79
Complex 12 (G (BS1) = -1603.060691)
C        3.821766000     -0.066997000     -0.087289000
C        2.589170000     -0.055128000     -0.093175000
Au       0.598123000     -0.020104000     -0.057853000
C       -1.449112000      0.022549000     -0.000448000
N       -2.307560000     -1.032482000      0.057395000
N       -2.263948000      1.112717000     -0.003660000
C       -1.876870000     -2.400720000      0.149471000
C       -1.921145000     -3.196196000     -1.008270000
C       -2.349529000     -2.618868000     -2.343252000
H       -3.083833000     -1.825997000     -2.148328000
C       -1.153054000     -1.970034000     -3.043551000
H       -0.398855000     -2.722981000     -3.298438000
H       -1.465373000     -1.479262000     -3.972399000
H       -0.662080000     -1.222779000     -2.408713000
C       -3.015176000     -3.639860000     -3.257732000
H       -3.842719000     -4.159145000     -2.764088000
H       -3.413083000     -3.145033000     -4.148975000
H       -2.306344000     -4.398151000     -3.607373000
C       -1.485621000     -4.516731000     -0.891576000
H       -1.500142000     -5.162500000     -1.764937000
C       -1.022875000     -5.014066000      0.322585000
H       -0.684933000     -6.044584000      0.389589000
C       -0.986768000     -4.199731000      1.445948000
H       -0.621369000     -4.595720000      2.390685000
C       -1.411577000     -2.869387000      1.386443000
C       -1.369692000     -2.007339000      2.631894000
H       -1.675723000     -0.990143000      2.360151000
C        0.044651000     -1.918756000      3.199243000
H        0.748562000     -1.521401000      2.458854000
H        0.068810000     -1.262146000      4.075296000
H        0.413084000     -2.900960000      3.516379000
C       -2.354716000     -2.517249000      3.681780000
H       -2.091702000     -3.526470000      4.018954000
H       -2.352590000     -1.864950000      4.561734000
H       -3.378775000     -2.555052000      3.294344000
C       -3.625599000     -0.609745000      0.093361000
H       -4.446625000     -1.307558000      0.149664000
C       -3.598812000      0.745704000      0.044144000
H       -4.391633000      1.477723000      0.040045000
C       -1.779229000      2.462924000     -0.089973000
C       -1.727374000      3.229724000      1.087279000
C       -1.239080000      4.532278000      0.978214000
H       -1.181441000      5.156762000      1.865278000
C       -0.815358000      5.038444000     -0.246569000
H       -0.434896000      6.054416000     -0.307809000
C       -0.873444000      4.251875000     -1.388647000
H       -0.539019000      4.655063000     -2.341809000
C       -1.357058000      2.941499000     -1.338077000
C       -1.424396000      2.112607000     -2.604861000
H       -1.767239000      1.104567000     -2.341910000
C       -0.048633000      1.969139000     -3.250399000
H        0.670622000      1.513428000     -2.559852000
H       -0.105576000      1.339582000     -4.144483000
H        0.354805000      2.939877000     -3.559972000
C       -2.436916000      2.702996000     -3.584277000
H       -2.142776000      3.709553000     -3.903293000
H       -2.513977000      2.081829000     -4.482901000
H       -3.435728000      2.777025000     -3.140433000
C       -2.109797000      2.636914000      2.429796000
H       -2.891499000      1.885278000      2.256428000
C       -2.673614000      3.661906000      3.405801000
H       -3.502433000      4.231281000      2.973310000
H       -3.043590000      3.161391000      4.305816000
H       -1.911184000      4.377033000      3.732495000
C       -0.909996000      1.913749000      3.048498000
H       -0.107585000      2.623837000      3.278245000
H       -1.196442000      1.417425000      3.983023000
H       -0.488916000      1.158537000      2.373875000
C        5.242726000     -0.079020000     -0.060244000
C        5.937427000     -0.089741000      1.165279000
C        5.995935000     -0.079027000     -1.250438000
C        7.325574000     -0.099828000      1.194831000
H        5.366808000     -0.089679000      2.089899000
C        7.384268000     -0.089183000     -1.211924000
H        5.472013000     -0.070731000     -2.202398000
C        8.057391000     -0.099510000      0.008458000
H        7.841384000     -0.107957000      2.151977000
H        7.946319000     -0.088788000     -2.142592000
H        9.143688000     -0.107238000      0.034961000
16
DMAD (G (BS1) = -532.955566)
C       -0.604780000      0.149148000     -0.050790000
C        0.604783000      0.148787000      0.050871000
C       -2.025699000      0.231643000     -0.269873000
C        2.025627000      0.230272000      0.270807000
O       -2.530905000      0.984048000     -1.076636000
O        2.530493000      0.978058000      1.082061000
O       -2.687856000     -0.617499000      0.526926000
O        2.688119000     -0.614498000     -0.530345000
C       -4.116119000     -0.578860000      0.372131000
H       -4.505644000     -1.314911000      1.072896000
H       -4.501038000      0.415515000      0.609836000
H       -4.400361000     -0.836855000     -0.650479000
C        4.116304000     -0.576716000     -0.374648000
H        4.400046000     -0.840339000      0.646666000
H        4.506175000     -1.308888000     -1.079276000
H        4.501319000      0.418964000     -0.606680000
95
TS1-monometallic (G (BS1) = -2135.980703)
Au      -0.013601000     -0.208966000     -0.052581000
C        2.000163000      0.097327000     -0.178182000
N        3.000837000     -0.818802000     -0.245126000
N        2.643109000      1.295578000     -0.148183000
C       -2.010692000     -0.522583000      0.083374000
C        2.775226000     -2.235983000     -0.280960000
C        2.872437000     -2.894327000     -1.515525000
C        3.116203000     -2.158340000     -2.817670000
H        3.243421000     -1.091450000     -2.596404000
C        1.903136000     -2.287814000     -3.738034000
H        1.740780000     -3.328960000     -4.039336000
H        2.045615000     -1.698312000     -4.649806000
H        0.987919000     -1.938501000     -3.249692000
C        4.384677000     -2.644807000     -3.513682000
H        5.269718000     -2.532763000     -2.878585000
H        4.561243000     -2.082268000     -4.436177000
H        4.309620000     -3.703523000     -3.786577000
C        2.674709000     -4.276965000     -1.522266000
H        2.741482000     -4.816030000     -2.464876000
C        2.376394000     -4.963287000     -0.351925000
H        2.225886000     -6.039097000     -0.378015000
C        2.251494000     -4.275859000      0.849322000
H        1.999299000     -4.818001000      1.757902000
C        2.439555000     -2.893199000      0.914537000
C        2.289131000     -2.169551000      2.238391000
H        2.339382000     -1.090185000      2.051438000
C        0.929479000     -2.442251000      2.877766000
H        0.108129000     -2.126910000      2.222961000
H        0.840049000     -1.894799000      3.822258000
H        0.791749000     -3.505903000      3.103764000
C        3.428660000     -2.527217000      3.190189000
H        3.419246000     -3.594457000      3.440190000
H        3.339636000     -1.966922000      4.127571000
H        4.408477000     -2.299708000      2.756338000
C        4.242997000     -0.206515000     -0.248829000
H        5.158054000     -0.775981000     -0.296357000
C        4.015422000      1.130973000     -0.185183000
H        4.690710000      1.972042000     -0.159470000
C        1.929499000      2.525344000      0.066121000
C        1.561123000      2.837835000      1.382878000
C        0.737991000      3.951243000      1.564980000
H        0.403512000      4.208243000      2.567820000
C        0.327722000      4.717606000      0.480965000
H       -0.329480000      5.567876000      0.640333000
C        0.752050000      4.406205000     -0.805845000
H        0.423483000      5.017166000     -1.641956000
C        1.563736000      3.296328000     -1.046405000
C        1.990640000      2.908584000     -2.448640000
H        2.922744000      2.332455000     -2.365177000
C        0.946415000      2.004930000     -3.105377000
H        0.739383000      1.113122000     -2.502144000
H        1.286143000      1.677955000     -4.094960000
H       -0.004221000      2.533198000     -3.222122000
C        2.279884000      4.117441000     -3.331470000
H        1.369621000      4.684801000     -3.552076000
H        2.693383000      3.794592000     -4.292064000
H        2.997013000      4.803953000     -2.869969000
C        2.052803000      2.040389000      2.576368000
H        2.748805000      1.271984000      2.215704000
C        2.828245000      2.935919000      3.540974000
H        3.659334000      3.445411000      3.042294000
H        3.240396000      2.347560000      4.367471000
H        2.182901000      3.705834000      3.977552000
C        0.917428000      1.321834000      3.299426000
H        0.169715000      2.028791000      3.674363000
H        1.309526000      0.760945000      4.156752000
H        0.404101000      0.614130000      2.635086000
C       -3.046316000     -1.184753000     -0.128476000
C       -2.550365000      1.177329000      0.984440000
C       -2.921001000      2.106997000      0.204572000
C       -2.395248000      1.017522000      2.429569000
C       -3.110282000      2.340633000     -1.187273000
O       -2.445550000      1.951983000      3.207854000
O       -2.257361000      2.747789000     -1.961715000
O       -2.216869000     -0.261590000      2.820800000
O       -4.391624000      2.076401000     -1.561705000
C       -2.104516000     -0.427673000      4.233978000
H       -1.991520000     -1.499247000      4.398169000
H       -1.237618000      0.111167000      4.628044000
H       -3.000492000     -0.060355000      4.741867000
C       -4.642714000      2.278074000     -2.950828000
H       -3.989082000      1.653922000     -3.567621000
H       -5.685413000      2.000516000     -3.109295000
H       -4.487085000      3.323590000     -3.233302000
C       -4.286373000     -1.821092000     -0.342116000
C       -5.029891000     -1.560420000     -1.512779000
C       -4.810025000     -2.728303000      0.602626000
C       -6.249621000     -2.185071000     -1.725137000
H       -4.630139000     -0.859391000     -2.239203000
C       -6.033732000     -3.343923000      0.382365000
H       -4.239795000     -2.931505000      1.505081000
C       -6.756949000     -3.077026000     -0.780132000
H       -6.812702000     -1.973174000     -2.630158000
H       -6.427578000     -4.038265000      1.119541000
H       -7.714267000     -3.562620000     -0.948632000
95
Int1-trans_monometallic (G (BS1) = -2136.010715)
Au       0.028499000      0.241176000     -0.251200000
C        1.069638000     -1.235727000      0.670256000
N        2.409128000     -1.441897000      0.730014000
N        0.527182000     -2.222821000      1.423569000
C       -1.790588000      1.265414000     -1.292369000
C        3.353934000     -0.633242000      0.009558000
C        4.074769000      0.344851000      0.716488000
C        3.839136000      0.583554000      2.195072000
H        3.539495000     -0.369829000      2.649694000
C        2.680414000      1.565719000      2.387170000
H        2.939891000      2.552014000      1.984740000
H        2.447389000      1.690062000      3.450296000
H        1.767729000      1.231861000      1.877495000
C        5.078669000      1.071035000      2.934496000
H        5.942021000      0.419143000      2.768402000
H        4.886021000      1.104361000      4.010881000
H        5.362383000      2.085099000      2.633184000
C        4.954147000      1.142356000     -0.018310000
H        5.527818000      1.912605000      0.489806000
C        5.095592000      0.975103000     -1.392425000
H        5.782082000      1.610430000     -1.945360000
C        4.362921000      0.003719000     -2.060733000
H        4.480259000     -0.119584000     -3.134951000
C        3.472419000     -0.827825000     -1.374624000
C        2.705458000     -1.896745000     -2.127325000
H        2.040446000     -2.410614000     -1.422995000
C        1.827893000     -1.293632000     -3.221113000
H        1.092508000     -0.590855000     -2.809928000
H        1.282542000     -2.082862000     -3.748917000
H        2.425870000     -0.754570000     -3.964680000
C        3.657042000     -2.944583000     -2.701782000
H        4.339859000     -2.506152000     -3.438229000
H        3.095852000     -3.738907000     -3.204859000
H        4.267909000     -3.408837000     -1.920298000
C        2.699862000     -2.551838000      1.505891000
H        3.713751000     -2.885048000      1.664197000
C        1.510681000     -3.039074000      1.949699000
H        1.274013000     -3.881336000      2.580712000
C       -0.895211000     -2.308504000      1.636545000
C       -1.637906000     -3.171569000      0.815257000
C       -3.026321000     -3.138431000      0.953302000
H       -3.640714000     -3.771931000      0.319595000
C       -3.634104000     -2.280708000      1.862667000
H       -4.717438000     -2.247269000      1.930620000
C       -2.867755000     -1.448162000      2.666952000
H       -3.356289000     -0.764090000      3.354426000
C       -1.474593000     -1.435580000      2.569050000
C       -0.657703000     -0.517494000      3.458234000
H        0.398678000     -0.600552000      3.169678000
C       -1.064715000      0.944935000      3.297420000
H       -0.935569000      1.289702000      2.264373000
H       -0.459640000      1.583511000      3.950374000
H       -2.117965000      1.104114000      3.544454000
C       -0.764348000     -0.956508000      4.918375000
H       -1.796746000     -0.885864000      5.278614000
H       -0.146304000     -0.320736000      5.561270000
H       -0.437147000     -1.993121000      5.055409000
C       -0.974210000     -4.041893000     -0.233505000
H        0.064032000     -4.219838000      0.077805000
C       -1.644137000     -5.402749000     -0.385493000
H       -1.730624000     -5.927058000      0.571425000
H       -1.066420000     -6.036893000     -1.065205000
H       -2.649597000     -5.314914000     -0.809725000
C       -0.935307000     -3.314375000     -1.579454000
H       -1.952023000     -3.122991000     -1.942466000
H       -0.413688000     -3.918798000     -2.331921000
H       -0.426503000     -2.344253000     -1.511267000
C       -0.860614000      2.066306000     -1.012413000
C       -2.952320000      0.464366000     -1.449374000
C       -4.045623000      0.722015000     -0.670582000
C       -2.978914000     -0.559734000     -2.518885000
C       -3.958017000      1.669247000      0.397791000
O       -3.857854000     -1.370972000     -2.724707000
O       -3.798266000      1.376099000      1.580343000
O       -1.856942000     -0.477396000     -3.293665000
O       -4.173248000      2.965522000     -0.002886000
C       -1.833427000     -1.368195000     -4.404379000
H       -0.979735000     -1.070596000     -5.014176000
H       -1.716918000     -2.408046000     -4.081611000
H       -2.755224000     -1.290848000     -4.987049000
C       -4.162265000      3.904538000      1.067183000
H       -3.185316000      3.932692000      1.564015000
H       -4.376845000      4.876963000      0.619956000
H       -4.921006000      3.666191000      1.818547000
C       -0.250008000      3.363064000     -0.916808000
C        1.133513000      3.506390000     -0.725640000
C       -1.050771000      4.516505000     -1.001141000
C        1.702949000      4.768673000     -0.618495000
H        1.749482000      2.610749000     -0.667136000
C       -0.472162000      5.774235000     -0.892961000
H       -2.122201000      4.402556000     -1.141218000
C        0.902809000      5.906887000     -0.699123000
H        2.776136000      4.861648000     -0.470506000
H       -1.100213000      6.658741000     -0.956041000
H        1.347885000      6.893982000     -0.611218000
95
TS2_monometallic (G (BS1) = -2135.99625)
Au       0.193679000      0.278750000     -0.268288000
C        1.021454000     -1.321751000      0.658141000
N        2.320547000     -1.531204000      0.982267000
N        0.344632000     -2.358893000      1.209903000
C       -1.498820000      1.641045000     -1.091153000
C        3.376276000     -0.661954000      0.538013000
C        3.884275000      0.289968000      1.438026000
C        3.323934000      0.444906000      2.837760000
H        2.889356000     -0.516396000      3.140332000
C        2.196868000      1.480775000      2.836768000
H        2.579901000      2.470569000      2.561204000
H        1.741901000      1.562647000      3.829599000
H        1.403390000      1.225826000      2.122514000
C        4.385594000      0.809607000      3.868795000
H        5.226869000      0.109358000      3.858888000
H        3.953647000      0.801311000      4.873975000
H        4.786686000      1.815442000      3.704945000
C        4.873818000      1.152889000      0.961770000
H        5.286010000      1.906793000      1.627200000
C        5.326996000      1.070727000     -0.350684000
H        6.095131000      1.755027000     -0.701194000
C        4.795265000      0.125691000     -1.218235000
H        5.146989000      0.074574000     -2.246210000
C        3.803498000     -0.764530000     -0.795255000
C        3.227270000     -1.768566000     -1.773537000
H        2.480246000     -2.376857000     -1.249449000
C        2.514360000     -1.060114000     -2.925063000
H        1.701404000     -0.417268000     -2.561904000
H        2.080994000     -1.786869000     -3.620836000
H        3.206030000     -0.429408000     -3.495381000
C        4.302917000     -2.717754000     -2.296187000
H        5.072177000     -2.182342000     -2.863897000
H        3.862986000     -3.464817000     -2.965263000
H        4.803796000     -3.250685000     -1.481388000
C        2.458041000     -2.692642000      1.724900000
H        3.419809000     -3.035678000      2.072549000
C        1.209089000     -3.209151000      1.874299000
H        0.859546000     -4.093161000      2.384721000
C       -1.086027000     -2.466830000      1.061704000
C       -1.579727000     -3.312277000      0.053906000
C       -2.951464000     -3.264440000     -0.197678000
H       -3.372838000     -3.890938000     -0.979993000
C       -3.778674000     -2.401485000      0.514193000
H       -4.835797000     -2.343178000      0.270446000
C       -3.263637000     -1.593864000      1.519494000
H       -3.917739000     -0.890256000      2.029625000
C       -1.898020000     -1.611643000      1.822766000
C       -1.363362000     -0.750431000      2.950939000
H       -0.266311000     -0.802944000      2.941636000
C       -1.763550000      0.715260000      2.804206000
H       -1.356087000      1.153373000      1.885065000
H       -1.381789000      1.298729000      3.649436000
H       -2.850354000      0.845642000      2.762230000
C       -1.835859000     -1.307578000      4.294492000
H       -2.927649000     -1.264981000      4.373328000
H       -1.421294000     -0.724255000      5.123607000
H       -1.533031000     -2.351611000      4.432559000
C       -0.651591000     -4.175780000     -0.778887000
H        0.245515000     -4.383686000     -0.181098000
C       -1.264309000     -5.518650000     -1.157534000
H       -1.632840000     -6.063272000     -0.282786000
H       -0.521219000     -6.148208000     -1.657169000
H       -2.101571000     -5.402019000     -1.853770000
C       -0.199177000     -3.423128000     -2.032082000
H       -1.043294000     -3.276421000     -2.714053000
H        0.571539000     -3.986628000     -2.571801000
H        0.203618000     -2.430583000     -1.795376000
C       -0.395390000      2.237977000     -1.007884000
C       -2.806481000      1.057325000     -1.142997000
C       -3.719364000      1.470196000     -0.268890000
C       -3.081113000      0.060872000     -2.222516000
C       -4.636914000      1.833490000      0.672154000
O       -4.156504000     -0.431754000     -2.485058000
O       -4.881913000      1.220284000      1.731415000
O       -1.942739000     -0.234646000     -2.913483000
O       -5.314318000      2.997481000      0.342621000
C       -2.135291000     -1.120047000     -4.013018000
H       -1.139030000     -1.371533000     -4.379978000
H       -2.671997000     -2.021844000     -3.704701000
H       -2.711829000     -0.632593000     -4.805360000
C       -6.303359000      3.361689000      1.289727000
H       -5.875865000      3.546985000      2.281571000
H       -6.754076000      4.281322000      0.910458000
H       -7.077143000      2.592873000      1.394669000
C        0.501633000      3.358356000     -1.070067000
C        1.890462000      3.197180000     -0.928865000
C       -0.017097000      4.649747000     -1.273333000
C        2.735009000      4.298689000     -0.984686000
H        2.295581000      2.197472000     -0.772138000
C        0.835638000      5.743454000     -1.330986000
H       -1.090609000      4.778007000     -1.377831000
C        2.212408000      5.574842000     -1.185568000
H        3.806794000      4.157481000     -0.870494000
H        0.421662000      6.735855000     -1.486520000
H        2.874220000      6.435269000     -1.228028000
95
Int1-cis_monometallic (G (BS1) = -2136.011548)
Au       0.207033000      0.278886000     -0.270724000
C        1.009399000     -1.338126000      0.650532000
N        2.306406000     -1.563108000      0.967621000
N        0.322577000     -2.373780000      1.192647000
C       -1.422805000      1.660061000     -1.120287000
C        3.370493000     -0.700000000      0.531406000
C        3.887679000      0.238517000      1.440222000
C        3.328867000      0.385789000      2.841394000
H        2.885011000     -0.574048000      3.135016000
C        2.211875000      1.432476000      2.850181000
H        2.609410000      2.421001000      2.583837000
H        1.757724000      1.509469000      3.843776000
H        1.420911000      1.191848000      2.133651000
C        4.394009000      0.730558000      3.875691000
H        5.228422000      0.017382000      3.859121000
H        3.962005000      0.717053000      4.880790000
H        4.809709000      1.728959000      3.721158000
C        4.885522000      1.096236000      0.971953000
H        5.304990000      1.839870000      1.644357000
C        5.337881000      1.021955000     -0.341253000
H        6.112598000      1.702082000     -0.690374000
C        4.797030000      0.090250000     -1.217542000
H        5.143295000      0.045384000     -2.245982000
C        3.791753000     -0.794199000     -0.802801000
C        3.205837000     -1.783434000     -1.790363000
H        2.452965000     -2.389338000     -1.271909000
C        2.499810000     -1.057395000     -2.935156000
H        1.693064000     -0.415034000     -2.570926000
H        2.064377000     -1.773396000     -3.642592000
H        3.197547000     -0.428111000     -3.499624000
C        4.272250000     -2.738060000     -2.321955000
H        5.046651000     -2.204836000     -2.884712000
H        3.825110000     -3.474551000     -2.997938000
H        4.767952000     -3.283398000     -1.512215000
C        2.432612000     -2.737651000      1.699316000
H        3.391017000     -3.093161000      2.038712000
C        1.178722000     -3.243427000      1.844002000
H        0.820645000     -4.128697000      2.341233000
C       -1.109060000     -2.466484000      1.043580000
C       -1.610918000     -3.297667000      0.027977000
C       -2.982177000     -3.239161000     -0.223068000
H       -3.409642000     -3.859211000     -1.006261000
C       -3.805991000     -2.379874000      0.501808000
H       -4.862597000     -2.319006000      0.263568000
C       -3.283163000     -1.586696000      1.514559000
H       -3.930474000     -0.886534000      2.031254000
C       -1.912788000     -1.615573000      1.812625000
C       -1.374670000     -0.760163000      2.943889000
H       -0.278130000     -0.818251000      2.934040000
C       -1.765654000      0.705833000      2.800951000
H       -1.339091000      1.153258000      1.895839000
H       -1.402943000      1.282754000      3.661497000
H       -2.856139000      0.842441000      2.735523000
C       -1.847585000     -1.325284000      4.282224000
H       -2.943857000     -1.272864000      4.366502000
H       -1.432292000     -0.748775000      5.116758000
H       -1.554871000     -2.373488000      4.415452000
C       -0.691182000     -4.162246000     -0.817876000
H        0.208866000     -4.379451000     -0.227038000
C       -1.316863000     -5.495531000     -1.208990000
H       -1.685697000     -6.044757000     -0.339333000
H       -0.574906000     -6.122611000     -1.719452000
H       -2.152959000     -5.364310000     -1.904029000
C       -0.241354000     -3.397294000     -2.063982000
H       -1.088960000     -3.236064000     -2.739529000
H        0.523921000     -3.958166000     -2.613911000
H        0.171024000     -2.410899000     -1.823001000
C       -0.318597000      2.245490000     -1.026604000
C       -2.760395000      1.128728000     -1.112797000
C       -3.489818000      1.682853000     -0.119720000
C       -3.113940000      0.140551000     -2.171916000
C       -4.672963000      1.832815000      0.649665000
O       -4.208787000     -0.329466000     -2.404235000
O       -4.968819000      1.168389000      1.668147000
O       -1.993507000     -0.178905000     -2.890629000
O       -5.393858000      2.967573000      0.301044000
C       -2.214448000     -1.056941000     -3.988520000
H       -1.225804000     -1.334301000     -4.363035000
H       -2.769695000     -1.951350000     -3.683596000
H       -2.781301000     -0.556556000     -4.781168000
C       -6.319648000      3.366097000      1.296428000
H       -5.830747000      3.567351000      2.260519000
H       -6.776332000      4.288747000      0.925761000
H       -7.105682000      2.613146000      1.463586000
C        0.574482000      3.367520000     -1.058530000
C        1.961783000      3.201403000     -0.908986000
C        0.058330000      4.660768000     -1.239833000
C        2.807103000      4.300066000     -0.939713000
H        2.362158000      2.196401000     -0.766585000
C        0.911762000      5.751569000     -1.272466000
H       -1.018981000      4.785590000     -1.343167000
C        2.286933000      5.578140000     -1.123719000
H        3.877568000      4.157281000     -0.821907000
H        0.497515000      6.749386000     -1.413740000
H        2.947242000      6.442423000     -1.153165000
95
Int2_monometallic (G (BS1) = -2136.017989)
Au       0.157120000      0.331282000     -0.127345000
C        0.554854000     -1.649871000      0.058488000
N        1.730333000     -2.238505000      0.402382000
N       -0.318688000     -2.677700000     -0.082262000
C       -0.655030000      2.441280000     -0.224687000
C        2.926420000     -1.512385000      0.727186000
C        3.009666000     -0.893235000      1.983619000
C        1.898032000     -0.953604000      3.012121000
H        1.034542000     -1.460117000      2.565168000
C        1.442355000      0.445653000      3.418287000
H        2.247125000      1.005984000      3.907302000
H        0.605674000      0.389083000      4.121841000
H        1.111587000      1.027764000      2.550061000
C        2.325557000     -1.768616000      4.231105000
H        2.623347000     -2.786126000      3.955848000
H        1.503732000     -1.843148000      4.951001000
H        3.174009000     -1.302667000      4.745105000
C        4.189704000     -0.203222000      2.277936000
H        4.287919000      0.286427000      3.244075000
C        5.230291000     -0.139230000      1.362083000
H        6.139096000      0.401550000      1.612914000
C        5.110693000     -0.751529000      0.118021000
H        5.926171000     -0.678154000     -0.596775000
C        3.952320000     -1.448160000     -0.232118000
C        3.765332000     -2.023623000     -1.622328000
H        3.093735000     -2.888641000     -1.544948000
C        3.079619000     -0.987882000     -2.518173000
H        2.139445000     -0.625173000     -2.083500000
H        2.856643000     -1.410929000     -3.504093000
H        3.728981000     -0.116695000     -2.666183000
C        5.061484000     -2.507010000     -2.259493000
H        5.735663000     -1.676300000     -2.494028000
H        4.849854000     -3.017799000     -3.203599000
H        5.603275000     -3.205451000     -1.613911000
C        1.591229000     -3.614933000      0.477008000
H        2.417555000     -4.254628000      0.744641000
C        0.300141000     -3.890708000      0.161793000
H       -0.235996000     -4.823994000      0.089510000
C       -1.691401000     -2.511888000     -0.483883000
C       -1.960434000     -2.244021000     -1.832525000
C       -3.298543000     -2.067440000     -2.191885000
H       -3.543360000     -1.844124000     -3.227506000
C       -4.310912000     -2.154077000     -1.247729000
H       -5.342667000     -1.993610000     -1.546644000
C       -4.007112000     -2.405471000      0.085126000
H       -4.806728000     -2.444324000      0.819736000
C       -2.687599000     -2.576904000      0.503818000
C       -2.344150000     -2.720688000      1.973504000
H       -1.429292000     -3.323995000      2.057743000
C       -2.051696000     -1.341422000      2.571673000
H       -1.234919000     -0.831114000      2.047432000
H       -1.777837000     -1.428319000      3.630361000
H       -2.930993000     -0.693127000      2.488862000
C       -3.428391000     -3.423162000      2.781499000
H       -4.330689000     -2.807771000      2.867885000
H       -3.077055000     -3.613341000      3.800344000
H       -3.718654000     -4.382371000      2.340721000
C       -0.879249000     -2.128573000     -2.888280000
H        0.097679000     -2.249531000     -2.403708000
C       -1.010442000     -3.233294000     -3.934336000
H       -0.960159000     -4.229041000     -3.480423000
H       -0.208557000     -3.161978000     -4.677208000
H       -1.963277000     -3.162463000     -4.470952000
C       -0.898308000     -0.747225000     -3.539960000
H       -1.836592000     -0.572165000     -4.077678000
H       -0.079559000     -0.645389000     -4.260662000
H       -0.801902000      0.049967000     -2.792783000
C        0.589592000      2.534379000     -0.285496000
C       -2.077229000      2.377900000     -0.123564000
C       -2.659624000      1.147821000     -0.211959000
C       -2.805430000      3.652668000      0.088570000
C       -4.086066000      0.988966000     -0.163405000
O       -4.001714000      3.759414000      0.269593000
O       -4.831533000      0.969718000     -1.135001000
O       -1.963494000      4.720400000      0.055944000
O       -4.525109000      0.690007000      1.104514000
C       -2.602055000      5.982114000      0.246487000
H       -1.814212000      6.732555000      0.175259000
H       -3.359705000      6.157454000     -0.522107000
H       -3.082931000      6.035170000      1.227369000
C       -5.919543000      0.441116000      1.190037000
H       -6.242171000     -0.307027000      0.458211000
H       -6.104091000      0.078270000      2.203973000
H       -6.496596000      1.356596000      1.017990000
C        1.904851000      3.074467000     -0.428835000
C        3.058668000      2.274351000     -0.391336000
C        2.044327000      4.463719000     -0.614568000
C        4.314354000      2.847534000     -0.547740000
H        2.953603000      1.200701000     -0.241499000
C        3.304745000      5.024957000     -0.763148000
H        1.153570000      5.085019000     -0.641763000
C        4.444714000      4.221821000     -0.734531000
H        5.195089000      2.210728000     -0.521579000
H        3.397834000      6.098013000     -0.906601000
H        5.428196000      4.666635000     -0.856471000
95
TS3_monometallic (G (BS1) = -2136.013869)
Au       0.053036000      0.343461000     -0.047952000
C        0.460395000     -1.638717000      0.035692000
N        1.584988000     -2.252378000      0.495742000
N       -0.375494000     -2.661994000     -0.284284000
C       -0.485034000      2.601698000     -0.144273000
C        2.769555000     -1.563301000      0.923192000
C        2.779059000     -0.947088000      2.182779000
C        1.589594000     -0.964691000      3.121522000
H        0.743064000     -1.427238000      2.602041000
C        1.163100000      0.449140000      3.508360000
H        1.936118000      0.959578000      4.093879000
H        0.252226000      0.422275000      4.114983000
H        0.954948000      1.062110000      2.623485000
C        1.890862000     -1.808704000      4.358622000
H        2.150412000     -2.839149000      4.092797000
H        1.022716000     -1.842383000      5.024637000
H        2.729578000     -1.393239000      4.929153000
C        3.961108000     -0.308356000      2.572099000
H        4.000327000      0.180134000      3.543028000
C        5.076737000     -0.297985000      1.746783000
H        5.986591000      0.199511000      2.072493000
C        5.031052000     -0.907593000      0.496765000
H        5.905470000     -0.875814000     -0.147737000
C        3.872401000     -1.544204000      0.049206000
C        3.770462000     -2.092772000     -1.361185000
H        3.050966000     -2.921633000     -1.355146000
C        3.215290000     -1.010655000     -2.292795000
H        2.268165000     -0.595083000     -1.925405000
H        3.044183000     -1.413304000     -3.297705000
H        3.923422000     -0.178179000     -2.382682000
C        5.087310000     -2.636506000     -1.899781000
H        5.820119000     -1.840076000     -2.067623000
H        4.926914000     -3.125327000     -2.865333000
H        5.538630000     -3.369540000     -1.223762000
C        1.448025000     -3.630783000      0.469889000
H        2.237841000     -4.285968000      0.802759000
C        0.213686000     -3.887633000     -0.030521000
H       -0.302086000     -4.815042000     -0.225939000
C       -1.693425000     -2.490636000     -0.831244000
C       -1.815629000     -2.109918000     -2.176010000
C       -3.109066000     -1.958330000     -2.680889000
H       -3.238638000     -1.659924000     -3.718983000
C       -4.221867000     -2.169832000     -1.879111000
H       -5.218193000     -2.026901000     -2.287013000
C       -4.065240000     -2.533166000     -0.547700000
H       -4.942299000     -2.669123000      0.081387000
C       -2.796884000     -2.699881000      0.010382000
C       -2.652263000     -3.036584000      1.481397000
H       -1.596024000     -3.247015000      1.687115000
C       -3.057617000     -1.842770000      2.344347000
H       -2.487128000     -0.943518000      2.089699000
H       -2.902142000     -2.062650000      3.406678000
H       -4.116623000     -1.598824000      2.205886000
C       -3.446725000     -4.283167000      1.860317000
H       -4.522881000     -4.133185000      1.721001000
H       -3.289489000     -4.534616000      2.914266000
H       -3.155819000     -5.152500000      1.260770000
C       -0.623403000     -1.871314000     -3.080598000
H        0.293092000     -1.998290000     -2.492048000
C       -0.579385000     -2.891835000     -4.215649000
H       -0.541551000     -3.918306000     -3.834825000
H        0.304292000     -2.733777000     -4.843580000
H       -1.461153000     -2.811679000     -4.861590000
C       -0.620958000     -0.443620000     -3.621401000
H       -1.495241000     -0.252095000     -4.253218000
H        0.272581000     -0.258530000     -4.227406000
H       -0.639134000      0.291301000     -2.807412000
C        0.751793000      2.575159000     -0.278827000
C       -1.897412000      2.595247000      0.045453000
C       -2.451184000      1.371098000      0.269623000
C       -2.635626000      3.877938000     -0.003164000
C       -3.876443000      1.198553000      0.400831000
O       -3.827938000      4.011194000      0.188795000
O       -4.636927000      0.942285000     -0.522606000
O       -1.807915000      4.916643000     -0.289439000
O       -4.279270000      1.211208000      1.707666000
C       -2.454847000      6.187750000     -0.348729000
H       -1.670978000      6.915400000     -0.559974000
H       -3.208464000      6.206820000     -1.140854000
H       -2.942483000      6.424118000      0.601075000
C       -5.675529000      1.008545000      1.880547000
H       -6.019430000      0.108562000      1.360147000
H       -5.839042000      0.907447000      2.954855000
H       -6.245466000      1.862291000      1.498450000
C        2.107208000      2.986065000     -0.451190000
C        3.193739000      2.108881000     -0.306594000
C        2.358000000      4.336570000     -0.765233000
C        4.493091000      2.571405000     -0.476716000
H        2.998954000      1.065612000     -0.062934000
C        3.659919000      4.785967000     -0.931336000
H        1.517589000      5.016820000     -0.874193000
C        4.733467000      3.907116000     -0.790352000
H        5.322518000      1.877751000     -0.361943000
H        3.838531000      5.830016000     -1.173936000
H        5.751242000      4.263143000     -0.923722000
95
Complex 15 (G (BS1) = -2136.06692)
Au      -0.276559000      0.550112000     -0.209980000
O       -0.554648000      4.038116000      0.128786000
O       -0.729719000      3.628819000     -2.092752000
O        2.014252000      4.786686000     -1.271930000
C       -1.369917000     -1.069663000      0.432022000
C        0.702727000      2.269942000     -0.755179000
O        3.990364000      3.694558000     -1.244937000
C        2.927547000      1.308137000     -0.707541000
N       -2.139528000     -1.916870000     -0.302167000
C       -3.077737000     -0.892611000     -2.309443000
N       -1.602520000     -1.439618000      1.719694000
C       -0.214942000      3.395510000     -1.014421000
C       -1.533660000      5.060519000     -0.044637000
H       -2.453084000      4.655434000     -0.480244000
H       -1.154814000      5.852689000     -0.696890000
H       -1.733196000      5.458623000      0.950856000
C        2.054349000      2.419438000     -0.861671000
C        2.644219000      3.752574000     -1.144850000
C        4.613201000      4.948658000     -1.524143000
H        5.683031000      4.746951000     -1.573352000
H        4.400953000      5.675496000     -0.735325000
H        4.261304000      5.355580000     -2.475905000
C        3.663033000      0.342847000     -0.582868000
C        4.461201000     -0.824112000     -0.463934000
C        4.220586000     -1.925524000     -1.306816000
H        3.443966000     -1.843735000     -2.061552000
C        4.957293000     -3.094211000     -1.170924000
H        4.752586000     -3.936255000     -1.827718000
C        5.951807000     -3.189208000     -0.198440000
H        6.527174000     -4.104835000     -0.092138000
C        6.207942000     -2.100693000      0.634259000
H        6.984463000     -2.167518000      1.391767000
C        5.473712000     -0.928222000      0.507205000
H        5.665297000     -0.082683000      1.162031000
C       -2.240381000     -1.860316000     -1.735743000
C       -1.483418000     -2.769434000     -2.493893000
C       -0.525885000     -3.742116000     -1.835787000
H       -0.898063000     -3.952684000     -0.824953000
C        0.855198000     -3.097859000     -1.693993000
H        1.540618000     -3.760450000     -1.153547000
H        0.814227000     -2.140355000     -1.159875000
H        1.285417000     -2.901402000     -2.683191000
C       -0.419201000     -5.074124000     -2.568244000
H       -1.398101000     -5.537714000     -2.725991000
H        0.194442000     -5.773072000     -1.991578000
H        0.059856000     -4.965233000     -3.547132000
C       -1.593943000     -2.689972000     -3.882958000
H       -1.019498000     -3.372262000     -4.503622000
C       -2.418108000     -1.744048000     -4.482999000
H       -2.486541000     -1.697210000     -5.566300000
C       -3.149318000     -0.857124000     -3.705065000
H       -3.790818000     -0.118896000     -4.180990000
C       -3.909695000      0.071070000     -1.487650000
H       -3.654696000     -0.069072000     -0.430492000
C       -3.600790000      1.523602000     -1.839686000
H       -3.833046000      1.745465000     -2.887149000
H       -2.543598000      1.763641000     -1.682654000
H       -4.200145000      2.202525000     -1.223432000
C       -5.398185000     -0.231648000     -1.651479000
H       -5.720459000     -0.082820000     -2.688484000
H       -6.001349000      0.430383000     -1.021565000
H       -5.636853000     -1.265213000     -1.377831000
C       -2.845881000     -2.787779000      0.510290000
H       -3.514608000     -3.529739000      0.102512000
C       -2.503100000     -2.488037000      1.789354000
H       -2.808238000     -2.915013000      2.732148000
C       -0.999204000     -0.791749000      2.852466000
C       -1.647292000      0.319851000      3.411883000
C       -2.952527000      0.865858000      2.869300000
H       -3.299493000      0.197561000      2.071835000
C       -2.747297000      2.247099000      2.249588000
H       -2.004461000      2.219199000      1.444272000
H       -2.393013000      2.969419000      2.994530000
H       -3.687280000      2.630512000      1.836833000
C       -4.035062000      0.896285000      3.944980000
H       -4.984423000      1.247002000      3.527649000
H       -3.769829000      1.573322000      4.764817000
H       -4.204513000     -0.095173000      4.378199000
C       -1.027592000      0.941372000      4.498741000
H       -1.500242000      1.810229000      4.951520000
C        0.181293000      0.473472000      4.998718000
H        0.648719000      0.974738000      5.841864000
C        0.800787000     -0.625604000      4.416591000
H        1.755244000     -0.974069000      4.803611000
C        0.225908000     -1.284115000      3.327651000
C        0.958540000     -2.427350000      2.656167000
H        0.261043000     -2.933440000      1.976650000
C        2.111461000     -1.876010000      1.816659000
H        2.642306000     -2.680024000      1.295314000
H        2.838321000     -1.355158000      2.451369000
H        1.760023000     -1.154303000      1.068381000
C        1.459241000     -3.468061000      3.652604000
H        0.648828000     -3.865443000      4.272432000
H        2.219561000     -3.056175000      4.324665000
H        1.922022000     -4.307523000      3.124378000
