.919724000
H        0.613496000      1.767957000      2.614982000
68
2Xyl E(RPBE1PBE) =  -3232.75258003
Au      -0.571489000      0.007398000     -0.160479000
P        1.612616000     -0.346196000     -0.650249000
C        4.748474000     -0.967175000     -0.023503000
C        5.278515000     -1.098497000     -1.318461000
C        4.185383000      0.340987000      0.414598000
C        4.800740000     -2.036241000      0.890860000
C        2.841717000      0.732959000      0.203532000
C        0.758034000      3.329311000     -0.701473000
C        5.392114000      0.078765000     -2.246933000
C        2.434860000      2.020250000      0.630185000
C        1.066353000      2.591175000      0.454443000
C        1.923304000     -2.120992000     -0.374171000
C        1.774205000      3.552107000     -1.786235000
C        1.857214000     -0.164125000     -2.446688000
C        0.141056000      2.487215000      1.514155000
C        0.487891000      1.728335000      2.763269000
C        4.304038000     -1.871785000      2.299105000
H        4.588666000      0.805713000     -2.108883000
H        2.840199000     -2.468403000     -0.849682000
H        1.935371000     -2.349043000      0.693085000
H        1.065397000     -2.632766000     -0.821564000
H        2.484769000      2.726716000     -1.867783000
H        2.860409000     -0.481239000     -2.737365000
H        1.682498000      0.867190000     -2.756960000
H        1.119351000     -0.804480000     -2.939165000
H        1.293449000      2.221405000      3.319644000
H        3.299321000     -1.437009000      2.331131000
C        5.313993000     -3.261012000      0.463132000
H        5.339642000     -4.096735000      1.157928000
C        5.779816000     -3.422146000     -0.838818000
H        6.162564000     -4.385812000     -1.163788000
C        5.771731000     -2.345193000     -1.717376000
H        6.164076000     -2.460728000     -2.724795000
C        5.071664000      1.210139000      1.055593000
H        6.096943000      0.884037000      1.206198000
C        4.665402000      2.466498000      1.481544000
H        5.366613000      3.133842000      1.973986000
C        3.355192000      2.863348000      1.261964000
H        3.020678000      3.847004000      1.579084000
C       -1.106847000      3.099665000      1.380071000
H       -1.831703000      2.998443000      2.182133000
C       -1.434543000      3.800224000      0.223136000
H       -2.415513000      4.257155000      0.125107000
C       -0.507633000      3.915033000     -0.805975000
H       -0.758637000      4.473145000     -1.704693000
N       -2.678132000      0.070723000      0.134227000
S       -3.584855000      0.481588000     -1.170118000
S       -3.319779000     -0.355792000      1.586391000
O       -4.838479000      1.123305000     -0.819990000
O       -2.680238000      1.092949000     -2.131971000
O       -4.764759000     -0.502609000      1.545184000
O       -2.685053000      0.406154000      2.649548000
C       -2.651130000     -2.081971000      1.779738000
C       -4.022531000     -1.148418000     -1.930420000
F       -2.799733000     -2.772719000      0.656400000
F       -3.335725000     -2.668915000      2.751285000
F       -1.363266000     -2.058228000      2.108867000
F       -4.797109000     -1.852690000     -1.119378000
F       -2.910904000     -1.834889000     -2.182574000
F       -4.663050000     -0.922577000     -3.069701000
H        4.952454000     -1.198049000      2.871225000
H        4.278256000     -2.833486000      2.817714000
H        6.333934000      0.611489000     -2.064561000
H        5.397168000     -0.241996000     -3.292479000
H        1.288379000      3.691835000     -2.756072000
H        2.362459000      4.455474000     -1.581025000
H       -0.382665000      1.641955000      3.416376000
H        0.837667000      0.716077000      2.528980000
162
TS5_Tripp E(RPBE1PBE) =  -5204.53710179
Au      -0.747013000      0.207627000      0.001486000
Rh       0.524940000      3.558408000      0.505440000
P        0.999908000      2.850200000      2.595564000
P       -1.663084000      3.922240000      0.878905000
P        1.125524000     -1.140982000     -0.227732000
C       -0.217228000      3.006224000      3.962156000
H       -1.042080000      2.307878000      3.837786000
H       -0.610570000      4.024907000      3.999053000
H        0.283068000      2.789158000      4.911840000
C        2.366107000      3.794698000      3.391243000
H        2.540459000      3.414961000      4.404205000
H        2.105318000      4.854843000      3.446392000
H        3.288813000      3.690818000      2.817491000
C        1.635144000      1.153069000      2.919468000
H        1.700759000      0.960244000      3.996190000
H        2.635870000      1.076182000      2.491491000
H        0.989230000      0.410896000      2.446343000
C        2.211354000      5.087886000      0.028693000
C        2.613854000      3.772925000     -0.433760000
C        1.742317000      3.382802000     -1.499185000
C        0.738761000      4.392068000     -1.611610000
C        1.057345000      5.461857000     -0.689172000
C        0.396768000      6.800053000     -0.648775000
H        0.473359000      7.257916000      0.342018000
H       -0.662511000      6.739948000     -0.913482000
H        0.867593000      7.487593000     -1.365084000
C       -0.184087000      4.521162000     -2.779931000
H        0.401862000      4.777234000     -3.674476000
H       -0.915075000      5.319574000     -2.640097000
H       -0.719356000      3.595398000     -2.991463000
C        1.942640000      2.293139000     -2.504865000
H        2.150089000      2.730473000     -3.492090000
H        1.055736000      1.662777000     -2.609991000
H        2.791670000      1.655736000     -2.252601000
C        3.934413000      3.153769000     -0.098818000
H        4.013447000      2.127146000     -0.459832000
H        4.131060000      3.146836000      0.976872000
H        4.747265000      3.725752000     -0.566706000
C        2.998794000      5.984446000      0.927998000
H        3.593592000      6.691706000      0.333119000
H        3.697514000      5.427496000      1.554948000
H        2.354044000      6.577122000      1.584475000
C       -2.662146000      4.190769000     -0.634761000
H       -3.725949000      4.257009000     -0.390385000
H       -2.502722000      3.377090000     -1.341442000
H       -2.345000000      5.121928000     -1.109179000
C       -2.016336000      5.511429000      1.745425000
H       -1.574740000      6.342574000      1.190848000
H       -1.580891000      5.501304000      2.748208000
H       -3.097476000      5.672836000      1.829770000
C       -2.767583000      2.820670000      1.849696000
H       -2.664302000      3.022757000      2.916526000
H       -2.533470000      1.772838000      1.662191000
H       -3.807048000      3.007661000      1.565473000
C        1.591400000     -2.613768000      0.801209000
C        0.602593000     -3.305046000      1.536916000
C        0.982274000     -4.318500000      2.429423000
H        0.202513000     -4.830538000      2.984730000
C        2.306731000     -4.684121000      2.592924000
H        2.581862000     -5.468583000      3.291799000
C        3.271130000     -4.064263000      1.812484000
H        4.306508000     -4.383909000      1.872346000
C        2.943243000     -3.046696000      0.912282000
C        4.073151000     -2.557471000      0.061004000
C        4.219791000     -3.072619000     -1.245869000
C        5.244894000     -2.572334000     -2.053151000
H        5.347790000     -2.935062000     -3.072414000
C        6.050285000     -1.208311000     -0.261219000
H        6.774476000     -0.496078000      0.124903000
C        5.035894000     -1.664782000      0.579437000
C       -0.880246000     -3.142430000      1.425953000
C       -1.591707000     -2.534794000      2.475164000
C       -2.982540000     -2.651093000      2.513680000
H       -3.521101000     -2.184518000      3.332207000
C       -2.965023000     -3.918383000      0.489378000
H       -3.508223000     -4.462175000     -0.279783000
C       -1.575219000     -3.843116000      0.414859000
C        1.204289000     -1.645256000     -1.980924000
H        0.903644000     -0.783468000     -2.580933000
H        0.530824000     -2.476652000     -2.189467000
H        2.230085000     -1.913356000     -2.234170000
C        2.520730000      0.019593000     -0.100537000
H        3.271455000     -0.167592000     -0.868755000
H        2.976610000     -0.063372000      0.880863000
H        2.093977000      1.020645000     -0.199230000
C       -3.688200000     -3.351282000      1.541216000
C        6.149235000     -1.618558000     -1.590740000
C       -0.835306000     -4.611484000     -0.666967000
H        0.146342000     -4.143848000     -0.794093000
C       -0.884859000     -1.794537000      3.594490000
H        0.175105000     -1.714039000      3.326534000
C        3.350925000     -4.218617000     -1.744975000
H        2.359260000     -4.109714000     -1.292055000
C        5.002850000     -1.193898000      2.025224000
H        3.982715000     -1.341926000      2.401171000
C       -1.421818000     -0.375481000      3.762004000
H       -0.871076000      0.143937000      4.552672000
H       -1.311482000      0.194220000      2.832726000
H       -2.482057000     -0.370867000      4.036836000
C       -0.977360000     -2.563741000      4.914224000
H       -2.020737000     -2.666108000      5.233637000
H       -0.554711000     -3.569333000      4.825616000
H       -0.434454000     -2.036128000      5.706639000
C       -0.593577000     -6.058621000     -0.225776000
H       -0.031887000     -6.605597000     -0.992013000
H       -0.025191000     -6.106084000      0.707557000
H       -1.546727000     -6.576662000     -0.068469000
C       -1.537374000     -4.588727000     -2.022663000
H       -0.881633000     -5.016953000     -2.788939000
H       -2.455014000     -5.187318000     -2.013704000
H       -1.802705000     -3.574000000     -2.328132000
C        3.927579000     -5.555321000     -1.263673000
H        3.994996000     -5.599423000     -0.173793000
H        3.294277000     -6.385368000     -1.596770000
H        4.932421000     -5.708899000     -1.673340000
C        3.173033000     -4.266357000     -3.261571000
H        4.099833000     -4.560668000     -3.765802000
H        2.414977000     -5.013903000     -3.517937000
H        2.854059000     -3.307638000     -3.681719000
C        5.948160000     -2.037242000      2.887540000
H        5.917730000     -1.700806000      3.929874000
H        5.689084000     -3.098651000      2.867685000
H        6.979378000     -1.937037000      2.530168000
C        5.358372000      0.284614000      2.193417000
H        4.784048000      0.927323000      1.521133000
H        5.158444000      0.601020000      3.222667000
H        6.420696000      0.467273000      2.000020000
C        7.198989000     -1.031608000     -2.509385000
H        7.104498000     -1.541887000     -3.476542000
C        6.939698000      0.460155000     -2.737120000
H        5.933729000      0.631912000     -3.135070000
H        7.028370000      1.020382000     -1.799170000
H        7.662820000      0.877233000     -3.446682000
C        8.616527000     -1.267176000     -1.987443000
H        8.814999000     -2.334078000     -1.842295000
H        9.356833000     -0.875990000     -2.693812000
H        8.775140000     -0.762474000     -1.027795000
C       -5.186518000     -3.570100000      1.616274000
H       -5.574695000     -3.464850000      0.595704000
C       -5.916442000     -2.565067000      2.500723000
H       -5.665757000     -2.707877000      3.558285000
H       -5.669406000     -1.535983000      2.226693000
H       -6.999243000     -2.696602000      2.403810000
C       -5.480468000     -5.002198000      2.076353000
H       -6.559297000     -5.194710000      2.086550000
H       -5.010016000     -5.740084000      1.418381000
H       -5.097665000     -5.165629000      3.090669000
N       -2.854200000      0.431307000     -1.195010000
S       -2.709112000      0.930026000     -2.733441000
S       -4.262009000      0.494847000     -0.375922000
O       -3.883330000      1.597517000     -3.280264000
O       -1.388695000      1.524059000     -2.902256000
O       -5.013428000      1.731558000     -0.544705000
O       -3.966262000      0.001192000      0.961012000
C       -5.352403000     -0.815158000     -1.106564000
C       -2.555468000     -0.647650000     -3.685917000
F       -5.816044000     -0.441436000     -2.291622000
F       -6.380099000     -0.997558000     -0.281729000
F       -4.689386000     -1.958332000     -1.233747000
F       -3.674234000     -1.357462000     -3.649780000
F       -1.559513000     -1.379290000     -3.195199000
F       -2.279897000     -0.337448000     -4.948924000
120
TS5_Xyl E(RPBE1PBE) =  -4654.74904208
Au      -0.302681000      0.134208000      0.032443000
P       -1.946392000     -1.154615000      0.987459000
C       -3.246058000     -2.867719000     -1.474360000
C       -3.582464000     -4.169403000     -1.052317000
C       -4.005601000     -1.718620000     -0.894765000
C       -2.338633000     -2.668251000     -2.526808000
C       -3.649048000     -0.980575000      0.263542000
C       -4.959496000      0.132737000      3.233119000
C       -4.590083000     -0.046260000      0.768250000
C       -4.464546000      0.709135000      2.049333000
C       -1.565424000     -2.934095000      1.102879000
C       -1.983198000     -0.737168000      2.763609000
C       -3.950452000      2.015244000      2.046017000
H       -2.408636000     -3.483058000      1.529348000
H       -1.291078000     -3.360552000      0.140772000
H       -0.715551000     -3.008764000      1.785645000
H       -2.746883000     -1.309648000      3.292946000
H       -2.116789000      0.329192000      2.934502000
H       -1.001563000     -1.024890000      3.145005000
C       -1.734685000     -3.782842000     -3.116288000
H       -1.034434000     -3.630171000     -3.933153000
C       -2.941678000     -5.257564000     -1.646990000
H       -3.183069000     -6.262700000     -1.310007000
C       -5.212965000     -1.454858000     -1.550271000
H       -5.452981000     -2.036984000     -2.435824000
C       -6.097209000     -0.493649000     -1.086612000
H       -7.025850000     -0.294844000     -1.613382000
C       -5.788439000      0.181805000      0.083007000
H       -6.485583000      0.904139000      0.498587000
C       -3.847805000      2.703486000      3.257320000
H       -3.428245000      3.706316000      3.260872000
C       -4.850005000      0.850973000      4.425719000
H       -5.213581000      0.404170000      5.347847000
N        0.187128000      2.179636000     -0.903673000
S       -0.120709000      3.486805000      0.033011000
S        0.074506000      2.285445000     -2.535830000
O       -1.016245000      4.440256000     -0.612456000
O       -0.385179000      3.009559000      1.382152000
O        0.455893000      0.976172000     -3.048218000
O        0.677991000      3.490926000     -3.084604000
C       -1.742565000      2.416711000     -2.972790000
C        1.482995000      4.399946000      0.218540000
F       -2.502031000      1.801081000     -2.072196000
F       -1.903379000      1.820051000     -4.150063000
F       -2.116023000      3.678623000     -3.075250000
F        2.045048000      4.668016000     -0.947716000
F        2.322924000      3.687889000      0.961463000
F        1.213069000      5.539354000      0.847768000
Rh       3.223219000     -1.007017000      0.479308000
C        4.165056000      0.201341000      2.141329000
C        4.942539000     -1.016000000      2.056444000
C        4.074465000     -2.091841000      2.334295000
C        2.760032000     -1.551556000      2.628566000
C        2.835610000     -0.125999000      2.572289000
C        4.754818000      1.574344000      2.125471000
H        5.206377000      1.804526000      3.100177000
H        3.998891000      2.335514000      1.928524000
H        5.544525000      1.674996000      1.374666000
C        6.421092000     -1.120855000      1.867061000
H        6.843165000     -0.203974000      1.449223000
H        6.693488000     -1.948017000      1.203351000
H        6.924657000     -1.296382000      2.828184000
C        4.494799000     -3.519218000      2.477129000
H        5.042233000     -3.666407000      3.418196000
H        5.158144000     -3.835111000      1.664995000
H        3.637857000     -4.196304000      2.497031000
C        1.645621000     -2.338017000      3.234007000
H        1.572329000     -3.343797000      2.814278000
H        0.688061000     -1.839441000      3.082717000
H        1.792353000     -2.447158000      4.317791000
P        2.480429000     -2.699794000     -0.774230000
P        3.981825000      0.170012000     -1.279392000
C        3.759811000      1.989306000     -1.262407000
H        4.243531000      2.448861000     -2.131349000
H        4.179266000      2.414362000     -0.350405000
H        2.692311000      2.204158000     -1.285519000
C        3.526773000     -0.141958000     -3.031661000
H        2.483948000      0.132830000     -3.198446000
H        3.678227000     -1.185427000     -3.313868000
H        4.157697000      0.484172000     -3.672084000
C        5.814949000      0.068560000     -1.430171000
H        6.120625000     -0.974770000     -1.554479000
H        6.278791000      0.456857000     -0.520448000
H        6.171760000      0.652931000     -2.286110000
C        1.764905000     -4.141177000      0.108568000
H        2.528973000     -4.622033000      0.723224000
H        0.946715000     -3.819003000      0.751187000
H        1.382901000     -4.871185000     -0.613773000
C        1.177869000     -2.449901000     -2.033318000
H        0.262674000     -2.176081000     -1.501390000
H        1.426719000     -1.631045000     -2.706291000
H        1.009852000     -3.365398000     -2.609089000
C        3.783061000     -3.598480000     -1.722016000
H        4.527067000     -3.973973000     -1.012050000
H        3.360547000     -4.444669000     -2.276197000
H        4.293952000     -2.934916000     -2.423311000
C        1.808735000      0.842722000      3.066148000
H        0.799647000      0.428079000      3.001827000
H        1.991000000      1.102163000      4.120469000
H        1.811393000      1.772605000      2.495185000
C       -3.519985000      2.653414000      0.761728000
H       -2.751821000      2.052175000      0.269903000
H       -4.358086000      2.736567000      0.060713000
H       -3.112721000      3.650484000      0.931390000
C       -2.033743000     -1.286849000     -3.022178000
H       -2.937344000     -0.784329000     -3.382920000
H       -1.617449000     -0.666381000     -2.220511000
H       -1.304654000     -1.311276000     -3.834819000
C       -4.630737000     -4.400951000     -0.000998000
H       -4.518593000     -3.726478000      0.853041000
H       -5.634944000     -4.224209000     -0.405025000
H       -4.594833000     -5.430624000      0.364564000
C       -5.577169000     -1.236775000      3.227070000
H       -5.896340000     -1.525387000      4.231896000
H       -6.450264000     -1.278289000      2.566344000
H       -4.876504000     -1.997266000      2.862748000
C       -4.282117000      2.121168000      4.443544000
H       -4.193799000      2.664122000      5.380710000
C       -2.019281000     -5.068384000     -2.671677000
H       -1.534294000     -5.924422000     -3.133224000
162
3a_Tripp E(RPBE1PBE) =  -5204.60112334
Au      -1.587869000     -0.095993000      0.311450000
Rh      -3.576377000     -1.072745000     -1.079000000
P       -4.788043000     -1.507799000      0.783710000
P       -2.263871000     -2.930509000     -0.988191000
P        0.609107000      0.613721000      0.668337000
C       -4.370150000     -2.850855000      1.955499000
H       -3.430348000     -2.638485000      2.464266000
H       -4.296396000     -3.808681000      1.434457000
H       -5.164182000     -2.918778000      2.706403000
C       -6.531381000     -1.971817000      0.436247000
H       -7.045092000     -2.218213000      1.371815000
H       -6.561590000     -2.838877000     -0.229403000
H       -7.058314000     -1.145710000     -0.043951000
C       -5.024685000     -0.114630000      1.948234000
H       -5.747525000     -0.380479000      2.727644000
H       -5.382478000      0.766009000      1.410748000
H       -4.064980000      0.127982000      2.407403000
C       -5.187115000     -0.647788000     -2.658388000
C       -4.872899000      0.557223000     -1.913416000
C       -3.516449000      0.915533000     -2.192764000
C       -2.956360000     -0.112416000     -3.015095000
C       -4.007247000     -1.060064000     -3.323718000
C       -3.927000000     -2.171219000     -4.316196000
H       -4.626074000     -2.976738000     -4.075342000
H       -2.923232000     -2.596162000     -4.381580000
H       -4.185998000     -1.800139000     -5.316738000
C       -1.623365000     -0.023534000     -3.680914000
H       -1.657535000      0.723014000     -4.485602000
H       -1.322332000     -0.971153000     -4.128018000
H       -0.838988000      0.279499000     -2.984539000
C       -2.872360000      2.228058000     -1.895287000
H       -3.104998000      2.939747000     -2.699120000
H       -1.785407000      2.142248000     -1.833885000
H       -3.229970000      2.659591000     -0.959515000
C       -5.861572000      1.438284000     -1.223913000
H       -5.376590000      2.070018000     -0.475192000
H       -6.650007000      0.866317000     -0.729076000
H       -6.347315000      2.102186000     -1.951039000
C       -6.545181000     -1.231434000     -2.876115000
H       -6.907557000     -0.968670000     -3.878735000
H       -7.272012000     -0.845226000     -2.159918000
H       -6.544655000     -2.323117000     -2.806751000
C       -0.879997000     -2.960814000     -2.185699000
H       -0.261077000     -3.847086000     -2.011647000
H       -0.268171000     -2.063740000     -2.078701000
H       -1.261563000     -2.998000000     -3.207574000
C       -3.166558000     -4.465678000     -1.438270000
H       -3.637967000     -4.336044000     -2.416264000
H       -3.951526000     -4.662735000     -0.702810000
H       -2.487068000     -5.324289000     -1.478203000
C       -1.360394000     -3.480532000      0.510397000
H       -2.022929000     -3.615002000      1.362950000
H       -0.605032000     -2.734374000      0.767439000
H       -0.867068000     -4.432971000      0.289816000
C        1.342388000      1.515659000      2.112954000
C        1.906796000      0.811510000      3.205833000
C        2.452098000      1.517567000      4.282932000
H        2.866559000      0.953319000      5.112886000
C        2.441073000      2.903542000      4.319176000
H        2.864261000      3.437335000      5.165027000
C        1.850285000      3.595676000      3.273329000
H        1.789181000      4.679301000      3.302801000
C        1.293603000      2.930112000      2.175066000
C        0.607631000      3.812077000      1.180702000
C        1.354894000      4.538962000      0.232330000
C        0.684494000      5.425940000     -0.612015000
H        1.252505000      5.988949000     -1.348806000
C       -1.411043000      4.898036000      0.413938000
H       -2.482886000      5.056743000      0.499887000
C       -0.785601000      4.006554000      1.287080000
C        1.881123000     -0.675189000      3.348858000
C        0.701286000     -1.286308000      3.819963000
C        0.668124000     -2.674983000      3.953650000
H       -0.243420000     -3.152196000      4.304114000
C        2.951425000     -2.833624000      3.252905000
H        3.825796000     -3.443670000      3.039675000
C        3.026263000     -1.449897000      3.081879000
C        1.614423000     -0.879046000      0.372418000
H        1.344332000     -1.201100000     -0.634680000
H        1.400880000     -1.681633000      1.073807000
H        2.676707000     -0.635124000      0.373674000
C        1.089308000      1.552649000     -0.824345000
H        2.137330000      1.849907000     -0.754568000
H        0.456368000      2.421028000     -0.992108000
H        0.990522000      0.858381000     -1.663391000
C        1.782403000     -3.466773000      3.670954000
C       -0.693839000      5.618212000     -0.542591000
C        4.322743000     -0.819250000      2.605028000
H        4.075165000      0.159679000      2.177304000
C       -0.485095000     -0.453088000      4.271920000
H       -0.411335000      0.527544000      3.790954000
C        2.862048000      4.389446000      0.112021000
H        3.142138000      3.450028000      0.602716000
C       -1.586043000      3.363167000      2.406884000
H       -1.019228000      2.499874000      2.770514000
C       -1.830665000     -1.044369000      3.872946000
H       -2.638819000     -0.362241000      4.157478000
H       -1.877029000     -1.189510000      2.787117000
H       -2.026434000     -2.003784000      4.364645000
C       -0.412410000     -0.229057000      5.784855000
H       -0.475600000     -1.182993000      6.321233000
H        0.526524000      0.255807000      6.069918000
H       -1.239339000      0.406728000      6.121354000
C        5.277432000     -0.588407000      3.780577000
H        6.207088000     -0.124256000      3.432934000
H        4.838468000      0.063148000      4.541081000
H        5.533369000     -1.540577000      4.259848000
C        5.033156000     -1.632263000      1.521220000
H        5.864240000     -1.050806000      1.113275000
H        5.449260000     -2.562894000      1.922939000
H        4.369562000     -1.891500000      0.691042000
C        3.583575000      5.527677000      0.840210000
H        3.332673000      5.555957000      1.904069000
H        4.669262000      5.409197000      0.752113000
H        3.313194000      6.496416000      0.404255000
C        3.345268000      4.322352000     -1.338454000
H        3.248415000      5.291197000     -1.840668000
H        4.402881000      4.043053000     -1.365578000
H        2.790030000      3.585230000     -1.925842000
C       -1.720201000      4.347072000      3.573125000
H       -2.248186000      3.880741000      4.412813000
H       -0.739920000      4.677833000      3.930258000
H       -2.284676000      5.235934000      3.267826000
C       -2.955773000      2.851329000      1.974050000
H       -2.862596000      2.103264000      1.177424000
H       -3.456551000      2.374148000      2.822817000
H       -3.609734000      3.657387000      1.622902000
C       -1.381982000      6.611062000     -1.455793000
H       -0.610757000      7.028550000     -2.115928000
C       -2.437552000      5.940176000     -2.334705000
H       -2.000224000      5.133247000     -2.931038000
H       -3.243642000      5.513519000     -1.727344000
H       -2.886652000      6.666637000     -3.021084000
C       -1.990211000      7.765821000     -0.657249000
H       -1.233345000      8.267706000     -0.045601000
H       -2.433779000      8.509407000     -1.328728000
H       -2.780139000      7.408356000      0.013249000
C        1.727010000     -4.972927000      3.815941000
H        2.732400000     -5.354852000      3.597121000
C        0.760440000     -5.588488000      2.802385000
H       -0.264607000     -5.243212000      2.979344000
H        1.036014000     -5.315202000      1.778659000
H        0.763177000     -6.681691000      2.876595000
C        1.364725000     -5.393176000      5.241153000
H        1.391132000     -6.483944000      5.340028000
H        2.062224000     -4.968477000      5.970430000
H        0.355401000     -5.060415000      5.508660000
N        3.761700000     -0.422998000     -2.063531000
S        5.026257000      0.545152000     -2.180788000
S        3.004261000     -1.114787000     -3.288446000
O        5.060828000      1.394601000     -3.367449000
O        5.231770000      1.149880000     -0.867836000
O        3.634118000     -1.014759000     -4.601893000
O        1.562829000     -0.874096000     -3.192016000
C        3.186515000     -2.884022000     -2.798418000
C        6.465194000     -0.597336000     -2.380099000
F        4.466565000     -3.241018000     -2.829131000
F        2.502253000     -3.641001000     -3.654413000
F        2.711361000     -3.096880000     -1.572246000
F        6.423875000     -1.202344000     -3.562454000
F        6.460574000     -1.524964000     -1.425683000
F        7.594978000      0.101787000     -2.292679000
120
3a_Xyl E(RPBE1PBE) =  -4654.80265508
Au      -0.980085000      0.451861000      0.174318000
Rh      -2.946791000     -1.236425000      0.046672000
P       -3.520833000     -0.445739000      2.078978000
P       -1.387585000     -2.699645000      0.832520000
P        0.936726000      1.698414000     -0.224079000
C       -2.375583000     -0.545947000      3.501493000
H       -1.440329000     -0.040299000      3.259920000
H       -2.165035000     -1.587327000      3.756444000
H       -2.837911000     -0.061675000      4.368127000
C       -5.004928000     -1.243629000      2.812289000
H       -5.176658000     -0.872099000      3.828576000
H       -4.865443000     -2.327909000      2.844232000
H       -5.887475000     -1.025552000      2.206531000
C       -4.009657000      1.320159000      2.169832000
H       -4.264494000      1.588529000      3.200906000
H       -4.877837000      1.503729000      1.534709000
H       -3.187179000      1.949055000      1.820690000
C       -4.941721000     -1.763934000     -0.944765000
C       -4.613310000     -0.372482000     -1.180459000
C       -3.426078000     -0.319434000     -1.977201000
C       -2.968300000     -1.661029000     -2.164994000
C       -3.931190000     -2.552543000     -1.546014000
C       -3.980231000     -4.040062000     -1.667810000
H       -4.292939000     -4.514910000     -0.733103000
H       -3.018351000     -4.463446000     -1.961928000
H       -4.707966000     -4.327869000     -2.437875000
C       -1.866043000     -2.051835000     -3.094858000
H       -2.178958000     -1.884898000     -4.134183000
H       -1.606697000     -3.107283000     -2.999066000
H       -0.956162000     -1.471319000     -2.924740000
C       -2.873545000      0.892264000     -2.653265000
H       -3.379290000      1.053445000     -3.616228000
H       -1.804652000      0.787867000     -2.853665000
H       -3.015963000      1.790868000     -2.050514000
C       -5.520312000      0.783430000     -0.918274000
H       -4.962330000      1.714622000     -0.792594000
H       -6.136224000      0.627424000     -0.028861000
H       -6.204382000      0.921608000     -1.766114000
C       -6.207434000     -2.288674000     -0.351815000
H       -6.913636000     -2.566235000     -1.145975000
H       -6.703341000     -1.544034000      0.274486000
H       -6.032245000     -3.181045000      0.255997000
C       -0.532700000     -3.655208000     -0.468307000
H        0.234706000     -4.287580000     -0.011125000
H       -0.047957000     -2.964728000     -1.160135000
H       -1.239309000     -4.280656000     -1.015238000
C       -2.107980000     -4.040865000      1.859786000
H       -2.949790000     -4.489490000      1.324118000
H       -2.477729000     -3.637691000      2.806665000
H       -1.361253000     -4.814206000      2.071628000
C        0.076582000     -2.205881000      1.819039000
H       -0.186987000     -1.605779000      2.688067000
H        0.738487000     -1.620992000      1.176783000
H        0.609940000     -3.105806000      2.141620000
C        1.206502000      3.393970000      0.465363000
C        1.711663000      3.547768000      1.780743000
C        2.010061000      4.824648000      2.266422000
H        2.410290000      4.912641000      3.272677000
C        1.778257000      5.960613000      1.504217000
H        2.013046000      6.945559000      1.897030000
C        1.207672000      5.820566000      0.248232000
H        0.972031000      6.698263000     -0.347253000
C        0.908510000      4.559607000     -0.279262000
C        0.234119000      4.556643000     -1.608502000
C        0.978253000      4.851347000     -2.766920000
C        0.330710000      4.851133000     -4.003082000
H        0.906434000      5.055396000     -4.902369000
C       -1.767468000      4.340651000     -2.939557000
H       -2.837866000      4.162417000     -3.004559000
C       -1.151358000      4.322951000     -1.684395000
C        1.859903000      2.440171000      2.773198000
C        0.709316000      2.028129000      3.477141000
C        0.835092000      1.047042000      4.462708000
H       -0.047972000      0.734970000      5.014616000
C        3.205966000      0.917745000      4.078232000
H        4.177095000      0.485936000      4.308092000
C        3.120558000      1.908521000      3.094795000
C        2.413159000      0.726507000      0.216294000
H        2.346450000     -0.203868000     -0.349708000
H        2.427558000      0.477360000      1.272737000
H        3.327424000      1.256369000     -0.062348000
C        1.161159000      1.746031000     -2.039811000
H        2.072980000      2.280730000     -2.318017000
H        0.302709000      2.175898000     -2.552339000
H        1.260090000      0.696729000     -2.337158000
C        2.073895000      0.483300000      4.754598000
H        2.156348000     -0.284770000      5.518898000
C       -1.032979000      4.590132000     -4.093079000
H       -1.525339000      4.592867000     -5.061748000
C        4.377542000      2.343168000      2.394315000
H        4.173832000      2.995432000      1.543225000
H        5.036877000      2.887437000      3.080574000
H        4.934543000      1.472011000      2.032801000
C       -0.628340000      2.651330000      3.198287000
H       -0.993419000      2.363491000      2.203959000
H       -1.368096000      2.329603000      3.935059000
H       -0.574368000      3.744832000      3.219314000
C        2.452722000      5.131271000     -2.693089000
H        2.902931000      5.101052000     -3.688861000
H        2.653231000      6.120926000     -2.266747000
H        2.972835000      4.406295000     -2.058267000
C       -1.972777000      4.047984000     -0.456261000
H       -3.035594000      4.205423000     -0.660569000
H       -1.850519000      3.006984000     -0.123232000
H       -1.682867000      4.690906000      0.380330000
N        2.719768000     -2.517900000     -0.685430000
S        2.717951000     -2.517629000     -2.278799000
S        3.596794000     -3.510354000      0.223201000
O        2.968517000     -3.809308000     -2.910718000
O        1.565197000     -1.728028000     -2.713894000
O        4.760086000     -4.117392000     -0.418827000
O        2.743228000     -4.357825000      1.054731000
C        4.284876000     -2.262374000      1.398499000
C        4.160576000     -1.463074000     -2.763841000
F        4.900086000     -1.282031000      0.741658000
F        5.165756000     -2.866758000      2.191920000
F        3.320867000     -1.740445000      2.152281000
F        5.277897000     -1.882165000     -2.182423000
F        3.944467000     -0.196907000     -2.411678000
F        4.312138000     -1.516777000     -4.085005000
162
TS6_Tripp E(RPBE1PBE) =  -5204.54087319
Au       0.140946000     -0.322396000      0.256355000
P        1.808059000      0.939132000     -0.702610000
C        0.738342000      3.320735000      1.204039000
C        0.200400000      2.678737000      2.339724000
C        2.208614000      3.194828000      0.934547000
C       -0.035252000      4.266809000      0.497192000
C        2.857613000      2.167590000      0.201866000
C        5.611408000      0.056775000      0.062224000
C        1.054616000      1.775408000      3.213252000
C        4.271876000      2.189952000      0.114994000
C        5.132942000      1.202696000     -0.606977000
C        2.805475000     -0.341296000     -1.538240000
C        5.214056000     -0.239138000      1.498703000
C        1.226499000      1.905948000     -2.134906000
C        5.546391000      1.482699000     -1.921192000
C        5.073529000      2.723562000     -2.657124000
C        0.530168000      5.069131000     -0.663395000
H        3.503585000      0.070155000     -2.266720000
H        3.341621000     -0.954877000     -0.816182000
H        2.069986000     -0.971192000     -2.048855000
H        4.209665000      0.175530000      1.653155000
H        2.080954000      2.344378000     -2.657638000
H        0.557065000      2.698193000     -1.810971000
H        0.690282000      1.234731000     -2.811983000
H        1.445705000      4.570011000     -1.000783000
C       -1.341914000      4.522722000      0.917756000
H       -1.937248000      5.249724000      0.371183000
C       -1.902089000      3.882010000      2.021878000
C       -1.112500000      2.968176000      2.717909000
H       -1.533085000      2.480826000      3.593333000
C        2.970925000      4.207408000      1.529397000
H        2.450070000      4.975347000      2.092591000
C        4.351881000      4.239084000      1.423454000
H        4.924050000      5.036836000      1.887635000
C        4.988247000      3.227940000      0.723597000
H        6.069844000      3.225932000      0.628173000
C        6.414350000      0.592477000     -2.559693000
H        6.732106000      0.796098000     -3.579842000
C        6.882307000     -0.556739000     -1.929605000
C        6.473417000     -0.802550000     -0.616964000
H        6.834043000     -1.694863000     -0.113856000
N        0.114184000     -2.679169000      0.756987000
S        0.180196000     -3.608700000     -0.573134000
S        0.036105000     -3.286004000      2.262284000
O       -0.699894000     -4.768204000     -0.548172000
O        0.159145000     -2.701372000     -1.714660000
O       -0.081942000     -4.736534000      2.331816000
O       -0.840780000     -2.448807000      3.068411000
C        1.731697000     -2.902147000      2.909592000
C        1.891656000     -4.322529000     -0.630711000
F        2.617683000     -3.762294000      2.422830000
F        1.711824000     -3.002438000      4.234077000
F        2.099568000     -1.667056000      2.577190000
F        2.797410000     -3.374615000     -0.395336000
F        2.091751000     -4.813275000     -1.849247000
F        2.036356000     -5.293864000      0.257926000
H        1.857616000      1.368831000      2.586690000
H        4.233399000      3.143753000     -2.092702000
Rh      -4.720877000     -0.521040000     -0.987714000
C       -3.045753000     -1.999482000     -1.421648000
C       -3.229055000     -1.915691000     -0.009442000
C       -2.792777000     -0.597640000      0.440387000
C       -2.431386000      0.146685000     -0.710989000
C       -2.641847000     -0.710659000     -1.872764000
C       -3.164958000     -3.229790000     -2.260925000
H       -2.192695000     -3.718979000     -2.389809000
H       -3.556997000     -2.995072000     -3.255300000
H       -3.839610000     -3.957544000     -1.800148000
C       -3.480602000     -3.090587000      0.884737000
H       -4.377236000     -3.648253000      0.594915000
H       -3.591318000     -2.782691000      1.926683000
H       -2.641373000     -3.793725000      0.838737000
C       -2.861658000     -0.102653000      1.854130000
H       -2.311280000     -0.762077000      2.530638000
H       -3.890886000     -0.044215000      2.218829000
H       -2.430914000      0.898003000      1.929564000
C       -2.122381000      1.615338000     -0.788151000
H       -1.771337000      1.992901000      0.172481000
H       -2.994980000      2.210100000     -1.075504000
H       -1.340832000      1.812548000     -1.523420000
C       -2.104923000     -0.424037000     -3.237880000
H       -2.088884000      0.645034000     -3.460436000
H       -2.685742000     -0.921588000     -4.019892000
H       -1.074126000     -0.796846000     -3.310774000
P       -5.763447000      0.867758000     -2.386283000
P       -6.584497000     -0.996348000      0.151697000
C       -7.508456000     -2.457942000     -0.479272000
H       -8.376201000     -2.694210000      0.147620000
H       -6.833544000     -3.318906000     -0.503388000
H       -7.841613000     -2.263444000     -1.503222000
C       -7.961875000      0.207229000      0.372567000
H       -8.358945000      0.553520000     -0.584061000
H       -7.594504000      1.073982000      0.930304000
H       -8.776753000     -0.256753000      0.939062000
C       -6.375320000     -1.458936000      1.918299000
H       -5.991058000     -0.601715000      2.479079000
H       -5.669999000     -2.284512000      2.019742000
H       -7.337347000     -1.756850000      2.349634000
C       -4.795483000      1.455776000     -3.832220000
H       -3.902673000      1.984928000     -3.489562000
H       -4.483488000      0.607034000     -4.445717000
H       -5.398965000      2.136576000     -4.442938000
C       -7.262263000      0.270509000     -3.270718000
H       -6.980279000     -0.599850000     -3.871164000
H       -8.041381000     -0.041508000     -2.572027000
H       -7.666223000      1.047697000     -3.929424000
C       -6.313908000      2.505847000     -1.744931000
H       -5.428910000      3.062216000     -1.420339000
H       -6.830326000      3.083803000     -2.520111000
H       -6.972540000      2.390187000     -0.882437000
C       -0.431928000      5.156910000     -1.850927000
H       -1.289389000      5.799192000     -1.623441000
H        0.078984000      5.591597000     -2.716583000
H       -0.824948000      4.178310000     -2.144208000
C        0.914304000      6.482122000     -0.213249000
H        0.036666000      7.016158000      0.168190000
H        1.668838000      6.465814000      0.577797000
H        1.318925000      7.055375000     -1.054914000
C        6.177899000      3.782529000     -2.694151000
H        7.056169000      3.408529000     -3.232781000
H        5.829343000      4.687924000     -3.203615000
H        6.496757000      4.061664000     -1.684976000
C        4.573656000      2.417113000     -4.069379000
H        4.125923000      3.313055000     -4.513062000
H        5.388102000      2.099574000     -4.728871000
H        3.817241000      1.625231000     -4.068457000
C        6.161523000      0.457931000      2.480595000
H        7.184576000      0.085928000      2.352230000
H        6.175314000      1.541300000      2.336129000
H        5.855588000      0.258297000      3.513744000
C        5.154527000     -1.731110000      1.818099000
H        4.733859000     -1.879666000      2.816467000
H        4.536575000     -2.281458000      1.104064000
H        6.152803000     -2.182222000      1.819899000
C        1.703088000      2.586045000      4.340242000
H        2.320145000      3.401597000      3.953281000
H        0.934910000      3.021762000      4.989518000
H        2.340372000      1.940943000      4.955553000
C        0.286233000      0.594850000      3.795874000
H        0.968954000     -0.067768000      4.335498000
H       -0.482403000      0.915550000      4.507440000
H       -0.200850000      0.007399000      3.013494000
C       -3.325069000      4.164373000      2.456871000
H       -3.510709000      3.565351000      3.357824000
C       -4.334830000      3.730679000      1.390987000
H       -4.195568000      4.301419000      0.465687000
H       -4.235981000      2.667747000      1.150135000
H       -5.359356000      3.905815000      1.738649000
C       -3.517179000      5.637009000      2.822108000
H       -2.816541000      5.947990000      3.603976000
H       -3.357446000      6.283542000      1.951808000
H       -4.535085000      5.814832000      3.185991000
C        7.799769000     -1.520782000     -2.650983000
H        7.983527000     -1.104801000     -3.649978000
C        9.147720000     -1.654925000     -1.941024000
H        9.817063000     -2.313841000     -2.504991000
H        9.638964000     -0.682409000     -1.832501000
H        9.025637000     -2.083086000     -0.939755000
C        7.135534000     -2.888090000     -2.825027000
H        7.782257000     -3.563367000     -3.396065000
H        6.939148000     -3.355771000     -1.853559000
H        6.180690000     -2.801536000     -3.354078000
120
TS6_Xyl E(RPBE1PBE) =  -4654.73176188
Au       0.819440000     -0.278481000     -0.278363000
P        2.501349000      1.234042000     -0.661595000
C        2.415965000      4.572412000     -1.026970000
C        1.177022000      4.975678000     -1.553375000
C        2.504988000      3.950914000      0.328991000
C        3.609184000      4.838360000     -1.723886000
C        2.709593000      2.575783000      0.595255000
C        2.487533000     -0.110130000      2.882986000
C       -0.094757000      4.716261000     -0.801556000
C        2.988616000      2.178900000      1.928453000
C        3.399514000      0.792716000      2.307493000
C        4.136359000      0.486763000     -0.999599000
C        1.054007000      0.253115000      3.131217000
C        2.126439000      1.921315000     -2.312792000
C        4.764595000      0.452113000      2.197399000
C        5.787427000      1.459695000      1.751950000
C        4.943483000      4.450519000     -1.153626000
H       -0.968799000      4.963069000     -1.410159000
H        4.895759000      1.255615000     -1.161296000
H        4.441995000     -0.181011000     -0.195125000
H        4.023236000     -0.091583000     -1.919725000
H        0.414742000     -0.101812000      2.314869000
H        2.927488000      2.552593000     -2.700745000
H        1.185423000      2.469540000     -2.319898000
H        2.015680000      1.044186000     -2.958650000
H        6.034957000      2.142599000      2.574320000
H        5.042748000      3.362929000     -1.069057000
C        3.538234000      5.463907000     -2.971126000
H        4.458015000      5.663592000     -3.515291000
C        2.312739000      5.832927000     -3.515131000
H        2.271577000      6.313746000     -4.488690000
C        1.141385000      5.595047000     -2.804791000
H        0.181331000      5.890176000     -3.220984000
C        2.478683000      4.862076000      1.392828000
H        2.312996000      5.911632000      1.165496000
C        2.689055000      4.457945000      2.702153000
H        2.664514000      5.180981000      3.512260000
C        2.974641000      3.123571000      2.956646000
H        3.197513000      2.792187000      3.967104000
C        5.175569000     -0.829684000      2.567421000
H        6.224918000     -1.097234000      2.470046000
C        4.263110000     -1.751461000      3.070917000
H        4.591053000     -2.750539000      3.344689000
C        2.935538000     -1.384567000      3.243857000
H        2.222754000     -2.091636000      3.657678000
N        0.782073000     -2.649596000     -0.626378000
S        0.861941000     -3.141488000     -2.166150000
S        0.450019000     -3.584335000      0.654576000
O        0.231522000     -4.425559000     -2.443790000
O        0.570930000     -1.988424000     -3.011502000
O       -0.451244000     -4.698802000      0.393579000
O        0.180970000     -2.677909000      1.762793000
C        2.073939000     -4.373928000      1.106732000
C        2.669518000     -3.432337000     -2.447320000
F        2.212614000     -5.530335000      0.470704000
F        2.090163000     -4.597653000      2.416624000
F        3.089297000     -3.577283000      0.789378000
F        3.052430000     -4.568794000     -1.877437000
F        3.394886000     -2.434470000     -1.949948000
F        2.882693000     -3.510379000     -3.756391000
H        5.084383000      4.857398000     -0.146536000
H        5.757326000      4.811808000     -1.787398000
H       -0.167766000      3.666671000     -0.506235000
H       -0.146342000      5.304633000      0.121819000
H        0.694289000     -0.223812000      4.047472000
H        0.912926000      1.331389000      3.223622000
H        6.712291000      0.966072000      1.441466000
H        5.433157000      2.081800000      0.926901000
Rh      -4.052447000      0.244651000      0.329376000
C       -2.398661000     -0.370322000      1.726003000
C       -1.817884000      0.626464000      0.861120000
C       -1.684442000      0.079452000     -0.467332000
C       -2.406495000     -1.188686000     -0.427888000
C       -2.740903000     -1.500712000      0.922837000
C       -2.427774000     -0.363130000      3.220715000
H       -1.631872000     -1.002047000      3.623163000
H       -3.378337000     -0.747278000      3.603340000
H       -2.285786000      0.640194000      3.628517000
C       -1.311817000      1.972633000      1.285709000
H       -1.352262000      2.092177000      2.370363000
H       -1.887534000      2.786414000      0.833843000
H       -0.267420000      2.099980000      0.988534000
C       -1.519508000      0.905859000     -1.730136000
H       -0.956376000      0.365344000     -2.497929000
H       -0.972332000      1.827406000     -1.513141000
H       -2.481140000      1.193524000     -2.167450000
C       -2.489979000     -2.163511000     -1.560212000
H       -2.148335000     -1.719248000     -2.497358000
H       -3.502038000     -2.544913000     -1.713090000
H       -1.861242000     -3.036505000     -1.358240000
C       -3.221781000     -2.820436000      1.428440000
H       -3.769226000     -3.366443000      0.654699000
H       -3.887838000     -2.698263000      2.287807000
H       -2.379917000     -3.449954000      1.740433000
P       -5.650545000     -0.252444000     -1.153703000
P       -5.075943000      2.011625000      1.245788000
C       -6.850227000      1.973531000      1.732292000
H       -7.077172000      2.839228000      2.363921000
H       -7.057979000      1.058174000      2.293821000
H       -7.500584000      2.005254000      0.858532000
C       -5.011928000      3.578243000      0.281657000
H       -5.512711000      3.433624000     -0.680375000
H       -3.966400000      3.836552000      0.084077000
H       -5.490415000      4.406010000      0.817289000
C       -4.379635000      2.573270000      2.852417000
H       -3.314304000      2.785588000      2.759099000
H       -4.516556000      1.788023000      3.601059000
H       -4.894360000      3.479494000      3.190425000
C       -6.275966000     -1.980933000     -1.070208000
H       -5.444643000     -2.689641000     -1.060420000
H       -6.833364000     -2.105763000     -0.136804000
H       -6.933866000     -2.209787000     -1.916354000
C       -7.257918000      0.622712000     -1.317186000
H       -7.890697000      0.414140000     -0.451583000
H       -7.102972000      1.702087000     -1.399715000
H       -7.774027000      0.270568000     -2.216865000
C       -5.080670000     -0.130264000     -2.900529000
H       -4.153909000     -0.688204000     -3.046899000
H       -5.842928000     -0.516007000     -3.586893000
H       -4.890974000      0.921274000     -3.138543000
162
CpAu_Tripp E(RPBE1PBE) =  -5204.55953523
Au       0.579302000     -0.892547000     -0.055817000
P       -1.698045000     -1.103626000     -0.516893000
C       -0.727462000     -3.528099000      1.300312000
C       -0.239480000     -2.922502000      2.475556000
C       -2.181432000     -3.437303000      0.964222000
C        0.109490000     -4.354145000      0.530606000
C       -2.779324000     -2.435523000      0.168548000
C       -5.535872000     -0.384068000     -0.221903000
C       -1.100236000     -1.989528000      3.306626000
C       -4.178186000     -2.495165000     -0.068456000
C       -4.950138000     -1.493264000     -0.870965000
C       -2.429099000      0.502876000     -0.090035000
C       -5.449305000     -0.209540000      1.285572000
C       -1.858864000     -1.171895000     -2.334097000
C       -5.149009000     -1.688975000     -2.252534000
C       -4.673464000     -2.955393000     -2.946743000
C       -0.369790000     -4.977117000     -0.767603000
H       -3.419051000      0.634006000     -0.524909000
H       -2.466801000      0.622847000      0.993115000
H       -1.753661000      1.261998000     -0.489292000
H       -4.532433000     -0.707609000      1.622731000
H       -2.868113000     -0.902074000     -2.646525000
H       -1.600372000     -2.167399000     -2.701764000
H       -1.148026000     -0.451084000     -2.749402000
H       -1.398690000     -4.642355000     -0.935447000
C        1.413403000     -4.601185000      0.972332000
H        2.051334000     -5.247342000      0.375532000
C        1.900772000     -4.058004000      2.159556000
C        1.063275000     -3.204867000      2.882112000
H        1.443248000     -2.750570000      3.795250000
C       -2.967350000     -4.463739000      1.504008000
H       -2.483800000     -5.221245000      2.113943000
C       -4.330765000     -4.522404000      1.266640000
H       -4.929676000     -5.324399000      1.688376000
C       -4.923403000     -3.541045000      0.483946000
H       -5.991408000     -3.570835000      0.291853000
C       -5.836316000     -0.710997000     -2.977999000
H       -5.965588000     -0.834319000     -4.050151000
C       -6.347951000      0.433458000     -2.371359000
C       -6.215365000      0.561288000     -0.988558000
H       -6.631424000      1.436073000     -0.497768000
N       -1.062048000      3.277802000      1.056328000
S       -1.052434000      4.094236000     -0.313254000
S       -0.931995000      3.918581000      2.519697000
O       -0.271612000      5.327273000     -0.315411000
O       -0.849874000      3.131849000     -1.395520000
O       -1.013691000      5.374619000      2.604793000
O        0.106439000      3.227665000      3.280244000
C       -2.505728000      3.308776000      3.262033000
C       -2.805949000      4.630559000     -0.549702000
F       -3.553264000      3.799468000      2.605956000
F       -2.569493000      3.704693000      4.530762000
F       -2.559667000      1.977452000      3.228483000
F       -3.619986000      3.575416000     -0.513043000
F       -2.928506000      5.218726000     -1.737415000
F       -3.171210000      5.489007000      0.396012000
H       -2.031459000     -1.818436000      2.755535000
H       -3.810745000     -3.333262000     -2.385475000
Rh       4.794930000      0.892682000     -0.981264000
C        2.746268000      1.405761000     -1.603739000
C        2.607374000      1.159335000     -0.218851000
C        2.655688000     -0.302798000      0.046440000
C        3.231479000     -0.823298000     -1.223815000
C        3.132201000      0.156188000     -2.235571000
C        2.389770000      2.656329000     -2.336594000
H        1.355533000      2.607513000     -2.697966000
H        3.046662000      2.813899000     -3.196935000
H        2.457218000      3.534157000     -1.688787000
C        2.154003000      2.136421000      0.810202000
H        2.244386000      3.168861000      0.471438000
H        2.717411000      2.023644000      1.741379000
H        1.100428000      1.963033000      1.047786000
C        3.269178000     -0.780188000      1.360129000
H        2.713701000     -0.389128000      2.217617000
H        4.316547000     -0.469874000      1.465584000
H        3.231340000     -1.869798000      1.423888000
C        3.537049000     -2.273494000     -1.418309000
H        2.717152000     -2.873553000     -1.012334000
H        4.444687000     -2.575028000     -0.887448000
H        3.655114000     -2.533726000     -2.473068000
C        3.221507000     -0.058933000     -3.709914000
H        3.812320000     -0.945324000     -3.953374000
H        3.676732000      0.799174000     -4.212581000
H        2.218227000     -0.197610000     -4.136173000
P        6.703039000     -0.263243000     -1.376271000
P        5.864295000      2.716682000     -0.175127000
C        6.845416000      3.672979000     -1.395738000
H        7.341322000      4.519194000     -0.907709000
H        6.162902000      4.053158000     -2.162219000
H        7.595019000      3.049196000     -1.883515000
C        7.038865000      2.461644000      1.214194000
H        7.829457000      1.761775000      0.935755000
H        6.491138000      2.036567000      2.061419000
H        7.493268000      3.409508000      1.522780000
C        4.849264000      4.075780000      0.518325000
H        4.313324000      3.741391000      1.408826000
H        4.123337000      4.419531000     -0.222897000
H        5.500256000      4.913171000      0.791292000
C        6.634898000     -1.422682000     -2.796937000
H        5.800570000     -2.116393000     -2.690775000
H        6.497155000     -0.848225000     -3.717538000
H        7.567257000     -1.993386000     -2.869448000
C        8.324293000      0.516803000     -1.742072000
H        8.261172000      1.058856000     -2.690074000
H        8.629277000      1.212649000     -0.958454000
H        9.088567000     -0.262065000     -1.835255000
C        7.142121000     -1.368532000      0.022981000
H        6.292444000     -2.007664000      0.278400000
H        8.002311000     -1.998972000     -0.227592000
H        7.384763000     -0.762517000      0.900954000
C        0.465873000     -4.498588000     -1.956024000
H        1.500713000     -4.851648000     -1.883540000
H        0.049469000     -4.878186000     -2.896092000
H        0.488794000     -3.404203000     -2.005685000
C       -0.392521000     -6.503532000     -0.685816000
H        0.612508000     -6.906756000     -0.518017000
H       -1.032684000     -6.846590000      0.133748000
H       -0.774389000     -6.934334000     -1.618103000
C       -5.767069000     -4.028178000     -2.894337000
H       -6.665717000     -3.683947000     -3.418802000
H       -5.424111000     -4.948968000     -3.379515000
H       -6.049834000     -4.272642000     -1.867289000
C       -4.238424000     -2.748063000     -4.397318000
H       -3.761611000     -3.659619000     -4.772825000
H       -5.094182000     -2.541444000     -5.049058000
H       -3.526830000     -1.924551000     -4.507066000
C       -6.633460000     -0.898053000      1.972558000
H       -7.578739000     -0.456503000      1.636774000
H       -6.666124000     -1.969056000      1.757179000
H       -6.569213000     -0.773460000      3.059334000
C       -5.380491000      1.249692000      1.732799000
H       -5.133777000      1.298479000      2.797382000
H       -4.624842000      1.816255000      1.185102000
H       -6.342907000      1.757019000      1.602103000
C       -1.468939000     -2.628674000      4.646231000
H       -1.995347000     -3.578165000      4.502016000
H       -0.573093000     -2.828371000      5.245276000
H       -2.119092000     -1.963700000      5.225539000
C       -0.432107000     -0.628527000      3.506680000
H       -1.100424000      0.051162000      4.043802000
H        0.491603000     -0.714961000      4.089579000
H       -0.179346000     -0.171731000      2.542497000
C        3.272146000     -4.390490000      2.714287000
H        3.647939000     -3.477922000      3.197550000
C        4.286483000     -4.810406000      1.656154000
H        4.020438000     -5.770728000      1.199902000
H        4.367047000     -4.068636000      0.855489000
H        5.276079000     -4.929560000      2.109585000
C        3.148006000     -5.469180000      3.795440000
H        2.462666000     -5.159732000      4.590982000
H        2.763591000     -6.401055000      3.364574000
H        4.122962000     -5.681486000      4.248367000
C       -6.992975000      1.530470000     -3.190670000
H       -7.058299000      1.168061000     -4.224789000
C       -8.408753000      1.855248000     -2.714113000
H       -8.868581000      2.609037000     -3.362439000
H       -9.046215000      0.964979000     -2.721958000
H       -8.403475000      2.256198000     -1.694455000
C       -6.110790000      2.782709000     -3.184900000
H       -6.551063000      3.572063000     -3.804358000
H       -5.993125000      3.176802000     -2.169219000
H       -5.109754000      2.563760000     -3.571235000
120
CpAu_Xyl E(RPBE1PBE) =  -4654.75575544
Rh       4.263287000     -0.429617000     -0.255226000
C        2.633707000     -1.242018000     -1.513296000
C        2.151844000      0.039577000     -1.162230000
C        1.706410000      0.043767000      0.254057000
C        2.310084000     -1.210273000      0.774697000
C        2.730312000     -2.027844000     -0.297094000
C        2.850086000     -1.788840000     -2.886568000
H        1.999433000     -2.409822000     -3.195560000
H        3.746042000     -2.415560000     -2.928316000
H        2.962078000     -0.989747000     -3.624037000
C        1.802493000      1.138749000     -2.109760000
H        2.247017000      0.993336000     -3.095228000
H        2.110525000      2.114728000     -1.724598000
H        0.714007000      1.182450000     -2.229521000
C        1.877359000      1.317849000      1.082492000
H        1.423832000      1.200025000      2.070388000
H        1.384896000      2.166646000      0.602645000
H        2.934185000      1.578863000      1.221701000
C        2.164349000     -1.616090000      2.205822000
H        2.713187000     -0.947370000      2.876025000
H        2.501825000     -2.639007000      2.385132000
H        1.108324000     -1.556056000      2.492634000
C        3.063104000     -3.483214000     -0.263874000
H        3.308463000     -3.817956000      0.746706000
H        3.915628000     -3.708927000     -0.911277000
H        2.213436000     -4.081580000     -0.617854000
P        5.748270000     -0.753266000      1.419325000
P        5.662800000      0.862556000     -1.466115000
C        7.114082000      0.020056000     -2.209065000
H        7.740662000      0.741322000     -2.745105000
H        6.752501000     -0.732636000     -2.916569000
H        7.714183000     -0.484657000     -1.451227000
C        6.398751000      2.326664000     -0.637676000
H        7.001795000      2.028647000      0.223073000
H        5.589289000      2.971134000     -0.280320000
H        7.027032000      2.894476000     -1.332584000
C        4.978777000      1.659568000     -2.967581000
H        4.200152000      2.375226000     -2.696229000
H        4.549189000      0.904219000     -3.630753000
H        5.776320000      2.188396000     -3.500591000
C        5.599098000     -2.352225000      2.306596000
H        4.590108000     -2.480828000      2.699244000
H        5.813286000     -3.170784000      1.613386000
H        6.312411000     -2.392952000      3.137045000
C        7.568815000     -0.736676000      1.189324000
H        7.858328000     -1.566188000      0.537763000
H        7.915405000      0.198138000      0.744943000
H        8.058612000     -0.866248000      2.160331000
C        5.532222000      0.470354000      2.769898000
H        4.493884000      0.464197000      3.113418000
H        6.191922000      0.245282000      3.615089000
H        5.757312000      1.472348000      2.393143000
Au      -0.411655000     -0.385106000      0.136743000
P       -2.682570000     -0.859771000      0.128777000
C       -3.120821000     -2.467004000     -0.685913000
C       -3.122359000     -3.684066000      0.038293000
C       -3.405413000     -4.888600000     -0.613248000
H       -3.407599000     -5.803177000     -0.026464000
C       -3.664966000     -4.929612000     -1.974943000
H       -3.878551000     -5.873097000     -2.468767000
C       -3.635312000     -3.746283000     -2.697547000
H       -3.822384000     -3.753206000     -3.767876000
C       -3.360702000     -2.520749000     -2.081821000
C       -3.346463000     -1.336456000     -2.989904000
C       -4.568454000     -0.752131000     -3.373023000
C       -4.549545000      0.356351000     -4.220999000
H       -5.489737000      0.825741000     -4.499890000
C       -2.149480000      0.244973000     -4.363850000
H       -1.209899000      0.621343000     -4.760843000
C       -2.130167000     -0.866941000     -3.517181000
C       -2.812132000     -3.792642000      1.492651000
C       -1.471429000     -3.882755000      1.907068000
C       -1.195295000     -3.953677000      3.275489000
H       -0.160155000     -4.007580000      3.603815000
C       -3.549471000     -3.947057000      3.784462000
H       -4.356348000     -3.981928000      4.512251000
C       -3.861789000     -3.867212000      2.425893000
C       -3.294459000     -0.822941000      1.850082000
H       -3.157693000      0.214311000      2.167362000
H       -2.708667000     -1.457894000      2.511344000
H       -4.354922000     -1.080254000      1.910521000
C       -3.719874000      0.465590000     -0.576724000
H       -4.764136000      0.150201000     -0.642041000
H       -3.353046000      0.802579000     -1.543007000
H       -3.629575000      1.299231000      0.123999000
C       -2.225241000     -3.971113000      4.210304000
H       -1.995833000     -4.020622000      5.271335000
C       -3.346861000      0.864400000     -4.701797000
H       -3.344540000      1.734788000     -5.352344000
C       -5.295357000     -3.837434000      1.978470000
H       -5.490601000     -3.004149000      1.295031000
H       -5.562920000     -4.752524000      1.437478000
H       -5.968975000     -3.744207000      2.834278000
C       -0.352451000     -3.927536000      0.907035000
H       -0.274591000     -2.986914000      0.345487000
H        0.603486000     -4.098389000      1.406501000
H       -0.505935000     -4.728436000      0.175293000
C       -5.877660000     -1.297296000     -2.876554000
H       -6.693959000     -0.601745000     -3.088448000
H       -6.117939000     -2.252206000     -3.358957000
H       -5.859903000     -1.489950000     -1.799154000
C       -0.828388000     -1.547030000     -3.208428000
H       -0.029056000     -1.148164000     -3.837287000
H       -0.534890000     -1.391547000     -2.160539000
H       -0.891398000     -2.628543000     -3.370141000
N       -1.708259000      2.705242000      0.719071000
S       -1.150151000      3.487109000     -0.556288000
S       -1.365089000      3.016529000      2.249674000
O        0.222212000      3.978097000     -0.450931000
O       -1.540833000      2.729284000     -1.741600000
O       -0.481911000      4.150962000      2.507811000
O       -1.133604000      1.765408000      2.969990000
C       -3.031215000      3.538230000      2.850891000
C       -2.177463000      5.019234000     -0.668708000
F       -3.419095000      4.664662000      2.261369000
F       -2.977646000      3.736145000      4.165485000
F       -3.934474000      2.590862000      2.597134000
F       -1.881482000      5.860818000      0.316450000
F       -3.470864000      4.713443000     -0.603761000
F       -1.936193000      5.619375000     -1.832611000
162
4aTripp E(RPBE1PBE) =  -5204.57325918
Au       1.495256000     -0.546468000      0.009880000
Rh      -3.543866000     -0.382590000     -1.389149000
P        3.618447000      0.399872000     -0.157597000
P       -4.036128000     -2.286193000     -0.222446000
P       -5.344069000     -0.493968000     -2.775542000
C        5.078339000     -0.544694000      0.462628000
C        6.381223000      0.007895000      0.550248000
C       -1.287099000     -0.429728000     -0.845213000
C        4.881982000     -1.889784000      0.857016000
C       -1.839176000      0.881027000     -0.668152000
C        3.587350000     -2.637458000      0.800263000
C        2.819790000     -2.786575000      1.970604000
C       -1.451847000     -0.791691000     -2.236617000
C       -2.293736000      1.359325000     -1.945616000
C        6.767363000      1.394313000      0.134755000
C        3.214960000     -3.313383000     -0.379749000
C       -2.020767000      0.322134000     -2.911806000
C        6.792347000      2.433711000      1.090115000
C        7.231347000      1.626634000     -1.176017000
H       -4.602689000      0.276304000     -0.452995000
C       -5.434619000     -1.991629000     -3.825281000
H       -5.516123000     -2.884833000     -3.201176000
H       -6.295335000     -1.946421000     -4.501420000
H       -4.517411000     -2.069209000     -4.416736000
C       -5.483887000      0.834741000     -4.026993000
H       -4.682439000      0.765369000     -4.763040000
H       -6.444636000      0.738661000     -4.544133000
H       -5.439780000      1.810718000     -3.539430000
C       -7.004216000     -0.381966000     -2.026672000
H       -7.764633000     -0.501863000     -2.805532000
H       -7.153444000     -1.137691000     -1.257960000
H       -7.114513000      0.598326000     -1.559217000
C       -5.742432000     -2.926498000     -0.102621000
H       -6.370412000     -2.190796000      0.405002000
H       -6.154937000     -3.160573000     -1.085871000
H       -5.725873000     -3.843830000      0.495910000
C       -3.602712000     -2.216431000      1.549916000
H       -3.684035000     -3.211898000      1.998179000
H       -2.587325000     -1.838854000      1.680064000
H       -4.303142000     -1.542581000      2.047223000
C       -3.136625000     -3.760719000     -0.825276000
H       -2.061909000     -3.597521000     -0.729545000
H       -3.419094000     -4.647349000     -0.248263000
H       -3.372633000     -3.925589000     -1.880620000
C        3.159735000     -2.037556000      3.246013000
H        3.995627000     -1.365158000      3.024960000
C        4.006986000     -3.161226000     -1.664876000
H        4.737797000     -2.359534000     -1.511822000
C        7.353922000      0.497287000     -2.186645000
H        6.638878000     -0.282382000     -1.899107000
C        6.407297000      2.187212000      2.539810000
H        5.747530000      1.311918000      2.562425000
C       -0.501343000     -1.168840000      0.150253000
H       -0.822480000     -0.951458000      1.173130000
H       -0.523664000     -2.251433000     -0.006847000
C       -0.857676000     -1.987190000     -2.902800000
H        0.144582000     -1.749757000     -3.284595000
H       -0.745896000     -2.823809000     -2.210855000
H       -1.462612000     -2.324245000     -3.749557000
C       -2.107195000      0.448007000     -4.396353000
H       -2.564559000     -0.428755000     -4.864496000
H       -2.662146000      1.337343000     -4.699217000
H       -1.093294000      0.540415000     -4.806549000
C       -2.709836000      2.759383000     -2.254025000
H       -1.830292000      3.381053000     -2.468553000
H       -3.365047000      2.803377000     -3.126959000
H       -3.238487000      3.210744000     -1.413137000
C       -1.714658000      1.686526000      0.579446000
H       -1.827757000      1.066381000      1.470995000
H       -0.716848000      2.146148000      0.624947000
H       -2.457432000      2.484894000      0.624958000
C        7.222400000      3.700316000      0.695779000
C        7.642736000      3.964814000     -0.608514000
C        7.648764000      2.914816000     -1.523190000
C        7.428739000     -0.776038000      1.045664000
H        8.418354000     -0.334093000      1.108956000
C        7.229016000     -2.090363000      1.442487000
H        8.057353000     -2.681492000      1.822059000
C        5.961526000     -2.640272000      1.339484000
H        5.785546000     -3.670714000      1.633869000
C        2.098603000     -4.148681000     -0.350873000
C        1.710943000     -3.637638000      1.952249000
H        1.126241000     -3.747551000      2.860982000
C        1.339712000     -4.337078000      0.806188000
H        1.807977000     -4.677396000     -1.256884000
H        7.996813000      3.107280000     -2.534986000
H        7.232515000      4.505052000      1.425743000
C        3.983424000      0.885307000     -1.877974000
H        4.815543000      1.589598000     -1.914287000
H        4.207598000      0.004519000     -2.483435000
H        3.085814000      1.365633000     -2.279089000
C        3.553163000      2.002687000      0.711991000
H        3.466322000      1.834888000      1.787783000
H        4.418076000      2.630680000      0.495967000
H        2.643222000      2.505701000      0.369918000
C        7.044480000      0.915444000     -3.624016000
H        6.999013000      0.028876000     -4.265331000
H        6.090190000      1.443269000     -3.709808000
H        7.825189000      1.566847000     -4.031064000
C        8.756987000     -0.116595000     -2.126336000
H        9.514167000      0.632799000     -2.383612000
H        8.989949000     -0.502819000     -1.130671000
H        8.844004000     -0.944318000     -2.839191000
C        5.659025000      3.354967000      3.183467000
H        4.815833000      3.693093000      2.574318000
H        5.270830000      3.051324000      4.161481000
H        6.317890000      4.213634000      3.351939000
C        7.650224000      1.853957000      3.371624000
H        8.167011000      0.968185000      2.992915000
H        8.357492000      2.691062000      3.355092000
H        7.373885000      1.664550000      4.414891000
C        4.786722000     -4.438456000     -1.980819000
H        4.106291000     -5.283443000     -2.136571000
H        5.383720000     -4.313535000     -2.891116000
H        5.465544000     -4.699934000     -1.162332000
C        3.117573000     -2.749644000     -2.838294000
H        2.406039000     -3.539902000     -3.101072000
H        2.543289000     -1.848519000     -2.596785000
H        3.726681000     -2.545160000     -3.726013000
C        3.615577000     -2.996532000      4.346584000
H        3.887807000     -2.444185000      5.252779000
H        2.817754000     -3.700372000      4.609315000
H        4.486693000     -3.579464000      4.029721000
C        1.990010000     -1.171917000      3.718096000
H        1.672318000     -0.479828000      2.929436000
H        1.123344000     -1.783018000      3.994305000
H        2.278397000     -0.585767000      4.597913000
C        8.091296000      5.352724000     -1.014156000
H        8.371357000      5.305037000     -2.074404000
C        9.321933000      5.796333000     -0.221232000
H        9.666500000      6.779552000     -0.560142000
H        9.094985000      5.873285000      0.848097000
H       10.147633000      5.086921000     -0.338675000
C        6.955493000      6.367625000     -0.871865000
H        6.078493000      6.067880000     -1.454980000
H        6.644971000      6.466730000      0.174446000
H        7.274601000      7.356237000     -1.219767000
C        0.174670000     -5.306888000      0.781318000
H       -0.306347000     -5.199334000     -0.201053000
C       -0.877739000     -5.030775000      1.849368000
H       -0.492712000     -5.233913000      2.854890000
H       -1.217609000     -3.990954000      1.822936000
H       -1.747499000     -5.678598000      1.699104000
C        0.686601000     -6.747024000      0.887816000
H       -0.140998000     -7.461680000      0.816776000
H        1.403562000     -6.975874000      0.092728000
H        1.189539000     -6.904823000      1.848982000
N       -7.064831000      1.334424000      0.996081000
S       -6.927423000      0.667715000      2.440283000
S       -7.525777000      2.847803000      0.731342000
O       -7.895707000      1.111649000      3.437509000
O       -6.729610000     -0.766692000      2.240663000
O       -7.676321000      3.702360000      1.905858000
O       -8.556137000      2.876182000     -0.303325000
C       -6.024537000      3.489011000     -0.130336000
C       -5.295209000      1.237021000      3.094039000
F       -4.938280000      3.324652000      0.621051000
F       -6.182032000      4.788012000     -0.373254000
F       -5.846770000      2.859962000     -1.290382000
F       -5.302989000      2.545655000      3.320833000
F       -4.322474000      0.956803000      2.228661000
F       -5.040138000      0.601903000      4.236989000
120
4aXyl E(RPBE1PBE) =  -4654.77114194
Au       0.821730000     -0.431739000      0.117818000
Rh      -4.290786000     -1.258886000     -0.760461000
P        3.048066000     -0.772826000     -0.484775000
P       -4.865406000      0.654064000      0.360485000
P       -5.910379000     -2.525946000      0.239565000
C        4.275875000     -1.394447000      0.753179000
C        5.612393000     -1.727447000      0.415227000
C       -1.998399000     -0.974444000     -0.483449000
C        3.864647000     -1.548317000      2.097319000
C       -2.449344000     -0.618861000     -1.819018000
C        2.517767000     -1.203216000      2.645214000
C        2.287795000      0.096373000      3.133024000
C       -2.361065000     -2.337027000     -0.263845000
C       -2.957498000     -1.803696000     -2.449588000
C        6.209362000     -1.590365000     -0.947307000
C        1.556671000     -2.216785000      2.817576000
C       -2.915397000     -2.863465000     -1.496430000
C        6.855262000     -0.392832000     -1.305104000
C        6.230838000     -2.701073000     -1.811452000
H       -5.451884000     -0.797818000     -1.720373000
C       -6.108591000     -2.366784000      2.054106000
H       -6.416539000     -1.356965000      2.331921000
H       -6.859778000     -3.076503000      2.416720000
H       -5.150128000     -2.583628000      2.535504000
C       -5.756167000     -4.342497000      0.104544000
H       -4.847104000     -4.682485000      0.606058000
H       -6.621231000     -4.810378000      0.586380000
H       -5.724026000     -4.647499000     -0.943263000
C       -7.605751000     -2.288356000     -0.402669000
H       -8.325186000     -2.871239000      0.181831000
H       -7.887309000     -1.234371000     -0.381101000
H       -7.627606000     -2.626026000     -1.443126000
C       -6.649181000      1.033045000      0.509359000
H       -7.096505000      1.063977000     -0.488106000
H       -7.174559000      0.288876000      1.111299000
H       -6.769910000      2.012129000      0.984087000
C       -4.257478000      2.191401000     -0.408304000
H       -4.651978000      3.053669000      0.139603000
H       -3.168088000      2.234862000     -0.374935000
H       -4.589480000      2.241151000     -1.448740000
C       -4.265477000      0.818755000      2.078979000
H       -3.174215000      0.848154000      2.074607000
H       -4.633052000      1.752393000      2.517045000
H       -4.600843000     -0.025262000      2.685134000
C        3.329921000      1.167238000      2.980243000
H        2.977715000      2.115836000      3.390730000
H        4.259133000      0.893791000      3.493139000
H        3.584751000      1.328721000      1.927093000
C        1.790838000     -3.594536000      2.268318000
H        2.725442000     -4.029703000      2.637922000
H        0.971138000     -4.266770000      2.534739000
H        1.863146000     -3.566534000      1.173874000
C        5.664257000     -4.026583000     -1.386831000
H        6.373632000     -4.559127000     -0.741448000
H        4.739902000     -3.917931000     -0.814184000
H        5.463558000     -4.661885000     -2.253690000
C        6.978114000      0.749317000     -0.335393000
H        7.844296000      0.599406000      0.321056000
H        7.123712000      1.696706000     -0.861574000
H        6.103715000      0.842933000      0.312230000
C       -1.227229000     -0.124450000      0.428887000
H       -1.425604000      0.939721000      0.282448000
H       -1.407120000     -0.381387000      1.477785000
C       -1.996323000     -3.131579000      0.943362000
H       -0.948078000     -3.455371000      0.885512000
H       -2.100525000     -2.536229000      1.853911000
H       -2.617312000     -4.025763000      1.045400000
C       -3.119295000     -4.304031000     -1.826025000
H       -3.266021000     -4.916442000     -0.935816000
H       -3.969177000     -4.456727000     -2.496044000
H       -2.225406000     -4.682135000     -2.339272000
C       -3.325664000     -1.930768000     -3.890395000
H       -2.435538000     -2.178081000     -4.483766000
H       -4.062494000     -2.721553000     -4.051623000
H       -3.735206000     -0.996583000     -4.282050000
C       -2.129988000      0.648046000     -2.537146000
H       -1.907754000      1.460773000     -1.847689000
H       -1.242225000      0.502954000     -3.165621000
H       -2.947338000      0.964466000     -3.190542000
C        7.434557000     -0.291589000     -2.573461000
C        7.408600000     -1.365200000     -3.456128000
H        7.856756000     -1.270482000     -4.441502000
C        6.822611000     -2.566150000     -3.069833000
C        6.480858000     -2.212902000      1.395710000
H        7.499201000     -2.460203000      1.108451000
C        6.065946000     -2.375211000      2.710105000
H        6.752680000     -2.754190000      3.461501000
C        4.766248000     -2.038662000      3.051623000
H        4.424457000     -2.146394000      4.077169000
C        0.367969000     -1.911434000      3.483841000
C        1.075205000      0.372559000      3.769392000
H        0.882167000      1.381273000      4.123275000
C        0.124079000     -0.625123000      3.954010000
H       -0.809432000     -0.397878000      4.461970000
H       -0.372644000     -2.694098000      3.626271000
H        6.823177000     -3.415976000     -3.747941000
H        7.915924000      0.639715000     -2.861534000
C        3.025053000     -1.930232000     -1.900261000
H        3.980870000     -1.981686000     -2.423042000
H        2.722769000     -2.924881000     -1.564141000
H        2.258424000     -1.556881000     -2.586677000
C        3.718181000      0.758533000     -1.220147000
H        3.847407000      1.518495000     -0.446735000
H        4.658825000      0.586568000     -1.745209000
H        2.969246000      1.116375000     -1.930534000
N       -1.061105000      3.478721000     -0.310057000
S       -1.049320000      3.988882000      1.206339000
S       -0.628663000      4.348106000     -1.584805000
O       -1.356233000      5.401397000      1.405853000
O       -1.762283000      2.992640000      1.999798000
O       -0.172670000      5.710634000     -1.323866000
O       -1.577269000      4.112649000     -2.669574000
C        0.893580000      3.450062000     -2.123930000
C        0.708877000      3.805340000      1.750100000
F        1.857886000      3.580794000     -1.216666000
F        1.317260000      3.968033000     -3.274746000
F        0.651431000      2.153035000     -2.305685000
F        1.465384000      4.770365000      1.237860000
F        1.188640000      2.627747000      1.360257000
F        0.771717000      3.875018000      3.080469000
162
TS8_Tripp E(RPBE1PBE) =  -5204.52467178
Rh       4.375714000     -1.626759000     -0.752663000
C        2.321872000     -1.463823000     -2.071554000
C        1.937324000     -0.877501000     -0.862610000
C        1.180675000     -1.871512000     -0.079847000
C        1.200832000     -3.097174000     -0.894115000
C        1.865620000     -2.849162000     -2.075215000
C        2.807316000     -0.741933000     -3.295299000
H        3.573089000     -1.312409000     -3.832504000
H        3.231982000      0.234407000     -3.041233000
H        1.984481000     -0.563220000     -4.001091000
C        2.054461000      0.579887000     -0.523528000
H        1.303769000      1.171754000     -1.058517000
H        3.030634000      0.991555000     -0.797291000
H        1.905877000      0.752522000      0.543378000
C        1.453869000     -2.017225000      1.411853000
H        0.772487000     -2.737716000      1.876406000
H        1.346009000     -1.074951000      1.951847000
H        2.482809000     -2.371968000      1.576340000
C        0.672575000     -4.408831000     -0.410856000
H        1.307464000     -4.835298000      0.379448000
H        0.616470000     -5.147019000     -1.216414000
H       -0.331543000     -4.307692000      0.015098000
C        2.033400000     -3.754326000     -3.253281000
H        1.719787000     -4.777892000     -3.030074000
H        3.076456000     -3.794121000     -3.588649000
H        1.439796000     -3.408583000     -4.110663000
P        5.317166000     -3.512546000     -0.197868000
P        6.137470000     -0.484432000     -0.133488000
C        7.599352000     -0.501770000     -1.237532000
H        8.340328000      0.223941000     -0.885042000
H        7.282891000     -0.228539000     -2.248412000
H        8.057727000     -1.491497000     -1.272038000
C        6.869050000     -0.686238000      1.531106000
H        7.281466000     -1.691003000      1.653930000
H        6.098823000     -0.526363000      2.290092000
H        7.671396000      0.045178000      1.675618000
C        5.704481000      1.296388000     -0.147071000
H        4.937211000      1.504856000      0.599327000
H        5.333532000      1.583956000     -1.135039000
H        6.595211000      1.892164000      0.080984000
C        4.527006000     -4.910615000     -1.073962000
H        3.449106000     -4.889595000     -0.902789000
H        4.714801000     -4.825943000     -2.147470000
H        4.939126000     -5.857802000     -0.708844000
C        7.086633000     -3.870583000     -0.494108000
H        7.321556000     -3.706880000     -1.549311000
H        7.728748000     -3.233605000      0.118304000
H        7.289371000     -4.916739000     -0.241630000
C        5.104903000     -3.978562000      1.559927000
H        4.038351000     -4.074677000      1.779182000
H        5.599323000     -4.935622000      1.760484000
H        5.522286000     -3.209949000      2.214252000
Au      -0.766483000     -0.933446000     -0.155383000
P       -2.581042000      0.386271000      0.387658000
C       -3.946922000      0.753538000     -0.797786000
C       -5.223107000      0.153608000     -0.685822000
C       -6.236162000      0.509323000     -1.583615000
H       -7.205693000      0.031401000     -1.482414000
C       -6.013732000      1.432516000     -2.593048000
H       -6.812159000      1.705566000     -3.276740000
C       -4.740809000      1.961530000     -2.751835000
H       -4.529646000      2.626947000     -3.583152000
C       -3.691626000      1.620055000     -1.891743000
C       -2.338261000      2.117421000     -2.305181000
C       -1.946019000      3.453745000     -2.074575000
C       -0.734806000      3.899360000     -2.602629000
H       -0.432419000      4.930752000     -2.436058000
C       -0.312307000      1.761801000     -3.583232000
H        0.305660000      1.105544000     -4.187078000
C       -1.524559000      1.270360000     -3.087994000
C       -5.566637000     -0.922154000      0.291163000
C       -5.095924000     -2.234880000      0.066671000
C       -5.457291000     -3.240134000      0.962376000
H       -5.094491000     -4.250947000      0.797065000
C       -6.741577000     -1.689570000      2.254659000
H       -7.381167000     -1.483565000      3.110094000
C       -6.405423000     -0.647432000      1.387195000
C       -3.244224000     -0.192717000      1.988298000
H       -2.391565000     -0.136982000      2.673487000
H       -3.600448000     -1.220650000      1.955874000
H       -4.032293000      0.469335000      2.351125000
C       -1.940355000      2.008118000      0.918976000
H       -2.752326000      2.644952000      1.281246000
H       -1.408165000      2.495642000      0.107551000
H       -1.231520000      1.821442000      1.730708000
C       -6.274606000     -2.987347000      2.066364000
C        0.099808000      3.074141000     -3.358005000
C       -6.947007000      0.746403000      1.656910000
H       -6.391945000      1.447192000      1.023425000
C       -4.251686000     -2.577003000     -1.148831000
H       -3.753409000     -1.660784000     -1.477929000
C       -2.832837000      4.430916000     -1.319438000
H       -3.568712000      3.842233000     -0.759258000
C       -2.003157000     -0.108133000     -3.514420000
H       -2.701246000     -0.467648000     -2.751962000
C        1.397467000      3.637704000     -3.907514000
H        1.172888000      4.659883000     -4.242650000
C        2.459195000      3.744957000     -2.808315000
H        2.702187000      2.754417000     -2.409733000
H        3.379099000      4.188581000     -3.206006000
H        2.116845000      4.367440000     -1.978469000
C        1.945908000      2.867794000     -5.104326000
H        2.283048000      1.865557000     -4.817125000
H        1.197109000      2.758559000     -5.895913000
H        2.808752000      3.393904000     -5.525751000
C       -6.630713000     -4.091336000      3.039034000
H       -7.309272000     -3.658314000      3.785311000
C       -7.363915000     -5.241472000      2.346882000
H       -8.264804000     -4.888241000      1.834650000
H       -6.723173000     -5.728307000      1.603078000
H       -7.662505000     -6.002157000      3.076478000
C       -5.387080000     -4.598527000      3.772107000
H       -4.675390000     -5.049483000      3.071080000
H       -4.873822000     -3.783623000      4.293075000
H       -5.656708000     -5.360618000      4.511686000
C       -5.145529000     -3.040887000     -2.301385000
H       -4.545826000     -3.243804000     -3.196091000
H       -5.680323000     -3.959756000     -2.034151000
H       -5.889551000     -2.279514000     -2.556707000
C       -3.151118000     -3.596196000     -0.863781000
H       -2.496189000     -3.687569000     -1.736982000
H       -2.530347000     -3.282796000     -0.017148000
H       -3.552209000     -4.593029000     -0.649401000
C       -8.426727000      0.837491000      1.273043000
H       -8.806165000      1.851636000      1.440663000
H       -8.589876000      0.583711000      0.221454000
H       -9.026232000      0.149305000      1.880030000
C       -6.757808000      1.186695000      3.109565000
H       -7.069333000      2.230113000      3.227444000
H       -7.362038000      0.585656000      3.797330000
H       -5.714001000      1.109301000      3.429045000
C       -2.066969000      5.303156000     -0.322804000
H       -1.403246000      6.008550000     -0.834556000
H       -2.773076000      5.896939000      0.267603000
H       -1.459472000      4.718213000      0.371406000
C       -3.597530000      5.327165000     -2.298916000
H       -4.249217000      6.020729000     -1.755686000
H       -2.899344000      5.921351000     -2.899503000
H       -4.219644000      4.746889000     -2.985772000
C       -0.890389000     -1.144460000     -3.639339000
H       -0.272891000     -1.184240000     -2.736120000
H       -1.325694000     -2.137582000     -3.795210000
H       -0.238420000     -0.938350000     -4.495594000
C       -2.769966000     -0.010368000     -4.837447000
H       -2.110542000      0.349049000     -5.636156000
H       -3.152928000     -0.994471000     -5.131042000
H       -3.618639000      0.675154000     -4.766042000
N        1.174359000      2.272056000      2.852356000
S        1.850562000      1.450892000      4.044474000
S        1.271600000      3.872175000      2.706307000
O        2.059193000      2.190806000      5.284799000
O        1.212305000      0.138957000      4.100734000
O        2.342758000      4.529772000      3.450487000
O       -0.061086000      4.471595000      2.717754000
C        1.795015000      3.974392000      0.941170000
C        3.559427000      1.081232000      3.435049000
F        2.974964000      3.384990000      0.762458000
F        1.904769000      5.258312000      0.602510000
F        0.897470000      3.402109000      0.146351000
F        4.208679000      2.200512000      3.129636000
F        3.510873000      0.308605000      2.347965000
F        4.240565000      0.431334000      4.376731000
162
Agostic_AuTripp E(RPBE1PBE) =  -5204.53990609
Rh       4.299112000     -1.082549000     -0.637146000
C        2.426185000     -1.115577000     -2.528169000
C        2.138416000     -0.912337000     -1.162334000
C        1.185387000     -1.961350000     -0.726221000
C        1.027125000     -2.817470000     -1.901461000
C        1.740645000     -2.300012000     -2.967002000
C        3.065207000     -0.139190000     -3.463019000
H        3.838452000     -0.614661000     -4.076642000
H        3.527379000      0.695486000     -2.930013000
H        2.317025000      0.271121000     -4.156186000
C        2.430039000      0.354520000     -0.434789000
H        2.208795000      1.242185000     -1.032990000
H        3.538429000      0.544567000     -0.169705000
H        1.917905000      0.419765000      0.525923000
C        1.344908000     -2.634682000      0.630539000
H        0.516901000     -3.324031000      0.827065000
H        1.359454000     -1.912200000      1.447263000
H        2.278448000     -3.210548000      0.674263000
C        0.306159000     -4.124520000     -1.866714000
H        0.974475000     -4.932471000     -1.535073000
H       -0.075916000     -4.409237000     -2.851768000
H       -0.536833000     -4.099916000     -1.170944000
C        1.781277000     -2.808084000     -4.371653000
H        1.067570000     -3.622257000     -4.525762000
H        2.774092000     -3.189670000     -4.643860000
H        1.539426000     -2.017427000     -5.093196000
P        5.216869000     -3.073818000     -0.998115000
P        6.104031000     -0.291317000      0.441527000
C        7.555854000      0.166905000     -0.581032000
H        8.326920000      0.635990000      0.040173000
H        7.233781000      0.876212000     -1.349243000
H        7.977891000     -0.708009000     -1.078059000
C        6.853011000     -1.233622000      1.822478000
H        7.233062000     -2.198309000      1.477595000
H        6.092974000     -1.410503000      2.588631000
H        7.678062000     -0.663770000      2.263268000
C        5.754465000      1.313594000      1.257537000
H        4.940554000      1.206614000      1.976977000
H        5.463338000      2.048192000      0.502043000
H        6.646740000      1.677091000      1.778785000
C        4.450807000     -4.066514000     -2.327135000
H        3.367925000     -4.097609000     -2.187509000
H        4.660588000     -3.596839000     -3.291938000
H        4.856519000     -5.083817000     -2.322987000
C        6.986547000     -3.225381000     -1.452071000
H        7.191532000     -2.628928000     -2.345599000
H        7.630890000     -2.879579000     -0.640554000
H        7.223888000     -4.273710000     -1.662340000
C        5.096622000     -4.210081000      0.435731000
H        4.045264000     -4.436180000      0.632212000
H        5.628112000     -5.145097000      0.227039000
H        5.518386000     -3.743615000      1.328707000
Au      -0.635429000     -0.803989000     -0.505312000
P       -2.422953000      0.343158000      0.409874000
C       -3.842752000      0.977897000     -0.586189000
C       -5.140725000      0.419379000     -0.522551000
C       -6.183996000      1.003901000     -1.248918000
H       -7.170370000      0.553766000     -1.189138000
C       -5.971514000      2.118821000     -2.044534000
H       -6.791879000      2.566947000     -2.597435000
C       -4.684875000      2.624269000     -2.163774000
H       -4.486867000      3.453205000     -2.836093000
C       -3.608125000      2.063320000     -1.468364000
C       -2.260260000      2.618264000     -1.822617000
C       -1.837513000      3.872934000     -1.329535000
C       -0.644189000      4.415558000     -1.804926000
H       -0.320776000      5.386047000     -1.435233000
C       -0.291059000      2.530549000     -3.228160000
H        0.295842000      2.013373000     -3.979209000
C       -1.489975000      1.952312000     -2.800444000
C       -5.477785000     -0.835551000      0.212617000
C       -5.147835000     -2.076645000     -0.369241000
C       -5.479192000     -3.248517000      0.310411000
H       -5.220920000     -4.205911000     -0.135961000
C       -6.480246000     -1.987662000      2.080142000
H       -7.002362000     -1.961772000      3.033900000
C       -6.170027000     -0.787420000      1.437150000
C       -2.972111000     -0.708161000      1.798483000
H       -2.071208000     -0.831208000      2.410538000
H       -3.313262000     -1.690177000      1.473734000
H       -3.742393000     -0.221044000      2.396938000
C       -1.847604000      1.792750000      1.348256000
H       -2.681264000      2.257004000      1.882861000
H       -1.373805000      2.511430000      0.687119000
H       -1.099762000      1.440349000      2.062274000
C       -6.134722000     -3.225831000      1.542355000
C        0.148865000      3.762921000     -2.749189000
C       -6.589740000      0.531178000      2.064495000
H       -6.041206000      1.330557000      1.553550000
C       -4.481089000     -2.172186000     -1.730005000
H       -4.133568000     -1.172473000     -2.006232000
C       -2.672056000      4.671896000     -0.340210000
H       -3.400069000      3.984945000      0.106925000
C       -1.991944000      0.688466000     -3.480574000
H       -2.599608000      0.138234000     -2.754135000
C        1.437179000      4.415619000     -3.216301000
H        1.207053000      5.478494000     -3.375474000
C        2.512563000      4.344601000     -2.127767000
H        2.775985000      3.302990000     -1.912789000
H        3.421719000      4.863005000     -2.452815000
H        2.174874000      4.808239000     -1.197808000
C        1.973312000      3.855773000     -4.529010000
H        2.304420000      2.816836000     -4.417523000
H        1.220448000      3.887343000     -5.323550000
H        2.838129000      4.440078000     -4.859644000
C       -6.457501000     -4.510280000      2.275568000
H       -6.977704000     -4.232856000      3.201454000
C       -7.391644000     -5.405385000      1.459823000
H       -8.316396000     -4.881326000      1.197120000
H       -6.913114000     -5.729569000      0.528828000
H       -7.658554000     -6.303927000      2.027010000
C       -5.180140000     -5.260352000      2.659035000
H       -4.628704000     -5.576192000      1.766062000
H       -4.514881000     -4.630758000      3.259150000
H       -5.416687000     -6.158374000      3.240460000
C       -5.495442000     -2.607392000     -2.789758000
H       -5.029479000     -2.633624000     -3.781381000
H       -5.885782000     -3.608389000     -2.572436000
H       -6.344975000     -1.917640000     -2.831986000
C       -3.258469000     -3.087411000     -1.725005000
H       -2.757494000     -3.053482000     -2.698635000
H       -2.532455000     -2.766839000     -0.968922000
H       -3.526099000     -4.131195000     -1.525862000
C       -8.085264000      0.775390000      1.841795000
H       -8.385555000      1.741785000      2.261879000
H       -8.340983000      0.772820000      0.778043000
H       -8.680158000     -0.004647000      2.330808000
C       -6.261214000      0.624951000      3.554981000
H       -6.498124000      1.628003000      3.925492000
H       -6.846056000     -0.087371000      4.146397000
H       -5.202066000      0.435594000      3.755410000
C       -1.848312000      5.289015000      0.792872000
H       -1.174127000      6.069036000      0.422996000
H       -2.517767000      5.760385000      1.520558000
H       -1.242946000      4.552595000      1.326787000
C       -3.451212000      5.775967000     -1.062054000
H       -4.066695000      6.338348000     -0.350980000
H       -2.762912000      6.480913000     -1.542405000
H       -4.111205000      5.373087000     -1.835095000
C       -0.876044000     -0.244983000     -3.940100000
H       -0.157653000     -0.441125000     -3.138555000
H       -1.299755000     -1.206464000     -4.249419000
H       -0.333973000      0.162393000     -4.801380000
C       -2.888758000      1.040573000     -4.671989000
H       -2.321015000      1.599731000     -5.424930000
H       -3.268703000      0.127232000     -5.144141000
H       -3.747141000      1.648273000     -4.374508000
N        1.354729000      1.349271000      2.758256000
S        1.282591000      0.234395000      3.895169000
S        1.515873000      2.908578000      3.129256000
O        1.101510000      0.740251000      5.254634000
O        0.442642000     -0.867504000      3.430438000
O        2.702543000      3.246385000      3.914424000
O        0.251548000      3.555230000      3.479970000
C        1.889162000      3.485595000      1.416538000
C        2.989370000     -0.476237000      3.885822000
F        3.094730000      3.072951000      1.033405000
F        1.874118000      4.817416000      1.420030000
F        0.986202000      3.051511000      0.546395000
F        3.879844000      0.446874000      4.234336000
F        3.304794000     -0.933534000      2.671800000
F        3.053036000     -1.487204000      4.748089000
162
TS9_Tripp E(RPBE1PBE) =  -5204.51709210
Rh       4.136443000     -1.219920000     -1.335682000
C        1.942063000     -1.411898000     -1.623333000
C        1.356239000     -1.730091000     -0.325407000
C        0.558555000     -2.890738000     -0.505732000
C        0.677939000     -3.311182000     -1.908713000
C        1.499729000     -2.434111000     -2.567185000
C        2.464379000     -0.120454000     -1.987659000
H        2.363102000      0.172292000     -3.031318000
H        4.209986000     -0.008217000     -2.336174000
H        2.275577000      0.705218000     -1.303835000
C        1.747865000     -1.084928000      0.970056000
H        1.593537000     -0.004283000      0.954697000
H        2.811451000     -1.250343000      1.167837000
H        1.170497000     -1.480834000      1.807731000
C        0.110243000     -3.836209000      0.574044000
H       -0.866305000     -4.276316000      0.348383000
H        0.039787000     -3.343523000      1.547130000
H        0.823357000     -4.666720000      0.669276000
C        0.067219000     -4.570521000     -2.427835000
H        0.591762000     -5.456741000     -2.042852000
H        0.106031000     -4.619580000     -3.519506000
H       -0.980678000     -4.670074000     -2.126646000
C        1.904068000     -2.456484000     -4.002875000
H        1.363079000     -3.221609000     -4.566040000
H        2.977978000     -2.657011000     -4.106185000
H        1.717136000     -1.491228000     -4.488270000
P        4.656164000     -3.306204000     -0.414454000
P        6.130351000     -0.287292000     -0.902714000
C        7.589217000     -0.788379000     -1.894747000
H        8.474878000     -0.218057000     -1.593649000
H        7.379843000     -0.595857000     -2.951254000
H        7.790222000     -1.854838000     -1.774153000
C        6.722869000     -0.455016000      0.823240000
H        6.822017000     -1.508370000      1.093816000
H        5.991305000      0.005601000      1.492726000
H        7.689844000      0.043195000      0.952341000
C        6.190281000      1.531928000     -1.118041000
H        5.416861000      2.006423000     -0.510890000
H        6.002021000      1.776935000     -2.167459000
H        7.168933000      1.927124000     -0.824154000
C        3.690048000     -4.708321000     -1.088442000
H        2.624659000     -4.522440000     -0.942396000
H        3.875779000     -4.797581000     -2.162773000
H        3.973220000     -5.643893000     -0.593766000
C        6.359048000     -3.952705000     -0.641724000
H        6.601761000     -3.972436000     -1.707996000
H        7.089919000     -3.323359000     -0.128571000
H        6.429336000     -4.970091000     -0.242093000
C        4.416773000     -3.535620000      1.391696000
H        3.354520000     -3.445049000      1.634087000
H        4.768911000     -4.524717000      1.704381000
H        4.963110000     -2.767046000      1.946279000
Au      -0.916766000     -1.101758000     -0.410939000
P       -2.327766000      0.592157000      0.250844000
C       -3.732889000      1.228455000     -0.766584000
C       -5.010833000      0.623729000     -0.678268000
C       -6.075784000      1.155106000     -1.412846000
H       -7.046520000      0.675402000     -1.337056000
C       -5.903762000      2.250697000     -2.245667000
H       -6.742096000      2.651110000     -2.808089000
C       -4.636975000      2.797519000     -2.388041000
H       -4.470457000      3.612775000     -3.084893000
C       -3.541090000      2.297305000     -1.677549000
C       -2.204152000      2.872493000     -2.019150000
C       -1.799557000      4.127670000     -1.522125000
C       -0.538705000      4.610862000     -1.871036000
H       -0.210716000      5.569149000     -1.475953000
C       -0.104403000      2.672702000     -3.202272000
H        0.545200000      2.113672000     -3.867815000
C       -1.366393000      2.156073000     -2.899705000
C       -5.286120000     -0.621629000      0.100561000
C       -4.868190000     -1.863820000     -0.428156000
C       -5.095654000     -3.021230000      0.314855000
H       -4.759773000     -3.976323000     -0.078566000
C       -6.213403000     -1.763101000      2.015084000
H       -6.743372000     -1.733873000      2.964002000
C       -5.992005000     -0.572232000      1.318317000
C       -2.957829000      0.178049000      1.912060000
H       -2.074165000      0.105234000      2.554751000
H       -3.493542000     -0.768473000      1.934980000
H       -3.597207000      0.985532000      2.277090000
C       -1.248873000      1.989113000      0.694828000
H       -1.847616000      2.832679000      1.044862000
H       -0.602270000      2.299018000     -0.122609000
H       -0.618761000      1.636706000      1.516035000
C       -5.753853000     -2.990685000      1.546003000
C        0.334121000      3.893175000     -2.688372000
C       -6.506864000      0.734429000      1.896912000
H       -5.967847000      1.550380000      1.401618000
C       -4.268413000     -1.962096000     -1.820171000
H       -3.713700000     -1.038055000     -2.010995000
C       -2.688508000      4.953020000     -0.608230000
H       -3.428642000      4.272865000     -0.169379000
C       -1.857578000      0.895602000     -3.591300000
H       -2.579232000      0.411078000     -2.926302000
C        1.725301000      4.433252000     -2.953081000
H        1.662333000      5.525712000     -2.860871000
C        2.696656000      3.932926000     -1.878783000
H        2.815794000      2.846798000     -1.950801000
H        3.685222000      4.389549000     -2.005266000
H        2.336071000      4.165608000     -0.872621000
C        2.252971000      4.108732000     -4.348000000
H        2.428045000      3.033947000     -4.472931000
H        1.556667000      4.430319000     -5.129597000
H        3.209791000      4.614126000     -4.516731000
C       -5.955439000     -4.257032000      2.350112000
H       -6.518880000     -3.981926000      3.250972000
C       -6.774197000     -5.294391000      1.580111000
H       -7.743128000     -4.888021000      1.272196000
H       -6.246240000     -5.624690000      0.678538000
H       -6.957135000     -6.178568000      2.200476000
C       -4.612368000     -4.840738000      2.794433000
H       -4.009084000     -5.137860000      1.928777000
H       -4.034564000     -4.111401000      3.371941000
H       -4.762277000     -5.728672000      3.418516000
C       -5.384722000     -2.050751000     -2.865802000
H       -4.961423000     -2.082401000     -3.876289000
H       -5.978625000     -2.959898000     -2.716838000
H       -6.060599000     -1.192461000     -2.809429000
C       -3.291129000     -3.119361000     -1.995685000
H       -2.782638000     -3.029902000     -2.961070000
H       -2.524373000     -3.115019000     -1.212157000
H       -3.795858000     -4.091972000     -1.980899000
C       -7.999640000      0.905718000      1.597927000
H       -8.364499000      1.860031000      1.993951000
H       -8.208034000      0.882935000      0.524835000
H       -8.578353000      0.102390000      2.068209000
C       -6.271154000      0.863878000      3.403293000
H       -6.517707000      1.879057000      3.732062000
H       -6.907238000      0.176988000      3.971769000
H       -5.232236000      0.661689000      3.679901000
C       -1.921721000      5.618869000      0.537281000
H       -1.301093000      6.446345000      0.176481000
H       -2.626764000      6.037676000      1.263255000
H       -1.263565000      4.920099000      1.061682000
C       -3.446169000      6.020441000     -1.404266000
H       -4.093687000      6.606144000     -0.742102000
H       -2.742135000      6.710543000     -1.883431000
H       -4.070707000      5.582451000     -2.187561000
C       -0.762105000     -0.122119000     -3.882392000
H       -0.191218000     -0.364336000     -2.980619000
H       -1.206476000     -1.050040000     -4.257828000
H       -0.064008000      0.234169000     -4.648113000
C       -2.597619000      1.262879000     -4.881446000
H       -1.920235000      1.761929000     -5.584135000
H       -2.989271000      0.362384000     -5.368301000
H       -3.438586000      1.935444000     -4.688352000
N        1.237046000      1.696227000      2.873159000
S        0.838775000      0.994647000      4.249078000
S        2.041593000      3.073033000      2.720924000
O        0.516952000      1.897867000      5.348918000
O       -0.091682000     -0.086329000      3.925780000
O        2.614836000      3.635704000      3.940085000
O        1.345010000      3.961297000      1.793889000
C        3.486963000      2.453982000      1.752198000
C        2.363459000      0.108847000      4.805694000
F        4.149696000      1.530144000      2.445600000
F        4.309488000      3.465429000      1.485106000
F        3.087651000      1.918782000      0.600423000
F        3.322026000      0.973433000      5.118520000
F        2.812563000     -0.702102000      3.849550000
F        2.072321000     -0.620543000      5.880438000
162
eta2Hydride_AuTripp E(RPBE1PBE) =  -5204.53432823
Rh       4.069050000     -1.278164000     -1.184704000
C        1.972907000     -1.216787000     -1.837108000
C        1.433509000     -1.603608000     -0.556849000
C        0.590391000     -2.745458000     -0.761996000
C        0.698443000     -3.100205000     -2.184739000
C        1.518501000     -2.197912000     -2.815950000
C        2.691849000      0.021457000     -2.064385000
H        2.844261000      0.325239000     -3.099988000
H        4.555737000     -1.694762000     -2.548053000
H        2.432823000      0.860022000     -1.415904000
C        1.789000000     -0.964595000      0.751350000
H        1.597444000      0.109793000      0.756995000
H        2.855857000     -1.100847000      1.005249000
H        1.225509000     -1.401861000      1.577216000
C        0.272313000     -3.781070000      0.288018000
H       -0.665771000     -4.301210000      0.069945000
H        0.178153000     -3.337464000      1.283365000
H        1.061361000     -4.544666000      0.336515000
C        0.075277000     -4.330279000     -2.758608000
H        0.599300000     -5.237681000     -2.426233000
H        0.098823000     -4.324879000     -3.852040000
H       -0.969187000     -4.439915000     -2.448456000
C        1.891988000     -2.144194000     -4.259724000
H        1.362109000     -2.899931000     -4.846087000
H        2.968327000     -2.312416000     -4.397035000
H        1.667287000     -1.164708000     -4.698283000
P        4.727456000     -3.370691000     -0.392504000
P        5.989994000     -0.080622000     -1.113782000
C        7.329531000     -0.648512000     -2.221782000
H        8.221349000     -0.024378000     -2.101891000
H        6.986051000     -0.587692000     -3.258681000
H        7.584711000     -1.688003000     -2.002353000
C        6.809672000     -0.015104000      0.523516000
H        7.057256000     -1.027985000      0.853559000
H        6.129043000      0.429575000      1.254482000
H        7.725514000      0.584554000      0.480188000
C        5.878691000      1.695842000     -1.549005000
H        5.223068000      2.207975000     -0.841205000
H        5.456171000      1.799544000     -2.552359000
H        6.868320000      2.165563000     -1.523082000
C        3.869270000     -4.741326000     -1.253235000
H        2.790927000     -4.567419000     -1.213420000
H        4.168061000     -4.743965000     -2.306031000
H        4.105295000     -5.713641000     -0.806684000
C        6.473957000     -3.916721000     -0.492831000
H        6.801767000     -3.888920000     -1.536023000
H        7.112680000     -3.247613000      0.091158000
H        6.586641000     -4.937644000     -0.112032000
C        4.325043000     -3.698171000      1.367531000
H        3.249835000     -3.572334000      1.523369000
H        4.612650000     -4.715062000      1.656345000
H        4.851937000     -2.983084000      2.006891000
Au      -0.976876000     -1.134457000     -0.551385000
P       -2.320463000      0.552085000      0.261240000
C       -3.750685000      1.260905000     -0.671484000
C       -5.024905000      0.645878000     -0.597596000
C       -6.103968000      1.209410000     -1.286108000
H       -7.070646000      0.720233000     -1.219428000
C       -5.951036000      2.347929000     -2.063151000
H       -6.799608000      2.771504000     -2.592287000
C       -4.690490000      2.912550000     -2.189281000
H       -4.538367000      3.768078000     -2.839815000
C       -3.582621000      2.383032000     -1.519867000
C       -2.258276000      3.001446000     -1.828989000
C       -1.868679000      4.216955000     -1.232243000
C       -0.620229000      4.749178000     -1.552652000
H       -0.302120000      5.676745000     -1.083219000
C       -0.165256000      2.928630000     -3.036015000
H        0.490951000      2.428904000     -3.741001000
C       -1.416366000      2.368672000     -2.766638000
C       -5.288789000     -0.634622000      0.125971000
C       -4.898896000     -1.854000000     -0.472298000
C       -5.116845000     -3.042606000      0.223556000
H       -4.801229000     -3.981521000     -0.222078000
C       -6.175322000     -1.854944000      2.010618000
H       -6.678432000     -1.865339000      2.974467000
C       -5.960885000     -0.635297000      1.363589000
C       -2.904118000      0.065131000      1.920262000
H       -2.001393000     -0.066528000      2.526011000
H       -3.464390000     -0.867109000      1.911396000
H       -3.506912000      0.867460000      2.352947000
C       -1.188706000      1.894654000      0.751344000
H       -1.746584000      2.726993000      1.185535000
H       -0.563833000      2.243797000     -0.067595000
H       -0.538488000      1.468402000      1.520478000
C       -5.740112000     -3.063127000      1.472994000
C        0.256016000      4.113249000     -2.431824000
C       -6.445966000      0.648042000      2.016067000
H       -5.909860000      1.480938000      1.546645000
C       -4.338813000     -1.891404000     -1.884160000
H       -3.773023000     -0.967516000     -2.045247000
C       -2.759119000      4.940381000     -0.236909000
H       -3.465595000      4.203372000      0.164619000
C       -1.886413000      1.147367000     -3.538885000
H       -2.595601000      0.603640000     -2.905569000
C        1.636704000      4.694885000     -2.659310000
H        1.558483000      5.774751000     -2.475713000
C        2.622139000      4.119379000     -1.636710000
H        2.750690000      3.044589000     -1.801172000
H        3.604524000      4.596513000     -1.732567000
H        2.267106000      4.261850000     -0.611675000
C        2.160176000      4.495062000     -4.079138000
H        2.354712000      3.437334000     -4.290754000
H        1.452284000      4.865142000     -4.828233000
H        3.106042000      5.030926000     -4.211865000
C       -5.930553000     -4.362907000      2.224904000
H       -6.461719000     -4.123223000      3.155032000
C       -6.785950000     -5.355399000      1.436018000
H       -7.760444000     -4.926227000      1.181120000
H       -6.292599000     -5.647815000      0.502304000
H       -6.957145000     -6.266168000      2.020277000
C       -4.580977000     -4.980049000      2.598607000
H       -4.009549000     -5.244063000      1.701301000
H       -3.976135000     -4.283479000      3.188754000
H       -4.721245000     -5.893602000      3.186957000
C       -5.483981000     -1.914147000     -2.901713000
H       -5.087787000     -1.909360000     -3.923563000
H       -6.090362000     -2.818565000     -2.776132000
H       -6.141917000     -1.047453000     -2.790458000
C       -3.387750000     -3.055512000     -2.143643000
H       -2.900099000     -2.924272000     -3.115040000
H       -2.602324000     -3.107543000     -1.380452000
H       -3.911170000     -4.018095000     -2.168136000
C       -7.943466000      0.850457000      1.762890000
H       -8.287269000      1.785706000      2.218674000
H       -8.177628000      0.888006000      0.695498000
H       -8.520378000      0.029151000      2.203412000
C       -6.171257000      0.703268000      3.520345000
H       -6.396680000      1.704675000      3.902119000
H       -6.801488000     -0.002249000      4.072348000
H       -5.128289000      0.475829000      3.758999000
C       -1.984013000      5.537979000      0.939826000
H       -1.401858000      6.413854000      0.633178000
H       -2.681967000      5.870712000      1.715420000
H       -1.288410000      4.822687000      1.388580000
C       -3.571230000      6.041104000     -0.926295000
H       -4.216312000      6.552936000     -0.203255000
H       -2.902802000      6.788345000     -1.369430000
H       -4.205507000      5.644370000     -1.723591000
C       -0.768227000      0.177066000     -3.898558000
H       -0.191274000     -0.115062000     -3.015469000
H       -1.191322000     -0.731843000     -4.339466000
H       -0.077215000      0.603296000     -4.634443000
C       -2.638247000      1.583567000     -4.800238000
H       -1.973661000      2.141265000     -5.470426000
H       -3.013914000      0.709458000     -5.344437000
H       -3.491331000      2.225276000     -4.561049000
N        1.345416000      1.517837000      2.900546000
S        0.926910000      0.701317000      4.204973000
S        2.133800000      2.910945000      2.876010000
O        0.593263000      1.505179000      5.375588000
O        0.000371000     -0.346156000      3.776533000
O        2.657070000      3.390626000      4.151629000
O        1.453809000      3.852942000      1.991055000
C        3.624161000      2.387515000      1.917640000
C        2.442331000     -0.235341000      4.699281000
F        4.265013000      1.407420000      2.555925000
F        4.449971000      3.418958000      1.774152000
F        3.279422000      1.949905000      0.707614000
F        3.393364000      0.595222000      5.111539000
F        2.909856000     -0.948452000      3.674637000
F        2.135175000     -1.067939000      5.690622000
162
TS10 E(RPBE1PBE) =  -5204.52245973
Rh       3.864595000     -0.613764000      0.423696000
C        1.775114000     -1.134309000      1.213636000
C        1.668443000     -0.037313000      2.203364000
C        1.606665000     -0.617321000      3.460120000
C        1.684624000     -2.046782000      3.328110000
C        1.795072000     -2.381464000      1.987796000
C        1.969580000     -1.017510000     -0.264718000
H        1.800718000     -1.919823000     -0.851095000
H        4.220393000     -2.073772000      0.468292000
H        1.604798000     -0.116481000     -0.761727000
C        1.566117000      1.424852000      1.895320000
H        1.792597000      1.636823000      0.849309000
H        2.269918000      2.011100000      2.495986000
H        0.563802000      1.823166000      2.103434000
C        1.460025000      0.111056000      4.758830000
H        0.455853000     -0.005250000      5.192692000
H        1.632030000      1.185028000      4.634515000
H        2.166714000     -0.248896000      5.517985000
C        1.689753000     -2.988303000      4.490681000
H        2.609224000     -2.899808000      5.086414000
H        1.612584000     -4.031546000      4.169848000
H        0.856281000     -2.791087000      5.176922000
C        1.990389000     -3.741522000      1.400680000
H        1.590374000     -4.522398000      2.055547000
H        3.052483000     -3.971901000      1.233135000
H        1.484202000     -3.837832000      0.437002000
P        5.538648000     -0.228927000      2.021637000
P        5.074654000     -0.705979000     -1.468322000
C        6.458642000     -1.903173000     -1.411990000
H        7.029265000     -1.881815000     -2.346584000
H        6.057969000     -2.909582000     -1.258813000
H        7.125897000     -1.667206000     -0.578661000
C        5.892861000      0.836029000     -2.016407000
H        6.533554000      1.235478000     -1.227492000
H        5.132032000      1.579534000     -2.259198000
H        6.497213000      0.642437000     -2.909589000
C        4.191937000     -1.215242000     -2.985003000
H        3.385694000     -0.503323000     -3.178299000
H        3.762822000     -2.209258000     -2.840243000
H        4.873829000     -1.236757000     -3.842497000
C        6.221754000     -1.756565000      2.769205000
H        5.402787000     -2.328700000      3.216533000
H        6.682268000     -2.372106000      1.990284000
H        6.968272000     -1.532381000      3.538910000
C        7.051609000      0.689578000      1.546766000
H        7.571814000      0.170655000      0.736398000
H        6.758533000      1.683533000      1.197486000
H        7.733244000      0.792439000      2.398493000
C        4.994323000      0.713980000      3.493518000
H        4.141551000      0.203137000      3.949136000
H        5.801710000      0.810067000      4.227861000
H        4.674683000      1.709452000      3.173154000
Au      -0.438470000     -1.047377000      0.643657000
P       -2.621235000     -0.479983000      0.868704000
C       -3.866790000     -1.127018000     -0.319410000
C       -3.570287000     -2.334400000     -0.993446000
C       -4.587164000     -2.991520000     -1.699272000
H       -4.347440000     -3.925630000     -2.198648000
C       -5.864375000     -2.461228000     -1.788742000
H       -6.639878000     -2.984631000     -2.340213000
C       -6.127279000     -1.230416000     -1.204048000
H       -7.102236000     -0.767837000     -1.322321000
C       -5.152054000     -0.550092000     -0.469490000
C       -5.531638000      0.806654000      0.030345000
C       -6.298444000      0.959374000      1.199822000
C       -6.653293000      2.250013000      1.606642000
H       -7.235879000      2.380059000      2.515437000
C       -5.561022000      3.199594000     -0.298108000
H       -5.281176000      4.072237000     -0.881018000
C       -5.176521000      1.937065000     -0.741874000
C       -2.227152000     -2.989047000     -1.111698000
C       -1.371713000     -2.603390000     -2.168989000
C       -0.245208000     -3.381669000     -2.440012000
H        0.406519000     -3.092044000     -3.259065000
C       -0.773118000     -4.854269000     -0.630996000
H       -0.529055000     -5.724814000     -0.025550000
C       -1.911986000     -4.107639000     -0.321647000
C       -3.234544000     -1.046633000      2.489652000
H       -2.495830000     -0.773301000      3.248718000
H       -3.362856000     -2.129676000      2.493638000
H       -4.185680000     -0.565034000      2.719754000
C       -2.662074000      1.334470000      1.049841000
H       -3.613105000      1.692068000      1.444819000
H       -2.437635000      1.826131000      0.103042000
H       -1.861423000      1.572166000      1.757846000
C        0.061967000     -4.522999000     -1.695505000
C       -6.289776000      3.379400000      0.879743000
C       -2.771201000     -4.516139000      0.858039000
H       -3.551705000     -3.756032000      0.976540000
C       -1.674338000     -1.382963000     -3.021767000
H       -2.276710000     -0.702067000     -2.408919000
C       -6.788757000     -0.234077000      2.001287000
H       -6.160743000     -1.092793000      1.736103000
C       -4.416961000      1.792522000     -2.050912000
H       -3.790745000      0.896289000     -1.974024000
C       -6.675991000      4.765356000      1.350465000
H       -7.238258000      4.643892000      2.285220000
C       -5.439126000      5.614266000      1.650277000
H       -4.844736000      5.777183000      0.744218000
H       -5.729132000      6.596303000      2.039730000
H       -4.794763000      5.130329000      2.391720000
C       -7.586280000      5.465688000      0.339998000
H       -7.068118000      5.624559000     -0.612417000
H       -8.485943000      4.875178000      0.138196000
H       -7.898914000      6.445852000      0.716416000
C        1.237051000     -5.414592000     -2.040843000
H        1.434672000     -6.035980000     -1.157219000
C        0.867352000     -6.347784000     -3.197579000
H       -0.019542000     -6.944160000     -2.959402000
H        0.650841000     -5.770914000     -4.104227000
H        1.690555000     -7.034986000     -3.423188000
C        2.512442000     -4.638428000     -2.361344000
H        2.401636000     -4.049377000     -3.278268000
H        2.781575000     -3.956579000     -1.548445000
H        3.348455000     -5.329140000     -2.516633000
C       -2.504835000     -1.758847000     -4.252073000
H       -2.734725000     -0.866855000     -4.845832000
H       -1.948393000     -2.455368000     -4.890009000
H       -3.450422000     -2.233735000     -3.975857000
C       -0.419996000     -0.622406000     -3.446673000
H       -0.695423000      0.342180000     -3.884639000
H        0.242463000     -0.430050000     -2.600537000
H        0.151529000     -1.169773000     -4.204356000
C       -3.468600000     -5.853623000      0.607578000
H       -4.105693000     -6.122531000      1.457456000
H       -4.096958000     -5.811526000     -0.288168000
H       -2.737823000     -6.658198000      0.468018000
C       -1.952734000     -4.552837000      2.150454000
H       -2.602154000     -4.746915000      3.011573000
H       -1.197715000     -5.345882000      2.120069000
H       -1.431970000     -3.603537000      2.317558000
C       -6.695893000     -0.024378000      3.514032000
H       -7.436875000      0.701865000      3.864781000
H       -6.893720000     -0.966636000      4.035603000
H       -5.710429000      0.335951000      3.826086000
C       -8.231916000     -0.579044000      1.620009000
H       -8.580976000     -1.449927000      2.186006000
H       -8.898858000      0.260769000      1.845857000
H       -8.328018000     -0.806224000      0.554898000
C       -3.496239000      2.968928000     -2.367908000
H       -2.818882000      3.205185000     -1.541158000
H       -2.886489000      2.731160000     -3.244381000
H       -4.062778000      3.875975000     -2.605369000
C       -5.392673000      1.573487000     -3.211799000
H       -6.052521000      2.441332000     -3.324824000
H       -4.846288000      1.437449000     -4.151829000
H       -6.018739000      0.691072000     -3.053650000
N        2.966466000      2.605180000     -0.937273000
S        2.243470000      2.793812000     -2.355631000
S        4.004948000      3.643243000     -0.297352000
O        2.477858000      4.058029000     -3.046508000
O        2.327853000      1.549084000     -3.116163000
O        4.888762000      4.306518000     -1.250042000
O        4.588653000      3.002015000      0.879153000
C        2.969563000      4.998344000      0.420073000
C        0.471814000      2.869368000     -1.832733000
F        2.384342000      5.706606000     -0.538655000
F        3.752502000      5.802367000      1.135201000
F        2.031595000      4.493217000      1.217410000
F        0.259701000      3.905672000     -1.028705000
F        0.106944000      1.756832000     -1.193943000
F       -0.282009000      3.002496000     -2.921360000
162
AuCH2_slipped E(RPBE1PBE) =  -5204.53265120
Rh       3.712352000     -0.611624000     -0.022776000
C        2.353384000     -1.217116000      1.528956000
C        2.209471000     -0.128591000      2.513272000
C        2.544603000     -0.624915000      3.743704000
C        2.875324000     -2.046233000      3.610013000
C        2.743231000     -2.413480000      2.297251000
C        1.537992000     -1.315598000      0.292928000
H        1.604772000     -2.298804000     -0.180493000
H        4.054869000     -2.052991000     -0.244783000
H        1.758472000     -0.508366000     -0.484894000
C        1.775598000      1.252514000      2.157774000
H        2.402081000      1.693994000      1.375962000
H        1.806127000      1.923048000      3.020961000
H        0.748780000      1.252038000      1.764969000
C        2.652181000      0.116837000      5.036097000
H        2.070973000     -0.365165000      5.832351000
H        2.295727000      1.146808000      4.944906000
H        3.691109000      0.161658000      5.393345000
C        3.313857000     -2.887169000      4.765153000
H        4.231649000     -2.495892000      5.225120000
H        3.511427000     -3.920999000      4.467913000
H        2.557179000     -2.911902000      5.559945000
C        2.878713000     -3.777888000      1.706373000
H        3.184132000     -4.513446000      2.456460000
H        3.617214000     -3.806763000      0.895489000
H        1.928171000     -4.121854000      1.277481000
P        5.704530000     -0.558862000      1.027096000
P        4.443786000     -0.383213000     -2.225591000
C        5.643791000     -1.673221000     -2.725993000
H        5.918657000     -1.558953000     -3.779990000
H        5.191536000     -2.658453000     -2.579741000
H        6.547925000     -1.615480000     -2.114135000
C        5.219511000      1.157128000     -2.836933000
H        6.096489000      1.414760000     -2.239309000
H        4.496366000      1.971355000     -2.766500000
H        5.518862000      1.036618000     -3.883901000
C        3.095325000     -0.629705000     -3.437047000
H        2.388439000      0.198438000     -3.345261000
H        2.579494000     -1.566977000     -3.215497000
H        3.485714000     -0.661798000     -4.460705000
C        6.425707000     -2.214718000      1.298975000
H        5.735409000     -2.803275000      1.909783000
H        6.569612000     -2.722241000      0.340981000
H        7.388517000     -2.134669000      1.814178000
C        7.069298000      0.370556000      0.247092000
H        7.305871000     -0.044617000     -0.735083000
H        6.761454000      1.412768000      0.133439000
H        7.962842000      0.320903000      0.878803000
C        5.668689000      0.148917000      2.706389000
H        4.945552000     -0.407209000      3.307545000
H        6.662144000      0.085260000      3.163538000
H        5.355111000      1.194425000      2.653098000
Au      -0.516680000     -0.936865000      0.515984000
P       -2.737909000     -0.452190000      0.909282000
C       -3.954633000     -1.276787000     -0.204651000
C       -3.571980000     -2.502195000     -0.803719000
C       -4.536096000     -3.274479000     -1.464777000
H       -4.227092000     -4.215805000     -1.909615000
C       -5.848678000     -2.844727000     -1.584463000
H       -6.582765000     -3.455864000     -2.101443000
C       -6.200264000     -1.601107000     -1.079258000
H       -7.204625000     -1.216009000     -1.226859000
C       -5.275850000     -0.806477000     -0.394166000
C       -5.745787000      0.555728000      0.002612000
C       -6.532756000      0.741061000      1.152904000
C       -6.977649000      2.030799000      1.462962000
H       -7.574163000      2.187258000      2.358602000
C       -5.922530000      2.912528000     -0.494918000
H       -5.686485000      3.759731000     -1.132083000
C       -5.446776000      1.650844000     -0.841834000
C       -2.177955000     -3.045520000     -0.915749000
C       -1.419658000     -2.705138000     -2.058127000
C       -0.217410000     -3.373668000     -2.299109000
H        0.352958000     -3.114107000     -3.187845000
C       -0.492115000     -4.664042000     -0.306335000
H       -0.126327000     -5.428591000      0.376129000
C       -1.701842000     -4.025640000     -0.026129000
C       -3.280379000     -0.960412000      2.577131000
H       -2.572081000     -0.550139000      3.303295000
H       -3.286146000     -2.047122000      2.668153000
H       -4.278589000     -0.572137000      2.786313000
C       -2.937846000      1.360427000      0.998319000
H       -3.903943000      1.664113000      1.402236000
H       -2.774835000      1.818909000      0.023193000
H       -2.142294000      1.697908000      1.671240000
C        0.259192000     -4.367539000     -1.442903000
C       -6.680829000      3.126532000      0.658697000
C       -2.465653000     -4.399195000      1.227579000
H       -3.321993000     -3.719446000      1.302572000
C       -1.886989000     -1.643894000     -3.038631000
H       -2.790146000     -1.183364000     -2.627231000
C       -6.937504000     -0.420476000      2.043367000
H       -6.250689000     -1.250291000      1.838776000
C       -4.625862000      1.469216000     -2.109588000
H       -3.910061000      0.660482000     -1.921422000
C       -7.154220000      4.515428000      1.030976000
H       -7.744858000      4.419585000      1.951201000
C       -5.970091000      5.439134000      1.324870000
H       -5.347231000      5.574301000      0.433356000
H       -6.319109000      6.428067000      1.641888000
H       -5.335333000      5.031052000      2.118378000
C       -8.057432000      5.113155000     -0.048768000
H       -7.511022000      5.251871000     -0.988409000
H       -8.916856000      4.466044000     -0.252331000
H       -8.435041000      6.092940000      0.263665000
C        1.512512000     -5.163591000     -1.745097000
H        1.833015000     -5.621001000     -0.799712000
C        1.190237000     -6.295018000     -2.726118000
H        0.396061000     -6.942320000     -2.339874000
H        0.853990000     -5.887503000     -3.686714000
H        2.074937000     -6.914207000     -2.912769000
C        2.668594000     -4.313812000     -2.267041000
H        2.447985000     -3.899935000     -3.256984000
H        2.890837000     -3.480659000     -1.592598000
H        3.572250000     -4.925779000     -2.364006000
C       -2.266011000     -2.262372000     -4.384776000
H       -2.636672000     -1.492377000     -5.070810000
H       -1.401849000     -2.744441000     -4.856006000
H       -3.050272000     -3.017769000     -4.267618000
C       -0.848349000     -0.535267000     -3.210635000
H       -1.244544000      0.266361000     -3.844000000
H       -0.571168000     -0.104114000     -2.242562000
H        0.065268000     -0.909733000     -3.684425000
C       -3.017018000     -5.823048000      1.143685000
H       -3.589260000     -6.069725000      2.044936000
H       -3.677450000     -5.942939000      0.278520000
H       -2.205387000     -6.553533000      1.051224000
C       -1.603481000     -4.213145000      2.477941000
H       -2.200170000     -4.365875000      3.384348000
H       -0.776993000     -4.931928000      2.502056000
H       -1.168514000     -3.207772000      2.513390000
C       -6.852967000     -0.091741000      3.535012000
H       -7.638230000      0.610076000      3.835732000
H       -6.987663000     -1.002517000      4.127874000
H       -5.890782000      0.352768000      3.809157000
C       -8.353501000     -0.893913000      1.700818000
H       -8.640232000     -1.740516000      2.334763000
H       -9.077300000     -0.087593000      1.865785000
H       -8.434971000     -1.209863000      0.657164000
C       -3.820130000      2.704742000     -2.505705000
H       -3.226710000      3.097826000     -1.675089000
H       -3.132452000      2.451534000     -3.319155000
H       -4.465574000      3.512400000     -2.868092000
C       -5.514810000      1.034865000     -3.279110000
H       -6.255203000      1.810839000     -3.505146000
H       -4.910223000      0.870351000     -4.178264000
H       -6.051946000      0.108454000     -3.059263000
N        2.874957000      2.841061000     -0.754239000
S        1.868091000      3.367134000     -1.889528000
S        4.112523000      3.684701000     -0.191795000
O        2.003642000      4.766128000     -2.283612000
O        1.724156000      2.355537000     -2.934636000
O        4.825592000      4.480995000     -1.185087000
O        4.876463000      2.794421000      0.681540000
C        3.395706000      4.919464000      0.986413000
C        0.274522000      3.274748000     -0.959508000
F        2.596757000      5.772946000      0.358429000
F        4.393494000      5.595401000      1.551323000
F        2.702923000      4.301797000      1.938655000
F        0.361446000      3.919247000      0.199319000
F       -0.046124000      2.004343000     -0.723360000
F       -0.687006000      3.829497000     -1.693372000
105
TS7 E(RPBE1PBE) =  -2828.64649714
Au       0.832052000     -0.041534000     -0.711329000
Rh      -4.031992000     -0.377254000      0.112881000
P        3.029186000     -0.636751000     -0.391900000
P       -4.815739000      1.542663000      0.967205000
P       -5.737999000     -0.741130000     -1.308399000
C        4.200708000      0.697147000      0.101567000
C        5.560835000      0.433445000      0.401053000
C       -1.902491000     -0.883255000      0.090923000
C        3.732059000      2.028617000      0.187367000
C       -2.566376000     -2.077267000     -0.311774000
C        2.343254000      2.502686000     -0.102522000
C        2.000999000      2.892695000     -1.412356000
C       -2.209207000     -0.650707000      1.463323000
C       -3.118130000     -2.698003000      0.900177000
C        6.195308000     -0.916781000      0.337058000
C        1.454375000      2.722850000      0.967917000
C       -2.900422000     -1.842425000      1.969185000
C        6.810836000     -1.337909000     -0.855525000
C        6.272152000     -1.704260000      1.501247000
H       -2.665244000      0.410071000     -0.961266000
C       -7.361026000     -1.035609000     -0.501236000
H       -7.637306000     -0.187257000      0.129552000
H       -8.148302000     -1.205424000     -1.243819000
H       -7.275161000     -1.920279000      0.137661000
C       -5.611469000     -2.256213000     -2.332125000
H       -5.456745000     -3.127686000     -1.690739000
H       -6.532492000     -2.396369000     -2.908289000
H       -4.768524000     -2.173721000     -3.022626000
C       -6.143992000      0.484975000     -2.609584000
H       -6.916228000      0.083939000     -3.274667000
H       -6.504793000      1.418041000     -2.174766000
H       -5.243034000      0.697611000     -3.192773000
C       -6.212003000      2.487987000      0.245996000
H       -5.909449000      2.899258000     -0.720604000
H       -7.098270000      1.865390000      0.109823000
H       -6.464739000      3.319623000      0.912210000
C       -3.582650000      2.899289000      1.050400000
H       -4.007443000      3.780115000      1.544458000
H       -2.697126000      2.576511000      1.598188000
H       -3.286907000      3.169675000      0.032620000
C       -5.351085000      1.389453000      2.714952000
H       -4.537378000      0.972332000      3.314431000
H       -5.640264000      2.361816000      3.128170000
H       -6.203379000      0.705731000      2.772392000
C        2.946906000      2.660915000     -2.554941000
H        2.553954000      3.092099000     -3.479120000
H        3.930296000      3.101867000     -2.360018000
H        3.106647000      1.589126000     -2.725695000
C        1.807433000      2.285627000      2.360182000
H        2.702729000      2.796318000      2.731160000
H        0.987104000      2.489653000      3.052865000
H        2.020861000      1.210544000      2.391280000
C        5.732810000     -1.206038000      2.812211000
H        6.422641000     -0.482103000      3.262848000
H        4.772756000     -0.696060000      2.697248000
H        5.606158000     -2.028853000      3.520709000
C        6.870460000     -0.443745000     -2.062287000
H        7.727176000      0.237666000     -1.989019000
H        6.993248000     -1.028422000     -2.978033000
H        5.979232000      0.179732000     -2.163846000
C       -1.379290000      0.159462000     -0.879496000
H       -1.295592000     -0.088125000     -1.940473000
H       -1.207750000      1.190347000     -0.550731000
C       -1.546019000      0.356091000      2.348176000
H       -0.735871000     -0.120542000      2.917332000
H       -1.097184000      1.165149000      1.767932000
H       -2.233261000      0.796447000      3.077726000
C       -3.258588000     -2.038512000      3.404203000
H       -3.808304000     -1.179589000      3.805559000
H       -3.880513000     -2.926229000      3.546921000
H       -2.362964000     -2.160247000      4.028047000
C       -3.771721000     -4.039349000      0.913740000
H       -3.039205000     -4.841654000      0.754935000
H       -4.275751000     -4.234295000      1.864159000
H       -4.517518000     -4.131723000      0.116162000
C       -2.342610000     -2.791847000     -1.607220000
H       -2.324734000     -2.106762000     -2.460042000
H       -1.379794000     -3.323245000     -1.594325000
H       -3.119258000     -3.536401000     -1.796120000
C        7.417984000     -2.596723000     -0.892706000
C        7.446799000     -3.406718000      0.236685000
H        7.916286000     -4.385613000      0.192377000
C        6.889845000     -2.955211000      1.428849000
C        6.406070000      1.478815000      0.778269000
H        7.444553000      1.250559000      1.001107000
C        5.941121000      2.783692000      0.864511000
H        6.609644000      3.587863000      1.157549000
C        4.613813000      3.048934000      0.568650000
H        4.233954000      4.064871000      0.627697000
C        0.228036000      3.341571000      0.710411000
C        0.760363000      3.497494000     -1.633349000
H        0.494359000      3.801130000     -2.642805000
C       -0.118701000      3.730137000     -0.580016000
H       -1.071097000      4.220095000     -0.763331000
H       -0.454971000      3.524739000      1.535988000
H        6.933794000     -3.575491000      2.320588000
H        7.877335000     -2.934737000     -1.818257000
C        3.049721000     -1.964043000      0.859098000
H        4.021938000     -2.453779000      0.928900000
H        2.754373000     -1.564657000      1.831989000
H        2.298193000     -2.695571000      0.546975000
C        3.649972000     -1.443143000     -1.905547000
H        3.767967000     -0.702711000     -2.700091000
H        4.592762000     -1.964925000     -1.732469000
H        2.887923000     -2.164714000     -2.214669000
105
4aXyl_conformer E(RPBE1PBE) =  -2828.73974001
Au       0.912044000      0.206717000     -0.753573000
Rh      -4.193256000     -0.259718000     -0.047759000
P        3.036920000     -0.625483000     -0.271411000
P       -5.416338000      1.328872000      1.042879000
P       -5.969799000     -1.378986000     -0.935178000
C        4.413444000      0.543129000      0.120000000
C        5.727174000      0.111900000      0.433794000
C       -1.922408000     -0.164064000     -0.304103000
C        4.146142000      1.931206000      0.095021000
C       -2.424369000     -1.465449000     -0.657584000
C        2.827156000      2.567739000     -0.207518000
C        2.522705000      2.933962000     -1.532382000
C       -2.279343000      0.072835000      1.062924000
C       -2.970722000     -2.073356000      0.540885000
C        6.156039000     -1.316324000      0.516851000
C        1.981855000      2.943800000      0.853428000
C       -2.898498000     -1.127662000      1.593575000
C        6.717644000     -1.943526000     -0.610119000
C        6.104905000     -1.981968000      1.755826000
H       -4.431879000      0.715658000     -1.260599000
C       -7.109753000     -2.123370000      0.285827000
H       -7.499878000     -1.352053000      0.954917000
H       -7.942391000     -2.632692000     -0.210580000
H       -6.552875000     -2.848895000      0.887165000
C       -5.534697000     -2.811252000     -1.982354000
H       -4.988221000     -3.559876000     -1.408194000
H       -6.449813000     -3.264722000     -2.377423000
H       -4.911945000     -2.474908000     -2.814809000
C       -7.064032000     -0.481333000     -2.090028000
H       -7.830198000     -1.163406000     -2.472696000
H       -7.551085000      0.367250000     -1.612171000
H       -6.461528000     -0.113515000     -2.925534000
C       -7.124677000      1.716603000      0.523881000
H       -7.121510000      2.092546000     -0.502108000
H       -7.774063000      0.841068000      0.589750000
H       -7.520483000      2.497426000      1.181292000
C       -4.669018000      2.993375000      0.926856000
H       -5.269447000      3.720214000      1.484010000
H       -3.652317000      2.989629000      1.322804000
H       -4.629209000      3.287190000     -0.125836000
C       -5.623923000      1.096462000      2.843709000
H       -4.649071000      1.109303000      3.334908000
H       -6.239924000      1.901299000      3.258054000
H       -6.105120000      0.135121000      3.043271000
C        3.419988000      2.521856000     -2.663332000
H        3.032290000      2.880024000     -3.620381000
H        4.435854000      2.912121000     -2.536294000
H        3.503823000      1.430015000     -2.719507000
C        2.297511000      2.541359000      2.265373000
H        3.265069000      2.937608000      2.592785000
H        1.530159000      2.903389000      2.954531000
H        2.354332000      1.450591000      2.362720000
C        5.642713000     -1.276032000      2.999422000
H        6.445661000     -0.647704000      3.404154000
H        4.792459000     -0.616127000      2.810869000
H        5.361174000     -1.993581000      3.774748000
C        6.914747000     -1.197420000     -1.899896000
H        7.840829000     -0.610413000     -1.864205000
H        6.994599000     -1.888089000     -2.743791000
H        6.103315000     -0.494097000     -2.101512000
C       -1.082415000      0.698510000     -1.150875000
H       -1.299394000      0.553769000     -2.213891000
H       -1.212089000      1.759402000     -0.911827000
C       -1.785098000      1.215444000      1.880806000
H       -0.805818000      0.959858000      2.308480000
H       -1.644230000      2.111333000      1.272922000
H       -2.455804000      1.452344000      2.711161000
C       -3.182849000     -1.420226000      3.028919000
H       -3.233738000     -0.508734000      3.626918000
H       -4.118782000     -1.970338000      3.158262000
H       -2.378437000     -2.038701000      3.449004000
C       -3.368916000     -3.500295000      0.727244000
H       -2.629228000     -4.000077000      1.365335000
H       -4.340243000     -3.600481000      1.220721000
H       -3.399511000     -4.045765000     -0.217070000
C       -2.099964000     -2.156306000     -1.939553000
H       -2.296659000     -1.516962000     -2.804386000
H       -1.030388000     -2.409486000     -1.959818000
H       -2.665272000     -3.081406000     -2.064676000
C        7.135886000     -3.273227000     -0.503785000
C        7.032176000     -3.958201000      0.701626000
H        7.354823000     -4.993638000      0.768554000
C        6.532307000     -3.310459000      1.826259000
C        6.724212000      1.052380000      0.701793000
H        7.722658000      0.695391000      0.938672000
C        6.457248000      2.414117000      0.669173000
H        7.243470000      3.133964000      0.877268000
C        5.174432000      2.843095000      0.369326000
H        4.945659000      3.904706000      0.341470000
C        0.838598000      3.695502000      0.570902000
C        1.367412000      3.680112000     -1.778223000
H        1.130260000      3.964114000     -2.800521000
C        0.533217000      4.067400000     -0.734291000
H       -0.355832000      4.657859000     -0.938861000
H        0.188349000      3.994218000      1.389417000
H        6.475563000     -3.834339000      2.777196000
H        7.551906000     -3.767853000     -1.377981000
C        2.856793000     -1.800297000      1.117343000
H        3.744938000     -2.416461000      1.265022000
H        2.616702000     -1.258186000      2.034997000
H        2.007338000     -2.445156000      0.870991000
C        3.572075000     -1.691846000     -1.654354000
H        3.817950000     -1.080201000     -2.525495000
H        4.420106000     -2.324361000     -1.387760000
H        2.716239000     -2.323603000     -1.911585000
105
TS8_Xyl E(RPBE1PBE) =  -2828.69531977
Rh      -4.129608000      0.103250000      0.584100000
C       -1.977461000      0.803410000      0.304319000
C       -1.686156000      0.830350000     -1.058128000
C       -1.182486000     -0.487327000     -1.425734000
C       -1.245654000     -1.320420000     -0.240513000
C       -1.735680000     -0.536804000      0.827485000
C       -2.484620000      1.930977000      1.149623000
H       -1.966187000      1.995936000      2.110889000
H       -3.569945000      1.840193000      1.458934000
H       -2.423025000      2.891198000      0.633211000
C       -1.918890000      1.948913000     -2.022944000
H       -2.036921000      2.906847000     -1.506471000
H       -2.824372000      1.790456000     -2.624665000
H       -1.085027000      2.056502000     -2.724849000
C       -1.334002000     -1.029272000     -2.827682000
H       -0.805236000     -1.978842000     -2.954469000
H       -0.951164000     -0.331217000     -3.578501000
H       -2.394409000     -1.205485000     -3.058392000
C       -0.893685000     -2.776186000     -0.208640000
H       -1.726310000     -3.405640000     -0.552060000
H       -0.631971000     -3.107574000      0.800479000
H       -0.041267000     -2.998063000     -0.857629000
C       -1.578208000     -0.849400000      2.290498000
H       -1.572054000     -1.927100000      2.472427000
H       -2.387729000     -0.424366000      2.893425000
H       -0.633314000     -0.447886000      2.683851000
P       -4.908997000     -1.929717000      0.277050000
P       -6.097640000      1.073554000      0.259824000
C       -7.507827000      0.921161000      1.418229000
H       -8.307818000      1.609924000      1.126025000
H       -7.167552000      1.172776000      2.426957000
H       -7.902118000     -0.096307000      1.428746000
C       -6.855406000      0.788879000     -1.382579000
H       -7.102244000     -0.264932000     -1.529768000
H       -6.135347000      1.083377000     -2.151661000
H       -7.766111000      1.387428000     -1.492760000
C       -5.861566000      2.892295000      0.227897000
H       -5.069323000      3.145398000     -0.482327000
H       -5.574496000      3.250272000      1.220690000
H       -6.788788000      3.389845000     -0.076075000
C       -4.115178000     -3.141786000      1.395923000
H       -3.035634000     -3.140660000      1.252384000
H       -4.332201000     -2.872187000      2.433235000
H       -4.508317000     -4.144779000      1.196636000
C       -6.665382000     -2.369045000      0.556470000
H       -6.935850000     -2.151380000      1.592977000
H       -7.333318000     -1.820444000     -0.110148000
H       -6.798061000     -3.440777000      0.374350000
C       -4.614214000     -2.628643000     -1.389349000
H       -3.549831000     -2.572660000     -1.624571000
H       -4.944912000     -3.672133000     -1.435977000
H       -5.163203000     -2.041836000     -2.131495000
Au       0.958357000     -0.081791000     -1.097928000
P        3.237970000      0.175444000     -1.102398000
C        4.088492000      0.388003000      0.525617000
C        4.727190000     -0.684780000      1.189888000
C        5.441986000     -0.441519000      2.367776000
H        5.929170000     -1.279870000      2.857731000
C        5.514444000      0.828931000      2.919528000
H        6.078367000      1.001273000      3.831534000
C        4.816748000      1.866998000      2.317205000
H        4.807279000      2.855718000      2.767165000
C        4.084130000      1.661866000      1.145460000
C        3.238311000      2.798156000      0.678018000
C        3.805119000      3.890860000     -0.002626000
C        2.967945000      4.922861000     -0.434261000
H        3.397979000      5.758496000     -0.980752000
C        1.063045000      3.840794000      0.564812000
H        0.005025000      3.835096000      0.814316000
C        1.870190000      2.792706000      1.015131000
C        4.622015000     -2.109170000      0.764572000
C        3.433207000     -2.814313000      1.030857000
C        3.334226000     -4.144137000      0.611301000
H        2.416203000     -4.692583000      0.808617000
C        5.583602000     -4.077922000     -0.246222000
H        6.420204000     -4.569721000     -0.736140000
C        5.718222000     -2.748451000      0.157018000
C        3.955433000     -1.238472000     -2.010331000
H        3.559411000     -1.147636000     -3.027179000
H        3.643942000     -2.198154000     -1.602269000
H        5.045557000     -1.176854000     -2.049882000
C        3.791525000      1.527323000     -2.198781000
H        4.880068000      1.626061000     -2.173725000
H        3.319817000      2.475091000     -1.948064000
H        3.483801000      1.240061000     -3.208910000
C        4.395055000     -4.769669000     -0.034704000
H        4.301743000     -5.802608000     -0.358912000
C        1.602300000      4.890139000     -0.171579000
H        0.962276000      5.696781000     -0.518871000
C        7.004411000     -2.012636000     -0.088689000
H        6.831643000     -1.042077000     -0.566097000
H        7.535465000     -1.809276000      0.848182000
H        7.669603000     -2.597356000     -0.729259000
C        2.281551000     -2.173555000      1.753423000
H        1.701963000     -1.522027000      1.086136000
H        1.600370000     -2.935920000      2.140379000
H        2.622012000     -1.556832000      2.590497000
C        5.282495000      3.966301000     -0.264556000
H        5.496617000      4.633229000     -1.104148000
H        5.813013000      4.359386000      0.611337000
H        5.713550000      2.985546000     -0.480496000
C        1.284269000      1.715723000      1.883191000
H        0.303521000      2.019237000      2.254962000
H        1.153248000      0.775967000      1.331495000
H        1.927403000      1.500266000      2.742068000
105
Agostic_AuXyl E(RPBE1PBE) =  -2828.70556203
Rh      -3.810757000      0.068572000      0.609126000
C       -1.457170000     -0.738022000     -2.275455000
C       -1.177240000     -1.164168000     -0.895224000
C       -1.682813000     -0.063342000     -0.059598000
C       -2.142022000      0.977828000     -0.905638000
C       -1.988039000      0.535355000     -2.276073000
C       -1.280207000     -1.641654000     -3.452065000
H       -0.402121000     -2.284570000     -3.336771000
H       -1.168918000     -1.082645000     -4.385825000
H       -2.150920000     -2.302477000     -3.572015000
C       -1.407131000     -2.604532000     -0.481803000
H       -2.471473000     -2.869873000     -0.557156000
H       -1.098157000     -2.774137000      0.554795000
H       -0.843595000     -3.302781000     -1.108037000
C       -1.570208000      0.034112000      1.420172000
H       -0.986315000     -0.789621000      1.835793000
H       -2.562720000     -0.095470000      1.997607000
H       -1.172661000      0.987064000      1.778007000
C       -2.284672000      2.425963000     -0.540929000
H       -2.398085000      2.573181000      0.536559000
H       -3.147521000      2.885807000     -1.033789000
H       -1.393157000      2.984831000     -0.863413000
C       -2.326464000      1.379041000     -3.462837000
H       -1.910854000      2.390311000     -3.373290000
H       -3.410914000      1.494713000     -3.594012000
H       -1.937420000      0.944665000     -4.388169000
P       -5.367429000     -0.222107000     -0.946620000
P       -5.296633000      0.342417000      2.273491000
C       -6.251839000     -1.060748000      2.959606000
H       -6.827073000     -0.739159000      3.834458000
H       -5.557788000     -1.852412000      3.256642000
H       -6.935228000     -1.464827000      2.210292000
C       -6.562802000      1.645346000      2.040646000
H       -7.242523000      1.394091000      1.223057000
H       -6.058713000      2.584746000      1.794952000
H       -7.144576000      1.779434000      2.959032000
C       -4.429279000      0.957555000      3.768243000
H       -3.861565000      1.858523000      3.517402000
H       -3.733715000      0.195416000      4.131951000
H       -5.146249000      1.195009000      4.561459000
C       -4.823911000     -1.270496000     -2.340310000
H       -3.902272000     -0.873561000     -2.766776000
H       -4.632562000     -2.282390000     -1.971487000
H       -5.604133000     -1.307221000     -3.107801000
C       -6.950045000     -1.048240000     -0.533893000
H       -6.746569000     -2.037476000     -0.114373000
H       -7.532853000     -0.470994000      0.187033000
H       -7.545267000     -1.166787000     -1.445737000
C       -5.932895000      1.318262000     -1.753939000
H       -5.068753000      1.859351000     -2.146630000
H       -6.630382000      1.101708000     -2.570135000
H       -6.427331000      1.952908000     -1.013449000
Au       0.931733000     -0.663333000     -0.890052000
P        3.142957000     -0.008373000     -1.002666000
C        3.981744000      0.278626000      0.619406000
C        4.341453000     -0.845065000      1.405411000
C        5.025218000     -0.663648000      2.609413000
H        5.297780000     -1.542208000      3.187583000
C        5.332846000      0.607082000      3.076344000
H        5.865242000      0.735575000      4.014164000
C        4.917147000      1.710966000      2.347767000
H        5.103525000      2.714262000      2.720545000
C        4.232147000      1.570823000      1.134878000
C        3.751407000      2.838579000      0.513850000
C        4.653656000      3.666256000     -0.178672000
C        4.183298000      4.854059000     -0.741389000
H        4.872795000      5.487677000     -1.293686000
C        1.973097000      4.419479000      0.109066000
H        0.935407000      4.719127000      0.234463000
C        2.407703000      3.220875000      0.681887000
C        3.961109000     -2.247038000      1.062494000
C        2.678310000     -2.705052000      1.422282000
C        2.314323000     -4.013249000      1.093076000
H        1.321418000     -4.368798000      1.357171000
C        4.501385000     -4.425182000      0.173135000
H        5.215925000     -5.098414000     -0.293718000
C        4.898165000     -3.121615000      0.484213000
C        4.187897000     -1.144265000     -1.980365000
H        3.785499000     -1.123263000     -2.997907000
H        4.139592000     -2.166171000     -1.609439000
H        5.224261000     -0.796340000     -2.000573000
C        3.262296000      1.470300000     -2.069341000
H        4.292191000      1.823260000     -2.156123000
H        2.611383000      2.278834000     -1.740993000
H        2.920455000      1.128492000     -3.051917000
C        3.212449000     -4.863692000      0.456130000
H        2.914685000     -5.877390000      0.201984000
C        2.850161000      5.227715000     -0.605945000
H        2.497056000      6.154711000     -1.049463000
C        6.309296000     -2.681161000      0.215874000
H        6.358347000     -1.648313000     -0.138231000
H        6.910282000     -2.729741000      1.132106000
H        6.786864000     -3.326458000     -0.526353000
C        1.741666000     -1.836948000      2.213347000
H        1.566359000     -0.871340000      1.726753000
H        0.776509000     -2.331915000      2.347849000
H        2.155622000     -1.627152000      3.207085000
C        6.091602000      3.266894000     -0.349125000
H        6.609389000      3.956897000     -1.020176000
H        6.625680000      3.262420000      0.607450000
H        6.181461000      2.255498000     -0.761677000
C        1.434292000      2.359021000      1.434472000
H        0.526935000      2.921534000      1.670588000
H        1.135521000      1.484917000      0.838804000
H        1.860355000      1.981287000      2.369206000
105
TS9_Xyl E(RPBE1PBE) =  -2828.68679205
Rh      -3.759794000      0.026977000      0.662567000
C       -1.456956000     -0.742739000     -2.346603000
C       -1.147236000     -1.126816000     -0.964367000
C       -1.628391000      0.001867000     -0.145207000
C       -2.141973000      1.001327000     -1.020325000
C       -2.004290000      0.526796000     -2.374143000
C       -1.291213000     -1.672690000     -3.503391000
H       -0.415801000     -2.317189000     -3.378966000
H       -1.184586000     -1.136113000     -4.450669000
H       -2.166623000     -2.330896000     -3.600603000
C       -1.373822000     -2.554048000     -0.504638000
H       -2.442126000     -2.813272000     -0.539596000
H       -1.034060000     -2.700115000      0.525208000
H       -0.835471000     -3.272143000     -1.130552000
C       -1.718073000      0.067768000      1.295729000
H       -1.190080000     -0.710897000      1.844340000
H       -3.095202000     -0.828653000      1.785480000
H       -1.607220000      1.040821000      1.776256000
C       -2.369540000      2.445275000     -0.683337000
H       -2.516274000      2.603162000      0.388416000
H       -3.242243000      2.851456000     -1.204270000
H       -1.502161000      3.045638000     -0.994547000
C       -2.383325000      1.328038000     -3.578225000
H       -1.988151000      2.349855000     -3.526187000
H       -3.472511000      1.415766000     -3.690169000
H       -2.003269000      0.875061000     -4.498186000
P       -5.443044000     -0.203841000     -0.917169000
P       -5.126759000      0.362854000      2.384547000
C       -6.100423000     -1.023801000      3.067144000
H       -6.693255000     -0.688205000      3.924443000
H       -5.416359000     -1.814507000      3.388505000
H       -6.766785000     -1.432942000      2.305123000
C       -6.362618000      1.690060000      2.146054000
H       -7.097474000      1.405418000      1.390221000
H       -5.853118000      2.599280000      1.813367000
H       -6.883029000      1.895279000      3.087807000
C       -4.219909000      0.956131000      3.858723000
H       -3.668453000      1.867365000      3.609410000
H       -3.505503000      0.193162000      4.180463000
H       -4.913797000      1.171145000      4.678203000
C       -4.904328000     -1.295770000     -2.279059000
H       -3.966153000     -0.923360000     -2.696230000
H       -4.734623000     -2.301458000     -1.883039000
H       -5.667998000     -1.339805000     -3.062708000
C       -7.028253000     -0.990846000     -0.450212000
H       -6.830291000     -1.973270000     -0.012256000
H       -7.567657000     -0.383337000      0.279925000
H       -7.658730000     -1.117991000     -1.336736000
C       -6.003348000      1.311721000     -1.777575000
H       -5.147155000      1.802937000     -2.246840000
H       -6.749345000      1.077431000     -2.544494000
H       -6.438939000      2.002504000     -1.049818000
Au       0.958634000     -0.634919000     -0.963837000
P        3.178591000     -0.010102000     -1.008983000
C        3.941071000      0.269605000      0.652316000
C        4.259083000     -0.856463000      1.452809000
C        4.878885000     -0.678503000      2.691552000
H        5.121152000     -1.558856000      3.280385000
C        5.159888000      0.590760000      3.178740000
H        5.642241000      0.716343000      4.143650000
C        4.781990000      1.696778000      2.433030000
H        4.947752000      2.698996000      2.818265000
C        4.162885000      1.559975000      1.184856000
C        3.719648000      2.828590000      0.538542000
C        4.658131000      3.644064000     -0.119137000
C        4.222395000      4.830659000     -0.711458000
H        4.940815000      5.454864000     -1.236870000
C        1.973128000      4.418402000      0.043278000
H        0.933159000      4.726560000      0.119822000
C        2.373003000      3.222483000      0.646268000
C        3.895818000     -2.257606000      1.088108000
C        2.597019000     -2.716377000      1.383748000
C        2.249151000     -4.023456000      1.032777000
H        1.243884000     -4.378434000      1.245869000
C        4.478776000     -4.434095000      0.221488000
H        5.215163000     -5.106469000     -0.211551000
C        4.859853000     -3.131124000      0.553894000
C        4.249271000     -1.164906000     -1.934779000
H        3.896182000     -1.139883000     -2.970360000
H        4.167702000     -2.185204000     -1.565286000
H        5.290684000     -0.833266000     -1.906751000
C        3.365730000      1.463018000     -2.073262000
H        4.402942000      1.801934000     -2.118155000
H        2.712740000      2.281230000     -1.774804000
H        3.060355000      1.123160000     -3.068482000
C        3.177283000     -4.872864000      0.439290000
H        2.892179000     -5.885802000      0.168126000
C        2.887005000      5.213860000     -0.639526000
H        2.560400000      6.138869000     -1.106918000
C        6.281611000     -2.689633000      0.352164000
H        6.346489000     -1.660409000     -0.009937000
H        6.837022000     -2.727616000      1.297157000
H        6.796345000     -3.340994000     -0.359228000
C        1.622499000     -1.854158000      2.135263000
H        1.479876000     -0.879123000      1.657007000
H        0.648837000     -2.345737000      2.207757000
H        1.982014000     -1.664199000      3.153978000
C        6.099036000      3.232300000     -0.222428000
H        6.654384000      3.920145000     -0.865111000
H        6.586598000      3.219055000      0.758581000
H        6.199750000      2.221612000     -0.634650000
C        1.363714000      2.377476000      1.370552000
H        0.444856000      2.943174000      1.546984000
H        1.094613000      1.487704000      0.784554000
H        1.744104000      2.024851000      2.334426000
105
eta3Hydride_AuXyl E(RPBE1PBE) =  -2828.70861184
Rh      -3.768545000      0.064802000      0.592254000
C       -1.560005000     -0.038122000     -2.461127000
C       -1.175409000     -0.779471000     -1.238703000
C       -1.636545000      0.069506000     -0.126174000
C       -2.224468000      1.250690000     -0.678514000
C       -2.119597000      1.169612000     -2.129244000
C       -1.400381000     -0.620340000     -3.827206000
H       -0.416567000     -1.085995000     -3.952791000
H       -1.520516000      0.130805000     -4.612742000
H       -2.148796000     -1.404722000     -4.007677000
C       -1.414310000     -2.275288000     -1.182155000
H       -2.487964000     -2.501526000     -1.281656000
H       -1.076896000     -2.699584000     -0.231366000
H       -0.887407000     -2.804523000     -1.981985000
C       -1.780420000     -0.241966000      1.265966000
H       -1.448728000     -1.224157000      1.596520000
H       -3.878756000     -1.339260000      0.065786000
H       -1.567110000      0.544567000      1.993328000
C       -2.414183000      2.540115000      0.072854000
H       -2.936341000      2.415817000      1.037709000
H       -2.991560000      3.258926000     -0.512801000
H       -1.446101000      3.000445000      0.314157000
C       -2.521074000      2.280085000     -3.045592000
H       -1.974092000      3.205608000     -2.823252000
H       -3.589204000      2.518934000     -2.964651000
H       -2.324634000      2.028546000     -4.091345000
P       -5.592204000      0.506514000     -0.788101000
P       -4.780396000     -0.794044000      2.436926000
C       -5.823262000     -2.278634000      2.238087000
H       -6.222619000     -2.593639000      3.207550000
H       -5.219543000     -3.088392000      1.818030000
H       -6.651821000     -2.072647000      1.558087000
C       -5.879411000      0.404206000      3.277157000
H       -6.688806000      0.705119000      2.606684000
H       -5.302307000      1.294866000      3.544773000
H       -6.306589000     -0.030307000      4.187237000
C       -3.660990000     -1.304441000      3.789663000
H       -3.019008000     -0.467182000      4.077225000
H       -3.026958000     -2.126740000      3.447101000
H       -4.236251000     -1.633309000      4.661702000
C       -5.346227000     -0.075848000     -2.503770000
H       -4.389562000      0.286847000     -2.887075000
H       -5.315450000     -1.169976000     -2.500192000
H       -6.160277000      0.259278000     -3.154666000
C       -7.238201000     -0.205418000     -0.416282000
H       -7.181633000     -1.296935000     -0.443933000
H       -7.576348000      0.106202000      0.575492000
H       -7.970412000      0.126033000     -1.160227000
C       -6.000188000      2.281923000     -0.983841000
H       -5.125414000      2.830789000     -1.340774000
H       -6.823011000      2.416300000     -1.693961000
H       -6.295479000      2.696574000     -0.014759000
Au       0.927606000     -0.347421000     -1.104182000
P        3.176573000      0.177881000     -1.024192000
C        3.954223000      0.051968000      0.648532000
C        4.214512000     -1.234529000      1.184917000
C        4.855780000     -1.357304000      2.419494000
H        5.053601000     -2.354418000      2.802967000
C        5.212565000     -0.238207000      3.159659000
H        5.711122000     -0.348029000      4.118229000
C        4.886218000      1.019619000      2.676654000
H        5.107370000      1.906395000      3.264113000
C        4.248394000      1.184438000      1.441356000
C        3.856600000      2.580827000      1.096364000
C        4.825426000      3.486975000      0.628267000
C        4.435317000      4.791477000      0.320511000
H        5.176087000      5.490352000     -0.059897000
C        2.172813000      4.305586000      0.986163000
H        1.145919000      4.628791000      1.139424000
C        2.526297000      2.990670000      1.302777000
C        3.763161000     -2.505333000      0.543634000
C        2.439501000     -2.937445000      0.760897000
C        2.008986000     -4.119247000      0.152444000
H        0.984285000     -4.448626000      0.305387000
C        4.203925000     -4.484494000     -0.767226000
H        4.894715000     -5.094559000     -1.343974000
C        4.667800000     -3.305517000     -0.177052000
C        4.200812000     -0.797069000     -2.181557000
H        3.866877000     -0.523283000     -3.187259000
H        4.059510000     -1.867886000     -2.049065000
H        5.257522000     -0.537173000     -2.075600000
C        3.443817000      1.835585000     -1.745177000
H        4.497619000      2.121899000     -1.721650000
H        2.831858000      2.601728000     -1.272323000
H        3.126561000      1.735234000     -2.788524000
C        2.878702000     -4.880203000     -0.622074000
H        2.529038000     -5.794666000     -1.093605000
C        3.115947000      5.198744000      0.489897000
H        2.825202000      6.216649000      0.244666000
C        6.115566000     -2.923948000     -0.301573000
H        6.250988000     -1.845282000     -0.412025000
H        6.671717000     -3.221652000      0.595843000
H        6.579782000     -3.422548000     -1.156695000
C        1.523230000     -2.194164000      1.690642000
H        1.453995000     -1.130983000      1.439387000
H        0.515842000     -2.616643000      1.658930000
H        1.886967000     -2.259200000      2.723551000
C        6.249098000      3.054680000      0.421575000
H        6.833115000      3.849967000     -0.048605000
H        6.733769000      2.794412000      1.368966000
H        6.310171000      2.164126000     -0.214655000
C        1.484169000      2.044138000      1.828685000
H        0.604248000      2.594188000      2.173571000
H        1.151015000      1.344711000      1.048927000
H        1.862186000      1.441535000      2.660289000
162
TS11 E(RPBE1PBE) =  -5204.51758402
Au       0.764203000      0.724342000      0.813496000
P        2.890806000      0.032011000      0.122720000
C        5.938236000     -0.380367000     -1.086906000
C        5.823619000     -0.971980000     -2.363717000
C        5.416382000      1.003642000     -0.851348000
C        6.652479000     -1.036994000     -0.063775000
C        4.147542000      1.315884000     -0.301019000
C        1.524706000      3.690272000     -0.242336000
C        5.167795000     -0.236105000     -3.520814000
C        3.817769000      2.673720000     -0.075781000
C        2.560266000      3.176327000      0.560659000
C        3.620796000     -1.112368000      1.338838000
C        1.546001000      3.550800000     -1.753108000
C        2.654414000     -1.014626000     -1.352012000
C        2.480906000      3.271649000      1.965548000
C        3.553377000      2.688763000      2.866669000
C        6.920283000     -0.364231000      1.273125000
H        4.493121000      0.514756000     -3.092935000
H        4.447512000     -1.678590000      0.906883000
H        3.957468000     -0.561608000      2.219060000
H        2.831120000     -1.802727000      1.646609000
H        2.408184000      2.927764000     -2.015806000
H        3.565063000     -1.550738000     -1.620749000
H        2.312266000     -0.399758000     -2.187882000
H        1.871778000     -1.736822000     -1.105887000
H        6.121853000      0.368016000      1.441371000
C        7.176534000     -2.307064000     -0.319163000
H        7.716216000     -2.829215000      0.466726000
C        7.034813000     -2.929702000     -1.556925000
C        6.366410000     -2.240256000     -2.569454000
H        6.266451000     -2.704728000     -3.546863000
C        6.293987000      2.039720000     -1.187304000
H        7.262361000      1.781204000     -1.604430000
C        5.957083000      3.370809000     -0.987563000
H        6.653706000      4.159884000     -1.255362000
C        4.728277000      3.678568000     -0.426515000
H        4.454094000      4.713027000     -0.241958000
C        1.381142000      3.911738000      2.536797000
H        1.322604000      3.987038000      3.620172000
C        0.356320000      4.454450000      1.759772000
C        0.443201000      4.324665000      0.375784000
H       -0.360698000      4.722768000     -0.240249000
N       -2.060041000     -2.404576000      2.142972000
S       -3.545046000     -2.960319000      2.349488000
S       -0.744064000     -2.996666000      2.842604000
O       -3.861832000     -3.453536000      3.685217000
O       -4.450897000     -2.007618000      1.712898000
O       -0.928250000     -4.174264000      3.686498000
O        0.088311000     -1.901980000      3.332872000
C        0.159754000     -3.625531000      1.357727000
C       -3.641405000     -4.453881000      1.262195000
F       -0.433227000     -4.715407000      0.880013000
F        1.408507000     -3.935327000      1.706464000
F        0.203900000     -2.708502000      0.392560000
F       -3.002465000     -5.479717000      1.810759000
F       -3.096977000     -4.199896000      0.071021000
F       -4.918676000     -4.786979000      1.082149000
H        4.250444000      2.126029000      2.236359000
C        1.727138000      4.907104000     -2.435260000
H        1.764989000      4.791276000     -3.524186000
H        0.894359000      5.578846000     -2.197431000
H        2.653501000      5.393698000     -2.112731000
C        0.292058000      2.839259000     -2.265946000
H       -0.607053000      3.441583000     -2.097896000
H        0.370899000      2.650608000     -3.342763000
H        0.149629000      1.881091000     -1.753179000
C        6.224160000      0.503246000     -4.348923000
H        6.939468000     -0.207141000     -4.779003000
H        5.751731000      1.048498000     -5.173758000
H        6.785937000      1.222059000     -3.746726000
C        4.345049000     -1.140618000     -4.439173000
H        3.779417000     -0.529351000     -5.150371000
H        4.985417000     -1.807451000     -5.026470000
H        3.633855000     -1.760403000     -3.885397000
C        8.246277000      0.402393000      1.218802000
H        8.246834000      1.155858000      0.426724000
H        8.434025000      0.910922000      2.171076000
H        9.078807000     -0.285369000      1.031610000
C        6.934305000     -1.324637000      2.461957000
H        7.814994000     -1.975720000      2.445349000
H        6.973963000     -0.754243000      3.395973000
H        6.046049000     -1.961918000      2.493624000
C        4.352600000      3.792466000      3.560373000
H        4.822902000      4.459482000      2.830037000
H        3.705665000      4.400044000      4.203448000
H        5.142653000      3.363471000      4.186862000
C        2.960005000      1.708963000      3.880550000
H        2.353575000      0.945678000      3.379758000
H        3.756940000      1.207585000      4.441318000
H        2.316298000      2.220260000      4.604596000
C       -0.829035000      5.139302000      2.404872000
H       -1.493984000      5.464161000      1.593703000
C       -0.401898000      6.381195000      3.188893000
H        0.126478000      7.094948000      2.548123000
H       -1.273884000      6.888011000      3.617150000
H        0.266434000      6.113146000      4.015050000
C       -1.611428000      4.172339000      3.295721000
H       -1.900229000      3.271807000      2.745360000
H       -1.009991000      3.856086000      4.155503000
H       -2.519974000      4.648551000      3.681188000
C        7.599411000     -4.313457000     -1.798409000
H        8.079209000     -4.633457000     -0.864539000
C        8.665510000     -4.300411000     -2.895273000
H        9.101075000     -5.297591000     -3.022473000
H        8.237508000     -3.998862000     -3.857972000
H        9.475004000     -3.603362000     -2.655082000
C        6.490836000     -5.315584000     -2.124829000
H        5.739263000     -5.349022000     -1.329260000
H        5.980780000     -5.048729000     -3.057385000
H        6.903745000     -6.322981000     -2.246644000
Rh      -4.836412000      0.558638000     -1.367333000
C       -3.442697000      2.261006000     -0.833951000
C       -3.603598000      2.245358000     -2.247113000
C       -3.101337000      0.987049000     -2.739651000
C       -2.632276000      0.231737000     -1.626241000
C       -2.777382000      1.036754000     -0.429573000
C       -3.627899000      3.435283000      0.066313000
H       -2.652015000      3.898417000      0.256945000
H       -4.043119000      3.147392000      1.036442000
H       -4.274277000      4.195159000     -0.376903000
C       -4.089715000      3.372420000     -3.095081000
H       -4.794201000      4.006864000     -2.550700000
H       -4.590830000      3.006666000     -3.995365000
H       -3.252464000      4.006728000     -3.415804000
C       -2.966747000      0.620717000     -4.179494000
H       -2.062218000      1.072464000     -4.607725000
H       -3.820382000      0.974016000     -4.764757000
H       -2.886274000     -0.460945000     -4.312851000
C       -1.822616000     -1.018273000     -1.656177000
H       -1.897736000     -1.541564000     -2.610756000
H       -2.104346000     -1.704991000     -0.854735000
H       -0.766983000     -0.754557000     -1.493813000
C       -2.419908000      0.653453000      0.857024000
H       -2.230474000     -0.388815000      1.088982000
H       -2.729111000      1.270594000      1.696815000
H       -0.840935000      1.012517000      1.156633000
P       -5.720930000     -1.394271000     -2.076591000
P       -6.810889000      1.291866000     -0.531643000
C       -7.172466000      0.713448000      1.171586000
H       -8.114424000      1.135308000      1.539828000
H       -6.354266000      1.021047000      1.829608000
H       -7.228680000     -0.377440000      1.192751000
C       -8.393137000      0.950800000     -1.398386000
H       -8.595289000     -0.120022000     -1.462406000
H       -8.343465000      1.359062000     -2.412134000
H       -9.219252000      1.429396000     -0.861583000
C       -6.977367000      3.106964000     -0.332555000
H       -6.809664000      3.604057000     -1.292362000
H       -6.248331000      3.477145000      0.389814000
H       -7.982945000      3.351304000      0.026161000
C       -4.527490000     -2.669384000     -2.628893000
H       -3.918881000     -2.282128000     -3.449402000
H       -3.873823000     -2.956276000     -1.804805000
H       -5.070221000     -3.554366000     -2.978714000
C       -6.734879000     -2.393355000     -0.919716000
H       -6.131326000     -2.632690000     -0.039925000
H       -7.617864000     -1.841776000     -0.589537000
H       -7.059586000     -3.321449000     -1.403034000
C       -6.774426000     -1.312381000     -3.579596000
H       -6.181290000     -0.886511000     -4.394906000
H       -7.110022000     -2.314945000     -3.867835000
H       -7.646035000     -0.674756000     -3.423909000
120
TS12 E(RPBE1PBE) =  -4654.69238700
Au       1.036941000     -0.045138000     -0.070403000
P        3.005068000      0.939285000     -0.723283000
C        2.630525000      4.173111000     -0.869594000
C        1.230642000      4.191909000     -0.723874000
C        3.457311000      3.605393000      0.232327000
C        3.245377000      4.729235000     -2.004861000
C        3.632615000      2.220447000      0.453305000
C        3.220772000     -0.178544000      2.772423000
C        0.569299000      3.676491000      0.523290000
C        4.260713000      1.799815000      1.652324000
C        4.330737000      0.378455000      2.106617000
C        4.382231000     -0.208996000     -1.063311000
C        2.006889000      0.646947000      3.094741000
C        2.782678000      1.620766000     -2.403130000
C        5.524563000     -0.353703000      1.970828000
C        6.752395000      0.264524000      1.364108000
C        4.741251000      4.743395000     -2.141444000
H        1.014425000      4.115083000      1.422751000
H        5.276837000      0.351353000     -1.348745000
H        4.598578000     -0.854547000     -0.215474000
H        4.067359000     -0.827128000     -1.908231000
H        1.704294000      1.285632000      2.260580000
H        3.677953000      2.139486000     -2.752411000
H        1.911805000      2.269656000     -2.479057000
H        2.615880000      0.742261000     -3.034847000
H        7.302461000      0.849274000      2.111631000
H        5.170197000      3.745485000     -1.994711000
C        2.439210000      5.240355000     -3.023785000
H        2.908079000      5.652713000     -3.913756000
C        1.052539000      5.219027000     -2.913164000
H        0.436770000      5.613445000     -3.716914000
C        0.455006000      4.709340000     -1.764937000
H       -0.627368000      4.717623000     -1.662895000
C        4.005747000      4.526500000      1.131510000
H        3.863174000      5.585585000      0.935598000
C        4.691797000      4.109772000      2.262248000
H        5.113312000      4.837083000      2.949897000
C        4.794301000      2.750726000      2.525803000
H        5.279837000      2.403177000      3.433472000
C        5.562372000     -1.674328000      2.425362000
H        6.476511000     -2.249856000      2.301759000
C        4.449961000     -2.252772000      3.026999000
H        4.486500000     -3.286124000      3.360434000
C        3.293572000     -1.503690000      3.210584000
H        2.429586000     -1.945654000      3.699443000
N       -0.014529000     -2.950985000     -0.540561000
S       -0.340101000     -3.399346000     -2.093055000
S        0.543483000     -3.984954000      0.606553000
O        0.092255000     -4.759324000     -2.367079000
O       -1.661042000     -2.942959000     -2.477775000
O        0.030275000     -5.333628000      0.463918000
O        0.429856000     -3.274328000      1.869753000
C        2.365646000     -4.088048000      0.283635000
C        0.832510000     -2.320583000     -3.045464000
F        2.602200000     -4.703205000     -0.865074000
F        2.919347000     -4.772648000      1.276319000
F        2.889288000     -2.869836000      0.243108000
F        2.056402000     -2.389409000     -2.532193000
F        0.422698000     -1.058509000     -3.040655000
F        0.858498000     -2.763790000     -4.294712000
H        5.206677000      5.395258000     -1.393705000
H        5.038733000      5.100598000     -3.130683000
H       -0.499134000      3.906887000      0.519611000
H        0.671205000      2.587349000      0.615359000
H        1.161482000      0.007873000      3.363773000
H        2.212485000      1.308491000      3.946177000
H        7.430708000     -0.504712000      0.984746000
H        6.509604000      0.947588000      0.546422000
Rh      -4.134333000      0.469767000      0.385944000
C       -2.477446000      0.344820000     -1.214712000
C       -3.751832000     -0.043006000     -1.786198000
C       -4.193955000     -1.249777000     -1.164451000
C       -3.257810000     -1.550421000     -0.134543000
C       -2.169707000     -0.585651000     -0.192862000
C       -1.612249000      1.452794000     -1.722956000
H       -1.039126000      1.144856000     -2.609566000
H       -0.893650000      1.773064000     -0.964245000
H       -2.202130000      2.328475000     -2.012214000
C       -4.317009000      0.512625000     -3.053484000
H       -4.055589000      1.563480000     -3.196196000
H       -5.406497000      0.425911000     -3.087817000
H       -3.917895000     -0.040550000     -3.915038000
C       -5.316790000     -2.125837000     -1.615066000
H       -4.975005000     -2.858843000     -2.361437000
H       -6.124260000     -1.546832000     -2.073267000
H       -5.746855000     -2.690732000     -0.782374000
C       -3.256492000     -2.830977000      0.638927000
H       -4.233891000     -3.046511000      1.082793000
H       -2.517406000     -2.829675000      1.442829000
H       -3.005351000     -3.668187000     -0.024769000
C       -0.940292000     -0.637151000      0.648171000
H       -1.018364000     -1.398506000      1.426637000
H       -0.836940000      0.303136000      1.213637000
H       -0.164240000     -1.742971000     -0.115105000
P       -4.410008000      0.241075000      2.590082000
P       -5.291897000      2.375055000      0.299061000
C       -4.517716000      3.901252000      0.990104000
H       -5.185655000      4.766786000      0.906268000
H       -3.600067000      4.102869000      0.427557000
H       -4.243217000      3.759045000      2.036944000
C       -6.971128000      2.442620000      1.056343000
H       -6.938054000      2.163402000      2.111534000
H       -7.612718000      1.721718000      0.539992000
H       -7.409016000      3.443560000      0.967202000
C       -5.711034000      3.028082000     -1.366788000
H       -6.302234000      2.297513000     -1.924076000
H       -4.793588000      3.232469000     -1.924610000
H       -6.283875000      3.957620000     -1.276110000
C       -3.082610000     -0.668034000      3.483351000
H       -2.988828000     -1.683757000      3.095441000
H       -2.127377000     -0.153494000      3.346881000
H       -3.309383000     -0.720570000      4.554063000
C       -4.538778000      1.681790000      3.731348000
H       -3.611428000      2.260607000      3.683459000
H       -5.370467000      2.338396000      3.467135000
H       -4.684999000      1.332338000      4.759318000
C       -5.882441000     -0.734547000      3.116413000
H       -5.846066000     -1.712768000      2.626810000
H       -5.922262000     -0.874523000      4.203141000
H       -6.791623000     -0.226616000      2.780918000










































