134
Complex 7 (G (BS1) = -2666.846485) 
Au       2.610572000      0.006303000     -0.061875000
C        4.656512000      0.039694000      0.021644000
N        5.476138000      1.119179000     -0.122854000
N        5.516186000     -0.992953000      0.249307000
C        0.622311000     -0.003986000     -0.115084000
C        4.991764000      2.452224000     -0.345083000
C        4.465803000      3.161886000      0.744133000
C        4.413342000      2.594512000      2.148734000
H        4.734166000      1.546650000      2.109520000
C        2.993748000      2.612055000      2.708091000
H        2.608752000      3.634009000      2.798745000
H        2.970102000      2.164922000      3.707628000
H        2.303554000      2.049167000      2.069800000
C        5.377542000      3.340943000      3.069161000
H        6.408577000      3.300422000      2.700646000
H        5.363661000      2.909216000      4.075904000
H        5.101905000      4.398238000      3.159515000
C        3.991256000      4.452878000      0.496374000
H        3.576132000      5.030016000      1.319791000
C        4.037766000      5.000564000     -0.778159000
H        3.659997000      6.004962000     -0.949850000
C        4.558373000      4.267428000     -1.839538000
H        4.577511000      4.703835000     -2.834611000
C        5.043836000      2.973137000     -1.649230000
C        5.529029000      2.132208000     -2.814175000
H        6.269067000      1.417094000     -2.430687000
C        4.368510000      1.319987000     -3.395019000
H        3.863414000      0.716185000     -2.631663000
H        4.722233000      0.648112000     -4.185998000
H        3.612899000      1.983593000     -3.830494000
C        6.208739000      2.948609000     -3.906394000
H        5.500406000      3.600442000     -4.428948000
H        6.642113000      2.284274000     -4.660441000
H        7.012889000      3.578356000     -3.511998000
C        6.809240000      0.769084000      0.015954000
H        7.600637000      1.498442000     -0.060193000
C        6.834965000     -0.568240000      0.241901000
H        7.654679000     -1.252491000      0.397115000
C        5.098996000     -2.357194000      0.413167000
C        4.735579000     -3.087093000     -0.726962000
C        4.352109000     -4.418335000     -0.538101000
H        4.066455000     -5.012993000     -1.402716000
C        4.328027000     -4.983929000      0.728690000
H        4.025308000     -6.020265000      0.853522000
C        4.681262000     -4.228642000      1.842236000
H        4.645111000     -4.680490000      2.829816000
C        5.073471000     -2.895749000      1.711510000
C        5.384116000     -2.038341000      2.922899000
H        6.118835000     -1.280213000      2.620038000
C        4.124695000     -1.297264000      3.378870000
H        3.675348000     -0.709454000      2.569610000
H        4.352814000     -0.619691000      4.209749000
H        3.362612000     -2.005904000      3.722247000
C        5.990755000     -2.822747000      4.079491000
H        5.268697000     -3.514083000      4.527085000
H        6.307451000     -2.139773000      4.873744000
H        6.864099000     -3.406211000      3.770552000
C        4.752846000     -2.499217000     -2.123784000
H        4.999261000     -1.433715000     -2.048698000
C        5.829493000     -3.160100000     -2.981869000
H        6.824197000     -3.059972000     -2.533560000
H        5.862838000     -2.704036000     -3.977385000
H        5.633782000     -4.230473000     -3.115967000
C        3.379533000     -2.598315000     -2.782010000
H        3.072477000     -3.641690000     -2.917429000
H        3.392262000     -2.129673000     -3.771792000
H        2.612364000     -2.097400000     -2.180739000
C       -0.622326000      0.003802000     -0.115111000
Au      -2.610589000     -0.006413000     -0.061853000
C       -4.656525000     -0.039681000      0.021656000
N       -5.476206000     -1.119121000     -0.122897000
N       -5.516154000      0.993022000      0.249218000
C       -4.991860000     -2.452174000     -0.345154000
C       -5.043898000     -2.973047000     -1.649320000
C       -5.529052000     -2.132095000     -2.814265000
H       -6.269089000     -1.416974000     -2.430797000
C       -4.368496000     -1.319889000     -3.395058000
H       -3.612890000     -1.983503000     -3.830529000
H       -4.722179000     -0.647984000     -4.186030000
H       -3.863414000     -0.716119000     -2.631667000
C       -6.208737000     -2.948483000     -3.906509000
H       -7.012940000     -3.578181000     -3.512144000
H       -6.642040000     -2.284140000     -4.660590000
H       -5.500406000     -3.600359000     -4.429010000
C       -4.558403000     -4.267321000     -1.839661000
H       -4.577511000     -4.703689000     -2.834753000
C       -4.037796000     -5.000479000     -0.778300000
H       -3.659996000     -6.004861000     -0.950018000
C       -3.991319000     -4.452835000      0.496252000
H       -3.576193000     -5.029992000      1.319653000
C       -4.465901000     -3.161862000      0.744046000
C       -4.413482000     -2.594546000      2.148675000
H       -4.734246000     -1.546663000      2.109487000
C       -2.993929000     -2.612192000      2.708114000
H       -2.303670000     -2.049309000      2.069886000
H       -2.970322000     -2.165115000      3.707677000
H       -2.608978000     -3.634165000      2.798747000
C       -5.377796000     -3.340975000      3.068990000
H       -5.102237000     -4.398295000      3.159282000
H       -5.363958000     -2.909320000      4.075764000
H       -6.408799000     -3.300354000      2.700399000
C       -6.809294000     -0.768938000      0.015762000
H       -7.600733000     -1.498248000     -0.060439000
C       -6.834963000      0.568382000      0.241730000
H       -7.654641000      1.252688000      0.396893000
C       -5.098904000      2.357234000      0.413146000
C       -5.073442000      2.895717000      1.711514000
C       -4.681197000      4.228590000      1.842343000
H       -4.645086000      4.680382000      2.829949000
C       -4.327869000      4.983927000      0.728860000
H       -4.025120000      6.020245000      0.853767000
C       -4.351888000      4.418404000     -0.537965000
H       -4.066149000      5.013099000     -1.402527000
C       -4.735394000      3.087188000     -0.726924000
C       -4.752558000      2.499375000     -2.123773000
H       -4.998975000      1.433869000     -2.048756000
C       -3.379195000      2.598518000     -2.781886000
H       -2.612066000      2.097588000     -2.180576000
H       -3.391842000      2.129921000     -3.771689000
H       -3.072141000      3.641905000     -2.917228000
C       -5.829136000      3.160306000     -2.981908000
H       -5.633415000      4.230688000     -3.115920000
H       -5.862395000      2.704305000     -3.977455000
H       -6.823877000      3.060149000     -2.533688000
C       -5.384201000      2.038251000      2.922831000
H       -6.118852000      1.280106000      2.619838000
C       -5.991014000      2.822587000      4.079380000
H       -6.864320000      3.406060000      3.770347000
H       -6.307818000      2.139563000      4.873547000
H       -5.269030000      3.513907000      4.527120000
C       -4.124798000      1.297214000      3.378906000
H       -3.362753000      2.005874000      3.722323000
H       -4.352957000      0.619640000      4.209775000
H       -3.675384000      0.709403000      2.569683000
20
PhCCCOOMe (G (BS1) = -536.113335)
C        1.209495000      0.187007000     -0.002638000
C       -0.006260000      0.125721000     -0.001226000
C        2.630180000      0.369482000     -0.006872000
O        3.185331000      1.451465000     -0.027178000
O        3.272354000     -0.816416000      0.014920000
C        4.701037000     -0.707918000      0.013770000
H        5.074035000     -1.730577000      0.045985000
H        5.052624000     -0.204662000     -0.890561000
H        5.049496000     -0.148761000      0.885709000
C       -1.420184000      0.030725000      0.000269000
C       -2.046295000     -1.229188000     -0.010996000
C       -2.212224000      1.193111000      0.012336000
C       -3.430980000     -1.317699000     -0.010727000
H       -1.432869000     -2.124953000     -0.019993000
C       -3.596223000      1.092189000      0.013262000
H       -1.726665000      2.164444000      0.021333000
C       -4.208124000     -0.160348000      0.001376000
H       -3.907594000     -2.293757000     -0.020147000
H       -4.201165000      1.994014000      0.022757000
H       -5.291884000     -0.234630000      0.001657000
154
TS (leading to 16) (G (BS1) = -3202.926763)
Au      -2.605551000      0.102994000     -0.335633000
C       -4.630726000      0.371136000     -0.260287000
N       -5.373897000      1.504733000     -0.384613000
N       -5.543974000     -0.594757000      0.031745000
C       -0.607243000     -0.169060000     -0.270378000
C       -4.806048000      2.803182000     -0.620328000
C       -4.879592000      3.339058000     -1.917689000
C       -5.455860000      2.534608000     -3.066015000
H       -6.249108000      1.889916000     -2.664466000
C       -4.376898000      1.619251000     -3.651601000
H       -3.568985000      2.211304000     -4.096359000
H       -4.794565000      0.978524000     -4.435973000
H       -3.922936000      0.974653000     -2.889962000
C       -6.075861000      3.395735000     -4.158656000
H       -6.814330000      4.099947000     -3.762036000
H       -6.577669000      2.763642000     -4.897586000
H       -5.319386000      3.974582000     -4.699557000
C       -4.326821000      4.604443000     -2.119331000
H       -4.364024000      5.052055000     -3.108740000
C       -3.717835000      5.294462000     -1.075957000
H       -3.291293000      6.277750000     -1.255169000
C       -3.644964000      4.729329000      0.189380000
H       -3.159341000      5.271389000      0.997771000
C       -4.186307000      3.466466000      0.448766000
C       -4.098357000      2.884320000      1.845559000
H       -4.502559000      1.865697000      1.824796000
C       -2.649351000      2.782541000      2.315728000
H       -2.051085000      2.172101000      1.628668000
H       -2.599266000      2.321876000      3.308260000
H       -2.178550000      3.769796000      2.386655000
C       -4.943025000      3.693956000      2.827269000
H       -4.580319000      4.725192000      2.910113000
H       -4.904485000      3.248750000      3.827428000
H       -5.993555000      3.737691000      2.519714000
C       -6.719341000      1.248810000     -0.171040000
H       -7.462009000      2.029922000     -0.222646000
C       -6.826317000     -0.080950000      0.083733000
H       -7.683129000     -0.701589000      0.295145000
C       -5.143605000     -1.960529000      0.233857000
C       -4.921215000     -2.400666000      1.548635000
C       -4.377904000     -3.676465000      1.707119000
H       -4.169422000     -4.045283000      2.708541000
C       -4.077640000     -4.468735000      0.604293000
H       -3.629860000     -5.447969000      0.749556000
C       -4.340066000     -4.014396000     -0.680937000
H       -4.098861000     -4.640656000     -1.536335000
C       -4.880346000     -2.744016000     -0.898162000
C       -5.171833000     -2.267439000     -2.307338000
H       -5.568200000     -1.245389000     -2.251784000
C       -3.910515000     -2.223892000     -3.163409000
H       -3.146779000     -1.572582000     -2.724682000
H       -4.143794000     -1.855316000     -4.168704000
H       -3.455201000     -3.212981000     -3.265256000
C       -6.247148000     -3.139136000     -2.954448000
H       -5.908610000     -4.176344000     -3.058216000
H       -6.491494000     -2.772295000     -3.957169000
H       -7.171114000     -3.150726000     -2.365631000
C       -5.200593000     -1.510180000      2.743882000
H       -5.929261000     -0.749155000      2.434528000
C       -5.809618000     -2.273138000      3.915607000
H       -6.698915000     -2.840165000      3.622101000
H       -6.099823000     -1.578544000      4.710443000
H       -5.094912000     -2.976865000      4.355867000
C       -3.929210000     -0.784946000      3.183867000
H       -3.184278000     -1.501519000      3.546158000
H       -4.141932000     -0.080907000      3.997908000
H       -3.466333000     -0.229746000      2.358755000
C        0.614216000      0.126576000     -0.350389000
Au       2.589740000      0.276569000     -0.252225000
C        4.624296000      0.394201000     -0.033779000
N        5.540523000     -0.602330000     -0.161960000
N        5.358193000      1.465860000      0.376880000
C        5.222212000     -1.944854000     -0.562441000
C        4.741656000     -2.839275000      0.405627000
C        4.480444000     -2.435708000      1.843059000
H        4.718971000     -1.370067000      1.950342000
C        3.005167000     -2.604244000      2.198782000
H        2.684685000     -3.649518000      2.117838000
H        2.814663000     -2.276232000      3.227036000
H        2.365053000     -2.018365000      1.530123000
C        5.378520000     -3.209044000      2.805528000
H        6.440651000     -3.061608000      2.579916000
H        5.206129000     -2.886316000      3.837699000
H        5.177536000     -4.285554000      2.761448000
C        4.489082000     -4.149924000     -0.007045000
H        4.106091000     -4.866729000      0.715432000
C        4.704677000     -4.542871000     -1.321396000
H        4.498315000     -5.567096000     -1.620420000
C        5.156319000     -3.624195000     -2.261529000
H        5.292553000     -3.931464000     -3.296853000
C        5.414803000     -2.298468000     -1.905748000
C        5.811356000     -1.290980000     -2.966180000
H        6.027471000     -0.334167000     -2.474717000
C        4.644772000     -1.054331000     -3.925428000
H        3.737822000     -0.751813000     -3.390188000
H        4.889593000     -0.269383000     -4.649210000
H        4.406652000     -1.963276000     -4.490921000
C        7.068461000     -1.716084000     -3.718555000
H        6.916913000     -2.658804000     -4.256173000
H        7.350483000     -0.961149000     -4.459651000
H        7.918334000     -1.856109000     -3.041895000
C        6.811914000     -0.167413000      0.167984000
H        7.666670000     -0.824571000      0.124906000
C        6.696835000      1.140535000      0.511550000
H        7.428425000      1.863152000      0.838246000
C        4.769639000      2.727856000      0.730160000
C        4.773604000      3.762628000     -0.219060000
C        4.156287000      4.961230000      0.142877000
H        4.132176000      5.784314000     -0.566135000
C        3.563343000      5.113565000      1.392234000
H        3.083025000      6.053756000      1.650109000
C        3.582494000      4.072111000      2.309725000
H        3.118490000      4.199693000      3.285253000
C        4.188797000      2.851421000      2.000489000
C        4.210307000      1.735094000      3.025211000
H        4.715420000      0.869014000      2.581169000
C        2.798042000      1.292245000      3.396471000
H        2.238341000      0.968040000      2.511577000
H        2.825753000      0.455423000      4.102684000
H        2.233687000      2.105233000      3.868866000
C        5.007518000      2.144939000      4.261652000
H        4.544939000      2.997304000      4.772177000
H        5.056290000      1.319922000      4.979847000
H        6.034129000      2.429857000      4.006793000
C        5.365866000      3.563124000     -1.600419000
H        6.153506000      2.801963000     -1.519749000
C        6.007326000      4.825669000     -2.164075000
H        6.736228000      5.261949000     -1.473775000
H        6.525443000      4.600599000     -3.101445000
H        5.261462000      5.594775000     -2.391694000
C        4.304930000      3.025150000     -2.562867000
H        3.503159000      3.758687000     -2.704454000
H        4.742690000      2.812243000     -3.544576000
H        3.840018000      2.104875000     -2.191217000
C       -0.387158000     -1.917588000      0.652647000
C       -0.215588000     -2.930834000     -0.110484000
C       -0.018184000     -3.131290000     -1.502954000
O       -0.889753000     -3.327535000     -2.340561000
O        1.314355000     -3.138299000     -1.827409000
C        1.564382000     -3.300020000     -3.217511000
H        1.229889000     -2.423651000     -3.784153000
H        2.644585000     -3.415021000     -3.320725000
H        1.051128000     -4.181257000     -3.615115000
C       -0.513507000     -1.705905000      2.085727000
C       -0.705295000     -2.846019000      2.894778000
C       -0.412111000     -0.460322000      2.723677000
C       -0.777423000     -2.741046000      4.276330000
H       -0.787460000     -3.812685000      2.404202000
C       -0.483701000     -0.362117000      4.111666000
H       -0.260229000      0.429082000      2.120449000
C       -0.662806000     -1.495748000      4.898459000
H       -0.921990000     -3.638616000      4.873735000
H       -0.392458000      0.616319000      4.578920000
H       -0.717000000     -1.413731000      5.980924000
154
Complex 16 (G (BS1) = -3203.006639)
Au       2.409157000      0.417181000     -0.015602000
Au      -3.003519000      0.471480000      0.160953000
O       -3.965779000      3.600059000     -1.905230000
O       -4.812022000      3.448713000      0.184115000
N        5.360749000     -0.075987000      0.554084000
N        4.725613000     -1.313134000     -1.081493000
N       -3.443163000     -2.127598000      1.775425000
N       -3.720654000     -2.469517000     -0.322938000
C       -3.818025000     -3.453827000      1.638332000
H       -3.924830000     -4.106701000      2.490801000
C        6.096416000     -1.479852000     -0.967420000
H        6.647758000     -2.135581000     -1.623397000
C       -0.297102000      2.147676000     -0.186883000
C       -2.686388000      2.449469000     -0.305426000
C       -3.899795000      3.220546000     -0.597458000
C        5.276112000      0.482984000      2.930335000
C        5.222024000      1.466993000      3.919109000
H        5.176949000      1.172449000      4.963843000
C        5.212580000      2.817639000      3.585496000
H        5.163082000      3.567350000      4.370494000
C        5.256420000      3.211225000      2.255419000
H        5.241401000      4.268738000      2.002178000
C        5.315557000      2.268505000      1.225289000
C        5.330711000      0.915362000      1.595191000
C        5.192606000     -0.991612000      3.273648000
H        5.726630000     -1.549680000      2.492492000
C        3.731598000     -1.450519000      3.250278000
H        3.155809000     -0.931413000      4.025419000
H        3.656356000     -2.528304000      3.437072000
H        3.248885000     -1.234320000      2.289883000
C        5.383966000      2.732859000     -0.215987000
H        5.316700000      1.851828000     -0.866058000
C        4.252615000     -0.442980000     -0.147556000
C        6.497905000     -0.695182000      0.064560000
H        7.472258000     -0.521769000      0.494169000
C        5.839941000     -1.338681000      4.608328000
H        6.870121000     -0.974457000      4.674798000
H        5.857782000     -2.423678000      4.749835000
H        5.282848000     -0.918418000      5.452585000
C        0.706338000      1.446157000     -0.035274000
C       -1.431200000      2.985021000     -0.399359000
C       -5.140380000      4.328702000     -2.249173000
H       -5.081907000      4.506130000     -3.323657000
H       -5.178831000      5.285302000     -1.717066000
H       -6.045342000      3.762458000     -2.008641000
C        3.907436000     -1.980229000     -2.055576000
C        3.485439000     -1.271371000     -3.192675000
C        2.756212000     -1.980191000     -4.151459000
H        2.424951000     -1.462112000     -5.048688000
C        2.440660000     -3.320625000     -3.972759000
H        1.871981000     -3.849843000     -4.733409000
C        2.832119000     -3.980589000     -2.814266000
H        2.552239000     -5.021400000     -2.662701000
C        3.573046000     -3.325105000     -1.827994000
C       -3.383027000     -1.500857000      0.570285000
C       -3.985334000     -3.672763000      0.308896000
H       -4.262369000     -4.557809000     -0.242408000
C        3.789941000      0.196299000     -3.417737000
H        4.233563000      0.600933000     -2.500358000
C        2.513332000      0.991187000     -3.685936000
H        2.039974000      0.692169000     -4.628187000
H        2.736524000      2.060960000     -3.759333000
H        1.780604000      0.860311000     -2.882063000
C        3.932381000     -4.051543000     -0.546974000
H        4.530373000     -3.379080000      0.079065000
C        2.669066000     -4.400936000      0.238429000
H        2.045131000     -3.516063000      0.413181000
H        2.923144000     -4.834900000      1.211683000
H        2.059548000     -5.136273000     -0.300248000
C       -3.173234000     -1.462352000      3.019497000
C       -4.176906000     -0.660479000      3.580589000
C       -3.881460000     -0.020743000      4.787705000
H       -4.637689000      0.609282000      5.250624000
C       -2.641230000     -0.171819000      5.392817000
H       -2.430425000      0.337916000      6.329277000
C       -1.660610000     -0.960439000      4.800373000
H       -0.687380000     -1.050993000      5.275290000
C       -1.901003000     -1.621493000      3.594549000
C       -3.669366000     -2.260562000     -1.742781000
C       -2.430458000     -2.420172000     -2.381083000
C       -2.385888000     -2.190798000     -3.758222000
H       -1.437846000     -2.304982000     -4.281259000
C       -3.522710000     -1.803491000     -4.456149000
H       -3.465919000     -1.621481000     -5.526081000
C       -4.730244000     -1.631986000     -3.789098000
H       -5.609012000     -1.306482000     -4.340903000
C       -4.832444000     -1.854280000     -2.413735000
C        4.800458000      0.380142000     -4.548239000
H        5.738364000     -0.151033000     -4.351965000
H        5.038253000      1.440535000     -4.684485000
H        4.403217000      0.006469000     -5.499207000
C        4.768635000     -5.300127000     -0.814722000
H        4.212479000     -6.035010000     -1.407503000
H        5.051188000     -5.786526000      0.124542000
H        5.688437000     -5.067089000     -1.360934000
C       -5.539151000     -0.477965000      2.942685000
H       -5.535097000     -0.984115000      1.969964000
C       -6.627547000     -1.125111000      3.797378000
H       -6.443339000     -2.194136000      3.952435000
H       -7.608511000     -1.018970000      3.322459000
H       -6.688614000     -0.655171000      4.785975000
C       -0.805051000     -2.392933000      2.885525000
H       -1.279800000     -3.161953000      2.261061000
C        0.146375000     -3.106135000      3.838151000
H        0.744029000     -2.400094000      4.424354000
H        0.850908000     -3.724890000      3.272126000
H       -0.383375000     -3.757730000      4.541118000
C       -1.166934000     -2.810320000     -1.640325000
H       -1.397078000     -2.885702000     -0.570427000
C       -0.090450000     -1.737128000     -1.791862000
H        0.174473000     -1.576168000     -2.843168000
H        0.829616000     -2.028803000     -1.267225000
H       -0.419877000     -0.775617000     -1.378988000
C       -6.136408000     -1.597277000     -1.685920000
H       -6.055208000     -2.029826000     -0.680984000
C       -6.368913000     -0.093875000     -1.521661000
H       -5.545991000      0.384876000     -0.975390000
H       -7.296981000      0.098952000     -0.971935000
H       -6.448191000      0.399117000     -2.497876000
C       -5.840959000      0.995490000      2.683676000
H       -5.908119000      1.562831000      3.619261000
H       -6.799648000      1.105406000      2.165248000
H       -5.072044000      1.466522000      2.061847000
C       -0.034250000     -1.451859000      1.954280000
H       -0.684598000     -0.964565000      1.217395000
H        0.746546000     -1.993030000      1.404619000
H        0.452865000     -0.650840000      2.522732000
C       -0.671131000     -4.179220000     -2.099414000
H       -1.426211000     -4.958192000     -1.944204000
H        0.230353000     -4.464965000     -1.546651000
H       -0.415097000     -4.175845000     -3.165147000
C       -7.324051000     -2.259725000     -2.377536000
H       -7.509133000     -1.828825000     -3.367527000
H       -8.236914000     -2.117490000     -1.790378000
H       -7.173147000     -3.336222000     -2.508718000
C        6.721515000      3.417466000     -0.495772000
H        6.839630000      4.315750000      0.121313000
H        6.787229000      3.726791000     -1.544125000
H        7.571972000      2.759955000     -0.285130000
C        4.217081000      3.650657000     -0.573408000
H        3.250903000      3.176032000     -0.369339000
H        4.248825000      3.910564000     -1.637553000
H        4.252600000      4.588928000     -0.008527000
C       -1.128661000      4.401544000     -0.732579000
C       -1.971013000      5.454312000     -0.344807000
C        0.038578000      4.721758000     -1.443721000
C       -1.671298000      6.770628000     -0.678450000
H       -2.856389000      5.240236000      0.248934000
C        0.335547000      6.037124000     -1.781339000
H        0.708842000      3.915465000     -1.735923000
C       -0.518848000      7.070312000     -1.402152000
H       -2.335900000      7.569256000     -0.357214000
H        1.241488000      6.256681000     -2.342032000
H       -0.283739000      8.100208000     -1.658000000
154
TS leading to 16_regioisomer (G (BS1) = -3202.920641)
Au      -2.519836000      0.300769000     -0.115064000
C       -4.528274000      0.638983000     -0.217222000
N       -5.176770000      1.811368000     -0.462335000
N       -5.530304000     -0.248180000      0.028196000
C       -0.532409000     -0.012767000      0.072594000
C       -4.498204000      3.052605000     -0.712250000
C       -4.406785000      3.510754000     -2.037498000
C       -4.947730000      2.688226000     -3.190431000
H       -5.834483000      2.148371000     -2.831387000
C       -3.916764000      1.640655000     -3.619847000
H       -3.016484000      2.125236000     -4.014507000
H       -4.324232000      0.995557000     -4.406931000
H       -3.599947000      1.005065000     -2.784806000
C       -5.381029000      3.528784000     -4.384401000
H       -6.078070000      4.323770000     -4.099961000
H       -5.876989000      2.898416000     -5.128837000
H       -4.526587000      3.996713000     -4.885240000
C       -3.737034000      4.716452000     -2.251265000
H       -3.642936000      5.104305000     -3.261730000
C       -3.178253000      5.423269000     -1.191256000
H       -2.657201000      6.357878000     -1.381210000
C       -3.278464000      4.938222000      0.104980000
H       -2.835504000      5.494193000      0.928337000
C       -3.941406000      3.738023000      0.376908000
C       -4.053936000      3.247179000      1.805698000
H       -4.537114000      2.262830000      1.799491000
C       -2.680681000      3.070147000      2.448125000
H       -2.049959000      2.381197000      1.874199000
H       -2.787536000      2.667798000      3.461394000
H       -2.148285000      4.025717000      2.528850000
C       -4.931435000      4.184362000      2.633683000
H       -4.491907000      5.186425000      2.700740000
H       -5.044549000      3.805072000      3.654960000
H       -5.933204000      4.292222000      2.203522000
C       -6.550165000      1.658365000     -0.367068000
H       -7.227800000      2.484183000     -0.519372000
C       -6.773869000      0.353988000     -0.067510000
H       -7.687555000     -0.199244000      0.085710000
C       -5.314726000     -1.650520000      0.259584000
C       -5.328753000     -2.125606000      1.581656000
C       -5.140589000     -3.497179000      1.766111000
H       -5.135740000     -3.903798000      2.773524000
C       -4.954207000     -4.347441000      0.681838000
H       -4.812023000     -5.412310000      0.849240000
C       -4.922620000     -3.841137000     -0.610259000
H       -4.745293000     -4.508544000     -1.451089000
C       -5.089570000     -2.475775000     -0.852520000
C       -5.003891000     -1.945539000     -2.269267000
H       -5.157113000     -0.860099000     -2.244843000
C       -3.615770000     -2.196165000     -2.857105000
H       -2.828758000     -1.735632000     -2.247291000
H       -3.544808000     -1.784234000     -3.869676000
H       -3.394348000     -3.267743000     -2.918544000
C       -6.095843000     -2.540047000     -3.155232000
H       -5.984937000     -3.625664000     -3.255878000
H       -6.049533000     -2.111629000     -4.162380000
H       -7.096511000     -2.345661000     -2.753470000
C       -5.470474000     -1.182687000      2.760947000
H       -6.059208000     -0.316364000      2.429598000
C       -6.203138000     -1.806775000      3.942695000
H       -7.166983000     -2.236560000      3.650995000
H       -6.390969000     -1.051762000      4.712288000
H       -5.612501000     -2.599208000      4.414371000
C       -4.095420000     -0.666390000      3.196803000
H       -3.461903000     -1.490562000      3.543528000
H       -4.196381000      0.053247000      4.018360000
H       -3.563853000     -0.174125000      2.372547000
C        0.666483000      0.265408000     -0.208182000
Au       2.646432000      0.247405000     -0.265375000
C        4.685881000      0.086281000     -0.110299000
N        5.376963000     -1.074282000      0.052962000
N        5.626211000      1.058045000      0.050729000
C        4.726124000     -2.354899000      0.103989000
C        4.163052000     -2.756788000      1.325303000
C        4.283175000     -1.935093000      2.594456000
H        4.880265000     -1.040926000      2.373148000
C        2.918884000     -1.463255000      3.093765000
H        2.253287000     -2.303702000      3.316100000
H        3.031654000     -0.878620000      4.015131000
H        2.413179000     -0.836248000      2.347795000
C        5.023161000     -2.716080000      3.678652000
H        6.013072000     -3.042028000      3.340698000
H        5.159161000     -2.099470000      4.573502000
H        4.464776000     -3.609641000      3.978637000
C        3.468043000     -3.969379000      1.338095000
H        2.991965000     -4.298135000      2.259145000
C        3.354448000     -4.740644000      0.188868000
H        2.787788000     -5.667646000      0.213120000
C        3.933493000     -4.317467000     -1.002268000
H        3.818020000     -4.921470000     -1.899043000
C        4.625410000     -3.106983000     -1.075747000
C        5.151802000     -2.592170000     -2.400287000
H        5.878679000     -1.795032000     -2.194540000
C        4.007439000     -1.974928000     -3.206151000
H        3.498283000     -1.179152000     -2.648289000
H        4.372654000     -1.552929000     -4.148844000
H        3.255053000     -2.733789000     -3.450759000
C        5.863444000     -3.669610000     -3.211127000
H        5.174331000     -4.459610000     -3.528648000
H        6.296528000     -3.240346000     -4.120263000
H        6.671724000     -4.143239000     -2.644859000
C        6.713085000     -0.836132000      0.319217000
H        7.414170000     -1.639755000      0.482411000
C        6.872273000      0.511934000      0.317083000
H        7.742477000      1.129659000      0.477468000
C        5.327022000      2.463560000      0.043038000
C        5.691978000      3.216037000     -1.086215000
C        5.412697000      4.583292000     -1.061156000
H        5.678794000      5.199446000     -1.915107000
C        4.791489000      5.165597000      0.038457000
H        4.583841000      6.232284000      0.038678000
C        4.426391000      4.390936000      1.131075000
H        3.933069000      4.856967000      1.980216000
C        4.679924000      3.016445000      1.160320000
C        4.295670000      2.192955000      2.374503000
H        4.307733000      1.136052000      2.087269000
C        2.878999000      2.489727000      2.855287000
H        2.144927000      2.345962000      2.055008000
H        2.616601000      1.814065000      3.675790000
H        2.775621000      3.512664000      3.235484000
C        5.309550000      2.374653000      3.503422000
H        5.323668000      3.410659000      3.862183000
H        5.056293000      1.731517000      4.354169000
H        6.327439000      2.121737000      3.187237000
C        6.291255000      2.547040000     -2.308176000
H        6.944325000      1.734306000     -1.962454000
C        7.141043000      3.481072000     -3.159313000
H        7.910682000      3.991806000     -2.571557000
H        7.643745000      2.916964000     -3.950628000
H        6.534227000      4.247221000     -3.653825000
C        5.184388000      1.911661000     -3.154155000
H        4.511545000      2.681213000     -3.549011000
H        5.610097000      1.369167000     -4.005508000
H        4.571428000      1.211098000     -2.576510000
C       -0.452870000     -1.432589000      1.389510000
C       -0.501401000     -2.646142000      0.982082000
C       -0.403215000     -0.873598000      2.741737000
O       -0.411558000     -1.540681000      3.763705000
O       -0.356406000      0.482193000      2.778145000
C       -0.320387000      1.019402000      4.093659000
H       -0.226976000      2.099979000      3.976033000
H       -1.234680000      0.778494000      4.646837000
H        0.529062000      0.625231000      4.660060000
C       -0.493411000     -3.414356000     -0.210717000
C        0.499849000     -3.237743000     -1.200571000
C       -1.469478000     -4.411047000     -0.424790000
C        0.498990000     -4.020772000     -2.347487000
H        1.267668000     -2.481472000     -1.045023000
C       -1.470861000     -5.175495000     -1.583280000
H       -2.226688000     -4.564806000      0.339011000
C       -0.483493000     -4.991011000     -2.552085000
H        1.272576000     -3.867685000     -3.097725000
H       -2.239440000     -5.933214000     -1.725751000
H       -0.474827000     -5.599958000     -3.452267000
154
Complex 16_regioisomer (G (BS1) = -3203.001803)
Au       2.574292000      0.623798000     -0.211822000
Au      -2.867362000      0.409520000      0.050560000
O       -2.090522000      5.153444000     -0.868398000
O       -0.413720000      4.601876000     -2.274728000
N        5.472644000      0.245698000      0.668941000
N        4.941295000     -1.289674000     -0.731765000
N       -3.401380000     -2.026433000      1.934414000
N       -3.453467000     -2.582802000     -0.134283000
C       -3.711303000     -3.376287000      1.896361000
H       -3.874777000     -3.949405000      2.795825000
C        6.291372000     -1.448685000     -0.463156000
H        6.873691000     -2.232944000     -0.921389000
C       -0.211494000      2.180836000     -0.676624000
C       -2.651573000      2.327155000     -0.672752000
C        5.226747000      1.270828000      2.871259000
C        5.126103000      2.434333000      3.635675000
H        4.992086000      2.358013000      4.711156000
C        5.186868000      3.689871000      3.039341000
H        5.102413000      4.582899000      3.652574000
C        5.354625000      3.807943000      1.666368000
H        5.402007000      4.793714000      1.209094000
C        5.461651000      2.676130000      0.852962000
C        5.393914000      1.426101000      1.485265000
C        5.094847000     -0.104448000      3.495879000
H        5.678755000     -0.806489000      2.885386000
C        3.636019000     -0.566334000      3.454787000
H        3.010569000      0.084147000      4.077500000
H        3.540551000     -1.591027000      3.833237000
H        3.224890000     -0.534613000      2.439207000
C        5.675043000      2.831337000     -0.639734000
H        5.654114000      1.834216000     -1.096611000
C        4.416469000     -0.239228000     -0.043079000
C        6.627408000     -0.475128000      0.419957000
H        7.566311000     -0.227498000      0.890702000
C        5.637174000     -0.177932000      4.917775000
H        6.663946000      0.195159000      4.988553000
H        5.631685000     -1.213810000      5.270899000
H        5.023529000      0.398273000      5.618593000
C        0.845433000      1.579186000     -0.467541000
C       -1.422272000      2.890878000     -0.902419000
C        4.193136000     -2.146345000     -1.608098000
C        3.876698000     -1.695639000     -2.899627000
C        3.223652000     -2.595161000     -3.747496000
H        2.971404000     -2.276586000     -4.756647000
C        2.893373000     -3.875799000     -3.324821000
H        2.394179000     -4.560686000     -4.005580000
C        3.182509000     -4.276305000     -2.025853000
H        2.891099000     -5.268591000     -1.686885000
C        3.829002000     -3.417510000     -1.134628000
C       -1.235336000      4.270758000     -1.440531000
C       -2.063940000      6.457524000     -1.440398000
H       -1.073786000      6.912338000     -1.345951000
H       -2.801856000      7.041650000     -0.889762000
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C       -3.233168000     -1.518963000      0.683212000
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H        2.857174000     -4.237379000      2.077361000
H        2.089739000     -4.771844000      0.576858000
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C       -4.377603000     -0.671197000      3.715249000
C       -4.178072000      0.143811000      4.831166000
H       -5.034362000      0.609175000      5.311902000
C       -2.900711000      0.376991000      5.329227000
H       -2.768222000      1.024629000      6.191813000
C       -1.795575000     -0.216035000      4.733928000
H       -0.800837000     -0.031467000      5.132791000
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C       -3.365830000     -2.486251000     -1.564525000
C       -2.120724000     -2.711247000     -2.168476000
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C       -5.000638000      3.001551000     -0.169733000
C       -4.114238000      3.513930000     -2.344262000
C       -6.228970000      3.535036000     -0.539680000
H       -4.860610000      2.580302000      0.824277000
C       -5.348077000      4.033054000     -2.721754000
H       -3.293926000      3.490393000     -3.060249000
C       -6.413768000      4.048755000     -1.823240000
H       -7.051476000      3.535366000      0.173264000
H       -5.480583000      4.422544000     -3.728811000
H       -7.379266000      4.448246000     -2.122873000



