39
2'
  5       -1.404390000     -0.000357000     -0.003554000
  79       0.682418000      0.000243000      0.004294000
  6        2.807865000      0.000922000      0.011706000
  7        3.639531000      0.858055000      0.652570000
  6        4.962574000      0.544967000      0.424299000
  1        5.777070000      1.110479000      0.849866000
  6        4.965715000     -0.541631000     -0.386171000
  1        5.783484000     -1.106553000     -0.806203000
  7        3.644478000     -0.855621000     -0.623476000
  6       -2.213788000     -1.346111000      0.112522000
  6       -1.689965000     -2.445495000      0.819372000
  6       -2.388226000     -3.642096000      0.939719000
  1       -1.965796000     -4.465939000      1.509709000
  6       -3.621677000     -3.792452000      0.307636000
  1       -4.162076000     -4.732816000      0.381286000
  6       -4.154519000     -2.734972000     -0.426055000
  1       -5.111845000     -2.850140000     -0.928290000
  6       -3.466870000     -1.527089000     -0.504860000
  1       -3.901543000     -0.703751000     -1.066602000
  6       -2.213621000      1.344932000     -0.126116000
  6       -1.684690000      2.444509000     -0.828849000
  6       -2.382596000      3.640708000     -0.955054000
  1       -1.956016000      4.464700000     -1.521728000
  6       -3.621199000      3.790464000     -0.332986000
  1       -4.161512000      4.730517000     -0.411129000
  6       -4.159394000      2.732794000      0.396522000
  1       -5.120826000      2.847527000      0.890956000
  6       -3.471763000      1.525291000      0.481080000
  1       -3.910570000      0.701774000      1.039342000
  1       -0.710966000     -2.340825000      1.283189000
  1       -0.701893000      2.340283000     -1.284664000
  6        3.186395000      1.961114000      1.476446000
  1        3.569792000      2.907747000      1.086636000
  1        2.095696000      1.972832000      1.449961000
  1        3.522625000      1.828810000      2.508289000
  6        3.197744000     -1.959028000     -1.450382000
  1        3.577927000     -2.905538000     -1.057136000
  1        2.106867000     -1.970616000     -1.432512000
  1        3.542146000     -1.827216000     -2.479587000
19
DMAP
6        1.950147000      1.127496000      0.008327000
6        0.565419000      1.194877000     -0.013126000
6       -0.182454000     -0.000002000     -0.033187000
6        0.565416000     -1.194882000     -0.013107000
6        1.950143000     -1.127494000      0.008374000
1        2.522411000      2.054699000      0.021415000
1        0.082975000      2.165023000     -0.012116000
1        0.082979000     -2.165031000     -0.012080000
1        2.522407000     -2.054696000      0.021460000
7        2.665046000      0.000001000      0.017820000
7       -1.551567000      0.000000000     -0.072556000
6       -2.270543000     -1.247836000      0.027713000
1       -2.091066000     -1.761832000      0.983285000
1       -3.340512000     -1.053238000     -0.056403000
1       -1.993736000     -1.932623000     -0.783022000
6       -2.270543000      1.247841000      0.027762000
1       -1.993992000      1.932547000     -0.783130000
1       -3.340534000      1.053213000     -0.056011000
1       -2.090796000      1.761932000      0.983224000
58
3b
5       -0.519570000      0.840222000     -0.010852000
79       1.332679000     -0.277337000      0.063513000
6        3.248750000     -1.188608000      0.089985000
7        4.069737000     -1.418842000     -0.965105000
6        5.250478000     -2.012414000     -0.570266000
1        6.033398000     -2.272888000     -1.265779000
6        5.174082000     -2.161746000      0.774753000
1        5.877466000     -2.577229000      1.479882000
7        3.948984000     -1.654102000      1.154417000
6       -0.608256000      1.825190000      1.279734000
6       -0.541470000      1.295767000      2.584752000
6       -0.640649000      2.090308000      3.721598000
1       -0.583417000      1.636456000      4.709067000
6       -0.797927000      3.471240000      3.597703000
1       -0.863564000      4.100778000      4.481606000
6       -0.866656000      4.029016000      2.325322000
1       -0.994391000      5.103424000      2.209870000
6       -0.782967000      3.216693000      1.193081000
1       -0.854096000      3.677503000      0.210322000
6       -0.568534000      1.595639000     -1.442268000
6       -1.544934000      1.392557000     -2.432355000
6       -1.511457000      2.047557000     -3.664583000
1       -2.289589000      1.851516000     -4.399824000
6       -0.496464000      2.952467000     -3.953359000
1       -0.468055000      3.467312000     -4.910212000
6        0.484850000      3.188536000     -2.989072000
1        1.286666000      3.895675000     -3.191991000
6        0.446882000      2.519960000     -1.771453000
1        1.230814000      2.709297000     -1.039491000
1       -0.396865000      0.221112000      2.697304000
1       -2.364254000      0.699040000     -2.248811000
6        3.741376000     -1.066566000     -2.331821000
1        3.720599000     -1.960351000     -2.961697000
1        2.754756000     -0.599594000     -2.327384000
1        4.474598000     -0.359011000     -2.728191000
6        3.465334000     -1.600958000      2.518560000
1        4.132795000     -0.993701000      3.136054000
1        2.474853000     -1.143187000      2.499124000
1        3.396153000     -2.608289000      2.938748000
6       -3.012847000      0.357877000      0.507419000
6       -4.178556000     -0.376258000      0.512225000
6       -4.183652000     -1.695962000      0.010812000
6       -2.948813000     -2.171816000     -0.484113000
6       -1.830995000     -1.369046000     -0.434628000
1       -2.986208000      1.375448000      0.881728000
1       -5.076310000      0.086920000      0.901292000
1       -2.848106000     -3.168285000     -0.895022000
1       -0.858032000     -1.705179000     -0.781040000
7       -1.837643000     -0.118353000      0.057831000
7       -5.307089000     -2.463463000      0.006634000
6       -5.268263000     -3.796189000     -0.552667000
1       -6.256847000     -4.248353000     -0.471391000
1       -4.987790000     -3.785075000     -1.613879000
1       -4.558665000     -4.438964000     -0.016367000
6       -6.550563000     -1.926388000      0.513395000
1       -6.889700000     -1.059672000     -0.068973000
1       -7.322645000     -2.693891000      0.456107000
1       -6.457782000     -1.620127000      1.562744000
14
PhCHO
6        1.985888000      0.469450000     -0.000033000
8        2.833889000     -0.396210000      0.000029000
1        2.268060000      1.546335000     -0.000096000
6        0.531454000      0.216352000     -0.000013000
6       -0.361279000      1.290351000      0.000053000
6        0.048937000     -1.096777000     -0.000028000
6       -1.732155000      1.056408000     -0.000025000
1        0.024276000      2.307913000      0.000060000
6       -1.318723000     -1.329352000      0.000022000
1        0.768228000     -1.910550000     -0.000032000
6       -2.208313000     -0.252969000      0.000002000
1       -2.428818000      1.889434000     -0.000034000
1       -1.698693000     -2.346821000      0.000022000
1       -3.279015000     -0.437399000     -0.000012000
53
TS-coord_PhCHO
79      -0.679832000      0.629146000      0.182934000
5        1.412438000      0.352873000     -0.017494000
6        0.983308000     -1.672383000     -2.266468000
8        1.484138000     -0.704711000     -1.706443000
6       -2.743415000      1.060138000      0.400259000
7       -3.315636000      2.286945000      0.479978000
6       -4.683481000      2.199016000      0.628243000
1       -5.317466000      3.068261000      0.711052000
6       -4.984677000      0.877600000      0.640871000
1       -5.932447000      0.370461000      0.735358000
7       -3.789707000      0.203620000      0.501042000
6        2.229534000     -0.595116000      0.974071000
6        1.797600000     -0.808521000      2.293829000
6        2.523161000     -1.591362000      3.190661000
1        2.163971000     -1.726274000      4.208360000
6        3.700514000     -2.210363000      2.779883000
1        4.263403000     -2.833171000      3.470471000
6        4.152622000     -2.021869000      1.474827000
1        5.074218000     -2.496580000      1.146077000
6        3.434169000     -1.215496000      0.596761000
1        3.813388000     -1.056842000     -0.410472000
6        2.203870000      1.621270000     -0.572653000
6        3.300506000      2.155810000      0.123313000
6        3.952395000      3.311817000     -0.304958000
1        4.793378000      3.701516000      0.264086000
6        3.540157000      3.956986000     -1.466485000
1        4.051935000      4.852725000     -1.809437000
6        2.461418000      3.442546000     -2.186531000
1        2.130617000      3.937786000     -3.096875000
6        1.800453000      2.306558000     -1.733582000
1        0.947213000      1.925435000     -2.291362000
6        0.217955000     -2.759111000     -1.662716000
6       -0.378804000     -3.691000000     -2.524336000
6        0.051954000     -2.882633000     -0.274889000
6       -1.144668000     -4.729273000     -2.013055000
1       -0.239616000     -3.590399000     -3.598693000
6       -0.711016000     -3.929597000      0.230802000
1        0.537802000     -2.173858000      0.386201000
6       -1.309925000     -4.846569000     -0.632378000
1       -1.606861000     -5.449009000     -2.681954000
1       -0.828101000     -4.036761000      1.305361000
1       -1.900184000     -5.664587000     -0.228059000
1        0.865490000     -0.345342000      2.613811000
1        3.650919000      1.652701000      1.021490000
6       -2.574656000      3.531787000      0.421551000
1       -2.684776000      4.084274000      1.358508000
1       -1.522112000      3.289315000      0.265964000
1       -2.932713000      4.146309000     -0.408638000
6       -3.661033000     -1.238733000      0.461756000
1       -2.602188000     -1.480098000      0.358832000
1       -4.046734000     -1.679094000      1.385384000
1       -4.208981000     -1.647128000     -0.391833000
1        1.091035000     -1.741819000     -3.366203000
53
Coord_PhCHO
79      -0.762565000     -0.319957000      0.013361000
5        0.713628000      1.271013000     -0.386925000
6        2.226256000      0.055321000     -2.104484000
8        1.372216000      0.884475000     -1.670097000
6       -2.355477000     -1.609190000      0.383793000
7       -2.334265000     -2.939967000      0.635771000
6       -3.606496000     -3.431724000      0.837760000
1       -3.801262000     -4.471442000      1.050610000
6       -4.451082000     -2.379338000      0.708789000
1       -5.525655000     -2.323309000      0.788850000
7       -3.668863000     -1.278714000      0.431238000
6        1.742723000      1.547195000      0.812615000
6        1.340237000      1.509425000      2.159844000
6        2.209353000      1.827353000      3.200502000
1        1.858481000      1.789401000      4.229231000
6        3.527466000      2.184886000      2.926645000
1        4.211934000      2.426726000      3.735415000
6        3.958195000      2.222869000      1.603065000
1        4.984445000      2.499802000      1.373278000
6        3.077686000      1.909781000      0.570475000
1        3.441951000      1.954298000     -0.454468000
6       -0.346595000      2.435227000     -0.718355000
6       -0.772159000      3.363448000      0.250154000
6       -1.738133000      4.327624000     -0.026369000
1       -2.033370000      5.031434000      0.748814000
6       -2.313195000      4.407100000     -1.292843000
1       -3.062989000      5.162615000     -1.512764000
6       -1.903771000      3.508280000     -2.277434000
1       -2.334605000      3.561946000     -3.275055000
6       -0.947449000      2.540357000     -1.989085000
1       -0.648545000      1.841294000     -2.767249000
6        2.814840000     -1.059178000     -1.433809000
6        3.593554000     -1.936043000     -2.226953000
6        2.568769000     -1.400909000     -0.084899000
6        4.101402000     -3.106877000     -1.701467000
1        3.779641000     -1.680814000     -3.267834000
6        3.071733000     -2.597107000      0.425163000
1        2.027284000     -0.719069000      0.555758000
6        3.835927000     -3.444874000     -0.367435000
1        4.701603000     -3.766193000     -2.321580000
1        2.884850000     -2.848415000      1.465615000
1        4.240824000     -4.363119000      0.048874000
1        0.318107000      1.213656000      2.391310000
1       -0.321934000      3.338160000      1.239613000
6       -1.125971000     -3.739101000      0.679945000
1       -1.168374000     -4.530766000     -0.072754000
1       -0.280857000     -3.082106000      0.467226000
1       -1.002216000     -4.184298000      1.670834000
6       -4.183037000      0.062238000      0.222925000
1       -3.348668000      0.712523000     -0.045526000
1       -4.915545000      0.060417000     -0.588098000
1       -4.651472000      0.434719000      1.137691000
1        2.416425000      0.138493000     -3.178235000
53
TS-add_PhCHO
79       0.429243000     -0.626156000      0.188526000
5       -1.607052000     -0.014193000      0.006487000
6       -0.523285000      0.867429000     -1.956351000
8       -1.675933000      1.242227000     -1.685802000
6        2.388874000     -1.261384000      0.656883000
7        3.452146000     -0.479761000      0.963781000
6        4.560858000     -1.238407000      1.271967000
1        5.508644000     -0.799890000      1.543375000
6        4.184983000     -2.535902000      1.156904000
1        4.740551000     -3.448282000      1.309077000
7        2.858572000     -2.526291000      0.781423000
6       -2.019343000      1.123484000      1.039081000
6       -1.609488000      0.996227000      2.379669000
6       -1.999003000      1.903913000      3.361151000
1       -1.668018000      1.766896000      4.387877000
6       -2.800360000      2.992081000      3.025345000
1       -3.097431000      3.711090000      3.784472000
6       -3.218576000      3.147547000      1.705879000
1       -3.848330000      3.990903000      1.432090000
6       -2.843087000      2.222654000      0.734327000
1       -3.181265000      2.353753000     -0.288469000
6       -2.682326000     -1.045797000     -0.532474000
6       -4.043768000     -0.905393000     -0.214753000
6       -4.999760000     -1.806874000     -0.674743000
1       -6.045165000     -1.672007000     -0.407884000
6       -4.620189000     -2.878454000     -1.479338000
1       -5.365057000     -3.582516000     -1.841549000
6       -3.277105000     -3.045704000     -1.809729000
1       -2.969971000     -3.882967000     -2.432064000
6       -2.328724000     -2.147124000     -1.330387000
1       -1.277491000     -2.295628000     -1.574125000
6        0.645005000      1.776603000     -1.892911000
6        1.840452000      1.424753000     -2.528162000
6        0.530402000      3.020973000     -1.262757000
6        2.915293000      2.307138000     -2.534019000
1        1.917312000      0.457857000     -3.020880000
6        1.611309000      3.893730000     -1.255988000
1       -0.410534000      3.272136000     -0.781908000
6        2.802344000      3.541206000     -1.893873000
1        3.837581000      2.038568000     -3.041832000
1        1.525666000      4.857868000     -0.762675000
1        3.639693000      4.233818000     -1.899908000
1       -0.970775000      0.158473000      2.654607000
1       -4.355061000     -0.070634000      0.408251000
6        3.420857000      0.970439000      0.972342000
1        4.145944000      1.370085000      0.259748000
1        2.421074000      1.291602000      0.676931000
1        3.642114000      1.345977000      1.974911000
6        2.059394000     -3.713998000      0.554895000
1        1.054247000     -3.393293000      0.277159000
1        2.488343000     -4.312195000     -0.253425000
1        2.007245000     -4.316190000      1.465729000
1       -0.350330000     -0.088471000     -2.483271000
53
Adduct_PhCHO
79      -0.053124000     -0.685382000     -0.427652000
5        0.057007000      1.829515000     -0.244646000
6        1.247732000      0.590873000     -1.487355000
8        1.110942000      1.977047000     -1.175365000
6       -1.270486000     -2.072833000      0.472302000
7       -0.921783000     -3.040405000      1.353501000
6       -2.019173000     -3.777427000      1.741177000
1       -1.951330000     -4.594082000      2.442895000
6       -3.085459000     -3.257099000      1.084773000
1       -4.128159000     -3.533624000      1.101009000
7       -2.608011000     -2.217641000      0.317230000
6        0.421155000      1.973781000      1.297249000
6       -0.256828000      1.354138000      2.360914000
6        0.094063000      1.589313000      3.687542000
1       -0.443277000      1.088202000      4.489163000
6        1.131044000      2.469951000      3.989062000
1        1.403899000      2.659793000      5.023819000
6        1.814029000      3.105227000      2.955286000
1        2.622037000      3.796316000      3.181537000
6        1.465872000      2.850648000      1.631348000
1        2.004856000      3.345931000      0.827048000
6       -1.425847000      2.063289000     -0.777989000
6       -2.533789000      2.258428000      0.063509000
6       -3.812185000      2.468660000     -0.449697000
1       -4.648991000      2.628464000      0.226135000
6       -4.015999000      2.491447000     -1.827674000
1       -5.011285000      2.658781000     -2.231414000
6       -2.929235000      2.323891000     -2.686269000
1       -3.076298000      2.364057000     -3.762703000
6       -1.656254000      2.121235000     -2.164321000
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6        2.639174000      0.069724000     -1.305342000
6        3.035400000     -1.091761000     -1.987239000
6        3.571526000      0.699892000     -0.475760000
6        4.314008000     -1.612907000     -1.832985000
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6        4.851733000      0.174751000     -0.319315000
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6        5.231407000     -0.983622000     -0.991755000
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1        5.561221000      0.681384000      0.330251000
1        6.232996000     -1.386919000     -0.871661000
1       -1.065289000      0.659118000      2.143678000
1       -2.388553000      2.267976000      1.140420000
6        0.428879000     -3.261235000      1.834387000
1        0.762543000     -4.268588000      1.572881000
1        1.082314000     -2.528421000      1.359341000
1        0.469403000     -3.130722000      2.918610000
6       -3.429014000     -1.401262000     -0.559668000
1       -2.840044000     -0.547483000     -0.896812000
1       -3.754876000     -1.985397000     -1.424436000
1       -4.301550000     -1.035372000     -0.014529000
1        0.934429000      0.437414000     -2.531673000
53
7'
79      -1.404069000     -0.095175000      0.018997000
5        2.443397000     -0.103947000      0.056330000
6        0.266449000      0.966868000      0.662968000
8        1.392345000      0.710213000     -0.189175000
6       -3.049112000     -1.124388000     -0.635687000
7       -4.352985000     -0.858754000     -0.378942000
6       -5.179859000     -1.773844000     -0.994429000
1       -6.254750000     -1.732534000     -0.911484000
6       -4.373844000     -2.638385000     -1.657108000
1       -4.608424000     -3.498235000     -2.265063000
7       -3.079459000     -2.224961000     -1.425855000
6        2.573971000     -1.021792000      1.334569000
6        3.804704000     -1.124823000      2.004226000
6        3.956873000     -1.927444000      3.131693000
1        4.917538000     -1.976772000      3.637629000
6        2.879875000     -2.672293000      3.605422000
1        2.996791000     -3.305980000      4.480690000
6        1.651863000     -2.599750000      2.951893000
1        0.806954000     -3.179004000      3.315939000
6        1.502064000     -1.776239000      1.839607000
1        0.530645000     -1.715035000      1.351437000
6        3.566742000     -0.078931000     -1.048984000
6        4.477316000     -1.133722000     -1.217134000
6        5.446656000     -1.104833000     -2.216939000
1        6.136047000     -1.937474000     -2.331018000
6        5.533486000     -0.006514000     -3.068191000
1        6.293191000      0.022809000     -3.845121000
6        4.643168000      1.056178000     -2.919671000
1        4.710138000      1.916986000     -3.580118000
6        3.671272000      1.013020000     -1.926599000
1        2.976847000      1.840946000     -1.811754000
6       -0.047356000      2.433513000      0.640647000
6       -0.667378000      3.027428000      1.748989000
6        0.223504000      3.239045000     -0.472070000
6       -1.018376000      4.372591000      1.741046000
1       -0.869317000      2.420355000      2.629946000
6       -0.121823000      4.587474000     -0.477232000
1        0.708933000      2.793583000     -1.334708000
6       -0.748401000      5.163354000      0.625171000
1       -1.492553000      4.810022000      2.616226000
1        0.102263000      5.194063000     -1.351364000
1       -1.015302000      6.216378000      0.619481000
1        4.657674000     -0.560008000      1.635251000
1        4.419322000     -1.994798000     -0.555545000
6       -4.817429000      0.249092000      0.432922000
1       -5.366271000     -0.122433000      1.302179000
1       -3.944817000      0.811437000      0.767684000
1       -5.464575000      0.903437000     -0.156594000
6       -1.902240000     -2.880254000     -1.961861000
1       -1.025590000     -2.320152000     -1.634119000
1       -1.837206000     -3.906302000     -1.590595000
1       -1.938770000     -2.887574000     -3.054122000
1        0.521266000      0.677047000      1.690255000
24
Ph2C=O
  6       -0.000025000      1.080258000      0.000333000
  8       -0.000023000      2.301786000     -0.000023000
  6        1.296675000      0.337092000      0.024723000
  6        2.423684000      0.983539000     -0.496141000
  1        2.297067000      1.974600000     -0.920750000
  6        3.666321000      0.366215000     -0.461751000
  1        4.533590000      0.868221000     -0.880803000
  6        3.802020000     -0.894663000      0.119028000
  6        2.691902000     -1.533221000      0.664995000
  1        2.799664000     -2.506212000      1.135517000
  6        1.441416000     -0.924085000      0.613495000
  1        0.580693000     -1.416779000      1.055293000
  6       -1.296702000      0.337067000     -0.024425000
  6       -1.441229000     -0.924165000     -0.613133000
  6       -2.423890000      0.983528000      0.496037000
  6       -2.691680000     -1.533348000     -0.664953000
  1       -0.580357000     -1.416874000     -1.054626000
  6       -3.666497000      0.366163000      0.461324000
  1       -2.297425000      1.974626000      0.920603000
  6       -3.801982000     -0.894773000     -0.119382000
  1       -2.799269000     -2.506387000     -1.135415000
  1       -4.533909000      0.868180000      0.880067000
  1       -4.775559000     -1.375720000     -0.152942000
  1        4.775622000     -1.375579000      0.152337000
63
TS-coord_Ph2CO
  79      -1.650313000     -0.086988000      0.069781000
  5       -0.000916000      0.702509000      1.134380000
  6        2.294355000     -0.135927000     -0.849729000
  8        1.430677000      0.547664000     -0.295175000
  6       -3.383906000     -0.736048000     -0.970140000
  7       -3.648062000     -1.941572000     -1.531951000
  6       -4.898266000     -1.967477000     -2.113732000
  1       -5.291218000     -2.839505000     -2.613265000
  6       -5.439674000     -0.741365000     -1.912517000
  1       -6.397277000     -0.336699000     -2.201692000
  7       -4.501805000     -0.009114000     -1.216125000
  6        0.673970000     -0.073919000      2.351294000
  6       -0.018009000     -1.071471000      3.056330000
  6        0.546061000     -1.732022000      4.146135000
  1       -0.022769000     -2.492982000      4.675770000
  6        1.842541000     -1.424886000      4.550211000
  1        2.292979000     -1.945253000      5.391796000
  6        2.557123000     -0.440853000      3.868974000
  1        3.568414000     -0.190398000      4.180971000
  6        1.972281000      0.228614000      2.798353000
  1        2.532861000      1.010696000      2.290176000
  6        0.050612000      2.297500000      1.192419000
  6        0.124217000      2.973730000      2.421299000
  6        0.088906000      4.366142000      2.500480000
  1        0.140980000      4.853933000      3.471230000
  6        0.003638000      5.130850000      1.341866000
  1       -0.014132000      6.216356000      1.398614000
  6       -0.061420000      4.487840000      0.104894000
  1       -0.130913000      5.074472000     -0.808803000
  6       -0.054321000      3.098898000      0.039377000
  1       -0.124201000      2.606961000     -0.928572000
  6        3.024220000      0.478155000     -1.994051000
  6        3.558760000     -0.280294000     -3.042894000
  1        3.465071000     -1.361702000     -3.030017000
  6        4.180711000      0.350303000     -4.115882000
  1        4.582396000     -0.243412000     -4.931880000
  6        4.283080000      1.738611000     -4.145262000
  6        3.744427000      2.500342000     -3.108473000
  1        3.817903000      3.583644000     -3.133768000
  6        3.108072000      1.876283000     -2.044392000
  1        2.662715000      2.453015000     -1.238893000
  6        2.599078000     -1.519567000     -0.415312000
  6        3.889472000     -2.058145000     -0.515951000
  6        1.576382000     -2.281809000      0.162566000
  6        4.147562000     -3.342971000     -0.052690000
  1        4.695287000     -1.458912000     -0.928542000
  6        1.835479000     -3.572746000      0.604739000
  1        0.588061000     -1.838798000      0.260741000
  6        3.119401000     -4.104005000      0.499764000
  1        5.153156000     -3.748347000     -0.115869000
  1        1.039263000     -4.157139000      1.056400000
  1        3.323189000     -5.108153000      0.861343000
  1        4.776642000      2.228748000     -4.979869000
  1       -1.025468000     -1.327539000      2.731649000
  1        0.212481000      2.394431000      3.337427000
  6       -2.724680000     -3.056981000     -1.520503000
  1       -2.449792000     -3.335854000     -2.541437000
  1       -1.831921000     -2.742553000     -0.978175000
  1       -3.173227000     -3.917367000     -1.016366000
  6       -4.682155000      1.366256000     -0.794307000
  1       -3.772125000      1.682565000     -0.281854000
  1       -4.852537000      2.009180000     -1.661904000
  1       -5.530367000      1.445348000     -0.109106000
63
Coord_Ph2CO
  79      -1.371868000     -0.200949000     -0.331788000
  5        0.305065000     -0.071923000      1.097640000
  6        2.412114000      0.551026000     -0.346516000
  8        1.361465000      0.673900000      0.363800000
  6       -3.123307000     -0.173089000     -1.456241000
  7       -3.396130000     -0.767711000     -2.642514000
  6       -4.689520000     -0.511530000     -3.046017000
  1       -5.098921000     -0.896761000     -3.967012000
  6       -5.245087000      0.266479000     -2.085134000
  1       -6.233853000      0.691086000     -2.005646000
  7       -4.274546000      0.461278000     -1.125878000
  6        0.772946000     -1.445418000      1.779111000
  6       -0.111747000     -2.517855000      1.982384000
  6        0.270787000     -3.675162000      2.657017000
  1       -0.444056000     -4.483018000      2.796365000
  6        1.567944000     -3.800475000      3.147988000
  1        1.874225000     -4.703650000      3.669442000
  6        2.468743000     -2.754566000      2.962159000
  1        3.484196000     -2.837794000      3.342380000
  6        2.071527000     -1.601090000      2.291669000
  1        2.794830000     -0.797184000      2.166634000
  6       -0.453434000      0.983520000      2.053142000
  6       -1.133663000      0.568365000      3.214176000
  6       -1.842679000      1.462479000      4.012175000
  1       -2.348197000      1.101490000      4.905291000
  6       -1.893762000      2.815934000      3.684193000
  1       -2.441234000      3.516002000      4.309864000
  6       -1.223990000      3.258653000      2.543781000
  1       -1.248124000      4.312602000      2.274229000
  6       -0.528004000      2.357537000      1.743965000
  1       -0.032065000      2.718277000      0.845230000
  6        3.032178000      1.825639000     -0.739491000
  6        3.707783000      1.984632000     -1.961000000
  1        3.786469000      1.144588000     -2.643672000
  6        4.241932000      3.216951000     -2.317017000
  1        4.750988000      3.326049000     -3.270461000
  6        4.114670000      4.311141000     -1.464013000
  6        3.436809000      4.168261000     -0.254025000
  1        3.333456000      5.017280000      0.415608000
  6        2.896558000      2.941215000      0.105186000
  1        2.370632000      2.823630000      1.047392000
  6        2.914385000     -0.733137000     -0.826866000
  6        4.281329000     -0.914485000     -1.114339000
  6        2.034812000     -1.811956000     -1.021221000
  6        4.746236000     -2.130694000     -1.591157000
  1        4.978991000     -0.102578000     -0.934818000
  6        2.504220000     -3.016242000     -1.531740000
  1        0.983974000     -1.691300000     -0.774928000
  6        3.857591000     -3.184379000     -1.810296000
  1        5.806617000     -2.262347000     -1.786441000
  1        1.810782000     -3.838628000     -1.683122000
  1        4.224908000     -4.137724000     -2.179739000
  1        4.538233000      5.271914000     -1.742340000
  1       -1.126267000     -2.436018000      1.594110000
  1       -1.092254000     -0.479760000      3.501100000
  6       -2.444891000     -1.567749000     -3.386475000
  1       -2.265403000     -1.126911000     -4.370660000
  1       -1.512537000     -1.584857000     -2.820086000
  1       -2.818129000     -2.588386000     -3.505868000
  6       -4.461902000      1.244316000      0.081907000
  1       -3.525816000      1.244743000      0.643089000
  1       -4.728074000      2.272667000     -0.175258000
  1       -5.251548000      0.805074000      0.696900000
63
TS-add_Ph2CO
  79      -0.557481000      0.078977000     -0.797817000
  5        1.431726000      0.613704000     -0.202655000
  6        0.518206000     -0.249322000      1.912642000
  8        1.547921000      0.443126000      1.713085000
  6       -2.485187000     -0.330411000     -1.579229000
  7       -3.694774000      0.021088000     -1.077648000
  6       -4.723123000     -0.412472000     -1.887717000
  1       -5.761402000     -0.227752000     -1.659257000
  6       -4.145839000     -1.055005000     -2.931952000
  1       -4.582201000     -1.538886000     -3.792074000
  7       -2.784217000     -0.993170000     -2.723968000
  6        1.689977000      2.188778000     -0.310878000
  6        1.467140000      2.795465000     -1.562802000
  6        1.734817000      4.141106000     -1.790063000
  1        1.553886000      4.569529000     -2.773239000
  6        2.223068000      4.942201000     -0.758851000
  1        2.423447000      5.996950000     -0.928183000
  6        2.449410000      4.371750000      0.489830000
  1        2.834876000      4.981965000      1.303696000
  6        2.193499000      3.017711000      0.705251000
  1        2.380151000      2.589493000      1.685855000
  6        2.639518000     -0.349508000     -0.607897000
  6        3.967870000      0.017390000     -0.327130000
  6        5.042462000     -0.797087000     -0.668520000
  1        6.057846000     -0.483291000     -0.437521000
  6        4.819899000     -2.012279000     -1.316265000
  1        5.658210000     -2.648380000     -1.589787000
  6        3.517159000     -2.400222000     -1.613912000
  1        3.332221000     -3.345776000     -2.118521000
  6        2.449119000     -1.577178000     -1.259779000
  1        1.429904000     -1.890385000     -1.479322000
  6        0.609077000     -1.730355000      1.825958000
  6       -0.495229000     -2.563175000      1.590947000
  1       -1.470638000     -2.123056000      1.408581000
  6       -0.333793000     -3.940742000      1.536621000
  1       -1.191732000     -4.578017000      1.341614000
  6        0.929050000     -4.505391000      1.722326000
  6        2.031268000     -3.685413000      1.944950000
  1        3.018396000     -4.119398000      2.072332000
  6        1.874834000     -2.304663000      1.988703000
  1        2.724692000     -1.647170000      2.137191000
  6       -0.671290000      0.411759000      2.526578000
  6       -1.555121000     -0.261982000      3.379010000
  6       -0.832510000      1.792735000      2.331693000
  6       -2.600012000      0.423659000      3.994869000
  1       -1.408915000     -1.315964000      3.589274000
  6       -1.881522000      2.469101000      2.937422000
  1       -0.128485000      2.313117000      1.689444000
  6       -2.772019000      1.785805000      3.768814000
  1       -3.270534000     -0.107663000      4.664409000
  1       -2.001342000      3.535644000      2.769427000
  1       -3.585969000      2.319765000      4.251705000
  1        1.051808000     -5.584253000      1.683112000
  1        1.074847000      2.187431000     -2.376301000
  1        4.155322000      0.967973000      0.167462000
  6       -3.880393000      0.763292000      0.153503000
  1       -4.404334000      0.153540000      0.894364000
  1       -2.898111000      1.033016000      0.542430000
  1       -4.453781000      1.673657000     -0.039793000
  6       -1.793248000     -1.557718000     -3.618282000
  1       -0.806153000     -1.323719000     -3.216587000
  1       -1.911878000     -2.642746000     -3.682358000
  1       -1.890726000     -1.120760000     -4.615590000
63
8'
  79       1.130195000     -0.352266000     -0.347315000
  5       -1.822000000      1.173858000      0.233244000
  6       -0.770909000     -1.152448000      0.070121000
  8       -1.824408000     -0.162829000      0.037444000
  6        2.979293000      0.428141000     -0.721239000
  7        3.321760000      1.323426000     -1.677773000
  6        4.654438000      1.662796000     -1.589805000
  1        5.120093000      2.364097000     -2.264485000
  6        5.166094000      0.955449000     -0.553281000
  1        6.165996000      0.915752000     -0.150220000
  7        4.128478000      0.208655000     -0.037709000
  6       -3.191005000      1.876495000     -0.109029000
  6       -3.529162000      3.144224000      0.389566000
  6       -4.751869000      3.739935000      0.090594000
  1       -4.994687000      4.718708000      0.496082000
  6       -5.662715000      3.079527000     -0.729653000
  1       -6.615992000      3.543315000     -0.969975000
  6       -5.349181000      1.820674000     -1.240787000
  1       -6.057807000      1.303527000     -1.882584000
  6       -4.131763000      1.227267000     -0.926590000
  1       -3.888667000      0.243249000     -1.319137000
  6       -0.596663000      2.031891000      0.745354000
  6        0.159346000      1.696893000      1.882373000
  6        1.205520000      2.505642000      2.320164000
  1        1.760379000      2.232984000      3.214404000
  6        1.542022000      3.659820000      1.615423000
  1        2.359519000      4.290079000      1.956154000
  6        0.809774000      4.012970000      0.484098000
  1        1.052348000      4.922886000     -0.059722000
  6       -0.255773000      3.216209000      0.069988000
  1       -0.841576000      3.519598000     -0.795137000
  6       -0.743292000     -1.783350000      1.456054000
  6        0.147825000     -2.835911000      1.722168000
  1        0.795727000     -3.190137000      0.923761000
  6        0.207722000     -3.431364000      2.974736000
  1        0.905875000     -4.246523000      3.148304000
  6       -0.623720000     -2.992283000      4.006050000
  6       -1.521326000     -1.962388000      3.753798000
  1       -2.188058000     -1.616569000      4.539794000
  6       -1.585302000     -1.368152000      2.492542000
  1       -2.309778000     -0.581571000      2.308661000
  6       -1.226013000     -2.223253000     -0.924098000
  6       -0.334408000     -2.903819000     -1.756442000
  6       -2.579919000     -2.582997000     -0.980546000
  6       -0.773243000     -3.913265000     -2.612965000
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  6       -3.023295000     -3.578702000     -1.842742000
  1       -3.285264000     -2.068168000     -0.335325000
  6       -2.120356000     -4.252497000     -2.663913000
  1       -0.057229000     -4.424818000     -3.251234000
  1       -4.079126000     -3.836258000     -1.869594000
  1       -2.466260000     -5.031619000     -3.337720000
  1       -0.575194000     -3.454735000      4.987784000
  1       -2.824086000      3.669204000      1.029768000
  1       -0.084146000      0.795995000      2.439942000
  6        2.387805000      1.895112000     -2.628111000
  1        1.507633000      1.252351000     -2.668459000
  1        2.082531000      2.894578000     -2.307745000
  1        2.851889000      1.944895000     -3.615764000
  6        4.246270000     -0.683772000      1.097943000
  1        3.277445000     -1.159740000      1.255638000
  1        5.001426000     -1.449225000      0.900739000
  1        4.520807000     -0.121440000      1.994273000
14
ArCOCl
  6        1.748046000      0.547091000      0.000031000
  6        0.305669000      0.236669000      0.000001000
  6       -0.563524000      1.337888000     -0.000107000
  1       -0.140553000      2.336884000     -0.000164000
  6       -1.935453000      1.149809000     -0.000144000
  1       -2.627733000      1.984473000     -0.000229000
  6       -2.426657000     -0.150792000     -0.000069000
  6       -1.590361000     -1.259716000      0.000042000
  1       -2.021114000     -2.254759000      0.000098000
  6       -0.217462000     -1.060601000      0.000077000
  1        0.452546000     -1.912652000      0.000163000
  9       -3.746329000     -0.339973000     -0.000101000
  8        2.224729000      1.640267000     -0.000046000
  17       2.843202000     -0.883436000      0.000142000
53
TS-coord_ArCOCl
  5       -0.899601000     -1.171188000     -0.164728000
  79      -0.568482000      0.940033000     -0.220259000
  6       -0.467663000      3.047972000     -0.274599000
  7       -1.492253000      3.913154000     -0.076922000
  6       -1.078370000      5.222058000     -0.201475000
  1       -1.748831000      6.058655000     -0.079454000
  6        0.246624000      5.182025000     -0.484431000
  1        0.956285000      5.976520000     -0.656179000
  7        0.597099000      3.848890000     -0.524058000
  6       -2.365173000     -1.495164000      0.381040000
  6       -3.345213000     -2.003808000     -0.487924000
  6       -4.660058000     -2.209953000     -0.074932000
  1       -5.391898000     -2.602637000     -0.777168000
  6       -5.033065000     -1.933874000      1.237304000
  1       -6.054839000     -2.103769000      1.566925000
  6       -4.077854000     -1.441586000      2.126337000
  1       -4.353752000     -1.228457000      3.156752000
  6       -2.774318000     -1.215276000      1.697682000
  1       -2.045589000     -0.819588000      2.402319000
  6       -0.387566000     -2.116989000     -1.352507000
  6       -0.199314000     -1.624799000     -2.654479000
  6        0.185915000     -2.453288000     -3.707785000
  1        0.313104000     -2.039566000     -4.705498000
  6        0.417815000     -3.806803000     -3.480342000
  1        0.729780000     -4.455059000     -4.295113000
  6        0.242387000     -4.324248000     -2.198010000
  1        0.413884000     -5.381671000     -2.011125000
  6       -0.166350000     -3.492474000     -1.159738000
  1       -0.325791000     -3.919116000     -0.171487000
  1       -3.067425000     -2.248406000     -1.510841000
  1       -0.360763000     -0.563342000     -2.835552000
  6       -2.852105000      3.507681000      0.223107000
  1       -3.526639000      3.815703000     -0.580134000
  1       -2.869358000      2.420206000      0.311833000
  1       -3.178724000      3.954036000      1.165850000
  6        1.932834000      3.358128000     -0.794523000
  1        2.635420000      3.737222000     -0.047466000
  1        1.904302000      2.268646000     -0.744819000
  1        2.258426000      3.669473000     -1.790869000
  6        1.179529000     -1.589310000      1.803573000
  6        2.444939000     -1.161533000      1.228570000
  6        2.481669000     -0.918024000     -0.157078000
  1        1.604026000     -1.115312000     -0.761393000
  6        3.649662000     -0.461955000     -0.754148000
  1        3.703721000     -0.287300000     -1.823319000
  6        4.767008000     -0.248228000      0.038477000
  6        4.761030000     -0.482262000      1.411362000
  1        5.661527000     -0.304364000      1.988604000
  6        3.598015000     -0.941287000      2.002517000
  1        3.575443000     -1.126038000      3.070237000
  9        5.891941000      0.191079000     -0.529659000
  8        0.107825000     -1.675162000      1.237445000
  17       1.173503000     -1.949839000      3.542248000
53
Coord_ArCOCl
  5       -0.089769000      1.386683000     -0.026623000
  79       1.010599000     -0.507835000     -0.101409000
  6        2.305116000     -2.141418000     -0.176588000
  7        2.017700000     -3.452683000     -0.358961000
  6        3.161585000     -4.222396000     -0.350335000
  1        3.142925000     -5.293476000     -0.479303000
  6        4.197484000     -3.369887000     -0.157043000
  1        5.258324000     -3.553268000     -0.085081000
  7        3.654121000     -2.107375000     -0.053567000
  6        1.116907000      2.364217000      0.383085000
  6        1.828842000      3.097909000     -0.583159000
  6        2.919263000      3.895719000     -0.245479000
  1        3.439334000      4.453126000     -1.021378000
  6        3.333776000      3.997178000      1.080372000
  1        4.179778000      4.624948000      1.347678000
  6        2.640019000      3.289591000      2.061545000
  1        2.943264000      3.365931000      3.103440000
  6        1.560165000      2.484639000      1.714471000
  1        1.036825000      1.935831000      2.494714000
  6       -0.923851000      1.767663000     -1.340489000
  6       -0.425840000      1.497793000     -2.627579000
  6       -1.104259000      1.890099000     -3.778528000
  1       -0.684829000      1.666814000     -4.756718000
  6       -2.322473000      2.558583000     -3.678900000
  1       -2.859971000      2.859164000     -4.574293000
  6       -2.844231000      2.834658000     -2.417936000
  1       -3.793102000      3.357446000     -2.324553000
  6       -2.151585000      2.446762000     -1.273543000
  1       -2.577797000      2.687855000     -0.301252000
  1        1.509072000      3.053880000     -1.621665000
  1        0.515886000      0.959250000     -2.720949000
  6        0.677659000     -3.973841000     -0.538558000
  1        0.441820000     -4.692878000      0.250347000
  1       -0.016817000     -3.134196000     -0.483614000
  1        0.586802000     -4.459346000     -1.513895000
  6        4.427246000     -0.898087000      0.160803000
  1        5.122301000     -0.742820000     -0.668335000
  1        3.737655000     -0.054273000      0.216497000
  1        4.985651000     -0.969865000      1.097559000
  6       -2.000021000      0.746370000      1.714810000
  6       -2.926751000     -0.178905000      1.114936000
  6       -2.663484000     -0.661718000     -0.185598000
  1       -1.812139000     -0.286877000     -0.739709000
  6       -3.497464000     -1.611575000     -0.762883000
  1       -3.311834000     -1.985872000     -1.763929000
  6       -4.598645000     -2.061039000     -0.053933000
  6       -4.891312000     -1.599607000      1.228406000
  1       -5.765280000     -1.978922000      1.746437000
  6       -4.054429000     -0.667880000      1.809462000
  1       -4.266200000     -0.310650000      2.810629000
  9       -5.413394000     -2.960830000     -0.612710000
  8       -0.980760000      1.233487000      1.201856000
  17      -2.171677000      1.086753000      3.431471000
53
TS-add_ArCOCl
  5       -1.313999000      0.891912000     -0.071940000
  79      -0.084225000     -0.837404000     -0.262635000
  6        0.824757000     -2.674376000     -0.733113000
  7        0.293610000     -3.907296000     -0.553459000
  6        1.138946000     -4.889866000     -1.020857000
  1        0.895721000     -5.939721000     -0.967529000
  6        2.233617000     -4.257123000     -1.510286000
  1        3.129420000     -4.647782000     -1.967585000
  7        2.021043000     -2.907888000     -1.324564000
  6       -1.012484000      2.182295000     -0.937897000
  6       -1.720685000      3.375545000     -0.705641000
  6       -1.482487000      4.522623000     -1.455064000
  1       -2.039742000      5.432999000     -1.248664000
  6       -0.534702000      4.502953000     -2.478723000
  1       -0.350930000      5.396661000     -3.069667000
  6        0.169811000      3.332048000     -2.742017000
  1        0.905942000      3.307504000     -3.541763000
  6       -0.065715000      2.193132000     -1.973621000
  1        0.492274000      1.280536000     -2.174480000
  6       -2.811974000      0.492360000      0.252061000
  6       -3.309714000      0.051077000      1.489462000
  6       -4.631979000     -0.355503000      1.637356000
  1       -4.988065000     -0.678093000      2.612980000
  6       -5.501423000     -0.346040000      0.547938000
  1       -6.534008000     -0.664142000      0.665084000
  6       -5.033599000      0.088381000     -0.688858000
  1       -5.701628000      0.115011000     -1.546481000
  6       -3.712542000      0.506484000     -0.829715000
  1       -3.370385000      0.858915000     -1.800510000
  1       -2.466536000      3.395866000      0.085117000
  1       -2.651541000      0.042733000      2.352149000
  6       -0.998937000     -4.157107000      0.056762000
  1       -1.640961000     -4.708150000     -0.634871000
  1       -0.877536000     -4.729488000      0.979919000
  1       -1.457934000     -3.194174000      0.285681000
  6        2.949923000     -1.867569000     -1.718572000
  1        3.094886000     -1.878164000     -2.802099000
  1        2.527038000     -0.908116000     -1.418104000
  1        3.912420000     -2.010229000     -1.220618000
  6        0.136775000      0.941796000      1.827502000
  6        1.533281000      1.293833000      1.481132000
  6        2.625612000      0.444556000      1.698746000
  1        2.464061000     -0.534012000      2.136520000
  6        3.907135000      0.850464000      1.358208000
  1        4.769140000      0.213375000      1.525219000
  6        4.085285000      2.113566000      0.804987000
  6        3.023943000      2.981144000      0.592140000
  1        3.207181000      3.962106000      0.167549000
  6        1.743956000      2.567555000      0.934701000
  1        0.893275000      3.221112000      0.779090000
  9        5.322191000      2.504529000      0.477740000
  8       -0.810938000      1.713156000      1.755716000
  17       0.003302000     -0.443087000      3.023055000
53
Adduct_ArCOCl
  5        2.001588000     -0.880789000      0.009087000
  79      -1.275901000      0.091842000     -0.476895000
  6       -3.095489000     -0.789240000     -0.249252000
  7       -4.040957000     -0.949387000     -1.207626000
  6       -5.149552000     -1.596236000     -0.707305000
  1       -6.013839000     -1.818312000     -1.313599000
  6       -4.893523000     -1.848374000      0.599705000
  1       -5.490540000     -2.334311000      1.355544000
  7       -3.636640000     -1.347543000      0.858771000
  6        1.273174000     -1.186462000      1.373372000
  6        0.956276000     -0.176520000      2.298417000
  6        0.414354000     -0.480205000      3.545421000
  1        0.201870000      0.318940000      4.250782000
  6        0.151121000     -1.804923000      3.890293000
  1       -0.265069000     -2.043184000      4.865921000
  6        0.435433000     -2.822831000      2.982050000
  1        0.236838000     -3.858980000      3.244161000
  6        1.001027000     -2.513890000      1.747179000
  1        1.245549000     -3.319049000      1.058499000
  6        3.230519000     -1.732147000     -0.472650000
  6        3.637377000     -1.668009000     -1.816868000
  6        4.721826000     -2.404498000     -2.278953000
  1        5.014301000     -2.345638000     -3.324008000
  6        5.438194000     -3.215074000     -1.399209000
  1        6.289860000     -3.787799000     -1.757231000
  6        5.064004000     -3.284979000     -0.059793000
  1        5.626426000     -3.907971000      0.630625000
  6        3.969496000     -2.553651000      0.393442000
  1        3.689808000     -2.611241000      1.442485000
  1        1.155383000      0.861606000      2.047421000
  1        3.086143000     -1.024177000     -2.497320000
  6       -3.904540000     -0.502479000     -2.581211000
  1       -3.968161000     -1.354888000     -3.262282000
  1       -4.690074000      0.218210000     -2.822333000
  1       -2.929404000     -0.025276000     -2.690069000
  6       -2.971880000     -1.420484000      2.145561000
  1       -2.793378000     -2.462152000      2.421905000
  1       -2.012741000     -0.908047000      2.067893000
  1       -3.584027000     -0.936074000      2.910709000
  6        0.558945000      0.984976000     -0.863115000
  6        0.896672000      2.290729000     -0.184098000
  6       -0.122096000      3.169704000      0.198000000
  1       -1.155387000      2.891707000      0.005001000
  6        0.164499000      4.379800000      0.818228000
  1       -0.620105000      5.066353000      1.118768000
  6        1.490875000      4.705352000      1.062849000
  6        2.527376000      3.860367000      0.697992000
  1        3.552584000      4.150686000      0.903064000
  6        2.222815000      2.657692000      0.068458000
  1        3.023535000      1.991711000     -0.235751000
  9        1.775934000      5.865887000      1.674164000
  8        1.677389000      0.133311000     -0.838515000
  17       0.436935000      1.430214000     -2.703493000
53
TS-Cl-mig_ArCOCl
  5        1.639963000      1.445776000     -0.421321000
  79      -0.987736000     -0.522896000      0.118929000
  6       -2.954466000     -0.209103000      0.560570000
  7       -3.908488000      0.349311000     -0.224247000
  6       -5.112675000      0.428414000      0.439655000
  1       -5.995975000      0.853483000     -0.010455000
  6       -4.907778000     -0.099341000      1.671549000
  1       -5.580461000     -0.232629000      2.504216000
  7       -3.585530000     -0.477102000      1.727792000
  6        2.705137000      2.212024000      0.401082000
  6        3.079446000      3.520886000      0.050484000
  6        4.074789000      4.196293000      0.749169000
  1        4.358436000      5.203720000      0.457462000
  6        4.703859000      3.576233000      1.825887000
  1        5.476554000      4.103471000      2.379544000
  6        4.340611000      2.282211000      2.198113000
  1        4.820904000      1.806305000      3.048367000
  6        3.358007000      1.603702000      1.488682000
  1        3.045754000      0.611681000      1.801779000
  6        0.562713000      2.119865000     -1.323468000
  6       -0.069384000      3.308657000     -0.921775000
  6       -0.988951000      3.948645000     -1.747820000
  1       -1.473576000      4.862413000     -1.414964000
  6       -1.273068000      3.426025000     -3.008241000
  1       -1.972938000      3.937376000     -3.664255000
  6       -0.652692000      2.250895000     -3.430987000
  1       -0.867864000      1.844969000     -4.415753000
  6        0.243490000      1.599776000     -2.589838000
  1        0.717763000      0.681526000     -2.926707000
  1        2.595329000      4.007342000     -0.792610000
  1        0.156978000      3.723165000      0.056795000
  6       -3.678576000      0.841395000     -1.566943000
  1       -2.688397000      0.507833000     -1.880786000
  1       -4.438474000      0.442600000     -2.244221000
  1       -3.703960000      1.933937000     -1.584933000
  6       -2.957052000     -1.103352000      2.880603000
  1       -3.081400000     -2.189082000      2.835846000
  1       -1.891221000     -0.845430000      2.891540000
  1       -3.429585000     -0.721693000      3.787642000
  6        0.915700000     -0.888893000     -0.442700000
  6        1.490704000     -2.220447000     -0.610701000
  6        0.628313000     -3.326465000     -0.678621000
  1       -0.441982000     -3.149342000     -0.607841000
  6        1.127604000     -4.608914000     -0.840633000
  1        0.479625000     -5.476569000     -0.897123000
  6        2.504068000     -4.773041000     -0.934207000
  6        3.392016000     -3.702636000     -0.868329000
  1        4.458138000     -3.890010000     -0.937197000
  6        2.879723000     -2.428177000     -0.704876000
  1        3.545331000     -1.574646000     -0.633021000
  9        2.995656000     -6.002598000     -1.093757000
  8        1.836308000      0.043305000     -0.510611000
  17       0.357642000      0.028415000      2.516579000
53
9'
  5        1.570186000     -1.332191000     -0.318953000
  79      -1.171655000      0.494979000     -0.236992000
  6       -3.118422000     -0.106797000     -0.378493000
  7       -4.145386000      0.165772000      0.460754000
  6       -5.305332000     -0.445485000      0.038371000
  1       -6.235646000     -0.359228000      0.577542000
  6       -4.995359000     -1.116566000     -1.097894000
  1       -5.604911000     -1.724870000     -1.747630000
  7       -3.656178000     -0.900169000     -1.333063000
  6        3.066425000     -1.909479000     -0.288354000
  6        3.421550000     -3.020060000      0.486071000
  6        4.725431000     -3.513972000      0.501950000
  1        4.969631000     -4.379903000      1.112604000
  6        5.713728000     -2.897936000     -0.258963000
  1        6.732107000     -3.278047000     -0.247497000
  6        5.386256000     -1.789424000     -1.038546000
  1        6.150577000     -1.303465000     -1.640451000
  6        4.080939000     -1.309326000     -1.050658000
  1        3.835579000     -0.452983000     -1.675719000
  6        0.580019000     -1.891782000      0.820292000
  6       -0.341966000     -2.923453000      0.590543000
  6       -1.136954000     -3.439117000      1.613192000
  1       -1.836006000     -4.244936000      1.401198000
  6       -1.031228000     -2.932063000      2.905912000
  1       -1.646433000     -3.334585000      3.706657000
  6       -0.112717000     -1.916811000      3.166555000
  1       -0.006283000     -1.524363000      4.175087000
  6        0.682010000     -1.414941000      2.138838000
  1        1.406058000     -0.635726000      2.368336000
  1        2.661950000     -3.508364000      1.092064000
  1       -0.432363000     -3.327370000     -0.414695000
  6       -4.032411000      0.958853000      1.668477000
  1       -3.009020000      1.329549000      1.733704000
  1       -4.726909000      1.802170000      1.632571000
  1       -4.246320000      0.343456000      2.545899000
  6       -2.926007000     -1.440677000     -2.467214000
  1       -3.167464000     -0.881684000     -3.375230000
  1       -1.854407000     -1.370439000     -2.269161000
  1       -3.194569000     -2.490456000     -2.602235000
  6        0.781209000      1.051253000     -0.111628000
  6        1.244543000      2.437945000      0.055479000
  6        0.310773000      3.482374000      0.083228000
  1       -0.743419000      3.238540000     -0.025138000
  6        0.718846000      4.799810000      0.236812000
  1        0.013958000      5.623723000      0.257241000
  6        2.077218000      5.056597000      0.365765000
  6        3.034637000      4.045821000      0.343403000
  1        4.083260000      4.302949000      0.448083000
  6        2.612524000      2.737407000      0.185778000
  1        3.329040000      1.922374000      0.160680000
  9        2.481826000      6.319522000      0.516921000
  8        1.731905000      0.210043000     -0.167144000
  17       0.825669000     -1.565709000     -2.068191000
11
MeN=C=NMe
  6        0.000003000      0.306417000     -0.000012000
  7       -1.159680000      0.394928000     -0.375572000
  7        1.159674000      0.394904000      0.375596000
  6        2.296149000     -0.347184000     -0.117291000
  1        3.049047000      0.354333000     -0.489845000
  1        2.750905000     -0.905369000      0.707100000
  1        2.046659000     -1.049475000     -0.920865000
  6       -2.296148000     -0.347191000      0.117284000
  1       -3.049114000      0.354304000      0.489742000
  1       -2.750814000     -0.905455000     -0.707103000
  1       -2.046670000     -1.049418000      0.920918000
50
TS-coord_CDI
  5        1.012803000     -0.298141000     -0.375883000
  79      -1.063622000     -0.051255000     -0.161305000
  6       -3.163700000      0.236467000     -0.005070000
  7       -4.096167000     -0.604586000      0.507075000
  6       -5.364397000     -0.070180000      0.419996000
  1       -6.241687000     -0.589370000      0.773808000
  6       -5.228832000      1.144598000     -0.165711000
  1       -5.965223000      1.890474000     -0.422156000
  7       -3.883079000      1.310045000     -0.415421000
  6        1.891253000      0.939493000     -0.849002000
  6        1.576263000      2.253198000     -0.451392000
  6        2.324162000      3.351219000     -0.864496000
  1        2.058136000      4.349753000     -0.525338000
  6        3.403834000      3.172184000     -1.730031000
  1        3.981468000      4.028033000     -2.070590000
  6        3.724992000      1.889441000     -2.165515000
  1        4.557183000      1.740486000     -2.849524000
  6        2.985447000      0.794779000     -1.721337000
  1        3.257222000     -0.200027000     -2.065514000
  6        1.655259000     -1.748037000     -0.509827000
  6        0.903670000     -2.817059000     -1.026737000
  6        1.442759000     -4.091901000     -1.187873000
  1        0.834190000     -4.891275000     -1.604141000
  6        2.755401000     -4.346664000     -0.800113000
  1        3.176307000     -5.343112000     -0.907864000
  6        3.525129000     -3.312341000     -0.269855000
  1        4.551508000     -3.501280000      0.036224000
  6        2.984203000     -2.035792000     -0.144142000
  1        3.601819000     -1.235564000      0.258466000
  1        0.722583000      2.401667000      0.207162000
  1       -0.130891000     -2.628776000     -1.307912000
  6       -3.788548000     -1.902664000      1.071274000
  1       -4.332045000     -2.687036000      0.537729000
  1       -2.715409000     -2.065971000      0.961036000
  1       -4.055183000     -1.931805000      2.131398000
  6       -3.302209000      2.481140000     -1.041406000
  1       -3.477533000      3.368019000     -0.426496000
  1       -2.228645000      2.311197000     -1.136775000
  1       -3.734680000      2.633805000     -2.033730000
  6        2.196310000      0.871224000      2.329138000
  7        2.689927000      1.949367000      2.610225000
  7        1.569370000     -0.111932000      1.949054000
  6        1.183555000     -1.261293000      2.736934000
  1        0.102973000     -1.396723000      2.633559000
  1        1.670353000     -2.151802000      2.329467000
  1        1.439411000     -1.154602000      3.796088000
  6        4.070147000      2.347900000      2.459650000
  1        4.163211000      2.938763000      1.541985000
  1        4.357138000      2.980388000      3.303505000
  1        4.761415000      1.500061000      2.398708000
50
Coord_CDI
  5        1.126214000     -0.217576000      0.143029000
  79      -1.027025000     -0.043991000      0.169924000
  6       -3.129665000      0.176586000      0.031996000
  7       -4.092457000     -0.756627000      0.236221000
  6       -5.354012000     -0.238826000      0.029267000
  1       -6.251650000     -0.827227000      0.141026000
  6       -5.182934000      1.060504000     -0.316152000
  1       -5.902646000      1.825449000     -0.563831000
  7       -3.823294000      1.291317000     -0.308690000
  6        1.756056000      1.021446000     -0.692208000
  6        1.444452000      2.358151000     -0.371313000
  6        1.972323000      3.437305000     -1.072773000
  1        1.708830000      4.453299000     -0.785970000
  6        2.826127000      3.216531000     -2.153518000
  1        3.231117000      4.054226000     -2.715828000
  6        3.146679000      1.908465000     -2.504567000
  1        3.810876000      1.719642000     -3.345299000
  6        2.627670000      0.836586000     -1.778682000
  1        2.902357000     -0.176102000     -2.064420000
  6        1.665111000     -1.664001000     -0.346922000
  6        1.056511000     -2.304961000     -1.442626000
  6        1.514672000     -3.518327000     -1.946281000
  1        1.015017000     -3.972923000     -2.799022000
  6        2.603459000     -4.158655000     -1.355223000
  1        2.956917000     -5.113135000     -1.736521000
  6        3.230256000     -3.554562000     -0.270693000
  1        4.086010000     -4.034539000      0.199614000
  6        2.770163000     -2.328504000      0.210310000
  1        3.303040000     -1.875615000      1.046864000
  1        0.759090000      2.547603000      0.454942000
  1        0.195056000     -1.826304000     -1.906122000
  6       -3.817470000     -2.127870000      0.613344000
  1       -4.204613000     -2.815644000     -0.143332000
  1       -2.734336000     -2.240590000      0.684428000
  1       -4.274099000     -2.356731000      1.580347000
  6       -3.204027000      2.561206000     -0.631248000
  1       -3.521569000      3.330721000      0.077866000
  1       -2.122340000      2.431158000     -0.568354000
  1       -3.472836000      2.867312000     -1.645734000
  6        2.580635000      0.747230000      1.992729000
  7        3.324551000      1.664440000      2.229531000
  7        1.661190000     -0.055675000      1.711035000
  6        1.107485000     -0.923803000      2.752844000
  1        0.056291000     -0.655790000      2.880989000
  1        1.169231000     -1.955116000      2.399626000
  1        1.653984000     -0.814779000      3.693286000
  6        4.762540000      1.757700000      2.163959000
  1        5.016807000      2.390431000      1.309428000
  1        5.128551000      2.245944000      3.069869000
  1        5.248689000      0.784512000      2.046893000
50
TS-add_CDI
  5        1.325909000      0.028751000     -0.209770000
  79      -0.774998000      0.046738000     -0.330783000
  6       -2.889957000      0.085470000     -0.487773000
  7       -3.775593000     -0.831866000     -0.025814000
  6       -5.071646000     -0.494024000     -0.354594000
  1       -5.920142000     -1.100105000     -0.076777000
  6       -5.002391000      0.673251000     -1.040347000
  1       -5.778914000      1.283667000     -1.474869000
  7       -3.666357000      1.007632000     -1.108014000
  6        2.050895000      1.439469000     -0.089092000
  6        1.824280000      2.345092000      0.964104000
  6        2.412280000      3.604995000      0.995935000
  1        2.223037000      4.269932000      1.835778000
  6        3.229026000      4.024977000     -0.053641000
  1        3.680985000      5.013258000     -0.037814000
  6        3.453809000      3.163090000     -1.122451000
  1        4.084917000      3.476751000     -1.950781000
  6        2.885260000      1.890145000     -1.129320000
  1        3.086575000      1.229096000     -1.969456000
  6        2.185432000     -1.209023000     -0.723706000
  6        1.561335000     -2.360827000     -1.234755000
  6        2.287745000     -3.461061000     -1.682447000
  1        1.770188000     -4.332485000     -2.076347000
  6        3.679337000     -3.444977000     -1.625254000
  1        4.252159000     -4.301630000     -1.971655000
  6        4.332357000     -2.320914000     -1.124103000
  1        5.418739000     -2.298309000     -1.079749000
  6        3.593146000     -1.224500000     -0.686983000
  1        4.119386000     -0.349170000     -0.312284000
  1        1.165176000      2.045819000      1.776165000
  1        0.473929000     -2.375231000     -1.276490000
  6       -3.396514000     -2.032183000      0.694344000
  1       -3.563098000     -2.918400000      0.075561000
  1       -2.336587000     -1.961221000      0.945665000
  1       -3.982319000     -2.117547000      1.613312000
  6       -3.145913000      2.192723000     -1.760208000
  1       -3.572011000      3.092508000     -1.308514000
  1       -2.062810000      2.197557000     -1.628142000
  1       -3.381077000      2.174101000     -2.827738000
  6        0.526017000     -0.849933000      2.631971000
  7       -0.548789000     -1.197971000      3.098017000
  7        1.572752000     -0.589605000      2.051697000
  6        2.906808000     -0.615516000      2.612855000
  1        3.509255000     -1.324136000      2.038074000
  1        3.351356000      0.377366000      2.496533000
  1        2.917120000     -0.900158000      3.669746000
  6       -1.516669000     -0.315717000      3.714870000
  1       -2.270799000     -0.034006000      2.971288000
  1       -2.020069000     -0.846345000      4.526776000
  1       -1.071594000      0.602060000      4.114822000
50
Adduct_1_CDI
  5       -2.128797000     -0.214321000     -0.311840000
  79       1.167492000     -0.644208000     -0.176198000
  6        2.665397000      0.368801000      0.791473000
  7        3.449910000     -0.096485000      1.795642000
  6        4.356164000      0.857469000      2.205111000
  1        5.068979000      0.679354000      2.995117000
  6        4.136648000      1.952222000      1.437262000
  1        4.620910000      2.916203000      1.426308000
  7        3.103679000      1.633229000      0.583175000
  6       -1.426283000      1.108287000     -0.822663000
  6       -0.911597000      1.191717000     -2.129834000
  6       -0.468290000      2.399413000     -2.664491000
  1       -0.098673000      2.436160000     -3.686145000
  6       -0.510622000      3.561214000     -1.894560000
  1       -0.174550000      4.506875000     -2.312763000
  6       -1.001462000      3.504954000     -0.591287000
  1       -1.046813000      4.407761000      0.013006000
  6       -1.464182000      2.297464000     -0.073370000
  1       -1.882803000      2.275343000      0.929831000
  6       -3.453785000     -0.037058000      0.532420000
  6       -3.682197000     -0.807678000      1.685676000
  6       -4.810091000     -0.619110000      2.478619000
  1       -4.954266000     -1.222727000      3.371039000
  6       -5.756970000      0.339643000      2.124323000
  1       -6.643886000      0.483700000      2.735723000
  6       -5.558294000      1.114660000      0.984512000
  1       -6.292787000      1.864451000      0.701990000
  6       -4.414191000      0.935773000      0.211486000
  1       -4.261944000      1.561968000     -0.664509000
  1       -0.880189000      0.294312000     -2.741717000
  1       -2.954731000     -1.566866000      1.965131000
  6        3.348714000     -1.424646000      2.366886000
  1        3.081149000     -1.363047000      3.425074000
  1        2.569673000     -1.964214000      1.826485000
  1        4.298839000     -1.954573000      2.260176000
  6        2.552706000      2.536239000     -0.408159000
  1        3.332765000      2.843847000     -1.109683000
  1        1.761304000      2.016437000     -0.948305000
  1        2.124986000      3.416272000      0.077095000
  6       -0.307423000     -1.795002000     -1.039271000
  7       -0.155195000     -2.868779000     -1.720077000
  7       -1.657948000     -1.508753000     -0.654540000
  6       -2.565827000     -2.652582000     -0.729946000
  1       -2.204519000     -3.475631000     -0.104293000
  1       -3.563478000     -2.353913000     -0.411194000
  1       -2.600597000     -3.026310000     -1.755993000
  6        1.165705000     -3.279259000     -2.108125000
  1        1.961201000     -2.574517000     -1.807691000
  1        1.396823000     -4.260956000     -1.673933000
  1        1.206925000     -3.405483000     -3.197713000
50
Adduct_2_CDI
  5        2.517468000     -0.136079000     -0.201688000
  79      -1.620026000     -0.108002000     -0.373394000
  6       -3.462448000     -0.390409000      0.499682000
  7       -3.729366000     -0.749072000      1.779071000
  6       -5.086702000     -0.832508000      2.002765000
  1       -5.501586000     -1.103921000      2.960983000
  6       -5.691216000     -0.517809000      0.831472000
  1       -6.736121000     -0.461828000      0.568697000
  7       -4.683941000     -0.251997000     -0.070911000
  6        2.668640000      1.365670000      0.263009000
  6        1.637123000      2.062299000      0.914475000
  6        1.815503000      3.357425000      1.389133000
  1        0.999679000      3.867054000      1.896347000
  6        3.036835000      4.004714000      1.209346000
  1        3.176863000      5.020417000      1.570414000
  6        4.077075000      3.338040000      0.568658000
  1        5.034704000      3.832461000      0.426199000
  6        3.895406000      2.032319000      0.119363000
  1        4.724342000      1.516223000     -0.359018000
  6        3.756338000     -1.095372000      0.024418000
  6        4.210117000     -1.970762000     -0.976123000
  6        5.327465000     -2.779882000     -0.787846000
  1        5.662849000     -3.437616000     -1.585731000
  6        6.013790000     -2.747099000      0.423715000
  1        6.881734000     -3.382985000      0.577638000
  6        5.586664000     -1.887627000      1.433234000
  1        6.121612000     -1.851280000      2.378886000
  6        4.483572000     -1.064210000      1.225511000
  1        4.177748000     -0.375280000      2.009582000
  1        0.671962000      1.578161000      1.045973000
  1        3.682727000     -2.007544000     -1.926888000
  6       -2.717573000     -1.008589000      2.784778000
  1       -2.799857000     -2.036255000      3.147785000
  1       -1.739268000     -0.864464000      2.324738000
  1       -2.829572000     -0.314824000      3.621866000
  6       -4.902263000      0.126897000     -1.453187000
  1       -5.467531000      1.060973000     -1.504670000
  1       -3.927816000      0.267557000     -1.922508000
  1       -5.447770000     -0.660567000     -1.979472000
  6        0.241345000      0.197713000     -1.198034000
  7        0.599135000      1.071958000     -2.054354000
  7        1.305827000     -0.649172000     -0.724360000
  6        1.013534000     -2.066578000     -0.855075000
  1        1.760293000     -2.660486000     -0.327904000
  1        0.022800000     -2.283299000     -0.431916000
  1        0.992519000     -2.378058000     -1.907601000
  6       -0.355839000      2.038704000     -2.521137000
  1       -0.052666000      3.036656000     -2.179478000
  1       -0.349097000      2.063949000     -3.617264000
  1       -1.389636000      1.857851000     -2.175111000
50
TS-N-coord_CDI
  5        2.602464000     -0.077643000     -0.202339000
  79      -1.658030000     -0.185621000      0.162305000
  6       -3.692745000     -0.154463000     -0.143979000
  7       -4.491568000      0.931415000     -0.283189000
  6       -5.805958000      0.564607000     -0.476243000
  1       -6.596776000      1.286540000     -0.608157000
  6       -5.835457000     -0.790033000     -0.458261000
  1       -6.656981000     -1.480147000     -0.571449000
  7       -4.538006000     -1.208033000     -0.254664000
  6        2.890141000      1.473580000     -0.220704000
  6        3.998592000      2.035115000      0.433361000
  6        4.259615000      3.401931000      0.384168000
  1        5.119617000      3.809589000      0.909840000
  6        3.421354000      4.246633000     -0.339594000
  1        3.626769000      5.313077000     -0.386392000
  6        2.319262000      3.713484000     -1.005916000
  1        1.663413000      4.365304000     -1.578475000
  6        2.060886000      2.348080000     -0.941183000
  1        1.196588000      1.936019000     -1.457859000
  6        3.790869000     -1.111587000     -0.171445000
  6        5.050118000     -0.845641000     -0.732114000
  6        6.071022000     -1.792558000     -0.707237000
  1        7.033705000     -1.567564000     -1.159257000
  6        5.859990000     -3.025841000     -0.095642000
  1        6.657945000     -3.763503000     -0.066352000
  6        4.622949000     -3.310849000      0.480264000
  1        4.457074000     -4.269837000      0.964655000
  6        3.602130000     -2.367444000      0.429570000
  1        2.637448000     -2.590478000      0.879959000
  1        4.660862000      1.386953000      1.002340000
  1        5.227112000      0.119154000     -1.201592000
  6       -4.023988000      2.303210000     -0.234648000
  1       -4.500315000      2.836303000      0.592139000
  1       -2.944357000      2.287598000     -0.080273000
  1       -4.248015000      2.812130000     -1.175611000
  6       -4.130232000     -2.596454000     -0.168129000
  1       -4.367468000     -3.119348000     -1.098222000
  1       -3.052425000     -2.621697000     -0.003265000
  1       -4.635768000     -3.088105000      0.666972000
  6        0.367425000     -0.197653000      0.469552000
  7        1.023320000      0.145830000      1.535774000
  7        1.253650000     -0.567348000     -0.529940000
  6        0.933642000     -1.608678000     -1.475940000
  1        1.654717000     -1.603163000     -2.297153000
  1        0.939687000     -2.615750000     -1.033334000
  1       -0.064487000     -1.433148000     -1.898021000
  6        0.373931000      0.846764000      2.606429000
  1       -0.726117000      0.861993000      2.511270000
  1        0.636460000      0.394943000      3.570749000
  1        0.720309000      1.889177000      2.637357000
50
10'
  5       -2.420995000     -0.000005000     -0.000002000
  79       1.682793000     -0.000001000      0.000012000
  6        3.735059000     -0.000012000     -0.000002000
  7        4.564963000     -1.067747000     -0.079037000
  6        5.885493000     -0.675759000     -0.050196000
  1        6.700912000     -1.380192000     -0.102800000
  6        5.885498000      0.675723000      0.050158000
  1        6.700922000      1.380151000      0.102750000
  7        4.564970000      1.067719000      0.079015000
  6       -3.262666000      1.370528000      0.007750000
  6       -4.442617000      1.503413000     -0.740234000
  6       -5.143355000      2.706448000     -0.801327000
  1       -6.054377000      2.774884000     -1.391480000
  6       -4.682406000      3.818633000     -0.101482000
  1       -5.229593000      4.757277000     -0.140175000
  6       -3.515941000      3.714520000      0.652901000
  1       -3.149975000      4.575323000      1.208373000
  6       -2.821284000      2.507968000      0.700170000
  1       -1.909980000      2.437752000      1.291151000
  6       -3.262696000     -1.370519000     -0.007758000
  6       -4.442635000     -1.503390000      0.740248000
  6       -5.143397000     -2.706412000      0.801336000
  1       -6.054409000     -2.774837000      1.391506000
  6       -4.682485000     -3.818596000      0.101465000
  1       -5.229692000     -4.757229000      0.140155000
  6       -3.516033000     -3.714496000     -0.652939000
  1       -3.150096000     -4.575298000     -1.208431000
  6       -2.821351000     -2.507958000     -0.700204000
  1       -1.910056000     -2.437752000     -1.291199000
  1       -4.825094000      0.639540000     -1.280332000
  1       -4.825084000     -0.639518000      1.280366000
  6        4.124357000     -2.445670000     -0.184226000
  1        4.508948000     -3.029191000      0.655877000
  1        3.034134000     -2.456966000     -0.162616000
  1        4.472064000     -2.882859000     -1.123593000
  6        4.124374000      2.445646000      0.184206000
  1        4.508951000      3.029161000     -0.655907000
  1        3.034150000      2.456947000      0.162615000
  1        4.472102000      2.882837000      1.123564000
  6       -0.346237000     -0.000007000      0.000005000
  7       -1.206789000      0.039817000     -1.025192000
  7       -1.206796000     -0.039848000      1.025193000
  6       -0.965676000     -0.489875000      2.359230000
  1       -1.451616000      0.171196000      3.086585000
  1       -1.353845000     -1.505034000      2.520866000
  1        0.112483000     -0.496016000      2.563709000
  6       -0.965664000      0.489881000     -2.359217000
  1        0.112498000      0.496064000     -2.563678000
  1       -1.451569000     -0.171190000     -3.086595000
  1       -1.353865000      1.505031000     -2.520834000
19
Xyl-NC
  6        2.994898000      0.001905000     -0.000081000
  7        1.815204000      0.001212000      0.000018000
  6        0.434869000      0.000295000      0.000011000
  6       -0.236462000     -1.233515000      0.000029000
  6       -1.630020000     -1.207311000      0.000024000
  1       -2.173598000     -2.148101000      0.000041000
  6       -2.323322000     -0.001534000      0.000000000
  1       -3.409346000     -0.002253000     -0.000004000
  6       -1.631617000      1.205160000     -0.000020000
  1       -2.176443000      2.145227000     -0.000039000
  6       -0.238094000      1.233215000     -0.000016000
  6        0.533893000     -2.518862000      0.000053000
  1        1.184585000     -2.591673000      0.878225000
  1        1.184516000     -2.591744000     -0.878165000
  1       -0.141017000     -3.377555000      0.000113000
  6        0.530549000      2.519586000     -0.000033000
  1        1.181147000      2.593268000     -0.878202000
  1        1.181071000      2.593334000      0.878188000
  1       -0.145508000      3.377377000     -0.000093000
58
TS1_NC
  5       -0.101611000      0.192599000     -1.050183000
  79      -1.927789000     -0.070460000     -0.058869000
  6       -3.787916000     -0.282958000      0.941123000
  7       -4.869785000      0.530595000      0.863061000
  6       -5.903845000      0.076334000      1.654033000
  1       -6.851312000      0.587833000      1.725201000
  6       -5.461456000     -1.057472000      2.250698000
  1       -5.947679000     -1.726119000      2.944152000
  7       -4.172778000     -1.257000000      1.802135000
  6        0.431926000      1.677347000     -1.255490000
  6        0.415755000      2.629676000     -0.218183000
  6        0.825929000      3.942909000     -0.415737000
  1        0.812777000      4.647103000      0.413281000
  6        1.232189000      4.365917000     -1.682827000
  1        1.539331000      5.395854000     -1.845444000
  6        1.230964000      3.457296000     -2.735413000
  1        1.537738000      3.775570000     -3.729015000
  6        0.851425000      2.132449000     -2.517692000
  1        0.872361000      1.434739000     -3.351586000
  6        0.571093000     -0.963991000     -1.912406000
  6       -0.161065000     -2.106777000     -2.276028000
  6        0.394148000     -3.129062000     -3.042660000
  1       -0.205691000     -3.994742000     -3.313259000
  6        1.721473000     -3.045804000     -3.454607000
  1        2.163089000     -3.844057000     -4.046031000
  6        2.480496000     -1.929183000     -3.105230000
  1        3.516724000     -1.853999000     -3.426983000
  6        1.906735000     -0.906363000     -2.355161000
  1        2.507965000     -0.036580000     -2.098780000
  1        0.070937000      2.315800000      0.765313000
  1       -1.193876000     -2.179339000     -1.940943000
  6       -4.923924000      1.725323000      0.044564000
  1       -5.115031000      2.603513000      0.667075000
  1       -3.957618000      1.834373000     -0.450368000
  1       -5.710275000      1.634639000     -0.709655000
  6       -3.326014000     -2.364223000      2.197024000
  1       -3.795735000     -3.315100000      1.931226000
  1       -2.378772000     -2.265096000      1.664373000
  1       -3.141280000     -2.337728000      3.274403000
  6        1.546478000     -0.195577000      0.809214000
  7        2.674861000     -0.230576000      1.139579000
  6        4.012098000     -0.256932000      1.476422000
  6        4.594308000      0.911927000      1.994113000
  6        5.948377000      0.861676000      2.320594000
  1        6.426015000      1.751554000      2.721266000
  6        6.685899000     -0.303492000      2.137330000
  1        7.740421000     -0.321688000      2.396988000
  6        6.081005000     -1.444392000      1.619871000
  1        6.662104000     -2.350959000      1.474892000
  6        4.730224000     -1.447553000      1.276190000
  6        3.774773000      2.153173000      2.179592000
  1        2.968175000      1.987829000      2.902869000
  1        3.296151000      2.462843000      1.244191000
  1        4.394557000      2.976537000      2.541562000
  6        4.054626000     -2.659338000      0.709014000
  1        3.622178000     -2.451431000     -0.275980000
  1        3.228649000     -2.988170000      1.349346000
  1        4.761221000     -3.486435000      0.609992000
58
4'
  5        1.717739000     -0.945234000     -0.380830000
  79      -0.226589000      0.422092000      0.216878000
  6       -1.143283000      2.126957000      0.906430000
  7       -2.453683000      2.282480000      1.204188000
  6       -2.712716000      3.566501000      1.630715000
  1       -3.700919000      3.894633000      1.913130000
  6       -1.531868000      4.232303000      1.599503000
  1       -1.289312000      5.252567000      1.852881000
  7       -0.586549000      3.335504000      1.151802000
  6        2.481199000     -1.336232000      0.951614000
  6        1.843060000     -1.581796000      2.180768000
  6        2.547960000     -1.994301000      3.306672000
  1        2.019960000     -2.170871000      4.240626000
  6        3.927513000     -2.178954000      3.239654000
  1        4.482243000     -2.499205000      4.117559000
  6        4.586458000     -1.947883000      2.035781000
  1        5.661709000     -2.093382000      1.967249000
  6        3.873335000     -1.529661000      0.914861000
  1        4.406986000     -1.359962000     -0.016999000
  6        2.399413000     -0.049568000     -1.501824000
  6        3.338179000      0.945655000     -1.177022000
  6        3.930577000      1.740169000     -2.155602000
  1        4.656150000      2.499363000     -1.873296000
  6        3.599513000      1.557496000     -3.496393000
  1        4.062591000      2.172215000     -4.263777000
  6        2.677234000      0.573122000     -3.846846000
  1        2.421190000      0.416310000     -4.891746000
  6        2.088058000     -0.213891000     -2.862053000
  1        1.373937000     -0.982985000     -3.147216000
  1        0.767482000     -1.432674000      2.254977000
  1        3.616126000      1.087169000     -0.134408000
  6       -3.459827000      1.242383000      1.073046000
  1       -4.207036000      1.532039000      0.330887000
  1       -2.977018000      0.321655000      0.742477000
  1       -3.945639000      1.070788000      2.036643000
  6        0.821889000      3.640560000      0.981637000
  1        1.295317000      3.804588000      1.953182000
  1        1.300167000      2.795197000      0.484792000
  1        0.935893000      4.533094000      0.362060000
  6        0.349569000     -1.472320000     -0.638204000
  7       -0.503314000     -2.295905000     -1.059843000
  6       -1.892719000     -2.090053000     -0.943745000
  6       -2.581761000     -1.388707000     -1.951037000
  6       -3.967421000     -1.258940000     -1.843478000
  1       -4.504731000     -0.722217000     -2.622469000
  6       -4.663438000     -1.813309000     -0.773386000
  1       -5.743517000     -1.712709000     -0.711490000
  6       -3.968072000     -2.521894000      0.202164000
  1       -4.505466000     -2.977559000      1.031032000
  6       -2.582802000     -2.679418000      0.131573000
  6       -1.834922000     -0.812731000     -3.119160000
  1       -1.219900000     -1.579892000     -3.602714000
  1       -1.151654000     -0.013092000     -2.810759000
  1       -2.526337000     -0.403778000     -3.861026000
  6       -1.831216000     -3.468810000      1.163536000
  1       -1.175098000     -2.830223000      1.765037000
  1       -1.181683000     -4.209973000      0.686160000
  1       -2.518218000     -3.984828000      1.839737000
77
TS2_NC
  5       -0.409608000      1.505362000      0.469466000
  79       1.721094000     -0.104398000     -0.243582000
  6        3.651434000     -0.350741000     -0.901068000
  7        4.237528000     -1.517312000     -1.259667000
  6        5.547400000     -1.317231000     -1.637056000
  1        6.188576000     -2.124391000     -1.955441000
  6        5.789791000      0.010724000     -1.509583000
  1        6.682830000      0.586710000     -1.695900000
  7        4.620162000      0.581862000     -1.057341000
  6       -0.849342000      2.239672000     -0.862850000
  6       -0.824840000      1.616943000     -2.123168000
  6       -1.276002000      2.263725000     -3.270257000
  1       -1.237332000      1.754838000     -4.230287000
  6       -1.777961000      3.561734000     -3.188112000
  1       -2.131487000      4.070211000     -4.081335000
  6       -1.822909000      4.200503000     -1.951098000
  1       -2.219494000      5.209798000     -1.874248000
  6       -1.360923000      3.548246000     -0.810963000
  1       -1.416139000      4.052434000      0.150401000
  6        0.259392000      2.308314000      1.662304000
  6        1.015332000      3.471308000      1.445304000
  6        1.636513000      4.144580000      2.496015000
  1        2.215959000      5.043548000      2.299525000
  6        1.505300000      3.671266000      3.798647000
  1        1.981934000      4.196696000      4.622246000
  6        0.753193000      2.522318000      4.041364000
  1        0.640598000      2.151947000      5.057258000
  6        0.147662000      1.850853000      2.984859000
  1       -0.440086000      0.957179000      3.178517000
  1       -0.430962000      0.606296000     -2.202831000
  1        1.114110000      3.856774000      0.432487000
  6        3.575456000     -2.810304000     -1.243722000
  1        4.136918000     -3.508645000     -0.618844000
  1        2.573936000     -2.689079000     -0.827492000
  1        3.499286000     -3.207010000     -2.259356000
  6        4.445106000      1.996367000     -0.787850000
  1        4.495748000      2.569881000     -1.717170000
  1        3.466525000      2.138677000     -0.327208000
  1        5.220240000      2.343095000     -0.100234000
  6       -0.230858000     -0.017626000      0.484206000
  7       -0.885525000     -1.055673000      0.840782000
  6       -0.318893000     -2.338577000      0.697187000
  6        0.489253000     -2.870674000      1.720880000
  6        0.991236000     -4.165121000      1.575045000
  1        1.613988000     -4.577532000      2.366269000
  6        0.698215000     -4.930363000      0.450226000
  1        1.089101000     -5.939919000      0.356756000
  6       -0.123352000     -4.400790000     -0.540478000
  1       -0.376711000     -4.998462000     -1.413685000
  6       -0.648756000     -3.112101000     -0.432208000
  6        0.786873000     -2.057919000      2.948088000
  1       -0.138983000     -1.695205000      3.408569000
  1        1.383334000     -1.169646000      2.711626000
  1        1.332479000     -2.651907000      3.686836000
  6       -1.554609000     -2.551661000     -1.490386000
  1       -1.083529000     -1.720727000     -2.027040000
  1       -2.472829000     -2.150124000     -1.048393000
  1       -1.823813000     -3.319254000     -2.221433000
  6       -2.852577000      1.426993000      1.262317000
  7       -3.701658000      0.752790000      0.805033000
  6       -4.658862000     -0.076002000      0.263133000
  6       -5.332073000      0.341168000     -0.897396000
  6       -6.295793000     -0.518151000     -1.422231000
  1       -6.832102000     -0.220863000     -2.319417000
  6       -6.570463000     -1.740995000     -0.817758000
  1       -7.324036000     -2.397106000     -1.244068000
  6       -5.882424000     -2.129277000      0.327276000
  1       -6.095408000     -3.087603000      0.792968000
  6       -4.912243000     -1.305315000      0.895931000
  6       -5.000442000      1.654392000     -1.539257000
  1       -3.960638000      1.677529000     -1.884699000
  1       -5.111684000      2.482974000     -0.831928000
  1       -5.652240000      1.842275000     -2.395637000
  6       -4.144445000     -1.693521000      2.121123000
  1       -4.375602000     -1.023304000      2.957385000
  1       -3.066117000     -1.612412000      1.934414000
  1       -4.384654000     -2.715121000      2.424627000
77
Int1_NC
  5        1.008256000     -1.157123000      0.693824000
  79      -1.761316000      0.029759000     -0.187666000
  6       -3.742073000     -0.147609000     -0.695975000
  7       -4.680653000      0.829193000     -0.695530000
  6       -5.905363000      0.342127000     -1.097715000
  1       -6.783514000      0.965184000     -1.166222000
  6       -5.730977000     -0.976834000     -1.359381000
  1       -6.427790000     -1.727464000     -1.698591000
  7       -4.404469000     -1.254724000     -1.110026000
  6        0.700157000     -2.388967000     -0.328087000
  6        0.663506000     -3.725275000      0.093621000
  6        0.410272000     -4.767323000     -0.797378000
  1        0.384086000     -5.793119000     -0.437165000
  6        0.196386000     -4.498396000     -2.147509000
  1        0.002712000     -5.309763000     -2.844661000
  6        0.241725000     -3.180090000     -2.596923000
  1        0.083720000     -2.957060000     -3.649731000
  6        0.490453000     -2.146145000     -1.695666000
  1        0.517043000     -1.120233000     -2.059245000
  6        0.708777000     -1.436449000      2.256558000
  6        1.590484000     -1.087754000      3.289138000
  6        1.264684000     -1.274282000      4.630629000
  1        1.976384000     -0.995579000      5.404107000
  6        0.031800000     -1.817839000      4.981294000
  1       -0.226265000     -1.966553000      6.026492000
  6       -0.865324000     -2.170759000      3.976304000
  1       -1.831794000     -2.597092000      4.235224000
  6       -0.527479000     -1.981484000      2.638140000
  1       -1.238868000     -2.266450000      1.865453000
  1        0.825880000     -3.950987000      1.145000000
  1        2.559548000     -0.655525000      3.044429000
  6       -4.423818000      2.209991000     -0.328244000
  1       -5.036764000      2.490221000      0.532378000
  1       -3.368397000      2.309837000     -0.068707000
  1       -4.649284000      2.870741000     -1.168991000
  6       -3.794300000     -2.562567000     -1.258764000
  1       -3.992455000     -2.954601000     -2.259320000
  1       -2.716924000     -2.457652000     -1.120883000
  1       -4.189789000     -3.254974000     -0.510694000
  6        0.225734000      0.237439000      0.284858000
  7        0.835536000      1.371550000      0.324073000
  6        0.114601000      2.559898000      0.106212000
  6       -0.506303000      3.204624000      1.194428000
  6       -1.164055000      4.415384000      0.970219000
  1       -1.639110000      4.917260000      1.811022000
  6       -1.208796000      4.989082000     -0.297416000
  1       -1.716693000      5.937183000     -0.452447000
  6       -0.578665000      4.348251000     -1.359641000
  1       -0.596964000      4.794155000     -2.352119000
  6        0.090028000      3.137122000     -1.177181000
  6       -0.446153000      2.591506000      2.564127000
  1        0.583845000      2.335691000      2.834870000
  1       -1.009556000      1.653011000      2.610428000
  1       -0.849090000      3.275069000      3.317171000
  6        0.768178000      2.443599000     -2.323312000
  1        0.245408000      1.517476000     -2.590151000
  1        1.792514000      2.158259000     -2.059475000
  1        0.798864000      3.084843000     -3.209008000
  6        2.512747000     -0.797309000      0.426772000
  7        3.548838000     -0.425226000      0.042677000
  6        4.732765000      0.095065000     -0.426134000
  6        5.111552000      1.378114000      0.007016000
  6        6.307462000      1.884686000     -0.500792000
  1        6.628277000      2.875878000     -0.192807000
  6        7.082400000      1.145312000     -1.387902000
  1        8.009989000      1.561918000     -1.769645000
  6        6.676850000     -0.123356000     -1.793632000
  1        7.285177000     -0.694003000     -2.489673000
  6        5.490743000     -0.678982000     -1.321948000
  6        4.259749000      2.141895000      0.972705000
  1        4.358575000      1.729520000      1.984671000
  1        3.194388000      2.078815000      0.711902000
  1        4.562583000      3.190733000      1.009745000
  6        5.020878000     -2.039247000     -1.741885000
  1        4.022504000     -1.999107000     -2.191083000
  1        4.950923000     -2.717964000     -0.884571000
  1        5.707008000     -2.479089000     -2.468771000
77
TS3_NC
  5       -0.764261000     -1.523453000      0.322422000
  79       2.040916000      0.183975000     -0.165475000
  6        4.050866000      0.492008000     -0.452348000
  7        4.688782000      1.678220000     -0.599895000
  6        6.043802000      1.496957000     -0.770057000
  1        6.727223000      2.320927000     -0.904120000
  6        6.263770000      0.159854000     -0.727354000
  1        7.176226000     -0.408874000     -0.816456000
  7        5.036116000     -0.434125000     -0.532914000
  6       -0.418067000     -2.211269000      1.741739000
  6       -1.037767000     -1.851368000      2.947077000
  6       -0.659432000     -2.406355000      4.168061000
  1       -1.169515000     -2.107745000      5.080964000
  6        0.366671000     -3.345819000      4.219374000
  1        0.664355000     -3.783608000      5.168632000
  6        1.000525000     -3.724915000      3.038102000
  1        1.796409000     -4.466017000      3.062628000
  6        0.608340000     -3.166640000      1.823732000
  1        1.096211000     -3.492370000      0.906855000
  6       -0.811878000     -2.535528000     -0.940244000
  6       -0.346474000     -2.157579000     -2.209209000
  6       -0.426969000     -3.011126000     -3.308816000
  1       -0.051486000     -2.687085000     -4.276960000
  6       -0.991649000     -4.275915000     -3.168492000
  1       -1.060244000     -4.944839000     -4.022644000
  6       -1.467322000     -4.676256000     -1.921285000
  1       -1.909071000     -5.662626000     -1.799706000
  6       -1.373333000     -3.817468000     -0.828870000
  1       -1.736494000     -4.150261000      0.141428000
  1       -1.845439000     -1.121090000      2.933153000
  1        0.095028000     -1.170728000     -2.339056000
  6        4.030476000      2.971376000     -0.583277000
  1        4.153420000      3.470375000     -1.547951000
  1        2.967927000      2.814476000     -0.391362000
  1        4.452047000      3.596437000      0.207861000
  6        4.823724000     -1.865081000     -0.426009000
  1        5.386433000     -2.267421000      0.420057000
  1        3.758906000     -2.039049000     -0.266424000
  1        5.138123000     -2.363374000     -1.346513000
  6        0.064425000     -0.143130000      0.117433000
  7       -0.855044000      0.778134000      0.199329000
  6       -0.658891000      2.171398000      0.157415000
  6       -1.001597000      2.871281000     -1.015075000
  6       -0.845378000      4.256823000     -1.035150000
  1       -1.101916000      4.802215000     -1.940438000
  6       -0.379235000      4.942680000      0.082342000
  1       -0.272281000      6.023531000      0.054069000
  6       -0.068765000      4.239954000      1.241777000
  1        0.278797000      4.773469000      2.123780000
  6       -0.204986000      2.851490000      1.305130000
  6       -1.522280000      2.130661000     -2.212623000
  1       -2.455266000      1.605937000     -1.976845000
  1       -0.812515000      1.370087000     -2.554311000
  1       -1.718218000      2.816874000     -3.040817000
  6        0.122867000      2.101593000      2.565255000
  1        1.013927000      1.476144000      2.440578000
  1       -0.685825000      1.420425000      2.848848000
  1        0.301239000      2.794088000      3.392537000
  6       -2.174523000     -0.663716000      0.336852000
  7       -3.357014000     -0.540022000      0.222932000
  6       -4.503936000      0.195259000     -0.003623000
  6       -4.889659000      1.209371000      0.890455000
  6       -6.076802000      1.889091000      0.619581000
  1       -6.395011000      2.675122000      1.299484000
  6       -6.845975000      1.582243000     -0.497677000
  1       -7.765705000      2.127269000     -0.689132000
  6       -6.440693000      0.574016000     -1.365911000
  1       -7.042685000      0.329831000     -2.237191000
  6       -5.271094000     -0.146229000     -1.132556000
  6       -4.049069000      1.548171000      2.085254000
  1       -3.097383000      2.000499000      1.784834000
  1       -3.811701000      0.655564000      2.674179000
  1       -4.569637000      2.256061000      2.734596000
  6       -4.816614000     -1.244569000     -2.047003000
  1       -4.610198000     -2.164231000     -1.489625000
  1       -3.882778000     -0.982899000     -2.557572000
  1       -5.572305000     -1.456860000     -2.807060000
77
5'
  5       -1.172599000     -0.909710000      0.086994000
  79       2.198238000     -0.205345000      0.018084000
  6        4.227266000     -0.488868000      0.042838000
  7        5.192255000      0.454443000      0.156453000
  6        6.446142000     -0.114435000      0.135803000
  1        7.349550000      0.470047000      0.214010000
  6        6.262786000     -1.451508000      0.004058000
  1        6.975333000     -2.259367000     -0.055451000
  7        4.902712000     -1.658697000     -0.051333000
  6       -1.404699000     -1.510693000      1.562702000
  6       -0.349235000     -2.067561000      2.302101000
  6       -0.543798000     -2.618859000      3.566994000
  1        0.298405000     -3.040088000      4.111797000
  6       -1.815713000     -2.632601000      4.133878000
  1       -1.973465000     -3.060672000      5.120461000
  6       -2.883452000     -2.092862000      3.421103000
  1       -3.883049000     -2.100707000      3.849290000
  6       -2.676376000     -1.540235000      2.158052000
  1       -3.526337000     -1.127702000      1.617613000
  6       -1.372258000     -1.962411000     -1.120176000
  6       -0.733908000     -1.794067000     -2.361228000
  6       -0.910409000     -2.690277000     -3.414079000
  1       -0.398846000     -2.525441000     -4.359826000
  6       -1.746614000     -3.792332000     -3.255948000
  1       -1.893171000     -4.493107000     -4.073855000
  6       -2.393237000     -3.985472000     -2.037413000
  1       -3.047750000     -4.843046000     -1.900287000
  6       -2.200941000     -3.087303000     -0.990211000
  1       -2.704184000     -3.262355000     -0.042174000
  1        0.652224000     -2.071272000      1.873122000
  1       -0.082907000     -0.934098000     -2.514324000
  6        4.940672000      1.878123000      0.282643000
  1        5.418747000      2.417669000     -0.538560000
  1        3.862913000      2.041198000      0.241733000
  1        5.326573000      2.246136000      1.236573000
  6        4.278197000     -2.961463000     -0.192066000
  1        4.511642000     -3.587611000      0.672565000
  1        3.198796000     -2.819885000     -0.254313000
  1        4.630275000     -3.448973000     -1.104219000
  6        0.204537000     -0.000485000     -0.018230000
  7       -0.465136000      1.129397000     -0.176059000
  6        0.004880000      2.479342000     -0.262847000
  6        0.176335000      3.058324000     -1.525810000
  6        0.647079000      4.371397000     -1.580767000
  1        0.785247000      4.841994000     -2.550770000
  6        0.926381000      5.078194000     -0.416413000
  1        1.284654000      6.102170000     -0.476670000
  6        0.732222000      4.483299000      0.825687000
  1        0.934462000      5.043006000      1.735375000
  6        0.261345000      3.172941000      0.927638000
  6       -0.125791000      2.284944000     -2.775731000
  1       -1.139210000      1.873031000     -2.748584000
  1        0.563195000      1.440978000     -2.895490000
  1       -0.036572000      2.922900000     -3.658315000
  6        0.031674000      2.528468000      2.264408000
  1        0.690861000      1.666383000      2.414863000
  1       -0.994625000      2.158655000      2.353985000
  1        0.210700000      3.241565000      3.072807000
  6       -1.828588000      0.618673000     -0.141062000
  7       -2.800235000      1.416287000     -0.266362000
  6       -4.136657000      0.978941000     -0.209434000
  6       -4.867633000      1.241188000      0.965348000
  6       -6.216288000      0.889330000      1.009729000
  1       -6.778816000      1.082861000      1.920343000
  6       -6.843741000      0.311003000     -0.087975000
  1       -7.896240000      0.046315000     -0.041313000
  6       -6.116651000      0.090396000     -1.251681000
  1       -6.602811000     -0.345995000     -2.121211000
  6       -4.763049000      0.419823000     -1.338354000
  6       -4.192419000      1.883725000      2.142018000
  1       -3.618364000      2.761910000      1.826481000
  1       -3.487291000      1.194645000      2.623082000
  1       -4.924899000      2.192943000      2.892816000
  6       -4.002170000      0.205859000     -2.614221000
  1       -3.234556000     -0.567804000     -2.508585000
  1       -3.493859000      1.126523000     -2.924238000
  1       -4.676969000     -0.097194000     -3.419400000
77
TS3'_NC
  5        1.845408000     -1.437237000     -0.743709000
  79      -1.220245000     -0.183224000      0.163833000
  6       -3.259654000     -0.307285000      0.250847000
  7       -4.098643000     -1.053867000     -0.505108000
  6       -5.410109000     -0.855080000     -0.133464000
  1       -6.232487000     -1.359734000     -0.616141000
  6       -5.392310000      0.038757000      0.886032000
  1       -6.196070000      0.462950000      1.467382000
  7       -4.071283000      0.361073000      1.105050000
  6        0.751923000     -2.510625000     -1.172883000
  6        0.137156000     -3.353225000     -0.230441000
  6       -0.768663000     -4.339267000     -0.614642000
  1       -1.218904000     -4.983562000      0.136460000
  6       -1.085897000     -4.508971000     -1.961811000
  1       -1.779117000     -5.288846000     -2.266979000
  6       -0.499672000     -3.678565000     -2.914500000
  1       -0.734948000     -3.807416000     -3.968130000
  6        0.402941000     -2.691913000     -2.519010000
  1        0.862094000     -2.057314000     -3.273756000
  6        3.124035000     -1.852527000      0.090389000
  6        3.370358000     -3.203163000      0.384518000
  6        4.509385000     -3.605861000      1.078259000
  1        4.668937000     -4.660712000      1.287221000
  6        5.440076000     -2.661977000      1.500545000
  1        6.329503000     -2.971886000      2.042874000
  6        5.224353000     -1.315206000      1.213495000
  1        5.947468000     -0.568631000      1.532145000
  6        4.087989000     -0.921617000      0.515240000
  1        3.931267000      0.132278000      0.311103000
  1        0.383977000     -3.239224000      0.822524000
  1        2.663447000     -3.958833000      0.053371000
  6       -3.670522000     -1.935560000     -1.574554000
  1       -2.582320000     -2.002610000     -1.556896000
  1       -4.087876000     -2.933559000     -1.423532000
  1       -3.996683000     -1.544615000     -2.542200000
  6       -3.611129000      1.282440000      2.129103000
  1       -4.065285000      2.264964000      1.978401000
  1       -3.874478000      0.905309000      3.120353000
  1       -2.525913000      1.372207000      2.058289000
  6        0.809245000      0.029227000      0.182993000
  7        1.499389000      0.706375000      1.011708000
  6        0.852001000      1.275908000      2.135721000
  6        0.824106000      0.521573000      3.324954000
  6        0.227803000      1.078160000      4.456688000
  1        0.207460000      0.496897000      5.375804000
  6       -0.324085000      2.354475000      4.426786000
  1       -0.775241000      2.778309000      5.319730000
  6       -0.271436000      3.091871000      3.249211000
  1       -0.682249000      4.098869000      3.218977000
  6        0.314946000      2.575142000      2.090612000
  6        1.426350000     -0.853053000      3.363899000
  1        2.439740000     -0.854385000      2.950109000
  1        0.847240000     -1.558707000      2.757067000
  1        1.459877000     -1.234386000      4.388169000
  6        0.380589000      3.398033000      0.838694000
  1       -0.049570000      4.389647000      1.003773000
  1       -0.153939000      2.927215000      0.007146000
  1        1.413760000      3.528835000      0.503056000
  6        1.803773000     -0.145062000     -1.464085000
  7        1.875068000      0.786532000     -2.245459000
  6        1.494414000      2.116418000     -2.387619000
  6        2.417022000      3.122750000     -2.050445000
  6        2.061596000      4.447080000     -2.300958000
  1        2.763416000      5.234474000     -2.037329000
  6        0.837028000      4.769964000     -2.876369000
  1        0.579596000      5.807773000     -3.066162000
  6       -0.050366000      3.755244000     -3.219470000
  1       -1.004148000      3.999087000     -3.681228000
  6        0.261425000      2.414943000     -2.995008000
  6        3.724297000      2.762943000     -1.411182000
  1        4.248163000      1.991093000     -1.985601000
  1        3.564954000      2.356861000     -0.404565000
  1        4.374880000      3.637148000     -1.328771000
  6       -0.676772000      1.312059000     -3.380973000
  1       -1.029487000      0.764428000     -2.495443000
  1       -0.181543000      0.579875000     -4.028975000
  1       -1.548132000      1.708105000     -3.909255000
77
Int2_NC
  5        2.319353000      1.212804000     -0.082454000
  79      -1.266134000      0.295856000     -0.038469000
  6       -3.076442000      1.251684000     -0.025217000
  7       -3.387392000      2.475241000      0.463569000
  6       -4.719710000      2.763634000      0.264625000
  1       -5.165297000      3.693634000      0.581602000
  6       -5.258024000      1.691143000     -0.366958000
  1       -6.264983000      1.503247000     -0.705627000
  7       -4.238727000      0.780430000     -0.536337000
  6        1.816710000      2.611902000      0.409353000
  6        1.592618000      3.676467000     -0.482393000
  6        1.122386000      4.908773000     -0.034911000
  1        0.948245000      5.713157000     -0.744843000
  6        0.897155000      5.116033000      1.324602000
  1        0.553828000      6.084679000      1.678974000
  6        1.122818000      4.078863000      2.229539000
  1        0.957225000      4.238097000      3.292005000
  6        1.557514000      2.838428000      1.772869000
  1        1.725789000      2.026545000      2.474738000
  6        3.430864000      1.057473000     -1.156159000
  6        4.289557000      2.122063000     -1.491383000
  6        5.304842000      1.966071000     -2.427943000
  1        5.962794000      2.798043000     -2.663665000
  6        5.479222000      0.737016000     -3.061552000
  1        6.270423000      0.613242000     -3.796581000
  6        4.646722000     -0.335902000     -2.746810000
  1        4.787607000     -1.295585000     -3.236425000
  6        3.642835000     -0.179630000     -1.798119000
  1        2.996450000     -1.020528000     -1.555040000
  1        1.780292000      3.531381000     -1.543427000
  1        4.167166000      3.079501000     -0.992001000
  6       -2.437316000      3.369482000      1.098391000
  1       -2.753390000      3.589514000      2.121296000
  1       -1.461953000      2.882389000      1.118360000
  1       -2.355784000      4.299950000      0.531626000
  6       -4.393396000     -0.516543000     -1.172576000
  1       -4.821956000     -0.391891000     -2.169717000
  1       -3.412386000     -0.985982000     -1.262491000
  1       -5.044291000     -1.156552000     -0.571457000
  6        0.512616000     -0.711609000     -0.158996000
  7        0.717928000     -1.763560000     -0.868770000
  6       -0.376115000     -2.322966000     -1.563761000
  6       -0.631956000     -1.925151000     -2.890200000
  6       -1.688224000     -2.524495000     -3.578733000
  1       -1.884877000     -2.219573000     -4.604454000
  6       -2.474685000     -3.503539000     -2.980201000
  1       -3.285091000     -3.969948000     -3.533845000
  6       -2.198207000     -3.897471000     -1.674664000
  1       -2.795900000     -4.674781000     -1.203279000
  6       -1.152257000     -3.324117000     -0.948458000
  6        0.216231000     -0.872719000     -3.544736000
  1        1.281700000     -1.110551000     -3.460550000
  1        0.079294000      0.105135000     -3.068736000
  1       -0.035006000     -0.773280000     -4.604459000
  6       -0.854720000     -3.762975000      0.455360000
  1       -1.053436000     -2.968216000      1.182602000
  1        0.202030000     -4.019431000      0.578302000
  1       -1.459050000     -4.632917000      0.727259000
  6        1.671091000     -0.094450000      0.553784000
  7        2.149353000     -0.458976000      1.688459000
  6        1.705471000     -1.605485000      2.379557000
  6        2.370565000     -2.828617000      2.170723000
  6        2.012825000     -3.927768000      2.951638000
  1        2.526508000     -4.872864000      2.789629000
  6        1.018353000     -3.833958000      3.919278000
  1        0.751322000     -4.700311000      4.517663000
  6        0.376647000     -2.617212000      4.120226000
  1       -0.395868000     -2.528373000      4.881127000
  6        0.713232000     -1.489096000      3.370884000
  6        3.421748000     -2.939598000      1.107088000
  1        4.140306000     -2.115609000      1.173129000
  1        2.960700000     -2.884161000      0.113096000
  1        3.962690000     -3.886663000      1.185999000
  6        0.047006000     -0.169405000      3.627248000
  1       -0.415024000      0.234252000      2.716943000
  1        0.772623000      0.574968000      3.976663000
  1       -0.730864000     -0.267052000      4.390102000
77
Int3_NC
  5       -2.513890000     -0.562413000      0.087532000
  79       1.633707000      0.412107000      0.062286000
  6        3.590604000      0.998928000      0.117922000
  7        4.058234000      2.269425000      0.060312000
  6        5.432889000      2.292937000      0.133585000
  1        5.999158000      3.210748000      0.104381000
  6        5.837309000      1.002730000      0.238980000
  1        6.825172000      0.576548000      0.318681000
  7        4.698217000      0.229934000      0.227504000
  6       -3.398424000     -0.676840000     -1.242302000
  6       -4.046221000      0.423025000     -1.827896000
  6       -4.841743000      0.285973000     -2.964609000
  1       -5.327598000      1.158658000     -3.394767000
  6       -5.016231000     -0.966673000     -3.546991000
  1       -5.637032000     -1.078254000     -4.432139000
  6       -4.387237000     -2.074762000     -2.983910000
  1       -4.516913000     -3.057719000     -3.430637000
  6       -3.590079000     -1.927128000     -1.851204000
  1       -3.101438000     -2.799842000     -1.422518000
  6       -3.340464000     -0.528463000      1.466993000
  6       -4.629138000      0.022007000      1.539173000
  6       -5.325841000      0.108305000      2.742882000
  1       -6.320954000      0.546216000      2.763345000
  6       -4.754199000     -0.376624000      3.916660000
  1       -5.296346000     -0.316775000      4.856914000
  6       -3.486890000     -0.952889000      3.870961000
  1       -3.037059000     -1.350099000      4.777893000
  6       -2.797782000     -1.023857000      2.662925000
  1       -1.810991000     -1.482118000      2.647761000
  1       -3.922520000      1.413209000     -1.391249000
  1       -5.100449000      0.385441000      0.628994000
  6        3.224745000      3.452182000     -0.055460000
  1        3.489278000      4.010339000     -0.956923000
  1        2.182370000      3.136805000     -0.119918000
  1        3.354096000      4.091061000      0.821717000
  6        4.685501000     -1.218976000      0.318084000
  1        5.144210000     -1.539516000      1.256634000
  1        3.653025000     -1.566557000      0.285067000
  1        5.229653000     -1.653078000     -0.523623000
  6       -0.315552000     -0.102960000      0.033783000
  7       -1.361301000      0.682717000     -0.008162000
  6       -1.292479000      2.096887000     -0.156923000
  6       -1.035490000      2.628956000     -1.434717000
  6       -0.976353000      4.017958000     -1.568113000
  1       -0.791900000      4.440879000     -2.552575000
  6       -1.155730000      4.854612000     -0.472974000
  1       -1.111463000      5.933099000     -0.597086000
  6       -1.397447000      4.305806000      0.780407000
  1       -1.533915000      4.954798000      1.641778000
  6       -1.476232000      2.923545000      0.964929000
  6       -0.817906000      1.745380000     -2.630806000
  1       -1.599507000      0.985089000     -2.717502000
  1        0.142280000      1.220225000     -2.564715000
  1       -0.813299000      2.340484000     -3.547728000
  6       -1.728834000      2.357325000      2.331707000
  1       -1.017111000      1.562914000      2.575917000
  1       -2.725870000      1.913125000      2.404580000
  1       -1.645061000      3.140559000      3.089643000
  6       -1.106123000     -1.386418000      0.083275000
  7       -0.729674000     -2.600410000      0.049386000
  6        0.599071000     -3.023555000     -0.081910000
  6        1.247412000     -3.575367000      1.042222000
  6        2.498585000     -4.168183000      0.875156000
  1        2.990789000     -4.604663000      1.741762000
  6        3.102957000     -4.234773000     -0.377552000
  1        4.064714000     -4.726223000     -0.497463000
  6        2.451575000     -3.687185000     -1.478875000
  1        2.908075000     -3.746139000     -2.464702000
  6        1.201840000     -3.077464000     -1.356722000
  6        0.570317000     -3.534314000      2.380284000
  1       -0.466377000     -3.878754000      2.296647000
  1        0.528769000     -2.513460000      2.779675000
  1        1.094143000     -4.159219000      3.108631000
  6        0.492093000     -2.522150000     -2.557734000
  1        0.459604000     -1.426312000     -2.535895000
  1       -0.547769000     -2.862630000     -2.598807000
  1        0.995456000     -2.822745000     -3.480660000
77
TS4_NC
  5       -2.211197000     -0.695786000     -0.533940000
  79       1.802612000     -0.188848000     -0.071187000
  6        3.837054000     -0.379049000     -0.107638000
  7        4.767918000      0.602838000     -0.173782000
  6        6.042076000      0.078803000     -0.181418000
  1        6.923546000      0.698922000     -0.229838000
  6        5.907316000     -1.268339000     -0.114457000
  1        6.648361000     -2.052033000     -0.091863000
  7        4.555139000     -1.526860000     -0.069145000
  6       -3.637908000     -0.261773000     -0.006324000
  6       -4.049403000     -0.509625000      1.314311000
  6       -5.293588000     -0.094718000      1.781444000
  1       -5.589896000     -0.314467000      2.804067000
  6       -6.153920000      0.610616000      0.943056000
  1       -7.121958000      0.944113000      1.307770000
  6       -5.762181000      0.891029000     -0.364718000
  1       -6.423123000      1.449833000     -1.022524000
  6       -4.525378000      0.454256000     -0.829801000
  1       -4.228119000      0.682513000     -1.850401000
  6       -2.058566000     -1.307606000     -2.003359000
  6       -3.189595000     -1.879012000     -2.612231000
  6       -3.120126000     -2.528239000     -3.844220000
  1       -4.020279000     -2.956940000     -4.277816000
  6       -1.906331000     -2.629805000     -4.513797000
  1       -1.847314000     -3.129624000     -5.477061000
  6       -0.766441000     -2.073093000     -3.935270000
  1        0.189749000     -2.134474000     -4.449830000
  6       -0.848465000     -1.421939000     -2.709650000
  1        0.052156000     -0.980384000     -2.288627000
  1       -3.382993000     -1.039603000      1.991037000
  1       -4.148141000     -1.827617000     -2.103009000
  6        4.466445000      2.020715000     -0.230923000
  1        4.996088000      2.546513000      0.567082000
  1        4.759688000      2.433507000     -1.199613000
  1        3.392246000      2.149476000     -0.095504000
  6        3.977364000     -2.855333000      0.012966000
  1        2.894059000     -2.752448000      0.086039000
  1        4.227361000     -3.432548000     -0.880820000
  1        4.350290000     -3.372059000      0.900524000
  6       -0.214745000      0.027697000      0.049878000
  7       -1.125324000     -0.932513000      0.484724000
  6       -0.898895000     -1.770975000      1.584901000
  6       -0.369946000     -1.246418000      2.787955000
  6       -0.091501000     -2.125477000      3.837813000
  1        0.309212000     -1.718336000      4.763334000
  6       -0.350800000     -3.484931000      3.735360000
  1       -0.134535000     -4.150267000      4.566389000
  6       -0.917860000     -3.980788000      2.566716000
  1       -1.143412000     -5.040955000      2.480125000
  6       -1.201749000     -3.149578000      1.484651000
  6       -0.182418000      0.230694000      3.017005000
  1       -0.984746000      0.810177000      2.552293000
  1        0.758011000      0.607832000      2.603387000
  1       -0.184784000      0.442212000      4.090334000
  6       -1.804048000     -3.735707000      0.240819000
  1       -1.226986000     -3.479051000     -0.651681000
  1       -2.821837000     -3.368771000      0.067398000
  1       -1.856076000     -4.824866000      0.321547000
  6       -0.959729000      0.993919000     -0.569418000
  7       -1.282754000      2.129547000     -0.962605000
  6       -0.818012000      3.316015000     -0.344747000
  6        0.327903000      3.926997000     -0.882905000
  6        0.757594000      5.132732000     -0.328135000
  1        1.643010000      5.613783000     -0.738389000
  6        0.063207000      5.728073000      0.719700000
  1        0.406123000      6.670173000      1.137743000
  6       -1.083706000      5.118861000      1.216597000
  1       -1.640756000      5.586963000      2.024911000
  6       -1.550381000      3.911293000      0.693608000
  6        1.045807000      3.292029000     -2.038737000
  1        0.359849000      3.115802000     -2.874761000
  1        1.460302000      2.310940000     -1.771768000
  1        1.863729000      3.928319000     -2.389422000
  6       -2.805358000      3.268069000      1.206487000
  1       -2.606360000      2.316325000      1.711095000
  1       -3.493656000      3.033597000      0.387782000
  1       -3.316334000      3.923943000      1.916072000
77
6'
  5        2.449774000     -0.673701000      0.455455000
  79      -1.842185000     -0.262367000      0.363774000
  6       -3.785421000     -0.818152000      0.557437000
  7       -4.788440000     -0.160798000      1.190448000
  6       -5.974967000     -0.855951000      1.097999000
  1       -6.892333000     -0.497962000      1.538588000
  6       -5.709936000     -1.980503000      0.390046000
  1       -6.351346000     -2.795521000      0.093079000
  7       -4.370323000     -1.939269000      0.069396000
  6        3.558216000     -1.711692000      0.014849000
  6        3.759276000     -2.126546000     -1.312302000
  6        4.772473000     -3.017328000     -1.653694000
  1        4.908484000     -3.309469000     -2.691716000
  6        5.607359000     -3.537827000     -0.667872000
  1        6.393705000     -4.240134000     -0.931911000
  6        5.432475000     -3.145879000      0.656709000
  1        6.082791000     -3.541025000      1.432825000
  6        4.432798000     -2.234631000      0.984863000
  1        4.324866000     -1.914159000      2.018309000
  6        2.836946000      0.369981000      1.573655000
  6        2.000236000      0.648565000      2.667325000
  6        2.399062000      1.504346000      3.688483000
  1        1.734036000      1.693933000      4.527101000
  6        3.644333000      2.127086000      3.632469000
  1        3.952240000      2.805992000      4.423378000
  6        4.492905000      1.871322000      2.558990000
  1        5.468442000      2.348169000      2.509421000
  6        4.096884000      0.990654000      1.555290000
  1        4.781442000      0.775413000      0.737970000
  1        3.114521000     -1.743474000     -2.097539000
  1        1.015329000      0.191104000      2.711871000
  6       -4.634510000      1.109442000      1.871200000
  1       -5.229089000      1.881554000      1.375809000
  1       -4.949297000      1.018014000      2.913871000
  1       -3.580426000      1.387209000      1.834271000
  6       -3.681771000     -2.959522000     -0.699222000
  1       -2.625629000     -2.695949000     -0.768525000
  1       -3.776765000     -3.928857000     -0.203423000
  1       -4.102668000     -3.021012000     -1.706056000
  6        0.115121000      0.268617000      0.124914000
  7        1.145191000     -0.711193000     -0.108086000
  6        0.679924000     -1.805567000     -0.910886000
  6        0.431114000     -1.607469000     -2.281874000
  6       -0.054858000     -2.678118000     -3.034812000
  1       -0.233244000     -2.534482000     -4.097893000
  6       -0.293891000     -3.917130000     -2.450057000
  1       -0.661615000     -4.743428000     -3.052640000
  6       -0.049402000     -4.095716000     -1.093424000
  1       -0.231043000     -5.063069000     -0.630617000
  6        0.435251000     -3.050025000     -0.302799000
  6        0.700124000     -0.283321000     -2.935006000
  1        1.678222000      0.113462000     -2.642979000
  1       -0.038553000      0.464883000     -2.628861000
  1        0.673411000     -0.374500000     -4.024145000
  6        0.680547000     -3.265122000      1.162951000
  1        0.287254000     -2.433947000      1.756844000
  1        1.752144000     -3.342541000      1.377954000
  1        0.204277000     -4.189854000      1.500825000
  6        0.369199000      1.560821000      0.104239000
  7        0.532981000      2.771895000      0.255828000
  6        0.422366000      3.770933000     -0.731800000
  6       -0.830794000      4.353692000     -0.981682000
  6       -0.902515000      5.402190000     -1.898630000
  1       -1.869431000      5.857472000     -2.100735000
  6        0.236365000      5.869996000     -2.545410000
  1        0.164127000      6.689545000     -3.254565000
  6        1.469150000      5.286800000     -2.273324000
  1        2.364920000      5.650623000     -2.771253000
  6        1.587159000      4.236589000     -1.362664000
  6       -2.050220000      3.855941000     -0.260717000
  1       -1.899969000      3.889080000      0.824936000
  1       -2.272426000      2.812565000     -0.515618000
  1       -2.925068000      4.463184000     -0.509771000
  6        2.911492000      3.600904000     -1.059398000
  1        2.956195000      2.570061000     -1.431328000
  1        3.086198000      3.543429000      0.020161000
  1        3.729243000      4.160502000     -1.521270000
53
TS-add_PhCHO'
  7        3.194921000     -1.355578000      0.525101000
  6        4.494652000     -1.109326000      0.917453000
  1        5.048498000     -1.796963000      1.536785000
  6        4.854259000      0.074413000      0.367775000
  1        5.782112000      0.622174000      0.413568000
  7        3.765970000      0.524664000     -0.352842000
  6        2.397588000     -2.495223000      0.932738000
  1        3.062622000     -3.276799000      1.304226000
  1        1.687121000     -2.211725000      1.713720000
  1        1.842892000     -2.874295000      0.072382000
  6        3.699900000      1.775412000     -1.075506000
  1        4.708842000      2.085486000     -1.353899000
  1        3.104345000      1.630647000     -1.979385000
  1        3.234105000      2.554138000     -0.463765000
  5       -0.766304000      0.471871000      0.359006000
  6       -1.208391000      0.290659000     -1.733453000
  8       -0.468132000     -0.312659000     -2.672911000
  1       -1.328612000      1.380866000     -1.842930000
  6       -2.527310000     -0.360944000     -1.418744000
  6       -3.560830000      0.309715000     -0.751655000
  6       -2.757557000     -1.659582000     -1.892542000
  6       -4.775985000     -0.325757000     -0.514756000
  1       -3.414429000      1.335522000     -0.424689000
  6       -3.975566000     -2.287714000     -1.662151000
  1       -1.962747000     -2.135052000     -2.459409000
  6       -4.984680000     -1.629385000     -0.958852000
  1       -5.567362000      0.203886000      0.008859000
  1       -4.145916000     -3.292610000     -2.040328000
  1       -5.935602000     -2.122371000     -0.776710000
  79       0.905926000     -0.125203000     -0.958184000
  6       -1.025242000      1.973691000      0.736216000
  6       -0.380221000      3.017946000      0.048574000
  6       -1.901679000      2.337495000      1.775635000
  6       -0.575310000      4.351531000      0.391840000
  1        0.289193000      2.766766000     -0.772860000
  6       -2.121602000      3.669820000      2.111635000
  1       -2.421280000      1.554873000      2.323219000
  6       -1.452434000      4.680016000      1.423715000
  1       -0.056575000      5.136824000     -0.151718000
  1       -2.810459000      3.922367000      2.913401000
  1       -1.618507000      5.721282000      1.686985000
  6       -0.897045000     -0.646537000      1.459277000
  6       -1.340129000     -1.964809000      1.240441000
  6       -0.386493000     -0.353070000      2.741845000
  6       -1.279058000     -2.929712000      2.240124000
  1       -1.754553000     -2.230707000      0.273835000
  6       -0.302674000     -1.321624000      3.738934000
  1       -0.033343000      0.653074000      2.953499000
  6       -0.752356000     -2.616908000      3.492815000
  1       -1.645487000     -3.933515000      2.040599000
  1        0.101864000     -1.060274000      4.713614000
  1       -0.702788000     -3.372705000      4.272192000
53
Adduct_PhCHO'
  6        2.819186000     -0.578818000     -0.455707000
  7        3.425259000     -1.423446000      0.414228000
  6        4.720722000     -1.028896000      0.664868000
  1        5.373453000     -1.575278000      1.327379000
  6        4.936842000      0.088548000     -0.071290000
  1        5.814556000      0.706579000     -0.176613000
  7        3.766497000      0.344868000     -0.751475000
  6        2.766732000     -2.547988000      1.054244000
  1        3.487999000     -3.355356000      1.196001000
  1        2.343469000     -2.248750000      2.016864000
  1        1.956411000     -2.889687000      0.410148000
  6        3.553403000      1.484440000     -1.621970000
  1        4.443788000      1.650164000     -2.232344000
  1        2.701826000      1.265887000     -2.266757000
  1        3.333711000      2.380612000     -1.035181000
  5       -1.183685000      0.721576000      0.426749000
  6       -1.810227000      0.304776000     -0.993577000
  8       -0.993307000     -0.709232000     -1.548656000
  1       -1.788423000      1.195396000     -1.650877000
  6       -3.264194000     -0.114070000     -0.953156000
  6       -4.242049000      0.756753000     -0.457657000
  6       -3.660004000     -1.363214000     -1.434863000
  6       -5.581216000      0.383054000     -0.434937000
  1       -3.948530000      1.739217000     -0.090978000
  6       -5.002646000     -1.736525000     -1.414241000
  1       -2.891893000     -2.023680000     -1.825178000
  6       -5.968429000     -0.868370000     -0.912771000
  1       -6.326901000      1.070999000     -0.044496000
  1       -5.295964000     -2.711647000     -1.795749000
  1       -7.014825000     -1.160695000     -0.896149000
  79       0.925642000     -0.621886000     -1.029607000
  6       -0.706687000      2.209375000      0.619855000
  6       -0.150144000      2.940733000     -0.446878000
  6       -0.868889000      2.887671000      1.841329000
  6        0.254170000      4.262706000     -0.295805000
  1       -0.024935000      2.453613000     -1.411891000
  6       -0.499440000      4.222090000      1.991393000
  1       -1.310802000      2.361938000      2.684095000
  6        0.075159000      4.909973000      0.926145000
  1        0.690811000      4.797897000     -1.135469000
  1       -0.655289000      4.724463000      2.942512000
  1        0.373542000      5.948439000      1.043384000
  6       -1.029077000     -0.311771000      1.604967000
  6       -1.815266000     -1.476364000      1.687091000
  6       -0.068443000     -0.118392000      2.617188000
  6       -1.661893000     -2.387298000      2.727131000
  1       -2.559898000     -1.666274000      0.921114000
  6        0.099033000     -1.030280000      3.656035000
  1        0.566020000      0.763642000      2.579210000
  6       -0.703263000     -2.168589000      3.714834000
  1       -2.292009000     -3.271850000      2.768118000
  1        0.845696000     -0.848709000      4.425579000
  1       -0.585214000     -2.879219000      4.529115000
