6
NCMe
6       -0.000007000     -0.000003000     -1.174828000
1        0.000014000      1.028772000     -1.551087000
1       -0.891179000     -0.514395000     -1.551184000
1        0.891174000     -0.514376000     -1.551190000
6       -0.000003000     -0.000084000      0.272939000
7        0.000001000      0.000086000      1.434501000
2
N2
7        0.000000000      0.000000000      0.552303000
7        0.000000000      0.000000000     -0.552303000
19
3-diazo
6        2.972881000     -0.930797000      0.000081000
1        3.596681000     -1.819405000      0.000102000
7        3.614346000      0.200353000      0.000094000
6        1.531594000     -0.967000000      0.000052000
1        1.128379000     -1.979894000     -0.000007000
6        0.704899000      0.099952000      0.000084000
1        1.141564000      1.103456000      0.000151000
6       -0.752382000      0.062428000      0.000036000
6       -1.496764000     -1.130252000     -0.000030000
6       -1.459195000      1.276121000      0.000058000
6       -2.884327000     -1.103601000     -0.000073000
1       -0.985024000     -2.092667000     -0.000052000
6       -2.849045000      1.301841000      0.000014000
1       -0.897116000      2.211048000      0.000110000
6       -3.571018000      0.111380000     -0.000051000
1       -3.438843000     -2.041293000     -0.000123000
1       -3.370609000      2.258208000      0.000032000
1       -4.659649000      0.127470000     -0.000084000
7        4.143675000      1.215367000      0.000097000
70
2a
46      -0.280045000     -0.179995000      0.555558000
15      -2.391371000      0.065781000     -0.469421000
15       0.490077000      0.906213000     -1.292350000
9        1.750555000     -2.516503000      0.058325000
9        5.712068000     -0.989362000      2.035426000
9        1.834730000      1.620708000      2.348201000
6       -2.170646000      1.187305000     -1.921693000
1       -3.005367000      1.064770000     -2.624345000
1       -2.175527000      2.229046000     -1.571965000
6       -0.838535000      0.842378000     -2.574594000
1       -0.585476000      1.539476000     -3.385190000
1       -0.867285000     -0.171688000     -2.997416000
6        1.696273000     -0.424598000      1.165467000
6        2.382214000     -1.557253000      0.761646000
6        3.727979000     -1.764750000      1.030232000
6        4.424302000     -0.808125000      1.756023000
6        3.768986000      0.332130000      2.196482000
6        2.421105000      0.497512000      1.897325000
6       -3.749610000      0.690952000      0.559847000
6       -4.667122000     -0.191205000      1.141515000
1       -4.632268000     -1.255135000      0.907438000
6       -5.635497000      0.288958000      2.017845000
1       -6.350384000     -0.402659000      2.460313000
6       -5.691943000      1.646189000      2.322577000
1       -6.451616000      2.019929000      3.006925000
6       -4.771755000      2.525991000      1.756850000
1       -4.809549000      3.586955000      1.997048000
6       -3.797872000      2.052105000      0.884802000
1       -3.075637000      2.750911000      0.461863000
6       -2.924832000     -1.513942000     -1.195860000
6       -4.133400000     -1.608232000     -1.897612000
1       -4.789973000     -0.740785000     -1.974342000
6       -4.500686000     -2.810883000     -2.489170000
1       -5.442606000     -2.882418000     -3.030131000
6       -3.662578000     -3.921343000     -2.392550000
1       -3.952334000     -4.860933000     -2.860078000
6       -2.457263000     -3.831402000     -1.703322000
1       -1.801188000     -4.696954000     -1.631335000
6       -2.088285000     -2.630661000     -1.101927000
1       -1.142413000     -2.557845000     -0.560824000
6        2.007084000      0.229175000     -2.015993000
6        1.938612000     -0.942618000     -2.776952000
1        0.977386000     -1.406715000     -2.999889000
6        3.106575000     -1.542421000     -3.235998000
1        3.047940000     -2.452678000     -3.829806000
6        4.345535000     -0.983377000     -2.932476000
1        5.258252000     -1.456171000     -3.290882000
6        4.417884000      0.179011000     -2.167656000
1        5.384582000      0.616782000     -1.924956000
6        3.253888000      0.783816000     -1.706007000
1        3.319895000      1.686367000     -1.098839000
6        0.730161000      2.680295000     -0.989577000
6        1.270065000      3.498989000     -1.990319000
1        1.614022000      3.067500000     -2.930945000
6        1.377704000      4.868650000     -1.780781000
1        1.804345000      5.501926000     -2.556416000
6        0.937585000      5.429229000     -0.582569000
1        1.022705000      6.502776000     -0.422959000
6        0.386844000      4.621457000      0.407738000
1        0.036725000      5.058427000      1.341137000
6        0.283828000      3.247856000      0.206762000
1       -0.144603000      2.609413000      0.979671000
9        4.439203000      1.245403000      2.899335000
9        4.359768000     -2.859783000      0.608409000
7       -1.097447000     -1.190680000      2.220909000
6       -1.620825000     -1.731318000      3.099397000
6       -2.276870000     -2.402271000      4.193965000
1       -2.097763000     -3.481024000      4.127657000
1       -3.355076000     -2.211641000      4.150630000
1       -1.883537000     -2.031087000      5.146622000
83
I1-N
46      -0.831258000      0.128760000     -0.223391000
15      -3.133778000      0.476538000      0.147771000
15      -1.176586000     -1.839507000      0.894301000
9        1.419692000      0.816451000      1.848944000
9        5.316474000     -0.820672000     -0.162361000
9        1.212918000     -1.327527000     -2.363915000
6       -3.814536000     -1.086551000      0.864607000
1       -4.758412000     -0.880678000      1.386752000
1       -4.032101000     -1.776976000      0.037626000
6       -2.773214000     -1.675173000      1.806339000
1       -3.076503000     -2.658394000      2.191849000
1       -2.608751000     -1.009196000      2.665587000
6        1.208775000     -0.277082000     -0.243246000
6        1.983590000      0.155120000      0.819578000
6        3.358418000     -0.027629000      0.877202000
6        3.996754000     -0.664266000     -0.177357000
6        3.256696000     -1.102588000     -1.265634000
6        1.880862000     -0.902902000     -1.276226000
6       -4.146091000      0.909819000     -1.295466000
6       -4.658142000      2.197430000     -1.479990000
1       -4.516189000      2.961891000     -0.716983000
6       -5.361615000      2.506423000     -2.640652000
1       -5.765837000      3.508330000     -2.774208000
6       -5.550324000      1.538672000     -3.622961000
1       -6.104207000      1.782576000     -4.527896000
6       -5.025060000      0.259255000     -3.451604000
1       -5.163773000     -0.497393000     -4.221870000
6       -4.318342000     -0.055039000     -2.297121000
1       -3.897866000     -1.055470000     -2.178778000
6       -3.393635000      1.733171000      1.434816000
6       -4.682784000      2.060146000      1.874525000
1       -5.552543000      1.585701000      1.418335000
6       -4.854167000      2.998089000      2.885534000
1       -5.857415000      3.255176000      3.220589000
6       -3.743342000      3.605986000      3.469381000
1       -3.881316000      4.340314000      4.261241000
6       -2.459681000      3.276264000      3.045305000
1       -1.592662000      3.746429000      3.505890000
6       -2.282674000      2.342309000      2.027636000
1       -1.275994000      2.075631000      1.697641000
6        0.121821000     -2.285975000      2.073249000
6        0.202067000     -1.604946000      3.292055000
1       -0.555908000     -0.870785000      3.567280000
6        1.273647000     -1.836079000      4.147376000
1        1.330857000     -1.305565000      5.096064000
6        2.273381000     -2.736931000      3.787027000
1        3.113481000     -2.912775000      4.456559000
6        2.201371000     -3.409711000      2.569048000
1        2.983655000     -4.110698000      2.283609000
6        1.131334000     -3.184998000      1.710467000
1        1.090996000     -3.701510000      0.751337000
6       -1.427670000     -3.232718000     -0.239815000
6       -1.664281000     -4.515438000      0.270839000
1       -1.643206000     -4.692086000      1.346833000
6       -1.918427000     -5.569081000     -0.598836000
1       -2.095939000     -6.566536000     -0.200965000
6       -1.946122000     -5.347605000     -1.975186000
1       -2.146924000     -6.175633000     -2.652785000
6       -1.721032000     -4.072630000     -2.485430000
1       -1.746184000     -3.899084000     -3.559565000
6       -1.460765000     -3.013730000     -1.619536000
1       -1.286785000     -2.010781000     -2.011939000
9        4.077392000      0.427863000      1.902712000
9        3.882710000     -1.671207000     -2.295880000
6        0.946444000      3.698124000     -0.392324000
1        0.476206000      4.518256000      0.146454000
7        0.149953000      2.801027000     -0.845015000
6        2.381009000      3.583140000     -0.558408000
1        2.950988000      4.330591000     -0.007683000
6        2.987664000      2.636667000     -1.303802000
1        2.366169000      1.942871000     -1.879293000
6        4.421568000      2.407980000     -1.424587000
6        5.357302000      2.943041000     -0.524756000
6        4.884469000      1.566307000     -2.448914000
6        6.710222000      2.663261000     -0.665497000
1        5.022233000      3.566940000      0.303442000
6        6.238468000      1.287900000     -2.588164000
1        4.163365000      1.131157000     -3.142476000
6        7.157368000      1.837894000     -1.697224000
1        7.422904000      3.082447000      0.043300000
1        6.577009000      0.635319000     -3.391565000
1        8.218635000      1.616822000     -1.798879000
7       -0.498346000      1.947296000     -1.299923000
83
I1-C
46       0.610115000      0.162538000      0.128651000
15       2.963389000      0.147145000     -0.075655000
15       0.790012000     -2.074393000     -0.378374000
9       -1.258039000      0.583335000     -2.293246000
9       -5.566806000     -0.033695000     -0.555287000
9       -1.858920000     -0.593942000      2.249866000
6        3.489933000     -1.625292000     -0.138233000
1        4.512465000     -1.697948000     -0.532173000
1        3.493412000     -2.024976000      0.885643000
6        2.500039000     -2.384509000     -1.009890000
1        2.694101000     -3.465959000     -0.999943000
1        2.554290000     -2.043071000     -2.053049000
6       -1.452299000     -0.050573000     -0.019655000
6       -2.032137000      0.240716000     -1.242484000
6       -3.404566000      0.243487000     -1.449868000
6       -4.246203000     -0.074844000     -0.392947000
6       -3.704580000     -0.378229000      0.847183000
6       -2.323591000     -0.358200000      1.007913000
6        3.946820000      0.983983000      1.201295000
6        4.474226000      2.262481000      0.989094000
1        4.390855000      2.738293000      0.012012000
6        5.117007000      2.932178000      2.026166000
1        5.531216000      3.923758000      1.851764000
6        5.232238000      2.336923000      3.279219000
1        5.738110000      2.861686000      4.087772000
6        4.693999000      1.070648000      3.500059000
1        4.777918000      0.603868000      4.479927000
6        4.045969000      0.398489000      2.470133000
1        3.613502000     -0.584639000      2.660294000
6        3.467040000      0.811348000     -1.694177000
6        4.818179000      0.884614000     -2.056390000
1        5.591018000      0.575525000     -1.351518000
6        5.176295000      1.359262000     -3.312356000
1        6.227451000      1.416968000     -3.589067000
6        4.191441000      1.758420000     -4.215365000
1        4.476649000      2.131273000     -5.197667000
6        2.846890000      1.676942000     -3.866523000
1        2.077488000      1.983980000     -4.572636000
6        2.482952000      1.203127000     -2.608372000
1        1.426958000      1.130828000     -2.335612000
6       -0.390766000     -2.709800000     -1.595742000
6       -0.225929000     -2.359316000     -2.940612000
1        0.642407000     -1.782500000     -3.260333000
6       -1.187144000     -2.724214000     -3.876318000
1       -1.052200000     -2.453322000     -4.921921000
6       -2.320188000     -3.428619000     -3.475738000
1       -3.072533000     -3.710968000     -4.210035000
6       -2.494228000     -3.767342000     -2.135766000
1       -3.380978000     -4.314069000     -1.820082000
6       -1.536226000     -3.405999000     -1.194305000
1       -1.685664000     -3.665033000     -0.146152000
6        0.688661000     -3.082596000      1.129233000
6        0.745487000     -4.480845000      1.055645000
1        0.779194000     -4.979466000      0.086020000
6        0.755571000     -5.235870000      2.222610000
1        0.793590000     -6.321924000      2.161938000
6        0.721760000     -4.603994000      3.465233000
1        0.731293000     -5.199827000      4.376370000
6        0.679261000     -3.215482000      3.543101000
1        0.658045000     -2.720861000      4.512454000
6        0.662443000     -2.454635000      2.377906000
1        0.628664000     -1.365894000      2.434816000
9       -3.928411000      0.573860000     -2.630353000
9       -4.514768000     -0.649787000      1.869970000
6        0.433743000      2.300493000      0.919772000
1        1.232032000      2.259675000      1.669035000
7        0.843348000      3.050170000     -0.131776000
6       -0.946656000      2.526589000      1.372653000
1       -1.149835000      2.018095000      2.315983000
6       -1.925582000      3.128000000      0.681085000
1       -1.701671000      3.569681000     -0.296062000
6       -3.342204000      3.098696000      1.038300000
6       -3.807527000      2.697015000      2.300448000
6       -4.287143000      3.384775000      0.041242000
6       -5.168394000      2.560374000      2.542071000
1       -3.096816000      2.486836000      3.100097000
6       -5.648970000      3.239531000      0.281640000
1       -3.936898000      3.697030000     -0.944068000
6       -6.095286000      2.821955000      1.533086000
1       -5.510024000      2.240046000      3.525493000
1       -6.364266000      3.449994000     -0.512247000
1       -7.160709000      2.704594000      1.724845000
7        1.157475000      3.628815000     -1.044165000
83
I1-alkene
46       0.053091000     -0.080585000      0.352547000
15      -2.150273000      0.083025000     -0.538675000
15       0.616892000      1.044417000     -1.587278000
9        2.089175000     -2.391468000     -0.258636000
9        6.210951000     -0.689380000      1.170658000
9        2.365375000      1.932997000      1.645550000
6       -2.081037000      1.197396000     -2.014809000
1       -2.968847000      1.021665000     -2.637133000
1       -2.105370000      2.242136000     -1.676078000
6       -0.794269000      0.910238000     -2.772358000
1       -0.637040000      1.622025000     -3.594603000
1       -0.804077000     -0.101621000     -3.199876000
6        2.107763000     -0.230053000      0.711497000
6        2.772925000     -1.377020000      0.308082000
6        4.142072000     -1.556584000      0.448932000
6        4.897598000     -0.542617000      1.021542000
6        4.274131000      0.625539000      1.433008000
6        2.900350000      0.761866000      1.263082000
6       -3.500321000      0.683806000      0.517911000
6       -4.241580000     -0.212371000      1.298554000
1       -4.094581000     -1.287373000      1.190916000
6       -5.175552000      0.263771000      2.212860000
1       -5.750221000     -0.440259000      2.811931000
6       -5.376123000      1.634180000      2.357745000
1       -6.108217000      2.005335000      3.072753000
6       -4.638233000      2.530439000      1.588525000
1       -4.792138000      3.602358000      1.698893000
6       -3.697538000      2.060552000      0.676957000
1       -3.113361000      2.775977000      0.098479000
6       -2.672679000     -1.507843000     -1.256912000
6       -4.000897000     -1.734318000     -1.635573000
1       -4.758373000     -0.969388000     -1.461129000
6       -4.357228000     -2.939000000     -2.231700000
1       -5.392502000     -3.114646000     -2.518758000
6       -3.392055000     -3.918695000     -2.460229000
1       -3.676306000     -4.862220000     -2.923235000
6       -2.065252000     -3.690991000     -2.105045000
1       -1.307564000     -4.451109000     -2.288945000
6       -1.705551000     -2.487688000     -1.504830000
1       -0.666217000     -2.297877000     -1.230236000
6        2.117628000      0.482340000     -2.430199000
6        2.079063000     -0.722065000     -3.142198000
1        1.140655000     -1.262910000     -3.268240000
6        3.246977000     -1.247039000     -3.684649000
1        3.210815000     -2.181723000     -4.241142000
6        4.458281000     -0.581369000     -3.510788000
1        5.373053000     -0.997217000     -3.929584000
6        4.500577000      0.615523000     -2.799218000
1        5.446426000      1.135926000     -2.658791000
6        3.335707000      1.147882000     -2.256775000
1        3.380227000      2.077246000     -1.689029000
6        0.731744000      2.832103000     -1.279638000
6        1.113021000      3.705879000     -2.305786000
1        1.428681000      3.315772000     -3.273909000
6        1.093841000      5.078710000     -2.088132000
1        1.397455000      5.755241000     -2.884870000
6        0.683538000      5.586404000     -0.856170000
1        0.668259000      6.662423000     -0.691393000
6        0.291422000      4.722066000      0.161669000
1       -0.034177000      5.114801000      1.123609000
6        0.316729000      3.346883000     -0.048542000
1        0.017252000      2.663214000      0.746819000
9        5.001755000      1.601396000      1.976412000
9        4.740215000     -2.675737000      0.042425000
6       -0.767353000     -0.682157000      2.483457000
1       -1.850909000     -0.639845000      2.342555000
6       -0.134295000     -1.856077000      2.125770000
1        0.924031000     -2.009346000      2.341334000
6       -0.853521000     -2.971945000      1.596942000
1       -1.935291000     -3.009989000      1.484808000
6       -0.211099000      0.387619000      3.318743000
6       -0.923046000      1.594409000      3.406834000
6        0.978441000      0.252156000      4.049202000
6       -0.438682000      2.651625000      4.167201000
1       -1.866016000      1.692978000      2.863788000
6        1.458579000      1.309914000      4.811413000
1        1.530847000     -0.686738000      4.022712000
6        0.758460000      2.514599000      4.867586000
1       -1.000837000      3.582882000      4.219695000
1        2.383718000      1.190882000      5.373481000
1        1.137452000      3.339305000      5.468863000
7       -0.207348000     -3.998655000      1.116892000
7        0.346123000     -4.896314000      0.685944000
81
I2
46       0.152080000      0.004514000     -0.286685000
15      -1.198922000      1.905378000      0.038823000
15       1.825123000      1.352053000      0.752714000
9        2.532902000     -0.646375000     -2.351225000
9        4.318443000     -4.610291000     -0.604055000
9        0.484408000     -2.755409000      1.353472000
6       -0.262679000      3.097806000      1.102386000
1       -0.704727000      4.098901000      1.008865000
1       -0.367028000      2.784981000      2.151121000
6        1.202183000      3.091045000      0.682191000
1        1.810878000      3.747378000      1.319324000
1        1.298929000      3.442404000     -0.355780000
6        1.449201000     -1.613624000     -0.481835000
6        2.450302000     -1.631645000     -1.437094000
6        3.424256000     -2.620040000     -1.494957000
6        3.394553000     -3.652756000     -0.569373000
6        2.391581000     -3.685866000      0.389365000
6        1.440244000     -2.673878000      0.406680000
6       -2.788998000      1.567706000      0.852570000
6       -3.974255000      1.480881000      0.114458000
1       -3.982773000      1.737240000     -0.944823000
6       -5.150691000      1.060391000      0.728724000
1       -6.069283000      0.997551000      0.147288000
6       -5.151789000      0.717545000      2.078483000
1       -6.072578000      0.383274000      2.554630000
6       -3.971206000      0.788309000      2.815034000
1       -3.965715000      0.515084000      3.868721000
6       -2.792048000      1.203124000      2.204896000
1       -1.872369000      1.231123000      2.790117000
6       -1.532743000      2.814912000     -1.497802000
6       -2.278585000      4.000498000     -1.487872000
1       -2.700438000      4.374094000     -0.553966000
6       -2.490935000      4.695371000     -2.672259000
1       -3.075684000      5.613511000     -2.663836000
6       -1.956924000      4.216750000     -3.868417000
1       -2.126026000      4.764042000     -4.794353000
6       -1.209108000      3.043408000     -3.882702000
1       -0.790205000      2.671361000     -4.815982000
6       -0.997614000      2.340995000     -2.698899000
1       -0.408385000      1.421578000     -2.699245000
6        3.503943000      1.337652000      0.057777000
6        3.939935000      2.312295000     -0.844334000
1        3.314735000      3.172883000     -1.079227000
6        5.185897000      2.189217000     -1.454088000
1        5.522830000      2.955464000     -2.150266000
6        5.996578000      1.092427000     -1.176496000
1        6.967195000      0.995553000     -1.660140000
6        5.565824000      0.117582000     -0.278328000
1        6.196121000     -0.742772000     -0.057766000
6        4.326045000      0.238633000      0.338761000
1        3.990340000     -0.532142000      1.035697000
6        2.033705000      1.017108000      2.531096000
6        2.927385000      1.775257000      3.297320000
1        3.529101000      2.553085000      2.824775000
6        3.053040000      1.532884000      4.659921000
1        3.747546000      2.124374000      5.254081000
6        2.290823000      0.533244000      5.264139000
1        2.392692000      0.344765000      6.331700000
6        1.403524000     -0.225185000      4.506777000
1        0.812335000     -1.008379000      4.978190000
6        1.274587000      0.014865000      3.140390000
1        0.587394000     -0.582331000      2.538541000
9        4.393781000     -2.582683000     -2.409440000
9        2.357450000     -4.685209000      1.271316000
6       -1.307277000     -1.014459000     -1.171248000
1       -1.301627000     -1.114193000     -2.266554000
6       -2.401705000     -1.591367000     -0.537055000
1       -2.480533000     -1.553675000      0.552245000
6       -3.441689000     -2.105357000     -1.292474000
1       -3.293052000     -2.141268000     -2.375979000
6       -4.711891000     -2.562242000     -0.823482000
6       -5.076496000     -2.532148000      0.540098000
6       -5.639227000     -3.038945000     -1.772791000
6       -6.328852000     -2.968420000      0.931308000
1       -4.376247000     -2.160067000      1.286246000
6       -6.889522000     -3.479966000     -1.373761000
1       -5.356233000     -3.054221000     -2.824622000
6       -7.233510000     -3.443342000     -0.022563000
1       -6.610066000     -2.940601000      1.982058000
1       -7.600248000     -3.850675000     -2.109106000
1       -8.217337000     -3.785922000      0.293407000
83
TS-I1C-I2
46      -0.556990000      0.046953000     -0.333029000
15      -2.700449000      0.612945000      0.498191000
15      -0.857933000     -1.852372000      1.012102000
9        2.070233000      0.460534000      1.337008000
9        5.230626000     -2.179517000     -0.892914000
9        0.934579000     -1.723075000     -2.706231000
6       -3.414577000     -0.912454000      1.259370000
1       -4.299603000     -0.666423000      1.860768000
1       -3.751487000     -1.549089000      0.426943000
6       -2.340500000     -1.602536000      2.086440000
1       -2.681495000     -2.572280000      2.473105000
1       -2.053999000     -0.979942000      2.945679000
6        1.381710000     -0.632587000     -0.652117000
6        2.351877000     -0.354065000      0.297097000
6        3.642790000     -0.858889000      0.242665000
6        3.998880000     -1.682551000     -0.816211000
6        3.065932000     -1.968782000     -1.802187000
6        1.786152000     -1.433146000     -1.704657000
6       -3.975162000      1.238807000     -0.637621000
6       -4.763638000      2.358737000     -0.364387000
1       -4.666217000      2.882250000      0.586018000
6       -5.665156000      2.822538000     -1.319173000
1       -6.274687000      3.698013000     -1.102199000
6       -5.780295000      2.175208000     -2.546083000
1       -6.481238000      2.546030000     -3.292011000
6       -4.994339000      1.058067000     -2.823642000
1       -5.080722000      0.553239000     -3.784194000
6       -4.089298000      0.594414000     -1.876039000
1       -3.458270000     -0.267888000     -2.103272000
6       -2.535761000      1.794092000      1.875112000
6       -3.551654000      1.965797000      2.823987000
1       -4.484366000      1.407076000      2.743517000
6       -3.379893000      2.861190000      3.873991000
1       -4.172142000      2.990545000      4.609255000
6       -2.195431000      3.586744000      3.987752000
1       -2.063929000      4.285451000      4.812178000
6       -1.180666000      3.420562000      3.049661000
1       -0.254036000      3.984969000      3.137443000
6       -1.348354000      2.524925000      1.997257000
1       -0.553571000      2.387620000      1.260038000
6        0.526283000     -2.341744000      2.080164000
6        0.809100000     -1.569518000      3.212248000
1        0.156648000     -0.741468000      3.494580000
6        1.948873000     -1.827339000      3.965399000
1        2.164158000     -1.222704000      4.844658000
6        2.817914000     -2.849772000      3.590168000
1        3.712920000     -3.047267000      4.177728000
6        2.543241000     -3.618570000      2.461759000
1        3.221322000     -4.416004000      2.162534000
6        1.403985000     -3.364222000      1.704325000
1        1.204797000     -3.960431000      0.813731000
6       -1.313519000     -3.299375000      0.006283000
6       -1.557112000     -4.536061000      0.618048000
1       -1.422814000     -4.651969000      1.694303000
6       -1.962033000     -5.622415000     -0.147721000
1       -2.143070000     -6.583409000      0.330709000
6       -2.135729000     -5.480975000     -1.524238000
1       -2.451661000     -6.334929000     -2.121221000
6       -1.906900000     -4.252261000     -2.135102000
1       -2.046357000     -4.139428000     -3.208850000
6       -1.496463000     -3.161861000     -1.371930000
1       -1.311418000     -2.196766000     -1.844604000
9        4.537158000     -0.568726000      1.187000000
9        3.410955000     -2.744718000     -2.829219000
6       -0.237959000      1.492860000     -1.841209000
1       -0.652335000      1.071399000     -2.767486000
7       -1.443600000      2.735208000     -1.697420000
6        0.964926000      2.300012000     -2.065250000
1        1.166651000      2.638811000     -3.084490000
6        1.822948000      2.574089000     -1.062342000
1        1.583171000      2.181514000     -0.071688000
6        3.095370000      3.272679000     -1.157292000
6        3.446109000      4.086883000     -2.245750000
6        4.020400000      3.095328000     -0.116594000
6        4.692618000      4.694765000     -2.291659000
1        2.731404000      4.258726000     -3.049596000
6        5.271326000      3.696942000     -0.170023000
1        3.749789000      2.461682000      0.729176000
6        5.609385000      4.497609000     -1.258221000
1        4.953607000      5.328659000     -3.137382000
1        5.984118000      3.543128000      0.638088000
1        6.586923000      4.975018000     -1.301108000
7       -2.039479000      3.606389000     -1.354690000
81
I3
46       0.281042000     -0.126927000     -0.144443000
15      -1.171024000      1.667737000     -0.057879000
15       1.784112000      1.260676000      1.007202000
9        1.160262000     -1.210715000     -3.283619000
9        4.659342000     -2.637364000     -0.536284000
9        0.276129000     -2.996173000      1.032701000
6       -0.420712000      2.880476000      1.122498000
1       -0.906674000      3.859509000      1.012789000
1       -0.630146000      2.517413000      2.140222000
6        1.081780000      2.966293000      0.881418000
1        1.563136000      3.645872000      1.596747000
1        1.297051000      3.340312000     -0.130781000
6        0.565804000     -2.081607000     -1.159538000
6        1.551609000     -1.748027000     -2.132974000
6        2.899708000     -1.953185000     -1.938363000
6        3.361751000     -2.474568000     -0.727749000
6        2.458304000     -2.791624000      0.265406000
6        1.091309000     -2.578852000      0.063764000
6       -2.828282000      1.292095000      0.571087000
6       -3.991005000      1.512468000     -0.171753000
1       -3.935391000      1.970428000     -1.158666000
6       -5.230312000      1.153521000      0.353900000
1       -6.133912000      1.334111000     -0.226355000
6       -5.313089000      0.559299000      1.609098000
1       -6.283079000      0.275522000      2.014444000
6       -4.152320000      0.312092000      2.342625000
1       -4.214472000     -0.168138000      3.317849000
6       -2.914115000      0.670315000      1.825717000
1       -2.005063000      0.458644000      2.394184000
6       -1.327173000      2.564804000     -1.629536000
6       -1.972947000      3.806871000     -1.688629000
1       -2.412671000      4.240096000     -0.789457000
6       -2.061572000      4.485901000     -2.898018000
1       -2.567198000      5.448835000     -2.942124000
6       -1.501738000      3.935676000     -4.050455000
1       -1.571618000      4.471487000     -4.995622000
6       -0.850970000      2.706934000     -3.995544000
1       -0.409218000      2.280557000     -4.894420000
6       -0.762868000      2.020761000     -2.787065000
1       -0.245928000      1.060580000     -2.733875000
6        3.427862000      1.250291000      0.232645000
6        3.490901000      1.513190000     -1.143986000
1        2.589565000      1.804732000     -1.688546000
6        4.694940000      1.390157000     -1.825501000
1        4.735656000      1.598179000     -2.893390000
6        5.843617000      0.986629000     -1.144347000
1        6.785414000      0.880962000     -1.680088000
6        5.784473000      0.713779000      0.218473000
1        6.678710000      0.396972000      0.752600000
6        4.580477000      0.841334000      0.908812000
1        4.544606000      0.620359000      1.975379000
6        1.984086000      0.938095000      2.782776000
6        2.614197000      1.858842000      3.628889000
1        3.016985000      2.788601000      3.224824000
6        2.737727000      1.582401000      4.985453000
1        3.228303000      2.298684000      5.642114000
6        2.232944000      0.390305000      5.503891000
1        2.329525000      0.178422000      6.567470000
6        1.605815000     -0.528607000      4.667638000
1        1.211350000     -1.458698000      5.072975000
6        1.479890000     -0.255717000      3.308005000
1        0.987399000     -0.969966000      2.645085000
9        3.773843000     -1.618471000     -2.876294000
9        2.879496000     -3.274074000      1.425058000
6       -0.801118000     -1.615827000     -1.333009000
1       -1.006785000     -1.217585000     -2.328896000
6       -1.970719000     -2.118111000     -0.644368000
1       -1.836548000     -2.672116000      0.283769000
6       -3.216811000     -1.870434000     -1.107453000
1       -3.311612000     -1.317374000     -2.048821000
6       -4.473836000     -2.269499000     -0.491137000
6       -4.549769000     -2.896051000      0.764904000
6       -5.673301000     -2.000273000     -1.169229000
6       -5.777943000     -3.245491000      1.310182000
1       -3.636783000     -3.106731000      1.322241000
6       -6.902681000     -2.348160000     -0.622091000
1       -5.627956000     -1.504120000     -2.139840000
6       -6.960576000     -2.974172000      0.621153000
1       -5.815443000     -3.730849000      2.284527000
1       -7.819190000     -2.128650000     -1.168053000
1       -7.921351000     -3.248671000      1.053756000
81
4a
46      -0.605669000      0.974569000     -0.966527000
6        1.101113000      2.376612000     -0.771821000
6        0.982014000      2.362444000     -3.339605000
6        2.023635000      1.474802000     -3.625787000
6        0.367211000      2.958710000     -4.446749000
6        2.454602000      1.225273000     -4.918685000
6        0.772893000      2.715677000     -5.748797000
6        1.821829000      1.840721000     -5.988041000
1        2.086127000      1.911071000     -0.753610000
15      -1.659234000     -0.545941000      0.472096000
15      -1.704691000     -0.195633000     -2.672562000
6       -2.973093000     -1.385238000     -0.526562000
1       -3.333579000     -2.282970000     -0.006419000
1       -3.817730000     -0.685094000     -0.612147000
6       -2.411821000     -1.723096000     -1.902443000
1       -1.594603000     -2.455911000     -1.823316000
1       -3.179811000     -2.157228000     -2.556403000
6       -2.480317000      0.141609000      1.939446000
6       -2.094836000     -0.169846000      3.245227000
6       -3.467430000      1.113302000      1.723190000
6       -2.713433000      0.460769000      4.322786000
1       -1.301456000     -0.894454000      3.428663000
6       -4.082594000      1.737527000      2.800777000
1       -3.753211000      1.383905000      0.704067000
6       -3.707598000      1.408580000      4.103734000
1       -2.407987000      0.212603000      5.338173000
1       -4.853558000      2.486051000      2.626016000
1       -4.188178000      1.900227000      4.947884000
6       -0.554885000     -1.888773000      1.006701000
6       -1.037219000     -2.999079000      1.712207000
6        0.797837000     -1.827478000      0.657078000
6       -0.171478000     -4.026171000      2.069287000
1       -2.090598000     -3.056683000      1.989262000
6        1.661767000     -2.859263000      1.014296000
1        1.170218000     -0.966352000      0.096083000
6        1.176919000     -3.956088000      1.721012000
1       -0.549768000     -4.886068000      2.619272000
1        2.713378000     -2.806654000      0.737935000
1        1.850842000     -4.764206000      2.000430000
6       -0.708722000     -0.752088000     -4.088045000
6       -0.956824000     -0.325607000     -5.395354000
6        0.397322000     -1.574109000     -3.827214000
6       -0.113310000     -0.722871000     -6.430219000
1       -1.802603000      0.326968000     -5.610692000
6        1.224748000     -1.982460000     -4.865851000
1        0.614129000     -1.889999000     -2.804620000
6        0.972591000     -1.553141000     -6.169104000
1       -0.303780000     -0.373260000     -7.444145000
1        2.079612000     -2.623123000     -4.656038000
1        1.633743000     -1.855754000     -6.979602000
6       -3.131969000      0.719235000     -3.330323000
6       -4.090566000      0.092536000     -4.137486000
6       -3.275878000      2.072938000     -3.011439000
6       -5.172440000      0.817786000     -4.622415000
1       -3.985450000     -0.961807000     -4.396239000
6       -4.362384000      2.795599000     -3.497506000
1       -2.532858000      2.558173000     -2.375901000
6       -5.307812000      2.168589000     -4.303301000
1       -5.913782000      0.328442000     -5.251584000
1       -4.468950000      3.849156000     -3.245200000
1       -6.157385000      2.733013000     -4.684038000
9       -0.666512000      3.781719000     -4.262948000
9        0.149015000      3.293590000     -6.768266000
9        2.198618000      1.571066000     -7.230047000
9        3.447157000      0.372691000     -5.142087000
9        2.613719000      0.792657000     -2.640680000
6        0.357519000      2.481930000      0.415583000
6        0.445337000      2.615029000     -2.005362000
1       -0.376947000      3.334457000     -1.982690000
6        0.817059000      2.105321000      1.754784000
6        0.084488000      2.554486000      2.862251000
6        1.933043000      1.283390000      1.978616000
6        0.456816000      2.202433000      4.155607000
1       -0.794045000      3.180600000      2.696976000
6        2.297326000      0.925100000      3.269516000
1        2.516050000      0.912311000      1.135482000
6        1.562089000      1.382561000      4.364215000
1       -0.128853000      2.560018000      5.001674000
1        3.161389000      0.280564000      3.424855000
1        1.850871000      1.097672000      5.374557000
1       -0.522941000      3.136616000      0.397548000
81
TS-I2-I3
46       0.214158000      0.140772000     -0.120909000
15      -1.093744000      2.044618000      0.141439000
15       1.894693000      1.446577000      0.959739000
9        1.736863000     -1.056507000     -2.655127000
9        2.971107000     -5.342280000     -1.231022000
9        0.258467000     -2.696093000      1.516030000
6       -0.190989000      3.241996000      1.221770000
1       -0.610998000      4.249586000      1.101530000
1       -0.332617000      2.943270000      2.270693000
6        1.286923000      3.196842000      0.850066000
1        1.883523000      3.864504000      1.485451000
1        1.434722000      3.519307000     -0.192247000
6        0.983526000     -1.781016000     -0.537164000
6        1.691900000     -2.007293000     -1.710660000
6        2.369177000     -3.190741000     -1.962235000
6        2.330288000     -4.202534000     -1.012095000
6        1.618800000     -4.023216000      0.168325000
6        0.954841000     -2.825067000      0.377812000
6       -2.689185000      1.628963000      0.902234000
6       -3.821025000      1.422402000      0.105516000
1       -3.793261000      1.657186000     -0.958711000
6       -4.985405000      0.906194000      0.666821000
1       -5.860827000      0.743520000      0.039698000
6       -5.027359000      0.587110000      2.021988000
1       -5.938571000      0.178684000      2.456894000
6       -3.898649000      0.777648000      2.816685000
1       -3.924277000      0.522295000      3.874592000
6       -2.730060000      1.286360000      2.259549000
1       -1.845251000      1.399293000      2.887091000
6       -1.416254000      2.934596000     -1.408276000
6       -2.179747000      4.108588000     -1.420957000
1       -2.616183000      4.486427000     -0.495311000
6       -2.389123000      4.785334000     -2.616489000
1       -2.986430000      5.695374000     -2.625996000
6       -1.836010000      4.298657000     -3.800720000
1       -2.002340000      4.831937000     -4.735306000
6       -1.073527000      3.134588000     -3.792753000
1       -0.642317000      2.755415000     -4.717527000
6       -0.864795000      2.450389000     -2.598016000
1       -0.268275000      1.535028000     -2.582434000
6        3.538651000      1.466008000      0.172895000
6        3.581072000      1.698753000     -1.208334000
1        2.655729000      1.888643000     -1.757043000
6        4.794956000      1.685856000     -1.884516000
1        4.819885000      1.874939000     -2.956361000
6        5.975318000      1.422709000     -1.190726000
1        6.925829000      1.405668000     -1.721366000
6        5.937149000      1.175270000      0.177902000
1        6.856618000      0.963371000      0.721273000
6        4.723236000      1.195809000      0.861375000
1        4.703695000      0.998004000      1.932610000
6        2.143674000      1.154116000      2.740059000
6        2.789088000      2.092321000      3.556206000
1        3.180640000      3.016849000      3.130698000
6        2.948459000      1.843065000      4.914422000
1        3.451769000      2.575410000      5.543268000
6        2.464688000      0.658965000      5.469109000
1        2.589185000      0.467867000      6.533782000
6        1.824335000     -0.278279000      4.664370000
1        1.446683000     -1.204167000      5.094829000
6        1.663103000     -0.031886000      3.303181000
1        1.164006000     -0.767084000      2.670870000
9        3.051910000     -3.372095000     -3.089233000
9        1.586115000     -5.000292000      1.070330000
6       -1.023661000     -1.071749000     -1.077054000
1       -0.934680000     -1.173077000     -2.166870000
6       -2.121566000     -1.723832000     -0.492872000
1       -2.248129000     -1.702612000      0.591599000
6       -3.116958000     -2.212612000     -1.302326000
1       -2.919207000     -2.233021000     -2.378134000
6       -4.425029000     -2.655987000     -0.900299000
6       -4.851920000     -2.653487000      0.442893000
6       -5.313912000     -3.099748000     -1.897248000
6       -6.126620000     -3.084440000      0.769384000
1       -4.182610000     -2.306855000      1.229089000
6       -6.587647000     -3.534073000     -1.564820000
1       -4.985693000     -3.096242000     -2.936324000
6       -6.995212000     -3.525346000     -0.231631000
1       -6.451207000     -3.076511000      1.808209000
1       -7.267370000     -3.877360000     -2.342082000
1       -7.997114000     -3.860306000      0.031236000
15
5-diazo
6        3.015055000     -0.930068000     -0.000093000
1        3.611899000     -1.838630000     -0.000300000
7        3.682668000      0.180315000      0.000168000
7        4.252187000      1.174901000      0.000680000
6        1.560980000     -0.936125000      0.000018000
6        0.800965000      0.243349000      0.000357000
6        0.894299000     -2.170681000     -0.000240000
6       -0.586557000      0.183706000      0.000410000
1        1.299730000      1.213132000      0.000586000
6       -0.494229000     -2.220633000     -0.000170000
1        1.479112000     -3.090653000     -0.000498000
6       -1.243830000     -1.046123000      0.000148000
1       -1.161672000      1.108738000      0.000662000
1       -0.994165000     -3.188426000     -0.000387000
1       -2.331521000     -1.088558000      0.000194000
79
I4-N
46      -0.768255000      0.034506000     -0.273054000
15      -3.052139000      0.437411000      0.140096000
15      -1.140648000     -1.885193000      0.915504000
9        1.582104000      0.742898000      1.669162000
9        5.316486000     -1.260204000     -0.327489000
9        1.138622000     -1.591351000     -2.420784000
6       -3.750295000     -1.044463000      0.998669000
1       -4.643330000     -0.752440000      1.567059000
1       -4.060083000     -1.783686000      0.247519000
6       -2.673157000     -1.618235000      1.909424000
1       -2.983662000     -2.569894000      2.362478000
1       -2.439441000     -0.914647000      2.720762000
6        1.256256000     -0.429587000     -0.361960000
6        2.083137000      0.004599000      0.659716000
6        3.442397000     -0.270356000      0.701933000
6        4.013362000     -0.996116000     -0.335102000
6        3.220456000     -1.436779000     -1.385345000
6        1.860939000     -1.145149000     -1.377824000
6       -4.057677000      0.797867000     -1.326676000
6       -4.302799000      2.121515000     -1.709340000
1       -3.974439000      2.946984000     -1.077640000
6       -4.972534000      2.390144000     -2.898853000
1       -5.168353000      3.422023000     -3.184906000
6       -5.391258000      1.344426000     -3.717242000
1       -5.917386000      1.557032000     -4.646329000
6       -5.129084000      0.026166000     -3.351484000
1       -5.445952000     -0.793801000     -3.993507000
6       -4.457710000     -0.249957000     -2.165533000
1       -4.241215000     -1.286967000     -1.905776000
6       -3.249597000      1.801901000      1.324753000
6       -4.515240000      2.292042000      1.670588000
1       -5.409345000      1.881422000      1.199673000
6       -4.631079000      3.308426000      2.611493000
1       -5.615442000      3.689549000      2.877270000
6       -3.489984000      3.837483000      3.213845000
1       -3.586595000      4.634298000      3.949433000
6       -2.230932000      3.346242000      2.883156000
1       -1.340000000      3.753852000      3.357643000
6       -2.109406000      2.328662000      1.940376000
1       -1.123678000      1.929302000      1.689700000
6        0.194474000     -2.375943000      2.033740000
6        0.374798000     -1.674901000      3.230867000
1       -0.327749000     -0.896044000      3.528857000
6        1.476197000     -1.946355000      4.034784000
1        1.611563000     -1.401424000      4.967256000
6        2.404472000     -2.909648000      3.645637000
1        3.267525000     -3.119356000      4.275085000
6        2.232768000     -3.602317000      2.449083000
1        2.958753000     -4.352474000      2.140791000
6        1.133825000     -3.335303000      1.640147000
1        1.013945000     -3.868443000      0.696932000
6       -1.538856000     -3.282750000     -0.168222000
6       -1.815285000     -4.541260000      0.380759000
1       -1.728145000     -4.703720000      1.455649000
6       -2.195945000     -5.587790000     -0.450312000
1       -2.404557000     -6.567327000     -0.023980000
6       -2.311478000     -5.382052000     -1.824772000
1       -2.611020000     -6.205305000     -2.471120000
6       -2.047938000     -4.129959000     -2.372027000
1       -2.142046000     -3.968962000     -3.444348000
6       -1.660265000     -3.078755000     -1.545331000
1       -1.454085000     -2.092256000     -1.964230000
9        4.208246000      0.165323000      1.701357000
9        3.773990000     -2.130092000     -2.379326000
6        0.768274000      3.721478000     -0.370524000
1        0.179311000      4.496848000      0.119150000
7        0.107858000      2.747815000     -0.869505000
7       -0.447661000      1.848159000     -1.358453000
6        2.223813000      3.778831000     -0.427833000
6        2.861541000      4.858785000      0.196025000
6        2.992159000      2.794479000     -1.065975000
6        4.247607000      4.948521000      0.186900000
1        2.260781000      5.621968000      0.689662000
6        4.377180000      2.893240000     -1.069673000
1        2.504573000      1.949457000     -1.555180000
6        5.009164000      3.967012000     -0.443290000
1        4.735945000      5.789175000      0.676657000
1        4.967824000      2.124516000     -1.565730000
1        6.095269000      4.038014000     -0.447751000
79
I4-C
46      -0.674804000      0.130407000     -0.353489000
15      -2.806885000      0.665966000      0.522627000
15      -0.889987000     -1.755003000      0.963467000
9        2.000888000      0.703744000      1.145923000
9        5.201604000     -1.654116000     -1.331464000
9        0.731661000     -1.676104000     -2.737462000
6       -3.460481000     -0.863840000      1.324365000
1       -4.310015000     -0.620021000      1.976183000
1       -3.832484000     -1.517161000      0.520863000
6       -2.331451000     -1.528019000      2.097390000
1       -2.628213000     -2.507406000      2.496849000
1       -2.018409000     -0.901201000      2.944033000
6        1.259080000     -0.505920000     -0.748559000
6        2.273806000     -0.103363000      0.103124000
6        3.598745000     -0.478607000     -0.067166000
6        3.937013000     -1.285091000     -1.145857000
6        2.952264000     -1.693679000     -2.033885000
6        1.638508000     -1.293407000     -1.818994000
6       -4.107793000      1.234759000     -0.612263000
6       -4.834063000      2.414294000     -0.428598000
1       -4.669811000      3.028895000      0.455549000
6       -5.758095000      2.817756000     -1.389401000
1       -6.318353000      3.739426000     -1.242625000
6       -5.957979000      2.051093000     -2.533029000
1       -6.677334000      2.373261000     -3.283934000
6       -5.232318000      0.875444000     -2.723354000
1       -5.385780000      0.277373000     -3.619781000
6       -4.304655000      0.471281000     -1.771414000
1       -3.725558000     -0.441321000     -1.929128000
6       -2.645798000      1.866405000      1.879448000
6       -3.716246000      2.145037000      2.738539000
1       -4.680404000      1.657235000      2.589373000
6       -3.553232000      3.050740000      3.780701000
1       -4.388896000      3.269412000      4.443031000
6       -2.322310000      3.674563000      3.977848000
1       -2.198723000      4.383463000      4.794794000
6       -1.249566000      3.389620000      3.137889000
1       -0.285197000      3.868910000      3.297250000
6       -1.409489000      2.486701000      2.090270000
1       -0.566152000      2.247974000      1.437041000
6        0.549343000     -2.196229000      1.973369000
6        0.808564000     -1.473839000      3.142991000
1        0.112194000     -0.709160000      3.489846000
6        1.979404000     -1.704276000      3.857082000
1        2.177226000     -1.139805000      4.766562000
6        2.898800000     -2.648433000      3.405956000
1        3.817205000     -2.823353000      3.963762000
6        2.646905000     -3.366163000      2.238887000
1        3.366496000     -4.099389000      1.878752000
6        1.478838000     -3.138823000      1.519410000
1        1.297587000     -3.688701000      0.595695000
6       -1.347953000     -3.205002000     -0.031874000
6       -1.482420000     -4.457697000      0.581299000
1       -1.251680000     -4.579447000      1.640245000
6       -1.903516000     -5.552415000     -0.163473000
1       -2.000951000     -6.525689000      0.314208000
6       -2.202822000     -5.403449000     -1.517120000
1       -2.531025000     -6.264055000     -2.097606000
6       -2.082531000     -4.158724000     -2.127421000
1       -2.318502000     -4.040669000     -3.183505000
6       -1.655426000     -3.059540000     -1.386939000
1       -1.544955000     -2.083900000     -1.861730000
9        4.548025000     -0.076338000      0.777123000
9        3.281743000     -2.449741000     -3.081316000
6       -0.378188000      1.758233000     -1.889981000
1       -0.670038000      1.144230000     -2.753108000
7       -1.342500000      2.697995000     -1.696821000
7       -2.129822000      3.469200000     -1.476467000
6        0.998584000      2.331978000     -1.913681000
6        1.904624000      1.842700000     -2.857803000
6        1.414522000      3.289526000     -0.985819000
6        3.220279000      2.292187000     -2.858905000
1        1.574195000      1.094669000     -3.579667000
6        2.728526000      3.746295000     -1.001335000
1        0.714629000      3.676604000     -0.243106000
6        3.637229000      3.243941000     -1.930044000
1        3.922061000      1.900150000     -3.593720000
1        3.046134000      4.493361000     -0.275798000
1        4.667348000      3.595649000     -1.932462000
77
I5
46      -0.035465000     -0.203550000     -0.312560000
15      -2.123705000      0.670917000      0.369355000
15      -0.617965000     -1.988966000      1.155866000
9        2.745805000     -0.496176000      1.288730000
9        5.277214000     -3.160562000     -1.615849000
9        1.005311000     -1.741464000     -2.927314000
6       -2.837568000     -0.446481000      1.666528000
1       -3.452757000      0.137078000      2.364711000
1       -3.512432000     -1.130345000      1.130901000
6       -1.752912000     -1.228283000      2.396573000
1       -2.187122000     -1.990762000      3.058040000
1       -1.142588000     -0.553975000      3.014926000
6        1.788634000     -1.076002000     -0.795931000
6        2.843059000     -1.114494000      0.098062000
6        4.018219000     -1.810534000     -0.152110000
6        4.160631000     -2.485961000     -1.355547000
6        3.132785000     -2.452612000     -2.288305000
6        1.975036000     -1.744034000     -1.992799000
6       -3.387315000      0.773901000     -0.930586000
6       -4.690636000      1.176192000     -0.613057000
1       -4.942872000      1.450963000      0.412146000
6       -5.659386000      1.230581000     -1.607278000
1       -6.672600000      1.542324000     -1.359759000
6       -5.333214000      0.886356000     -2.919055000
1       -6.094823000      0.932610000     -3.695742000
6       -4.039165000      0.486761000     -3.238424000
1       -3.785521000      0.219109000     -4.262608000
6       -3.064631000      0.428466000     -2.244724000
1       -2.047917000      0.113572000     -2.487307000
6       -2.015699000      2.340069000      1.083543000
6       -1.786391000      2.533515000      2.449270000
1       -1.747077000      1.683895000      3.131019000
6       -1.612449000      3.820867000      2.949659000
1       -1.441946000      3.965596000      4.015123000
6       -1.662402000      4.918451000      2.093759000
1       -1.528314000      5.923358000      2.490592000
6       -1.884161000      4.729646000      0.731136000
1       -1.920749000      5.584494000      0.057686000
6       -2.054024000      3.445779000      0.225520000
1       -2.218169000      3.301467000     -0.843480000
6        0.689171000     -2.856337000      2.072703000
6        0.958246000     -2.589414000      3.417993000
1        0.321952000     -1.916335000      3.991147000
6        2.053092000     -3.184456000      4.039802000
1        2.256575000     -2.973825000      5.088414000
6        2.885053000     -4.041260000      3.324807000
1        3.744028000     -4.499177000      3.812521000
6        2.616743000     -4.315751000      1.985184000
1        3.265134000     -4.984329000      1.420558000
6        1.524808000     -3.725594000      1.359624000
1        1.331045000     -3.931009000      0.304885000
6       -1.590251000     -3.295800000      0.343134000
6       -2.189319000     -4.312491000      1.096267000
1       -2.063066000     -4.339732000      2.179565000
6       -2.940340000     -5.295099000      0.462291000
1       -3.407293000     -6.084184000      1.049156000
6       -3.093192000     -5.270949000     -0.923851000
1       -3.679860000     -6.043760000     -1.417811000
6       -2.493420000     -4.266884000     -1.677577000
1       -2.608265000     -4.251722000     -2.759972000
6       -1.741908000     -3.278247000     -1.045655000
1       -1.258837000     -2.493779000     -1.631709000
9        4.996030000     -1.859919000      0.751559000
9        3.273981000     -3.096236000     -3.446674000
6        0.426353000      1.331457000     -1.470879000
1        0.260144000      1.252983000     -2.556213000
6        0.951731000      2.572524000     -1.057591000
6        1.107355000      3.627769000     -1.993367000
6        1.243135000      2.817339000      0.310517000
6        1.520205000      4.877932000     -1.573652000
1        0.882958000      3.435997000     -3.042103000
6        1.667369000      4.064441000      0.721286000
1        1.120799000      1.999059000      1.021464000
6        1.797595000      5.091667000     -0.220350000
1        1.631426000      5.690144000     -2.288221000
1        1.885183000      4.256403000      1.769805000
1        2.122786000      6.077494000      0.108286000
79
TS-I4C-I5
46      -0.607856000      0.107388000     -0.346175000
15      -2.749758000      0.637971000      0.513191000
15      -0.860537000     -1.803610000      0.992642000
9        2.044889000      0.597343000      1.221107000
9        5.192809000     -2.020621000     -1.053283000
9        0.846103000     -1.643629000     -2.764866000
6       -3.430637000     -0.905861000      1.268064000
1       -4.313571000     -0.679156000      1.879931000
1       -3.762206000     -1.545247000      0.435586000
6       -2.336151000     -1.580644000      2.082750000
1       -2.658537000     -2.556407000      2.470178000
1       -2.049625000     -0.956418000      2.940963000
6        1.330724000     -0.539946000     -0.727548000
6        2.318979000     -0.222086000      0.189311000
6        3.612735000     -0.718201000      0.111531000
6        3.956376000     -1.540086000     -0.953058000
6        3.006612000     -1.848163000     -1.916550000
6        1.719924000     -1.337209000     -1.788157000
6       -4.023919000      1.244552000     -0.633313000
6       -4.829244000      2.354906000     -0.369552000
1       -4.741847000      2.886102000      0.577414000
6       -5.735352000      2.799531000     -1.329120000
1       -6.357789000      3.667453000     -1.118780000
6       -5.838535000      2.142640000     -2.551734000
1       -6.543433000      2.498000000     -3.301423000
6       -5.034512000      1.036194000     -2.820944000
1       -5.110887000      0.524398000     -3.778645000
6       -4.124894000      0.591732000     -1.868723000
1       -3.480251000     -0.262035000     -2.089329000
6       -2.619858000      1.814017000      1.896204000
6       -3.664571000      1.994892000      2.811986000
1       -4.601170000      1.448380000      2.697715000
6       -3.515414000      2.883497000      3.870850000
1       -4.329281000      3.020189000      4.580635000
6       -2.325000000      3.591560000      4.027569000
1       -2.211420000      4.284342000      4.859611000
6       -1.281162000      3.413794000      3.124257000
1       -0.348897000      3.961968000      3.247779000
6       -1.427099000      2.525614000      2.062459000
1       -0.610377000      2.372322000      1.353964000
6        0.556115000     -2.248584000      2.036681000
6        0.840074000     -1.460152000      3.157099000
1        0.167121000     -0.652681000      3.450151000
6        2.004555000     -1.676675000      3.884948000
1        2.220136000     -1.060649000      4.756164000
6        2.898525000     -2.671327000      3.493634000
1        3.813601000     -2.834813000      4.060350000
6        2.623707000     -3.454435000      2.375218000
1        3.321934000     -4.228917000      2.062275000
6        1.459167000     -3.242313000      1.643800000
1        1.260207000     -3.848111000      0.759605000
6       -1.291598000     -3.262574000     -0.005121000
6       -1.473977000     -4.507858000      0.610565000
1       -1.303255000     -4.619974000      1.681924000
6       -1.862444000     -5.606761000     -0.145652000
1       -1.996139000     -6.574271000      0.335157000
6       -2.081235000     -5.469483000     -1.516052000
1       -2.384324000     -6.333022000     -2.105884000
6       -1.913524000     -4.232507000     -2.130400000
1       -2.088000000     -4.123117000     -3.199385000
6       -1.519062000     -3.129523000     -1.377059000
1       -1.378830000     -2.158708000     -1.853214000
9        4.524192000     -0.421890000      1.037528000
9        3.341982000     -2.621433000     -2.948948000
6       -0.247567000      1.515047000     -1.835685000
1       -0.644104000      1.127973000     -2.785897000
7       -1.461325000      2.848755000     -1.699257000
7       -2.106741000      3.639856000     -1.267098000
6        1.008884000      2.257124000     -2.008231000
6        1.744166000      2.051715000     -3.182752000
6        1.551970000      3.043952000     -0.983014000
6        3.020085000      2.590682000     -3.311414000
1        1.319609000      1.439359000     -3.978873000
6        2.806737000      3.614153000     -1.131921000
1        0.978469000      3.207089000     -0.070447000
6        3.547988000      3.377144000     -2.291269000
1        3.596010000      2.407357000     -4.216593000
1        3.219005000      4.234432000     -0.338262000
1        4.540538000      3.811537000     -2.398419000
77
6-benzylic complex  
46       0.297526000     -0.206233000      0.040297000
15      -1.040582000      1.664447000      0.172381000
15       1.948780000      1.110046000      1.068776000
6       -0.128204000      2.905130000      1.201497000
1       -0.546105000      3.906733000      1.033113000
1       -0.282062000      2.653896000      2.261209000
6        1.356328000      2.848817000      0.852924000
1        1.937972000      3.550379000      1.465069000
1        1.520961000      3.115547000     -0.202402000
6        0.397561000     -2.113778000     -1.095828000
6        1.244876000     -1.881752000     -2.220156000
6        2.587458000     -2.189835000     -2.179779000
6        3.165638000     -2.719421000     -1.012932000
6        2.381594000     -2.928165000      0.105530000
6        1.011273000     -2.617137000      0.085348000
6       -2.649884000      1.347527000      0.949470000
6       -3.816528000      1.232393000      0.185957000
1       -3.799670000      1.450590000     -0.881885000
6       -5.005548000      0.827476000      0.787153000
1       -5.909210000      0.739402000      0.186109000
6       -5.036664000      0.525363000      2.146116000
1       -5.965433000      0.194853000      2.608910000
6       -3.876252000      0.636157000      2.910543000
1       -3.894718000      0.396869000      3.972208000
6       -2.685768000      1.036344000      2.315575000
1       -1.779344000      1.089415000      2.920117000
6       -1.322892000      2.495063000     -1.418808000
6       -2.064912000      3.681341000     -1.488093000
1       -2.515606000      4.098409000     -0.586617000
6       -2.234749000      4.321373000     -2.709911000
1       -2.815522000      5.240501000     -2.762519000
6       -1.661720000      3.787962000     -3.864156000
1       -1.796927000      4.292884000     -4.819267000
6       -0.918079000      2.613772000     -3.799386000
1       -0.469918000      2.198235000     -4.700187000
6       -0.749998000      1.965941000     -2.578366000
1       -0.170741000      1.042633000     -2.517457000
6        3.577697000      0.980253000      0.269124000
6        3.632269000      1.148209000     -1.121635000
1        2.730439000      1.417087000     -1.676209000
6        4.830419000      0.967493000     -1.802147000
1        4.865944000      1.107292000     -2.881309000
6        5.979731000      0.597647000     -1.104542000
1        6.916597000      0.448175000     -1.638669000
6        5.927327000      0.412247000      0.273365000
1        6.821626000      0.119593000      0.821080000
6        4.730811000      0.600790000      0.961584000
1        4.700564000      0.450731000      2.040379000
6        2.194998000      0.889629000      2.855544000
6        2.856346000      1.847771000      3.634128000
1        3.254746000      2.752329000      3.173510000
6        3.023192000      1.639176000      4.998509000
1        3.538022000      2.385953000      5.600435000
6        2.534013000      0.476813000      5.593222000
1        2.665317000      0.318658000      6.662435000
6        1.879377000     -0.480899000      4.824309000
1        1.497285000     -1.389008000      5.287198000
6        1.709213000     -0.274706000      3.457939000
1        1.195444000     -1.021192000      2.849938000
6       -0.940910000     -1.533171000     -1.101157000
1       -1.195646000     -1.118520000     -2.078975000
6       -2.156738000     -2.026310000     -0.420496000
6       -3.282789000     -2.299627000     -1.209253000
6       -2.353781000     -2.148099000      0.958959000
6       -4.513054000     -2.655360000     -0.678852000
6       -3.572413000     -2.506157000      1.515302000
6       -4.662561000     -2.753108000      0.695664000
9       -1.367834000     -1.872304000      1.819739000
9       -3.710232000     -2.586291000      2.833534000
9       -5.834948000     -3.072603000      1.223952000
9       -5.546347000     -2.898375000     -1.476377000
9       -3.198145000     -2.211268000     -2.537121000
1        0.401375000     -2.861856000      0.951494000
1        2.813202000     -3.339265000      1.016829000
1        4.227528000     -2.957935000     -0.992856000
1        3.205751000     -2.012559000     -3.058394000
1        0.801466000     -1.465566000     -3.125294000
77
TS-I5-6
46       0.183296000      0.114166000     -0.103487000
15      -1.107166000      2.034107000      0.175897000
15       1.882278000      1.420953000      0.938918000
9        1.613195000     -0.911339000     -2.753244000
9        3.197015000     -5.153261000     -1.571893000
9        0.556978000     -2.767522000      1.459027000
6       -0.160222000      3.259454000      1.187983000
1       -0.569518000      4.266152000      1.028687000
1       -0.291656000      3.011925000      2.251319000
6        1.309426000      3.178519000      0.796661000
1        1.929856000      3.841837000      1.414032000
1        1.450575000      3.477919000     -0.253141000
6        1.059938000     -1.741444000     -0.610502000
6        1.692240000     -1.889279000     -1.839463000
6        2.416526000     -3.020607000     -2.181501000
6        2.508574000     -4.062609000     -1.267376000
6        1.876887000     -3.962657000     -0.034832000
6        1.162768000     -2.813254000      0.266180000
6       -2.699741000      1.736727000      0.995887000
6       -3.889520000      1.650366000      0.266237000
1       -3.897070000      1.869485000     -0.801339000
6       -5.071554000      1.282052000      0.903022000
1       -5.995429000      1.223526000      0.330164000
6       -5.072734000      0.992516000      2.264700000
1       -5.999220000      0.706954000      2.760070000
6       -3.886710000      1.062202000      2.993002000
1       -3.881791000      0.826882000      4.055831000
6       -2.701817000      1.421917000      2.360998000
1       -1.774036000      1.438977000      2.935033000
6       -1.414226000      2.869629000     -1.408782000
6       -2.147987000      4.061318000     -1.467380000
1       -2.581181000      4.481619000     -0.558793000
6       -2.333144000      4.702269000     -2.686580000
1       -2.909063000      5.624917000     -2.730495000
6       -1.781364000      4.165063000     -3.849200000
1       -1.927122000      4.670979000     -4.802251000
6       -1.044774000      2.985764000     -3.795407000
1       -0.611995000      2.568173000     -4.702791000
6       -0.862764000      2.335682000     -2.577629000
1       -0.284928000      1.409678000     -2.528774000
6        3.540666000      1.409104000      0.188785000
6        3.611257000      1.660687000     -1.187697000
1        2.698304000      1.868242000     -1.751065000
6        4.836943000      1.637568000     -1.841669000
1        4.884754000      1.840225000     -2.910215000
6        6.000021000      1.347048000     -1.129821000
1        6.959951000      1.322876000     -1.642907000
6        5.933133000      1.080623000      0.234167000
1        6.838931000      0.847027000      0.791329000
6        4.707243000      1.110395000      0.895777000
1        4.665188000      0.899467000      1.963922000
6        2.060504000      1.151286000      2.729810000
6        2.747148000      2.059619000      3.546135000
1        3.230538000      2.934399000      3.109585000
6        2.821646000      1.845806000      4.917729000
1        3.358318000      2.553674000      5.546999000
6        2.207313000      0.730372000      5.485565000
1        2.263443000      0.568781000      6.560784000
6        1.522524000     -0.175261000      4.681282000
1        1.043054000     -1.046816000      5.123615000
6        1.448536000      0.033737000      3.306270000
1        0.916323000     -0.678088000      2.673105000
9        3.020200000     -3.126689000     -3.361800000
9        1.966203000     -4.967063000      0.832067000
6       -1.047666000     -1.125966000     -1.022408000
1       -0.969406000     -1.226396000     -2.113070000
6       -2.090977000     -1.904052000     -0.443785000
6       -2.913961000     -2.697007000     -1.276343000
6       -2.384156000     -1.827350000      0.938910000
6       -3.996736000     -3.378413000     -0.747727000
1       -2.686051000     -2.753952000     -2.340360000
6       -3.463496000     -2.514435000      1.462202000
1       -1.750354000     -1.208795000      1.576218000
6       -4.268279000     -3.285969000      0.618557000
1       -4.632117000     -3.983765000     -1.390535000
1       -3.693503000     -2.448209000      2.523797000
1       -5.120709000     -3.820887000      1.034060000
