71
12_re_ts
C       -1.059900   -2.555900    0.293500
C       -2.281500   -1.876800   -0.000300
C       -2.545700   -0.968400    1.067600
C       -1.506600   -1.044400    2.031500
C       -0.603800   -2.056400    1.555300
C        0.566000   -2.585200    2.343500
H        1.124700   -1.789400    2.849500
H        0.219900   -3.276500    3.122300
H        1.266900   -3.138700    1.712700
C       -0.488200   -3.703200   -0.492700
H        0.605900   -3.722700   -0.474400
H       -0.838000   -4.662700   -0.091100
H       -0.799900   -3.653600   -1.540900
C       -1.437000   -0.309100    3.341300
H       -1.916600    0.674600    3.273500
H       -1.953600   -0.866000    4.133600
H       -0.403800   -0.156900    3.669700
C       -3.309100   -1.843700   -1.012800
H       -3.313000   -2.460400   -1.905200
C       -4.325400   -0.983600   -0.713300
C       -5.571200   -0.713300   -1.501900
H       -5.579800   -1.327100   -2.407500
H       -6.471800   -0.950200   -0.923400
H       -5.646100    0.339100   -1.804400
S       -4.077300   -0.138100    0.839400
Sc      -0.483100   -0.171700   -0.013800
C        1.629400    0.082300   -1.516600
C        0.497300   -0.659800   -1.966900
H        1.704000    1.115000   -1.843700
H       -0.167900   -0.160400   -2.676100
Si       2.854000    1.984500    0.985800
C        3.127400    3.143800   -0.481500
H        3.601100    2.642500   -1.330600
H        2.182400    3.582800   -0.827400
H        3.781700    3.972600   -0.185900
C        4.405200    1.034600    1.466500
H        4.213200    0.395500    2.337100
H        4.777700    0.400100    0.657900
H        5.204000    1.733400    1.743700
C        2.249800    3.013100    2.457400
H        1.348300    3.588500    2.207900
H        2.014700    2.380400    3.322100
H        3.016600    3.730700    2.773600
C        1.410500    0.784800    0.603200
H        0.533100    1.366700    0.985700
H        1.529900   -0.097800    1.257100
C       -2.297800    1.682000   -1.923400
O       -1.501400    1.606000   -0.682300
C       -1.817200    2.749400    0.190100
C       -2.591500    3.714600   -0.700500
C       -3.335800    2.764100   -1.651900
H       -1.607400    1.951300   -2.728600
H       -2.719000    0.691000   -2.099400
H       -2.423600    2.368600    1.016900
H       -0.870400    3.144700    0.564900
H       -3.264500    4.349600   -0.118900
H       -1.902700    4.359900   -1.256500
H       -4.207600    2.330700   -1.152500
H       -3.664300    3.252400   -2.572900
H        0.628700   -1.724700   -2.141800
C        2.934900   -0.602800   -1.323400
C        4.069500   -0.115800   -1.986900
C        3.049400   -1.766600   -0.549400
C        5.293200   -0.779300   -1.875800
H        3.993500    0.773700   -2.606200
C        4.271800   -2.422300   -0.427000
H        2.176500   -2.146300   -0.027900
C        5.399700   -1.928600   -1.090300
H        6.162800   -0.394100   -2.399900
H        4.347500   -3.315900    0.186000
H        6.354000   -2.437700   -0.995200

71
12_si_ts
C       -1.752700   -1.978200   -1.531200
C       -2.710200   -1.018300   -1.085500
C       -2.763100   -1.085000    0.339000
C       -1.852900   -2.067500    0.809600
C       -1.242400   -2.629000   -0.365100
C       -0.265400   -3.775100   -0.380900
H        0.251600   -3.885900    0.576700
H       -0.779800   -4.723100   -0.582700
H        0.497000   -3.649100   -1.157700
C       -1.477700   -2.363100   -2.957500
H       -0.428900   -2.637100   -3.118700
H       -2.084800   -3.229500   -3.249000
H       -1.723200   -1.547300   -3.645100
C       -1.666000   -2.493800    2.239800
H       -1.778700   -1.646500    2.927200
H       -2.415700   -3.242400    2.525800
H       -0.680100   -2.935300    2.414300
C       -3.628100   -0.041900   -1.620900
H       -3.759500    0.163500   -2.678000
C       -4.368300    0.579300   -0.657200
C       -5.435400    1.616800   -0.836500
H       -5.569100    1.834500   -1.900300
H       -6.397600    1.275900   -0.436700
H       -5.185500    2.555900   -0.326500
S       -3.974500    0.010800    0.988500
Sc      -0.504400   -0.291400   -0.216300
C        1.729400    0.022800   -1.534800
C        0.479700    0.358500   -2.132100
H        2.160700   -0.928700   -1.829300
H        0.273100    1.420400   -2.280700
Si       3.160200   -1.545800    1.095000
C        4.366700   -0.239600    1.715900
H        4.600800    0.510200    0.955000
H        3.956000    0.281000    2.590000
H        5.307400   -0.709000    2.028300
C        3.857200   -2.559300   -0.339000
H        3.091500   -3.213300   -0.774900
H        4.269000   -1.934700   -1.137700
H        4.668600   -3.203400    0.020600
C        2.718200   -2.724600    2.509300
H        2.242200   -2.194300    3.343500
H        2.034200   -3.516400    2.178900
H        3.617400   -3.214700    2.902100
C        1.511900   -0.718900    0.576700
H        1.394400    0.210700    1.160900
H        0.765200   -1.465600    0.941700
C       -1.577000    2.735200   -0.115300
O       -0.914100    1.642700    0.627000
C       -0.936200    1.925000    2.071800
C       -1.315900    3.398000    2.167800
C       -2.251800    3.576700    0.961400
H       -0.790900    3.277700   -0.648900
H       -2.266800    2.273700   -0.823400
H       -1.689800    1.270600    2.519200
H        0.055000    1.685100    2.463500
H       -1.797800    3.630500    3.120700
H       -0.426900    4.030300    2.067100
H       -3.244000    3.173200    1.186300
H       -2.358400    4.620100    0.654000
H        0.121600   -0.288400   -2.928200
C        2.727300    1.078300   -1.211100
C        4.032700    0.948500   -1.705400
C        2.390700    2.232400   -0.485500
C        4.981200    1.948000   -1.478500
H        4.305700    0.069700   -2.282700
C        3.340400    3.223000   -0.246600
H        1.383900    2.343200   -0.091000
C        4.640800    3.083400   -0.741900
H        5.986400    1.834300   -1.873300
H        3.069600    4.105700    0.326000
H        5.381000    3.855600   -0.555400

71
21_si_ts
C        1.473300    0.861800    1.802600
C        2.160000   -0.169700    1.091700
C        1.549800   -1.416600    1.434800
C        0.473700   -1.193100    2.330800
C        0.439600    0.224100    2.559500
C       -0.493300    0.906700    3.522900
H       -1.481800    0.433800    3.537400
H       -0.098100    0.864200    4.545900
H       -0.629700    1.963400    3.272700
C        1.891700    2.300800    1.905500
H        1.038200    2.976300    2.005100
H        2.528100    2.440300    2.789100
H        2.458500    2.618000    1.028600
C       -0.386900   -2.222200    3.011600
H       -0.248400   -3.213900    2.570400
H       -0.129900   -2.302900    4.074900
H       -1.454700   -1.974400    2.960600
C        3.244500   -0.333000    0.152100
H        3.833300    0.485500   -0.245900
C        3.479800   -1.636700   -0.171400
C        4.539000   -2.192300   -1.074700
H        5.123400   -1.375900   -1.509400
H        5.227500   -2.848000   -0.528500
H        4.111700   -2.780700   -1.896600
S        2.372100   -2.765900    0.664400
Sc      -0.119400   -0.088800    0.192800
C       -1.365400    1.232800   -1.562800
C        0.041400    1.309900   -1.635200
H       -1.872500    0.479100   -2.156300
H       -1.937100    2.142000   -1.421800
C        0.812500    2.534900   -1.333800
C        2.163100    2.611400   -1.726700
C        0.250100    3.648000   -0.681600
C        2.917800    3.757600   -1.486800
H        2.615000    1.764900   -2.239300
C        1.006800    4.795500   -0.443900
H       -0.787100    3.625500   -0.356300
C        2.343700    4.857600   -0.841500
H        3.954100    3.796400   -1.810800
H        0.548100    5.644400    0.055400
H        2.930100    5.752200   -0.656300
H        0.538100    0.597900   -2.299000
Si      -4.092100    0.501500   -0.097100
C       -5.049100    0.323800    1.519700
H       -4.727900   -0.559200    2.086300
H       -4.912000    1.201400    2.162800
H       -6.124300    0.219200    1.329100
C       -4.354400   -1.035400   -1.172500
H       -3.661900   -1.075500   -2.022500
H       -4.231200   -1.956400   -0.589000
H       -5.372000   -1.051300   -1.580500
C       -4.633400    2.060800   -1.012000
H       -4.323500    2.970800   -0.483400
H       -4.240200    2.111000   -2.033600
H       -5.727300    2.085400   -1.084300
C       -2.234900    0.596400    0.335400
H       -2.075400   -0.345500    0.933800
H       -2.060100    1.431300    1.033700
C        0.310400   -2.159300   -2.241100
O       -0.443600   -1.837400   -1.012600
C       -1.145900   -3.034200   -0.529300
C       -1.201400   -3.950300   -1.742700
C        0.149900   -3.666300   -2.419400
H       -0.149600   -1.585200   -3.050500
H        1.342500   -1.837700   -2.086400
H       -0.552700   -3.459400    0.284000
H       -2.118200   -2.705600   -0.159200
H       -1.323000   -4.998200   -1.456900
H       -2.035300   -3.668900   -2.395100
H        0.954800   -4.193000   -1.897600
H        0.168900   -3.953000   -3.473900

20
AOB,-424.169030
C        0.470100   -0.233800    0.028200
C        0.940700    1.085100    0.057000
C        2.318500    1.324900    0.003300
C        3.227100    0.272200   -0.079900
C        2.747200   -1.042800   -0.110400
C        1.381400   -1.297800   -0.056900
H        0.255800    1.922900    0.117400
H        2.675100    2.351500    0.026200
H        4.294400    0.469000   -0.121400
H        3.442700   -1.875500   -0.175700
H        0.990000   -2.310000   -0.078900
O       -0.847600   -0.592100    0.072600
C       -1.829500    0.435600    0.206600
H       -1.795600    1.120100   -0.653500
H       -1.620900    1.024500    1.114900
C       -3.170500   -0.226300    0.312900
H       -3.242700   -1.007100    1.068700
C       -4.227600    0.106300   -0.426300
H       -5.192700   -0.374400   -0.292400
H       -4.169900    0.876400   -1.193100

16
St,-309.650838
C       -1.955200   -0.530700   -0.000200
C       -2.976600    0.335700    0.000300
H       -2.188800   -1.595800   -0.000700
H       -4.004500   -0.014000    0.000200
H       -2.836500    1.413400    0.000900
C       -0.515500   -0.221800   -0.000100
C       -0.010200    1.092200   -0.000200
C        0.407400   -1.282400    0.000000
C        1.361000    1.330500   -0.000100
H       -0.695700    1.934600   -0.000400
C        1.782000   -1.045800    0.000100
H        0.037800   -2.305600    0.000000
C        2.265500    0.263100    0.000100
H        1.728400    2.353500   -0.000100
H        2.473900   -1.883900    0.000300
H        3.335400    0.452800    0.000200

13
THF,-232.446979
C       -1.181400    0.464000   -0.000000
O        0.000000    1.257700   -0.000000
C        1.181400    0.464000   -0.000000
C        0.774100   -1.027900    0.000000
C       -0.774100   -1.027900    0.000000
H       -1.779400    0.720100    0.886000
H       -1.779400    0.720100   -0.886000
H        1.779500    0.720000   -0.886000
H        1.779500    0.720000    0.886000
H        1.171200   -1.543800   -0.879600
H        1.171200   -1.543800    0.879600
H       -1.171200   -1.543800   -0.879600
H       -1.171200   -1.543800    0.879600

71
a,-1862.642162
C       -1.328600   -2.000900   -1.728700
C       -2.228500   -1.595700   -0.693700
C       -1.594100   -1.847200    0.558500
C       -0.293300   -2.373500    0.338400
C       -0.149300   -2.489100   -1.089400
C        1.034200   -3.099300   -1.787600
H        1.972300   -2.885200   -1.265600
H        0.933400   -4.190700   -1.843500
H        1.131000   -2.725500   -2.810700
C       -1.630300   -2.036800   -3.201500
H       -0.779800   -1.714300   -3.811800
H       -1.887600   -3.055100   -3.518500
H       -2.484700   -1.397600   -3.447200
C        0.656800   -2.879600    1.388900
H        0.637400   -2.255800    2.289900
H        0.387000   -3.898100    1.696200
H        1.688100   -2.913300    1.026000
C       -3.536000   -1.003100   -0.533200
H       -4.191500   -0.726500   -1.352000
C       -3.901200   -0.865200    0.775000
C       -5.188700   -0.330500    1.325100
H       -5.848800   -0.029800    0.506200
H       -5.712500   -1.085000    1.923700
H       -5.026100    0.542600    1.969800
S       -2.650800   -1.451000    1.904600
Sc      -0.319000   -0.097300   -0.575300
C        2.525500    0.268500   -1.655500
C        1.120800    0.354300   -2.231600
H        3.171700    1.102000   -1.968100
H        2.998200   -0.639200   -2.044200
C        0.354400    1.584500   -2.200200
C       -1.037400    1.522200   -2.534500
C        0.797500    2.789200   -1.583400
C       -1.891600    2.621900   -2.347900
H       -1.409300    0.654800   -3.078100
C       -0.058900    3.870900   -1.408300
H        1.839900    2.883200   -1.296000
C       -1.410200    3.800500   -1.786200
H       -2.927700    2.549500   -2.667200
H        0.331300    4.791300   -0.981300
H       -2.063200    4.657300   -1.653200
H        0.917400   -0.282900   -3.093200
Si       4.196100   -0.156000    0.731300
C        3.909900   -0.172900    2.601000
H        3.591700    0.809400    2.972700
H        3.148000   -0.909900    2.885900
H        4.830400   -0.435900    3.135300
C        5.402300    1.206800    0.239400
H        5.558800    1.231400   -0.845400
H        5.041100    2.195300    0.549100
H        6.380900    1.052200    0.709100
C        4.788700   -1.848200    0.140200
H        4.080400   -2.642000    0.410100
H        4.921800   -1.873500   -0.947700
H        5.753400   -2.106300    0.592700
C        2.508600    0.197400   -0.105100
H        2.108600    1.128800    0.320700
H        1.865500   -0.639100    0.241700
C       -1.648500    2.017500    1.372300
O       -0.488700    1.114600    1.218900
C        0.130100    0.870600    2.526100
C       -0.366200    2.016500    3.396300
C       -1.799600    2.218400    2.877800
H       -1.398700    2.933200    0.834700
H       -2.509700    1.533200    0.904100
H       -0.221400   -0.100400    2.886800
H        1.209000    0.843900    2.374600
H       -0.328300    1.767100    4.459700
H        0.239900    2.913600    3.228300
H       -2.464600    1.456700    3.296800
H       -2.205200    3.205100    3.115500

71
aInt,-1862.622374
C        0.938800   -1.790200   -1.811300
C       -0.389000   -1.991000   -1.314600
C       -0.282800   -2.493400    0.013200
C        1.085000   -2.611000    0.375400
C        1.835400   -2.211100   -0.780600
C        3.326500   -2.343200   -0.903200
H        3.845700   -1.998800   -0.003800
H        3.600000   -3.395000   -1.057600
H        3.714000   -1.774900   -1.750600
C        1.311400   -1.398400   -3.216200
H        2.257400   -0.848600   -3.254500
H        1.429400   -2.286200   -3.850300
H        0.540300   -0.774700   -3.681800
C        1.642800   -3.206000    1.637100
H        0.918000   -3.161900    2.456900
H        1.895900   -4.263500    1.487500
H        2.554200   -2.694700    1.962600
C       -1.762900   -1.867000   -1.738500
H       -2.076600   -1.534600   -2.722500
C       -2.655100   -2.281400   -0.792700
C       -4.151000   -2.305700   -0.882500
H       -4.470400   -1.988900   -1.880200
H       -4.551300   -3.310300   -0.703900
H       -4.613400   -1.633700   -0.147800
S       -1.858900   -2.860800    0.693800
Sc       0.675400   -0.207600    0.062000
C        0.571600    1.725500   -1.658300
C       -0.726100    1.490800   -1.973700
H        0.868200    2.509600   -0.966300
H        1.371600    1.253900   -2.225000
C       -1.902500    2.155300   -1.410600
C       -3.169400    1.575800   -1.611300
C       -1.809300    3.346600   -0.662700
C       -4.309300    2.146300   -1.048600
H       -3.251300    0.662300   -2.192900
C       -2.950300    3.921000   -0.110400
H       -0.848500    3.835700   -0.532800
C       -4.201200    3.317300   -0.293500
H       -5.280100    1.686500   -1.207100
H       -2.870500    4.845800    0.452900
H       -5.089500    3.770600    0.136400
H       -0.937100    0.717700   -2.709700
Si       3.877100    1.587100    0.301400
C        5.365100    1.569600    1.470600
H        5.095600    1.951400    2.462900
H        5.754900    0.552500    1.602000
H        6.183100    2.191100    1.085400
C        3.252200    3.378400    0.152600
H        2.733700    3.573100   -0.794000
H        2.577000    3.646100    0.975900
H        4.099100    4.074000    0.191500
C        4.471400    1.020800   -1.409300
H        5.031700    0.081600   -1.349000
H        3.648300    0.873500   -2.120200
H        5.143500    1.772500   -1.841100
C        2.500000    0.494600    1.007500
H        2.111300    1.080300    1.865000
H        2.991400   -0.387100    1.452100
C       -2.157000    0.564200    1.541800
O       -0.708400    0.273800    1.639300
C       -0.379900   -0.138600    3.017900
C       -1.570300    0.321400    3.847000
C       -2.743100    0.118100    2.875100
H       -2.250000    1.638100    1.376300
H       -2.538900    0.020700    0.678600
H       -0.274400   -1.227700    3.016200
H        0.571200    0.327000    3.276600
H       -1.670900   -0.259500    4.767400
H       -1.462800    1.378200    4.114900
H       -3.024500   -0.938500    2.831800
H       -3.625500    0.705700    3.142100

87
aInt_iso,-2172.301049
C        0.591100    2.019100    1.950700
C       -0.713000    2.455900    1.583800
C       -0.645300    2.962800    0.253100
C        0.673500    2.824200   -0.248800
C        1.438300    2.236400    0.820700
C        2.928300    2.014800    0.828000
H        3.344100    1.955100   -0.179500
H        3.431400    2.841400    1.346400
H        3.191300    1.090500    1.350900
C        1.043000    1.672000    3.336500
H        1.896300    0.991500    3.337000
H        1.344300    2.588300    3.862200
H        0.243100    1.204600    3.915600
C        1.195500    3.411700   -1.529000
H        0.545700    3.196500   -2.386100
H        1.259300    4.504600   -1.446200
H        2.196100    3.043700   -1.760300
C       -2.022800    2.614800    2.168100
H       -2.295400    2.278900    3.162500
C       -2.891100    3.276600    1.352900
C       -4.319100    3.644500    1.619000
H       -4.609900    3.312800    2.620100
H       -4.471900    4.728800    1.562500
H       -5.001900    3.180900    0.895300
S       -2.151500    3.744400   -0.205200
Sc      -0.187500    0.513700    0.136900
C       -1.316300   -1.948900    0.597900
C       -0.762500   -0.979500    1.661000
H       -0.953600   -1.692500   -0.422000
H       -2.397000   -1.784400    0.546500
C        0.553000   -1.340600    2.246000
C        1.695800   -1.488600    1.429800
C        0.739200   -1.481400    3.636100
C        2.967400   -1.700600    1.972900
H        1.594200   -1.484100    0.345300
C        1.997300   -1.724400    4.179100
H       -0.124100   -1.395100    4.291000
C        3.124500   -1.818000    3.352900
H        3.827100   -1.787700    1.315300
H        2.104300   -1.838700    5.254300
H        4.105800   -1.999700    3.780500
H       -1.504800   -0.780000    2.437900
Si      -1.927900   -4.542600   -0.509700
C       -1.322100   -6.323600   -0.372800
H       -0.244100   -6.395400   -0.561900
H       -1.510900   -6.731100    0.627600
H       -1.829800   -6.973100   -1.095800
C       -1.553900   -3.851500   -2.240300
H       -1.953600   -2.835300   -2.360400
H       -0.476100   -3.817000   -2.443300
H       -2.011700   -4.473300   -3.018600
C       -3.793800   -4.439600   -0.209500
H       -4.058700   -4.816900    0.785500
H       -4.162300   -3.407600   -0.279600
H       -4.347600   -5.034200   -0.945700
C       -1.037200   -3.456400    0.777900
H        0.044000   -3.641800    0.737000
H       -1.350000   -3.754600    1.787900
C       -3.280000    0.391800   -0.849300
O       -1.881600    0.586600   -1.285400
C       -1.865400    1.203200   -2.616700
C       -3.278000    1.012800   -3.155100
C       -4.132400    1.119500   -1.882500
H       -3.465500   -0.684100   -0.851300
H       -3.362700    0.787100    0.165500
H       -1.609100    2.256900   -2.492100
H       -1.097300    0.701500   -3.206800
H       -3.530800    1.767100   -3.904600
H       -3.382900    0.022600   -3.612300
H       -4.266900    2.166600   -1.599300
H       -5.115700    0.654300   -1.990300
C        0.811700   -1.027900   -2.114200
C        1.661700   -0.015000   -2.407400
H        1.151700   -1.971000   -1.698100
H       -0.217200   -1.015700   -2.453700
C        3.109900    0.027100   -2.184000
C        3.845600    1.098100   -2.724800
C        3.801700   -0.968900   -1.468400
C        5.222800    1.191000   -2.531500
H        3.333800    1.856100   -3.311800
C        5.175000   -0.873200   -1.270500
H        3.270100   -1.826300   -1.069700
C        5.889300    0.211000   -1.793400
H        5.773700    2.023800   -2.957700
H        5.694400   -1.648300   -0.714600
H        6.961300    0.282300   -1.635800
H        1.253300    0.860400   -2.912000

87
aInt_syn,-2172.305141
C        2.919000    0.185100   -1.259800
C        2.994000    0.449500    0.138300
C        2.455400    1.755600    0.361500
C        2.052100    2.328600   -0.872000
C        2.349900    1.343600   -1.870300
C        2.291100    1.564600   -3.358400
H        1.733400    2.469000   -3.619200
H        3.305100    1.687500   -3.759800
H        1.845700    0.719900   -3.896400
C        3.539200   -0.962000   -2.004400
H        2.919200   -1.294700   -2.841900
H        4.511000   -0.656400   -2.415600
H        3.700900   -1.824200   -1.357100
C        1.583500    3.738000   -1.125700
H        1.731100    4.361000   -0.238100
H        2.159100    4.196000   -1.937700
H        0.523600    3.803300   -1.402400
C        3.516600   -0.143100    1.346300
H        3.968200   -1.126600    1.392600
C        3.400600    0.666000    2.432500
C        3.834400    0.400400    3.841700
H        4.293600   -0.590500    3.908200
H        4.569500    1.139000    4.182900
H        2.990100    0.431100    4.542100
S        2.627300    2.235700    2.046000
Sc       0.587100    0.354700   -0.375800
C       -1.013400   -1.665800    0.552600
C        0.537900   -1.652900    0.533800
H       -1.450200   -0.787300    0.011800
H       -1.305700   -1.472900    1.587500
C        1.266800   -2.704300   -0.218400
C        0.950400   -3.064100   -1.545200
C        2.359000   -3.369200    0.379300
C        1.695300   -4.015700   -2.243100
H        0.097800   -2.607000   -2.035700
C        3.108000   -4.315700   -0.316500
H        2.608100   -3.143500    1.413300
C        2.785300   -4.642000   -1.638100
H        1.417900   -4.270900   -3.262700
H        3.938900   -4.811800    0.178200
H        3.364300   -5.384300   -2.178900
H        0.919300   -1.603900    1.559700
Si      -3.511700   -3.101600    0.825600
C       -4.407200   -4.539600   -0.003400
H       -4.543500   -4.362900   -1.077200
H       -3.845400   -5.474300    0.110700
H       -5.400000   -4.695200    0.435300
C       -4.500400   -1.496300    0.595100
H       -3.969000   -0.631500    1.014100
H       -4.706200   -1.293000   -0.463400
H       -5.468400   -1.563300    1.105900
C       -3.293800   -3.420000    2.677400
H       -2.711600   -4.331900    2.856200
H       -2.776200   -2.593800    3.181600
H       -4.264300   -3.545600    3.172100
C       -1.781900   -2.907500    0.046300
H       -1.868800   -2.907600   -1.047600
H       -1.202800   -3.807900    0.286900
C       -0.711300    0.958200    2.534200
O       -0.555500    1.443800    1.145700
C       -0.866200    2.880600    1.104600
C       -1.645200    3.144800    2.382800
C       -0.944700    2.206400    3.375900
H       -1.578400    0.295800    2.541100
H        0.192100    0.403200    2.792400
H        0.081800    3.420800    1.090800
H       -1.420900    3.066700    0.188200
H       -1.597000    4.196400    2.677600
H       -2.696900    2.867200    2.251300
H        0.010400    2.633100    3.696400
H       -1.547000    1.985900    4.261100
C       -0.814200   -0.115500   -2.627400
C       -1.036100    1.222700   -2.641400
H        0.035200   -0.533500   -3.161400
H       -1.540600   -0.826400   -2.243700
C       -2.161700    1.953700   -2.054300
C       -2.251300    3.342800   -2.270800
C       -3.138700    1.328200   -1.255500
C       -3.281100    4.086900   -1.696400
H       -1.511300    3.835900   -2.896200
C       -4.158500    2.072800   -0.672600
H       -3.101200    0.259000   -1.084300
C       -4.231300    3.454900   -0.889200
H       -3.342500    5.155600   -1.877600
H       -4.901500    1.572600   -0.058700
H       -5.031900    4.033600   -0.438200
H       -0.303500    1.843900   -3.150300

55
aSc,-1552.939906
C        0.501800   -2.273600   -0.548400
C       -0.838900   -1.796500   -0.706600
C       -1.330000   -1.454100    0.586500
C       -0.324300   -1.694100    1.564100
C        0.794300   -2.240700    0.852100
C        2.050700   -2.765700    1.487000
H        2.232000   -2.308100    2.463100
H        1.978700   -3.850300    1.638800
H        2.931200   -2.582200    0.863300
C        1.366700   -2.866100   -1.629600
H        2.428300   -2.643300   -1.479800
H        1.266000   -3.958400   -1.652700
H        1.081200   -2.494400   -2.619800
C       -0.455700   -1.507400    3.049400
H       -1.203000   -0.741700    3.287600
H       -0.779700   -2.436500    3.535100
H        0.491900   -1.206300    3.505900
C       -1.801000   -1.520100   -1.746500
H       -1.641700   -1.715000   -2.801900
C       -2.983100   -1.034100   -1.263300
C       -4.220500   -0.678500   -2.031100
H       -4.057100   -0.842100   -3.100300
H       -5.074100   -1.292300   -1.720700
H       -4.504900    0.371600   -1.886400
S       -2.984900   -0.869500    0.512200
Sc       0.500900    0.078100    0.111100
Si       3.185100    1.079400   -0.365800
C        3.708600    2.876500   -0.570500
H        2.867600    3.556700   -0.386600
H        4.497300    3.126100    0.148400
H        4.093700    3.077900   -1.577000
C        1.856500    0.847200   -1.822000
H        1.372000   -0.135000   -1.997400
H        1.095900    1.643600   -1.881400
H        2.457500    0.965800   -2.730400
C        4.553500   -0.152600   -0.753200
H        5.374400   -0.047800   -0.034400
H        4.193600   -1.186300   -0.690500
H        4.964900    0.000400   -1.757700
C        2.259100    0.702900    1.217100
H        2.074000    1.626500    1.788100
H        2.790700   -0.004200    1.860900
C       -1.651900    2.300300   -0.851700
O       -0.768000    1.793700    0.218300
C       -1.195600    2.332800    1.525700
C       -2.134500    3.479500    1.173300
C       -2.803600    2.976900   -0.117000
H       -1.059000    3.002600   -1.445400
H       -1.947400    1.443500   -1.460500
H       -1.709000    1.524500    2.055500
H       -0.291300    2.623700    2.062800
H       -2.850700    3.675800    1.975100
H       -1.565900    4.396800    0.986200
H       -3.581900    2.243700    0.116600
H       -3.245400    3.781900   -0.709600

71
aTS,-1862.608977,i-275.05
C       -0.073700   -2.072700   -1.827300
C       -1.334900   -1.910400   -1.175800
C       -1.166100   -2.270700    0.194400
C        0.185800   -2.625900    0.435100
C        0.851200   -2.518000   -0.835000
C        2.276400   -2.919200   -1.097400
H        2.915900   -2.754300   -0.224700
H        2.340300   -3.985600   -1.349200
H        2.705000   -2.360900   -1.934900
C        0.182200   -1.990000   -3.306700
H        1.149200   -1.530800   -3.541900
H        0.186200   -2.991900   -3.753800
H       -0.597600   -1.414100   -3.815800
C        0.759200   -3.174800    1.712300
H        0.233100   -2.785000    2.590600
H        0.668000   -4.268200    1.740900
H        1.821800   -2.935900    1.825400
C       -2.693100   -1.518600   -1.472300
H       -3.045000   -1.206200   -2.449700
C       -3.525200   -1.624500   -0.396400
C       -4.993900   -1.334000   -0.329200
H       -5.355200   -1.007800   -1.309000
H       -5.566000   -2.221700   -0.035000
H       -5.220700   -0.543400    0.397500
S       -2.688100   -2.210700    1.067100
Sc       0.183600   -0.238300   -0.185100
C        1.843500    1.004400   -1.679900
C        0.491600    1.122100   -2.027200
H        2.402400    1.870500   -1.346500
H        2.441500    0.254200   -2.185100
C       -0.381000    2.229100   -1.597900
C       -1.707100    2.291100   -2.080900
C        0.042100    3.236700   -0.702500
C       -2.557400    3.334100   -1.720800
H       -2.054700    1.523000   -2.767900
C       -0.811100    4.281500   -0.346500
H        1.051800    3.220500   -0.302300
C       -2.112300    4.339500   -0.856100
H       -3.564800    3.370400   -2.125400
H       -0.454400    5.058500    0.323800
H       -2.769900    5.159900   -0.585300
H        0.113700    0.492700   -2.826400
Si       4.132100    0.470800    0.551100
C        4.659700   -0.468700    2.103100
H        4.168000   -0.075100    3.001100
H        4.412600   -1.535400    2.026000
H        5.742500   -0.394600    2.260100
C        4.522300    2.312300    0.715200
H        4.221500    2.882900   -0.172500
H        4.018100    2.752600    1.584500
H        5.599500    2.469400    0.846800
C        5.011900   -0.246900   -0.957800
H        4.752900   -1.297400   -1.127400
H        4.792400    0.310900   -1.875300
H        6.096800   -0.198800   -0.803900
C        2.235800    0.305000    0.412800
H        1.790900    1.110900    1.024000
H        1.979000   -0.672000    0.888400
C       -2.218300    1.330400    1.315400
O       -0.900200    0.667700    1.438900
C       -0.631200    0.347500    2.844900
C       -1.592600    1.233100    3.625900
C       -2.828200    1.253100    2.710800
H       -2.020500    2.350300    0.987800
H       -2.780800    0.793100    0.551100
H       -0.840400   -0.716600    2.989700
H        0.427300    0.548000    3.024800
H       -1.802300    0.829900    4.619900
H       -1.175900    2.239800    3.740600
H       -3.400100    0.327000    2.825600
H       -3.490000    2.100300    2.908600

87
aTS_iso,-2172.279944,i-186.28
C       -2.736000    0.553700    1.142000
C       -2.576400   -0.850300    1.381200
C       -2.876100   -1.530600    0.166800
C       -3.248300   -0.593700   -0.832800
C       -3.206100    0.691500   -0.204400
C       -3.796200    1.938400   -0.795700
H       -3.687600    1.971800   -1.882000
H       -4.871000    1.968200   -0.570500
H       -3.346800    2.846600   -0.391000
C       -2.646000    1.649700    2.169900
H       -2.398000    2.610400    1.710200
H       -3.603700    1.770600    2.693200
H       -1.882400    1.429800    2.921200
C       -3.811900   -0.909500   -2.189100
H       -3.499000   -1.902800   -2.528600
H       -4.909300   -0.912200   -2.161800
H       -3.512800   -0.174700   -2.944800
C       -2.286900   -1.767100    2.458800
H       -2.059200   -1.463200    3.474000
C       -2.382700   -3.076200    2.091000
C       -2.186400   -4.294500    2.941500
H       -1.938600   -3.998000    3.965200
H       -3.093400   -4.909600    2.977100
H       -1.374500   -4.929800    2.566000
S       -2.833700   -3.273300    0.374800
Sc      -0.840000   -0.152200   -0.214200
C        2.772200   -0.644800    0.118400
C        1.336100   -0.220200    0.483000
H        2.745400   -1.089100   -0.886200
H        3.041600   -1.466800    0.799100
C        1.145700    0.512600    1.774100
C        1.565800    1.848900    1.962300
C        0.557600   -0.146500    2.873200
C        1.384700    2.491200    3.184300
H        2.050800    2.382500    1.153600
C        0.373500    0.499400    4.097800
H        0.266100   -1.187400    2.769100
C        0.781900    1.823400    4.256600
H        1.720400    3.517300    3.303500
H       -0.077200   -0.037900    4.927700
H        0.644800    2.329500    5.207300
H        0.785000   -1.196000    0.573900
Si       5.596000   -0.247000   -0.349800
C        6.842100    1.161900   -0.198600
H        6.564600    2.013500   -0.831500
H        6.913600    1.522800    0.834500
H        7.843800    0.836700   -0.504100
C        5.465800   -0.826400   -2.148500
H        4.764600   -1.663600   -2.257400
H        5.127600   -0.015700   -2.806200
H        6.437900   -1.167900   -2.523300
C        6.081700   -1.695500    0.764200
H        6.119200   -1.393800    1.818000
H        5.375400   -2.530700    0.680900
H        7.073300   -2.079700    0.497000
C        3.885000    0.411700    0.191300
H        3.655000    1.277000   -0.443500
H        3.969300    0.793600    1.216500
C        0.292200   -3.044100   -1.256500
O       -0.259800   -1.744000   -1.647300
C       -0.397600   -1.699900   -3.109600
C       -0.037100   -3.106300   -3.607900
C       -0.182600   -3.981900   -2.352000
H        1.383800   -2.956300   -1.219900
H       -0.100900   -3.279200   -0.266800
H       -1.430300   -1.421200   -3.319700
H        0.273700   -0.926300   -3.490700
H       -0.688600   -3.424100   -4.425700
H        0.995600   -3.129400   -3.970500
H       -1.229100   -4.251700   -2.175100
H        0.411600   -4.898100   -2.400100
C        1.014900    1.097000   -1.378700
C       -0.264200    1.494400   -1.794600
H        1.641600    1.820500   -0.875000
H        1.552500    0.340800   -1.939800
C       -0.805100    2.848000   -1.526700
C       -1.508900    3.523500   -2.538100
C       -0.633900    3.495400   -0.291100
C       -2.025000    4.800200   -2.321300
H       -1.646200    3.044500   -3.504900
C       -1.151600    4.772700   -0.072800
H       -0.115600    2.988600    0.517100
C       -1.852800    5.430700   -1.086000
H       -2.561900    5.304700   -3.119500
H       -1.012600    5.249300    0.893800
H       -2.258700    6.423300   -0.916200
H       -0.672400    1.000900   -2.679200

87
aTS_syn,-2172.293543,-227.72
C       -2.364400    1.903000   -1.049800
C       -2.587400    1.598900    0.331100
C       -3.213600    0.320000    0.396900
C       -3.394900   -0.197900   -0.912800
C       -2.901800    0.813400   -1.802800
C       -3.083100    0.823900   -3.294900
H       -3.148700   -0.184600   -3.715300
H       -4.014600    1.341900   -3.557200
H       -2.270300    1.353800   -3.802900
C       -1.882300    3.206000   -1.628200
H       -1.148000    3.061200   -2.428500
H       -2.721800    3.770100   -2.054200
H       -1.408500    3.830000   -0.869000
C       -4.143400   -1.449400   -1.277700
H       -5.226100   -1.268400   -1.265800
H       -3.882600   -1.806000   -2.277500
H       -3.944700   -2.263300   -0.571600
C       -2.434600    2.193100    1.639500
H       -2.003000    3.170400    1.823500
C       -2.955500    1.426400    2.640100
C       -3.006200    1.728300    4.107500
H       -2.549800    2.703000    4.304300
H       -4.038200    1.756100    4.476300
H       -2.468600    0.975800    4.698500
S       -3.664900   -0.096800    2.040900
Sc      -0.942000   -0.032400   -0.524000
C        2.077700    0.375800    0.461700
C        0.976900    1.233900   -0.227200
H        1.729800   -0.661100    0.542200
H        2.145500    0.748600    1.494200
C        1.362400    2.663300   -0.462400
C        2.243000    3.064100   -1.483500
C        0.868300    3.656400    0.402600
C        2.584900    4.407300   -1.647900
H        2.676000    2.330100   -2.153100
C        1.215100    4.997700    0.244700
H        0.205400    3.368800    1.215000
C        2.070600    5.380900   -0.789900
H        3.261800    4.690900   -2.448800
H        0.817100    5.741600    0.929300
H        2.340300    6.424500   -0.920700
H        0.143600    1.302800    0.533900
Si       4.706900   -0.725200    0.853800
C        6.441000   -0.498700    0.149700
H        6.477700   -0.752800   -0.916600
H        6.781500    0.538100    0.257100
H        7.164900   -1.139600    0.666900
C        4.145300   -2.526100    0.657500
H        3.114800   -2.672600    1.006400
H        4.193600   -2.843300   -0.391700
H        4.786100   -3.203400    1.234300
C        4.648900   -0.243200    2.682200
H        4.884000    0.818600    2.824200
H        3.660900   -0.427200    3.123500
H        5.377200   -0.821900    3.262600
C        3.499100    0.388200   -0.121700
H        3.517000    0.052500   -1.167500
H        3.888200    1.413100   -0.127200
C       -0.272000   -1.038700    2.509100
O       -0.639400   -1.405900    1.127600
C       -1.224700   -2.756000    1.112700
C       -0.750300   -3.380700    2.415000
C       -0.785700   -2.182600    3.378200
H        0.816200   -0.956600    2.534300
H       -0.726100   -0.069300    2.722800
H       -2.312500   -2.641600    1.086300
H       -0.870100   -3.249700    0.210200
H       -1.395800   -4.203600    2.732700
H        0.270200   -3.763200    2.300300
H       -1.812800   -1.983600    3.698400
H       -0.162800   -2.326700    4.264900
C        0.794400    0.393400   -2.289800
C       -0.135800   -0.630500   -2.563600
H        0.620900    1.357600   -2.755400
H        1.839300    0.152300   -2.151300
C        0.053300   -2.056700   -2.250800
C       -0.958000   -2.977700   -2.611800
C        1.181100   -2.560200   -1.564200
C       -0.839300   -4.334900   -2.320300
H       -1.828600   -2.616700   -3.152900
C        1.295100   -3.918700   -1.269700
H        1.987100   -1.893100   -1.279900
C        0.288200   -4.814000   -1.644500
H       -1.623600   -5.020800   -2.627500
H        2.180100   -4.277300   -0.752800
H        0.384400   -5.872000   -1.420300
H       -0.941100   -0.400100   -3.251300

87
a_iso,-2172.333898
C        0.718900   -0.379800   -2.475100
C        1.945200   -1.003500   -2.086800
C        2.806600    0.018800   -1.596800
C        2.166000    1.286500   -1.689500
C        0.880800    1.027900   -2.265900
C       -0.101600    2.062600   -2.737400
H        0.157700    3.057500   -2.376700
H       -0.112100    2.092000   -3.834600
H       -1.125500    1.845300   -2.411900
C       -0.411900   -1.011700   -3.241600
H       -1.367900   -0.510300   -3.055300
H       -0.224800   -0.945600   -4.321200
H       -0.535100   -2.073000   -3.004800
C        2.809700    2.615000   -1.414300
H        3.463800    2.568000   -0.537000
H        3.430400    2.914700   -2.269000
H        2.076900    3.401300   -1.229800
C        2.579500   -2.298200   -2.080500
H        2.115100   -3.216300   -2.425200
C        3.875000   -2.254600   -1.648900
C        4.847400   -3.389200   -1.529800
H        4.384300   -4.317600   -1.877200
H        5.746400   -3.213100   -2.131800
H        5.174400   -3.539000   -0.492600
S        4.394800   -0.612000   -1.196600
Sc       0.906400   -0.033600   -0.024200
C       -3.883600   -0.024400    1.305700
C       -2.360300    0.172700    1.568600
H       -4.369200    0.923300    1.572700
H       -4.254800   -0.770200    2.020500
C       -1.587600   -1.114400    1.362100
C       -1.179600   -1.538600    0.077800
C       -1.282100   -1.951100    2.448200
C       -0.493400   -2.753900   -0.106500
H       -1.498700   -0.973200   -0.795000
C       -0.617200   -3.165000    2.265900
H       -1.590800   -1.652300    3.446500
C       -0.211800   -3.570200    0.989100
H       -0.208600   -3.064500   -1.105400
H       -0.414700   -3.799700    3.124400
H        0.303300   -4.515800    0.849400
H       -2.262500    0.429000    2.632900
Si      -6.181900   -0.545400   -0.389500
C       -6.474200   -1.096500   -2.173800
H       -6.047700   -0.382200   -2.888900
H       -6.023000   -2.077000   -2.369800
H       -7.545800   -1.178500   -2.391400
C       -6.946800    1.157500   -0.091000
H       -6.793300    1.496900    0.940600
H       -6.516200    1.913700   -0.759100
H       -8.028400    1.138300   -0.270300
C       -6.902200   -1.809300    0.818800
H       -6.445300   -2.797800    0.685100
H       -6.746100   -1.506600    1.861300
H       -7.982500   -1.923700    0.670200
C       -4.293800   -0.436600   -0.116500
H       -3.895600    0.273100   -0.856400
H       -3.868900   -1.419100   -0.367100
C        2.783400   -2.120000    1.671700
O        2.189700   -0.775500    1.541500
C        2.872700    0.154600    2.462300
C        3.811100   -0.716300    3.293800
C        4.124900   -1.884700    2.346600
H        2.102300   -2.708200    2.290200
H        2.837700   -2.541700    0.668500
H        3.409200    0.880500    1.844200
H        2.101000    0.658500    3.044800
H        4.702000   -0.164400    3.603500
H        3.300600   -1.075700    4.193800
H        4.875100   -1.592400    1.606200
H        4.476000   -2.775800    2.873900
C       -1.766200    1.356900    0.781300
C       -0.255700    1.548000    1.042300
H       -1.972800    1.233300   -0.291900
H       -2.326700    2.256500    1.075400
C        0.249500    2.946100    0.901800
C        1.379000    3.384300    1.624700
C       -0.360200    3.886100    0.046600
C        1.900700    4.667400    1.469200
H        1.840900    2.715000    2.345000
C        0.159500    5.171900   -0.112000
H       -1.253900    3.611100   -0.503600
C        1.301600    5.569600    0.587100
H        2.769500    4.968200    2.049200
H       -0.338300    5.869700   -0.780400
H        1.702800    6.571000    0.464600
H       -0.043200    1.208700    2.075900

87
a_syn,-2172.334122
C        2.084100   -0.924600   -2.384600
C        2.369200   -1.656300   -1.186000
C        3.466100   -1.015400   -0.535800
C        3.855500    0.135500   -1.271100
C        3.016000    0.152700   -2.438900
C        3.154300    1.087500   -3.609000
H        3.745100    1.974800   -3.364100
H        3.665200    0.580600   -4.437600
H        2.180600    1.417600   -3.989300
C        1.121400   -1.304600   -3.475500
H        0.524100   -0.451700   -3.817100
H        1.663200   -1.693400   -4.347300
H        0.435100   -2.081600   -3.135500
C        5.014200    1.043000   -0.966600
H        5.939200    0.665000   -1.420000
H        4.851400    2.055800   -1.347100
H        5.189100    1.116500    0.112800
C        1.873600   -2.783600   -0.434100
H        1.022300   -3.386500   -0.722600
C        2.596500   -3.025800    0.697700
C        2.385800   -4.115400    1.704800
H        1.504600   -4.703300    1.431600
H        3.247000   -4.792000    1.754700
H        2.227300   -3.713900    2.713900
S        3.941200   -1.874800    0.919100
Sc       1.528700    0.493500   -0.489200
C       -3.553100    0.626500    0.507000
C       -2.065400    0.446600    0.081500
H       -3.692000    1.676700    0.799900
H       -3.724400    0.030700    1.412700
C       -1.767400   -1.037700   -0.119900
C       -1.681100   -1.645100   -1.381700
C       -1.730100   -1.880100    1.007800
C       -1.591700   -3.035900   -1.512300
H       -1.717300   -1.038200   -2.279100
C       -1.627600   -3.264700    0.886100
H       -1.833200   -1.441200    1.997300
C       -1.568200   -3.852400   -0.381800
H       -1.557600   -3.479300   -2.503900
H       -1.621800   -3.887000    1.777000
H       -1.514700   -4.932400   -0.484900
H       -1.459300    0.784700    0.938500
Si      -6.396700    0.329800    0.017700
C       -7.513800   -0.130900   -1.434900
H       -7.384800    0.563000   -2.274500
H       -7.296600   -1.141700   -1.801400
H       -8.571100   -0.105000   -1.145000
C       -6.779500    2.085400    0.611700
H       -6.147800    2.371200    1.461800
H       -6.619300    2.821300   -0.185900
H       -7.823400    2.173700    0.935600
C       -6.631600   -0.897800    1.439500
H       -6.370400   -1.917900    1.131900
H       -6.009300   -0.640500    2.305600
H       -7.674000   -0.912500    1.779600
C       -4.584000    0.246900   -0.567300
H       -4.475100    0.900500   -1.444000
H       -4.391700   -0.775600   -0.922700
C        0.925500   -0.505700    2.583500
O        1.571300    0.432700    1.649300
C        2.605100    1.216600    2.355800
C        2.351200    0.942500    3.832700
C        1.817200   -0.498800    3.817100
H       -0.072000   -0.108100    2.787800
H        0.847700   -1.466200    2.074100
H        3.575800    0.835300    2.026200
H        2.479000    2.256700    2.057700
H        3.261700    1.054800    4.426800
H        1.595300    1.632200    4.224000
H        2.639600   -1.210200    3.692500
H        1.260600   -0.758300    4.721400
C       -1.719200    1.356800   -1.118300
C       -0.233400    1.621600   -1.355400
H       -2.155000    0.939600   -2.029800
H       -2.249800    2.309300   -0.972300
C        0.424300    2.698200   -0.622400
C        1.773300    3.032300   -0.953000
C       -0.098300    3.294000    0.563100
C        2.522600    3.945200   -0.184400
H        2.168800    2.728000   -1.918900
C        0.648300    4.195700    1.306700
H       -1.116400    3.072300    0.864400
C        1.969600    4.528100    0.947000
H        3.526100    4.210800   -0.505400
H        0.198900    4.663000    2.179200
H        2.534200    5.245300    1.534400
H        0.038700    1.630700   -2.418600

76
b,-1876.740749
C        2.388700    2.330500    0.044400
C        2.864500    0.992600    0.204500
C        2.347200    0.493600    1.435200
C        1.547300    1.488200    2.057900
C        1.595600    2.632900    1.190000
C        0.990700    3.981200    1.471300
H        0.203400    3.932200    2.229700
H        1.755200    4.673900    1.845900
H        0.561000    4.426700    0.568000
C        2.837500    3.316700   -0.997000
H        2.012400    3.913700   -1.400100
H        3.560800    4.019900   -0.564900
H        3.336300    2.817700   -1.833700
C        0.966300    1.407400    3.441900
H        0.660200    0.384100    3.686100
H        1.713100    1.708600    4.187700
H        0.098900    2.061500    3.571600
C        3.777700    0.065900   -0.420500
H        4.282200    0.241000   -1.364700
C        3.989500   -1.055300    0.324700
C        4.858000   -2.231800   -0.000500
H        5.409000   -2.044600   -0.927000
H        5.586400   -2.428400    0.794500
H        4.267100   -3.147200   -0.136700
S        3.061600   -1.056700    1.849000
Sc       0.390000    0.842900   -0.036400
C       -4.372700    0.381800    1.055600
C       -3.567500    0.054300    2.147700
C       -2.303000    0.622600    2.258700
C       -1.862500    1.492700    1.252400
C       -2.662600    1.820900    0.138400
C       -3.951600    1.259100    0.044500
H       -5.368300   -0.049900    0.987500
H       -3.930200   -0.631800    2.905200
H       -1.674200    0.411000    3.115900
H       -0.962400    2.088600    1.426600
C       -4.902600    1.619100   -1.076000
H       -4.504500    1.362400   -2.065100
H       -5.856900    1.097700   -0.960700
H       -5.112300    2.694800   -1.089800
C       -0.884800   -1.983500    0.485000
C       -0.569500   -2.394300    1.778100
C       -1.542100   -3.066200    2.522100
C       -2.799100   -3.320200    1.966700
C       -3.093000   -2.893600    0.668900
C       -2.131100   -2.219300   -0.084900
H        0.422900   -2.207000    2.175200
H       -1.312300   -3.398800    3.529900
H       -3.548900   -3.851700    2.545000
H       -4.070800   -3.088300    0.239000
H       -2.325600   -1.882000   -1.096400
O        0.102300   -1.335400   -0.294800
C        1.100400   -2.269900   -0.891600
H        1.697000   -2.661400   -0.066500
H        1.715300   -1.614500   -1.509400
C        0.455800   -3.360100   -1.677800
H       -0.118100   -3.054500   -2.547800
C        0.597000   -4.648900   -1.363000
H        0.159100   -5.436300   -1.969400
H        1.163400   -4.966100   -0.489900
C       -2.075800    2.783300   -0.883900
C       -0.669700    2.372600   -1.324700
H       -2.751200    2.900100   -1.739500
H       -2.013400    3.775200   -0.417500
C       -0.511300    1.321700   -2.328700
C        0.789400    1.029700   -2.832100
C       -1.550700    0.426500   -2.704300
C        1.015000   -0.041700   -3.707000
H        1.601100    1.720800   -2.629200
C       -1.317300   -0.627200   -3.579700
H       -2.552100    0.588300   -2.325500
C       -0.034700   -0.871000   -4.092900
H        2.013000   -0.201300   -4.106700
H       -2.146500   -1.263500   -3.879200
H        0.133400   -1.686400   -4.789600
H       -0.010600    3.223500   -1.501600

76
bInt,-1876.703875
C       -0.797500    0.134600   -3.016400
C        0.467300    0.688000   -2.633800
C        0.216000    1.781400   -1.755600
C       -1.181800    1.943000   -1.576900
C       -1.801400    0.941900   -2.398900
C       -3.270500    0.947700   -2.720800
H       -3.895700    1.014800   -1.825300
H       -3.499300    1.820300   -3.346600
H       -3.572900    0.061300   -3.283800
C       -1.021300   -0.950500   -4.034900
H       -1.915000   -1.543500   -3.814000
H       -1.152900   -0.524000   -5.037500
H       -0.168300   -1.635600   -4.087900
C       -1.901700    3.085200   -0.919600
H       -1.279000    3.581500   -0.173200
H       -2.180800    3.831900   -1.674900
H       -2.820400    2.758000   -0.425600
C        1.875400    0.508400   -2.889900
H        2.289800   -0.233100   -3.564800
C        2.656700    1.419200   -2.241500
C        4.149700    1.539900   -2.272500
H        4.569100    0.817600   -2.979700
H        4.469600    2.541100   -2.583600
H        4.590300    1.345800   -1.285900
S        1.706900    2.567100   -1.265500
Sc      -0.602100   -0.269700   -0.590300
C       -3.351100   -2.898800    1.857700
C       -4.460400   -3.090700    1.031100
C       -4.490500   -2.490000   -0.226400
C       -3.419000   -1.687600   -0.625700
C       -2.290400   -1.442700    0.188900
C       -2.273300   -2.099600    1.455800
H       -3.320000   -3.390200    2.828100
H       -5.283200   -3.717900    1.363100
H       -5.336500   -2.646200   -0.890800
H       -3.465700   -1.253300   -1.617700
C       -1.097700   -1.974600    2.408500
H       -0.136500   -1.970000    1.882900
H       -1.142000   -1.051000    2.997900
H       -1.069900   -2.809400    3.116900
C       -0.393300    1.720500    1.790200
C        0.259000    2.934700    1.999400
C       -0.469100    4.004700    2.522700
C       -1.827400    3.862800    2.820300
C       -2.461100    2.639500    2.600000
C       -1.743300    1.553500    2.091300
H        1.306700    3.053200    1.755500
H        0.030800    4.953500    2.692600
H       -2.385400    4.701100    3.225300
H       -3.514900    2.517300    2.830900
H       -2.229600    0.600200    1.915100
O        0.282800    0.614300    1.219100
C        1.663200    0.346200    1.701000
H        2.305200    1.150300    1.337700
H        1.933000   -0.571600    1.181200
C        1.721200    0.176100    3.181700
H        1.150500   -0.651400    3.594900
C        2.458900    0.958000    3.971000
H        2.523300    0.789300    5.041800
H        3.035500    1.791200    3.574900
C       -0.141900   -2.978000   -1.232200
C        1.119200   -2.503100   -1.366100
H       -0.499200   -3.465600   -0.332300
H       -0.835100   -2.965600   -2.066900
C        2.189900   -2.526200   -0.355400
C        3.376900   -1.811800   -0.606600
C        2.065700   -3.216200    0.867800
C        4.391200   -1.752600    0.348700
H        3.490900   -1.284900   -1.547900
C        3.077500   -3.152200    1.821600
H        1.181700   -3.812600    1.069100
C        4.239100   -2.411700    1.570600
H        5.299500   -1.195800    0.137600
H        2.967500   -3.688700    2.759200
H        5.025300   -2.364400    2.317900
H        1.400000   -2.069900   -2.322900

92
bInt_iso,-2186.411118
C        0.553300   -1.537700    2.223800
C       -0.823600   -1.221900    2.445900
C       -0.942800    0.197600    2.446400
C        0.323600    0.792900    2.219500
C        1.250200   -0.297700    2.092400
C        2.741500   -0.180900    1.926800
H        3.042700    0.845800    1.711800
H        3.251100   -0.487200    2.849100
H        3.119100   -0.817700    1.121100
C        1.193900   -2.888000    2.372600
H        2.174900   -2.920200    1.891600
H        1.340300   -3.120200    3.435800
H        0.581100   -3.692600    1.951000
C        0.614400    2.262500    2.329300
H       -0.039000    2.861500    1.685700
H        0.449400    2.595700    3.362400
H        1.644400    2.501600    2.063400
C       -2.068300   -1.871500    2.785700
H       -2.209200   -2.946100    2.833800
C       -3.063700   -0.991600    3.088700
C       -4.480000   -1.291700    3.474300
H       -4.622700   -2.373100    3.560600
H       -4.742200   -0.836900    4.436700
H       -5.191900   -0.913700    2.729000
S       -2.535900    0.709600    2.974800
Sc      -0.243700   -0.491000    0.141200
C        5.116300   -2.812500    0.028200
C        5.801700   -1.603000   -0.099300
C        5.279800   -0.606200   -0.921300
C        4.053900   -0.815900   -1.556200
C        3.320900   -1.999400   -1.382500
C        3.891200   -3.042100   -0.613800
H        5.552900   -3.610800    0.623500
H        6.750900   -1.459900    0.409000
H        5.824400    0.320600   -1.081800
H        3.667100   -0.049600   -2.223900
C        3.255500   -4.413500   -0.518400
H        2.919300   -4.766700   -1.499900
H        3.972000   -5.143900   -0.131300
H        2.380500   -4.435700    0.140200
C       -2.235500    1.594200   -1.170200
C       -2.324800    2.703800   -0.333300
C       -2.322400    3.979100   -0.904800
C       -2.233200    4.127700   -2.292400
C       -2.152800    2.999100   -3.115400
C       -2.160300    1.719200   -2.555100
H       -2.400500    2.561200    0.739200
H       -2.395000    4.853400   -0.264800
H       -2.233400    5.119900   -2.733000
H       -2.092300    3.113300   -4.193400
H       -2.112000    0.824600   -3.167600
O       -2.219500    0.301400   -0.608300
C       -3.579700   -0.177200   -0.217800
H       -3.927400    0.478900    0.581000
H       -3.386000   -1.171400    0.183700
C       -4.517600   -0.191100   -1.376300
H       -4.255300   -0.846800   -2.201200
C       -5.640700    0.529000   -1.396600
H       -6.337600    0.476500   -2.228100
H       -5.911800    1.191000   -0.576700
C        1.947300   -2.136800   -2.011100
C        0.810800   -2.175400   -0.968800
H        1.806800   -1.318400   -2.728000
H        1.907700   -3.058800   -2.612700
C       -0.524900   -2.554400   -1.449000
C       -1.468000   -3.114400   -0.546200
C       -0.977700   -2.298400   -2.772100
C       -2.763500   -3.451300   -0.956400
H       -1.145600   -3.381100    0.457100
C       -2.263700   -2.642500   -3.172300
H       -0.287500   -1.879900   -3.498700
C       -3.166500   -3.227400   -2.270800
H       -3.444100   -3.917000   -0.248200
H       -2.565200   -2.475300   -4.203300
H       -4.161900   -3.512000   -2.597800
H        1.099200   -2.825400   -0.144700
C        1.004500    2.339600   -1.284400
C        1.059600    0.992200   -1.437100
H        0.397800    0.512100   -2.159400
H        1.914600    0.416900   -1.091700
C        1.960800    3.185300   -0.585500
C        1.580200    4.501600   -0.262100
C        3.243600    2.734200   -0.212800
C        2.438500    5.333300    0.453000
H        0.597500    4.857500   -0.561100
C        4.101100    3.569000    0.495200
H        3.572300    1.736300   -0.483800
C        3.698000    4.866200    0.837700
H        2.130700    6.343200    0.706700
H        5.088500    3.214700    0.776000
H        4.371300    5.514000    1.391300
H        0.164900    2.864600   -1.731800

92
bInt_syn,-2186.410111
C        2.025600    0.629300   -1.935800
C        1.843400    1.859500   -1.246200
C        0.506400    2.305300   -1.481400
C       -0.148700    1.404600   -2.363500
C        0.805000    0.369500   -2.637000
C        0.654600   -0.684800   -3.700500
H       -0.392100   -0.851100   -3.972200
H        1.172500   -0.365200   -4.614200
H        1.096300   -1.644500   -3.410600
C        3.320600   -0.108500   -2.111600
H        3.199900   -1.195500   -2.107500
H        3.786300    0.166100   -3.067800
H        4.027400    0.132600   -1.316400
C       -1.439700    1.639800   -3.093600
H       -2.073600    2.356300   -2.567400
H       -1.231900    2.047800   -4.091700
H       -2.020000    0.722400   -3.228800
C        2.616600    2.812200   -0.489400
H        3.652200    2.670700   -0.199700
C        1.919300    3.946100   -0.194200
C        2.388300    5.143900    0.574500
H        3.440800    5.022900    0.847400
H        2.291700    6.063100   -0.014900
H        1.812100    5.282300    1.497700
S        0.240600    3.904900   -0.797100
Sc       0.280000    0.195600   -0.202200
C        5.939700   -1.748900   -0.200200
C        5.740700   -2.829300   -1.060500
C        4.545800   -3.544500   -0.996900
C        3.562000   -3.152900   -0.087400
C        3.733900   -2.046800    0.756000
C        4.957700   -1.341100    0.712500
H        6.883600   -1.209600   -0.231500
H        6.521800   -3.121000   -1.756700
H        4.384300   -4.408100   -1.636100
H        2.645700   -3.734200   -0.018200
C        5.238200   -0.156800    1.612100
H        4.878100   -0.316900    2.634100
H        6.312000    0.046000    1.665000
H        4.752800    0.759000    1.248000
C       -2.828100    1.057900   -0.187500
C       -2.722200    2.374200    0.247000
C       -3.631000    3.317600   -0.239700
C       -4.636300    2.930300   -1.129200
C       -4.738600    1.595700   -1.532900
C       -3.829900    0.647500   -1.061300
H       -1.936500    2.649400    0.939500
H       -3.550000    4.352400    0.078800
H       -5.341700    3.665600   -1.503900
H       -5.523800    1.292100   -2.218600
H       -3.887000   -0.393100   -1.358300
O       -1.889200    0.101900    0.267200
C       -2.262600   -0.547500    1.559600
H       -2.034900    0.169000    2.346800
H       -1.573400   -1.393300    1.621900
C       -3.685500   -0.989600    1.605500
H       -4.005100   -1.711000    0.860400
C       -4.524700   -0.562000    2.550100
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H       -4.218500    0.161700    3.302500
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C        1.903400   -0.341200    1.315100
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H        1.912400   -2.473300    1.788100
C        1.034700    0.263700    2.329800
C        0.584400    1.602100    2.158300
C        0.516800   -0.445600    3.449400
C       -0.307900    2.198600    3.063900
H        1.065400    2.235300    1.416200
C       -0.341600    0.164300    4.354400
H        0.839600   -1.465800    3.630200
C       -0.773200    1.489400    4.166400
H       -0.595100    3.236800    2.918100
H       -0.682100   -0.392300    5.223700
H       -1.439300    1.957200    4.884800
H        2.618400    0.397700    0.941900
C       -0.906600   -2.502400   -1.260900
C        0.263000   -2.381400   -0.591000
H        0.404200   -2.793400    0.402500
H        1.169500   -2.046300   -1.092800
C       -2.136600   -3.138900   -0.790600
C       -3.293700   -3.038000   -1.585700
C       -2.203300   -3.879700    0.405800
C       -4.489500   -3.634800   -1.188400
H       -3.247600   -2.493400   -2.526100
C       -3.395000   -4.479300    0.800400
H       -1.316800   -4.003600    1.020800
C       -4.542500   -4.355100    0.007700
H       -5.372900   -3.548000   -1.813700
H       -3.431600   -5.050800    1.722800
H       -5.469700   -4.828000    0.317300
H       -0.958500   -2.101300   -2.269700

76
bTS,-1876.694911,i-222.47
C       -0.438100   -2.950200   -0.911300
C        0.739200   -2.295000   -1.391000
C        0.328500   -1.150900   -2.137600
C       -1.088500   -1.074100   -2.154000
C       -1.551000   -2.217000   -1.421900
C       -2.989200   -2.658700   -1.438300
H       -3.677700   -1.860500   -1.144800
H       -3.259800   -2.967900   -2.456400
H       -3.164800   -3.516800   -0.784900
C       -0.482500   -4.269200   -0.188900
H       -1.323400   -4.334700    0.509900
H       -0.587800   -5.100500   -0.897700
H        0.436000   -4.447900    0.380100
C       -1.964000   -0.186700   -2.991900
H       -1.426300    0.693500   -3.346600
H       -2.321500   -0.738900   -3.871100
H       -2.844400    0.159700   -2.442800
C        2.170200   -2.471500   -1.403500
H        2.691400   -3.294000   -0.925200
C        2.820700   -1.510200   -2.116800
C        4.295400   -1.356500   -2.328800
H        4.825200   -2.211800   -1.898200
H        4.550100   -1.301400   -3.393400
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S        1.706700   -0.314000   -2.832800
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C       -3.608600    0.850200    2.615500
C       -4.627300   -0.051100    2.302400
C       -4.306800   -1.308500    1.785000
C       -2.969400   -1.628700    1.560900
C       -1.922600   -0.711400    1.798100
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H       -3.862600    1.812500    3.054900
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H       -2.728800   -2.620000    1.192200
C       -1.213200    1.517800    2.870800
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H       -0.993000    1.360800    3.935400
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C       -0.152700    2.739800   -2.177400
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C        1.477900    3.285300    0.789000
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C       -0.179400   -1.804000    2.602800
C        1.033400   -1.745000    1.907000
H       -0.334500   -1.219300    3.502100
H       -0.741500   -2.730700    2.572700
C        2.116300   -0.778600    2.174100
C        3.315600   -0.858700    1.432000
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C        4.350600    0.053600    1.627900
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H        1.145700    0.300300    3.785000
C        4.221600    1.075500    2.573100
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H        5.024600    1.790400    2.723300
H        1.321800   -2.624900    1.338800

92
bTS_iso,-2186.385751,i-256.62
C        0.891100    0.089900    2.401100
C       -0.337000   -0.620700    2.579600
C       -1.400100    0.310700    2.417100
C       -0.877500    1.605400    2.144200
C        0.549300    1.458200    2.165500
C        1.553000    2.576400    2.121300
H        1.138600    3.491300    1.697800
H        1.897100    2.798000    3.140400
H        2.436400    2.312100    1.532200
C        2.272600   -0.431700    2.699800
H        3.043800    0.017600    2.067800
H        2.537800   -0.214900    3.742900
H        2.338100   -1.517400    2.574400
C       -1.678000    2.874600    2.110900
H       -2.537500    2.797100    1.435100
H       -2.068300    3.098200    3.112500
H       -1.077400    3.723800    1.785300
C       -0.807700   -1.924000    2.980300
H       -0.169100   -2.783400    3.154600
C       -2.156300   -1.965400    3.175800
C       -2.996900   -3.135700    3.586500
H       -2.358100   -3.998000    3.800200
H       -3.583200   -2.916800    4.486300
H       -3.703900   -3.423800    2.797500
S       -2.941800   -0.395500    2.868300
Sc      -0.239500    0.159700    0.196400
C        5.780400   -2.026500   -0.051000
C        6.258100   -1.036600    0.807900
C        5.691900    0.238100    0.774700
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C        4.143400   -0.502500   -0.962000
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H        7.078000   -1.256300    1.485600
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C        4.263600   -2.897500   -1.862600
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H        4.957700   -3.742100   -1.828500
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C       -3.023800    0.103700   -1.294900
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C       -4.684200    1.836200   -1.226700
C       -4.698800    1.862700   -2.623900
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C       -3.043900    0.094700   -2.686400
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H       -5.233500   -2.890400   -0.866200
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C        0.715800   -2.323100   -2.411600
C        0.321800   -3.887400   -0.127300
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C        0.210800   -3.608600   -2.524200
H        0.879800   -1.727900   -3.305300
C        0.002900   -4.399200   -1.378600
H        0.188100   -4.493600    0.764200
H       -0.024100   -4.010400   -3.506000
H       -0.391300   -5.406000   -1.476500
H        1.873800   -0.187200    0.021100
C       -0.351300    2.010100   -1.288600
C        0.285400    1.038700   -2.082700
H       -0.328900    0.285000   -2.571100
H        1.170000    1.306200   -2.645700
C        0.286500    3.301800   -0.973900
C       -0.513500    4.412200   -0.645400
C        1.680300    3.488600   -1.020800
C        0.056600    5.650000   -0.354300
H       -1.594800    4.299400   -0.628400
C        2.251500    4.728700   -0.739300
H        2.330500    2.652600   -1.256600
C        1.444500    5.815000   -0.394900
H       -0.584400    6.491200   -0.105100
H        3.331200    4.843500   -0.780400
H        1.889000    6.779700   -0.169700
H       -1.440900    2.013800   -1.281200

92
bTS_syn,-2186.396070,i-197.09
C        1.556400    0.367700   -2.220900
C        1.614800    1.501500   -1.358300
C        0.336700    2.134000   -1.374600
C       -0.515100    1.460200   -2.292300
C        0.256500    0.374300   -2.816400
C       -0.165900   -0.467100   -3.988200
H       -1.237600   -0.686800   -3.978500
H        0.043800    0.067400   -4.924200
H        0.377600   -1.415500   -4.037000
C        2.707900   -0.522700   -2.594200
H        2.400200   -1.565500   -2.728200
H        3.156700   -0.197200   -3.541800
H        3.491300   -0.504000   -1.834000
C       -1.800500    1.973400   -2.872600
H       -2.303600    2.667700   -2.197600
H       -1.586800    2.511500   -3.806100
H       -2.501300    1.169400   -3.111300
C        2.580700    2.231100   -0.575000
H        3.611400    1.923900   -0.441800
C        2.074200    3.381200   -0.045600
C        2.777000    4.383100    0.819300
H        3.820000    4.084300    0.960700
H        2.766100    5.382700    0.369600
H        2.310200    4.462700    1.809000
S        0.355900    3.634100   -0.457100
Sc      -0.033700   -0.123400   -0.372300
C        5.950800   -0.281600   -0.135200
C        6.273100   -1.257400   -1.082100
C        5.534200   -2.437700   -1.135000
C        4.458500   -2.613000   -0.261800
C        4.104400   -1.626300    0.665200
C        4.883500   -0.449500    0.755600
H        6.554000    0.621000   -0.072100
H        7.108200   -1.100800   -1.758600
H        5.789200   -3.216700   -1.847400
H        3.886900   -3.537700   -0.299100
C        4.623900    0.588400    1.827000
H        4.810200    0.174100    2.826400
H        5.284700    1.452100    1.704600
H        3.592300    0.956900    1.825200
C       -2.991700    1.111600    0.021500
C       -2.809700    2.380700    0.560300
C       -3.701600    3.394600    0.200900
C       -4.761900    3.120600   -0.667500
C       -4.934900    1.831500   -1.179900
C       -4.045600    0.812300   -0.835500
H       -1.981100    2.565800    1.233900
H       -3.566400    4.394800    0.601400
H       -5.454600    3.910200   -0.942100
H       -5.761700    1.617900   -1.850500
H       -4.151700   -0.196400   -1.219200
O       -2.090000    0.081000    0.377400
C       -2.488100   -0.627000    1.631700
H       -2.291300    0.063000    2.451200
H       -1.796300   -1.467900    1.683100
C       -3.903200   -1.090700    1.612200
H       -4.177100   -1.785600    0.825300
C       -4.781700   -0.722800    2.546200
H       -5.796000   -1.110900    2.557800
H       -4.518000   -0.026900    3.339900
C        2.881100   -1.800000    1.541500
C        1.698200   -0.912800    1.086800
H        3.123000   -1.526400    2.575700
H        2.600000   -2.859800    1.576100
C        0.874600   -0.357300    2.178900
C        0.547600    1.018500    2.211000
C        0.423600   -1.170300    3.249600
C       -0.205900    1.556800    3.265700
H        0.993400    1.695800    1.488100
C       -0.291400   -0.623900    4.305600
H        0.673300   -2.227800    3.254600
C       -0.616800    0.744500    4.318000
H       -0.422600    2.621400    3.275400
H       -0.600500   -1.258600    5.131200
H       -1.169800    1.164600    5.152600
H        2.105000   -0.107100    0.461700
C       -0.263300   -2.344000   -1.081100
C        0.831300   -2.521000   -0.215600
H        0.701400   -3.084600    0.701600
H        1.820300   -2.592200   -0.650700
C       -1.625900   -2.878200   -0.839600
C       -2.642600   -2.609400   -1.778100
C       -1.946400   -3.716000    0.245600
C       -3.912700   -3.169400   -1.653600
H       -2.419000   -1.969800   -2.627700
C       -3.217500   -4.277600    0.371800
H       -1.188800   -3.970100    0.981700
C       -4.208000   -4.012600   -0.577500
H       -4.669300   -2.959000   -2.404700
H       -3.429900   -4.935600    1.209600
H       -5.192400   -4.461100   -0.484200
H       -0.021600   -2.211100   -2.131100

92
b_iso
C        0.618500    0.263800    2.508000
C       -0.438600   -0.695100    2.601300
C       -1.665000   -0.002000    2.401000
C       -1.411300    1.384900    2.193000
C        0.007500    1.541200    2.300800
C        0.749900    2.842800    2.383800
H        0.214500    3.664400    1.907800
H        0.903100    3.103000    3.440200
H        1.735300    2.780600    1.915400
C        2.062700    0.049600    2.879800
H        2.765300    0.479300    2.157400
H        2.275100    0.517800    3.849300
H        2.295100   -1.015100    2.981000
C       -2.445900    2.468100    2.091500
H       -3.267800    2.182100    1.425600
H       -2.879800    2.671800    3.079300
H       -2.016400    3.396000    1.711600
C       -0.641300   -2.094800    2.879200
H        0.154900   -2.810500    3.051100
C       -1.959600   -2.437500    2.956800
C       -2.550200   -3.786100    3.235700
H       -1.753400   -4.508500    3.436800
H       -3.215200   -3.763700    4.106800
H       -3.137900   -4.156400    2.385600
S       -3.045300   -1.051600    2.682300
Sc      -0.444900    0.172900    0.263900
C        5.788600   -1.784900   -0.073100
C        6.108100   -0.926600    0.978600
C        5.533200    0.344200    1.031300
C        4.636300    0.726100    0.035000
C        4.293600   -0.137400   -1.017000
C        4.886700   -1.414800   -1.082100
H        6.253600   -2.766500   -0.120100
H        6.813300   -1.242700    1.742000
H        5.788300    1.033800    1.830900
H        4.192900    1.720600    0.067000
C        4.587800   -2.382600   -2.206100
H        4.809300   -1.944300   -3.186800
H        5.192400   -3.289000   -2.109900
H        3.535700   -2.687700   -2.217300
C       -2.997900   -0.190900   -1.433500
C       -4.049100    0.342800   -0.695300
C       -4.982100    1.152800   -1.348900
C       -4.854700    1.408100   -2.716200
C       -3.800000    0.844600   -3.441500
C       -2.863300    0.032900   -2.800300
H       -4.131800    0.121400    0.362500
H       -5.806300    1.581100   -0.786700
H       -5.579600    2.040600   -3.219000
H       -3.705400    1.036100   -4.505900
H       -2.033300   -0.411900   -3.338200
O       -2.003000   -0.957500   -0.772600
C       -2.368000   -2.381800   -0.525200
H       -3.164400   -2.379900    0.220100
H       -1.458700   -2.798800   -0.086700
C       -2.776200   -3.075800   -1.779500
H       -2.028500   -3.141700   -2.565000
C       -3.984700   -3.617700   -1.939500
H       -4.255300   -4.153100   -2.844800
H       -4.747100   -3.553100   -1.166200
C        3.238000    0.336400   -1.994900
C        1.805600    0.271600   -1.376600
H        3.428900    1.382300   -2.262900
H        3.243900   -0.235300   -2.927800
C        1.400300   -1.189400   -1.169200
C        1.715700   -1.844800    0.035800
C        0.864300   -1.963700   -2.221400
C        1.482200   -3.218200    0.197600
H        2.224300   -1.296000    0.817500
C        0.663200   -3.331800   -2.070300
H        0.647000   -1.496700   -3.176500
C        0.961500   -3.964900   -0.855100
H        1.746500   -3.699100    1.134200
H        0.286100   -3.916100   -2.904500
H        0.802900   -5.033500   -0.744800
H        1.925800    0.733100   -0.376800
C       -0.261300    1.825400   -1.210800
C        0.752300    1.124300   -2.150800
H        0.220900    0.497400   -2.873600
H        1.286800    1.873700   -2.748400
C        0.101200    3.220400   -0.834000
C       -0.916700    4.159400   -0.569700
C        1.431200    3.668500   -0.724000
C       -0.622700    5.462600   -0.173700
H       -1.954800    3.855100   -0.687300
C        1.729100    4.975800   -0.333400
H        2.254400    2.992800   -0.939300
C        0.706600    5.879000   -0.043200
H       -1.432900    6.161100    0.019400
H        2.767700    5.287400   -0.257100
H        0.938100    6.895300    0.260800
H       -1.254200    1.838400   -1.678200

92
b_syn,-2186.432726
C        1.009200    2.266500   -1.254900
C        0.943800    2.143200    0.161300
C       -0.383800    2.467300    0.579200
C       -1.168500    2.807700   -0.552600
C       -0.289500    2.678300   -1.688500
C       -0.654100    3.090000   -3.090400
H       -1.708700    2.898400   -3.315000
H       -0.486700    4.166000   -3.227200
H       -0.046400    2.574100   -3.840800
C        2.265700    2.158900   -2.071600
H        2.058700    1.935000   -3.123000
H        2.818400    3.106800   -2.047200
H        2.934000    1.381800   -1.686600
C       -2.543800    3.413200   -0.561800
H       -3.094400    3.170800    0.349300
H       -2.471400    4.506600   -0.629600
H       -3.142800    3.072500   -1.411600
C        1.836900    1.911100    1.269000
H        2.890700    1.682200    1.159600
C        1.223900    2.052800    2.477700
C        1.817700    1.879000    3.842100
H        2.891800    1.693600    3.758600
H        1.669800    2.769300    4.463900
H        1.368700    1.029100    4.372300
S       -0.508100    2.461100    2.333700
Sc      -0.632100    0.436400   -0.769100
C        5.854000    1.126500    0.417600
C        6.308300    1.339500   -0.886200
C        6.010600    0.407800   -1.878800
C        5.239600   -0.713200   -1.561000
C        4.750100   -0.920200   -0.265300
C        5.083400    0.005700    0.750300
H        6.115500    1.838000    1.197600
H        6.905800    2.217000   -1.116100
H        6.378900    0.544500   -2.891500
H        5.022000   -1.447600   -2.332900
C        4.659700   -0.217200    2.186500
H        5.141800   -1.108000    2.608800
H        4.943100    0.633700    2.814300
H        3.579200   -0.366900    2.289400
C       -3.421900    0.331500    0.624100
C       -3.572500    0.852200    1.906100
C       -4.687000    1.649100    2.175500
C       -5.628800    1.905600    1.173800
C       -5.464200    1.358100   -0.100600
C       -4.355400    0.556300   -0.382300
H       -2.828600    0.644800    2.666600
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H       -4.209200    0.100600   -1.355400
O       -2.292800   -0.470700    0.327000
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H       -1.476900   -2.338900    0.502100
C       -3.629200   -2.533100    0.599800
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C       -4.465700   -2.968600    1.543300
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H       -4.269200   -2.807800    2.601100
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C        2.312900   -1.571800   -0.167900
H        3.927500   -2.433900    1.038000
H        3.979500   -2.903800   -0.651400
C        1.380100   -2.252400    0.818400
C        0.927500   -1.552900    1.950500
C        1.045300   -3.612700    0.707100
C        0.202600   -2.197100    2.958800
H        1.187200   -0.504300    2.064500
C        0.301700   -4.252600    1.700200
H        1.397800   -4.186100   -0.146200
C       -0.112900   -3.550200    2.837600
H       -0.109400   -1.638200    3.837700
H        0.064000   -5.307900    1.598700
H       -0.670400   -4.058000    3.619300
H        2.307900   -0.502000    0.071800
C        0.718700   -0.816900   -2.078400
C        1.884900   -1.702500   -1.647700
H        1.697400   -2.758700   -1.878700
H        2.749000   -1.424100   -2.258300
C       -0.561100   -1.339600   -2.524500
C       -1.483100   -0.419000   -3.112100
C       -1.062200   -2.638800   -2.231700
C       -2.798900   -0.796200   -3.434800
H       -1.112600    0.535100   -3.483800
C       -2.355700   -3.002300   -2.576200
H       -0.408000   -3.365500   -1.762200
C       -3.242900   -2.085400   -3.170400
H       -3.451700   -0.079800   -3.926900
H       -2.689200   -4.018300   -2.380900
H       -4.249200   -2.391500   -3.438600
H        1.053300   -0.017100   -2.742800

73
c,-1837.408667
C       -0.346800    2.593000   -0.976300
C       -1.718100    2.324100   -0.670200
C       -2.138700    1.229800   -1.483700
C       -1.049000    0.777000   -2.277900
C        0.049300    1.654300   -1.980000
C        1.374400    1.640200   -2.688300
H        1.622400    0.640700   -3.056900
H        1.353800    2.312500   -3.555800
H        2.193500    1.964100   -2.040500
C        0.475200    3.740000   -0.455200
H        0.483300    4.567300   -1.175800
H        0.065000    4.132500    0.481300
C       -1.078100   -0.306500   -3.319200
H       -1.857000   -1.042600   -3.102700
H       -1.283100    0.114000   -4.311800
H       -0.123900   -0.839300   -3.380300
C       -2.742500    2.736700    0.259700
H       -2.635900    3.545000    0.975300
C       -3.906000    2.033600    0.115800
C       -5.192600    2.214600    0.862600
H       -5.079500    2.996300    1.619700
H       -6.006500    2.510000    0.189800
H       -5.504000    1.290900    1.365900
S       -3.814800    0.806500   -1.171800
Sc      -0.467100    0.408500    0.064100
C        6.280900    0.220100    0.476700
C        6.678900    0.566600   -0.815500
C        5.790200    0.403500   -1.876800
C        4.512600   -0.099200   -1.627200
C        4.099500   -0.438300   -0.332900
C        5.000600   -0.280800    0.742400
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H        7.679000    0.953000   -0.989700
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H        3.822200   -0.238800   -2.456200
C        4.616700   -0.645100    2.158100
H        4.255800   -1.679600    2.229200
H        5.471400   -0.550900    2.834000
H        3.816800   -0.001500    2.542000
C        2.677100   -0.930200   -0.119900
C        1.760500    0.149400    0.464500
H        2.285000   -1.264900   -1.090200
H        2.678500   -1.820900    0.520600
C        1.209300    0.121600    1.801500
C        0.440500    1.260400    2.220200
C        1.076800   -1.047700    2.609300
C       -0.382100    1.223200    3.364600
H        0.625100    2.222100    1.742100
C        0.263900   -1.065700    3.732300
H        1.651800   -1.932800    2.358100
C       -0.489600    0.061000    4.115300
H       -0.911700    2.123800    3.663500
H        0.211600   -1.970800    4.331200
H       -1.117700    0.025700    4.999400
H        2.071100    1.153000    0.157900
C       -1.707800   -2.207800   -0.154700
C       -0.416400   -2.702700   -0.325600
C       -0.182700   -3.630300   -1.348800
C       -1.238200   -4.065000   -2.148900
C       -2.533000   -3.572600   -1.935900
C       -2.780100   -2.625800   -0.942700
H        0.375300   -2.404400    0.353200
H        0.819000   -4.022000   -1.495300
H       -1.060200   -4.794000   -2.933000
H       -3.354000   -3.917700   -2.556800
H       -3.768500   -2.215100   -0.778000
C       -2.831900   -1.192400    1.790100
H       -2.970800   -0.194100    2.183900
C       -3.451500   -2.287400    2.204900
H       -3.268800   -3.268100    1.780400
H       -4.178500   -2.204900    3.004300
O       -1.854000   -1.154200    0.779100
H        1.519300    3.458500   -0.278500

89
cTS_iso,-2147.068381,i-226.47
C        0.562800    0.219300    2.496900
C       -0.468400   -0.772200    2.520700
C       -1.705200   -0.110800    2.273500
C       -1.487000    1.284700    2.101500
C       -0.076300    1.478700    2.269800
C        0.629400    2.801200    2.378400
H        0.063900    3.616100    1.926000
H        0.786800    3.043900    3.438100
H        1.614200    2.779200    1.901800
C        1.998700    0.034600    2.918800
H        2.166300    0.500300    3.898300
H        2.249100   -1.025600    3.024000
C       -2.559600    2.331100    2.020500
H       -3.326600    2.072700    1.281000
H       -3.063400    2.430600    2.990900
H       -2.153000    3.305800    1.750200
C       -0.648500   -2.176500    2.795800
H        0.156600   -2.872300    3.004000
C       -1.959700   -2.551900    2.805300
C       -2.530200   -3.918500    3.027300
H       -1.730600   -4.623500    3.274100
H       -3.255900   -3.926900    3.848700
H       -3.045200   -4.281300    2.128600
S       -3.065000   -1.198100    2.469200
Sc      -0.328100    0.133200    0.202800
C        6.014600   -1.138000   -0.253200
C        6.320200   -0.218200    0.749700
C        5.531100    0.922400    0.904600
C        4.441000    1.113100    0.057500
C        4.115600    0.183600   -0.942600
C        4.918700   -0.962200   -1.111600
H        6.644600   -2.014600   -0.381600
H        7.177600   -0.384800    1.395200
H        5.767700    1.659600    1.666500
H        3.828000    2.007700    0.165900
C        4.646300   -1.987700   -2.190300
H        4.564900   -1.524100   -3.181100
H        5.455200   -2.722200   -2.240100
H        3.714600   -2.535100   -2.011600
C        2.849500    0.440500   -1.745100
C        1.622300   -0.035400   -0.950100
H        2.779000    1.515400   -1.945000
H        2.867200   -0.058700   -2.718300
C        1.374800   -1.504600   -0.984600
C        1.547000   -2.312600    0.156400
C        0.998100   -2.139400   -2.195300
C        1.357900   -3.701400    0.094700
H        1.909600   -1.864000    1.072700
C        0.819800   -3.513200   -2.254700
H        0.880300   -1.540600   -3.093900
C        1.000400   -4.303700   -1.106400
H        1.518200   -4.303800    0.984200
H        0.546700   -3.982100   -3.195400
H        0.869400   -5.380100   -1.162700
H        1.811800    0.290600    0.099300
C       -0.823500    1.947100   -1.254400
C        0.032000    1.169700   -2.049800
H       -0.386800    0.331300   -2.599500
H        0.880300    1.633200   -2.535400
C       -0.452600    3.312300   -0.835800
C       -1.454800    4.254500   -0.539600
C        0.889000    3.729900   -0.749900
C       -1.129300    5.554400   -0.156600
H       -2.498700    3.963000   -0.624400
C        1.215200    5.032800   -0.376500
H        1.689300    3.024900   -0.953500
C        0.208900    5.950700   -0.069100
H       -1.922300    6.263700    0.063800
H        2.259000    5.328300   -0.316200
H        0.462200    6.964000    0.227000
H       -1.891300    1.729800   -1.295400
C       -2.920800   -0.632800   -1.565600
C       -2.794700   -0.731900   -2.947400
C       -3.750300   -0.104100   -3.748800
C       -4.807200    0.598500   -3.161900
C       -4.923600    0.662400   -1.770900
C       -3.976800    0.035100   -0.956600
H       -1.972100   -1.296100   -3.374500
H       -3.667900   -0.165000   -4.829500
H       -5.545000    1.088100   -3.789700
H       -5.753100    1.194200   -1.315100
H       -4.048700    0.053200    0.123900
C       -1.992400   -2.590800   -0.506700
H       -1.135000   -2.907700    0.068100
C       -2.973000   -3.382600   -0.917400
H       -3.829100   -3.035600   -1.482800
H       -2.914500   -4.437400   -0.675200
O       -1.908600   -1.203300   -0.748100
H        2.720400    0.477700    2.223800

89
cTS_syn,-2147.061165,i-220.65
C       -1.124400   -2.036900   -1.034900
C        0.216100   -2.430700   -0.748500
C        1.075000   -1.737400   -1.648500
C        0.302300   -0.893400   -2.491100
C       -1.066600   -1.098000   -2.110500
C       -2.265500   -0.523200   -2.815800
H       -2.050200    0.447500   -3.273200
H       -2.587000   -1.192100   -3.624400
H       -3.119300   -0.393300   -2.144400
C       -2.351300   -2.730300   -0.509300
H       -3.263900   -2.152800   -0.673700
H       -2.477900   -3.691800   -1.024000
H       -2.280900   -2.950900    0.561700
C        0.814700   -0.191100   -3.715100
H        1.853500    0.129900   -3.583900
H        0.793600   -0.872000   -4.576300
H        0.218300    0.685300   -3.985600
C        0.907300   -3.449900    0.000400
H        0.443500   -4.096200    0.738300
C        2.209300   -3.587100   -0.381600
C        3.214500   -4.579900    0.115300
H        2.782800   -5.181100    0.921300
H        3.528400   -5.260800   -0.685100
H        4.113900   -4.084400    0.496300
S        2.680700   -2.440800   -1.655200
Sc      -0.019900    0.056800   -0.182400
C       -6.077800   -1.281500   -0.376400
C       -6.480000   -0.562300   -1.503900
C       -5.979000    0.720600   -1.717900
C       -5.059200    1.257200   -0.814400
C       -4.619800    0.529500    0.299000
C       -5.160500   -0.753700    0.540800
H       -6.493600   -2.269800   -0.196000
H       -7.193700   -0.996700   -2.197900
H       -6.303200    1.304200   -2.574500
H       -4.687100    2.266900   -0.972200
C       -4.804200   -1.537300    1.785300
H       -5.231800   -1.066700    2.680400
H       -5.195300   -2.557500    1.733600
H       -3.723400   -1.602300    1.949200
C       -3.561200    1.097600    1.224400
C       -2.157900    0.487000    0.977500
H       -3.546500    2.190900    1.139300
H       -3.836200    0.888100    2.264300
C       -1.347700    0.255000    2.185900
C       -0.578800   -0.926700    2.328800
C       -1.340500    1.174400    3.266600
C        0.165200   -1.175000    3.494700
H       -0.676000   -1.732900    1.607100
C       -0.657000    0.890100    4.438800
H       -1.917000    2.090900    3.187600
C        0.111400   -0.283100    4.559100
H        0.729000   -2.100000    3.577900
H       -0.705900    1.587600    5.270200
H        0.645200   -0.493000    5.480800
H       -2.282900   -0.439000    0.411500
C       -0.465200    2.069800   -1.292100
C       -1.638500    2.030100   -0.508800
H       -1.767200    2.763200    0.279200
H       -2.554200    1.732100   -1.001200
C        3.238000    0.009000    0.501900
C        4.106500    0.426100   -0.499500
C        5.354500   -0.191700   -0.589300
C        5.708100   -1.196200    0.315800
C        4.816700   -1.584800    1.319600
C        3.562700   -0.977500    1.421600
H        3.805700    1.215000   -1.180600
H        6.049600    0.113100   -1.365600
H        6.682400   -1.669700    0.245000
H        5.099400   -2.353000    2.033100
H        2.852400   -1.249000    2.194900
C        2.178000    1.932100    1.272800
H        2.619900    2.662400    0.609900
C        1.881400    2.100400    2.549700
H        1.492400    1.296400    3.157100
H        2.036400    3.071800    3.006400
O        1.976500    0.665400    0.638400
C        0.606800    3.079700   -1.129400
C        1.754700    2.998400   -1.944000
C        0.525800    4.153800   -0.222900
C        2.787000    3.929100   -1.838100
H        1.829900    2.194000   -2.669600
C        1.555400    5.089100   -0.119700
H       -0.350300    4.271200    0.407100
C        2.698000    4.977900   -0.916500
H        3.658500    3.842000   -2.481400
H        1.461500    5.912300    0.583200
H        3.498400    5.707000   -0.834900
H       -0.562100    1.696000   -2.306400

