77
CatY, -1514.087623
Y       -0.093763000     -0.726283000      0.422065000
C        0.721163000      1.037542000     -1.365329000
C       -0.036109000      1.786260000      0.724129000
C       -0.726084000      1.034639000     -1.384674000
C        3.472204000      1.330173000     -0.747957000
C       -1.177863000      1.552849000     -0.115082000
C       -5.364135000      1.861117000      0.812053000
C       -3.501455000      1.225559000     -0.810445000
C        3.031786000      0.851173000     -2.018200000
C       -3.023853000      0.738304000     -2.064568000
C        2.519951000      1.653876000      0.206180000
C       -1.679247000      0.643050000     -2.355434000
C        1.699414000      0.700578000     -2.329117000
C       -2.573892000      1.609993000      0.149661000
C       -5.013623000      1.334194000     -0.585782000
C        5.286362000      2.003763000      0.912969000
C        5.550230000      2.498620000     -1.515554000
C        5.672250000      0.125649000     -0.679497000
C        4.975894000      1.489934000     -0.499122000
C       -5.606125000      2.304883000     -1.629029000
C       -0.064213000      2.208542000      2.167804000
N       -0.127244000     -0.221857000      2.856339000
Si       0.321809000     -3.644087000     -0.564916000
C        0.309296000     -5.214203000      0.489333000
C       -1.499929000     -2.891570000     -0.283979000
C        1.543371000     -2.338092000      0.000132000
C        0.381680000     -4.009933000     -2.417553000
C       -5.661053000     -0.055440000     -0.753410000
C        1.279203000     -0.288056000      3.312945000
C        1.133429000      1.543543000     -0.081108000
H       -4.974553000      2.871782000      0.980661000
H       -6.452492000      1.910666000      0.922191000
H       -4.986746000      1.204404000      1.606095000
H        3.770813000      0.606657000     -2.774872000
H       -3.740389000      0.449174000     -2.827117000
H        2.829386000      2.058885000      1.164734000
H       -1.355447000      0.290725000     -3.332217000
H        1.403576000      0.352080000     -3.315817000
H       -2.914012000      2.023066000      1.093844000
H        4.854927000      2.995240000      1.094364000
H        4.924235000      1.317212000      1.688361000
H        6.370429000      2.093492000      1.039573000
H        6.627189000      2.621902000     -1.352968000
H        5.408346000      2.168668000     -2.549970000
H        5.075963000      3.480568000     -1.407727000
H        6.750440000      0.230161000     -0.512253000
H        5.288525000     -0.611466000      0.035778000
H        5.533992000     -0.279508000     -1.687408000
H       -5.439562000      1.960400000     -2.654925000
H       -5.164770000      3.303143000     -1.533593000
H       -6.688438000      2.396531000     -1.482474000
H       -0.643096000      3.132703000      2.304005000
H        0.949230000      2.449937000      2.506920000
H        1.250769000     -5.757767000      0.351473000
H        0.214940000     -4.985621000      1.557611000
H       -0.511618000     -5.884714000      0.211445000
H       -1.841102000     -2.051913000     -0.921974000
H       -2.158225000     -3.709238000     -0.601920000
H       -1.818535000     -2.713419000      0.761982000
H        2.263483000     -2.084144000     -0.787517000
H        1.320475000     -4.518908000     -2.663560000
H       -0.445725000     -4.655083000     -2.733308000
H        0.341492000     -3.088228000     -3.009618000
H       -6.745544000      0.016262000     -0.612895000
H       -5.486648000     -0.477464000     -1.748747000
H       -5.273233000     -0.764884000     -0.011766000
H        1.359223000      0.000612000      4.371032000
H        1.658270000     -1.307709000      3.199776000
H        1.906868000      0.378339000      2.717042000
H        2.111291000     -2.691022000      0.873725000
C       -0.689868000      1.143514000      3.077111000
H       -0.581310000      1.413748000      4.139478000
H       -1.763457000      1.072241000      2.871960000
C       -0.924447000     -1.204381000      3.620795000
H       -0.897541000     -0.988644000      4.698489000
H       -1.969403000     -1.177029000      3.293964000
H       -0.525889000     -2.213041000      3.468403000

13
IPcis,-195.1905675
C        2.068143000     -0.098991000      0.000119000
C        0.833560000     -0.615693000     -0.000065000
H        2.256372000      0.972038000      0.000327000
H        2.943439000     -0.742255000      0.000074000
H        0.741727000     -1.702932000     -0.000245000
C       -0.453315000      0.110257000     -0.000040000
C       -0.557666000      1.447705000     -0.000128000
H       -1.528073000      1.936717000     -0.000098000
H        0.311235000      2.100346000     -0.000238000
C       -1.679669000     -0.766892000      0.000085000
H       -1.695067000     -1.422632000     -0.881029000
H       -1.694972000     -1.422516000      0.881287000
H       -2.600973000     -0.177085000      0.000095000

20
2,5-FMOS,-523.1998339
C        0.830240000     -0.402545000      0.000037000
C        0.071578000      0.794650000      0.000011000
C       -1.323929000      0.685414000     -0.000042000
C       -1.935904000     -0.556770000     -0.000077000
C       -1.198182000     -1.729994000     -0.000056000
C        0.193431000     -1.646249000      0.000001000
H       -1.949286000      1.571947000     -0.000039000
H        0.772104000     -2.563139000      0.000010000
C        0.763299000      2.089450000      0.000054000
H        1.847674000      2.025240000      0.000284000
C        0.197170000      3.303013000     -0.000170000
H       -0.878629000      3.460576000     -0.000438000
H        0.811115000      4.198923000     -0.000100000
H       -1.703834000     -2.690184000     -0.000082000
F       -3.281739000     -0.623372000     -0.000123000
O        2.184019000     -0.253460000      0.000080000
C        2.987703000     -1.412732000      0.000240000
H        2.815541000     -2.025125000     -0.895322000
H        4.021057000     -1.060609000      0.000346000
H        2.815320000     -2.025030000      0.895823000

90
YIP, -1709.302155
Y        0.015128000      0.536116000      0.574046000
C       -0.960181000     -1.116500000     -1.291005000
C       -0.113929000     -2.000421000      0.706784000
C        0.484524000     -1.144740000     -1.388789000
C       -3.680552000     -1.539989000     -0.603992000
C        0.986311000     -1.760813000     -0.184424000
C        3.259361000     -1.675598000     -1.074273000
C       -3.298243000     -0.951755000     -1.847897000
C        2.739514000     -1.042150000     -2.243274000
C       -2.686388000     -1.888383000      0.295225000
C        1.395614000     -0.775578000     -2.406646000
C       -1.982191000     -0.741668000     -2.193501000
C        2.381846000     -1.984349000     -0.043928000
C       -0.019743000     -2.551695000      2.101007000
N        0.024569000     -0.190759000      2.988422000
C       -1.387566000     -0.218956000      3.434151000
C       -1.317000000     -1.704052000     -0.027013000
H       -4.069692000     -0.683872000     -2.563302000
H        3.416437000     -0.794674000     -3.055330000
H       -2.947355000     -2.372642000      1.231102000
H        1.036500000     -0.331690000     -3.332247000
H       -1.733763000     -0.329131000     -3.168193000
H        2.744891000     -2.486574000      0.847311000
H        0.581032000     -3.471490000      2.128880000
H       -1.013097000     -2.842018000      2.460145000
H       -1.467509000     -0.664330000      4.436849000
H       -1.781984000      0.799418000      3.468599000
H       -1.999606000     -0.795711000      2.738617000
C        0.624055000     -1.554903000      3.070006000
H        0.564208000     -1.916525000      4.109267000
H        1.687878000     -1.444449000      2.828063000
C        0.774243000      0.706703000      3.890402000
H        1.828994000      0.735473000      3.600318000
H        0.358568000      1.717990000      3.845186000
H        0.716036000      0.360152000      4.932433000
Si      -2.075036000      3.239809000     -0.814506000
C       -1.902215000      1.854743000      0.473305000
H       -2.735860000      1.153881000      0.301863000
H       -2.088264000      2.314357000      1.461878000
C       -1.765710000      4.931351000     -0.000607000
H       -2.511338000      5.122905000      0.780146000
H       -1.849653000      5.734403000     -0.742275000
H       -0.773873000      5.019453000      0.460373000
C       -3.795392000      3.249350000     -1.610398000
H       -4.004764000      2.292111000     -2.100878000
H       -3.880147000      4.041569000     -2.363518000
H       -4.572005000      3.416180000     -0.855350000
C       -0.795519000      3.028571000     -2.222028000
H        0.241815000      3.129009000     -1.872639000
H       -0.938462000      3.798193000     -2.990236000
H       -0.898530000      2.054708000     -2.716063000
C       -5.166735000     -1.797784000     -0.330984000
C       -5.713433000     -2.762680000     -1.403723000
H       -5.182228000     -3.720851000     -1.379718000
H       -6.776823000     -2.959034000     -1.224127000
H       -5.619686000     -2.351720000     -2.414380000
C       -5.943388000     -0.467463000     -0.394915000
H       -7.009149000     -0.647035000     -0.211996000
H       -5.584349000      0.237605000      0.363968000
H       -5.855396000      0.017163000     -1.372744000
C       -5.408835000     -2.427604000      1.047248000
H       -5.060100000     -1.779821000      1.861107000
H       -6.482658000     -2.584675000      1.194330000
H       -4.921138000     -3.404703000      1.144646000
C        4.741184000     -2.068474000     -1.036712000
C        5.160097000     -2.648475000      0.321009000
H        4.999577000     -1.934174000      1.138288000
H        4.623581000     -3.574553000      0.557235000
H        6.227898000     -2.891079000      0.302190000
C        5.631834000     -0.846686000     -1.330329000
H        5.485205000     -0.065080000     -0.576668000
H        6.687334000     -1.141473000     -1.313717000
H        5.432316000     -0.412996000     -2.315869000
C        4.981441000     -3.143707000     -2.118274000
H        4.742836000     -2.774117000     -3.121277000
H        6.034116000     -3.449896000     -2.117063000
H        4.368287000     -4.032729000     -1.933276000
C        1.594990000      2.858407000      1.015769000
C        2.573918000      2.693911000      0.096779000
H        1.819193000      2.902742000      2.079347000
H        0.598727000      3.189172000      0.712026000
H        2.306432000      2.799808000     -0.957048000
C        4.008301000      2.489894000      0.357522000
C        4.454841000      1.901172000      1.478433000
H        5.517175000      1.780362000      1.669087000
H        3.781166000      1.512850000      2.237981000
C        4.933832000      2.999110000     -0.716701000
H        4.735925000      2.500852000     -1.674096000
H        4.795880000      4.075397000     -0.878208000
H        5.980640000      2.828012000     -0.454070000


97
Y1OMe,-2037.325376
Y       -0.051419000      0.079611000      0.273113000
C       -0.797245000     -1.984806000     -1.328124000
C       -0.213088000     -2.392656000      0.905448000
C        0.646011000     -2.079792000     -1.250470000
C       -3.594534000     -2.176515000     -0.891520000
C        0.984699000     -2.398082000      0.112381000
C        3.327581000     -2.680034000     -0.523922000
C       -3.054121000     -1.900473000     -2.178131000
C        2.966685000     -2.342156000     -1.862703000
C       -2.717647000     -2.333482000      0.174128000
C        1.667402000     -2.054208000     -2.226318000
C       -1.695124000     -1.808408000     -2.402248000
C        2.338004000     -2.671500000      0.449732000
C       -0.285968000     -2.660229000      2.381690000
N       -0.242308000     -0.181523000      2.814964000
C       -1.674910000     -0.105546000      3.177185000
C       -1.317576000     -2.256017000     -0.012306000
H       -3.723350000     -1.782067000     -3.022498000
H        3.729047000     -2.356425000     -2.635938000
H       -3.107395000     -2.581804000      1.158570000
H        1.427824000     -1.861357000     -3.270089000
H       -1.324321000     -1.646725000     -3.412074000
H        2.574392000     -2.967675000      1.467727000
H        0.263544000     -3.574192000      2.648492000
H       -1.322415000     -2.846994000      2.683264000
H       -1.814484000     -0.333883000      4.244712000
H       -2.049434000      0.900322000      2.979061000
H       -2.260079000     -0.811154000      2.585455000
C        0.307267000     -1.510648000      3.200640000
H        0.154581000     -1.671085000      4.280620000
H        1.390155000     -1.466491000      3.033107000
C        0.472062000      0.865826000      3.571900000
H        0.316495000      0.746348000      4.654410000
H        1.544786000      0.805609000      3.371936000
H        0.107289000      1.853475000      3.277162000
Si      -2.523856000      3.081872000      0.300686000
C       -2.044790000      1.277158000     -0.010296000
H       -2.348377000      1.065139000     -1.052468000
H       -2.748194000      0.671436000      0.589641000
C       -1.609633000      3.835718000      1.797873000
H       -1.861054000      3.322277000      2.734708000
H       -1.896225000      4.886541000      1.926363000
H       -0.520172000      3.809049000      1.667222000
C       -4.386891000      3.232112000      0.650142000
H       -4.974156000      2.860288000     -0.197699000
H       -4.676488000      4.275021000      0.826517000
H       -4.676654000      2.652254000      1.534990000
C       -2.123033000      4.152099000     -1.218415000
H       -1.045906000      4.199958000     -1.414808000
H       -2.473495000      5.179736000     -1.066542000
H       -2.622219000      3.765449000     -2.115501000
C       -5.104833000     -2.352697000     -0.668588000
C       -5.379206000     -3.812485000     -0.252158000
H       -4.863532000     -4.074651000      0.678358000
H       -6.453237000     -3.965184000     -0.093185000
H       -5.048275000     -4.512513000     -1.027561000
C       -5.924180000     -2.051620000     -1.931987000
H       -6.990555000     -2.168839000     -1.710955000
H       -5.773042000     -1.024536000     -2.284927000
H       -5.686601000     -2.739249000     -2.751601000
C       -5.585627000     -1.404119000      0.446784000
H       -5.398479000     -0.356965000      0.183242000
H       -6.663357000     -1.526061000      0.605678000
H       -5.090982000     -1.607857000      1.403199000
C        4.770697000     -3.112882000     -0.232774000
C        5.009922000     -3.402310000      1.255260000
H        4.818409000     -2.523070000      1.883958000
H        4.388481000     -4.228681000      1.618541000
H        6.055120000     -3.690352000      1.410171000
C        5.759244000     -2.015898000     -0.674636000
H        5.611110000     -1.091311000     -0.103376000
H        6.789609000     -2.347894000     -0.503824000
H        5.665710000     -1.774145000     -1.738384000
C        5.063078000     -4.404775000     -1.025574000
H        4.963811000     -4.253975000     -2.105575000
H        6.087034000     -4.743765000     -0.829475000
H        4.376917000     -5.207742000     -0.734448000
C        2.122654000      2.575843000      0.098195000
C        1.743200000      2.700042000     -1.243002000
C        1.741505000      3.977548000     -1.813636000
C        2.127421000      5.068691000     -1.044824000
C        2.507583000      4.937333000      0.287316000
C        2.496203000      3.672021000      0.867790000
H        1.473964000      4.120967000     -2.855309000
H        2.767905000      3.550767000      1.911852000
C        1.367537000      1.492216000     -2.008464000
H        2.078568000      0.662989000     -2.002032000
C        0.242593000      1.379048000     -2.733862000
H       -0.496235000      2.175062000     -2.776063000
H        0.043351000      0.487865000     -3.321100000
H        2.798993000      5.815967000      0.852900000
F        2.137514000      6.278679000     -1.603937000
O        2.058434000      1.285222000      0.652643000
C        3.330602000      0.781444000      1.120382000
H        3.630228000      1.304906000      2.032207000
H        3.197523000     -0.283757000      1.311643000
H        4.082980000      0.924165000      0.340921000

97
TS1OMe,-2037.295525,-301.89i
Y       -0.001496000      0.138894000      0.231546000
C       -0.851776000     -1.924216000     -1.324779000
C       -0.228125000     -2.321014000      0.899420000
C        0.588789000     -2.041059000     -1.278791000
C       -3.642651000     -2.075514000     -0.825938000
C        0.953423000     -2.347689000      0.080509000
C        3.268045000     -2.706902000     -0.613302000
C       -3.124769000     -1.825594000     -2.129381000
C        2.881843000     -2.372562000     -1.947731000
C       -2.746754000     -2.222382000      0.224465000
C        1.585104000     -2.053404000     -2.282375000
C       -1.769773000     -1.756592000     -2.383160000
C        2.308084000     -2.658554000      0.385961000
C       -0.284783000     -2.566485000      2.379948000
N       -0.196384000     -0.078270000      2.828473000
C       -1.631339000      0.010653000      3.166884000
C       -1.346775000     -2.167583000      0.007276000
H       -3.809953000     -1.717669000     -2.962463000
H        3.625811000     -2.408777000     -2.737667000
H       -3.118715000     -2.461878000      1.218092000
H        1.323540000     -1.856014000     -3.319626000
H       -1.415182000     -1.614174000     -3.401814000
H        2.561977000     -2.952588000      1.400504000
H        0.256688000     -3.484331000      2.650620000
H       -1.320165000     -2.740078000      2.693708000
H       -1.803292000     -0.238864000      4.225277000
H       -1.988403000      1.029467000      2.993527000
H       -2.218539000     -0.671191000      2.547968000
C        0.330521000     -1.423527000      3.192698000
H        0.185616000     -1.591040000      4.273251000
H        1.412207000     -1.395303000      3.016402000
C        0.525844000      0.932491000      3.625330000
H        0.344378000      0.792977000      4.701605000
H        1.599473000      0.850391000      3.445196000
H        0.200080000      1.937930000      3.347066000
Si      -2.528829000      3.092925000      0.199569000
C       -1.982628000      1.371764000     -0.448895000
H       -2.695985000      1.103977000     -1.237408000
H       -2.269083000      0.617577000      0.336639000
C       -1.298831000      3.813061000      1.460409000
H       -1.309880000      3.271967000      2.413980000
H       -1.582076000      4.848139000      1.686978000
H       -0.271094000      3.838117000      1.078167000
C       -4.222980000      2.918013000      1.034982000
H       -4.977310000      2.567848000      0.321308000
H       -4.558915000      3.886190000      1.425353000
H       -4.202299000      2.211012000      1.872451000
C       -2.686702000      4.317492000     -1.240365000
H       -1.717838000      4.655304000     -1.624754000
H       -3.219271000      5.209611000     -0.889736000
H       -3.262704000      3.899258000     -2.073930000
C       -5.149209000     -2.252017000     -0.576196000
C       -5.415378000     -3.721983000     -0.190386000
H       -4.881416000     -4.004652000      0.723673000
H       -6.486203000     -3.880560000     -0.016007000
H       -5.097271000     -4.402295000     -0.988251000
C       -5.993361000     -1.919752000     -1.815526000
H       -7.055909000     -2.028157000     -1.572694000
H       -5.837236000     -0.888920000     -2.155776000
H       -5.783507000     -2.595904000     -2.651790000
C       -5.610344000     -1.333424000      0.571534000
H       -5.431925000     -0.278954000      0.331021000
H       -6.684595000     -1.461526000      0.747422000
H       -5.098796000     -1.558740000      1.513928000
C        4.706436000     -3.175187000     -0.357899000
C        4.977086000     -3.468214000      1.124026000
H        4.830725000     -2.582261000      1.755294000
H        4.340603000     -4.274289000      1.506673000
H        6.016874000     -3.787789000      1.251221000
C        5.708004000     -2.102330000     -0.829060000
H        5.587523000     -1.169294000     -0.265759000
H        6.734634000     -2.453814000     -0.675094000
H        5.597698000     -1.868292000     -1.892772000
C        4.947159000     -4.475691000     -1.153928000
H        4.820953000     -4.326152000     -2.231214000
H        5.968598000     -4.836555000     -0.985649000
H        4.252109000     -5.262593000     -0.840562000
C        2.349896000      2.403069000      0.087778000
C        1.617473000      2.582945000     -1.095712000
C        1.648201000      3.855180000     -1.681565000
C        2.399880000      4.871692000     -1.106098000
C        3.140335000      4.672439000      0.052522000
C        3.109923000      3.418425000      0.659604000
H        1.117583000      4.044380000     -2.609428000
H        3.667602000      3.256982000      1.576247000
C        0.831935000      1.460554000     -1.664339000
H        1.387311000      0.630036000     -2.104390000
C       -0.527010000      1.613708000     -1.978172000
H       -0.947782000      2.609678000     -2.057596000
H       -0.978112000      0.892503000     -2.654093000
H        3.723311000      5.486553000      0.469693000
F        2.420849000      6.072886000     -1.692880000
O        2.223216000      1.140048000      0.690641000
C        3.407673000      0.627382000      1.321132000
H        3.567588000      1.101516000      2.294476000
H        3.259395000     -0.445957000      1.439000000
H        4.269654000      0.807738000      0.673677000

97
P1OMe,-2037.345099
Y        0.663814000      0.268476000      0.040275000
C        0.606316000     -2.230070000     -0.938949000
C        1.333873000     -1.857874000      1.259601000
C        1.975793000     -1.761871000     -0.991074000
C       -1.882729000     -3.355455000     -0.178623000
C        2.427694000     -1.593040000      0.369412000
C        4.635423000     -0.926700000     -0.443315000
C       -1.501366000     -3.224900000     -1.547848000
C        4.173890000     -1.148309000     -1.775922000
C       -1.025172000     -2.872174000      0.798156000
C        2.884315000     -1.549340000     -2.054027000
C       -0.299686000     -2.672267000     -1.930102000
C        3.752236000     -1.133667000      0.607303000
C        1.349499000     -1.714259000      2.756286000
N        0.564028000      0.672149000      2.508233000
C       -0.832177000      0.400238000      2.910204000
C        0.244645000     -2.339147000      0.450879000
H       -2.168406000     -3.596447000     -2.319554000
H        4.866497000     -1.019256000     -2.602471000
H       -1.277479000     -2.990053000      1.847449000
H        2.578553000     -1.734293000     -3.081558000
H       -0.033407000     -2.619025000     -2.983117000
H        4.093401000     -1.019671000      1.631239000
H        2.177639000     -2.281424000      3.203949000
H        0.437930000     -2.147230000      3.183095000
H       -0.947663000      0.471205000      4.001878000
H       -1.498379000      1.132675000      2.444927000
H       -1.138457000     -0.599296000      2.591284000
C        1.502898000     -0.255580000      3.201672000
H        1.373759000     -0.157605000      4.291554000
H        2.513821000      0.095116000      2.966071000
C        0.901101000      2.063513000      2.876575000
H        0.804610000      2.218866000      3.960975000
H        1.932033000      2.286829000      2.586053000
H        0.232700000      2.760183000      2.362895000
Si      -5.232436000      1.122941000     -0.390748000
C       -3.337656000      0.847194000     -0.246561000
H       -3.139008000     -0.184516000      0.078124000
H       -3.000249000      1.494957000      0.577198000
C       -5.566024000      2.987249000     -0.526287000
H       -5.207551000      3.527263000      0.358472000
H       -6.642392000      3.177283000     -0.610162000
H       -5.089605000      3.426914000     -1.410442000
C       -6.059105000      0.450576000      1.178655000
H       -5.900104000     -0.628226000      1.289797000
H       -7.141102000      0.623537000      1.151314000
H       -5.670094000      0.943875000      2.077551000
C       -5.917138000      0.249297000     -1.927369000
H       -5.460128000      0.637348000     -2.844889000
H       -6.998771000      0.409253000     -2.005548000
H       -5.743458000     -0.831868000     -1.894587000
C       -3.182731000     -4.093777000      0.162224000
C       -3.045267000     -5.558784000     -0.304274000
H       -2.208398000     -6.055745000      0.199172000
H       -3.961075000     -6.114610000     -0.071456000
H       -2.878101000     -5.630396000     -1.384208000
C       -4.374356000     -3.440196000     -0.562516000
H       -5.296637000     -3.986290000     -0.333423000
H       -4.508820000     -2.401503000     -0.241177000
H       -4.253711000     -3.444279000     -1.650755000
C       -3.481196000     -4.094698000      1.667554000
H       -3.584735000     -3.077627000      2.065659000
H       -4.426259000     -4.616058000      1.853244000
H       -2.706282000     -4.616641000      2.240980000
C        6.093822000     -0.508773000     -0.223741000
C        6.426978000     -0.294292000      1.258731000
H        5.810754000      0.494362000      1.708502000
H        6.301678000     -1.211773000      1.845333000
H        7.473189000      0.013641000      1.358268000
C        6.371584000      0.809508000     -0.974020000
H        5.736040000      1.619911000     -0.596096000
H        7.416480000      1.109143000     -0.834065000
H        6.199286000      0.716801000     -2.051659000
C        7.021054000     -1.614201000     -0.770813000
H        6.873730000     -1.783755000     -1.842524000
H        8.069669000     -1.332046000     -0.621552000
H        6.848099000     -2.564440000     -0.253534000
C        0.881539000      2.825392000     -0.776182000
C       -0.520430000      2.565085000     -0.851496000
C       -1.334537000      3.567577000     -0.259877000
C       -0.778364000      4.710440000      0.282847000
C        0.599775000      4.950554000      0.321651000
C        1.430432000      3.984190000     -0.221931000
H       -2.414588000      3.480728000     -0.285056000
H        2.509208000      4.116241000     -0.227853000
C       -1.032501000      1.297510000     -1.369268000
H       -0.499676000      1.007283000     -2.289610000
C       -2.540673000      1.138707000     -1.531606000
H       -2.952735000      2.032524000     -2.030475000
H       -2.717589000      0.314741000     -2.232115000
H        0.983841000      5.867186000      0.755138000
F       -1.595358000      5.635463000      0.796653000
O        1.758614000      1.840337000     -1.287051000
C        2.240172000      2.060250000     -2.632055000
H        2.846078000      2.969183000     -2.648319000
H        2.849002000      1.192226000     -2.883121000
H        1.391779000      2.158744000     -3.315538000

110
Y2IP3,4,-2232.555065
Y        0.333482000      0.455565000      0.604369000
C        0.674820000      0.951035000     -2.014090000
C        1.174854000      2.616634000     -0.443643000
C       -0.556110000      1.624819000     -1.675317000
C        3.384009000      0.234799000     -2.477543000
C       -0.229396000      2.677838000     -0.750723000
C       -2.515582000      3.522539000     -0.885518000
C        2.305638000     -0.402951000     -3.165379000
C       -2.816410000      2.451504000     -1.784088000
C        3.085909000      1.205804000     -1.533272000
C       -1.876381000      1.524228000     -2.171430000
C        0.988241000     -0.065503000     -2.945912000
C       -1.239939000      3.596997000     -0.349730000
C        1.899735000      3.530538000      0.502066000
N        1.732339000      1.846534000      2.379179000
C        3.166305000      1.504303000      2.326810000
C        1.741117000      1.611793000     -1.300337000
H        2.528721000     -1.160305000     -3.910623000
H       -3.814208000      2.382775000     -2.206817000
H        3.888703000      1.735956000     -1.029606000
H       -2.137878000      0.747099000     -2.885071000
H        0.199075000     -0.550127000     -3.514975000
H       -0.972515000      4.414577000      0.312683000
H        1.655260000      4.581625000      0.292646000
H        2.982632000      3.451093000      0.355239000
H        3.764666000      2.232454000      2.896919000
H        3.317771000      0.514486000      2.763379000
H        3.525022000      1.493348000      1.295326000
C        1.537778000      3.263211000      1.965787000
H        2.118651000      3.919786000      2.635635000
H        0.478540000      3.497441000      2.126239000
C        1.286181000      1.712051000      3.779055000
H        1.871179000      2.365053000      4.444919000
H        0.231928000      1.986613000      3.855839000
H        1.408761000      0.677212000      4.109380000
Si      -3.291177000     -4.260918000     -2.226049000
C       -3.057405000     -2.858135000     -0.944599000
H       -3.350912000     -3.248249000      0.040771000
H       -3.784783000     -2.064969000     -1.173783000
C       -2.859267000     -3.622676000     -3.962454000
H       -3.476809000     -2.758682000     -4.235484000
H       -3.032080000     -4.401645000     -4.714032000
H       -1.806391000     -3.325109000     -4.035666000
C       -5.101859000     -4.818949000     -2.180327000
H       -5.379719000     -5.187827000     -1.186222000
H       -5.280258000     -5.628804000     -2.897105000
H       -5.779432000     -3.995383000     -2.433758000
C       -2.157134000     -5.720405000     -1.789027000
H       -1.097602000     -5.439543000     -1.820722000
H       -2.298180000     -6.544220000     -2.498284000
H       -2.375160000     -6.108850000     -0.787047000
C        4.823538000     -0.127833000     -2.864468000
C        5.052032000      0.286258000     -4.333944000
H        4.905805000      1.364067000     -4.466163000
H        6.076008000      0.041268000     -4.639413000
H        4.368889000     -0.231239000     -5.015560000
C        5.049036000     -1.646614000     -2.726811000
H        6.071673000     -1.901468000     -3.027522000
H        4.911873000     -1.980353000     -1.691421000
H        4.369051000     -2.227698000     -3.357985000
C        5.865183000      0.592542000     -1.997819000
H        5.758612000      0.345906000     -0.933528000
H        6.871485000      0.286497000     -2.302908000
H        5.810563000      1.681722000     -2.107651000
C       -3.588170000      4.587110000     -0.617689000
C       -3.136051000      5.630367000      0.413054000
H       -2.897617000      5.175920000      1.383211000
H       -2.260746000      6.194171000      0.070699000
H       -3.941310000      6.353368000      0.581341000
C       -4.886969000      3.935099000     -0.103928000
H       -4.735102000      3.442573000      0.863927000
H       -5.658956000      4.700627000      0.034183000
H       -5.285996000      3.191522000     -0.801284000
C       -3.883696000      5.318179000     -1.945011000
H       -4.261559000      4.634873000     -2.712832000
H       -4.641914000      6.094100000     -1.786917000
H       -2.981050000      5.799005000     -2.338194000
C       -1.342779000     -0.516990000      2.590940000
C       -1.418940000     -1.528203000      1.587369000
C       -1.285256000     -2.856459000      2.073956000
C       -1.177639000     -3.106966000      3.428452000
C       -1.156913000     -2.098257000      4.398240000
C       -1.245595000     -0.786429000      3.957051000
H       -1.340997000     -3.699587000      1.393975000
H       -1.249157000      0.035522000      4.667167000
C       -1.475404000     -1.159194000      0.186232000
H       -2.173199000     -0.326822000      0.007848000
C       -1.647277000     -2.240275000     -0.869845000
H       -1.399935000     -1.809766000     -1.848825000
H       -0.903074000     -3.035677000     -0.714923000
H       -1.085257000     -2.351424000      5.449940000
F       -1.095947000     -4.378147000      3.838616000
O       -1.435743000      0.824925000      2.149894000
C       -2.773029000      1.371210000      2.165865000
H       -3.100054000      1.473024000      3.204102000
H       -2.715722000      2.344381000      1.679386000
H       -3.452081000      0.710833000      1.619754000
C        2.972324000     -1.633212000      0.902783000
C        1.824793000     -1.938865000      0.257333000
H        3.702158000     -1.027229000      0.363098000
H        1.689304000     -1.643587000     -0.785067000
C        3.397640000     -2.110587000      2.231165000
C        2.519407000     -2.356311000      3.216844000
H        2.848784000     -2.725194000      4.184516000
H        1.449935000     -2.207001000      3.091505000
C        4.883591000     -2.296822000      2.403903000
H        5.128861000     -2.628046000      3.416271000
H        5.270161000     -3.044115000      1.699778000
H        5.428350000     -1.363834000      2.207415000
H        1.101404000     -2.631495000      0.681641000

110
TS2IP3,4,-2232.551824,-272.19i
Y        0.931691000      0.018120000      0.896552000
C        1.501966000      0.186084000     -1.779928000
C        2.259047000      1.845469000     -0.310626000
C        0.436907000      1.148414000     -1.605573000
C        4.007767000     -1.135093000     -1.964433000
C        0.934272000      2.191520000     -0.750348000
C       -1.062771000      3.527054000     -1.190667000
C        2.867313000     -1.572890000     -2.703436000
C       -1.544870000      2.462942000     -2.010562000
C        3.869107000     -0.047173000     -1.115055000
C       -0.824671000      1.307190000     -2.222954000
C        1.645437000     -0.941945000     -2.617365000
C        0.155418000      3.363966000     -0.549245000
C        3.126236000      2.711519000      0.556141000
N        2.319683000      1.473207000      2.576290000
C        3.604753000      0.783361000      2.801601000
C        2.638397000      0.659314000     -1.031153000
H        2.968633000     -2.415850000     -3.380365000
H       -2.494254000      2.581598000     -2.524376000
H        4.731311000      0.332034000     -0.574664000
H       -1.205492000      0.547230000     -2.900682000
H        0.810973000     -1.285728000     -3.224242000
H        0.570305000      4.175005000      0.041858000
H        3.192468000      3.731577000      0.151062000
H        4.155321000      2.335794000      0.567695000
H        4.305896000      1.429326000      3.352614000
H        3.431394000     -0.120992000      3.385080000
H        4.067031000      0.501235000      1.852377000
C        2.576929000      2.808602000      1.978941000
H        3.257336000      3.381812000      2.630549000
H        1.620298000      3.342860000      1.965079000
C        1.666255000      1.656836000      3.885720000
H        2.319318000      2.205733000      4.581082000
H        0.740684000      2.224166000      3.763720000
H        1.427684000      0.682354000      4.318331000
Si      -4.794018000     -1.901283000     -2.583422000
C       -3.743797000     -1.158437000     -1.159672000
H       -4.352114000     -1.198019000     -0.245438000
H       -3.587154000     -0.090955000     -1.372320000
C       -3.823265000     -1.802445000     -4.212071000
H       -3.554274000     -0.768277000     -4.458602000
H       -4.427307000     -2.189505000     -5.040851000
H       -2.901961000     -2.395854000     -4.176780000
C       -6.387596000     -0.885964000     -2.718948000
H       -6.960827000     -0.916942000     -1.785232000
H       -7.030557000     -1.276790000     -3.515923000
H       -6.175675000      0.164627000     -2.949191000
C       -5.205305000     -3.710637000     -2.191034000
H       -4.304877000     -4.332217000     -2.121836000
H       -5.836751000     -4.138444000     -2.978297000
H       -5.752844000     -3.800040000     -1.245469000
C        5.349863000     -1.843731000     -2.188026000
C        5.769716000     -1.650534000     -3.660566000
H        5.884529000     -0.587584000     -3.900761000
H        6.729271000     -2.147094000     -3.846452000
H        5.036896000     -2.074289000     -4.355246000
C        5.208402000     -3.350567000     -1.894522000
H        6.162105000     -3.859130000     -2.076798000
H        4.928662000     -3.528399000     -0.849520000
H        4.456074000     -3.828708000     -2.530396000
C        6.466442000     -1.284153000     -1.296338000
H        6.235308000     -1.392711000     -0.229209000
H        7.395724000     -1.832202000     -1.484947000
H        6.666110000     -0.226184000     -1.502574000
C       -1.872431000      4.828001000     -1.112172000
C       -1.237234000      5.860156000     -0.170764000
H       -1.155374000      5.485675000      0.857675000
H       -0.240195000      6.165581000     -0.508297000
H       -1.859259000      6.761061000     -0.139568000
C       -3.301696000      4.537892000     -0.613150000
H       -3.293935000      4.135236000      0.406975000
H       -3.889936000      5.462586000     -0.599270000
H       -3.829263000      3.823473000     -1.253564000
C       -1.945784000      5.447854000     -2.523747000
H       -2.440048000      4.781934000     -3.238828000
H       -2.513605000      6.385240000     -2.495046000
H       -0.943777000      5.668405000     -2.908194000
C       -1.920813000     -0.299765000      2.538127000
C       -2.187732000     -1.287637000      1.575935000
C       -3.006672000     -2.353750000      1.982769000
C       -3.532261000     -2.387234000      3.267271000
C       -3.272524000     -1.392648000      4.202075000
C       -2.445293000     -0.338015000      3.823925000
H       -3.261278000     -3.156124000      1.298954000
H       -2.202185000      0.441482000      4.539564000
C       -1.586582000     -1.224640000      0.225508000
H       -1.334172000     -0.193125000     -0.064717000
C       -2.386252000     -1.836053000     -0.920142000
H       -1.777356000     -1.765183000     -1.829977000
H       -2.526734000     -2.911015000     -0.743673000
H       -3.696422000     -1.455553000      5.198282000
F       -4.316675000     -3.413099000      3.611776000
O       -1.038572000      0.732112000      2.168026000
C       -1.634738000      2.046055000      2.223288000
H       -1.820632000      2.330445000      3.262299000
H       -0.932507000      2.737310000      1.757703000
H       -2.571192000      2.042861000      1.660154000
C        1.428128000     -2.351503000      0.496269000
C        0.027014000     -2.625650000      0.241315000
H        2.117791000     -2.524954000     -0.327554000
H       -0.172312000     -2.957074000     -0.774297000
C        1.952697000     -2.288825000      1.824041000
C        1.178852000     -1.836674000      2.877013000
H        1.588162000     -1.785744000      3.882437000
H        0.088246000     -1.859298000      2.823605000
C        3.414898000     -2.604282000      2.014479000
H        3.782240000     -2.320096000      3.004315000
H        3.550530000     -3.688083000      1.912129000
H        4.040386000     -2.132880000      1.248440000
H       -0.496433000     -3.213660000      0.997811000

110
P2IP3,4,-2232.590086
Y        0.982234000     -0.097513000      0.915073000
C        1.627722000      0.288418000     -1.707403000
C        2.629158000      1.598261000     -0.042656000
C        0.754445000      1.409490000     -1.434764000
C        3.853383000     -1.440711000     -2.027840000
C        1.416184000      2.243848000     -0.468391000
C       -0.232749000      4.006567000     -0.841372000
C        2.682717000     -1.561620000     -2.834754000
C       -0.892983000      3.140452000     -1.763889000
C        3.883898000     -0.462276000     -1.043623000
C       -0.426086000      1.876201000     -2.056170000
C        1.592626000     -0.734165000     -2.680383000
C        0.888271000      3.530470000     -0.176023000
C        3.590537000      2.166732000      0.960696000
N        2.440819000      0.896660000      2.791310000
C        3.575180000      0.002765000      3.097680000
C        2.806526000      0.452568000     -0.894850000
H        2.655148000     -2.315445000     -3.615676000
H       -1.774926000      3.499423000     -2.286327000
H        4.778532000     -0.323186000     -0.444004000
H       -0.928417000      1.271333000     -2.807577000
H        0.729863000     -0.841147000     -3.333764000
H        1.429076000      4.178479000      0.506469000
H        3.889960000      3.189244000      0.688169000
H        4.519668000      1.586169000      0.978885000
H        4.271052000      0.482375000      3.803146000
H        3.201648000     -0.918845000      3.544509000
H        4.124207000     -0.249984000      2.187106000
C        2.961183000      2.220079000      2.353131000
H        3.672759000      2.602759000      3.102942000
H        2.108824000      2.908287000      2.337355000
C        1.643712000      1.081372000      4.019856000
H        2.249686000      1.521044000      4.826457000
H        0.802089000      1.751377000      3.818516000
H        1.255717000      0.116360000      4.355158000
Si      -5.327747000     -1.170409000     -2.507838000
C       -3.971994000     -0.850282000     -1.188140000
H       -4.476308000     -0.753284000     -0.216180000
H       -3.526591000      0.133480000     -1.404246000
C       -4.534378000     -1.231876000     -4.230553000
H       -4.008916000     -0.298276000     -4.464611000
H       -5.301336000     -1.378733000     -4.999767000
H       -3.818385000     -2.056917000     -4.322143000
C       -6.568746000      0.259329000     -2.419235000
H       -7.036478000      0.321736000     -1.429821000
H       -7.369260000      0.124301000     -3.155588000
H       -6.087841000      1.222503000     -2.626608000
C       -6.199855000     -2.812647000     -2.137795000
H       -5.513801000     -3.665019000     -2.203401000
H       -7.007441000     -2.987199000     -2.858074000
H       -6.645487000     -2.812484000     -1.136215000
C        5.055917000     -2.344312000     -2.330441000
C        5.570022000     -2.012888000     -3.747669000
H        5.882688000     -0.964994000     -3.817940000
H        6.433437000     -2.642993000     -3.991496000
H        4.805059000     -2.186870000     -4.511765000
C        4.637742000     -3.827271000     -2.278466000
H        5.495425000     -4.465617000     -2.519823000
H        4.282314000     -4.108003000     -1.280432000
H        3.844696000     -4.061117000     -2.996190000
C        6.211738000     -2.137103000     -1.342241000
H        5.914010000     -2.352617000     -0.308465000
H        7.033907000     -2.816054000     -1.592433000
H        6.610474000     -1.116817000     -1.383612000
C       -0.758475000      5.436461000     -0.657524000
C        0.050633000      6.230963000      0.376382000
H        0.021071000      5.764439000      1.369117000
H        1.098964000      6.344794000      0.077360000
H       -0.369676000      7.237323000      0.476923000
C       -2.228652000      5.404973000     -0.194159000
H       -2.326294000      4.927871000      0.789052000
H       -2.616522000      6.426163000     -0.104490000
H       -2.875288000      4.870092000     -0.897849000
C       -0.668600000      6.174796000     -2.009460000
H       -1.270897000      5.688976000     -2.784282000
H       -1.032959000      7.203137000     -1.901796000
H        0.366561000      6.216263000     -2.366059000
C       -2.043502000     -0.391970000      2.158477000
C       -2.332060000     -1.480036000      1.329664000
C       -3.152432000     -2.479785000      1.870887000
C       -3.652738000     -2.364861000      3.159105000
C       -3.359352000     -1.274083000      3.971820000
C       -2.536716000     -0.280541000      3.457503000
H       -3.413632000     -3.359751000      1.291835000
H       -2.268601000      0.577586000      4.067006000
C       -1.759938000     -1.634369000     -0.067935000
H       -1.313874000     -0.673250000     -0.378106000
C       -2.870984000     -1.908518000     -1.111637000
H       -2.374098000     -1.997789000     -2.086706000
H       -3.305235000     -2.897698000     -0.911179000
H       -3.761516000     -1.219970000      4.977741000
F       -4.436731000     -3.335413000      3.635614000
O       -1.176631000      0.616765000      1.687105000
C       -1.872570000      1.851586000      1.389523000
H       -2.355437000      2.220193000      2.298102000
H       -1.126793000      2.561952000      1.035607000
H       -2.618796000      1.666552000      0.613574000
C        0.803661000     -2.474409000      0.165684000
C       -0.675898000     -2.756678000     -0.136217000
H        1.449392000     -2.767616000     -0.661637000
H       -0.695424000     -3.128302000     -1.167246000
C        1.400976000     -2.641711000      1.445750000
C        0.824859000     -2.161410000      2.618771000
H        1.329306000     -2.313579000      3.570096000
H       -0.255778000     -2.042254000      2.692254000
C        2.819475000     -3.165804000      1.490579000
H        3.316368000     -2.967244000      2.444462000
H        2.783941000     -4.254815000      1.359392000
H        3.432351000     -2.766705000      0.675772000
H       -1.024108000     -3.588927000      0.492355000

110
Y2IP1,4,-2232.553881
Y        0.375349000      0.295144000      0.767683000
C        1.174517000      0.546481000     -1.819393000
C        1.797948000      2.157525000     -0.236218000
C        0.074428000      1.470652000     -1.669688000
C        3.768544000     -0.590785000     -2.030066000
C        0.491856000      2.488054000     -0.742642000
C       -1.513312000      3.785118000     -1.244125000
C        2.670959000     -1.060474000     -2.815955000
C       -1.913857000      2.746199000     -2.140690000
C        3.532364000      0.402421000     -1.091891000
C       -1.152929000      1.619795000     -2.354462000
C        1.405801000     -0.525435000     -2.712005000
C       -0.337944000      3.623779000     -0.528038000
C        2.581988000      2.965931000      0.756757000
N        1.860966000      1.446859000      2.641355000
C        3.173339000      0.777799000      2.696925000
C        2.255182000      1.022933000     -0.991557000
H        2.843019000     -1.838103000     -3.554198000
H       -2.834495000      2.862472000     -2.704516000
H        4.356186000      0.802101000     -0.508594000
H       -1.475349000      0.872775000     -3.075120000
H        0.608238000     -0.882393000     -3.358764000
H        0.009529000      4.408537000      0.137362000
H        2.572571000      4.031725000      0.487740000
H        3.637317000      2.671621000      0.737324000
H        3.896760000      1.372395000      3.277016000
H        3.072209000     -0.199062000      3.174207000
H        3.574519000      0.620894000      1.693517000
C        2.025563000      2.851263000      2.178661000
H        2.668866000      3.396494000      2.890351000
H        1.033053000      3.315590000      2.220711000
C        1.302377000      1.478604000      4.004860000
H        1.984694000      1.989068000      4.701950000
H        0.347814000      2.008483000      3.996158000
H        1.135816000      0.459671000      4.365436000
Si      -4.173922000     -3.281893000     -2.358332000
C       -3.673368000     -1.920622000     -1.109729000
H       -4.198836000     -2.119815000     -0.164486000
H       -4.076863000     -0.963244000     -1.472097000
C       -3.329235000     -2.964564000     -4.030250000
H       -3.593246000     -1.978225000     -4.430079000
H       -3.640318000     -3.712994000     -4.768227000
H       -2.236843000     -3.017627000     -3.950240000
C       -6.056501000     -3.236895000     -2.573159000
H       -6.569894000     -3.412068000     -1.620661000
H       -6.389159000     -4.008664000     -3.276860000
H       -6.390509000     -2.267374000     -2.960538000
C       -3.645096000     -4.982247000     -1.696726000
H       -2.557848000     -5.054278000     -1.573336000
H       -3.948859000     -5.776961000     -2.387939000
H       -4.110802000     -5.194618000     -0.727003000
C        5.179910000     -1.111267000     -2.338285000
C        5.573383000     -0.601477000     -3.742162000
H        5.563047000      0.493479000     -3.779446000
H        6.583459000     -0.942353000     -3.998503000
H        4.889701000     -0.969991000     -4.514367000
C        5.221130000     -2.651296000     -2.341218000
H        6.226728000     -2.996006000     -2.607409000
H        4.982665000     -3.065085000     -1.354335000
H        4.527404000     -3.088869000     -3.066306000
C        6.225614000     -0.606812000     -1.334244000
H        5.985100000     -0.902672000     -0.305236000
H        7.204879000     -1.032326000     -1.578211000
H        6.332244000      0.483493000     -1.363464000
C       -2.357782000      5.064394000     -1.171748000
C       -1.827619000      6.062005000     -0.132897000
H       -1.822036000      5.641392000      0.880865000
H       -0.813512000      6.402970000     -0.370801000
H       -2.471298000      6.947890000     -0.112750000
C       -3.819341000      4.727873000     -0.815267000
H       -3.896229000      4.271790000      0.178848000
H       -4.422057000      5.643207000     -0.806523000
H       -4.276885000      4.042169000     -1.535634000
C       -2.321656000      5.748504000     -2.555162000
H       -2.735612000      5.106719000     -3.339921000
H       -2.911987000      6.672125000     -2.534267000
H       -1.295336000      6.006596000     -2.839140000
C       -1.728175000     -0.004727000      2.578085000
C       -2.028421000     -0.991562000      1.595934000
C       -2.373004000     -2.264649000      2.120429000
C       -2.440480000     -2.475005000      3.484714000
C       -2.171195000     -1.479879000      4.429838000
C       -1.819626000     -0.225744000      3.953200000
H       -2.632341000     -3.082552000      1.457117000
H       -1.622623000      0.590405000      4.642269000
C       -1.798577000     -0.707083000      0.188749000
H       -2.195675000      0.277219000     -0.101659000
C       -2.162745000     -1.758689000     -0.850107000
H       -1.670142000     -1.498743000     -1.796159000
H       -1.730442000     -2.729250000     -0.562302000
H       -2.255413000     -1.693870000      5.489293000
F       -2.789960000     -3.688382000      3.927395000
O       -1.353137000      1.273515000      2.101425000
C       -2.455352000      2.195707000      1.963588000
H       -2.845260000      2.429796000      2.957931000
H       -2.057064000      3.087147000      1.481155000
H       -3.239892000      1.749809000      1.346140000
C        3.919331000     -2.941365000      2.834030000
C        3.527106000     -2.744891000      1.568751000
H        3.206074000     -3.112455000      3.637287000
H        4.972638000     -2.984703000      3.096682000
H        4.276757000     -2.666563000      0.782867000
C        2.121770000     -2.746136000      1.132483000
C        1.134354000     -2.172364000      1.868395000
H        0.090093000     -2.390577000      1.646311000
H        1.349138000     -1.738062000      2.845127000
C        1.831292000     -3.473651000     -0.147266000
H        2.387986000     -3.029047000     -0.980472000
H        2.160687000     -4.516843000     -0.062339000
H        0.766671000     -3.461956000     -0.394888000

110
TS2IP1,4,-2232.531939,-268.98i
Y        1.083274000     -0.123199000      0.715896000
C        2.508155000     -0.040973000     -1.650648000
C        3.177330000      1.218256000      0.208433000
C        1.748615000      1.191266000     -1.649452000
C        4.458219000     -2.069304000     -1.282019000
C        2.225113000      1.987797000     -0.549328000
C        0.928985000      3.894497000     -1.351928000
C        3.572481000     -2.067081000     -2.403323000
C        0.449395000      3.073236000     -2.415958000
C        4.359288000     -1.039856000     -0.359958000
C        0.835565000      1.756232000     -2.566688000
C        2.619783000     -1.090697000     -2.589824000
C        1.776392000      3.327138000     -0.409045000
C        3.925975000      1.711049000      1.413616000
N        2.232068000      0.617146000      2.905059000
C        3.146038000     -0.451829000      3.363304000
C        3.422765000      0.012752000     -0.540738000
H        3.662873000     -2.852594000     -3.147600000
H       -0.218512000      3.503624000     -3.156278000
H        5.052384000     -0.991160000      0.473985000
H        0.481513000      1.179282000     -3.417956000
H        1.982649000     -1.109231000     -3.470458000
H        2.176859000      3.934709000      0.396344000
H        4.381926000      2.692447000      1.219636000
H        4.761974000      1.041693000      1.643658000
H        3.764335000     -0.092331000      4.200326000
H        2.563981000     -1.312766000      3.695490000
H        3.799528000     -0.776311000      2.552318000
C        3.008300000      1.856263000      2.626914000
H        3.576456000      2.144444000      3.526627000
H        2.279003000      2.653047000      2.437341000
C        1.284477000      0.897260000      3.999407000
H        1.815221000      1.142135000      4.931736000
H        0.656289000      1.751127000      3.732550000
H        0.649752000      0.025252000      4.181629000
Si      -6.605077000     -1.044368000     -2.003307000
C       -5.023491000     -0.524779000     -1.047605000
H       -5.339124000     -0.009381000     -0.129231000
H       -4.499976000      0.227781000     -1.657016000
C       -6.112660000     -1.855662000     -3.645857000
H       -5.511136000     -1.178048000     -4.263192000
H       -7.005295000     -2.122742000     -4.223280000
H       -5.536230000     -2.775150000     -3.491368000
C       -7.623098000      0.519963000     -2.331351000
H       -7.912979000      1.011916000     -1.395693000
H       -8.542355000      0.276991000     -2.876633000
H       -7.062248000      1.244081000     -2.933655000
C       -7.607625000     -2.264320000     -0.952959000
H       -7.055178000     -3.191539000     -0.761385000
H       -8.535750000     -2.538286000     -1.467834000
H       -7.883836000     -1.827623000      0.013922000
C        5.505257000     -3.183187000     -1.168076000
C        6.439256000     -3.123091000     -2.394558000
H        6.959834000     -2.160193000     -2.446380000
H        7.194624000     -3.914920000     -2.330283000
H        5.895012000     -3.261583000     -3.334658000
C        4.798700000     -4.553405000     -1.128883000
H        5.541234000     -5.356945000     -1.061661000
H        4.136408000     -4.632927000     -0.258654000
H        4.198827000     -4.735551000     -2.026871000
C        6.365528000     -3.052395000      0.095846000
H        5.761304000     -3.103197000      1.010092000
H        7.085808000     -3.876469000      0.135516000
H        6.939570000     -2.118352000      0.107868000
C        0.532722000      5.376519000     -1.319990000
C        1.107812000      6.111563000     -0.101821000
H        0.755689000      5.679483000      0.843372000
H        2.203842000      6.106577000     -0.099058000
H        0.788078000      7.158889000     -0.120559000
C       -1.002032000      5.516945000     -1.283921000
H       -1.419577000      5.081969000     -0.367437000
H       -1.282781000      6.576186000     -1.303707000
H       -1.484809000      5.034888000     -2.140568000
C        1.074675000      6.058157000     -2.594068000
H        0.659259000      5.615262000     -3.505333000
H        0.812112000      7.122501000     -2.592263000
H        2.165949000      5.977185000     -2.648920000
C       -2.078827000      0.277122000      1.937625000
C       -2.944626000     -0.704281000      1.416075000
C       -3.913848000     -1.207581000      2.303119000
C       -3.999829000     -0.738189000      3.604019000
C       -3.155474000      0.251908000      4.096472000
C       -2.189623000      0.763202000      3.235701000
H       -4.614156000     -1.971028000      1.982854000
H       -1.535742000      1.562416000      3.568246000
C       -2.823159000     -1.197426000      0.039486000
H       -2.169552000     -0.588042000     -0.585163000
C       -4.056184000     -1.670483000     -0.700225000
H       -3.730875000     -2.168269000     -1.621620000
H       -4.579335000     -2.438804000     -0.117259000
H       -3.267309000      0.612108000      5.113182000
F       -4.937040000     -1.246108000      4.409476000
O       -1.090337000      0.847470000      1.095555000
C       -1.586474000      2.033700000      0.423103000
H       -1.817012000      2.796242000      1.171689000
H       -0.804621000      2.385211000     -0.250040000
H       -2.487772000      1.774732000     -0.138080000
C        1.277306000     -2.393573000      1.460145000
C        0.919286000     -2.710971000      0.095758000
H        0.513775000     -2.584223000      2.226695000
H        2.258620000     -2.760578000      1.762351000
H        1.761750000     -2.806529000     -0.593720000
C       -0.329171000     -2.824650000     -0.489510000
C       -1.554523000     -2.937642000      0.283208000
H       -2.285948000     -3.642810000     -0.112035000
H       -1.464329000     -2.991316000      1.366541000
C       -0.456185000     -3.053163000     -1.975357000
H        0.509700000     -2.976799000     -2.481270000
H       -0.864163000     -4.052451000     -2.179453000
H       -1.144081000     -2.334640000     -2.441036000

110
P2IP1,4,-2232.586631
Y        1.022582000     -0.142831000      0.642528000
C        2.645295000     -0.134919000     -1.600811000
C        3.204317000      1.099480000      0.311220000
C        1.941583000      1.127339000     -1.663831000
C        4.469064000     -2.242437000     -1.070092000
C        2.346875000      1.903070000     -0.520632000
C        1.207836000      3.862363000     -1.428309000
C        3.673783000     -2.212085000     -2.257580000
C        0.804859000      3.065488000     -2.542147000
C        4.342557000     -1.203497000     -0.163411000
C        1.147580000      1.733342000     -2.662274000
C        2.785392000     -1.195397000     -2.524823000
C        1.935797000      3.258311000     -0.412363000
C        3.860285000      1.562826000      1.581126000
N        2.029166000      0.499861000      2.928861000
C        2.882472000     -0.592499000      3.443819000
C        3.464555000     -0.115714000     -0.417702000
H        3.787111000     -3.007592000     -2.987972000
H        0.233434000      3.526073000     -3.342703000
H        4.967886000     -1.179146000      0.723499000
H        0.854660000      1.174006000     -3.547771000
H        2.221933000     -1.191807000     -3.454678000
H        2.280827000      3.846521000      0.432205000
H        4.354642000      2.533985000      1.435815000
H        4.657801000      0.870781000      1.872375000
H        3.437118000     -0.255945000      4.333572000
H        2.259611000     -1.446209000      3.714809000
H        3.592016000     -0.919725000      2.683377000
C        2.851188000      1.722517000      2.719195000
H        3.353450000      1.995310000      3.662060000
H        2.156882000      2.536692000      2.477456000
C        1.005527000      0.789780000      3.949517000
H        1.466654000      1.023769000      4.920969000
H        0.406548000      1.649752000      3.640878000
H        0.347345000     -0.074380000      4.079801000
Si      -6.617064000     -1.224395000     -1.892571000
C       -5.000599000     -0.654792000     -1.030168000
H       -5.286656000     -0.051012000     -0.156979000
H       -4.485119000      0.031901000     -1.719990000
C       -6.189397000     -2.191723000     -3.467350000
H       -5.592648000     -1.586630000     -4.160069000
H       -7.103662000     -2.489690000     -3.993511000
H       -5.627188000     -3.106215000     -3.245532000
C       -7.613880000      0.325583000     -2.334153000
H       -7.866308000      0.907041000     -1.439838000
H       -8.553490000      0.054791000     -2.829229000
H       -7.057197000      0.979403000     -3.015610000
C       -7.614177000     -2.322131000     -0.709996000
H       -7.073250000     -3.238484000     -0.446605000
H       -8.559758000     -2.623991000     -1.175068000
H       -7.858300000     -1.793001000      0.218649000
C        5.454014000     -3.399853000     -0.869511000
C        6.479819000     -3.394409000     -2.021870000
H        7.045752000     -2.456203000     -2.040797000
H        7.191657000     -4.218385000     -1.895000000
H        6.002523000     -3.518230000     -2.999652000
C        4.685664000     -4.736977000     -0.874339000
H        5.383762000     -5.572118000     -0.744623000
H        3.955920000     -4.777302000     -0.056929000
H        4.148149000     -4.901708000     -1.814218000
C        6.221713000     -3.293915000      0.454847000
H        5.548959000     -3.310085000      1.321259000
H        6.900833000     -4.147423000      0.554109000
H        6.832685000     -2.384873000      0.504267000
C        0.870743000      5.359233000     -1.425012000
C        1.348566000      6.065755000     -0.149310000
H        0.886891000      5.643629000      0.752238000
H        2.437725000      6.017376000     -0.036725000
H        1.073367000      7.125014000     -0.191294000
C       -0.652447000      5.563774000     -1.544133000
H       -1.178435000      5.144951000     -0.677424000
H       -0.885598000      6.633845000     -1.586184000
H       -1.065209000      5.103649000     -2.448124000
C        1.566895000      6.022351000     -2.632275000
H        1.228802000      5.599889000     -3.584291000
H        1.348975000      7.096623000     -2.649284000
H        2.653851000      5.896499000     -2.576532000
C       -2.156155000      0.549137000      1.707108000
C       -2.960835000     -0.541625000      1.351877000
C       -3.940620000     -0.924835000      2.275648000
C       -4.111836000     -0.220542000      3.459648000
C       -3.337321000      0.888865000      3.780565000
C       -2.349373000      1.273234000      2.881931000
H       -4.595012000     -1.766949000      2.077300000
H       -1.737232000      2.146804000      3.084988000
C       -2.741247000     -1.298648000      0.057645000
H       -2.266788000     -0.605874000     -0.648881000
C       -4.045225000     -1.774476000     -0.612098000
H       -3.751657000     -2.358460000     -1.494359000
H       -4.554366000     -2.489826000      0.048657000
H       -3.514841000      1.430354000      4.703513000
F       -5.062519000     -0.614098000      4.310762000
O       -1.126766000      0.968717000      0.831120000
C       -1.560652000      2.050169000     -0.032510000
H       -1.788287000      2.926922000      0.578712000
H       -0.746626000      2.271413000     -0.722623000
H       -2.452655000      1.733821000     -0.579785000
C        1.189148000     -2.442849000      1.365562000
C        0.759382000     -2.656268000      0.006251000
H        0.456291000     -2.618943000      2.162530000
H        2.166917000     -2.855714000      1.608364000
H        1.564348000     -2.824942000     -0.713892000
C       -0.490319000     -2.462324000     -0.540665000
C       -1.744717000     -2.477011000      0.302869000
H       -2.273091000     -3.418302000      0.081063000
H       -1.491097000     -2.538275000      1.365936000
C       -0.703643000     -2.604837000     -2.026085000
H        0.244661000     -2.597271000     -2.571246000
H       -1.213333000     -3.552264000     -2.255473000
H       -1.336147000     -1.806884000     -2.438192000
