12
R-BBL, E = -306.316461278 a.u.
C       -0.908439000      0.073073000      0.476342000
C        0.108744000      1.161985000      0.082029000
H       -1.206527000      0.100475000      1.528648000
H       -0.087762000      1.681508000     -0.860073000
H        0.377118000      1.887745000      0.853943000
O        0.141208000     -0.957426000      0.311667000
C        1.077696000     -0.014609000     -0.039236000
O        2.227272000     -0.191263000     -0.314528000
C       -2.088151000     -0.179377000     -0.436171000
H       -2.566095000     -1.133827000     -0.193262000
H       -2.832584000      0.616809000     -0.319950000
H       -1.771090000     -0.209630000     -1.484205000
12
S-BBL, E = -306.316461309 a.u.
C        0.908439000      0.073133000      0.476304000
C       -0.108789000      1.161999000      0.081957000
H       -0.377173000      1.887707000      0.853916000
H        0.087701000      1.681523000     -0.860146000
O       -0.141183000     -0.957433000      0.311575000
C       -1.077697000     -0.014650000     -0.039247000
O       -2.227304000     -0.191275000     -0.314438000
H        1.206418000      0.100578000      1.528538000
C        2.088207000     -0.179380000     -0.436077000
H        2.832701000      0.616726000     -0.319785000
H        2.566015000     -1.133872000     -0.193095000
H        1.771270000     -0.209612000     -1.484143000
13
THF, E = -232.305257364 a.u.
C       -1.165420000      0.430733000      0.131870000
O        0.000000000      1.251555000      0.000000000
C        1.165420000      0.430733000     -0.131869000
C        0.733663000     -0.996827000      0.226877000
C       -0.733663000     -0.996827000     -0.226877000
H       -1.535288000      0.483244000      1.167776000
H       -1.948923000      0.823442000     -0.526904000
H        1.535289000      0.483244000     -1.167775000
H        1.948922000      0.823441000      0.526905000
H        1.344014000     -1.761273000     -0.263970000
H        0.796915000     -1.155070000      1.310236000
H       -0.796915000     -1.155069000     -1.310236000
H       -1.344015000     -1.761273000      0.263970000
15
2VP, E = -325.458259573 a.u.
C        0.484003000      0.247335000      0.000081000
C       -0.457018000      1.290257000      0.000071000
C       -1.815553000      0.984070000     -0.000089000
C       -2.200701000     -0.354878000     -0.000269000
C       -1.194271000     -1.325672000     -0.000303000
N        0.109284000     -1.048497000     -0.000119000
H       -2.558826000      1.777094000     -0.000071000
H       -0.119536000      2.323202000      0.000193000
H       -3.246856000     -0.645595000     -0.000390000
H       -1.455383000     -2.383512000     -0.000412000
C        1.925424000      0.552747000      0.000196000
H        2.180326000      1.611802000      0.000093000
C        2.896773000     -0.366598000      0.000391000
H        2.658918000     -1.425696000      0.000492000
H        3.944429000     -0.081378000      0.000461000
118
1a, E = -2286.83559431 a.u.
Y       -0.008460000      1.033009000     -0.074192000
O        0.005793000      1.919619000      2.179520000
C       -1.173465000      2.086780000      3.031929000
H       -1.589443000      1.092157000      3.216953000
C       -0.660679000      2.756888000      4.308018000
H       -1.243814000      2.462496000      5.185397000
C        0.805159000      2.297395000      4.370227000
H        1.434380000      2.946883000      4.985606000
C        1.208059000      2.331014000      2.900734000
H        2.004232000      1.642036000      2.616634000
N       -0.006768000     -1.591706000      0.421524000
C       -0.008627000     -2.393532000     -0.821565000
H       -1.047675000     -2.632394000     -1.065082000
H        0.527995000     -3.346378000     -0.690524000
C        0.616731000     -1.624312000     -1.984273000
H        1.673391000     -1.425464000     -1.807184000
H        0.518523000     -2.189907000     -2.919315000
O       -0.008574000     -0.333940000     -2.142742000
C       -1.121392000     -0.312158000     -3.047818000
H       -1.433658000      0.728501000     -3.133121000
H       -1.953700000     -0.915695000     -2.668740000
H       -0.802488000     -0.680923000     -4.029910000
O        2.096677000      0.586837000      0.213107000
C        2.973119000     -0.420112000      0.186647000
C        2.554820000     -1.693974000      0.644577000
C        1.194372000     -1.853375000      1.277281000
H        1.115553000     -2.875478000      1.684495000
H        1.102505000     -1.166677000      2.130818000
C        4.305344000     -0.268323000     -0.305728000
C        5.119023000     -1.405854000     -0.329500000
H        6.129982000     -1.298907000     -0.703987000
C        4.718338000     -2.682544000      0.101285000
C        3.418104000     -2.794362000      0.592810000
H        3.048495000     -3.747612000      0.959636000
C        4.834257000      1.097278000     -0.793252000
C        4.013099000      1.582022000     -2.012671000
H        4.096261000      0.867836000     -2.841823000
H        4.393595000      2.549476000     -2.365536000
H        2.957738000      1.701440000     -1.763368000
C        6.312242000      1.037022000     -1.232476000
H        6.466071000      0.359752000     -2.080773000
H        6.974167000      0.723122000     -0.416772000
H        6.633199000      2.035826000     -1.550112000
C        5.703891000     -3.863855000      0.036202000
C        5.069244000     -5.179527000      0.526870000
H        5.800230000     -5.993470000      0.457337000
H        4.199972000     -5.463046000     -0.078326000
H        4.749422000     -5.112455000      1.573196000
C        6.932815000     -3.564081000      0.927629000
H        7.650822000     -4.393254000      0.888284000
H        6.631558000     -3.423911000      1.972263000
H        7.453760000     -2.655741000      0.606779000
O       -2.110272000      0.606373000      0.266434000
C       -2.986715000     -0.398542000      0.217599000
C       -2.563151000     -1.692466000      0.625210000
C       -1.210225000     -1.876087000      1.266975000
H       -1.121928000     -1.211056000      2.137155000
H       -1.139903000     -2.907121000      1.652901000
C       -4.332591000     -0.225755000     -0.221132000
C       -5.145506000     -1.366676000     -0.302571000
H       -6.160290000     -1.237475000     -0.651565000
C       -4.731307000     -2.659849000      0.044669000
C       -3.424804000     -2.786459000      0.526331000
H       -3.056039000     -3.758468000      0.849158000
C       -4.898582000      1.169444000     -0.568432000
C       -6.396234000      1.125601000     -0.937681000
H       -6.745592000      2.144229000     -1.142440000
H       -7.010843000      0.723955000     -0.123763000
H       -6.585214000      0.528430000     -1.837484000
C       -4.147501000      1.779283000     -1.775311000
H       -4.569777000      2.760446000     -2.028467000
H       -4.247244000      1.135478000     -2.658557000
H       -3.087351000      1.911614000     -1.555769000
C       -5.643602000     -3.896026000     -0.064497000
C       -5.831495000     -4.530113000      1.334834000
H       -4.875560000     -4.836351000      1.773480000
H       -6.470532000     -5.420220000      1.273750000
H       -6.302098000     -3.819855000      2.024491000
C       -4.995798000     -4.936509000     -1.009541000
H       -4.011809000     -5.255670000     -0.648816000
H       -4.864324000     -4.520691000     -2.015528000
H       -5.626501000     -5.830900000     -1.091482000
C       -7.038114000     -3.551963000     -0.621859000
H       -7.572586000     -2.845407000      0.023357000
H       -6.980103000     -3.119134000     -1.627223000
H       -7.645460000     -4.462222000     -0.688275000
C       -4.757443000      2.106686000      0.656018000
H       -5.330699000      1.718624000      1.507215000
H       -3.711934000      2.201280000      0.954448000
H       -5.144238000      3.105699000      0.416596000
C        4.740050000      2.135507000      0.350970000
H        3.709238000      2.253820000      0.687965000
H        5.355095000      1.824044000      1.204788000
H        5.106249000      3.111849000      0.009415000
C        6.173736000     -4.076517000     -1.422761000
H        5.324179000     -4.303279000     -2.077690000
H        6.674437000     -3.188613000     -1.822878000
H        6.881823000     -4.912819000     -1.482133000
C       -0.072413000      2.962135000     -1.553626000
H        0.712663000      2.781053000     -2.310732000
H       -1.033724000      2.889179000     -2.095787000
Si       0.090475000      4.740229000     -1.001038000
C       -1.157853000      5.142923000      0.391760000
H       -2.184770000      4.911366000      0.081820000
H       -0.942731000      4.554263000      1.292737000
H       -1.124788000      6.203852000      0.670062000
C       -0.226716000      6.007763000     -2.397028000
H       -1.239439000      5.894382000     -2.804445000
H       -0.121704000      7.042963000     -2.046864000
H        0.478246000      5.860863000     -3.224853000
C        1.841499000      5.088636000     -0.323543000
H        2.600157000      4.914414000     -1.096450000
H        1.942895000      6.127744000      0.014466000
H        2.086705000      4.434284000      0.522482000
H        1.472064000      3.343692000      2.575525000
H        0.875432000      1.276645000      4.764587000
H       -0.712647000      3.847778000      4.216135000
H       -1.906863000      2.678976000      2.482759000
123
1b, E = -2632.93418315 a.u.
Y        0.039905000     -0.884760000      0.126299000
O       -0.205709000     -1.062602000      2.535980000
C        0.884439000     -1.063080000      3.508205000
H        1.094689000     -0.021802000      3.780051000
C        0.354707000     -1.865283000      4.691625000
H        0.848598000     -1.592572000      5.628911000
C       -1.143338000     -1.522950000      4.672163000
H       -1.761192000     -2.256671000      5.197922000
C       -1.452346000     -1.485772000      3.176115000
H       -2.231145000     -0.779336000      2.886209000
N        0.217935000     -3.047843000     -0.596383000
Si       0.848840000     -4.174581000      0.568401000
H        1.361540000     -3.344344000      1.725870000
C        2.314084000     -5.239502000     -0.004457000
H        3.099931000     -4.619446000     -0.448258000
H        2.010315000     -5.986644000     -0.747587000
H        2.744738000     -5.777749000      0.849544000
C       -0.454110000     -5.340730000      1.323300000
H       -1.305829000     -4.777414000      1.723540000
H       -0.019540000     -5.929442000      2.141760000
H       -0.846089000     -6.042077000      0.577531000
Si      -0.274749000     -3.520324000     -2.202084000
H       -0.882559000     -2.305956000     -2.855157000
C       -1.588011000     -4.893887000     -2.260088000
H       -2.446498000     -4.637838000     -1.629799000
H       -1.189107000     -5.855830000     -1.915226000
H       -1.949330000     -5.033125000     -3.286865000
C        1.163079000     -4.047040000     -3.334822000
H        1.949953000     -3.283871000     -3.360961000
H        0.801792000     -4.195533000     -4.360720000
H        1.624694000     -4.984165000     -3.002941000
N       -0.079433000      1.780636000      0.318928000
C       -0.095959000      2.422854000     -1.014251000
H        0.926619000      2.726763000     -1.254381000
H       -0.721986000      3.328255000     -1.020312000
C       -0.597450000      1.460707000     -2.089161000
H       -1.635112000      1.176263000     -1.919300000
H       -0.514963000      1.911888000     -3.085878000
O        0.158954000      0.231183000     -2.064363000
C        1.340482000      0.241715000     -2.878463000
H        1.786938000     -0.749364000     -2.802621000
H        2.058588000      0.989577000     -2.525336000
H        1.063144000      0.439405000     -3.920386000
O       -2.091111000     -0.461137000      0.158326000
C       -3.016768000      0.499419000      0.120525000
C       -2.653040000      1.815604000      0.501457000
C       -1.303280000      2.086099000      1.122989000
H       -1.268086000      3.148045000      1.419736000
H       -1.198348000      1.500227000      2.046113000
C       -4.359754000      0.255047000     -0.304373000
C       -5.231807000      1.346940000     -0.361416000
H       -6.248735000      1.166791000     -0.688331000
C       -4.881157000      2.665196000     -0.023995000
C       -3.573403000      2.867011000      0.415010000
H       -3.242857000      3.856390000      0.717722000
C       -4.839965000     -1.159686000     -0.691308000
C       -4.068175000     -1.651600000     -1.937617000
H       -4.253423000     -0.988906000     -2.792591000
H       -4.398567000     -2.660013000     -2.218620000
H       -2.993833000     -1.683593000     -1.753961000
C       -6.343902000     -1.201993000     -1.034938000
H       -6.588757000     -0.582778000     -1.905730000
H       -6.970307000     -0.877969000     -0.195371000
H       -6.626567000     -2.232611000     -1.278687000
C       -5.923270000      3.793699000     -0.128252000
C       -5.341513000      5.163010000      0.273084000
H       -6.113136000      5.936146000      0.180842000
H       -4.503068000      5.453965000     -0.370748000
H       -4.991793000      5.168433000      1.312023000
C       -7.116840000      3.488780000      0.808349000
H       -7.872932000      4.281487000      0.741352000
H       -6.786550000      3.420937000      1.851472000
H       -7.602857000      2.541719000      0.551072000
O        2.109950000     -0.328461000      0.486724000
C        2.947920000      0.696810000      0.329933000
C        2.465705000      2.016332000      0.545570000
C        1.093236000      2.231116000      1.133228000
H        1.013573000      1.691185000      2.085439000
H        0.974186000      3.302517000      1.368361000
C        4.313893000      0.520488000     -0.039813000
C        5.088167000      1.670884000     -0.255339000
H        6.118858000      1.535227000     -0.551534000
C        4.615406000      2.981901000     -0.105093000
C        3.289650000      3.120066000      0.317677000
H        2.875829000      4.111259000      0.494820000
C        4.941967000     -0.885532000     -0.164778000
C        6.449277000     -0.831549000     -0.491120000
H        6.842747000     -1.853367000     -0.540889000
H        7.019926000     -0.296300000      0.276630000
H        6.647944000     -0.357713000     -1.459680000
C        4.260925000     -1.695865000     -1.293015000
H        4.732076000     -2.683173000     -1.385679000
H        4.372178000     -1.184694000     -2.258130000
H        3.198697000     -1.845598000     -1.092835000
C        5.487533000      4.227255000     -0.351704000
C        5.605675000      5.047271000      0.955573000
H        4.625890000      5.376959000      1.317940000
H        6.220650000      5.942262000      0.796227000
H        6.071008000      4.451190000      1.749050000
C        4.837718000      5.109131000     -1.445025000
H        3.829080000      5.429348000     -1.161646000
H        4.761358000      4.563044000     -2.392769000
H        5.436193000      6.012162000     -1.620698000
C        6.911251000      3.866665000     -0.817318000
H        7.448547000      3.274985000     -0.067407000
H        6.901975000      3.300488000     -1.755804000
H        7.487930000      4.783096000     -0.988952000
C        4.791492000     -1.641893000      1.178194000
H        5.301522000     -1.099594000      1.984232000
H        3.739755000     -1.758300000      1.446098000
H        5.242940000     -2.639935000      1.105482000
C       -4.614318000     -2.139159000      0.486567000
H       -3.558009000     -2.193518000      0.754538000
H       -5.184612000     -1.819759000      1.368326000
H       -4.956604000     -3.145517000      0.212239000
C       -6.434425000      3.901204000     -1.584927000
H       -5.611225000      4.132601000     -2.271147000
H       -6.897399000      2.968272000     -1.923394000
H       -7.184865000      4.697127000     -1.673077000
H        1.760647000     -1.492067000      3.022474000
H        0.506273000     -2.936802000      4.519596000
H       -1.318963000     -0.541320000      5.128127000
H       -1.708880000     -2.476523000      2.787199000
113
1c, E = -2032.10067579 a.u.
Y        0.023949000     -1.265345000     -0.039497000
O       -0.089931000     -2.107778000      2.231408000
C        1.020039000     -2.246666000      3.164814000
H        1.043460000     -1.352973000      3.801222000
C        0.701668000     -3.503642000      3.969164000
H        1.179491000     -3.496502000      4.953239000
C       -0.833679000     -3.461750000      4.038720000
H       -1.283258000     -4.436460000      4.248970000
C       -1.213170000     -2.944110000      2.650756000
H       -2.113046000     -2.327049000      2.625085000
C       -0.482183000     -4.124399000     -3.111489000
H       -0.143759000     -3.245906000     -3.673411000
H       -1.554825000     -4.006741000     -2.914783000
H       -0.337496000     -5.012017000     -3.740687000
C       -0.158388000     -5.470104000     -0.987944000
H        0.416363000     -5.544156000     -0.057144000
H       -0.013175000     -6.397367000     -1.556595000
H       -1.222039000     -5.384160000     -0.730842000
N        0.003421000      1.332281000      0.500448000
C       -0.003150000      2.145090000     -0.737197000
H        1.031862000      2.413743000     -0.966004000
H       -0.566189000      3.081780000     -0.603028000
C       -0.594395000      1.377081000     -1.919216000
H       -1.647771000      1.149465000     -1.759614000
H       -0.497141000      1.959221000     -2.844378000
O        0.061052000      0.102462000     -2.092474000
C        1.208478000      0.122237000     -2.952231000
H        1.549718000     -0.909681000     -3.039278000
H        2.012284000      0.736718000     -2.531896000
H        0.920230000      0.499276000     -3.940827000
O       -2.103094000     -0.826902000      0.169098000
C       -2.975541000      0.177618000      0.191977000
C       -2.563071000      1.430960000      0.710722000
C       -1.205582000      1.567468000      1.356467000
H       -1.128982000      2.577031000      1.794011000
H       -1.118435000      0.854587000      2.188669000
C       -4.306772000      0.047283000     -0.312487000
C       -5.126257000      1.179847000     -0.282305000
H       -6.135779000      1.087680000     -0.665469000
C       -4.731537000      2.435332000      0.212750000
C       -3.431901000      2.528412000      0.710284000
H       -3.067092000      3.464714000      1.123052000
C       -4.820551000     -1.293958000     -0.878140000
C       -3.989231000     -1.697620000     -2.120024000
H       -4.079346000     -0.938956000     -2.907962000
H       -4.355201000     -2.648709000     -2.528987000
H       -2.933396000     -1.815302000     -1.870776000
C       -6.297918000     -1.224087000     -1.316809000
H       -6.457212000     -0.501006000     -2.125326000
H       -6.963690000     -0.962947000     -0.485736000
H       -6.608920000     -2.206224000     -1.691602000
C       -5.721374000      3.614797000      0.202121000
C       -5.099495000      4.903047000      0.774887000
H       -5.833358000      5.716805000      0.741943000
H       -4.224195000      5.223522000      0.197675000
H       -4.792287000      4.777509000      1.819586000
C       -6.961381000      3.261316000      1.058123000
H       -7.681732000      4.089436000      1.056205000
H       -6.673612000      3.062285000      2.096990000
H       -7.474823000      2.371520000      0.678925000
O        2.128785000     -0.841689000      0.376708000
C        2.987125000      0.171979000      0.303868000
C        2.555586000      1.465935000      0.704169000
C        1.202234000      1.636882000      1.348577000
H        1.121518000      0.974925000      2.221218000
H        1.117652000      2.669479000      1.727341000
C        4.326899000      0.008526000     -0.157923000
C        5.128906000      1.155303000     -0.258891000
H        6.139383000      1.033555000     -0.623308000
C        4.707816000      2.447138000      0.087804000
C        3.406221000      2.566488000      0.585777000
H        3.033137000      3.538306000      0.904699000
C        4.892985000     -1.387402000     -0.504013000
C        6.378144000     -1.334115000     -0.919299000
H        6.731604000     -2.350900000     -1.126547000
H        7.013435000     -0.919532000     -0.128067000
H        6.533242000     -0.741894000     -1.828916000
C        4.112302000     -2.027216000     -1.677665000
H        4.547993000     -3.002410000     -1.931965000
H        4.172129000     -1.393849000     -2.572104000
H        3.062251000     -2.180604000     -1.422005000
C        5.607879000      3.690633000     -0.040346000
C        5.807659000      4.335252000      1.352510000
H        4.854481000      4.635248000      1.801278000
H        6.437733000      5.230823000      1.278069000
H        6.293175000      3.633444000      2.040478000
C        4.939914000      4.720034000     -0.983543000
H        3.956689000      5.031075000     -0.613793000
H        4.801609000      4.297577000     -1.985899000
H        5.560585000      5.620382000     -1.077124000
C        6.998546000      3.355684000     -0.612676000
H        7.546504000      2.656777000      0.029548000
H        6.932255000      2.917287000     -1.615126000
H        7.597333000      4.270747000     -0.690786000
C        4.796124000     -2.309464000      0.736280000
H        5.381041000     -1.900717000      1.569512000
H        3.758122000     -2.417426000      1.056671000
H        5.193610000     -3.305500000      0.501237000
C       -4.715201000     -2.398474000      0.201672000
H       -3.682736000     -2.520264000      0.532853000
H       -5.336283000     -2.148356000      1.071097000
H       -5.069339000     -3.356807000     -0.200261000
C       -6.172601000      3.908052000     -1.248742000
H       -5.316403000      4.183828000     -1.875689000
H       -6.654671000      3.038719000     -1.708068000
H       -6.891018000      4.737521000     -1.269770000
O        0.141199000     -3.081129000     -1.026066000
C        0.290406000     -4.240849000     -1.790093000
H        1.360370000     -4.375810000     -2.036333000
H        1.939007000     -2.290959000      2.579892000
H        1.038066000     -4.396923000      3.430139000
H       -1.161946000     -2.760778000      4.815177000
H       -1.312529000     -3.754546000      1.920717000
105
1a_dis, E = -2054.49907454 a.u.
Y        0.003350000      1.191057000     -0.072391000
N        0.087023000     -1.384874000     -0.537292000
C        0.175094000     -2.130335000      0.733980000
H        1.227498000     -2.143459000      1.029944000
H       -0.149867000     -3.177714000      0.613847000
C       -0.635213000     -1.502738000      1.860407000
H       -1.713747000     -1.594588000      1.703060000
H       -0.368763000     -1.991698000      2.806834000
O       -0.298100000     -0.100715000      1.961624000
C       -0.765858000      0.488715000      3.187767000
H       -0.497175000      1.543293000      3.153692000
H       -0.279708000     -0.004315000      4.037817000
H       -1.854395000      0.382305000      3.265295000
O       -2.013154000      0.826675000     -0.747570000
C       -2.906358000     -0.159046000     -0.588405000
C       -2.481382000     -1.494545000     -0.787957000
C       -1.110529000     -1.759234000     -1.357490000
H       -1.031068000     -2.829000000     -1.612198000
H       -1.004619000     -1.199171000     -2.295924000
C       -4.262673000      0.085544000     -0.217716000
C       -5.083846000     -1.027282000     -0.006147000
H       -6.110999000     -0.850534000      0.289539000
C       -4.672592000     -2.363085000     -0.158979000
C       -3.355261000     -2.565832000     -0.569653000
H       -2.981466000     -3.570779000     -0.743534000
C       -4.815606000      1.519322000     -0.068396000
C       -4.104819000      2.251393000      1.094998000
H       -4.274880000      1.725702000      2.043763000
H       -4.501980000      3.269038000      1.202932000
H       -3.029331000      2.323886000      0.926300000
C       -6.327789000      1.539055000      0.238092000
H       -6.565125000      1.058390000      1.194519000
H       -6.913771000      1.049276000     -0.548115000
H       -6.667650000      2.578990000      0.303059000
C       -5.664268000     -3.511209000      0.102584000
C       -5.029684000     -4.895272000     -0.133177000
H       -5.766025000     -5.681111000      0.071002000
H       -4.171759000     -5.067889000      0.527419000
H       -4.693829000     -5.018693000     -1.169251000
C       -6.881510000     -3.377359000     -0.844090000
H       -7.598805000     -4.188780000     -0.666748000
H       -6.566787000     -3.423995000     -1.893009000
H       -7.409850000     -2.429447000     -0.697171000
O        2.085861000      0.871782000     -0.463439000
C        3.012716000     -0.092260000     -0.403249000
C        2.645159000     -1.403506000     -0.797425000
C        1.288453000     -1.648789000     -1.404821000
H        1.157836000     -1.007715000     -2.287264000
H        1.240765000     -2.690650000     -1.761037000
C        4.341937000      0.148313000      0.042548000
C        5.214978000     -0.948100000      0.106241000
H        6.222500000     -0.767686000      0.453463000
C        4.866964000     -2.257865000     -0.252311000
C        3.561258000     -2.453289000     -0.712004000
H        3.237230000     -3.443177000     -1.027970000
C        4.817261000      1.562630000      0.437501000
C        6.308181000      1.596211000      0.834711000
H        6.590059000      2.625966000      1.082937000
H        6.960922000      1.264512000      0.018933000
H        6.517551000      0.978248000      1.715719000
C        4.009420000      2.076851000      1.653763000
H        4.356610000      3.076780000      1.945010000
H        4.144189000      1.411000000      2.515647000
H        2.943431000      2.138551000      1.428989000
C        5.847085000     -3.443318000     -0.169595000
C        6.045341000     -4.052202000     -1.578640000
H        5.100420000     -4.407804000     -2.003690000
H        6.734724000     -4.905124000     -1.538006000
H        6.462421000     -3.310076000     -2.269024000
C        5.273150000     -4.526672000      0.774838000
H        4.305094000     -4.900646000      0.423746000
H        5.130917000     -4.127496000      1.786020000
H        5.956185000     -5.383130000      0.840435000
C        7.229510000     -3.028160000      0.368643000
H        7.712797000     -2.286172000     -0.277115000
H        7.164862000     -2.610154000      1.379818000
H        7.887023000     -3.904149000      0.414146000
C        4.642312000      2.528044000     -0.760382000
H        5.259402000      2.205287000     -1.608001000
H        3.602346000      2.567423000     -1.089391000
H        4.959952000      3.540932000     -0.480404000
C       -4.607337000      2.301109000     -1.388783000
H       -3.551902000      2.343019000     -1.663561000
H       -5.157879000      1.823847000     -2.208799000
H       -4.983487000      3.327079000     -1.284590000
C       -6.152549000     -3.453222000      1.569852000
H       -5.312849000     -3.570120000      2.265473000
H       -6.643708000     -2.501275000      1.797524000
H       -6.872930000     -4.256683000      1.769368000
C       -0.064387000      3.280195000      1.154174000
H       -0.970220000      3.474048000      1.747351000
H        0.804117000      3.437392000      1.811828000
Si       0.003697000      4.497481000     -0.273720000
C        0.108867000      3.504673000     -1.943526000
H        1.024785000      2.899722000     -2.044631000
H       -0.775440000      2.878159000     -2.147972000
H        0.146321000      4.218584000     -2.775889000
C        1.545506000      5.610762000     -0.257798000
H        2.460951000      5.008140000     -0.225281000
H        1.594860000      6.250592000     -1.147650000
H        1.542078000      6.259457000      0.626377000
C       -1.567245000      5.558687000     -0.421802000
H       -1.668100000      6.219310000      0.447671000
H       -1.551555000      6.184453000     -1.322727000
H       -2.462326000      4.926952000     -0.465616000
110
1b_dis, E = -2400.59555908 a.u.
Y       -0.006128000      0.976029000     -0.415864000
N        0.003458000      3.118595000      0.336497000
Si       0.043488000      3.927334000     -1.194024000
H        0.057959000      2.690848000     -2.137651000
C        1.608593000      4.903478000     -1.611900000
H        2.503059000      4.297986000     -1.435096000
H        1.677558000      5.804403000     -0.989310000
H        1.605586000      5.221151000     -2.661770000
C       -1.489713000      4.920219000     -1.679340000
H       -2.396127000      4.320262000     -1.551230000
H       -1.430875000      5.243118000     -2.725871000
H       -1.583456000      5.815238000     -1.053116000
Si      -0.104569000      3.984031000      1.847753000
H       -0.754454000      5.332271000      1.635063000
C        1.594282000      4.349879000      2.619243000
H        2.223589000      4.918813000      1.925352000
H        2.136886000      3.431844000      2.877526000
H        1.481336000      4.942097000      3.536368000
C       -1.157406000      3.058053000      3.126392000
H       -2.192161000      2.959988000      2.782315000
H       -1.165717000      3.601321000      4.079418000
H       -0.769937000      2.049573000      3.313384000
N       -0.037565000     -1.688436000     -0.555741000
C       -0.020804000     -2.275175000      0.803156000
H        1.015944000     -2.510162000      1.059909000
H       -0.592956000     -3.214430000      0.846402000
C       -0.589064000     -1.300535000      1.831268000
H       -1.633108000     -1.064433000      1.619353000
H       -0.519529000     -1.707380000      2.847431000
O        0.117918000     -0.036383000      1.785598000
C        1.329108000     -0.000385000      2.563402000
H        1.744124000      1.001910000      2.456067000
H        2.055172000     -0.733700000      2.198608000
H        1.088626000     -0.189501000      3.615509000
O       -2.060309000      0.541565000     -0.887310000
C       -2.990961000     -0.398574000     -0.682520000
C       -2.605915000     -1.756954000     -0.772562000
C       -1.250504000     -2.100274000     -1.334487000
H       -1.200641000     -3.189177000     -1.499792000
H       -1.143226000     -1.623640000     -2.318277000
C       -4.346050000     -0.083271000     -0.369234000
C       -5.200450000     -1.149703000     -0.069218000
H       -6.227144000     -0.919685000      0.188416000
C       -4.822745000     -2.503976000     -0.085190000
C       -3.509837000     -2.780669000     -0.466325000
H       -3.164715000     -3.807193000     -0.550788000
C       -4.861976000      1.370908000     -0.387949000
C       -4.141495000      2.216497000      0.688264000
H       -4.305027000      1.791355000      1.686826000
H       -4.537770000      3.240429000      0.692783000
H       -3.067262000      2.269500000      0.504970000
C       -6.375892000      1.461727000     -0.104796000
H       -6.633080000      1.099588000      0.897634000
H       -6.967015000      0.899013000     -0.836545000
H       -6.690255000      2.510026000     -0.163849000
C       -5.847259000     -3.594543000      0.277632000
C       -5.237095000     -5.008233000      0.222306000
H       -5.993165000     -5.750658000      0.502713000
H       -4.395160000     -5.115229000      0.916534000
H       -4.884382000     -5.261929000     -0.784082000
C       -7.034857000     -3.546506000     -0.713681000
H       -7.777861000     -4.314368000     -0.463294000
H       -6.693730000     -3.724281000     -1.740062000
H       -7.540453000     -2.575258000     -0.694420000
O        2.033904000      0.511145000     -0.938325000
C        2.934966000     -0.454002000     -0.722206000
C        2.515149000     -1.807051000     -0.810909000
C        1.150062000     -2.127149000     -1.361534000
H        1.034689000     -1.645090000     -2.341138000
H        1.080011000     -3.214005000     -1.532244000
C        4.295297000     -0.176164000     -0.407143000
C        5.129399000     -1.263587000     -0.103708000
H        6.157174000     -1.051418000      0.154994000
C        4.719720000     -2.604066000     -0.122394000
C        3.395958000     -2.845694000     -0.503724000
H        3.030949000     -3.867937000     -0.585897000
C        4.850704000      1.264379000     -0.427659000
C        6.367933000      1.315764000     -0.150163000
H        6.709233000      2.355420000     -0.212347000
H        6.941398000      0.736507000     -0.882861000
H        6.620211000      0.948918000      0.851867000
C        4.160345000      2.131697000      0.650965000
H        4.581948000      3.145164000      0.650029000
H        4.323995000      1.707533000      1.650452000
H        3.086479000      2.214713000      0.475589000
C        5.655626000     -3.777365000      0.222175000
C        5.785964000     -4.716274000     -1.001262000
H        4.816783000     -5.127726000     -1.303548000
H        6.448562000     -5.560503000     -0.771859000
H        6.203101000     -4.180209000     -1.861396000
C        5.069778000     -4.574250000      1.412581000
H        4.075675000     -4.973617000      1.183096000
H        4.978256000     -3.937960000      2.300999000
H        5.717900000     -5.422105000      1.668283000
C        7.070102000     -3.308764000      0.614770000
H        7.562345000     -2.768047000     -0.201568000
H        7.054948000     -2.656535000      1.495643000
H        7.692812000     -4.177707000      0.857121000
C        4.619048000      1.886562000     -1.826940000
H        5.157070000      1.317509000     -2.595041000
H        3.558492000      1.895484000     -2.085752000
H        4.994570000      2.917817000     -1.849024000
C       -4.618088000      1.985489000     -1.788344000
H       -3.558522000      1.963971000     -2.051022000
H       -5.174986000      1.432524000     -2.554836000
H       -4.963143000      3.027328000     -1.808925000
C       -6.374195000     -3.358093000      1.713294000
H       -5.556122000     -3.398914000      2.442277000
H       -6.859893000     -2.381698000      1.812788000
H       -7.110177000     -4.125472000      1.984843000
100
1c_dis, E = -1799.7680548 a.u.
Y        0.056911000      1.099541000     -0.145413000
C       -0.612045000      4.612522000      2.415633000
H       -0.360060000      3.955936000      3.257391000
H       -1.675244000      4.480871000      2.180467000
H       -0.455266000      5.648425000      2.740834000
C       -0.042646000      5.228809000      0.024471000
H        0.592429000      4.983215000     -0.834443000
H        0.145945000      6.273386000      0.302308000
H       -1.090558000      5.136758000     -0.286843000
N        0.110639000     -1.463810000     -0.508961000
C        0.181666000     -2.149521000      0.797059000
H        1.226906000     -2.122785000      1.119817000
H       -0.112560000     -3.209707000      0.711603000
C       -0.675062000     -1.497436000      1.874291000
H       -1.746020000     -1.626218000      1.692533000
H       -0.420040000     -1.929267000      2.851028000
O       -0.380079000     -0.083176000      1.908355000
C       -0.940097000      0.580195000      3.056658000
H       -0.707244000      1.638683000      2.947332000
H       -0.486241000      0.177758000      3.969631000
H       -2.026191000      0.433558000      3.081909000
O       -1.810660000      0.866623000     -1.198262000
C       -2.775630000     -0.008734000     -0.880746000
C       -2.453388000     -1.388296000     -0.822491000
C       -1.099770000     -1.848750000     -1.308826000
H       -1.106107000     -2.945533000     -1.418623000
H       -0.932825000     -1.423144000     -2.304782000
C       -4.118651000      0.396629000     -0.612073000
C       -5.029880000     -0.595569000     -0.235999000
H       -6.047379000     -0.293572000     -0.018192000
C       -4.722478000     -1.964475000     -0.133413000
C       -3.416700000     -2.335257000     -0.453139000
H       -3.122540000     -3.380994000     -0.439184000
C       -4.558582000      1.869702000     -0.755100000
C       -3.825286000      2.754607000      0.281324000
H       -4.049591000      2.420507000      1.302921000
H       -4.160342000      3.796421000      0.191983000
H       -2.743253000      2.737102000      0.140817000
C       -6.072495000      2.055412000     -0.523018000
H       -6.374331000      1.785535000      0.496084000
H       -6.672468000      1.467130000     -1.226931000
H       -6.331949000      3.109916000     -0.671015000
C       -5.809589000     -2.971152000      0.284698000
C       -5.279237000     -4.417349000      0.328543000
H       -6.081494000     -5.098375000      0.635111000
H       -4.458585000     -4.529520000      1.047226000
H       -4.921197000     -4.749799000     -0.652648000
C       -6.982370000     -2.923627000     -0.724247000
H       -7.767870000     -3.633677000     -0.436017000
H       -6.640492000     -3.184421000     -1.732411000
H       -7.435865000     -1.928119000     -0.773887000
O        1.957198000      0.906561000     -1.136322000
C        2.938996000      0.051241000     -0.812440000
C        2.649488000     -1.339589000     -0.810707000
C        1.318137000     -1.806932000     -1.339585000
H        1.142018000     -1.345056000     -2.316894000
H        1.342962000     -2.898399000     -1.490704000
C        4.256660000      0.479937000     -0.485814000
C        5.186232000     -0.502666000     -0.112115000
H        6.183258000     -0.176681000      0.148877000
C        4.910298000     -1.876591000     -0.061816000
C        3.621216000     -2.268626000     -0.435567000
H        3.357431000     -3.324527000     -0.459306000
C        4.660135000      1.968966000     -0.551629000
C        6.160931000      2.184615000     -0.265037000
H        6.395362000      3.251076000     -0.360546000
H        6.797679000      1.642816000     -0.974057000
H        6.439534000      1.879046000      0.750416000
C        3.871828000      2.785297000      0.501196000
H        4.188166000      3.836411000      0.477845000
H        4.062664000      2.401568000      1.511633000
H        2.796344000      2.754128000      0.317573000
C        5.953583000     -2.930981000      0.353551000
C        6.195604000     -3.913123000     -0.817843000
H        5.276650000     -4.434062000     -1.108109000
H        6.935418000     -4.673616000     -0.537498000
H        6.570249000     -3.382817000     -1.700798000
C        5.433574000     -3.721216000      1.578467000
H        4.487782000     -4.230023000      1.361728000
H        5.266500000     -3.052861000      2.431488000
H        6.160026000     -4.485430000      1.882863000
C        7.307207000     -2.301580000      0.734856000
H        7.754288000     -1.755833000     -0.103753000
H        7.211590000     -1.609998000      1.579803000
H        8.011620000     -3.088342000      1.029066000
C        4.379325000      2.528486000     -1.968211000
H        4.981587000      1.998955000     -2.716759000
H        3.326512000      2.421156000     -2.234910000
H        4.647032000      3.592239000     -2.013614000
C       -4.248579000      2.371833000     -2.187061000
H       -3.184706000      2.286137000     -2.414947000
H       -4.809780000      1.789577000     -2.928242000
H       -4.546605000      3.423271000     -2.290700000
C       -6.338133000     -2.612747000      1.694233000
H       -5.532634000     -2.658846000      2.437175000
H       -6.761804000     -1.603356000      1.724680000
H       -7.124033000     -3.314031000      2.002172000
O        0.061867000      2.945347000      0.795395000
C        0.251689000      4.278233000      1.192261000
H        1.309013000      4.415516000      1.479828000
117
2a, E = -2360.8384954 a.u.
Y        0.028694000      0.919526000     -0.354655000
N        0.138905000     -1.612425000      0.454924000
C        0.217120000     -2.554043000     -0.682269000
H       -0.800605000     -2.872497000     -0.924555000
H        0.794147000     -3.456266000     -0.424589000
C        0.844971000     -1.897982000     -1.911325000
H        1.883595000     -1.624596000     -1.729472000
H        0.806915000     -2.576616000     -2.772792000
O        0.165607000     -0.669395000     -2.247316000
C       -0.921200000     -0.817769000     -3.171924000
H       -1.265156000      0.187369000     -3.415868000
H       -1.744227000     -1.390043000     -2.729922000
H       -0.561709000     -1.311854000     -4.082434000
O        2.140318000      0.605274000     -0.015326000
C        3.065885000     -0.341159000      0.140746000
C        2.694397000     -1.559464000      0.761892000
C        1.321069000     -1.703396000      1.370567000
H        1.274222000     -2.668642000      1.902474000
H        1.170054000     -0.919536000      2.125978000
C        4.409172000     -0.183409000     -0.318575000
C        5.278579000     -1.267623000     -0.161746000
H        6.296371000     -1.158125000     -0.517116000
C        4.923647000     -2.494469000      0.426067000
C        3.612929000     -2.607541000      0.889687000
H        3.277704000     -3.520227000      1.374227000
C        4.887360000      1.134326000     -0.964359000
C        4.106578000      1.399582000     -2.274702000
H        4.282087000      0.593617000     -2.998640000
H        4.443162000      2.339128000     -2.732311000
H        3.033532000      1.472750000     -2.092130000
C        6.387332000      1.105328000     -1.323946000
H        6.621360000      0.332648000     -2.065759000
H        7.019950000      0.939748000     -0.443928000
H        6.672361000      2.070959000     -1.757584000
C        5.961086000     -3.626690000      0.533502000
C        5.389086000     -4.879093000      1.225028000
H        6.158256000     -5.658448000      1.278107000
H        4.536497000     -5.294142000      0.674845000
H        5.063337000     -4.665627000      2.249712000
C        7.181314000     -3.145166000      1.355082000
H        7.931661000     -3.942201000      1.435279000
H        6.880032000     -2.857779000      2.369171000
H        7.666117000     -2.278171000      0.894123000
O       -2.063874000      0.417278000     -0.083019000
C       -2.887468000     -0.627100000     -0.003716000
C       -2.415861000     -1.827672000      0.593270000
C       -1.079529000     -1.848958000      1.294351000
H       -1.059328000     -1.070759000      2.069177000
H       -0.970927000     -2.815002000      1.815794000
C       -4.227922000     -0.585169000     -0.488939000
C       -4.984634000     -1.765276000     -0.429315000
H       -5.994649000     -1.735898000     -0.813909000
C       -4.518698000     -2.975232000      0.103187000
C       -3.222013000     -2.966663000      0.627063000
H       -2.818365000     -3.864363000      1.092278000
C       -4.846310000      0.722443000     -1.030594000
C       -6.328991000      0.557316000     -1.424464000
H       -6.716860000      1.520253000     -1.776700000
H       -6.949167000      0.242112000     -0.577260000
H       -6.464598000     -0.166214000     -2.237035000
C       -4.089476000      1.205289000     -2.290227000
H       -4.537008000      2.132867000     -2.670846000
H       -4.150048000      0.454228000     -3.088399000
H       -3.039040000      1.398479000     -2.069320000
C       -5.368126000     -4.258648000      0.155150000
C       -5.571149000     -4.689096000      1.627767000
H       -4.616608000     -4.882461000      2.129126000
H       -6.169354000     -5.607659000      1.683929000
H       -6.092136000     -3.908231000      2.193722000
C       -4.644014000     -5.393251000     -0.608786000
H       -3.659434000     -5.607701000     -0.179064000
H       -4.497960000     -5.123366000     -1.661397000
H       -5.231058000     -6.319996000     -0.573941000
C       -6.759079000     -4.071824000     -0.481291000
H       -7.347633000     -3.308414000      0.040306000
H       -6.689802000     -3.786144000     -1.537288000
H       -7.319127000     -5.012807000     -0.428923000
C       -4.782408000      1.815224000      0.065280000
H       -5.354843000      1.505786000      0.948834000
H       -3.750757000      2.004961000      0.367658000
H       -5.215923000      2.752701000     -0.306767000
C        4.675029000      2.308699000      0.021814000
H        3.625170000      2.400775000      0.304132000
H        5.268971000      2.158037000      0.932154000
H        4.997396000      3.252013000     -0.438072000
C        6.432331000     -4.036398000     -0.882384000
H        5.591439000     -4.406323000     -1.481054000
H        6.878623000     -3.193782000     -1.420957000
H        7.185307000     -4.832934000     -0.824401000
C       -0.652895000      3.542819000      4.578298000
C       -0.478818000      4.119219000      3.156451000
H        0.184800000      3.739271000      5.250674000
H       -1.357350000      4.598186000      2.716383000
H        0.405311000      4.734333000      2.972813000
O       -0.461748000      2.168716000      4.007933000
C       -0.310970000      2.665172000      2.770897000
O       -0.102839000      2.028485000      1.760054000
C       -1.992491000      3.675822000      5.260506000
H       -2.058591000      2.999825000      6.118675000
H       -2.119868000      4.702577000      5.622004000
H       -2.810736000      3.445707000      4.569948000
C       -0.054169000      2.716861000     -1.995934000
H       -0.926457000      2.542166000     -2.651922000
H        0.837954000      2.575206000     -2.632731000
Si      -0.113630000      4.511333000     -1.488292000
C       -0.029531000      5.751958000     -2.940678000
H       -0.861886000      5.592944000     -3.637575000
H       -0.074145000      6.793835000     -2.597100000
H        0.901538000      5.626279000     -3.507429000
C       -1.742974000      4.885508000     -0.555705000
H       -1.876864000      4.220099000      0.306825000
H       -1.779440000      5.923261000     -0.199226000
H       -2.607365000      4.731180000     -1.213406000
C        1.342064000      4.950939000     -0.325274000
H        1.298321000      5.999145000     -0.001355000
H        1.352402000      4.316004000      0.569881000
H        2.302786000      4.801803000     -0.833198000
122
2b, E = -2706.93420501 a.u.
Y        0.111215000     -0.838031000     -0.011472000
N        0.146355000     -2.966063000     -0.865660000
Si       0.628964000     -4.156815000      0.302204000
H        0.881928000     -3.381421000      1.581658000
C        2.223150000     -5.116079000     -0.070656000
H        3.043654000     -4.431457000     -0.307209000
H        2.093658000     -5.797761000     -0.919874000
H        2.518656000     -5.717057000      0.798823000
C       -0.716273000     -5.435768000      0.742190000
H       -1.682076000     -4.952440000      0.933079000
H       -0.430152000     -6.007262000      1.635014000
H       -0.868684000     -6.152452000     -0.073448000
Si      -0.239347000     -3.325934000     -2.527751000
H       -0.645446000     -2.029190000     -3.179915000
C       -1.686353000     -4.535851000     -2.769411000
H       -2.574263000     -4.200275000     -2.222553000
H       -1.435966000     -5.545632000     -2.422428000
H       -1.949241000     -4.604853000     -3.832655000
C        1.233708000     -3.979225000     -3.542727000
H        2.104026000     -3.318910000     -3.449515000
H        0.966591000     -4.041067000     -4.605628000
H        1.543465000     -4.979730000     -3.217944000
N        0.134160000      1.786466000      0.369843000
C        0.245357000      2.520051000     -0.910883000
H        1.302601000      2.742478000     -1.078970000
H       -0.294410000      3.479122000     -0.876447000
C       -0.282073000      1.690991000     -2.080060000
H       -1.348479000      1.490995000     -1.983830000
H       -0.106605000      2.207268000     -3.032103000
O        0.362118000      0.398890000     -2.120256000
C        1.563966000      0.357303000     -2.903752000
H        1.914420000     -0.674179000     -2.895045000
H        2.337437000      1.005774000     -2.478681000
H        1.336845000      0.656515000     -3.933559000
O       -2.003117000     -0.296086000     -0.064765000
C       -2.855983000      0.729317000     -0.088956000
C       -2.437189000      1.987068000      0.416386000
C       -1.109793000      2.132816000      1.124261000
H       -1.021818000      3.174534000      1.475931000
H       -1.093997000      1.501072000      2.021531000
C       -4.176424000      0.614110000     -0.627619000
C       -4.976236000      1.761328000     -0.645739000
H       -5.976120000      1.678188000     -1.054729000
C       -4.571048000      3.020890000     -0.173587000
C       -3.284708000      3.099758000      0.358556000
H       -2.913037000      4.039261000      0.757298000
C       -4.702634000     -0.720506000     -1.197838000
C       -3.877539000     -1.109070000     -2.446995000
H       -3.985559000     -0.347914000     -3.229951000
H       -4.229348000     -2.064058000     -2.858380000
H       -2.817581000     -1.209792000     -2.209415000
C       -6.182600000     -0.641771000     -1.627617000
H       -6.342740000      0.079064000     -2.437472000
H       -6.841814000     -0.373697000     -0.793302000
H       -6.501185000     -1.622738000     -1.999038000
C       -5.533456000      4.220432000     -0.247179000
C       -4.898837000      5.511510000      0.304764000
H       -5.613108000      6.339529000      0.227428000
H       -4.001111000      5.795764000     -0.256671000
H       -4.623202000      5.410781000      1.360917000
C       -6.804562000      3.919599000      0.582543000
H       -7.506720000      4.761805000      0.534299000
H       -6.550971000      3.747917000      1.635208000
H       -7.326124000      3.029068000      0.216069000
O        2.200653000     -0.442101000      0.380934000
C        3.097120000      0.543548000      0.384971000
C        2.674247000      1.855426000      0.730384000
C        1.288366000      2.082069000      1.282244000
H        1.135558000      1.450351000      2.166078000
H        1.212640000      3.128994000      1.621305000
C        4.468984000      0.330894000      0.060245000
C        5.310038000      1.452242000      0.000586000
H        6.345182000      1.291099000     -0.266068000
C        4.897475000      2.764092000      0.272062000
C        3.563475000      2.929227000      0.658019000
H        3.193441000      3.917035000      0.927015000
C        5.028991000     -1.089210000     -0.175649000
C        6.550462000     -1.088581000     -0.432601000
H        6.893363000     -2.121554000     -0.563063000
H        7.110270000     -0.659592000      0.406386000
H        6.819055000     -0.537782000     -1.341985000
C        4.359701000     -1.750161000     -1.403831000
H        4.788805000     -2.745543000     -1.578439000
H        4.532290000     -1.151792000     -2.307950000
H        3.284613000     -1.863710000     -1.256092000
C        5.839628000      3.979533000      0.187491000
C        5.953278000      4.648834000      1.578432000
H        4.978770000      4.988014000      1.946167000
H        6.616056000      5.522625000      1.534971000
H        6.361419000      3.947951000      2.315700000
C        5.274290000      5.005886000     -0.823626000
H        4.277573000      5.355462000     -0.533042000
H        5.195452000      4.564798000     -1.824395000
H        5.928508000      5.884644000     -0.890616000
C        7.258569000      3.593856000     -0.272535000
H        7.740079000      2.900266000      0.426206000
H        7.252418000      3.128236000     -1.264857000
H        7.886036000      4.490965000     -0.331484000
C        4.775905000     -1.955158000      1.083559000
H        5.298513000     -1.532650000      1.950664000
H        3.710880000     -2.011894000      1.316902000
H        5.154551000     -2.973802000      0.926991000
C       -4.600285000     -1.840787000     -0.134345000
H       -3.562270000     -1.994103000      0.164786000
H       -5.195183000     -1.584120000      0.752626000
H       -4.990780000     -2.784324000     -0.537176000
C       -5.936133000      4.478700000     -1.718934000
H       -5.055405000      4.709453000     -2.329748000
H       -6.430298000      3.608589000     -2.163800000
H       -6.629289000      5.326856000     -1.787317000
C       -2.378224000     -2.094743000      4.597712000
C       -2.235388000     -2.447684000      3.101635000
H       -3.259619000     -1.495481000      4.835712000
H       -1.919735000     -3.469940000      2.876899000
H       -3.051759000     -2.155108000      2.437056000
O       -1.219388000     -1.153892000      4.451534000
C       -1.099603000     -1.451287000      3.148807000
O       -0.288667000     -0.971788000      2.380870000
C       -2.100967000     -3.158778000      5.631469000
H       -1.969353000     -2.711702000      6.621775000
H       -2.947540000     -3.853274000      5.678111000
H       -1.198603000     -3.726425000      5.380796000
112
2c, E = -2106.10645669 a.u.
Y       -0.019256000     -1.114491000     -0.144570000
N       -0.245569000      1.413806000      0.573165000
C       -0.376846000      2.299802000     -0.605769000
H        0.619462000      2.676930000     -0.852718000
H       -1.016404000      3.169545000     -0.389330000
C       -0.946413000      1.559144000     -1.815845000
H       -1.964685000      1.218751000     -1.632898000
H       -0.946940000      2.209981000     -2.699398000
O       -0.180485000      0.369132000     -2.109236000
C        0.922021000      0.570230000     -3.004802000
H        1.352451000     -0.412147000     -3.200011000
H        1.683900000      1.219886000     -2.560785000
H        0.556144000      1.002444000     -3.943953000
O       -2.155905000     -0.867600000      0.123863000
C       -3.119771000      0.036182000      0.280927000
C       -2.799159000      1.276287000      0.886871000
C       -1.431622000      1.482347000      1.489535000
H       -1.418667000      2.460494000      1.998466000
H       -1.251833000      0.722038000      2.262830000
C       -4.458917000     -0.187236000     -0.163292000
C       -5.376321000      0.856378000     -0.006771000
H       -6.391829000      0.696406000     -0.349258000
C       -5.072496000      2.103943000      0.566286000
C       -3.763552000      2.282445000      1.014313000
H       -3.467103000      3.214020000      1.488148000
C       -4.878194000     -1.532010000     -0.793032000
C       -4.099621000     -1.764242000     -2.111131000
H       -4.322922000     -0.971722000     -2.836915000
H       -4.392900000     -2.722041000     -2.561098000
H       -3.022554000     -1.781318000     -1.936063000
C       -6.381970000     -1.580728000     -1.133807000
H       -6.663522000     -0.827002000     -1.878662000
H       -7.010371000     -1.438248000     -0.246822000
H       -6.624731000     -2.563249000     -1.555199000
C       -6.161463000      3.186324000      0.677842000
C       -5.640805000      4.471117000      1.350526000
H       -6.445488000      5.213506000      1.407021000
H       -4.815912000      4.921188000      0.785687000
H       -5.292124000      4.282648000      2.372499000
C       -7.345677000      2.654981000      1.520878000
H       -8.131552000      3.416537000      1.606158000
H       -7.016455000      2.390515000      2.532454000
H       -7.795832000      1.762156000      1.074084000
O        2.067236000     -0.519197000      0.158047000
C        2.825518000      0.573168000      0.165019000
C        2.291008000      1.780900000      0.691290000
C        0.957385000      1.765971000      1.396756000
H        0.981505000      1.032565000      2.213973000
H        0.792832000      2.752283000      1.862139000
C        4.164279000      0.578367000     -0.328681000
C        4.854666000      1.799461000     -0.348338000
H        5.862456000      1.802482000     -0.739990000
C        4.324286000      3.011979000      0.114202000
C        3.032683000      2.962680000      0.649272000
H        2.581583000      3.863273000      1.062311000
C        4.852253000     -0.726493000     -0.786831000
C        6.314207000     -0.504091000     -1.226037000
H        6.754146000     -1.464894000     -1.518228000
H        6.930158000     -0.091467000     -0.418790000
H        6.388498000      0.166071000     -2.090544000
C        4.103795000     -1.356857000     -1.985395000
H        4.610359000     -2.277174000     -2.305611000
H        4.094927000     -0.668505000     -2.840086000
H        3.074393000     -1.604291000     -1.721461000
C        5.099858000      4.341978000      0.076998000
C        5.281950000      4.880225000      1.516532000
H        4.319613000      5.052683000      2.010611000
H        5.827078000      5.832879000      1.507782000
H        5.848169000      4.169476000      2.129474000
C        4.310719000      5.380256000     -0.756247000
H        3.317648000      5.568840000     -0.333905000
H        4.174903000      5.031017000     -1.786704000
H        4.845469000      6.338187000     -0.789798000
C        6.497730000      4.191719000     -0.553833000
H        7.128710000      3.497748000      0.013227000
H        6.442515000      3.834382000     -1.588672000
H        7.004809000      5.163595000     -0.566016000
C        4.873928000     -1.731160000      0.391924000
H        5.460710000     -1.332104000      1.228435000
H        3.858579000     -1.926545000      0.744350000
H        5.332526000     -2.678936000      0.078551000
C       -4.592440000     -2.688551000      0.196142000
H       -3.535536000     -2.722579000      0.466143000
H       -5.181343000     -2.563809000      1.113354000
H       -4.871748000     -3.649566000     -0.255494000
C       -6.671076000      3.560254000     -0.734688000
H       -5.856547000      3.961984000     -1.349158000
H       -7.086358000      2.693062000     -1.258925000
H       -7.458496000      4.322555000     -0.673230000
C        1.735695000     -4.796063000      3.053295000
C        0.776289000     -3.146763000      2.342646000
O        0.160134000     -2.139558000      2.048217000
O        0.242682000     -2.906673000     -1.172670000
C        0.287001000     -4.026947000     -2.004762000
H        1.095416000     -4.701294000     -1.657181000
C       -1.031811000     -4.810608000     -1.938619000
H       -1.858865000     -4.190324000     -2.303481000
H       -0.987512000     -5.725165000     -2.544050000
H       -1.258428000     -5.092741000     -0.903385000
C        0.623231000     -3.624047000     -3.447394000
H       -0.160439000     -2.967817000     -3.847111000
H        1.576398000     -3.083919000     -3.477228000
H        0.705426000     -4.501419000     -4.101512000
C        1.565980000     -4.221640000      1.630500000
H        2.472949000     -3.851249000      1.145475000
H        0.981479000     -4.803224000      0.914971000
O        0.931292000     -3.644323000      3.578828000
C        3.114068000     -4.833921000      3.667333000
H        3.052825000     -4.995128000      4.748217000
H        3.687390000     -5.658971000      3.229234000
H        3.653923000     -3.899447000      3.481632000
H        1.165693000     -5.708265000      3.243244000
130
2a_thf, E = -2593.15697077 a.u.
Y       -0.066666000      0.682258000     -0.136359000
N        0.224841000     -1.985402000      0.322444000
C        0.350084000     -2.781171000     -0.918249000
H       -0.637834000     -3.175173000     -1.172337000
H        1.022828000     -3.641498000     -0.778783000
C        0.857675000     -1.917538000     -2.066871000
H        1.854193000     -1.528407000     -1.860377000
H        0.891061000     -2.490175000     -3.003532000
O        0.012118000     -0.767521000     -2.238905000
C       -1.143187000     -1.019984000     -3.048139000
H       -1.663584000     -0.070712000     -3.163482000
H       -1.815911000     -1.744299000     -2.575587000
H       -0.827424000     -1.387588000     -4.032761000
O        2.082552000      0.400212000      0.044877000
C        3.072959000     -0.488751000      0.151972000
C        2.782895000     -1.797053000      0.619868000
C        1.427148000     -2.134351000      1.197306000
H        1.461939000     -3.176676000      1.558966000
H        1.229296000     -1.502796000      2.068806000
C        4.423820000     -0.177838000     -0.202912000
C        5.373569000     -1.201370000     -0.127578000
H        6.394048000     -0.967972000     -0.406859000
C        5.095378000     -2.515203000      0.283702000
C        3.780420000     -2.778892000      0.663761000
H        3.501391000     -3.765532000      1.022402000
C        4.832035000      1.239572000     -0.653463000
C        4.102879000      1.599205000     -1.967969000
H        4.395187000      0.908850000     -2.769617000
H        4.365707000      2.615414000     -2.288044000
H        3.020682000      1.546135000     -1.845443000
C        6.346417000      1.368619000     -0.919559000
H        6.681978000      0.715954000     -1.733986000
H        6.944711000      1.142710000     -0.028886000
H        6.571041000      2.400160000     -1.214865000
C        6.214458000     -3.571824000      0.311611000
C        5.708169000     -4.945112000      0.792840000
H        6.534139000     -5.665963000      0.794871000
H        4.923945000     -5.342198000      0.137704000
H        5.308809000     -4.897068000      1.812587000
C        7.341526000     -3.116224000      1.269295000
H        8.153787000     -3.854222000      1.289569000
H        6.961792000     -2.999502000      2.291084000
H        7.770957000     -2.156842000      0.962270000
O       -2.112360000     -0.001985000      0.229299000
C       -2.871205000     -1.094549000      0.145068000
C       -2.309730000     -2.355252000      0.490199000
C       -0.947728000     -2.429561000      1.136054000
H       -0.934690000     -1.802598000      2.033600000
H       -0.776104000     -3.467065000      1.471855000
C       -4.236308000     -1.051083000     -0.269648000
C       -4.926142000     -2.265836000     -0.401859000
H       -5.954369000     -2.228008000     -0.733519000
C       -4.370185000     -3.522048000     -0.126830000
C       -3.051570000     -3.527942000      0.339146000
H       -2.577351000     -4.468873000      0.612897000
C       -4.951525000      0.289296000     -0.547367000
C       -6.449252000      0.109867000     -0.873681000
H       -6.905514000      1.095438000     -1.025014000
H       -6.993452000     -0.384889000     -0.060834000
H       -6.607310000     -0.466111000     -1.792695000
C       -4.302421000      1.008439000     -1.752558000
H       -4.814384000      1.960043000     -1.951703000
H       -4.386516000      0.393382000     -2.657379000
H       -3.247145000      1.216715000     -1.573485000
C       -5.144772000     -4.843166000     -0.286190000
C       -5.257300000     -5.550184000      1.086135000
H       -4.272089000     -5.771781000      1.510731000
H       -5.799784000     -6.499434000      0.989587000
H       -5.795909000     -4.922000000      1.805170000
C       -4.394938000     -5.770110000     -1.272976000
H       -3.379192000     -5.992693000     -0.928548000
H       -4.317701000     -5.304909000     -2.262842000
H       -4.924653000     -6.724645000     -1.386550000
C       -6.570821000     -4.628563000     -0.828941000
H       -7.177172000     -4.015234000     -0.152606000
H       -6.563908000     -4.145782000     -1.813078000
H       -7.075295000     -5.595705000     -0.938550000
C       -4.867543000      1.191209000      0.709169000
H       -5.390004000      0.726030000      1.554392000
H       -3.826837000      1.356733000      0.996019000
H       -5.347336000      2.160335000      0.512557000
C        4.476720000      2.263910000      0.451756000
H        3.409931000      2.242560000      0.680630000
H        5.034584000      2.044691000      1.371291000
H        4.744259000      3.278907000      0.130941000
C        6.798477000     -3.749496000     -1.110466000
H        6.024954000     -4.087013000     -1.810314000
H        7.212010000     -2.812693000     -1.498605000
H        7.604071000     -4.495072000     -1.107779000
C       -2.128292000      5.597871000      1.564170000
C       -2.398488000      4.426360000      0.597861000
H       -1.783926000      6.511362000      1.074526000
H       -3.302227000      3.840172000      0.785084000
H       -2.309821000      4.636648000     -0.469411000
O       -0.921627000      4.869229000      2.065420000
C       -1.143557000      3.841768000      1.216768000
O       -0.462046000      2.846540000      1.120249000
C       -3.112786000      5.874094000      2.675250000
H       -2.671451000      6.532783000      3.429998000
H       -4.000659000      6.369329000      2.265866000
H       -3.428435000      4.945226000      3.162499000
C       -0.570882000      2.346242000     -1.904462000
H       -1.540008000      2.726625000     -1.532545000
H       -0.832332000      1.773920000     -2.810328000
Si       0.387418000      3.812313000     -2.566532000
C        1.439118000      3.289636000     -4.069495000
H        0.786117000      3.001837000     -4.903631000
H        2.085163000      4.104455000     -4.419423000
H        2.077243000      2.430692000     -3.836788000
C       -0.756647000      5.221787000     -3.198119000
H       -1.451836000      4.847213000     -3.959784000
H       -1.362039000      5.655903000     -2.389557000
H       -0.181006000      6.043198000     -3.644940000
C        1.535939000      4.640453000     -1.280760000
H        2.115561000      5.453447000     -1.737048000
H        0.972780000      5.075180000     -0.443994000
H        2.243361000      3.918841000     -0.858351000
C       -0.956093000      0.699854000      3.383525000
O        0.167864000      0.580229000      2.472939000
C        1.367035000      1.128387000      3.092568000
C        1.026051000      1.272200000      4.574718000
C       -0.474960000      1.595886000      4.525430000
H       -1.807163000      1.095811000      2.826013000
H       -1.213996000     -0.304815000      3.742093000
H        2.193383000      0.447330000      2.882346000
H        1.580099000      2.098196000      2.632141000
H        1.198201000      0.328466000      5.106365000
H        1.621157000      2.051051000      5.060700000
H       -0.997002000      1.386416000      5.464200000
H       -0.625430000      2.652161000      4.274944000
135
2b_thf, E = -2939.25258111 a.u.
Y       -0.006733000     -0.592732000     -0.153553000
O        0.062101000     -0.407124000      2.525440000
C        1.255570000     -0.739210000      3.281799000
H        1.951033000      0.097683000      3.181230000
C        0.799970000     -0.970749000      4.736256000
H        1.486665000     -0.521361000      5.459508000
C       -0.607637000     -0.350389000      4.770363000
H       -1.253096000     -0.788117000      5.537900000
C       -1.100449000     -0.630217000      3.354906000
H       -1.890059000      0.030595000      2.998014000
N       -0.038100000     -2.105953000     -1.938011000
Si       0.921288000     -3.550018000     -1.909219000
H        1.898521000     -3.448246000     -0.761953000
C        1.980689000     -3.873434000     -3.458809000
H        2.597282000     -3.003450000     -3.709432000
H        1.361299000     -4.110576000     -4.332022000
H        2.652114000     -4.725072000     -3.288212000
C       -0.043976000     -5.175547000     -1.601058000
H       -0.609387000     -5.466795000     -2.493111000
H       -0.768246000     -5.081961000     -0.783534000
H        0.645329000     -5.999803000     -1.369403000
Si      -1.151452000     -1.820780000     -3.258300000
H       -2.021096000     -0.649142000     -2.900827000
C       -2.329759000     -3.276786000     -3.617899000
H       -2.804161000     -3.648050000     -2.703830000
H       -1.808532000     -4.115727000     -4.095470000
H       -3.123825000     -2.951883000     -4.302407000
C       -0.367227000     -1.395496000     -4.945770000
H        0.270406000     -0.507322000     -4.902176000
H       -1.167622000     -1.195002000     -5.670499000
H        0.235356000     -2.222659000     -5.338788000
N        0.031775000      2.108491000      0.326540000
C        0.076249000      2.919444000     -0.910845000
H        1.117532000      3.188513000     -1.109675000
H       -0.489784000      3.856732000     -0.796439000
C       -0.475116000      2.124121000     -2.085451000
H       -1.525500000      1.868638000     -1.933415000
H       -0.382100000      2.683186000     -3.026348000
O        0.219542000      0.874600000     -2.199199000
C        1.479090000      0.949191000     -2.878562000
H        1.814321000     -0.078669000     -3.007315000
H        2.219055000      1.508087000     -2.297309000
H        1.336734000      1.419542000     -3.859356000
O       -2.084236000     -0.106796000      0.277051000
C       -2.983550000      0.877650000      0.294817000
C       -2.545793000      2.201989000      0.555906000
C       -1.173923000      2.440668000      1.141898000
H       -1.106762000      3.501624000      1.439861000
H       -1.072976000      1.850599000      2.058034000
C       -4.380680000      0.652226000      0.087255000
C       -5.208374000      1.775069000     -0.019697000
H       -6.262281000      1.611742000     -0.211166000
C       -4.771632000      3.103965000      0.117052000
C       -3.427910000      3.282969000      0.444274000
H       -3.038616000      4.277399000      0.644294000
C       -4.976935000     -0.772485000      0.056177000
C       -4.434572000     -1.580435000     -1.140959000
H       -4.683495000     -1.091649000     -2.090048000
H       -4.879372000     -2.584671000     -1.150846000
H       -3.351586000     -1.681092000     -1.085961000
C       -6.516588000     -0.766364000     -0.050213000
H       -6.864956000     -0.318548000     -0.988352000
H       -6.988579000     -0.231414000      0.782350000
H       -6.881066000     -1.800048000     -0.027693000
C       -5.766791000      4.266868000     -0.046200000
C       -5.094892000      5.640213000      0.145830000
H       -5.832576000      6.438763000      0.004195000
H       -4.287791000      5.802193000     -0.578269000
H       -4.676819000      5.752291000      1.153070000
C       -6.900615000      4.140158000      0.999519000
H       -7.620988000      4.961533000      0.892220000
H       -6.496351000      4.172897000      2.018064000
H       -7.450440000      3.199484000      0.889815000
O        2.099001000     -0.162929000      0.218527000
C        3.001945000      0.817011000      0.263431000
C        2.591584000      2.130889000      0.630411000
C        1.214452000      2.389126000      1.196940000
H        1.063357000      1.778265000      2.091233000
H        1.170200000      3.442670000      1.523542000
C        4.380848000      0.601797000     -0.042601000
C        5.237283000      1.712933000     -0.059530000
H        6.274787000      1.544207000     -0.311149000
C        4.836506000      3.023335000      0.229246000
C        3.497184000      3.193519000      0.591210000
H        3.133417000      4.180134000      0.872772000
C        4.934296000     -0.808824000     -0.342556000
C        6.467064000     -0.821302000     -0.522388000
H        6.799589000     -1.851751000     -0.694139000
H        6.990384000     -0.448556000      0.365972000
H        6.790092000     -0.227862000     -1.385471000
C        4.314379000     -1.356222000     -1.648303000
H        4.696188000     -2.362756000     -1.861855000
H        4.574613000     -0.710950000     -2.497205000
H        3.228548000     -1.414320000     -1.571952000
C        5.793888000      4.228548000      0.190209000
C        5.892805000      4.861177000      1.599444000
H        4.916275000      5.202481000      1.959899000
H        6.566186000      5.727910000      1.589343000
H        6.281147000      4.136982000      2.325026000
C        5.257528000      5.287123000     -0.803149000
H        4.260902000      5.642135000     -0.519207000
H        5.188607000      4.872392000     -1.815733000
H        5.923793000      6.158689000     -0.837504000
C        7.215441000      3.836786000     -0.256621000
H        7.678026000      3.121409000      0.433015000
H        7.219223000      3.394364000     -1.259494000
H        7.854245000      4.727361000     -0.285014000
C        4.610845000     -1.764023000      0.832715000
H        5.089106000     -1.411630000      1.755706000
H        3.534252000     -1.827248000      0.997769000
H        4.993237000     -2.770727000      0.617716000
C       -4.611124000     -1.504185000      1.371988000
H       -3.527932000     -1.579734000      1.486903000
H       -5.022038000     -0.972444000      2.239732000
H       -5.029925000     -2.519054000      1.369326000
C       -6.379683000      4.229767000     -1.466683000
H       -5.600239000      4.334491000     -2.230562000
H       -6.905348000      3.287931000     -1.656120000
H       -7.099706000      5.047568000     -1.599817000
H        1.725758000     -1.621028000      2.836537000
H        0.742092000     -2.043375000      4.957141000
H       -0.551375000      0.730642000      4.943916000
H       -1.439806000     -1.668076000      3.240016000
C       -0.166071000     -5.719823000      2.392852000
C        1.006228000     -4.851973000      1.889544000
H       -0.407806000     -6.560945000      1.739759000
H        1.720024000     -4.526558000      2.651542000
H        1.540573000     -5.197691000      1.003210000
O       -1.101413000     -4.603179000      2.056784000
C       -0.087077000     -3.844577000      1.588437000
O       -0.179433000     -2.740527000      1.107077000
C       -0.236624000     -6.085268000      3.856225000
H       -1.234269000     -6.453651000      4.115125000
H        0.488534000     -6.877528000      4.074691000
H       -0.008687000     -5.221808000      4.490842000
125
2c_thf, E = -2338.42658387 a.u.
Y       -0.025300000      0.870800000     -0.263300000
N        0.324700000     -1.761400000      0.357300000
C        0.417900000     -2.624400000     -0.839500000
H       -0.588700000     -2.981600000     -1.075500000
H        1.046400000     -3.509900000     -0.650000000
C        0.967800000     -1.851700000     -2.032400000
H        1.987100000     -1.512100000     -1.849500000
H        0.961900000     -2.474400000     -2.937000000
O        0.188200000     -0.667400000     -2.258800000
C       -0.940200000     -0.853500000     -3.119900000
H       -1.401100000      0.126800000     -3.228600000
H       -1.663600000     -1.555900000     -2.688900000
H       -0.602100000     -1.220800000     -4.097500000
O        2.130700000      0.670000000     -0.006900000
C        3.143000000     -0.189000000      0.099400000
C        2.892000000     -1.497600000      0.588900000
C        1.555200000     -1.848300000      1.202000000
H        1.624000000     -2.874300000      1.603800000
H        1.363600000     -1.188100000      2.053200000
C        4.481100000      0.154200000     -0.272400000
C        5.457000000     -0.844900000     -0.200200000
H        6.468300000     -0.589600000     -0.494400000
C        5.216400000     -2.161200000      0.227600000
C        3.913800000     -2.453400000      0.631000000
H        3.665400000     -3.441500000      1.007900000
C        4.844700000      1.579300000     -0.740500000
C        4.108200000      1.896100000     -2.061900000
H        4.421100000      1.205600000     -2.855200000
H        4.337400000      2.917500000     -2.394400000
H        3.029100000      1.805900000     -1.933600000
C        6.355600000      1.753400000     -0.998800000
H        6.717500000      1.103400000     -1.804000000
H        6.953100000      1.553700000     -0.101400000
H        6.551300000      2.788400000     -1.302600000
C        6.361700000     -3.189600000      0.251900000
C        5.896400000     -4.569000000      0.756400000
H        6.739500000     -5.269800000      0.754300000
H        5.112400000     -4.992400000      0.117700000
H        5.510900000     -4.518700000      1.781300000
C        7.490800000     -2.695600000      1.187800000
H        8.319900000     -3.414800000      1.207400000
H        7.121900000     -2.573100000      2.212900000
H        7.894700000     -1.731200000      0.862200000
O       -2.043900000      0.165300000      0.194800000
C       -2.785900000     -0.938300000      0.210900000
C       -2.198900000     -2.165800000      0.627400000
C       -0.814200000     -2.183800000      1.230200000
H       -0.778900000     -1.514200000      2.095500000
H       -0.612900000     -3.201200000      1.608700000
C       -4.162300000     -0.937300000     -0.167000000
C       -4.846300000     -2.161800000     -0.181200000
H       -5.884600000     -2.155400000     -0.483000000
C       -4.269700000     -3.389200000      0.171900000
C       -2.934900000     -3.351400000      0.588500000
H       -2.442400000     -4.266800000      0.912400000
C       -4.888200000      0.374900000     -0.534700000
C       -6.386400000      0.161300000     -0.836100000
H       -6.850100000      1.128200000     -1.065200000
H       -6.923300000     -0.268300000      0.017600000
H       -6.544900000     -0.490000000     -1.703500000
C       -4.251000000      1.007900000     -1.793600000
H       -4.777500000      1.935000000     -2.060000000
H       -4.333600000      0.325200000     -2.648900000
H       -3.196900000      1.241600000     -1.638100000
C       -5.036400000     -4.724300000      0.138000000
C       -5.079800000     -5.338400000      1.558000000
H       -4.074400000     -5.522600000      1.951800000
H       -5.615200000     -6.296600000      1.549500000
H       -5.593300000     -4.667700000      2.256800000
C       -4.321300000     -5.708900000     -0.818100000
H       -3.290600000     -5.903900000     -0.502200000
H       -4.287400000     -5.306200000     -1.837300000
H       -4.848000000     -6.671400000     -0.849900000
C       -6.488000000     -4.558300000     -0.351300000
H       -7.066700000     -3.898900000      0.305700000
H       -6.531300000     -4.150500000     -1.367700000
H       -6.988400000     -5.533800000     -0.363800000
C       -4.800100000      1.368500000      0.650500000
H       -5.314500000      0.965800000      1.532200000
H       -3.758200000      1.559700000      0.916300000
H       -5.284800000      2.318900000      0.386200000
C        4.445100000      2.613400000      0.340500000
H        3.373800000      2.572800000      0.544400000
H        4.987900000      2.423500000      1.275200000
H        4.698000000      3.628200000      0.005900000
C        6.930300000     -3.370600000     -1.176100000
H        6.155800000     -3.736200000     -1.860600000
H        7.314200000     -2.428400000     -1.581500000
H        7.754600000     -4.095400000     -1.176300000
C       -1.828600000      5.876400000      0.680800000
C       -2.055600000      4.498600000      0.025700000
H       -1.538800000      6.664700000     -0.018000000
H       -2.928400000      3.935800000      0.368200000
H       -1.988100000      4.442400000     -1.060500000
O       -0.580400000      5.342100000      1.307500000
C       -0.766900000      4.134000000      0.731400000
O       -0.044200000      3.170200000      0.855000000
C       -2.808600000      6.362800000      1.722100000
H       -2.388400000      7.198300000      2.291100000
H       -3.726100000      6.708500000      1.232400000
H       -3.070700000      5.560700000      2.420700000
O       -0.513400000      2.176200000     -1.859100000
C       -0.411000000      3.089700000     -2.905400000
H       -0.163800000      4.094600000     -2.497100000
C        0.715400000      2.725500000     -3.884800000
H        0.528400000      1.739100000     -4.327000000
H        0.791700000      3.460600000     -4.697000000
H        1.677000000      2.685900000     -3.366600000
C       -1.745900000      3.226400000     -3.660400000
H       -2.003600000      2.282100000     -4.155800000
H       -2.566900000      3.467800000     -2.975800000
H       -1.691900000      4.010000000     -4.427200000
O        0.053400000      0.893300000      2.365700000
C        1.226200000      1.393200000      3.072000000
C       -1.135600000      1.125700000      3.160000000
C        0.688800000      2.154900000      4.283600000
H        1.832000000      0.529500000      3.371000000
H        1.804700000      2.006500000      2.381600000
C       -0.630500000      1.421700000      4.571100000
H       -1.678300000      1.982600000      2.741900000
H       -1.774300000      0.244100000      3.081500000
H        0.494100000      3.200800000      4.019800000
H        1.387600000      2.139200000      5.125300000
H       -1.342900000      2.016300000      5.151400000
H       -0.441800000      0.488600000      5.115700000
122
3b, E = -2706.91794055 a.u.
Y       -0.007920000      0.718406000     -0.254041000
N        0.274942000      3.322746000      0.366964000
Si      -1.064111000      4.115046000     -0.539048000
H       -2.321140000      3.658274000      0.114411000
C       -1.079482000      3.495494000     -2.334398000
H       -1.246832000      2.412768000     -2.412135000
H       -0.164656000      3.746751000     -2.878949000
H       -1.922653000      3.961891000     -2.859340000
C       -1.040245000      6.008071000     -0.544860000
H       -1.009415000      6.415727000      0.471050000
H       -1.958543000      6.371271000     -1.023067000
H       -0.190992000      6.417590000     -1.101826000
Si       1.964623000      3.999870000      0.224185000
H        2.916233000      2.990997000      0.749510000
C        2.245831000      5.682342000      1.043553000
H        2.116240000      5.627950000      2.126443000
H        1.586390000      6.461184000      0.647059000
H        3.279616000      5.992803000      0.843778000
C        2.343258000      4.219309000     -1.626802000
H        2.232688000      3.290106000     -2.196485000
H        3.394681000      4.521904000     -1.711490000
H        1.743930000      4.999310000     -2.109968000
N       -0.083715000     -1.606182000      0.565154000
C       -0.117446000     -2.645629000     -0.496450000
H       -1.165313000     -2.906255000     -0.663694000
H        0.404333000     -3.556491000     -0.168721000
C        0.498306000     -2.179490000     -1.818750000
H        1.568171000     -2.010270000     -1.729967000
H        0.332031000     -2.944646000     -2.588160000
O       -0.071219000     -0.929659000     -2.264302000
C       -1.191812000     -1.090317000     -3.140867000
H       -1.493869000     -0.094595000     -3.465739000
H       -2.036127000     -1.567703000     -2.632944000
H       -0.892927000     -1.679946000     -4.016638000
O        2.085563000      0.170961000     -0.400505000
C        2.899118000     -0.856408000     -0.134541000
C        2.455022000     -1.849970000      0.775518000
C        1.119021000     -1.710226000      1.465488000
H        0.974416000     -2.577257000      2.128528000
H        1.096738000     -0.814523000      2.100381000
C        4.168106000     -1.030855000     -0.769827000
C        4.919013000     -2.159304000     -0.421517000
H        5.885484000     -2.290568000     -0.892859000
C        4.506923000     -3.141170000      0.493663000
C        3.251447000     -2.960737000      1.073190000
H        2.863904000     -3.687757000      1.780989000
C        4.706611000     -0.022263000     -1.807023000
C        3.726834000      0.091562000     -3.000608000
H        3.642504000     -0.869740000     -3.523741000
H        4.093555000      0.832514000     -3.723202000
H        2.730351000      0.390160000     -2.670925000
C        6.074833000     -0.436362000     -2.387993000
H        6.031545000     -1.402927000     -2.903732000
H        6.851944000     -0.491578000     -1.617159000
H        6.394693000      0.313562000     -3.120990000
C        5.422716000     -4.338123000      0.806179000
C        4.792068000     -5.303537000      1.828260000
H        5.477837000     -6.135857000      2.024736000
H        3.852174000     -5.730897000      1.459276000
H        4.589828000     -4.808598000      2.785125000
C        6.760777000     -3.827868000      1.393230000
H        7.429565000     -4.668212000      1.619217000
H        6.591512000     -3.268111000      2.320299000
H        7.282850000     -3.164578000      0.695368000
O       -2.155719000      0.366286000     -0.420116000
C       -3.044520000     -0.585507000     -0.123219000
C       -2.645344000     -1.664542000      0.718080000
C       -1.312585000     -1.651167000      1.433569000
H       -1.241078000     -0.779168000      2.095426000
H       -1.253063000     -2.545204000      2.073708000
C       -4.388016000     -0.571290000     -0.609122000
C       -5.206626000     -1.674252000     -0.321265000
H       -6.214424000     -1.666376000     -0.711246000
C       -4.808174000     -2.777008000      0.443524000
C       -3.514664000     -2.727736000      0.970350000
H       -3.159090000     -3.534122000      1.608882000
C       -4.973121000      0.647738000     -1.358150000
C       -6.454613000      0.457499000     -1.747203000
H       -6.809331000      1.360522000     -2.257861000
H       -7.096403000      0.303048000     -0.872693000
H       -6.599800000     -0.385747000     -2.432931000
C       -4.199834000      0.933059000     -2.665123000
H       -4.625505000      1.807358000     -3.174942000
H       -4.267698000      0.080312000     -3.352603000
H       -3.148732000      1.130869000     -2.457269000
C       -5.724045000     -3.980128000      0.734321000
C       -5.972396000     -4.089697000      2.257991000
H       -5.037348000     -4.219583000      2.813571000
H       -6.617287000     -4.948603000      2.484090000
H       -6.462725000     -3.186279000      2.638613000
C       -5.049105000     -5.280474000      0.235670000
H       -4.083570000     -5.451532000      0.724206000
H       -4.873349000     -5.239103000     -0.845884000
H       -5.685179000     -6.150321000      0.443551000
C       -7.092308000     -3.860196000      0.036093000
H       -7.652188000     -2.983857000      0.382097000
H       -6.988652000     -3.791006000     -1.052949000
H       -7.699029000     -4.746374000      0.256060000
C       -4.897424000      1.882193000     -0.427651000
H       -5.512780000      1.725756000      0.466508000
H       -3.871143000      2.069390000     -0.108262000
H       -5.273151000      2.776219000     -0.943672000
C        4.890098000      1.358203000     -1.137887000
H        3.956456000      1.709537000     -0.699853000
H        5.639924000      1.300912000     -0.339452000
H        5.235656000      2.097309000     -1.873233000
C        5.706801000     -5.134152000     -0.490051000
H        4.776119000     -5.519343000     -0.923308000
H        6.196155000     -4.514652000     -1.249161000
H        6.364383000     -5.988191000     -0.282926000
C        0.217767000      3.921734000      3.568360000
C       -1.002145000      3.629111000      2.679692000
H        0.492255000      4.984454000      3.610069000
H       -1.777185000      3.001406000      3.124899000
H       -1.458486000      4.511831000      2.226920000
O        1.099679000      3.216613000      2.650031000
C       -0.017302000      2.811322000      1.788523000
O       -0.197423000      1.488647000      1.758554000
C        0.244145000      3.314543000      4.959003000
H        1.249491000      3.385087000      5.389177000
H       -0.451572000      3.844981000      5.621523000
H       -0.041263000      2.258196000      4.920355000
112
3c, E = -2106.09239054 a.u.
Y        0.009318000      0.970914000     -0.251404000
N       -0.061973000     -1.598483000     -0.603962000
C       -0.092292000     -2.304400000      0.701244000
H        0.931902000     -2.601805000      0.942048000
H       -0.697399000     -3.221358000      0.644078000
C       -0.642446000     -1.432456000      1.831841000
H       -1.678075000     -1.149309000      1.654092000
H       -0.584633000     -1.971402000      2.786040000
O        0.089958000     -0.187569000      1.956284000
C        1.273227000     -0.288823000      2.764305000
H        1.708190000      0.708504000      2.821247000
H        2.004187000     -0.971363000      2.319681000
H        0.999226000     -0.627771000      3.770535000
O       -2.097306000      0.525353000     -0.283385000
C       -3.011765000     -0.444810000     -0.319046000
C       -2.627359000     -1.712207000     -0.816922000
C       -1.270173000     -1.886329000     -1.448827000
H       -1.189729000     -2.918849000     -1.824936000
H       -1.182253000     -1.227194000     -2.326118000
C       -4.349461000     -0.262198000      0.144839000
C       -5.203242000     -1.368810000      0.104645000
H       -6.219781000     -1.238020000      0.455912000
C       -4.835113000     -2.643107000     -0.361734000
C       -3.527720000     -2.783757000     -0.825827000
H       -3.182870000     -3.735233000     -1.220250000
C       -4.835729000      1.102027000      0.675085000
C       -4.037777000      1.475868000      1.947183000
H       -4.205265000      0.736075000      2.740556000
H       -4.359592000      2.454316000      2.326645000
H       -2.967619000      1.523098000      1.737192000
C       -6.329684000      1.090287000      1.060011000
H       -6.546560000      0.383167000      1.869480000
H       -6.972435000      0.844488000      0.206762000
H       -6.617875000      2.087789000      1.411589000
C       -5.860327000     -3.791939000     -0.357834000
C       -5.261139000     -5.109399000     -0.886636000
H       -6.020340000     -5.899683000     -0.860394000
H       -4.413521000     -5.444688000     -0.277241000
H       -4.919768000     -5.014382000     -1.923865000
C       -7.063512000     -3.418409000     -1.256740000
H       -7.809478000     -4.223372000     -1.257303000
H       -6.740850000     -3.251655000     -2.290877000
H       -7.558545000     -2.504789000     -0.911276000
O        2.104553000      0.470000000     -0.472590000
C        2.953539000     -0.553787000     -0.410833000
C        2.489267000     -1.845465000     -0.774837000
C        1.135002000     -1.998153000     -1.418665000
H        1.089394000     -1.384843000     -2.329820000
H        1.011181000     -3.045402000     -1.738600000
C        4.312637000     -0.402496000     -0.008908000
C        5.092483000     -1.563046000      0.108017000
H        6.117377000     -1.450912000      0.433254000
C        4.632787000     -2.856124000     -0.179656000
C        3.318360000     -2.961090000     -0.645807000
H        2.919145000     -3.931887000     -0.933853000
C        4.926228000      0.993417000      0.237107000
C        6.428727000      0.926298000      0.580017000
H        6.813805000      1.943913000      0.713950000
H        7.012323000      0.456758000     -0.219920000
H        6.619151000      0.378608000      1.510686000
C        4.219980000      1.706727000      1.413765000
H        4.673313000      2.691779000      1.587274000
H        4.321095000      1.125938000      2.339733000
H        3.159357000      1.849203000      1.200680000
C        5.507828000     -4.115098000     -0.031831000
C        5.672342000     -4.800254000     -1.409830000
H        4.706541000     -5.093007000     -1.835799000
H        6.285506000     -5.706018000     -1.320375000
H        6.160759000     -4.127391000     -2.124022000
C        4.832258000     -5.104300000      0.948332000
H        3.836603000     -5.402904000      0.602451000
H        4.719950000     -4.653861000      1.941757000
H        5.434320000     -6.015614000      1.055045000
C        6.913502000     -3.794889000      0.511562000
H        7.468975000     -3.129955000     -0.159538000
H        6.870704000     -3.323614000      1.500360000
H        7.492113000     -4.720692000      0.610956000
C        4.782086000      1.849852000     -1.045764000
H        5.332133000      1.391872000     -1.876739000
H        3.734924000      1.949474000     -1.338992000
H        5.198240000      2.852554000     -0.880254000
C       -4.648456000      2.191059000     -0.409696000
H       -3.607028000      2.270891000     -0.724572000
H       -5.258114000      1.960170000     -1.291905000
H       -4.972220000      3.166726000     -0.024767000
C       -6.362294000     -4.041548000      1.084519000
H       -5.533035000     -4.324212000      1.743797000
H       -6.837270000     -3.151234000      1.509949000
H       -7.101320000     -4.852707000      1.100379000
C        0.305776000      5.749853000     -1.514265000
C        1.402793000      4.694419000     -1.280756000
H        0.317555000      6.578284000     -0.793058000
H        1.958435000      4.385607000     -2.168706000
H        2.094564000      4.894943000     -0.459164000
O       -0.729151000      4.786004000     -1.143454000
C        0.230317000      3.734424000     -0.962119000
O        0.049753000      2.638504000     -1.666430000
C        0.113692000      6.272228000     -2.925090000
H       -0.837839000      6.808568000     -3.010188000
H        0.923078000      6.964072000     -3.189819000
H        0.107880000      5.445176000     -3.642824000
O        0.191628000      3.261433000      0.483131000
C        0.065853000      4.226787000      1.554553000
H        0.509920000      5.163611000      1.198922000
C       -1.401511000      4.466418000      1.901493000
H       -1.866096000      3.546317000      2.272420000
H       -1.483183000      5.230148000      2.684901000
H       -1.947433000      4.802951000      1.018314000
C        0.876177000      3.720995000      2.744973000
H        0.459835000      2.778944000      3.123193000
H        1.923553000      3.558756000      2.471282000
H        0.840663000      4.449789000      3.562848000
117
4a, E = -2360.86576093 a.u.
Y        0.254286000      0.166336000     -0.201478000
N        0.115138000     -2.416092000     -0.394616000
C        0.269170000     -3.011408000      0.947605000
H        1.338338000     -3.018916000      1.180421000
H       -0.081770000     -4.057602000      0.966861000
C       -0.462926000     -2.237309000      2.035955000
H       -1.550507000     -2.308043000      1.941266000
H       -0.159108000     -2.618418000      3.019433000
O       -0.083542000     -0.845188000      1.948174000
C       -0.460948000     -0.077130000      3.107066000
H       -0.158289000      0.950204000      2.906609000
H        0.058952000     -0.468919000      3.988719000
H       -1.545690000     -0.132765000      3.256288000
O       -1.656498000     -0.026472000     -1.177237000
C       -2.676711000     -0.779410000     -0.732894000
C       -2.457511000     -2.164897000     -0.529977000
C       -1.183511000     -2.786621000     -1.048679000
H       -1.278433000     -3.884633000     -1.026735000
H       -1.070103000     -2.492964000     -2.098290000
C       -3.975096000     -0.243923000     -0.475215000
C       -4.932904000     -1.110219000      0.062474000
H       -5.915187000     -0.707591000      0.278034000
C       -4.718606000     -2.474482000      0.329715000
C       -3.464143000     -2.983790000     -0.003248000
H       -3.246671000     -4.041049000      0.121875000
C       -4.326584000      1.222864000     -0.802198000
C       -3.506675000      2.187407000      0.085211000
H       -3.687490000      1.983237000      1.149129000
H       -3.802891000      3.225121000     -0.111840000
H       -2.437321000      2.113230000     -0.113484000
C       -5.818819000      1.535907000     -0.561996000
H       -6.103648000      1.431020000      0.491944000
H       -6.476629000      0.895882000     -1.161564000
H       -6.016882000      2.574416000     -0.850247000
C       -5.851205000     -3.330179000      0.925656000
C       -5.424293000     -4.794914000      1.140294000
H       -6.254049000     -5.364032000      1.575173000
H       -4.573209000     -4.874887000      1.827163000
H       -5.149160000     -5.282032000      0.197700000
C       -7.069923000     -3.322848000     -0.028390000
H       -7.885963000     -3.929666000      0.384024000
H       -6.801086000     -3.734164000     -1.008100000
H       -7.455872000     -2.310420000     -0.187024000
O        2.171903000     -0.271566000     -1.055812000
C        3.072100000     -1.248133000     -0.866315000
C        2.625631000     -2.594720000     -0.903883000
C        1.207958000     -2.890589000     -1.315443000
H        1.004739000     -2.408280000     -2.278807000
H        1.091642000     -3.976289000     -1.464621000
C        4.451964000     -0.988391000     -0.634216000
C        5.293533000     -2.088535000     -0.408671000
H        6.339869000     -1.890318000     -0.224036000
C        4.868510000     -3.424174000     -0.411103000
C        3.513332000     -3.646558000     -0.672809000
H        3.127043000     -4.663164000     -0.718583000
C        5.012734000      0.449344000     -0.619819000
C        6.548130000      0.484367000     -0.464715000
H        6.887690000      1.526063000     -0.497559000
H        7.056480000     -0.053865000     -1.273132000
H        6.880782000      0.063367000      0.491287000
C        4.415680000      1.230931000      0.575186000
H        4.818474000      2.252247000      0.600793000
H        4.678773000      0.745271000      1.523533000
H        3.328019000      1.298308000      0.514111000
C        5.817060000     -4.612232000     -0.164091000
C        5.840575000     -5.525122000     -1.413670000
H        4.844522000     -5.914030000     -1.651540000
H        6.504445000     -6.383976000     -1.252065000
H        6.201647000     -4.975748000     -2.290692000
C        5.321337000     -5.430519000      1.052458000
H        4.308105000     -5.817116000      0.896950000
H        5.308911000     -4.814042000      1.959086000
H        5.980250000     -6.289012000      1.234086000
C        7.262427000     -4.163187000      0.123881000
H        7.693474000     -3.610074000     -0.718302000
H        7.322913000     -3.528885000      1.015769000
H        7.894215000     -5.041843000      0.298801000
C        4.674185000      1.168632000     -1.948457000
H        5.141313000      0.651042000     -2.795367000
H        3.597076000      1.201746000     -2.119409000
H        5.060012000      2.196050000     -1.929316000
C       -4.032080000      1.511498000     -2.295233000
H       -2.982794000      1.330189000     -2.534610000
H       -4.652060000      0.876611000     -2.940420000
H       -4.265445000      2.558199000     -2.527609000
C       -6.275535000     -2.750410000      2.296161000
H       -5.436829000     -2.763356000      3.002784000
H       -6.621638000     -1.715178000      2.209610000
H       -7.092764000     -3.340999000      2.729213000
C        0.843556000      4.666160000     -0.879886000
C        1.653873000      4.173583000      0.331561000
H        0.579789000      5.732203000     -0.822370000
H        2.477801000      3.504114000      0.077140000
H        2.001837000      4.938882000      1.029017000
O       -0.297946000      3.853612000     -0.495671000
C        0.370412000      3.394649000      0.740543000
O        0.496386000      2.032509000      0.742027000
C        1.349997000      4.341893000     -2.274246000
H        0.564331000      4.517469000     -3.018577000
H        2.209241000      4.976100000     -2.527618000
H        1.663989000      3.294125000     -2.343989000
C       -0.375223000      3.868446000      1.998879000
H        0.254731000      3.617732000      2.866396000
H       -1.272630000      3.238121000      2.085911000
Si      -0.996413000      5.665094000      2.237230000
C        0.403175000      6.955036000      2.208733000
H        0.842592000      7.075441000      1.212554000
H        0.013220000      7.933520000      2.515580000
H        1.210206000      6.690954000      2.902803000
C       -2.313871000      6.118833000      0.953196000
H       -1.923174000      6.004318000     -0.062133000
H       -3.184229000      5.458456000      1.043632000
H       -2.659785000      7.151193000      1.085266000
C       -1.777780000      5.703499000      3.973205000
H       -1.039718000      5.474512000      4.751628000
H       -2.195520000      6.693194000      4.194254000
H       -2.592267000      4.974190000      4.060745000
122
4b, E = -2706.92160783 a.u.
Y        0.097223000      0.191863000     -0.252130000
N        0.641281000     -4.026089000      0.175126000
Si       0.837433000     -4.416418000     -1.545892000
H        2.063246000     -3.673710000     -1.980840000
C       -0.582643000     -3.859310000     -2.666107000
H       -0.788272000     -2.791620000     -2.534973000
H       -1.510416000     -4.406596000     -2.470686000
H       -0.308515000     -4.024207000     -3.716134000
C        1.171110000     -6.263980000     -1.814551000
H        2.010116000     -6.603205000     -1.196914000
H        1.433875000     -6.440464000     -2.865084000
H        0.304137000     -6.890856000     -1.582233000
Si      -0.509679000     -4.779513000      1.305419000
H       -1.243255000     -3.731554000      2.080876000
C        0.284658000     -6.005031000      2.515293000
H        0.934602000     -5.497246000      3.233532000
H        0.876736000     -6.761775000      1.986729000
H       -0.498460000     -6.527819000      3.079211000
C       -1.835258000     -5.733583000      0.334430000
H       -2.376410000     -5.087133000     -0.364036000
H       -2.565305000     -6.120080000      1.057042000
H       -1.444513000     -6.593352000     -0.220009000
N       -0.590227000      2.617210000      0.015112000
C       -0.951885000      2.889725000      1.417297000
H       -1.939042000      2.455109000      1.596711000
H       -1.024483000      3.973558000      1.613255000
C        0.039576000      2.277789000      2.392189000
H        1.028070000      2.749663000      2.342711000
H       -0.347466000      2.372499000      3.414768000
O        0.182360000      0.880438000      2.076914000
C        0.775449000      0.121930000      3.151053000
H        0.877588000     -0.909066000      2.811130000
H        0.121858000      0.173851000      4.029825000
H        1.759775000      0.539431000      3.396542000
O        1.296206000      1.103168000     -1.832920000
C        2.294717000      1.781133000     -1.243242000
C        1.960330000      2.848338000     -0.364606000
C        0.568858000      3.447374000     -0.450489000
H        0.552184000      4.410188000      0.081729000
H        0.378255000      3.662758000     -1.506746000
C        3.676190000      1.498310000     -1.486612000
C        4.615252000      2.171414000     -0.701283000
H        5.662931000      1.943223000     -0.857200000
C        4.299216000      3.147978000      0.264454000
C        2.955869000      3.498733000      0.379897000
H        2.654872000      4.317121000      1.028596000
C        4.110911000      0.571354000     -2.642910000
C        3.653861000     -0.884543000     -2.406020000
H        4.114477000     -1.295700000     -1.501024000
H        3.959338000     -1.515066000     -3.251000000
H        2.570906000     -0.957883000     -2.303090000
C        5.642526000      0.548461000     -2.827143000
H        6.160050000      0.136829000     -1.952225000
H        6.050004000      1.545640000     -3.030806000
H        5.891421000     -0.090179000     -3.682219000
C        5.421437000      3.813284000      1.081694000
C        4.876869000      4.835766000      2.097451000
H        5.705691000      5.266628000      2.670486000
H        4.187035000      4.370891000      2.812162000
H        4.353441000      5.663681000      1.605322000
C        6.392323000      4.554629000      0.130809000
H        7.204187000      5.025276000      0.699508000
H        5.868693000      5.338936000     -0.427993000
H        6.846926000      3.874751000     -0.597245000
O       -1.977092000      0.041411000     -0.700456000
C       -3.109257000      0.742419000     -0.530910000
C       -3.044159000      2.159977000     -0.560921000
C       -1.752765000      2.854047000     -0.911304000
H       -1.403684000      2.526436000     -1.898485000
H       -1.935776000      3.938073000     -0.974723000
C       -4.369808000      0.117473000     -0.320571000
C       -5.484119000      0.945602000     -0.117778000
H       -6.439533000      0.468571000      0.048030000
C       -5.439046000      2.345875000     -0.116374000
C       -4.189926000      2.928410000     -0.347025000
H       -4.092342000      4.011925000     -0.376502000
C       -4.520294000     -1.417794000     -0.317154000
C       -5.982515000     -1.869431000     -0.118445000
H       -6.025811000     -2.964416000     -0.143646000
H       -6.642066000     -1.496600000     -0.910759000
H       -6.389654000     -1.549157000      0.847880000
C       -3.692892000     -2.027613000      0.838731000
H       -3.810194000     -3.118131000      0.857491000
H       -4.034471000     -1.638630000      1.806532000
H       -2.629979000     -1.805494000      0.733811000
C       -6.678489000      3.230559000      0.113686000
C       -6.912388000      4.129042000     -1.124463000
H       -6.053776000      4.779734000     -1.322840000
H       -7.789958000      4.770964000     -0.975476000
H       -7.083188000      3.521433000     -2.020564000
C       -6.453105000      4.125643000      1.355825000
H       -5.575160000      4.770318000      1.237419000
H       -6.301205000      3.515337000      2.253963000
H       -7.321693000      4.773847000      1.528403000
C       -7.957204000      2.403691000      0.349320000
H       -8.195855000      1.768042000     -0.510893000
H       -7.871942000      1.762908000      1.234450000
H       -8.808037000      3.076311000      0.508976000
C       -4.044275000     -1.994087000     -1.672346000
H       -4.664085000     -1.611940000     -2.492970000
H       -3.005384000     -1.728886000     -1.873546000
H       -4.129679000     -3.088422000     -1.668871000
C        3.492253000      1.096891000     -3.963051000
H        2.401543000      1.108085000     -3.909265000
H        3.842225000      2.114209000     -4.177611000
H        3.792951000      0.454163000     -4.800097000
C        6.203670000      2.732506000      1.865528000
H        5.545856000      2.206441000      2.567775000
H        6.644993000      1.984761000      1.198275000
H        7.019324000      3.188547000      2.440574000
C        2.785173000     -3.341988000      2.206411000
C        2.946949000     -3.060841000      0.708712000
H        2.850930000     -4.411157000      2.448069000
H        3.467520000     -2.123287000      0.500675000
H        3.358626000     -3.862232000      0.093945000
O        1.385329000     -2.937441000      2.165576000
C        1.397002000     -2.875461000      0.680301000
O        0.936093000     -1.689126000      0.227046000
C        3.601302000     -2.535777000      3.198974000
H        3.212972000     -2.661842000      4.216784000
H        4.645566000     -2.871885000      3.191455000
H        3.583051000     -1.469087000      2.948284000
112
4c, E = -2106.08263696 a.u.
Y        0.007600000      0.376748000     -0.565247000
N        0.149435000     -2.173927000     -0.327639000
C        0.277735000     -2.522964000      1.102866000
H        1.325826000     -2.373995000      1.380027000
H        0.034315000     -3.584509000      1.279323000
C       -0.592459000     -1.667070000      2.013673000
H       -1.659736000     -1.871891000      1.886902000
H       -0.312173000     -1.850024000      3.059078000
O       -0.347339000     -0.276040000      1.712532000
C       -0.912001000      0.625752000      2.690665000
H       -0.622986000      1.635009000      2.396470000
H       -0.500165000      0.384836000      3.677338000
H       -2.003108000      0.521101000      2.704580000
O       -1.806256000     -0.146800000     -1.589506000
C       -2.763755000     -0.915317000     -1.042294000
C       -2.421106000     -2.221230000     -0.610621000
C       -1.065079000     -2.781331000     -0.969868000
H       -1.052867000     -3.865121000     -0.771483000
H       -0.918526000     -2.646299000     -2.047259000
C       -4.112985000     -0.471463000     -0.896860000
C       -5.009358000     -1.336885000     -0.261606000
H       -6.032161000     -1.003467000     -0.135835000
C       -4.681647000     -2.619343000      0.215124000
C       -3.370453000     -3.045237000      0.007450000
H       -3.060668000     -4.042447000      0.307382000
C       -4.575877000      0.897575000     -1.439708000
C       -3.872277000      2.045334000     -0.678828000
H       -4.096837000      1.995969000      0.394295000
H       -4.226918000      3.016903000     -1.045081000
H       -2.789131000      2.026561000     -0.802025000
C       -6.096627000      1.106744000     -1.278484000
H       -6.405399000      1.124996000     -0.226521000
H       -6.677754000      0.333590000     -1.794860000
H       -6.373374000      2.073258000     -1.714742000
C       -5.756628000     -3.487198000      0.894529000
C       -5.200836000     -4.847667000      1.357416000
H       -5.994057000     -5.426842000      1.844033000
H       -4.385829000     -4.729899000      2.081649000
H       -4.826931000     -5.443444000      0.516714000
C       -6.913106000     -3.756111000     -0.098205000
H       -7.689622000     -4.373292000      0.371375000
H       -6.548933000     -4.284665000     -0.986656000
H       -7.384248000     -2.826375000     -0.433916000
O        1.926512000      0.050427000     -1.458776000
C        2.938413000     -0.707943000     -1.005935000
C        2.681675000     -2.074833000     -0.719699000
C        1.347679000     -2.665719000     -1.096377000
H        1.137589000     -2.430380000     -2.145475000
H        1.393725000     -3.763047000     -1.008792000
C        4.253048000     -0.198479000     -0.816154000
C        5.219172000     -1.072053000     -0.293746000
H        6.215608000     -0.683548000     -0.137776000
C        4.979063000     -2.414192000      0.033141000
C        3.687863000     -2.894311000     -0.205915000
H        3.449716000     -3.938079000     -0.009541000
C        4.613747000      1.258966000     -1.175988000
C        6.115953000      1.557612000     -0.984081000
H        6.317086000      2.591984000     -1.285774000
H        6.747844000      0.906261000     -1.599042000
H        6.431275000      1.455701000      0.061092000
C        3.834160000      2.240934000     -0.268565000
H        4.119499000      3.275730000     -0.500227000
H        4.065368000      2.059335000      0.788449000
H        2.754875000      2.153131000     -0.403143000
C        6.061883000     -3.350456000      0.601146000
C        6.304370000     -4.518620000     -0.384850000
H        5.391152000     -5.097669000     -0.559972000
H        7.064909000     -5.205524000      0.007975000
H        6.652316000     -4.143915000     -1.354348000
C        5.593928000     -3.922927000      1.960772000
H        4.663988000     -4.493851000      1.862813000
H        5.418230000     -3.117781000      2.683932000
H        6.353584000     -4.595631000      2.378647000
C        7.405629000     -2.631114000      0.827039000
H        7.820210000     -2.236609000     -0.107613000
H        7.309486000     -1.800087000      1.535374000
H        8.136899000     -3.335685000      1.239969000
C        4.279138000      1.535669000     -2.662451000
H        4.874015000      0.887882000     -3.318119000
H        3.222501000      1.359134000     -2.871129000
H        4.517407000      2.577243000     -2.914401000
C       -4.258784000      0.995318000     -2.952560000
H       -3.190881000      0.874896000     -3.142529000
H       -4.799720000      0.221546000     -3.511446000
H       -4.575702000      1.972436000     -3.339099000
C       -6.313992000     -2.751788000      2.136912000
H       -5.519128000     -2.560463000      2.867896000
H       -6.762040000     -1.788019000      1.873124000
H       -7.087765000     -3.355767000      2.627497000
C       -0.731039000      5.379320000     -0.631226000
C        0.663388000      4.736123000     -0.533967000
H       -0.793556000      6.377223000     -0.174964000
H        1.054125000      4.310596000     -1.460982000
H        1.434508000      5.344083000     -0.054398000
O       -1.287677000      4.386544000      0.277103000
C       -0.017276000      3.674785000      0.378652000
O       -0.068035000      2.424364000     -0.096491000
C       -1.419407000      5.377624000     -1.984468000
H       -2.479998000      5.631420000     -1.876778000
H       -0.956543000      6.115826000     -2.651683000
H       -1.349660000      4.389624000     -2.452212000
C        1.679606000      4.766385000      3.367903000
H        2.559697000      4.770536000      2.716664000
H        1.723332000      5.645168000      4.021689000
H        1.726442000      3.869294000      3.996416000
C       -0.864886000      4.786652000      3.409715000
H       -0.892660000      5.687844000      4.034569000
H       -1.754887000      4.767440000      2.776429000
H       -0.882449000      3.913923000      4.074527000
O        0.416844000      3.584828000      1.724171000
C        0.394388000      4.769249000      2.542073000
H        0.388495000      5.656855000      1.897668000
117
5a, E = -2360.91108876 a.u.
Y        0.030406000      0.621619000      0.500897000
N       -0.518905000     -1.892199000      0.578389000
C       -0.658594000     -2.448996000     -0.787530000
H       -1.704986000     -2.334497000     -1.079292000
H       -0.422570000     -3.524889000     -0.803811000
C        0.202761000     -1.761504000     -1.843127000
H        1.271509000     -1.937291000     -1.693365000
H       -0.086299000     -2.152419000     -2.829044000
O       -0.046696000     -0.341379000     -1.821816000
C        0.432679000      0.319737000     -2.995024000
H        0.243109000      1.385101000     -2.860653000
H       -0.105880000     -0.047251000     -3.877965000
H        1.509460000      0.150820000     -3.122677000
O        2.010167000     -0.289363000      0.580837000
C        2.639743000     -1.453209000      0.463127000
C        1.935717000     -2.644721000      0.770164000
C        0.557397000     -2.564684000      1.376850000
H        0.221254000     -3.586988000      1.615822000
H        0.603990000     -2.018196000      2.330782000
C        3.997438000     -1.553529000      0.027266000
C        4.540780000     -2.833355000     -0.120970000
H        5.567060000     -2.914092000     -0.459897000
C        3.847799000     -4.027533000      0.144873000
C        2.536442000     -3.897133000      0.602611000
H        1.951905000     -4.778073000      0.852319000
C        4.838834000     -0.291713000     -0.257219000
C        4.222176000      0.503687000     -1.433082000
H        4.209320000     -0.106037000     -2.346100000
H        4.817535000      1.402848000     -1.640200000
H        3.200796000      0.812302000     -1.202860000
C        6.293630000     -0.625354000     -0.646246000
H        6.351995000     -1.212274000     -1.570611000
H        6.814461000     -1.177602000      0.144359000
H        6.845650000      0.306799000     -0.815111000
C        4.545127000     -5.385610000     -0.053151000
C        3.620722000     -6.571439000      0.284449000
H        4.153739000     -7.515665000      0.122485000
H        2.725921000     -6.584439000     -0.349099000
H        3.297267000     -6.550955000      1.331552000
C        5.787696000     -5.473635000      0.865214000
H        6.301144000     -6.434428000      0.730641000
H        5.499668000     -5.385580000      1.919135000
H        6.508672000     -4.677745000      0.649903000
O       -2.147434000      0.619709000      0.496731000
C       -3.186258000     -0.189072000      0.320569000
C       -3.059301000     -1.554172000      0.692423000
C       -1.797178000     -2.034603000      1.362151000
H       -1.631984000     -1.483685000      2.299447000
H       -1.925054000     -3.093957000      1.637815000
C       -4.429530000      0.258126000     -0.216269000
C       -5.454593000     -0.684406000     -0.377740000
H       -6.394252000     -0.340945000     -0.787892000
C       -5.340996000     -2.039755000     -0.036801000
C       -4.117225000     -2.445219000      0.504689000
H       -3.971872000     -3.482099000      0.802975000
C       -4.651583000      1.740672000     -0.580936000
C       -6.067389000      2.014890000     -1.128675000
H       -6.165561000      3.082803000     -1.357428000
H       -6.847458000      1.762470000     -0.401366000
H       -6.268645000      1.460738000     -2.053121000
C       -3.646874000      2.182714000     -1.672804000
H       -3.805152000      3.239056000     -1.930185000
H       -3.786254000      1.591261000     -2.586487000
H       -2.617309000      2.054562000     -1.335135000
C       -6.483916000     -3.055191000     -0.221738000
C       -6.868012000     -3.661557000      1.149494000
H       -6.021799000     -4.176789000      1.616760000
H       -7.681170000     -4.390340000      1.037418000
H       -7.203985000     -2.880110000      1.840821000
C       -6.023084000     -4.191035000     -1.166605000
H       -5.145186000     -4.713886000     -0.771778000
H       -5.759235000     -3.793720000     -2.153862000
H       -6.820635000     -4.933280000     -1.300412000
C       -7.747982000     -2.415865000     -0.828328000
H       -8.149862000     -1.622167000     -0.188202000
H       -7.554680000     -1.989541000     -1.819571000
H       -8.529699000     -3.176143000     -0.942136000
C       -4.472412000      2.612448000      0.686344000
H       -5.238886000      2.367637000      1.431687000
H       -3.493348000      2.445006000      1.139993000
H       -4.574346000      3.677708000      0.437309000
C        4.891248000      0.598960000      1.008682000
H        3.888422000      0.884132000      1.332553000
H        5.379801000      0.064132000      1.832312000
H        5.472191000      1.509176000      0.808262000
C        4.991986000     -5.535047000     -1.527192000
H        4.128972000     -5.497352000     -2.202641000
H        5.682418000     -4.738683000     -1.824708000
H        5.502929000     -6.494211000     -1.681208000
C        0.212785000      3.338458000      2.300548000
C       -0.528781000      4.058200000      1.113471000
H        1.230742000      3.774571000      2.360581000
H       -1.540889000      3.632957000      1.072151000
H       -0.620247000      5.130585000      1.313810000
O        0.287701000      1.979572000      2.097321000
C        0.108732000      3.838162000     -0.234138000
O        0.312359000      2.683769000     -0.669305000
C       -0.510501000      3.673726000      3.613070000
H        0.007597000      3.179203000      4.441104000
H       -0.531478000      4.753626000      3.808856000
H       -1.539863000      3.297704000      3.583294000
C        0.519205000      5.006526000     -1.052131000
H       -0.201822000      5.826155000     -0.951962000
H        0.595235000      4.709513000     -2.103292000
Si       2.253223000      5.774120000     -0.591328000
C        2.621973000      7.005644000     -1.983657000
H        1.848808000      7.779888000     -2.049054000
H        3.580754000      7.507532000     -1.807060000
H        2.682345000      6.505427000     -2.956970000
C        2.144659000      6.685628000      1.063892000
H        1.948092000      6.001875000      1.896580000
H        3.094072000      7.193947000      1.271553000
H        1.356956000      7.448108000      1.055435000
C        3.546891000      4.401214000     -0.532642000
H        4.542024000      4.822291000     -0.344808000
H        3.334614000      3.678216000      0.262541000
H        3.589283000      3.850553000     -1.478828000
122
5b, E = -2706.97353911 a.u.
Y        0.146755000     -0.234974000      0.643438000
N        3.063905000     -3.615135000     -0.205125000
Si       3.993526000     -4.845572000      0.763032000
H        3.543630000     -4.686903000      2.175447000
C        5.850992000     -4.553050000      0.637100000
H        6.116557000     -3.540684000      0.959771000
H        6.215443000     -4.689558000     -0.386580000
H        6.383565000     -5.262776000      1.281571000
C        3.499244000     -6.588894000      0.234919000
H        2.409758000     -6.693585000      0.192146000
H        3.864503000     -7.283800000      1.001249000
H        3.919621000     -6.904907000     -0.723088000
Si       2.687844000     -3.807283000     -1.989861000
H        2.757845000     -2.438316000     -2.575738000
C        1.011306000     -4.612929000     -2.269950000
H        0.212124000     -4.033481000     -1.800697000
H        0.987117000     -5.628638000     -1.859195000
H        0.802725000     -4.681857000     -3.344715000
C        4.064986000     -4.803971000     -2.819685000
H        5.059455000     -4.422838000     -2.564638000
H        3.941604000     -4.679479000     -3.903107000
H        4.034969000     -5.876686000     -2.611779000
N       -1.383701000      1.831088000      0.570707000
C       -1.676739000      2.248874000     -0.820126000
H       -0.910863000      2.970754000     -1.112528000
H       -2.654146000      2.752174000     -0.884966000
C       -1.662491000      1.110712000     -1.836351000
H       -2.485377000      0.405782000     -1.688832000
H       -1.745666000      1.546708000     -2.842244000
O       -0.411113000      0.401412000     -1.745739000
C       -0.174135000     -0.445225000     -2.870733000
H        0.784786000     -0.937977000     -2.704975000
H       -0.125667000      0.154061000     -3.789147000
H       -0.966631000     -1.198952000     -2.965189000
O       -1.848001000     -1.125716000      0.609861000
C       -3.137386000     -0.837390000      0.479795000
C       -3.574425000      0.485001000      0.746561000
C       -2.618455000      1.485897000      1.347951000
H       -3.171437000      2.418597000      1.547314000
H       -2.263009000      1.117704000      2.322207000
C       -4.104587000     -1.807903000      0.071063000
C       -5.423749000     -1.379740000     -0.104825000
H       -6.158361000     -2.110071000     -0.424129000
C       -5.867029000     -0.062685000      0.109612000
C       -4.910479000      0.851994000      0.550875000
H       -5.191926000      1.878902000      0.766367000
C       -3.706852000     -3.281662000     -0.150795000
C       -2.683934000     -3.386498000     -1.306835000
H       -3.119630000     -3.018105000     -2.244866000
H       -2.389476000     -4.432893000     -1.462836000
H       -1.789280000     -2.801651000     -1.083757000
C       -4.910247000     -4.171830000     -0.522207000
H       -5.376875000     -3.866679000     -1.466321000
H       -5.679772000     -4.167196000      0.258164000
H       -4.570687000     -5.207298000     -0.643613000
C       -7.344473000      0.301576000     -0.124096000
C       -7.631917000      1.787594000      0.164549000
H       -8.690150000      2.005011000     -0.021952000
H       -7.040015000      2.449149000     -0.478967000
H       -7.420521000      2.048167000      1.208094000
C       -8.246213000     -0.547784000      0.803604000
H       -9.304734000     -0.307702000      0.640152000
H       -8.011598000     -0.356168000      1.857024000
H       -8.116558000     -1.620369000      0.624283000
O        1.585232000      1.403549000      0.622858000
C        1.661485000      2.705433000      0.375519000
C        0.537300000      3.523222000      0.669482000
C       -0.672955000      2.918154000      1.333773000
H       -0.392959000      2.468614000      2.297182000
H       -1.393807000      3.721503000      1.557020000
C        2.829573000      3.321703000     -0.163835000
C        2.791678000      4.700686000     -0.413118000
H        3.676072000      5.161668000     -0.830978000
C        1.683840000      5.519512000     -0.151413000
C        0.562918000      4.892889000      0.402155000
H       -0.322498000      5.478428000      0.643966000
C        4.109507000      2.502359000     -0.431802000
C        5.256678000      3.358957000     -1.005611000
H        6.136617000      2.724208000     -1.164790000
H        5.552532000      4.164490000     -0.323857000
H        4.994530000      3.806051000     -1.971755000
C        3.830074000      1.374229000     -1.454679000
H        4.744941000      0.794467000     -1.639327000
H        3.502867000      1.796381000     -2.413332000
H        3.054824000      0.696588000     -1.094569000
C        1.667441000      7.033408000     -0.434098000
C        1.439039000      7.806832000      0.886797000
H        0.491843000      7.527541000      1.360972000
H        1.414821000      8.888868000      0.703662000
H        2.242631000      7.599778000      1.602918000
C        0.522555000      7.366252000     -1.420874000
H       -0.454887000      7.076230000     -1.020221000
H        0.662825000      6.839587000     -2.372218000
H        0.490425000      8.443446000     -1.629424000
C        2.987098000      7.531555000     -1.054724000
H        3.840758000      7.362491000     -0.388400000
H        3.199075000      7.039978000     -2.011304000
H        2.924352000      8.609793000     -1.243551000
C        4.611413000      1.893602000      0.900692000
H        4.897125000      2.687473000      1.601580000
H        3.832346000      1.290132000      1.370925000
H        5.495195000      1.264203000      0.727458000
C       -3.088440000     -3.856907000      1.147771000
H       -2.221967000     -3.273564000      1.465020000
H       -3.826348000     -3.847473000      1.959206000
H       -2.776271000     -4.898291000      0.990145000
C       -7.725252000      0.020197000     -1.597476000
H       -7.117644000      0.626516000     -2.279814000
H       -7.573261000     -1.031683000     -1.862186000
H       -8.781063000      0.260428000     -1.777199000
C        1.897849000     -1.927792000      2.801880000
C        2.997194000     -1.954828000      1.682991000
H        1.583963000     -2.975466000      2.978087000
H        3.285768000     -0.912845000      1.495066000
H        3.885648000     -2.483713000      2.033959000
O        0.817215000     -1.162255000      2.414223000
C        2.511272000     -2.499936000      0.359483000
O        1.604081000     -1.883870000     -0.266032000
C        2.520681000     -1.402205000      4.102793000
H        1.750738000     -1.374813000      4.880593000
H        3.345875000     -2.037314000      4.450847000
H        2.894044000     -0.381298000      3.958676000
112
5c, E = -2106.12505975 a.u.
Y        0.017200000      0.838000000     -0.511400000
N       -0.101000000     -1.740000000     -0.602400000
C       -0.091900000     -2.315800000      0.762700000
H        0.952400000     -2.447400000      1.054500000
H       -0.569600000     -3.308700000      0.776300000
C       -0.773700000     -1.451500000      1.818600000
H       -1.854700000     -1.382600000      1.669100000
H       -0.580100000     -1.897500000      2.804500000
O       -0.211100000     -0.124200000      1.798200000
C       -0.554700000      0.632200000      2.964500000
H       -0.127800000      1.626900000      2.839000000
H       -0.133700000      0.151200000      3.856300000
H       -1.644300000      0.710600000      3.065400000
O       -2.115900000      0.476300000     -0.698900000
C       -3.029000000     -0.472600000     -0.525700000
C       -2.668400000     -1.819400000     -0.777800000
C       -1.321700000     -2.126800000     -1.384200000
H       -1.268400000     -3.208400000     -1.591300000
H       -1.227400000     -1.613600000     -2.352400000
C       -4.357100000     -0.186700000     -0.083700000
C       -5.215000000     -1.269300000      0.133700000
H       -6.219900000     -1.060100000      0.481900000
C       -4.865000000     -2.615900000     -0.073600000
C       -3.574600000     -2.859700000     -0.545200000
H       -3.247800000     -3.874800000     -0.752700000
C       -4.830300000      1.267200000      0.127000000
C       -4.002600000      1.947400000      1.244300000
H       -4.122100000      1.412000000      2.195300000
H       -4.345800000      2.979300000      1.397800000
H       -2.942200000      1.974000000      0.987900000
C       -6.313700000      1.350200000      0.542000000
H       -6.505500000      0.852800000      1.500300000
H       -6.976600000      0.910000000     -0.211800000
H       -6.598400000      2.402700000      0.656300000
C       -5.889100000     -3.731000000      0.205800000
C       -5.321600000     -5.132600000     -0.090900000
H       -6.079300000     -5.894300000      0.127500000
H       -4.442600000     -5.355300000      0.525400000
H       -5.037100000     -5.242000000     -1.143800000
C       -7.141500000     -3.528000000     -0.680400000
H       -7.883700000     -4.313000000     -0.486100000
H       -6.876600000     -3.564900000     -1.743500000
H       -7.621700000     -2.562100000     -0.491300000
O        2.115900000      0.270600000     -0.528000000
C        2.913000000     -0.778300000     -0.357900000
C        2.440300000     -2.062700000     -0.737500000
C        1.092300000     -2.200200000     -1.399000000
H        1.065800000     -1.619700000     -2.332700000
H        0.942800000     -3.255200000     -1.679900000
C        4.226800000     -0.665700000      0.184100000
C        4.976300000     -1.840200000      0.340100000
H        5.970700000     -1.752600000      0.755600000
C        4.521100000     -3.118900000     -0.012000000
C        3.235400000     -3.195400000     -0.556900000
H        2.830100000     -4.159100000     -0.860500000
C        4.814700000      0.709100000      0.565800000
C        6.252500000      0.609300000      1.115800000
H        6.618500000      1.614500000      1.356400000
H        6.944600000      0.174100000      0.385800000
H        6.303500000      0.013000000      2.034500000
C        3.952400000      1.377900000      1.664300000
H        4.374800000      2.355000000      1.936400000
H        3.933600000      0.758200000      2.569600000
H        2.924800000      1.523400000      1.327200000
C        5.364800000     -4.394600000      0.170300000
C        5.585200000     -5.073600000     -1.202800000
H        4.636300000     -5.345600000     -1.677700000
H        6.177300000     -5.991000000     -1.090700000
H        6.119600000     -4.404400000     -1.887000000
C        4.624800000     -5.378100000      1.108700000
H        3.641200000     -5.653400000      0.712600000
H        4.472900000     -4.932500000      2.098900000
H        5.203200000     -6.302200000      1.236400000
C        6.748100000     -4.104300000      0.783600000
H        7.343100000     -3.436900000      0.149700000
H        6.666300000     -3.648200000      1.777000000
H        7.307800000     -5.040500000      0.894800000
C        4.863400000      1.615200000     -0.689200000
H        5.537000000      1.191300000     -1.443900000
H        3.872200000      1.714900000     -1.136600000
H        5.240000000      2.613300000     -0.426300000
C       -4.673200000      2.061800000     -1.193300000
H       -3.636800000      2.056300000     -1.536700000
H       -5.300600000      1.625400000     -1.980200000
H       -4.991800000      3.103000000     -1.048900000
C       -6.308800000     -3.692300000      1.694800000
H       -5.443200000     -3.856600000      2.347800000
H       -6.752100000     -2.728400000      1.966500000
H       -7.049700000     -4.473200000      1.909200000
C        0.582000000      3.585200000     -2.224600000
C        1.375300000      4.089700000     -0.952000000
H       -0.272100000      4.278900000     -2.364500000
H        2.233900000      3.420800000     -0.829200000
H        1.747900000      5.102700000     -1.110800000
O        0.139600000      2.298600000     -2.046200000
C        0.540000000      3.963800000      0.290400000
O        0.228900000      2.852400000      0.747000000
C        1.495800000      3.712100000     -3.451400000
H        0.950000000      3.368200000     -4.335700000
H        1.819400000      4.747300000     -3.621600000
H        2.380400000      3.076300000     -3.329700000
O        0.054700000      5.011500000      0.946500000
C        0.284200000      6.404500000      0.560800000
H        0.336000000      6.457300000     -0.530500000
C       -0.944800000      7.163000000      1.044600000
H       -1.853600000      6.760000000      0.588100000
H       -1.039900000      7.089500000      2.132800000
H       -0.858200000      8.220500000      0.773300000
C        1.583500000      6.891100000      1.192500000
H        2.445100000      6.315400000      0.839100000
H        1.750700000      7.943800000      0.940300000
H        1.531500000      6.800400000      2.282500000
117
INT1a, E = -2360.89090423 a.u.
Y        0.307022000     -0.052789000     -0.917660000
N        1.354358000      2.167925000     -0.069699000
C        1.233044000      2.216805000      1.401387000
H        0.214498000      2.544932000      1.630648000
H        1.927065000      2.955250000      1.838481000
C        1.471138000      0.872133000      2.074926000
H        2.511405000      0.543454000      1.993670000
H        1.198678000      0.946053000      3.135790000
O        0.620932000     -0.118652000      1.456152000
C        0.587857000     -1.365551000      2.187884000
H       -0.118951000     -2.022667000      1.681372000
H        0.243470000     -1.170003000      3.209537000
H        1.591337000     -1.806612000      2.209881000
O        2.339495000     -0.312153000     -1.593678000
C        3.467460000     -0.149544000     -0.888280000
C        3.698790000      1.095343000     -0.251958000
C        2.774898000      2.251608000     -0.545756000
H        3.216956000      3.179985000     -0.147834000
H        2.705815000      2.366078000     -1.633881000
C        4.447269000     -1.180515000     -0.758212000
C        5.560441000     -0.916187000      0.046509000
H        6.302807000     -1.697359000      0.157166000
C        5.791646000      0.298855000      0.716097000
C        4.839260000      1.301259000      0.533234000
H        4.972960000      2.278783000      0.988196000
C        4.295946000     -2.533941000     -1.485044000
C        3.070396000     -3.301210000     -0.932716000
H        3.186556000     -3.492995000      0.141939000
H        2.973932000     -4.272926000     -1.434738000
H        2.142245000     -2.748584000     -1.088486000
C        5.526885000     -3.445116000     -1.294348000
H        5.681858000     -3.722127000     -0.244805000
H        6.446459000     -2.978708000     -1.666465000
H        5.377071000     -4.373349000     -1.857550000
C        7.057849000      0.479238000      1.573005000
C        7.130977000      1.876808000      2.217364000
H        8.041497000      1.960165000      2.821944000
H        6.276883000      2.066031000      2.878478000
H        7.161957000      2.671626000      1.463240000
C        8.316356000      0.294251000      0.691348000
H        9.227915000      0.414400000      1.290618000
H        8.339494000      1.035096000     -0.116137000
H        8.348498000     -0.699383000      0.232180000
O       -1.129515000      1.368270000     -1.677375000
C       -1.700414000      2.424812000     -1.082953000
C       -0.863462000      3.397470000     -0.473983000
C        0.625113000      3.325577000     -0.693975000
H        0.820554000      3.247475000     -1.769526000
H        1.090535000      4.262158000     -0.345425000
C       -3.110594000      2.617914000     -1.051029000
C       -3.602432000      3.725644000     -0.343870000
H       -4.674054000      3.862908000     -0.306908000
C       -2.796281000      4.667392000      0.310822000
C       -1.414001000      4.481407000      0.211274000
H       -0.733268000      5.203994000      0.658019000
C       -4.070749000      1.654975000     -1.781914000
C       -5.541472000      2.114555000     -1.701573000
H       -6.168386000      1.414615000     -2.266214000
H       -5.686539000      3.110371000     -2.135977000
H       -5.916668000      2.131329000     -0.671489000
C       -3.996298000      0.244667000     -1.150700000
H       -4.701454000     -0.430973000     -1.653865000
H       -4.266156000      0.279727000     -0.087614000
H       -2.995412000     -0.180886000     -1.240307000
C       -3.364177000      5.870940000      1.086301000
C       -2.864724000      7.187435000      0.443873000
H       -1.771203000      7.252385000      0.448191000
H       -3.252186000      8.055988000      0.991678000
H       -3.198604000      7.264861000     -0.597226000
C       -2.886425000      5.811873000      2.557207000
H       -1.793440000      5.832830000      2.629826000
H       -3.236371000      4.894133000      3.044504000
H       -3.273955000      6.667400000      3.125073000
C       -4.904602000      5.897375000      1.088455000
H       -5.312264000      5.979781000      0.074528000
H       -5.327165000      4.999896000      1.554647000
H       -5.258773000      6.764621000      1.657899000
C       -3.695673000      1.576078000     -3.282476000
H       -3.798234000      2.559550000     -3.757489000
H       -2.667342000      1.235010000     -3.415062000
H       -4.366743000      0.880480000     -3.803388000
C        4.129039000     -2.301422000     -3.007073000
H        3.257647000     -1.679743000     -3.219423000
H        5.016214000     -1.805125000     -3.419377000
H        4.011473000     -3.262544000     -3.524297000
C        7.075313000     -0.571690000      2.708873000
H        6.206765000     -0.450390000      3.367379000
H        7.055947000     -1.594235000      2.317300000
H        7.981295000     -0.465317000      3.318924000
C       -0.971773000     -3.247771000     -1.227641000
C       -2.468580000     -3.407903000     -0.922221000
H       -0.414318000     -3.869230000     -0.506673000
H       -3.040499000     -2.694413000     -1.531033000
H       -2.819906000     -4.406852000     -1.225888000
O       -0.574822000     -1.914998000     -1.089236000
C       -2.869877000     -3.224713000      0.536127000
O       -2.046469000     -3.054359000      1.427429000
C       -0.657278000     -3.751903000     -2.643493000
H        0.407955000     -3.620440000     -2.858708000
H       -0.904050000     -4.815250000     -2.758054000
H       -1.227935000     -3.181144000     -3.387084000
C       -4.341794000     -3.324956000      0.849486000
H       -4.956570000     -3.181984000     -0.046218000
H       -4.601810000     -2.547030000      1.577376000
Si      -4.820766000     -5.003746000      1.674258000
C       -6.715193000     -5.085165000      1.726823000
H       -7.143892000     -5.061644000      0.718127000
H       -7.051632000     -6.010408000      2.209969000
H       -7.135884000     -4.243718000      2.289617000
C       -4.148108000     -6.449338000      0.645557000
H       -3.052374000     -6.445697000      0.612215000
H       -4.460804000     -7.405908000      1.081369000
H       -4.518179000     -6.420993000     -0.386226000
C       -4.097628000     -5.050959000      3.421867000
H       -4.265919000     -6.026222000      3.893760000
H       -3.019889000     -4.859204000      3.396470000
H       -4.556384000     -4.285627000      4.058829000
122
INT1b, E = -2706.95088328 a.u.
Y        0.635400000      0.011400000     -0.965400000
N        1.678400000      2.185700000      0.003000000
C        1.454600000      2.191700000      1.461900000
H        0.415100000      2.490600000      1.629900000
H        2.097500000      2.934700000      1.965700000
C        1.687200000      0.835400000      2.111800000
H        2.740700000      0.541100000      2.091700000
H        1.342100000      0.867700000      3.153500000
O        0.916000000     -0.162900000      1.409000000
C        0.934000000     -1.447700000      2.073900000
H        0.278500000     -2.114300000      1.514100000
H        0.551000000     -1.326900000      3.093300000
H        1.960700000     -1.831200000      2.102100000
O        2.662000000     -0.168700000     -1.688800000
C        3.757800000     -0.122800000     -0.917800000
C        3.994600000      1.038900000     -0.140900000
C        3.130700000      2.256600000     -0.367200000
H        3.576500000      3.122100000      0.150300000
H        3.141600000      2.480300000     -1.439900000
C        4.701700000     -1.193700000     -0.859500000
C        5.778600000     -1.057600000      0.022500000
H        6.492000000     -1.870800000      0.080100000
C        6.010100000      0.068700000      0.832800000
C        5.100300000      1.119000000      0.714500000
H        5.243000000      2.037200000      1.277800000
C        4.555400000     -2.447600000     -1.748600000
C        3.289600000     -3.243900000     -1.350200000
H        3.351400000     -3.571100000     -0.304100000
H        3.199300000     -4.143100000     -1.973900000
H        2.379000000     -2.655500000     -1.475500000
C        5.757800000     -3.405800000     -1.614700000
H        5.855500000     -3.813000000     -0.601300000
H        6.703400000     -2.920800000     -1.883600000
H        5.617300000     -4.254400000     -2.294000000
C        7.234800000      0.109700000      1.765100000
C        7.311900000      1.420700000      2.571000000
H        8.189900000      1.402100000      3.227000000
H        6.428800000      1.561700000      3.205600000
H        7.406700000      2.296100000      1.918200000
C        8.531600000     -0.012700000      0.929100000
H        9.414600000      0.013500000      1.580200000
H        8.612200000      0.812500000      0.212200000
H        8.563000000     -0.949300000      0.362800000
O       -0.785400000      1.474600000     -1.667000000
C       -1.330600000      2.561100000     -1.104300000
C       -0.477200000      3.503200000     -0.471500000
C        1.014900000      3.373900000     -0.636300000
H        1.248100000      3.296800000     -1.704700000
H        1.501000000      4.290100000     -0.262500000
C       -2.731000000      2.815300000     -1.129600000
C       -3.203400000      3.947900000     -0.449700000
H       -4.268900000      4.130600000     -0.456700000
C       -2.384000000      4.859500000      0.230300000
C       -1.008100000      4.614600000      0.184900000
H       -0.315100000      5.311200000      0.653500000
C       -3.699300000      1.889900000     -1.895900000
C       -5.156700000      2.394100000     -1.856300000
H       -5.788200000      1.715800000     -2.441900000
H       -5.258900000      3.395100000     -2.290800000
H       -5.560100000      2.419700000     -0.836900000
C       -3.686600000      0.474200000     -1.274200000
H       -4.393400000     -0.178100000     -1.804800000
H       -3.985600000      0.510400000     -0.218800000
H       -2.694700000      0.024300000     -1.336300000
C       -2.930000000      6.090900000      0.977200000
C       -2.351600000      7.381300000      0.348000000
H       -1.257400000      7.401600000      0.396800000
H       -2.725100000      8.268900000      0.874600000
H       -2.639400000      7.464400000     -0.706300000
C       -2.511000000      6.021500000      2.465400000
H       -1.421600000      5.997500000      2.578700000
H       -2.916500000      5.122000000      2.943500000
H       -2.883500000      6.895900000      3.014200000
C       -4.467000000      6.181700000      0.919900000
H       -4.831500000      6.275500000     -0.109300000
H       -4.944900000      5.305200000      1.372500000
H       -4.805800000      7.066100000      1.472000000
C       -3.279400000      1.810100000     -3.384500000
H       -3.339400000      2.799500000     -3.854400000
H       -2.257200000      1.441000000     -3.487000000
H       -3.952200000      1.137200000     -3.932300000
C        4.466700000     -2.030300000     -3.237400000
H        3.620900000     -1.363400000     -3.411600000
H        5.384200000     -1.515200000     -3.548000000
H        4.350500000     -2.919400000     -3.870700000
C        7.165800000     -1.064800000      2.770400000
H        6.265900000     -0.993900000      3.393300000
H        7.142900000     -2.034500000      2.262000000
H        8.039500000     -1.056900000      3.434400000
C       -0.724800000     -3.126100000     -1.527000000
C       -2.215100000     -3.201600000     -1.145500000
H       -0.187100000     -3.865500000     -0.912100000
H       -2.748500000     -2.365800000     -1.612400000
H       -2.647600000     -4.115200000     -1.574300000
O       -0.176700000     -1.861700000     -1.300900000
C       -2.489900000     -3.214400000      0.353400000
O       -1.561500000     -3.196100000      1.169100000
C       -0.547500000     -3.511600000     -3.004400000
H        0.510200000     -3.445500000     -3.278200000
H       -0.892600000     -4.534700000     -3.201100000
H       -1.109500000     -2.825200000     -3.650500000
N       -3.791800000     -3.271400000      0.834300000
Si      -5.287100000     -3.507300000     -0.147300000
Si      -3.750000000     -3.260100000      2.662900000
H       -4.885300000     -3.452700000     -1.582300000
C       -6.558300000     -2.141300000      0.136200000
C       -6.014400000     -5.220700000      0.184300000
H       -3.014500000     -2.044700000      3.124600000
C       -3.025500000     -4.856500000      3.364300000
C       -5.513800000     -3.076000000      3.338500000
H       -6.088900000     -1.154000000      0.076100000
H       -7.073500000     -2.223700000      1.096800000
H       -7.315000000     -2.199800000     -0.656100000
H       -5.283400000     -6.003500000     -0.046300000
H       -6.890800000     -5.381000000     -0.455700000
H       -6.333100000     -5.350200000      1.223900000
H       -1.988500000     -4.989400000      3.049300000
H       -3.606300000     -5.726300000      3.035000000
H       -3.059200000     -4.831000000      4.460600000
H       -5.960900000     -2.111000000      3.081500000
H       -5.439900000     -3.116800000      4.433000000
H       -6.201800000     -3.871700000      3.034100000
122
INT2b, E = -2706.94619308 a.u.
Y       -0.823154000     -0.100811000     -0.777331000
N       -2.569554000      1.699598000     -0.108577000
C       -2.681785000      1.742857000      1.362019000
H       -3.317621000      0.905793000      1.665887000
H       -3.171480000      2.671492000      1.703317000
C       -1.340159000      1.619169000      2.070734000
H       -0.702331000      2.495118000      1.917125000
H       -1.509228000      1.477976000      3.146104000
O       -0.651913000      0.454456000      1.559724000
C        0.469965000      0.061165000      2.369954000
H        0.931402000     -0.789133000      1.869734000
H        0.119013000     -0.224770000      3.368149000
H        1.186465000      0.887303000      2.448079000
O       -0.049467000      1.594927000     -1.877345000
C        0.280222000      2.748322000     -1.276330000
C       -0.720091000      3.451636000     -0.557773000
C       -2.159854000      3.015575000     -0.699450000
H       -2.821719000      3.798429000     -0.294444000
H       -2.376730000      2.930318000     -1.769916000
C        1.593207000      3.307795000     -1.352650000
C        1.837560000      4.480248000     -0.630366000
H        2.834143000      4.903500000     -0.672002000
C        0.874560000      5.163361000      0.134921000
C       -0.414269000      4.630926000      0.133212000
H       -1.220986000      5.138774000      0.654914000
C        2.692117000      2.667309000     -2.227566000
C        3.072951000      1.272154000     -1.679280000
H        3.462614000      1.355573000     -0.655599000
H        3.858230000      0.821574000     -2.299836000
H        2.219346000      0.592648000     -1.668320000
C        3.982545000      3.512279000     -2.263928000
H        4.450156000      3.602809000     -1.276126000
H        3.802767000      4.521213000     -2.652899000
H        4.710130000      3.028356000     -2.925412000
C        1.257928000      6.452845000      0.883247000
C        0.075157000      7.040068000      1.677753000
H        0.395589000      7.946101000      2.204889000
H       -0.300990000      6.335932000      2.429736000
H       -0.758893000      7.318094000      1.023199000
C        1.729659000      7.523221000     -0.130458000
H        2.010700000      8.448766000      0.388005000
H        0.933078000      7.761195000     -0.844655000
H        2.599685000      7.184894000     -0.703038000
O       -2.640411000     -1.121212000     -1.275002000
C       -3.848832000     -1.193854000     -0.699410000
C       -4.494485000      0.013524000     -0.324223000
C       -3.891271000      1.332994000     -0.730467000
H       -3.711718000      1.329672000     -1.811949000
H       -4.611579000      2.140755000     -0.522345000
C       -4.509698000     -2.431015000     -0.458425000
C       -5.752814000     -2.389580000      0.191120000
H       -6.250800000     -3.329646000      0.382924000
C       -6.392765000     -1.211953000      0.602202000
C       -5.733968000     -0.012169000      0.317468000
H       -6.194638000      0.938523000      0.580021000
C       -3.888883000     -3.775661000     -0.893220000
C       -4.821715000     -4.973344000     -0.616161000
H       -4.340902000     -5.891842000     -0.971813000
H       -5.780284000     -4.879177000     -1.139690000
H       -5.025264000     -5.105196000      0.453105000
C       -2.576689000     -4.029094000     -0.112620000
H       -2.143909000     -4.995397000     -0.401750000
H       -2.769755000     -4.057304000      0.967549000
H       -1.832108000     -3.257168000     -0.313145000
C       -7.759373000     -1.199205000      1.312457000
C       -8.785966000     -0.428512000      0.447881000
H       -8.472241000      0.605856000      0.270348000
H       -9.764930000     -0.399825000      0.943211000
H       -8.912121000     -0.910186000     -0.528505000
C       -7.625128000     -0.499162000      2.686069000
H       -7.274194000      0.533648000      2.583356000
H       -6.913368000     -1.032102000      3.327684000
H       -8.593114000     -0.471345000      3.202285000
C       -8.311162000     -2.617197000      1.554793000
H       -8.470844000     -3.159123000      0.615690000
H       -7.640439000     -3.214117000      2.183421000
H       -9.278077000     -2.555534000      2.067620000
C       -3.603634000     -3.761973000     -2.415231000
H       -4.536735000     -3.643653000     -2.979864000
H       -2.931409000     -2.946151000     -2.686145000
H       -3.144237000     -4.710871000     -2.721051000
C        2.188546000      2.536421000     -3.686473000
H        1.282773000      1.930058000     -3.739521000
H        1.969106000      3.525345000     -4.107364000
H        2.961141000      2.069322000     -4.310430000
C        2.403324000      6.159584000      1.881423000
H        2.092635000      5.417068000      2.626386000
H        3.294386000      5.772399000      1.376245000
H        2.693671000      7.073868000      2.414400000
C        1.756411000     -2.397599000     -0.938898000
C        2.844313000     -2.221810000      0.141578000
H        2.212319000     -2.153968000     -1.909948000
H        2.983663000     -1.147227000      0.311435000
H        2.484677000     -2.639720000      1.091647000
O        0.708316000     -1.495291000     -0.683165000
C        4.194000000     -2.842811000     -0.202962000
O        4.339285000     -3.510516000     -1.228248000
C        1.232788000     -3.834657000     -1.002115000
H        0.458825000     -3.917026000     -1.772684000
H        2.042497000     -4.530139000     -1.240261000
H        0.783115000     -4.118048000     -0.041609000
N        5.293842000     -2.639282000      0.627347000
Si       5.290195000     -1.706602000      2.162095000
Si       6.767055000     -3.369398000     -0.176830000
H        3.867177000     -1.610812000      2.613133000
C        5.941637000      0.047765000      1.901929000
C        6.222582000     -2.601030000      3.540874000
H        6.904096000     -2.767914000     -1.535437000
C        6.711175000     -5.254853000     -0.207446000
C        8.326659000     -2.855778000      0.778557000
H        5.360649000      0.567265000      1.131601000
H        6.991726000      0.053593000      1.590675000
H        5.863465000      0.623827000      2.832271000
H        5.941170000     -3.658794000      3.586153000
H        5.944863000     -2.142436000      4.498095000
H        7.309210000     -2.535678000      3.444223000
H        5.867068000     -5.610978000     -0.800888000
H        6.624715000     -5.658455000      0.808444000
H        7.638259000     -5.647631000     -0.643031000
H        8.398932000     -1.777671000      0.957793000
H        9.185743000     -3.133193000      0.154090000
H        8.439892000     -3.378097000      1.733391000
122
INT3b, E = -2706.94784155 a.u.
Y        0.533995000      0.061953000      0.008605000
N        3.029663000      0.345035000     -0.610377000
C        3.827397000      0.509339000      0.621959000
H        3.730169000      1.553783000      0.933149000
H        4.898230000      0.316689000      0.437170000
C        3.369252000     -0.382789000      1.768355000
H        3.583158000     -1.440094000      1.587434000
H        3.866712000     -0.066995000      2.694819000
O        1.942903000     -0.224899000      1.939156000
C        1.450449000     -0.850035000      3.139391000
H        0.370341000     -0.710766000      3.142363000
H        1.902776000     -0.369634000      4.014503000
H        1.692421000     -1.919168000      3.130622000
O        0.831633000     -1.799645000     -1.042604000
C        1.822433000     -2.669430000     -0.795366000
C        3.164827000     -2.219610000     -0.878307000
C        3.448228000     -0.841817000     -1.427521000
H        4.525450000     -0.750158000     -1.642995000
H        2.916048000     -0.737321000     -2.379805000
C        1.574557000     -4.036127000     -0.461657000
C        2.679675000     -4.839616000     -0.163264000
H        2.497524000     -5.873863000      0.102962000
C        4.016600000     -4.403053000     -0.197059000
C        4.229555000     -3.079389000     -0.580597000
H        5.239128000     -2.688235000     -0.671848000
C        0.143199000     -4.614378000     -0.449862000
C       -0.702170000     -3.937239000      0.655400000
H       -0.255909000     -4.109020000      1.643756000
H       -1.714126000     -4.363275000      0.670443000
H       -0.792902000     -2.861148000      0.498438000
C        0.124689000     -6.132206000     -0.171636000
H        0.519075000     -6.378374000      0.821484000
H        0.696455000     -6.695304000     -0.918353000
H       -0.909974000     -6.491603000     -0.208972000
C        5.156110000     -5.378542000      0.150016000
C        6.541377000     -4.708528000      0.071326000
H        7.319792000     -5.432496000      0.338382000
H        6.625129000     -3.863037000      0.764607000
H        6.762642000     -4.345120000     -0.938815000
C        5.144026000     -6.568942000     -0.839089000
H        5.948953000     -7.275895000     -0.601350000
H        5.287993000     -6.221842000     -1.868680000
H        4.197038000     -7.117616000     -0.802224000
O        0.444787000      1.952426000     -1.015379000
C        1.234159000      3.013056000     -0.783465000
C        2.638836000      2.853400000     -0.923474000
C        3.172407000      1.561396000     -1.485779000
H        2.631668000      1.323673000     -2.408151000
H        4.235616000      1.683410000     -1.749332000
C        0.719895000      4.289384000     -0.418723000
C        1.644354000      5.309809000     -0.148521000
H        1.254819000      6.274852000      0.143899000
C        3.036051000      5.162815000     -0.238407000
C        3.506587000      3.911611000     -0.648526000
H        4.574578000      3.745955000     -0.778763000
C       -0.799153000      4.552244000     -0.331172000
C       -1.124412000      6.031800000     -0.036992000
H       -2.212330000      6.163840000     -0.025745000
H       -0.717974000      6.703096000     -0.802430000
H       -0.747018000      6.355301000      0.940207000
C       -1.422828000      3.712151000      0.809462000
H       -2.497748000      3.920193000      0.889609000
H       -0.962035000      3.964738000      1.772973000
H       -1.300209000      2.640983000      0.638969000
C        4.024936000      6.302831000      0.069108000
C        4.844721000      6.637104000     -1.200535000
H        5.408367000      5.769400000     -1.560223000
H        5.563655000      7.440572000     -0.995536000
H        4.187452000      6.967360000     -2.013093000
C        4.991252000      5.862911000      1.195129000
H        5.564472000      4.972183000      0.914936000
H        4.440026000      5.630945000      2.114143000
H        5.709065000      6.661467000      1.421854000
C        3.315336000      7.590101000      0.530418000
H        2.644556000      7.985720000     -0.240648000
H        2.728904000      7.427760000      1.442071000
H        4.059582000      8.364787000      0.748783000
C       -1.475034000      4.195277000     -1.678324000
H       -1.088042000      4.831754000     -2.483729000
H       -1.295761000      3.152889000     -1.947562000
H       -2.558169000      4.361063000     -1.611014000
C       -0.523241000     -4.392764000     -1.830307000
H       -0.564810000     -3.332161000     -2.084089000
H        0.036301000     -4.915595000     -2.615760000
H       -1.545240000     -4.792942000     -1.822662000
C        4.965820000     -5.912813000      1.589774000
H        4.989759000     -5.092852000      2.317763000
H        4.010277000     -6.434627000      1.707129000
H        5.764973000     -6.619080000      1.848131000
C       -2.499308000      0.000665000      1.672867000
C       -3.534894000     -0.516756000      0.651651000
H       -2.730777000      1.055940000      1.878859000
H       -3.271089000     -0.111954000     -0.333777000
H       -3.443517000     -1.606585000      0.561831000
O       -1.218971000     -0.091057000      1.101139000
C       -4.979173000     -0.143693000      0.969186000
O       -5.269014000      0.409527000      2.032680000
C       -2.562960000     -0.767684000      2.996929000
H       -1.844372000     -0.348343000      3.711946000
H       -3.561435000     -0.694219000      3.435780000
H       -2.314648000     -1.824853000      2.836767000
N       -5.987092000     -0.393146000      0.042588000
Si      -5.781638000     -1.284413000     -1.506960000
Si      -7.533389000      0.379208000      0.636833000
H       -4.529788000     -2.088756000     -1.381212000
C       -5.588315000     -0.100664000     -2.966231000
C       -7.188105000     -2.515286000     -1.791007000
H       -7.255011000      1.815800000      0.929109000
C       -8.268753000     -0.535019000      2.114707000
C       -8.820471000      0.381409000     -0.759667000
H       -4.750664000      0.586514000     -2.802755000
H       -6.489845000      0.499008000     -3.131242000
H       -5.385944000     -0.665697000     -3.884381000
H       -7.424842000     -3.064351000     -0.873074000
H       -6.858032000     -3.247002000     -2.538751000
H       -8.104881000     -2.050910000     -2.163395000
H       -7.579117000     -0.516625000      2.961069000
H       -8.487760000     -1.578888000      1.860090000
H       -9.210583000     -0.061710000      2.418598000
H       -8.435749000      0.786073000     -1.702125000
H       -9.636432000      1.041727000     -0.438519000
H       -9.257983000     -0.602263000     -0.954041000
112
INT1c, E = -2106.10749557 a.u.
Y       -0.240175000      0.453878000     -0.628371000
N       -0.700641000     -2.050161000     -0.170312000
C       -0.567423000     -2.288263000      1.280388000
H        0.503080000     -2.319884000      1.507159000
H       -0.995214000     -3.264184000      1.569526000
C       -1.219506000     -1.205420000      2.129073000
H       -2.311226000     -1.222067000      2.057000000
H       -0.926495000     -1.340102000      3.178533000
O       -0.746987000      0.083650000      1.686607000
C       -1.192886000      1.164870000      2.537215000
H       -0.709478000      2.071368000      2.177512000
H       -0.873301000      0.966028000      3.565834000
H       -2.285336000      1.241870000      2.489096000
O       -2.177960000      0.257192000     -1.560882000
C       -3.268894000     -0.211137000     -0.935663000
C       -3.226939000     -1.513884000     -0.378139000
C       -2.056605000     -2.412030000     -0.701407000
H       -2.287802000     -3.441497000     -0.382302000
H       -1.941647000     -2.429489000     -1.790961000
C       -4.477080000      0.543985000     -0.827419000
C       -5.529803000     -0.022982000     -0.101726000
H       -6.445100000      0.548305000     -0.004850000
C       -5.492146000     -1.293410000      0.500715000
C       -4.321340000     -2.030464000      0.326523000
H       -4.241549000     -3.039312000      0.722252000
C       -4.632934000      1.919829000     -1.510186000
C       -3.667144000      2.948014000     -0.875257000
H       -3.879521000      3.069479000      0.194875000
H       -3.793794000      3.929026000     -1.352248000
H       -2.623925000      2.649378000     -0.988901000
C       -6.061043000      2.488037000     -1.369957000
H       -6.331510000      2.684565000     -0.325625000
H       -6.814954000      1.819036000     -1.800879000
H       -6.121627000      3.441831000     -1.906466000
C       -6.719643000     -1.820270000      1.266102000
C       -6.473534000     -3.214638000      1.873654000
H       -7.365179000     -3.545665000      2.418557000
H       -5.636785000     -3.207508000      2.582472000
H       -6.261856000     -3.964572000      1.102819000
C       -7.927003000     -1.924573000      0.302940000
H       -8.813969000     -2.292800000      0.834122000
H       -7.711355000     -2.615781000     -0.520006000
H       -8.180580000     -0.953927000     -0.136297000
O        1.546345000     -0.417073000     -1.464724000
C        2.345938000     -1.410379000     -1.051408000
C        1.756335000     -2.640726000     -0.656464000
C        0.294445000     -2.879628000     -0.933044000
H        0.098071000     -2.666997000     -1.990149000
H        0.063058000     -3.944532000     -0.766585000
C        3.763237000     -1.286716000     -1.009972000
C        4.499166000     -2.363195000     -0.491879000
H        5.574352000     -2.261256000     -0.445755000
C        3.932544000     -3.562152000     -0.038271000
C        2.543594000     -3.676802000     -0.152199000
H        2.048140000     -4.601745000      0.137544000
C        4.475454000     -0.023666000     -1.538561000
C        6.012340000     -0.138893000     -1.471990000
H        6.460537000      0.773367000     -1.882932000
H        6.387998000     -0.983276000     -2.061160000
H        6.376790000     -0.248570000     -0.443737000
C        4.069488000      1.207831000     -0.696555000
H        4.590811000      2.103212000     -1.062712000
H        4.338749000      1.066205000      0.357664000
H        2.995131000      1.387075000     -0.757472000
C        4.763510000     -4.723633000      0.538184000
C        4.555740000     -5.992925000     -0.322414000
H        3.504665000     -6.300380000     -0.347618000
H        5.137913000     -6.831769000      0.080068000
H        4.877110000     -5.820581000     -1.356062000
C        4.307847000     -5.013301000      1.988508000
H        3.246321000     -5.280563000      2.032997000
H        4.458939000     -4.135081000      2.627207000
H        4.879989000     -5.846932000      2.415385000
C        6.272098000     -4.411738000      0.566701000
H        6.669977000     -4.231696000     -0.438581000
H        6.496582000     -3.535214000      1.185283000
H        6.817691000     -5.263318000      0.989617000
C        4.093881000      0.210314000     -3.021286000
H        4.424218000     -0.632153000     -3.641001000
H        3.014142000      0.321351000     -3.138404000
H        4.583245000      1.117468000     -3.399885000
C       -4.339565000      1.788213000     -3.025149000
H       -3.330642000      1.411713000     -3.202308000
H       -5.053208000      1.101142000     -3.496425000
H       -4.441068000      2.765382000     -3.514923000
C       -7.074363000     -0.853165000      2.420799000
H       -6.243595000     -0.771895000      3.131944000
H       -7.299326000      0.153877000      2.054274000
H       -7.955265000     -1.212946000      2.967349000
C        0.286517000      3.867578000     -0.332189000
C        1.713002000      4.183968000      0.157168000
H       -0.416062000      4.280723000      0.410798000
H        2.429221000      3.678857000     -0.502340000
H        1.906562000      5.261201000      0.061919000
O        0.074811000      2.495422000     -0.451468000
C        1.976842000      3.772139000      1.597232000
O        1.136965000      3.281165000      2.322807000
C        0.031344000      4.566334000     -1.675991000
H       -0.979383000      4.335795000     -2.025845000
H        0.127509000      5.656389000     -1.590699000
H        0.742304000      4.212268000     -2.433375000
O        3.219077000      3.951369000      2.111650000
C        4.278493000      4.685044000      1.444391000
H        4.175092000      4.570744000      0.361096000
C        4.186394000      6.160598000      1.829732000
C        5.583415000      4.038476000      1.895522000
H        3.234876000      6.600551000      1.512648000
H        4.268891000      6.272533000      2.916030000
H        4.996586000      6.728522000      1.358727000
H        5.610786000      2.983625000      1.607462000
H        6.437061000      4.547920000      1.435107000
H        5.685020000      4.103544000      2.984038000
117
6a, E = -2360.91359701 a.u.
Y        0.026581000      0.590121000      0.299385000
N       -0.451222000     -1.804681000     -0.690120000
C       -0.727761000     -2.763278000      0.399828000
C        0.102277000     -2.522464000      1.656085000
O       -0.017321000     -1.140619000      2.042406000
C        0.454547000     -0.886074000      3.374591000
H       -0.567232000     -3.804346000      0.071592000
H       -1.783932000     -2.659750000      0.661587000
H        1.160735000     -2.759217000      1.511258000
H       -0.295066000     -3.149928000      2.466079000
H       -0.191230000     -1.400328000      4.097089000
H        0.412379000      0.194414000      3.512120000
H        1.487642000     -1.239044000      3.482684000
C        0.707338000     -2.215978000     -1.545567000
C        2.060016000     -2.341126000     -0.891160000
C        2.689966000     -1.178202000     -0.374337000
O        2.004208000     -0.036073000     -0.356959000
C        2.719026000     -3.570262000     -0.884751000
C        4.017647000     -3.710458000     -0.382165000
C        4.633713000     -2.544470000      0.095027000
C        4.025947000     -1.279863000      0.109413000
H        2.199269000     -4.433267000     -1.297280000
H        5.644011000     -2.622099000      0.472303000
C       -1.634280000     -1.674958000     -1.612536000
C       -2.968672000     -1.369019000     -0.982231000
C       -3.148917000     -0.151325000     -0.282846000
O       -2.101327000      0.648800000     -0.105434000
C       -4.036688000     -2.256371000     -1.162466000
C       -5.313797000     -1.974288000     -0.678966000
C       -5.475754000     -0.748970000     -0.007159000
C       -4.450368000      0.175921000      0.207282000
H       -3.844887000     -3.177648000     -1.705207000
H       -6.464232000     -0.509088000      0.366928000
H        0.765905000     -1.461569000     -2.341715000
H        0.455867000     -3.174543000     -2.030051000
H       -1.724419000     -2.603116000     -2.200595000
H       -1.365206000     -0.878317000     -2.320537000
C        4.785144000     -0.037735000      0.622950000
C        4.708699000     -5.087128000     -0.389624000
C       -4.711531000      1.505110000      0.945996000
C       -6.514735000     -2.921432000     -0.857287000
C       -0.208354000      4.118214000      1.006097000
C        0.611964000      3.277201000      2.030973000
O        0.327893000      1.923425000      1.935858000
C        0.048388000      3.813378000     -0.454017000
O        0.224563000      2.647543000     -0.855805000
H        1.684558000      3.461564000      1.817822000
H       -0.064824000      5.190801000      1.179520000
H       -1.274606000      3.904771000      1.182717000
C        0.330210000      3.796377000      3.448374000
H        0.914044000      3.213198000      4.168252000
H        0.598322000      4.854610000      3.562231000
H       -0.731694000      3.672242000      3.692907000
C        4.822132000     -5.604809000     -1.843825000
H        5.307529000     -6.589060000     -1.867404000
H        3.839000000     -5.706763000     -2.315746000
H        5.416033000     -4.917297000     -2.457011000
C        3.875691000     -6.092520000      0.441541000
H        4.347764000     -7.083384000      0.438706000
H        3.789893000     -5.760731000      1.483140000
H        2.861814000     -6.206601000      0.042444000
C        6.127619000     -5.038086000      0.208981000
H        6.573911000     -6.039276000      0.186159000
H        6.786406000     -4.370284000     -0.357741000
H        6.118572000     -4.702985000      1.252541000
C       -6.134775000     -4.208519000     -1.614678000
H       -7.015398000     -4.853682000     -1.715519000
H       -5.765397000     -3.993251000     -2.623999000
H       -5.364645000     -4.780524000     -1.083978000
C       -7.069359000     -3.330745000      0.528196000
H       -7.931808000     -4.000514000      0.416543000
H       -6.305546000     -3.854748000      1.114870000
H       -7.395775000     -2.461188000      1.108295000
C       -7.628638000     -2.207040000     -1.659697000
H       -8.495865000     -2.867159000     -1.789913000
H       -7.973752000     -1.299119000     -1.153870000
H       -7.268047000     -1.917745000     -2.653627000
C        4.838449000      1.039051000     -0.488197000
H        5.357151000      1.935511000     -0.122545000
H        5.388621000      0.664939000     -1.360487000
H        3.833037000      1.317938000     -0.809139000
C        6.241644000     -0.358117000      1.018467000
H        6.737437000      0.562738000      1.347454000
H        6.298897000     -1.074220000      1.846695000
H        6.817663000     -0.760093000      0.176911000
C        4.086687000      0.540875000      1.878249000
H        4.636448000      1.417910000      2.245985000
H        3.059515000      0.845612000      1.668517000
H        4.070729000     -0.202076000      2.686321000
C       -6.190259000      1.676912000      1.350836000
H       -6.316474000      2.642588000      1.854545000
H       -6.860076000      1.668381000      0.482957000
H       -6.521806000      0.898530000      2.048146000
C       -4.346729000      2.696647000      0.025926000
H       -4.502744000      3.646501000      0.555391000
H       -3.305166000      2.636614000     -0.296135000
H       -4.983575000      2.702966000     -0.867371000
C       -3.869890000      1.566356000      2.243841000
H       -4.064618000      2.506135000      2.778511000
H       -4.136430000      0.739811000      2.914543000
H       -2.801227000      1.505288000      2.031384000
C        0.091874000      4.932833000     -1.427091000
H       -0.502674000      5.785514000     -1.082427000
Si       1.892387000      5.593463000     -1.778729000
C        1.671274000      7.072743000     -2.941618000
C        2.883318000      4.216852000     -2.606534000
C        2.703968000      6.143858000     -0.159584000
H        1.166437000      6.781005000     -3.869619000
H        1.082641000      7.869761000     -2.472919000
H        2.646445000      7.494841000     -3.212692000
H        2.418394000      3.906727000     -3.549437000
H        3.901824000      4.556491000     -2.829871000
H        2.955881000      3.332683000     -1.964658000
H        2.828923000      5.305758000      0.535508000
H        3.699472000      6.558560000     -0.358479000
H        2.117583000      6.919825000      0.346193000
H       -0.280247000      4.589113000     -2.398289000
122
6b, E = -2706.9801596 a.u.
Y        0.021238000      0.342410000      0.480229000
N       -0.326066000     -2.006899000     -0.679132000
C       -0.540814000     -3.054255000      0.340701000
C        0.278332000     -2.857439000      1.612017000
O        0.090994000     -1.513495000      2.092393000
C        0.549616000     -1.328292000      3.440602000
H       -0.322092000     -4.058533000     -0.060465000
H       -1.599981000     -3.030317000      0.609319000
H        1.346748000     -3.031893000      1.454233000
H       -0.086834000     -3.557895000      2.376185000
H       -0.066414000     -1.926536000      4.123449000
H        0.449124000     -0.264021000      3.654053000
H        1.600638000     -1.630326000      3.526442000
C        0.849812000     -2.287892000     -1.563153000
C        2.205423000     -2.387822000     -0.911315000
C        2.769104000     -1.231812000     -0.308253000
O        2.030409000     -0.125002000     -0.239675000
C        2.923015000     -3.582036000     -0.975440000
C        4.217437000     -3.694770000     -0.455859000
C        4.763815000     -2.538115000      0.118864000
C        4.095816000     -1.307243000      0.207169000
H        2.451433000     -4.438878000     -1.453628000
H        5.766974000     -2.595175000      0.517742000
C       -1.520892000     -1.879854000     -1.585628000
C       -2.866076000     -1.702039000     -0.929700000
C       -3.111796000     -0.554222000     -0.137618000
O       -2.112288000      0.290932000      0.094931000
C       -3.881063000     -2.635691000     -1.172918000
C       -5.167607000     -2.469299000     -0.662005000
C       -5.396047000     -1.310721000      0.102680000
C       -4.426106000     -0.344520000      0.382743000
H       -3.639813000     -3.500269000     -1.784932000
H       -6.393772000     -1.160654000      0.498312000
H        0.864536000     -1.473033000     -2.299422000
H        0.650541000     -3.219793000     -2.118875000
H       -1.560731000     -2.765494000     -2.241213000
H       -1.304445000     -1.018197000     -2.233326000
C        4.780311000     -0.078607000      0.844994000
C        4.978045000     -5.031354000     -0.545381000
C       -4.761655000      0.906854000      1.221127000
C       -6.312853000     -3.468771000     -0.905741000
C       -0.278458000      3.798109000      1.354895000
C        0.487913000      2.931596000      2.410465000
O        0.308204000      1.574510000      2.195401000
C        0.193564000      3.595241000     -0.065915000
O        0.164713000      2.432983000     -0.561652000
H        1.561258000      3.195527000      2.329568000
H       -0.239672000      4.849880000      1.638538000
H       -1.329665000      3.479944000      1.379956000
C        0.016426000      3.331392000      3.815821000
H        0.550157000      2.730312000      4.559497000
H        0.205300000      4.391621000      4.027653000
H       -1.056700000      3.133520000      3.926366000
C        5.144272000     -5.436989000     -2.029735000
H        5.679938000     -6.391502000     -2.112479000
H        4.176244000     -5.553508000     -2.528769000
H        5.712961000     -4.678389000     -2.579707000
C        4.183214000     -6.134460000      0.194115000
H        4.705406000     -7.097768000      0.130247000
H        4.062981000     -5.883583000      1.254769000
H        3.183535000     -6.269923000     -0.233083000
C        6.381307000     -4.954529000      0.086155000
H        6.879710000     -5.927365000      0.000712000
H        7.014184000     -4.213964000     -0.415999000
H        6.335933000     -4.697964000      1.150845000
C       -5.863869000     -4.676761000     -1.750756000
H       -6.705694000     -5.364644000     -1.892373000
H       -5.515590000     -4.372877000     -2.744763000
H       -5.057430000     -5.236805000     -1.262922000
C       -6.837309000     -4.004468000      0.448297000
H       -7.663219000     -4.710261000      0.291735000
H       -6.043051000     -4.526005000      0.995342000
H       -7.207292000     -3.197167000      1.089240000
C       -7.469196000     -2.764561000     -1.655314000
H       -8.298201000     -3.462171000     -1.831174000
H       -7.862492000     -1.915612000     -1.086259000
H       -7.130007000     -2.385851000     -2.626473000
C        4.808360000      1.094055000     -0.164836000
H        5.286349000      1.972674000      0.289260000
H        5.386046000      0.820988000     -1.056791000
H        3.798328000      1.363494000     -0.476448000
C        6.240783000     -0.363423000      1.254369000
H        6.682690000      0.548998000      1.671683000
H        6.312962000     -1.142196000      2.022687000
H        6.856238000     -0.666782000      0.399412000
C        4.022528000      0.352988000      2.124346000
H        4.517788000      1.218903000      2.584582000
H        2.986817000      0.627483000      1.914608000
H        4.024246000     -0.459143000      2.863094000
C       -6.244162000      0.953283000      1.645619000
H       -6.426488000      1.868915000      2.220543000
H       -6.921421000      0.965336000      0.783597000
H       -6.517238000      0.105707000      2.285134000
C       -4.480033000      2.184671000      0.392294000
H       -4.690722000      3.080185000      0.992577000
H       -3.439093000      2.215609000      0.064173000
H       -5.123091000      2.217755000     -0.496053000
C       -3.913661000      0.924468000      2.516251000
H       -4.161573000      1.808294000      3.119573000
H       -4.121947000      0.035598000      3.125027000
H       -2.845510000      0.947654000      2.294660000
N        0.613265000      4.607511000     -0.867216000
Si       0.952659000      6.336082000     -0.419733000
Si       0.856204000      4.078176000     -2.616425000
H        0.948867000      6.426604000      1.069892000
C       -0.396079000      7.446400000     -1.125185000
C        2.677810000      6.805703000     -1.016347000
H        1.139317000      5.402890000     -3.264427000
C       -0.742612000      3.424712000     -3.368324000
C        2.357354000      2.970731000     -2.849436000
H       -1.380875000      7.158294000     -0.741360000
H       -0.427075000      7.397127000     -2.218821000
H       -0.213642000      8.489071000     -0.838663000
H        3.425517000      6.101969000     -0.634282000
H        2.928933000      7.801089000     -0.629771000
H        2.756140000      6.837015000     -2.106775000
H       -1.583829000      4.084328000     -3.128111000
H       -0.980990000      2.419369000     -3.013462000
H       -0.640981000      3.398451000     -4.460271000
H        3.251702000      3.428058000     -2.412749000
H        2.543114000      2.831977000     -3.921945000
H        2.212085000      1.991004000     -2.386380000
112
6c, E = -2106.13653465 a.u.
Y        0.018274000      0.874915000      0.243363000
N       -0.099762000     -1.598479000     -0.661214000
C       -0.221932000     -2.549324000      0.462793000
C        0.579114000     -2.149309000      1.696859000
O        0.277968000     -0.781604000      2.031705000
C        0.720125000     -0.414908000      3.348481000
H        0.084543000     -3.566585000      0.165089000
H       -1.279125000     -2.590937000      0.737638000
H        1.658433000     -2.248239000      1.547343000
H        0.276391000     -2.790900000      2.536036000
H        0.165169000     -0.994708000      4.096229000
H        0.517897000      0.651094000      3.451900000
H        1.795264000     -0.606666000      3.452217000
C        1.100648000     -1.864134000     -1.517187000
C        2.461934000     -1.741005000     -0.879929000
C        2.904958000     -0.466015000     -0.438954000
O        2.046740000      0.553105000     -0.473776000
C        3.304355000     -2.850554000     -0.812628000
C        4.611209000     -2.756499000     -0.320744000
C        5.041347000     -1.481846000      0.075696000
C        4.244870000     -0.327834000      0.024669000
H        2.922668000     -3.807102000     -1.165830000
H        6.054414000     -1.379835000      0.439572000
C       -1.297046000     -1.678328000     -1.570996000
C       -2.656175000     -1.549029000     -0.932920000
C       -3.011299000     -0.343564000     -0.280950000
O       -2.092775000      0.610716000     -0.149773000
C       -3.580294000     -2.593525000     -1.060563000
C       -4.879552000     -2.486728000     -0.566108000
C       -5.218054000     -1.271366000      0.056106000
C       -4.343130000     -0.192922000      0.212835000
H       -3.257571000     -3.497681000     -1.569182000
H       -6.227443000     -1.167826000      0.436754000
H        1.031688000     -1.148990000     -2.347670000
H        0.998283000     -2.873071000     -1.951253000
H       -1.254500000     -2.630840000     -2.124535000
H       -1.154672000     -0.877473000     -2.310281000
C        4.806299000      1.047064000      0.446088000
C        5.506437000     -4.007871000     -0.251469000
C       -4.799887000      1.115999000      0.890615000
C       -5.923141000     -3.613123000     -0.674299000
C       -0.668790000      4.377009000      0.847179000
C        0.192715000      3.676065000      1.947494000
O        0.145855000      2.296851000      1.824869000
C       -0.212447000      4.061798000     -0.551298000
O       -0.029536000      2.916325000     -0.987878000
H        1.232184000      4.039614000      1.825372000
H       -0.676197000      5.462430000      0.979141000
H       -1.698005000      4.006857000      0.948339000
C       -0.298326000      4.127625000      3.329461000
H        0.309611000      3.645937000      4.102488000
H       -0.223181000      5.214829000      3.457644000
H       -1.341451000      3.824122000      3.478983000
C        5.687710000     -4.598110000     -1.670753000
H        6.315633000     -5.497766000     -1.639252000
H        4.728431000     -4.877584000     -2.119788000
H        6.167129000     -3.871072000     -2.336346000
C        4.844385000     -5.070872000      0.658023000
H        5.461501000     -5.977112000      0.708565000
H        4.719998000     -4.688059000      1.678034000
H        3.855485000     -5.362479000      0.287502000
C        6.905296000     -3.702148000      0.317778000
H        7.500106000     -4.622417000      0.353965000
H        7.449496000     -2.981499000     -0.303222000
H        6.852794000     -3.302558000      1.337202000
C       -5.369476000     -4.854166000     -1.400421000
H       -6.142566000     -5.629679000     -1.453255000
H       -5.063150000     -4.622518000     -2.427151000
H       -4.507795000     -5.282737000     -0.875285000
C       -6.368757000     -4.048180000      0.742279000
H       -7.123592000     -4.842914000      0.683512000
H       -5.517439000     -4.429211000      1.318710000
H       -6.804544000     -3.215222000      1.304105000
C       -7.157023000     -3.112096000     -1.463056000
H       -7.912032000     -3.904723000     -1.543504000
H       -7.629538000     -2.251915000     -0.976944000
H       -6.874182000     -2.807058000     -2.477275000
C        4.672126000      2.047691000     -0.728290000
H        5.046179000      3.035850000     -0.428980000
H        5.262834000      1.711186000     -1.589318000
H        3.630489000      2.143446000     -1.040949000
C        6.301079000      0.984809000      0.823704000
H        6.650754000      1.991777000      1.080308000
H        6.483608000      0.344154000      1.694568000
H        6.920424000      0.621844000     -0.004724000
C        4.045003000      1.586084000      1.681985000
H        4.456628000      2.558222000      1.985328000
H        2.979951000      1.715382000      1.480751000
H        4.156222000      0.899930000      2.531643000
C       -6.288080000      1.082884000      1.295166000
H       -6.560237000      2.041711000      1.751854000
H       -6.946477000      0.930405000      0.432021000
H       -6.499616000      0.298387000      2.031177000
C       -4.616018000      2.304686000     -0.085005000
H       -4.918243000      3.243006000      0.399391000
H       -3.575842000      2.390582000     -0.405341000
H       -5.241108000      2.171469000     -0.976630000
C       -3.978830000      1.364071000      2.179948000
H       -4.308497000      2.292628000      2.665383000
H       -4.124853000      0.544199000      2.894439000
H       -2.912034000      1.447224000      1.965372000
O       -0.021000000      5.135338000     -1.302788000
C        0.414264000      4.966022000     -2.698810000
H       -0.026456000      4.033713000     -3.060298000
C        1.935121000      4.879637000     -2.735451000
C       -0.154603000      6.160728000     -3.449902000
H        2.383481000      5.788383000     -2.318737000
H        2.295723000      4.014437000     -2.172180000
H        2.272688000      4.774305000     -3.772511000
H        0.107793000      6.088380000     -4.510701000
H       -1.245406000      6.192810000     -3.366273000
H        0.252669000      7.098605000     -3.057219000
120
7a, E = -2379.97697893 a.u.
Y       -0.001839000      1.054450000     -0.071646000
N        0.194312000     -1.587344000      0.374824000
C        0.273363000     -2.372396000     -0.877916000
H       -0.733409000     -2.729507000     -1.110507000
H        0.920036000     -3.255450000     -0.762377000
C        0.784983000     -1.530823000     -2.046706000
H        1.818533000     -1.223962000     -1.898612000
H        0.721756000     -2.101193000     -2.982269000
O        0.022976000     -0.314494000     -2.181892000
C       -1.114414000     -0.431455000     -3.046787000
H       -1.549237000      0.563064000     -3.136161000
H       -1.861559000     -1.118455000     -2.634222000
H       -0.788294000     -0.776812000     -4.035403000
O        2.133650000      0.672695000     -0.008538000
C        3.063277000     -0.284005000     -0.011584000
C        2.745734000     -1.537107000      0.569030000
C        1.409786000     -1.734482000      1.237710000
H        1.394419000     -2.736592000      1.698375000
H        1.284997000     -1.010500000      2.056380000
C        4.351773000     -0.114588000     -0.609195000
C        5.228874000     -1.204007000     -0.578032000
H        6.206106000     -1.080352000     -1.029048000
C        4.933633000     -2.451681000     -0.002646000
C        3.668607000     -2.588685000      0.567162000
H        3.372051000     -3.525417000      1.030253000
C        4.774170000      1.216311000     -1.267032000
C        3.824940000      1.561383000     -2.440064000
H        3.862339000      0.779216000     -3.209078000
H        4.131725000      2.505164000     -2.909296000
H        2.792556000      1.666480000     -2.103892000
C        6.205974000      1.168525000     -1.840076000
H        6.312089000      0.416261000     -2.630623000
H        6.955242000      0.963055000     -1.066690000
H        6.448159000      2.142751000     -2.280290000
C        5.982987000     -3.578087000     -0.019225000
C        5.472970000     -4.859746000      0.666928000
H        6.250040000     -5.632298000      0.636086000
H        4.585335000     -5.264411000      0.166561000
H        5.221713000     -4.684628000      1.719430000
C        7.257389000     -3.113768000      0.726160000
H        8.017534000     -3.905406000      0.720936000
H        7.030236000     -2.866407000      1.769670000
H        7.699269000     -2.225338000      0.262529000
O       -2.071522000      0.409955000      0.175598000
C       -2.859393000     -0.667315000      0.118249000
C       -2.337770000     -1.919577000      0.543262000
C       -0.980986000     -1.997015000      1.201096000
H       -0.958529000     -1.353492000      2.090150000
H       -0.824797000     -3.027914000      1.562397000
C       -4.209986000     -0.609130000     -0.337335000
C       -4.924084000     -1.814337000     -0.425055000
H       -5.941287000     -1.770886000     -0.787576000
C       -4.408719000     -3.067093000     -0.066697000
C       -3.104154000     -3.081562000      0.435801000
H       -2.659406000     -4.018341000      0.766767000
C       -4.894663000      0.733012000     -0.682062000
C       -6.373191000      0.556087000     -1.087992000
H       -6.807282000      1.540056000     -1.299334000
H       -6.969790000      0.097895000     -0.290710000
H       -6.485391000     -0.051679000     -1.993564000
C       -4.179607000      1.434723000     -1.859841000
H       -4.683373000      2.380255000     -2.098409000
H       -4.207769000      0.807325000     -2.759886000
H       -3.139287000      1.654802000     -1.617576000
C       -5.211922000     -4.375720000     -0.183266000
C       -5.367129000     -5.018864000      1.215881000
H       -4.396039000     -5.245721000      1.669361000
H       -5.930659000     -5.958229000      1.149267000
H       -5.904049000     -4.347487000      1.896081000
C       -4.464634000     -5.360666000     -1.114121000
H       -3.462087000     -5.592610000     -0.738337000
H       -4.355080000     -4.938990000     -2.120272000
H       -5.015184000     -6.306169000     -1.200132000
C       -6.622089000     -4.152262000     -0.762723000
H       -7.224608000     -3.492867000     -0.127610000
H       -6.585868000     -3.717645000     -1.768343000
H       -7.148533000     -5.110995000     -0.836047000
C       -4.870842000      1.656663000      0.560563000
H       -5.406773000      1.191849000      1.397720000
H       -3.846623000      1.866174000      0.874268000
H       -5.363221000      2.611155000      0.334998000
C        4.737746000      2.346068000     -0.211864000
H        3.746133000      2.424737000      0.234159000
H        5.464105000      2.150165000      0.587233000
H        4.995984000      3.308559000     -0.673691000
C        6.349497000     -3.931283000     -1.480595000
H        5.469146000     -4.287662000     -2.028484000
H        6.748980000     -3.065716000     -2.019543000
H        7.110249000     -4.721912000     -1.507797000
C       -0.258127000      2.971512000     -1.548636000
H        0.735799000      3.120516000     -2.007538000
H       -0.870389000      2.517766000     -2.350482000
Si      -0.994408000      4.679133000     -1.273960000
C       -2.027831000      4.809729000      0.331349000
H       -2.857526000      4.092494000      0.316057000
H       -1.428964000      4.599582000      1.227116000
H       -2.457055000      5.813147000      0.448726000
C       -2.167457000      5.183107000     -2.695686000
H       -2.994693000      4.468255000     -2.790703000
H       -2.603974000      6.177327000     -2.535603000
H       -1.633874000      5.199849000     -3.654141000
C        0.373859000      6.010749000     -1.180753000
H        1.082281000      5.824988000     -0.364562000
H        0.948262000      6.035166000     -2.115156000
H       -0.053277000      7.009345000     -1.024992000
N       -0.245117000      1.756314000      2.465275000
C        0.738493000      2.233635000      3.272036000
C       -1.349240000      1.242629000      3.047839000
C        0.668643000      2.093341000      4.667270000
C        1.870263000      2.963955000      2.682922000
C       -1.507827000      1.124077000      4.425638000
H       -2.115433000      0.900331000      2.360921000
C       -0.462236000      1.535609000      5.252073000
H        1.490258000      2.456902000      5.276535000
H        2.809902000      2.905158000      3.228885000
C        1.776426000      3.739026000      1.596685000
H       -2.422029000      0.701933000      4.829488000
H       -0.532927000      1.438294000      6.331820000
H        0.843402000      3.867172000      1.057101000
H        2.635400000      4.281507000      1.216654000
133
7a-thf, E = -2612.29575328 a.u.
Y        0.031086000     -0.800671000     -0.024896000
N       -0.210341000      1.899795000      0.404120000
C       -0.306715000      2.710674000     -0.831844000
H        0.693103000      3.076681000     -1.077079000
H       -0.954438000      3.588739000     -0.686292000
C       -0.828409000      1.879776000     -1.997988000
H       -1.850294000      1.544596000     -1.825846000
H       -0.806301000      2.464793000     -2.927164000
O       -0.038493000      0.692629000     -2.158950000
C        1.081391000      0.850000000     -3.036883000
H        1.511785000     -0.140467000     -3.177491000
H        1.835954000      1.521842000     -2.612131000
H        0.738805000      1.236048000     -4.005411000
O       -2.112549000     -0.416605000      0.121830000
C       -3.055832000      0.532489000      0.105483000
C       -2.752141000      1.812163000      0.636456000
C       -1.410785000      2.077589000      1.272056000
H       -1.411495000      3.111392000      1.659534000
H       -1.254231000      1.420527000      2.131769000
C       -4.358578000      0.326596000     -0.452671000
C       -5.253705000      1.401583000     -0.442095000
H       -6.237661000      1.243963000     -0.866393000
C       -4.968253000      2.673544000      0.079423000
C       -3.693750000      2.847499000      0.614965000
H       -3.401045000      3.805040000      1.036036000
C       -4.785872000     -1.032444000     -1.043006000
C       -3.860492000     -1.420513000     -2.220134000
H       -3.913347000     -0.663322000     -3.012996000
H       -4.179143000     -2.377921000     -2.650738000
H       -2.821068000     -1.516858000     -1.904858000
C       -6.230231000     -1.024163000     -1.586473000
H       -6.360462000     -0.310654000     -2.408684000
H       -6.966227000     -0.791054000     -0.808146000
H       -6.470485000     -2.020088000     -1.976570000
C       -6.034178000      3.783499000      0.044870000
C       -5.531430000      5.093869000      0.680152000
H       -6.320560000      5.853656000      0.639330000
H       -4.659318000      5.494863000      0.150542000
H       -5.258160000      4.955945000      1.732718000
C       -7.289002000      3.325763000      0.826768000
H       -8.060855000      4.105854000      0.809029000
H       -7.040949000      3.115915000      1.873803000
H       -7.725359000      2.416462000      0.399953000
O        2.128373000     -0.086933000      0.196344000
C        2.860168000      1.028143000      0.078531000
C        2.306989000      2.263428000      0.517477000
C        0.975099000      2.294650000      1.220918000
H        0.983083000      1.617737000      2.081558000
H        0.814492000      3.311469000      1.619672000
C        4.188783000      1.049352000     -0.455872000
C        4.826445000      2.291440000     -0.601317000
H        5.820495000      2.297102000     -1.024870000
C        4.270362000      3.519264000     -0.224138000
C        3.001848000      3.463681000      0.357504000
H        2.523844000      4.376747000      0.707677000
C        4.966237000     -0.243350000     -0.789713000
C        6.364554000      0.024970000     -1.387807000
H        6.851799000     -0.934254000     -1.599517000
H        7.015550000      0.576091000     -0.700071000
H        6.310424000      0.580580000     -2.331223000
C        4.210576000     -1.111855000     -1.820534000
H        4.755317000     -2.047202000     -2.004548000
H        4.130232000     -0.582810000     -2.778325000
H        3.203449000     -1.355712000     -1.486263000
C        4.992935000      4.867158000     -0.398618000
C        5.196914000      5.531129000      0.984509000
H        4.243522000      5.710684000      1.493384000
H        5.704818000      6.498237000      0.878670000
H        5.807655000      4.895279000      1.635886000
C        4.139723000      5.802849000     -1.288415000
H        3.150848000      5.985199000     -0.853741000
H        3.992302000      5.367540000     -2.283869000
H        4.633164000      6.775281000     -1.412661000
C        6.375463000      4.712596000     -1.061038000
H        7.050256000      4.094220000     -0.458016000
H        6.301845000      4.264059000     -2.058471000
H        6.844001000      5.697043000     -1.174962000
C        5.187854000     -1.021762000      0.530997000
H        5.856837000     -0.459707000      1.193761000
H        4.248467000     -1.178698000      1.063279000
H        5.652673000     -1.997765000      0.334289000
C       -4.721203000     -2.104829000      0.068224000
H       -3.729790000     -2.126364000      0.520487000
H       -5.456719000     -1.888609000      0.853679000
H       -4.945726000     -3.098818000     -0.341082000
C       -6.430415000      4.083186000     -1.420721000
H       -5.564577000      4.433644000     -1.994885000
H       -6.825727000      3.194610000     -1.924159000
H       -7.203138000      4.861647000     -1.460839000
C        0.198051000     -2.335573000     -1.940266000
H       -0.375799000     -1.742872000     -2.676599000
H        1.259221000     -2.102613000     -2.171352000
Si       0.025289000     -4.099470000     -2.550254000
C        1.024688000     -5.373236000     -1.536244000
H        2.076462000     -5.074262000     -1.444482000
H        0.621977000     -5.494717000     -0.524969000
H        1.002288000     -6.355596000     -2.024967000
C        0.670250000     -4.253824000     -4.348729000
H        1.728969000     -3.969790000     -4.411185000
H        0.576313000     -5.276980000     -4.736081000
H        0.112713000     -3.590305000     -5.022366000
C       -1.783930000     -4.709307000     -2.603296000
H       -2.237704000     -4.763783000     -1.607190000
H       -2.403627000     -4.042813000     -3.214590000
H       -1.838358000     -5.712044000     -3.046290000
N        0.972152000     -3.184330000      1.219243000
C        0.450129000     -4.147134000      2.019003000
C        2.304561000     -3.164712000      1.062168000
C        1.271879000     -5.037248000      2.731073000
C       -1.007128000     -4.320091000      2.117074000
C        3.183451000     -4.035893000      1.706002000
H        2.686904000     -2.392496000      0.407029000
C        2.653057000     -4.984777000      2.575797000
H        0.812956000     -5.780825000      3.376012000
H       -1.350834000     -4.865949000      2.995067000
C       -1.890405000     -3.957447000      1.180173000
H        4.250817000     -3.950705000      1.532790000
H        3.296687000     -5.676746000      3.111978000
H       -1.585506000     -3.475034000      0.256340000
H       -2.948162000     -4.165921000      1.300046000
O       -0.113967000     -0.737128000      2.560655000
C       -1.290267000     -0.915772000      3.383633000
C        1.007304000     -0.810531000      3.466322000
C       -0.994809000     -0.134480000      4.676473000
H       -2.144154000     -0.557889000      2.808413000
H       -1.419132000     -1.986823000      3.579022000
C        0.556394000     -0.030898000      4.711401000
H        1.203971000     -1.864461000      3.702482000
H        1.870940000     -0.393371000      2.947058000
H       -1.398329000     -0.654557000      5.550298000
H       -1.449548000      0.860051000      4.646861000
H        0.986960000     -0.454223000      5.623631000
H        0.874894000      1.014043000      4.649316000
125
7b, E = -2726.07504091 a.u.  
Y       -0.028222000      0.928100000      0.070355000
N       -0.278171000      3.130048000     -0.509574000
Si      -1.240595000      4.163475000      0.520655000
H       -1.771362000      3.292118000      1.631243000
C       -2.758900000      4.973415000     -0.286063000
H       -3.371273000      4.236847000     -0.814833000
H       -2.478764000      5.757449000     -0.998744000
H       -3.380441000      5.436768000      0.491085000
C       -0.260738000      5.558358000      1.371494000
H        0.586595000      5.169389000      1.947194000
H       -0.912752000      6.105862000      2.064417000
H        0.132147000      6.279658000      0.644594000
Si       0.409341000      3.674876000     -2.019806000
H        0.958799000      2.449476000     -2.703239000
C        1.848616000      4.903817000     -1.845025000
H        2.635939000      4.498241000     -1.200701000
H        1.515453000      5.855900000     -1.414353000
H        2.290689000      5.117002000     -2.826671000
C       -0.837414000      4.420189000     -3.251061000
H       -1.722834000      3.782616000     -3.356770000
H       -0.368603000      4.516552000     -4.238884000
H       -1.178900000      5.416239000     -2.947109000
N        0.105555000     -1.718912000      0.263957000
C        0.172619000     -2.373126000     -1.064118000
H       -0.838286000     -2.700078000     -1.321151000
H        0.814629000     -3.266780000     -1.041049000
C        0.677675000     -1.430253000     -2.156354000
H        1.722866000     -1.166992000     -2.012755000
H        0.569199000     -1.903205000     -3.140325000
O       -0.053515000     -0.185812000     -2.149661000
C       -1.168212000     -0.141287000     -3.048746000
H       -1.560349000      0.874791000     -3.018103000
H       -1.952751000     -0.842223000     -2.744147000
H       -0.827842000     -0.367902000     -4.066060000
O        2.098295000      0.474227000     -0.075609000
C        3.014089000     -0.497147000     -0.070313000
C        2.664521000     -1.757492000      0.478534000
C        1.313326000     -1.966829000      1.114513000
H        1.268622000     -3.002089000      1.491865000
H        1.200199000     -1.312209000      1.990585000
C        4.323215000     -0.342267000     -0.631366000
C        5.191428000     -1.437549000     -0.568033000
H        6.185126000     -1.320411000     -0.982614000
C        4.867173000     -2.685741000     -0.012032000
C        3.577693000     -2.817845000      0.498831000
H        3.253392000     -3.757711000      0.936252000
C        4.769410000      0.957078000     -1.336388000
C        3.912046000      1.161942000     -2.608075000
H        4.065578000      0.334355000     -3.312493000
H        4.195910000      2.092287000     -3.116976000
H        2.849657000      1.221835000     -2.367062000
C        6.247469000      0.919407000     -1.779062000
H        6.444037000      0.131483000     -2.515138000
H        6.928502000      0.776644000     -0.931648000
H        6.503510000      1.875174000     -2.250719000
C        5.907893000     -3.819812000      0.003436000
C        5.366549000     -5.098428000      0.670956000
H        6.138896000     -5.876324000      0.665455000
H        4.493774000     -5.496590000      0.140324000
H        5.080975000     -4.922127000      1.714487000
C        7.161604000     -3.366096000      0.789485000
H        7.915926000     -4.163134000      0.806184000
H        6.903881000     -3.119183000      1.826008000
H        7.624176000     -2.480057000      0.341932000
O       -2.123183000      0.305420000      0.202210000
C       -2.925619000     -0.752743000      0.057694000
C       -2.429160000     -2.044035000      0.386122000
C       -1.076933000     -2.204112000      1.038600000
H       -1.052361000     -1.665489000      1.993685000
H       -0.931282000     -3.270121000      1.283400000
C       -4.273119000     -0.638364000     -0.399508000
C       -5.006855000     -1.820823000     -0.583002000
H       -6.021123000     -1.732857000     -0.945435000
C       -4.515120000     -3.106001000     -0.320211000
C       -3.213767000     -3.180947000      0.184379000
H       -2.786165000     -4.147983000      0.442771000
C       -4.935412000      0.735689000     -0.647774000
C       -6.415627000      0.611893000     -1.067758000
H       -6.834259000      1.615565000     -1.205036000
H       -7.020836000      0.104849000     -0.307435000
H       -6.535506000      0.075194000     -2.016228000
C       -4.206485000      1.503564000     -1.774624000
H       -4.708220000      2.461071000     -1.964952000
H       -4.223916000      0.928903000     -2.709570000
H       -3.169325000      1.708988000     -1.505711000
C       -5.341854000     -4.387522000     -0.534772000
C       -5.528865000     -5.117059000      0.817378000
H       -4.568111000     -5.391169000      1.266610000
H       -6.109401000     -6.038660000      0.682709000
H       -6.061926000     -4.480564000      1.533201000
C       -4.602207000     -5.326169000     -1.518272000
H       -3.607433000     -5.599065000     -1.149578000
H       -4.476142000     -4.846247000     -2.496013000
H       -5.168353000     -6.254595000     -1.666312000
C       -6.738696000     -4.097379000     -1.116482000
H       -7.338374000     -3.471083000     -0.446200000
H       -6.678707000     -3.595902000     -2.089279000
H       -7.281874000     -5.038476000     -1.262030000
C       -4.899724000      1.572127000      0.654862000
H       -5.440173000      1.055943000      1.458395000
H       -3.874104000      1.752496000      0.980832000
H       -5.383533000      2.544083000      0.495393000
C        4.609884000      2.173771000     -0.398403000
H        3.570877000      2.292901000     -0.093863000
H        5.225729000      2.050478000      0.501839000
H        4.936858000      3.089513000     -0.907730000
C        6.317930000     -4.173781000     -1.446141000
H        5.452804000     -4.523689000     -2.021713000
H        6.739609000     -3.310118000     -1.971053000
H        7.074064000     -4.969307000     -1.450432000
N       -0.169941000      1.103038000      2.735135000
C       -1.395369000      0.722281000      3.156607000
C        0.793682000      1.287984000      3.676411000
C       -1.710441000      0.453508000      4.485067000
H       -2.139605000      0.614552000      2.375528000
C        0.555602000      0.987229000      5.028916000
C       -0.702299000      0.566880000      5.441343000
H       -2.717742000      0.148625000      4.748623000
H        1.360321000      1.119280000      5.745433000
H       -0.895263000      0.346187000      6.487518000
C        2.100403000      1.856995000      3.318456000
H        2.910093000      1.611116000      4.003411000
C        2.334978000      2.697679000      2.305000000
H        1.563118000      3.025422000      1.614769000
H        3.329364000      3.097766000      2.139508000
115
7c, E = -2125.24880343 a.u.
Y       -0.004867000     -1.248070000     -0.147383000
N       -0.008344000      1.367671000      0.454429000
C       -0.032369000      2.209161000     -0.764833000
H        0.999131000      2.488331000     -0.996613000
H       -0.597883000      3.139534000     -0.601708000
C       -0.628537000      1.469003000     -1.961426000
H       -1.682865000      1.243699000     -1.808373000
H       -0.528654000      2.073093000     -2.872393000
O        0.022371000      0.198772000     -2.162853000
C        1.167020000      0.241067000     -3.024862000
H        1.506190000     -0.787639000     -3.142543000
H        1.972638000      0.843061000     -2.590246000
H        0.875727000      0.646658000     -4.001441000
O       -2.115960000     -0.749444000      0.055623000
C       -2.976274000      0.265989000      0.092884000
C       -2.561473000      1.489122000      0.676483000
C       -1.206584000      1.582622000      1.330258000
H       -1.116824000      2.573370000      1.806661000
H       -1.125863000      0.837162000      2.134650000
C       -4.291677000      0.185220000     -0.463242000
C       -5.093412000      1.329480000     -0.403463000
H       -6.090156000      1.273997000     -0.824933000
C       -4.698178000      2.551797000      0.167684000
C       -3.412570000      2.599538000      0.705730000
H       -3.043680000      3.509778000      1.169965000
C       -4.814626000     -1.116420000     -1.106334000
C       -3.928213000     -1.512944000     -2.312112000
H       -3.940214000     -0.724844000     -3.075906000
H       -4.310016000     -2.432284000     -2.775473000
H       -2.894765000     -1.684984000     -2.007980000
C       -6.259846000     -0.981787000     -1.628603000
H       -6.347471000     -0.223470000     -2.415676000
H       -6.967122000     -0.731055000     -0.829374000
H       -6.576752000     -1.938908000     -2.058982000
C       -5.669559000      3.746140000      0.184431000
C       -5.053981000      4.988943000      0.855726000
H       -5.775572000      5.814150000      0.843374000
H       -4.153279000      5.329731000      0.331831000
H       -4.788801000      4.797350000      1.901944000
C       -6.949478000      3.365920000      0.967139000
H       -7.655307000      4.206282000      0.985509000
H       -6.708236000      3.100562000      2.003009000
H       -7.462110000      2.510141000      0.515549000
O        2.108307000     -0.770640000      0.180048000
C        2.972161000      0.242962000      0.161581000
C        2.546443000      1.516603000      0.627896000
C        1.197065000      1.669854000      1.288665000
H        1.129001000      1.005436000      2.159868000
H        1.112772000      2.698607000      1.678485000
C        4.315524000      0.094844000     -0.295441000
C        5.122233000      1.242008000     -0.339449000
H        6.134748000      1.132777000     -0.701903000
C        4.703788000      2.518088000      0.062416000
C        3.401407000      2.618330000      0.562033000
H        3.030814000      3.575413000      0.925179000
C        4.883754000     -1.285902000     -0.693798000
C        6.374684000     -1.219243000     -1.086295000
H        6.727132000     -2.227608000     -1.332593000
H        7.001114000     -0.842180000     -0.269534000
H        6.544346000     -0.589359000     -1.967577000
C        4.117307000     -1.869715000     -1.904190000
H        4.549875000     -2.836895000     -2.192193000
H        4.194027000     -1.199930000     -2.770427000
H        3.063437000     -2.025147000     -1.668774000
C        5.608253000      3.762767000     -0.005497000
C        5.803291000      4.343376000      1.415943000
H        4.849144000      4.628092000      1.872639000
H        6.438160000      5.238115000      1.385539000
H        6.281529000      3.608905000      2.074344000
C        4.948162000      4.835454000     -0.904792000
H        3.964061000      5.132636000     -0.526151000
H        4.813486000      4.458918000     -1.925722000
H        5.572227000      5.736925000     -0.954682000
C        7.000849000      3.448934000     -0.585537000
H        7.544528000      2.722196000      0.028868000
H        6.938140000      3.053512000     -1.605955000
H        7.601977000      4.365023000     -0.622547000
C        4.768602000     -2.261293000      0.503820000
H        5.339721000     -1.887328000      1.362902000
H        3.727194000     -2.390585000      0.803894000
H        5.174807000     -3.244350000      0.232545000
C       -4.807141000     -2.250873000     -0.054541000
H       -3.806465000     -2.396504000      0.354121000
H       -5.489952000     -2.013858000      0.771327000
H       -5.143996000     -3.192702000     -0.508926000
C       -6.055079000      4.128496000     -1.264697000
H       -5.169463000      4.427582000     -1.837806000
H       -6.527097000      3.293656000     -1.793360000
H       -6.761989000      4.968074000     -1.267935000
N        0.171771000     -2.262406000      2.294917000
C       -0.776635000     -2.923701000      3.008498000
C        1.228750000     -1.756339000      2.963200000
C       -0.719128000     -2.981944000      4.411109000
C       -1.859490000     -3.644697000      2.321960000
C        1.371104000     -1.818468000      4.346762000
H        1.976523000     -1.276375000      2.340968000
C        0.358846000     -2.425208000      5.089005000
H       -1.511238000     -3.492453000      4.950041000
H       -2.763406000     -3.787647000      2.911613000
C       -1.772512000     -4.191595000      1.103403000
H        2.247570000     -1.388122000      4.819897000
H        0.415119000     -2.477871000      6.172766000
H       -0.885947000     -4.103816000      0.481846000
H       -2.612962000     -4.736498000      0.684518000
O        0.109229000     -2.956066000     -1.319351000
C       -0.009242000     -4.037866000     -2.197785000
H       -0.906360000     -4.626152000     -1.923104000
C       -0.206832000     -3.557534000     -3.641962000
H       -0.365621000     -4.402839000     -4.323560000
H       -1.074740000     -2.892353000     -3.706775000
H        0.677662000     -3.004997000     -3.984492000
C        1.207740000     -4.965562000     -2.077161000
H        1.326588000     -5.306479000     -1.042242000
H        1.103236000     -5.847425000     -2.722075000
H        2.121549000     -4.430971000     -2.362721000
120
8a, E = -2379.97697893 a.u.
Y        0.072834000      0.581239000      0.547333000
N        0.804064000     -1.983723000      0.385382000
C        0.812415000     -2.424652000     -1.025902000
H       -0.176731000     -2.831651000     -1.254926000
H        1.546975000     -3.228267000     -1.195770000
C        1.116284000     -1.270831000     -1.981758000
H        2.102499000     -0.846699000     -1.795855000
H        1.073786000     -1.614235000     -3.022989000
O        0.179406000     -0.181801000     -1.810390000
C       -1.001180000     -0.286761000     -2.619486000
H       -1.573680000      0.626813000     -2.460608000
H       -1.607485000     -1.152350000     -2.331397000
H       -0.715682000     -0.357991000     -3.675663000
O        2.225778000      0.632675000      0.682338000
C        3.327877000     -0.030288000      0.325434000
C        3.317994000     -1.442677000      0.408909000
C        2.140115000     -2.132202000      1.045576000
H        2.365411000     -3.208236000      1.134527000
H        2.006476000     -1.751252000      2.068219000
C        4.501825000      0.623985000     -0.156735000
C        5.569497000     -0.184201000     -0.561477000
H        6.461289000      0.303550000     -0.936383000
C        5.569287000     -1.589452000     -0.515050000
C        4.419161000     -2.196535000     -0.010971000
H        4.358889000     -3.277641000      0.076038000
C        4.596498000      2.162409000     -0.228025000
C        3.544374000      2.715656000     -1.219745000
H        3.721334000      2.323954000     -2.229566000
H        3.611084000      3.810562000     -1.270427000
H        2.530036000      2.449814000     -0.918248000
C        5.978790000      2.647683000     -0.712191000
H        6.203058000      2.310733000     -1.731045000
H        6.788530000      2.313434000     -0.053083000
H        5.991873000      3.743761000     -0.720155000
C        6.802356000     -2.377102000     -0.994652000
C        6.605961000     -3.900279000     -0.870293000
H        7.502126000     -4.420816000     -1.227631000
H        5.758481000     -4.251923000     -1.470464000
H        6.438939000     -4.206225000      0.168914000
C        8.035828000     -1.984119000     -0.146517000
H        8.926259000     -2.529342000     -0.484672000
H        7.872776000     -2.220471000      0.911377000
H        8.253620000     -0.913346000     -0.218458000
O       -1.790746000     -0.486273000      0.816538000
C       -2.384500000     -1.672548000      0.662029000
C       -1.593053000     -2.848754000      0.746253000
C       -0.163644000     -2.768235000      1.217183000
H       -0.135002000     -2.305796000      2.214776000
H        0.221910000     -3.794034000      1.340257000
C       -3.783962000     -1.808788000      0.428598000
C       -4.290124000     -3.098207000      0.206274000
H       -5.349242000     -3.195457000      0.013498000
C       -3.515268000     -4.265619000      0.224784000
C       -2.157737000     -4.104898000      0.517370000
H       -1.509664000     -4.976490000      0.590052000
C       -4.725803000     -0.586703000      0.437235000
C       -6.208977000     -0.977281000      0.266064000
H       -6.825947000     -0.072420000      0.313624000
H       -6.551881000     -1.651407000      1.059421000
H       -6.405708000     -1.456222000     -0.700431000
C       -4.366220000      0.364005000     -0.726698000
H       -5.044553000      1.226136000     -0.739084000
H       -4.462066000     -0.151659000     -1.690973000
H       -3.345179000      0.735027000     -0.627325000
C       -4.096831000     -5.668624000     -0.030675000
C       -3.889258000     -6.554612000      1.221088000
H       -2.828674000     -6.655302000      1.475601000
H       -4.288873000     -7.562757000      1.052034000
H       -4.401208000     -6.127089000      2.090873000
C       -3.375366000     -6.317677000     -1.236183000
H       -2.298183000     -6.413652000     -1.060981000
H       -3.514611000     -5.717814000     -2.143321000
H       -3.771805000     -7.322697000     -1.429118000
C       -5.605228000     -5.632606000     -0.342905000
H       -6.184355000     -5.219291000      0.490675000
H       -5.822729000     -5.037614000     -1.237429000
H       -5.969783000     -6.650304000     -0.525028000
C       -4.604022000      0.163616000      1.786583000
H       -4.909680000     -0.487255000      2.615130000
H       -3.579126000      0.492648000      1.967046000
H       -5.260197000      1.043689000      1.791361000
C        4.364172000      2.766109000      1.178400000
H        3.387794000      2.483379000      1.574402000
H        5.135623000      2.419928000      1.877498000
H        4.419150000      3.861751000      1.132894000
C        7.083770000     -2.052256000     -2.481244000
H        6.232114000     -2.335315000     -3.111202000
H        7.270838000     -0.984371000     -2.635632000
H        7.966037000     -2.600106000     -2.836127000
C       -2.201354000      3.588791000     -1.493008000
H       -1.355145000      3.933055000     -2.108068000
H       -2.429395000      2.573109000     -1.845034000
Si      -3.666853000      4.741104000     -1.905900000
C       -5.117109000      4.499966000     -0.702053000
H       -5.526295000      3.485024000     -0.759901000
H       -4.806777000      4.674833000      0.334672000
H       -5.930889000      5.199814000     -0.928044000
C       -4.251324000      4.379947000     -3.679421000
H       -4.615731000      3.349969000     -3.776033000
H       -5.068336000      5.049562000     -3.974041000
H       -3.436586000      4.513796000     -4.401458000
C       -3.081574000      6.548232000     -1.801907000
H       -2.717572000      6.793409000     -0.797112000
H       -2.264754000      6.742682000     -2.507525000
H       -3.896491000      7.243477000     -2.037280000
N       -0.132026000      2.140538000      2.420238000
C        0.123098000      3.204083000      1.598391000
C        0.177823000      2.200134000      3.729067000
C        0.795828000      4.330202000      2.122676000
C       -0.319575000      3.032946000      0.191105000
C        0.787929000      3.304039000      4.304854000
H       -0.066706000      1.320034000      4.320073000
C        1.118746000      4.382347000      3.470825000
H        1.027996000      5.158187000      1.459801000
H        0.331525000      3.639280000     -0.454686000
C       -1.769799000      3.552923000     -0.013292000
H        1.015873000      3.315908000      5.365611000
H        1.615571000      5.257707000      3.882124000
H       -2.489551000      2.951712000      0.559637000
H       -1.852284000      4.575470000      0.401357000
125
8b, E = -2726.05434671 a.u.
Y       -0.033657000      0.817343000      0.377586000
N        0.110467000     -1.762213000      0.206739000
C        0.136451000     -2.227525000     -1.203456000
H       -0.884700000     -2.507542000     -1.475566000
H        0.765095000     -3.123735000     -1.311644000
C        0.638458000     -1.163156000     -2.179853000
H        1.678033000     -0.903123000     -1.999997000
H        0.541212000     -1.530236000     -3.209940000
O       -0.104373000      0.071894000     -2.052426000
C       -1.299237000      0.105184000     -2.844714000
H       -1.737323000      1.095373000     -2.723902000
H       -2.023072000     -0.644769000     -2.512211000
H       -1.042531000     -0.053452000     -3.899462000
O        2.089507000      0.376885000      0.076868000
C        3.019918000     -0.575256000     -0.018418000
C        2.670821000     -1.896867000      0.349357000
C        1.331570000     -2.168280000      0.977882000
H        1.261090000     -3.247943000      1.187208000
H        1.257309000     -1.657908000      1.948999000
C        4.349544000     -0.336459000     -0.493198000
C        5.215673000     -1.430693000     -0.586726000
H        6.221191000     -1.249261000     -0.946343000
C        4.876357000     -2.750565000     -0.246995000
C        3.581279000     -2.951946000      0.226737000
H        3.252316000     -3.943195000      0.525069000
C        4.832374000      1.074432000     -0.882290000
C        4.002520000      1.589653000     -2.080627000
H        4.162988000      0.951715000     -2.959387000
H        4.304354000      2.611012000     -2.347861000
H        2.938017000      1.594649000     -1.846331000
C        6.314956000      1.107998000     -1.308797000
H        6.507415000      0.495559000     -2.197563000
H        6.983240000      0.771703000     -0.507678000
H        6.592330000      2.139575000     -1.556079000
C        5.913047000     -3.879188000     -0.390549000
C        5.340602000     -5.250483000      0.017463000
H        6.107913000     -6.024276000     -0.101920000
H        4.483678000     -5.535514000     -0.604358000
H        5.020182000     -5.262349000      1.065688000
C        7.133521000     -3.582442000      0.513433000
H        7.886650000     -4.375383000      0.419554000
H        6.833031000     -3.520844000      1.565793000
H        7.612649000     -2.633964000      0.248516000
O       -2.158597000      0.204657000      0.267076000
C       -2.958822000     -0.856642000      0.141707000
C       -2.424113000     -2.160000000      0.350519000
C       -1.052140000     -2.351650000      0.942867000
H       -1.011275000     -1.924691000      1.951793000
H       -0.877149000     -3.433685000      1.060137000
C       -4.351168000     -0.760648000     -0.179448000
C       -5.070147000     -1.946207000     -0.394270000
H       -6.114101000     -1.857912000     -0.659733000
C       -4.531480000     -3.232770000     -0.277637000
C       -3.195589000     -3.301612000      0.123173000
H       -2.727699000     -4.270792000      0.285852000
C       -5.082792000      0.596302000     -0.236630000
C       -6.597749000      0.457448000     -0.496095000
H       -7.053749000      1.454697000     -0.490800000
H       -7.097226000     -0.135742000      0.278200000
H       -6.815417000      0.004385000     -1.470563000
C       -4.508096000      1.461863000     -1.377891000
H       -4.998406000      2.443544000     -1.404261000
H       -4.675720000      0.976982000     -2.348422000
H       -3.438036000      1.612273000     -1.243069000
C       -5.339738000     -4.518372000     -0.530182000
C       -5.394115000     -5.362906000      0.765759000
H       -4.392470000     -5.643918000      1.108850000
H       -5.961967000     -6.287673000      0.601711000
H       -5.878624000     -4.804469000      1.574944000
C       -4.660365000     -5.347861000     -1.646127000
H       -3.632984000     -5.619764000     -1.380252000
H       -4.624087000     -4.783152000     -2.585303000
H       -5.213983000     -6.277641000     -1.829728000
C       -6.787224000     -4.225814000     -0.969594000
H       -7.343769000     -3.676449000     -0.201718000
H       -6.821203000     -3.643301000     -1.897567000
H       -7.317688000     -5.168040000     -1.150548000
C       -4.922271000      1.310304000      1.127886000
H       -5.414114000      0.727990000      1.916944000
H       -3.870699000      1.428714000      1.393045000
H       -5.391609000      2.302644000      1.101252000
C        4.685191000      2.023360000      0.330681000
H        3.655905000      2.047242000      0.689552000
H        5.331407000      1.689522000      1.152251000
H        4.988437000      3.042839000      0.057283000
C        6.381985000     -3.976585000     -1.862062000
H        5.538505000     -4.198774000     -2.526412000
H        6.839262000     -3.042629000     -2.205742000
H        7.126312000     -4.774673000     -1.978576000
N       -0.366509000      0.971127000      2.737793000
C        0.820316000      1.664578000      2.927463000
C       -0.779607000      0.075995000      3.670779000
C        1.719774000      1.203989000      3.950075000
C        1.092323000      2.711924000      2.031600000
C       -0.009802000     -0.297489000      4.749208000
H       -1.761416000     -0.358141000      3.492200000
C        1.296983000      0.256311000      4.847684000
H        2.700446000      1.663656000      4.033564000
H        2.106786000      3.098695000      2.035238000
C        0.030553000      3.630213000      1.506874000
H       -0.377801000     -1.013281000      5.476312000
H        1.955823000     -0.057137000      5.654216000
H       -0.908266000      3.441053000      2.043480000
H        0.305508000      4.677395000      1.696852000
N       -0.303252000      3.499725000     -0.008340000
Si       1.027297000      4.159422000     -1.051948000
H        2.289993000      3.671216000     -0.439549000
Si      -1.957408000      4.208626000     -0.247047000
H       -2.874436000      3.287352000      0.474181000
C        1.097917000      6.055514000     -1.067678000
H        2.021934000      6.365788000     -1.571616000
H        0.259226000      6.511133000     -1.605239000
H        1.121535000      6.470772000     -0.054384000
C        0.894293000      3.511715000     -2.822934000
H        0.061993000      3.960460000     -3.373244000
H        1.820752000      3.764109000     -3.352806000
H        0.785720000      2.422830000     -2.851637000
C       -2.151580000      5.920052000      0.545260000
H       -1.922844000      5.904549000      1.615722000
H       -1.526078000      6.683430000      0.072201000
H       -3.198482000      6.231799000      0.438003000
C       -2.438127000      4.341673000     -2.072297000
H       -3.508321000      4.575278000     -2.124677000
H       -1.900539000      5.150026000     -2.580038000
H       -2.277049000      3.415807000     -2.631535000
115
8c, E = -2125.21852082 a.u.
Y        0.050994000     -1.224943000      0.151201000
N        0.080325000      1.373491000      0.350304000
C        0.088465000      2.056064000     -0.968050000
H        1.118772000      2.352428000     -1.182046000
H       -0.520393000      2.971332000     -0.945083000
C       -0.417967000      1.155439000     -2.094484000
H       -1.465608000      0.895159000     -1.963183000
H       -0.299488000      1.658540000     -3.063261000
O        0.301185000     -0.097224000     -2.123151000
C        1.542217000     -0.017499000     -2.841068000
H        2.000712000     -1.003068000     -2.803879000
H        2.223711000      0.705762000     -2.384005000
H        1.341596000      0.257855000     -3.884076000
O       -2.019357000     -0.655993000     -0.060217000
C       -2.890255000      0.353736000     -0.043331000
C       -2.477328000      1.594865000      0.496614000
C       -1.132571000      1.714484000      1.169321000
H       -1.020166000      2.746305000      1.539648000
H       -1.094145000      1.059151000      2.051489000
C       -4.210265000      0.238310000     -0.575502000
C       -5.024297000      1.374863000     -0.541720000
H       -6.027809000      1.293844000     -0.942544000
C       -4.629934000      2.620207000     -0.022656000
C       -3.337573000      2.698589000      0.495656000
H       -2.972344000      3.627357000      0.924355000
C       -4.719364000     -1.089157000     -1.173829000
C       -3.874238000     -1.453207000     -2.418506000
H       -3.980078000     -0.685946000     -3.196129000
H       -4.210746000     -2.408306000     -2.842979000
H       -2.816327000     -1.540307000     -2.162349000
C       -6.191409000     -1.009404000     -1.628094000
H       -6.343651000     -0.267946000     -2.421221000
H       -6.864809000     -0.768071000     -0.797503000
H       -6.497959000     -1.983102000     -2.027859000
C       -5.610513000      3.807286000     -0.035522000
C       -4.992129000      5.080777000      0.572741000
H       -5.719710000      5.900036000      0.538610000
H       -4.102994000      5.405214000      0.019447000
H       -4.707961000      4.934640000      1.621220000
C       -6.872172000      3.449009000      0.785991000
H       -7.584858000      4.283663000      0.782952000
H       -6.609578000      3.228564000      1.827103000
H       -7.385138000      2.571139000      0.379430000
O        2.164712000     -0.794773000      0.338285000
C        3.057783000      0.188269000      0.273963000
C        2.640312000      1.515923000      0.563544000
C        1.277667000      1.770740000      1.162194000
H        1.183400000      1.229075000      2.111275000
H        1.196718000      2.842806000      1.406267000
C        4.423764000     -0.041722000     -0.064001000
C        5.260446000      1.075199000     -0.206222000
H        6.290350000      0.900291000     -0.484707000
C        4.849705000      2.399987000     -0.001372000
C        3.525744000      2.584760000      0.410293000
H        3.162610000      3.585588000      0.637488000
C        4.983215000     -1.474759000     -0.209480000
C        6.498845000     -1.489790000     -0.497457000
H        6.842925000     -2.528458000     -0.563819000
H        7.074325000     -1.003213000      0.298171000
H        6.746100000     -1.001660000     -1.447781000
C        4.291479000     -2.230561000     -1.368678000
H        4.711156000     -3.240904000     -1.463666000
H        4.453586000     -1.712143000     -2.322747000
H        3.218651000     -2.320822000     -1.191398000
C        5.786011000      3.610583000     -0.176463000
C        5.931132000      4.356922000      1.171535000
H        4.964952000      4.714568000      1.543584000
H        6.589632000      5.228099000      1.062084000
H        6.359970000      3.699735000      1.936765000
C        5.193695000      4.577665000     -1.229700000
H        4.200592000      4.936899000     -0.938415000
H        5.098071000      4.083120000     -2.203664000
H        5.840627000      5.455051000     -1.356680000
C        7.194713000      3.202120000     -0.647978000
H        7.695192000      2.550191000      0.077011000
H        7.166595000      2.681703000     -1.612270000
H        7.817270000      4.095991000     -0.771555000
C        4.756678000     -2.247237000      1.114362000
H        5.294712000     -1.763181000      1.938485000
H        3.696015000     -2.286161000      1.371394000
H        5.133650000     -3.274667000      1.024379000
C       -4.625188000     -2.219102000     -0.119483000
H       -3.600852000     -2.353425000      0.231537000
H       -5.259917000     -1.987712000      0.744826000
H       -4.977713000     -3.166093000     -0.549899000
C       -6.025244000      4.127349000     -1.491673000
H       -5.152620000      4.407908000     -2.093394000
H       -6.501677000      3.268827000     -1.976606000
H       -6.737636000      4.961834000     -1.515864000
N        0.061417000     -1.858841000      2.458295000
C       -0.957821000     -2.797614000      2.438150000
C        0.277628000     -1.129764000      3.581975000
C       -1.920574000     -2.777336000      3.504259000
C       -1.017384000     -3.690941000      1.353984000
C       -0.550370000     -1.163586000      4.680932000
H        1.152327000     -0.482889000      3.553052000
C       -1.707941000     -1.984378000      4.602786000
H       -2.778245000     -3.441418000      3.446227000
H       -1.936299000     -4.256430000      1.225951000
C        0.157288000     -4.127735000      0.590590000
H       -0.337599000     -0.562511000      5.558211000
H       -2.415212000     -2.001550000      5.428691000
H        1.100794000     -3.914719000      1.102416000
H        0.125546000     -5.186446000      0.318414000
O        0.343022000     -3.414508000     -0.775840000
C        0.145160000     -4.260032000     -1.930542000
H        0.723269000     -5.177275000     -1.745656000
C       -1.328439000     -4.623859000     -2.119098000
H       -1.440541000     -5.295923000     -2.978472000
H       -1.734786000     -5.131253000     -1.239022000
H       -1.928533000     -3.726493000     -2.300184000
C        0.728661000     -3.561007000     -3.151519000
H        1.788929000     -3.337106000     -2.999961000
H        0.637705000     -4.210336000     -4.029874000
H        0.191681000     -2.629671000     -3.363148000
135
9a, E = -2705.46629231 a.u.
Y       -0.048223000      0.211062000      0.920306000
N       -0.136766000     -2.251999000      0.119509000
C       -0.036686000     -2.350169000     -1.373110000
H       -1.061376000     -2.405232000     -1.756598000
H        0.509174000     -3.255240000     -1.675523000
C        0.656350000     -1.118047000     -1.937108000
H        1.687510000     -1.043240000     -1.592349000
H        0.626117000     -1.108428000     -3.033684000
O       -0.026068000      0.090912000     -1.429178000
C       -1.171569000      0.532663000     -2.248924000
H       -1.462686000      1.499868000     -1.841287000
H       -2.000680000     -0.176483000     -2.169819000
H       -0.841099000      0.646267000     -3.286348000
O        2.029448000     -0.388825000      0.974383000
C        2.886910000     -1.338228000      0.514417000
C        2.381436000     -2.641867000      0.313616000
C        1.005887000     -2.968373000      0.812724000
H        0.841328000     -4.053923000      0.709851000
H        0.920805000     -2.712001000      1.879137000
C        4.257416000     -1.100821000      0.196803000
C        4.990038000     -2.141680000     -0.378474000
H        6.025223000     -1.953447000     -0.633270000
C        4.473200000     -3.418822000     -0.642013000
C        3.155549000     -3.653345000     -0.260141000
H        2.710345000     -4.634491000     -0.389882000
C        4.946133000      0.229496000      0.533092000
C        4.245313000      1.404688000     -0.178689000
H        4.316753000      1.276323000     -1.266418000
H        4.739096000      2.348108000      0.088848000
H        3.192446000      1.470087000      0.093795000
C        6.427970000      0.255875000      0.102166000
H        6.533435000      0.143648000     -0.984333000
H        7.011102000     -0.524798000      0.606312000
H        6.850352000      1.228259000      0.384659000
C        5.365202000     -4.488385000     -1.286557000
C        4.600699000     -5.802012000     -1.539088000
H        5.273458000     -6.525418000     -2.015818000
H        3.745513000     -5.637681000     -2.206613000
H        4.241807000     -6.239249000     -0.599157000
C        6.556502000     -4.793016000     -0.348850000
H        7.210985000     -5.549000000     -0.802651000
H        6.191334000     -5.171946000      0.612916000
H        7.148172000     -3.889918000     -0.161944000
O       -2.138111000     -0.273812000      0.939449000
C       -3.045974000     -1.061839000      0.314982000
C       -2.680963000     -2.397633000      0.019832000
C       -1.402229000     -2.939638000      0.587757000
H       -1.406189000     -2.847156000      1.681179000
H       -1.325882000     -4.014424000      0.351853000
C       -4.346382000     -0.626450000     -0.061965000
C       -5.157907000     -1.507073000     -0.788964000
H       -6.136660000     -1.159923000     -1.089044000
C       -4.776887000     -2.806078000     -1.144528000
C       -3.525779000     -3.239825000     -0.700832000
H       -3.196146000     -4.256711000     -0.901658000
C       -4.875315000      0.757202000      0.346833000
C       -6.349062000      0.967955000     -0.056888000
H       -6.666708000      1.957124000      0.295671000
H       -7.003258000      0.215431000      0.400778000
H       -6.476318000      0.942485000     -1.146518000
C       -4.047887000      1.869480000     -0.333120000
H       -4.408526000      2.854830000     -0.010669000
H       -4.155441000      1.801214000     -1.423360000
H       -2.994317000      1.783262000     -0.067273000
C       -5.677963000     -3.750694000     -1.952482000
C       -6.032466000     -4.983240000     -1.088313000
H       -5.127545000     -5.519714000     -0.780594000
H       -6.667566000     -5.673753000     -1.658765000
H       -6.571219000     -4.669541000     -0.186572000
C       -4.928839000     -4.212084000     -3.224067000
H       -3.999987000     -4.733691000     -2.966076000
H       -4.678704000     -3.347736000     -3.850757000
H       -5.559899000     -4.897919000     -3.804342000
C       -6.990230000     -3.071978000     -2.389048000
H       -7.587683000     -2.766949000     -1.521458000
H       -6.790302000     -2.191284000     -3.011620000
H       -7.583829000     -3.781520000     -2.978770000
C       -4.794958000      0.890258000      1.886445000
H       -5.447960000      0.145782000      2.358889000
H       -3.769017000      0.726755000      2.221553000
H       -5.123847000      1.892043000      2.192184000
C        4.914988000      0.411921000      2.068777000
H        3.890555000      0.356765000      2.439738000
H        5.504815000     -0.379189000      2.548019000
H        5.344216000      1.385287000      2.340520000
C        5.894710000     -3.970869000     -2.643973000
H        5.058496000     -3.751968000     -3.318565000
H        6.483224000     -3.055721000     -2.514724000
H        6.535940000     -4.730198000     -3.110531000
C        1.654046000      5.251465000     -2.343586000
H        1.087096000      5.892642000     -1.651367000
H        2.473808000      5.867890000     -2.749220000
Si       0.490124000      4.761401000     -3.767923000
C        0.517554000      6.140876000     -5.078081000
H        0.198516000      7.098388000     -4.643128000
H        1.527873000      6.275714000     -5.488674000
H       -0.159620000      5.906400000     -5.911200000
C       -1.293201000      4.561018000     -3.155334000
H       -1.682886000      5.523240000     -2.794961000
H       -1.957585000      4.203117000     -3.954324000
H       -1.326675000      3.856433000     -2.316003000
C        1.075869000      3.150252000     -4.589540000
H        1.084281000      2.327012000     -3.863433000
H        0.412705000      2.874801000     -5.421539000
H        2.093515000      3.258811000     -4.989512000
N       -0.364702000      2.494795000      0.800930000
C        0.550330000      3.441475000      0.233718000
C       -1.249446000      2.930845000      1.755500000
C        0.696491000      4.702795000      0.953667000
C        1.239358000      3.143966000     -0.904937000
C       -1.217253000      4.170344000      2.339624000
H       -1.984206000      2.193890000      2.072518000
C       -0.165244000      5.056533000      1.946142000
H        1.489470000      5.374104000      0.643072000
H        1.048894000      2.190879000     -1.388300000
C        2.262240000      4.058968000     -1.538165000
H       -1.947137000      4.452199000      3.088061000
H       -0.056448000      6.015529000      2.445810000
H        2.943888000      4.468004000     -0.774358000
H        2.889917000      3.467210000     -2.217725000
C        0.101966000      1.183740000      4.329142000
C       -0.360569000      1.147932000      5.657982000
C       -1.169271000      0.112196000      6.096931000
C       -1.535644000     -0.887990000      5.191440000
C       -1.080910000     -0.789364000      3.886292000
N       -0.276487000      0.211503000      3.440979000
H       -1.515164000      0.081611000      7.124344000
H       -0.058445000      1.942016000      6.330553000
H       -2.177737000     -1.710006000      5.482147000
H       -1.403130000     -1.504439000      3.141660000
C        0.976196000      2.276477000      3.916499000
H        0.887297000      3.182789000      4.509328000
C        1.852983000      2.219132000      2.907161000
H        2.447808000      3.086187000      2.644227000
H        2.040898000      1.314395000      2.336356000
130
9c, E = -2450.67230315 a.u.
Y        0.107255000     -0.612920000     -0.023099000
N        1.223727000      1.714519000      0.272630000
C        1.616799000      2.242916000     -1.050437000
H        2.518395000      1.712045000     -1.361197000
H        1.870453000      3.315410000     -0.993890000
C        0.549677000      2.067365000     -2.122646000
H       -0.314231000      2.716170000     -1.954681000
H        0.991181000      2.312315000     -3.099368000
O        0.098998000      0.699864000     -2.153917000
C       -0.852564000      0.492533000     -3.211746000
H       -1.171106000     -0.547486000     -3.166370000
H       -0.374547000      0.695430000     -4.178183000
H       -1.716016000      1.152954000     -3.075534000
O       -1.566218000      0.657409000      0.523692000
C       -1.970968000      1.917119000      0.317206000
C       -1.027092000      2.960301000      0.472036000
C        0.339281000      2.652383000      1.032376000
H        0.886301000      3.598911000      1.178327000
H        0.227801000      2.201160000      2.026772000
C       -3.312153000      2.249731000     -0.047468000
C       -3.591725000      3.595577000     -0.308231000
H       -4.602297000      3.854115000     -0.600954000
C       -2.656655000      4.641177000     -0.209305000
C       -1.372129000      4.290300000      0.204400000
H       -0.608260000      5.051141000      0.337024000
C       -4.419988000      1.178230000     -0.131802000
C       -4.114425000      0.175534000     -1.269411000
H       -4.130077000      0.687384000     -2.241219000
H       -4.862512000     -0.623878000     -1.285984000
H       -3.143572000     -0.300995000     -1.135721000
C       -5.808529000      1.785418000     -0.422642000
H       -5.851514000      2.281408000     -1.399743000
H       -6.113339000      2.507845000      0.344025000
H       -6.552956000      0.981223000     -0.433540000
C       -3.079408000      6.087272000     -0.526093000
C       -1.916602000      7.084885000     -0.361412000
H       -2.259245000      8.097498000     -0.603996000
H       -1.080344000      6.850044000     -1.030585000
H       -1.537007000      7.102497000      0.666786000
C       -4.218358000      6.519987000      0.428468000
H       -4.536325000      7.547425000      0.209705000
H       -3.887428000      6.481070000      1.472818000
H       -5.096456000      5.872537000      0.333594000
O        2.228725000     -0.963919000     -0.266962000
C        3.456489000     -0.445979000     -0.162759000
C        3.610153000      0.787042000      0.522520000
C        2.419660000      1.463619000      1.152274000
H        2.043048000      0.870537000      1.998282000
H        2.753289000      2.424751000      1.574378000
C        4.616162000     -1.059408000     -0.724186000
C        5.852863000     -0.425816000     -0.529885000
H        6.730484000     -0.899285000     -0.946847000
C        6.024558000      0.782100000      0.158811000
C        4.866601000      1.376563000      0.666422000
H        4.929490000      2.324650000      1.197082000
C        4.527700000     -2.351288000     -1.563793000
C        5.908833000     -2.868404000     -2.017596000
H        5.772936000     -3.787977000     -2.598667000
H        6.559122000     -3.107837000     -1.168063000
H        6.432291000     -2.151479000     -2.660333000
C        3.707545000     -2.056724000     -2.842730000
H        3.563398000     -2.972503000     -3.430625000
H        4.230497000     -1.327853000     -3.474369000
H        2.727579000     -1.647951000     -2.591951000
C        7.394682000      1.457660000      0.353533000
C        7.687082000      1.611778000      1.865504000
H        6.924377000      2.217475000      2.366931000
H        8.657283000      2.099576000      2.024149000
H        7.713372000      0.633572000      2.359619000
C        7.381914000      2.857321000     -0.306574000
H        6.609718000      3.503143000      0.125516000
H        7.187680000      2.778560000     -1.382593000
H        8.348911000      3.358569000     -0.171090000
C        8.545604000      0.647295000     -0.272973000
H        8.626228000     -0.353314000      0.166936000
H        8.423087000      0.534979000     -1.356332000
H        9.497724000      1.162457000     -0.100371000
C        3.862496000     -3.487133000     -0.752611000
H        4.463851000     -3.725753000      0.134389000
H        2.862493000     -3.205426000     -0.425228000
H        3.790851000     -4.396615000     -1.363313000
C       -4.529468000      0.431360000      1.220552000
H       -3.573089000     -0.007172000      1.506705000
H       -4.853276000      1.119480000      2.012575000
H       -5.259550000     -0.381459000      1.142505000
C       -3.580189000      6.175505000     -1.987574000
H       -2.785792000      5.895723000     -2.689836000
H       -4.431510000      5.510390000     -2.165799000
H       -3.899418000      7.198168000     -2.225668000
N       -0.827834000     -2.418844000     -1.240413000
C       -2.002375000     -3.119994000     -0.887813000
C       -0.151371000     -2.797378000     -2.365260000
C       -2.490425000     -4.111306000     -1.832672000
C       -2.627346000     -2.873886000      0.316177000
C       -0.549822000     -3.777822000     -3.236226000
H        0.767560000     -2.246929000     -2.557084000
C       -1.786221000     -4.434872000     -2.952957000
H       -3.449835000     -4.573684000     -1.632149000
H       -2.290390000     -2.039927000      0.927627000
C       -3.858641000     -3.573697000      0.776004000
H        0.043932000     -4.019743000     -4.110794000
H       -2.173797000     -5.182536000     -3.641847000
H       -3.803281000     -4.660615000      0.590449000
H       -3.969564000     -3.440595000      1.862053000
C        0.859233000     -2.126725000      3.064612000
C        1.160547000     -2.069644000      4.434469000
C        0.542650000     -1.118549000      5.237974000
C       -0.371079000     -0.236382000      4.657262000
C       -0.582966000     -0.313330000      3.285174000
N        0.037264000     -1.211184000      2.490142000
H        0.755045000     -1.076978000      6.302671000
H        1.848034000     -2.796385000      4.855782000
H       -0.898197000      0.506689000      5.246429000
H       -1.257108000      0.363043000      2.769854000
C        1.388990000     -3.219448000      2.233024000
H        2.412813000     -3.528985000      2.434410000
C        0.648337000     -3.864931000      1.321326000
H        1.072523000     -4.678207000      0.739664000
H       -0.405023000     -3.641576000      1.152109000
O       -5.047973000     -3.083181000      0.109063000
C       -6.231617000     -3.829458000      0.375048000
H       -5.991049000     -4.907319000      0.324501000
C       -7.220956000     -3.494037000     -0.738947000
H       -6.785542000     -3.722765000     -1.716846000
H       -8.149709000     -4.065124000     -0.624686000
H       -7.467967000     -2.426190000     -0.717610000
C       -6.811020000     -3.525596000      1.763060000
H       -6.100396000     -3.766489000      2.560751000
H       -7.064662000     -2.461887000      1.842311000
H       -7.721218000     -4.111367000      1.940770000
135
10a, E = -2705.48957025 a.u.
Y        0.145970000     -0.340668000      0.697574000
N        1.306273000      1.943750000      0.369201000
C        1.335489000      2.316021000     -1.069918000
H        2.291426000      1.976952000     -1.476825000
H        1.292666000      3.408202000     -1.195819000
C        0.198081000      1.693893000     -1.883580000
H       -0.775317000      2.061867000     -1.569400000
H        0.334886000      1.933741000     -2.945487000
O        0.147521000      0.254837000     -1.733554000
C        0.899708000     -0.466024000     -2.719124000
H        0.712339000     -1.526671000     -2.548496000
H        1.972583000     -0.267579000     -2.625976000
H        0.548111000     -0.193389000     -3.721262000
O       -1.489102000      1.128462000      0.732212000
C       -1.808497000      2.419300000      0.576957000
C       -0.781000000      3.379759000      0.727368000
C        0.567094000      2.938002000      1.215982000
H        1.204015000      3.828462000      1.334763000
H        0.478009000      2.480206000      2.212221000
C       -3.119845000      2.889660000      0.245795000
C       -3.282166000      4.261282000      0.020719000
H       -4.271227000      4.614260000     -0.244347000
C       -2.259345000      5.218311000      0.120151000
C       -1.005559000      4.740599000      0.495708000
H       -0.170385000      5.423108000      0.624309000
C       -4.339847000      1.950429000      0.199625000
C       -4.112194000      0.817441000     -0.825868000
H       -4.044831000      1.228991000     -1.841294000
H       -4.953768000      0.113247000     -0.806597000
H       -3.194208000      0.269834000     -0.616501000
C       -5.642417000      2.666712000     -0.215559000
H       -5.572506000      3.107564000     -1.217158000
H       -5.927047000      3.455540000      0.489690000
H       -6.460369000      1.936867000     -0.234018000
C       -2.554920000      6.702527000     -0.158922000
C       -1.299550000      7.583080000     -0.007419000
H       -1.549664000      8.628037000     -0.224424000
H       -0.505449000      7.282142000     -0.700989000
H       -0.895891000      7.545184000      1.010977000
C       -3.623423000      7.218232000      0.834754000
H       -3.845006000      8.276764000      0.647995000
H       -3.273363000      7.120371000      1.868785000
H       -4.562033000      6.660993000      0.746945000
O        2.284732000     -0.861925000      0.360171000
C        3.469141000     -0.346260000     -0.003006000
C        3.691386000      1.043010000      0.191463000
C        2.689054000      1.871703000      0.942911000
H        2.570401000      1.494134000      1.967807000
H        3.084555000      2.895302000      1.037376000
C        4.541668000     -1.109912000     -0.566944000
C        5.693086000     -0.426390000     -0.988639000
H        6.485198000     -1.011297000     -1.433256000
C        5.891812000      0.953033000     -0.864607000
C        4.864211000      1.663435000     -0.241672000
H        4.966071000      2.733761000     -0.073088000
C        4.498035000     -2.648579000     -0.678598000
C        5.808456000     -3.259207000     -1.223091000
H        5.711863000     -4.351375000     -1.238696000
H        6.671823000     -3.015385000     -0.594331000
H        6.025248000     -2.936922000     -2.248025000
C        3.382108000     -3.081189000     -1.658586000
H        3.265214000     -4.172707000     -1.662071000
H        3.640919000     -2.770391000     -2.678702000
H        2.422675000     -2.633469000     -1.406104000
C        7.160619000      1.674898000     -1.352989000
C        7.867176000      2.355445000     -0.156063000
H        7.216044000      3.084065000      0.338731000
H        8.767692000      2.886122000     -0.490323000
H        8.166955000      1.613658000      0.593021000
C        6.773126000      2.753722000     -2.392801000
H        6.086517000      3.495791000     -1.970765000
H        6.282277000      2.300473000     -3.262225000
H        7.664079000      3.288335000     -2.746112000
C        8.165105000      0.714016000     -2.017182000
H        8.516753000     -0.055639000     -1.320558000
H        7.732266000      0.212078000     -2.890244000
H        9.042599000      1.274909000     -2.359052000
C        4.300894000     -3.244631000      0.738806000
H        5.200976000     -3.071660000      1.340572000
H        3.464955000     -2.788610000      1.270502000
H        4.141725000     -4.330008000      0.685774000
C       -4.565993000      1.382252000      1.621970000
H       -3.668145000      0.902880000      2.013486000
H       -4.844386000      2.190752000      2.308562000
H       -5.381029000      0.646564000      1.620422000
C       -3.083201000      6.866724000     -1.604075000
H       -2.338869000      6.525971000     -2.333587000
H       -3.999431000      6.290030000     -1.769826000
H       -3.309021000      7.919735000     -1.815001000
C       -4.224716000     -4.222614000     -1.285721000
H       -3.339141000     -4.858160000     -1.419669000
H       -5.067019000     -4.925899000     -1.197055000
Si      -4.529893000     -3.320175000     -2.944260000
C       -4.686158000     -4.671461000     -4.273017000
H       -3.764001000     -5.259645000     -4.354447000
H       -5.503838000     -5.366001000     -4.046131000
H       -4.886903000     -4.233500000     -5.258188000
C       -3.099637000     -2.167567000     -3.440178000
H       -2.137678000     -2.693288000     -3.394262000
H       -3.236604000     -1.812907000     -4.469465000
H       -3.035495000     -1.286637000     -2.792222000
C       -6.150139000     -2.333349000     -2.864277000
H       -6.102397000     -1.533327000     -2.116838000
H       -6.371798000     -1.866563000     -3.831509000
H       -6.996571000     -2.981448000     -2.607097000
N       -0.383660000     -2.866660000      0.312257000
C       -1.571576000     -3.516451000      0.380180000
C        0.746210000     -3.580245000      0.498355000
C       -1.619350000     -4.898901000      0.601211000
C       -2.811765000     -2.654471000      0.286502000
C        0.770089000     -4.951120000      0.715726000
H        1.659226000     -3.004386000      0.484830000
C       -0.446482000     -5.626964000      0.763057000
H       -2.578410000     -5.396485000      0.665850000
H       -2.662973000     -1.972625000     -0.562638000
C       -4.124622000     -3.422297000      0.034529000
H        1.717912000     -5.459409000      0.855995000
H       -0.485083000     -6.698389000      0.940682000
H       -4.309598000     -4.088916000      0.889792000
H       -4.935954000     -2.684226000      0.072833000
C       -1.117076000     -2.019887000      3.451056000
C       -0.780253000     -2.581221000      4.755126000
C        0.335277000     -2.217042000      5.438421000
C        1.239213000     -1.263774000      4.864715000
C        0.928888000     -0.793405000      3.619140000
N       -0.168010000     -1.136429000      2.874651000
H        0.542102000     -2.642992000      6.417664000
H       -1.482406000     -3.293312000      5.181254000
H        2.138454000     -0.939706000      5.376442000
H        1.618307000     -0.095108000      3.136434000
C       -2.309652000     -2.362441000      2.858346000
H       -2.931800000     -3.061318000      3.412924000
C       -2.892553000     -1.783383000      1.602465000
H       -3.955536000     -1.553611000      1.758238000
H       -2.437402000     -0.809238000      1.400823000
130
TS[1a-2a_thf], E = -2593.15187215 a.u., Imaginary frequency = i39.38
Y        0.050488000     -0.615099000     -0.169551000
N       -0.553216000      1.950236000      0.376460000
C       -0.817673000      2.748943000     -0.839664000
H        0.103379000      3.275776000     -1.104512000
H       -1.595053000      3.508382000     -0.664284000
C       -1.237251000      1.855867000     -2.003967000
H       -2.182762000      1.354341000     -1.802259000
H       -1.341370000      2.442091000     -2.926256000
O       -0.269851000      0.808943000     -2.213134000
C        0.815669000      1.185225000     -3.071821000
H        1.425779000      0.295570000     -3.219486000
H        1.427463000      1.974412000     -2.620830000
H        0.417439000      1.521248000     -4.037002000
O       -2.121226000     -0.622088000      0.030211000
C       -3.206494000      0.141234000      0.185182000
C       -3.057848000      1.445112000      0.723626000
C       -1.733802000      1.893868000      1.293390000
H       -1.873881000      2.893914000      1.738009000
H       -1.435666000      1.223301000      2.108025000
C       -4.518074000     -0.294294000     -0.185753000
C       -5.572561000      0.613547000     -0.045962000
H       -6.563745000      0.286947000     -0.336427000
C       -5.437555000      1.921955000      0.446650000
C       -4.155374000      2.307127000      0.834614000
H       -3.981697000      3.295330000      1.250518000
C       -4.775571000     -1.718754000     -0.717831000
C       -4.014883000     -1.924717000     -2.047532000
H       -4.381783000     -1.227653000     -2.811898000
H       -4.166118000     -2.944314000     -2.423693000
H       -2.944759000     -1.761157000     -1.917864000
C       -6.268456000     -1.992705000     -0.995309000
H       -6.675746000     -1.331606000     -1.769216000
H       -6.883460000     -1.886709000     -0.093794000
H       -6.383159000     -3.022631000     -1.352742000
C       -6.668723000      2.839646000      0.556075000
C       -6.310974000      4.230837000      1.113051000
H       -7.211919000      4.853171000      1.166923000
H       -5.587499000      4.750911000      0.474203000
H       -5.891444000      4.169553000      2.123979000
C       -7.713171000      2.200000000      1.502294000
H       -8.601195000      2.839508000      1.586820000
H       -7.295983000      2.062086000      2.506652000
H       -8.041620000      1.219614000      1.141264000
O        2.002020000      0.301660000      0.156968000
C        2.618566000      1.481213000      0.091062000
C        1.913861000      2.649118000      0.492207000
C        0.573799000      2.524718000      1.173323000
H        0.670263000      1.876576000      2.051814000
H        0.275517000      3.519265000      1.547383000
C        3.966117000      1.621093000     -0.356982000
C        4.494082000      2.917047000     -0.462364000
H        5.509267000      3.020081000     -0.819264000
C        3.793995000      4.084247000     -0.129469000
C        2.497966000      3.910456000      0.366715000
H        1.918506000      4.774772000      0.686572000
C        4.836995000      0.390261000     -0.692507000
C        6.288102000      0.770725000     -1.053226000
H        6.861858000     -0.142720000     -1.249923000
H        6.790154000      1.307441000     -0.239876000
H        6.341421000      1.388983000     -1.956717000
C        4.250254000     -0.377860000     -1.899483000
H        4.877460000     -1.247187000     -2.140380000
H        4.223849000      0.265332000     -2.788303000
H        3.239410000     -0.732248000     -1.695095000
C        4.396153000      5.495900000     -0.256389000
C        4.453085000      6.164350000      1.138480000
H        3.457990000      6.248980000      1.588323000
H        4.873963000      7.175550000      1.066761000
H        5.079998000      5.582543000      1.824120000
C        3.514823000      6.356077000     -1.193713000
H        2.489695000      6.445327000     -0.817831000
H        3.465972000      5.915947000     -2.196736000
H        3.924086000      7.370139000     -1.287244000
C        5.824750000      5.476918000     -0.833332000
H        6.516524000      4.919416000     -0.191519000
H        5.853590000      5.030915000     -1.834162000
H        6.204918000      6.501916000     -0.915594000
C        4.904885000     -0.547032000      0.538488000
H        5.362456000     -0.031472000      1.392062000
H        3.905870000     -0.878671000      0.828787000
H        5.523043000     -1.426941000      0.310241000
C       -4.311237000     -2.757946000      0.331312000
H       -3.250557000     -2.640717000      0.558608000
H       -4.882368000     -2.644205000      1.261691000
H       -4.476272000     -3.776777000     -0.041616000
C       -7.302161000      3.033727000     -0.842471000
H       -6.591239000      3.506018000     -1.530706000
H       -7.609432000      2.080206000     -1.284783000
H       -8.191081000      3.674305000     -0.778862000
C        3.709119000     -5.355829000      1.551848000
C        3.348017000     -4.381011000      0.412988000
H        3.522014000     -6.407110000      1.318491000
H        4.064873000     -3.577841000      0.222022000
H        3.026677000     -4.819564000     -0.533996000
O        2.548137000     -4.843421000      2.332524000
C        2.206901000     -3.980184000      1.335214000
O        1.278893000     -3.213052000      1.338627000
C        5.010733000     -5.157893000      2.293777000
H        5.013428000     -5.724687000      3.230454000
H        5.846721000     -5.509533000      1.678266000
H        5.172456000     -4.099669000      2.525839000
C        0.797520000     -2.296563000     -1.793924000
H        1.710149000     -2.633200000     -1.269734000
H        1.169703000     -1.728150000     -2.665269000
Si      -0.022382000     -3.810282000     -2.522587000
C       -1.066960000     -3.330425000     -4.045134000
H       -0.416747000     -2.967359000     -4.851843000
H       -1.633461000     -4.184859000     -4.436042000
H       -1.780264000     -2.533714000     -3.808935000
C        1.235184000     -5.118830000     -3.152997000
H        1.942901000     -4.676332000     -3.865249000
H        1.821867000     -5.550273000     -2.330084000
H        0.730214000     -5.952779000     -3.658252000
C       -1.126269000     -4.733709000     -1.267901000
H       -1.522478000     -5.666833000     -1.688675000
H       -0.559550000     -4.988513000     -0.362641000
H       -1.976117000     -4.115870000     -0.959833000
C        1.059974000     -0.776637000      3.214238000
O       -0.063504000     -0.905360000      2.294834000
C       -1.120176000     -1.705426000      2.907633000
C       -0.775653000     -1.744890000      4.394202000
C        0.760684000     -1.730818000      4.369968000
H        1.973857000     -1.007051000      2.666462000
H        1.099641000      0.266988000      3.548588000
H       -2.071641000     -1.227761000      2.671260000
H       -1.091942000     -2.703990000      2.460120000
H       -1.162996000     -0.854180000      4.903661000
H       -1.190832000     -2.628441000      4.887906000
H        1.204468000     -1.388378000      5.309887000
H        1.145855000     -2.730176000      4.145300000
135
TS[1b-2b_thf], E = -2939.24719655 a.u., Imaginary frequency = i34.81
Y        0.029400000     -0.527400000      0.248400000
O       -0.147800000     -0.757800000     -2.261700000
C       -1.405600000     -0.889800000     -2.984200000
H       -1.884800000      0.092800000     -2.997800000
C       -1.040900000     -1.386300000     -4.389700000
H       -1.699100000     -0.964300000     -5.155400000
C        0.425300000     -0.949500000     -4.539400000
H        0.975400000     -1.539200000     -5.278800000
C        0.955100000     -1.156800000     -3.125700000
H        1.814700000     -0.542900000     -2.860200000
N       -0.056500000     -2.004400000      2.026900000
Si      -1.201000000     -3.312600000      2.076600000
H       -2.185900000     -3.113700000      0.949200000
C       -2.248700000     -3.416700000      3.665800000
H       -2.706100000     -2.452600000      3.911200000
H       -1.648000000     -3.733700000      4.527100000
H       -3.055500000     -4.150600000      3.539200000
C       -0.449300000     -5.051400000      1.841400000
H        0.171200000     -5.331900000      2.699500000
H        0.183400000     -5.089800000      0.948600000
H       -1.239700000     -5.809200000      1.750400000
Si       1.100400000     -1.802800000      3.326400000
H        2.092600000     -0.754400000      2.910400000
C        2.102600000     -3.369800000      3.746100000
H        2.512500000     -3.845300000      2.849500000
H        1.491800000     -4.110800000      4.276400000
H        2.941400000     -3.106200000      4.403000000
C        0.393500000     -1.216100000      4.999000000
H       -0.156700000     -0.273500000      4.921200000
H        1.224300000     -1.059000000      5.699900000
H       -0.277200000     -1.960500000      5.442800000
N        0.336700000      2.079800000     -0.438000000
C        0.461300000      2.973400000      0.735600000
H       -0.523800000      3.396400000      0.951200000
H        1.143300000      3.812700000      0.531500000
C        0.952900000      2.191800000      1.946500000
H        1.948500000      1.777700000      1.776600000
H        0.983800000      2.822900000      2.844600000
O        0.093600000      1.065500000      2.182400000
C       -1.104700000      1.376000000      2.906900000
H       -1.597500000      0.426600000      3.108700000
H       -1.772500000      2.018400000      2.324400000
H       -0.839500000      1.864700000      3.852400000
O        2.139900000     -0.385100000     -0.269300000
C        3.161500000      0.463900000     -0.396300000
C        2.889700000      1.808400000     -0.758200000
C        1.537900000      2.176500000     -1.320700000
H        1.595700000      3.207300000     -1.710800000
H        1.321000000      1.529000000     -2.177300000
C        4.524500000      0.074600000     -0.205800000
C        5.490800000      1.086700000     -0.208700000
H        6.521000000      0.804100000     -0.029200000
C        5.223700000      2.446500000     -0.442600000
C        3.904400000      2.772300000     -0.755200000
H        3.638300000      3.789800000     -1.027500000
C        4.939200000     -1.407800000     -0.075200000
C        4.338800000     -2.048300000      1.193200000
H        4.663300000     -1.515200000      2.094400000
H        4.668700000     -3.092100000      1.280700000
H        3.250300000     -2.030600000      1.163000000
C        6.470200000     -1.586300000     -0.003500000
H        6.900900000     -1.115100000      0.887900000
H        6.977300000     -1.180000000     -0.886500000
H        6.704500000     -2.655900000      0.048400000
C        6.364100000      3.479200000     -0.397300000
C        5.862300000      4.911700000     -0.662900000
H        6.699300000      5.616900000     -0.601800000
H        5.112500000      5.222000000      0.074300000
H        5.420600000      5.010700000     -1.661400000
C        7.425700000      3.138000000     -1.470600000
H        8.249900000      3.862500000     -1.443600000
H        6.985900000      3.159500000     -2.474500000
H        7.853100000      2.141600000     -1.316200000
O       -2.017700000      0.155100000     -0.057000000
C       -2.777700000      1.246700000     -0.149100000
C       -2.205800000      2.452200000     -0.646600000
C       -0.837000000      2.456100000     -1.285500000
H       -0.821700000      1.755500000     -2.126400000
H       -0.658500000      3.458900000     -1.709800000
C       -4.153700000      1.257900000      0.232700000
C       -4.843800000      2.478600000      0.182600000
H       -5.880000000      2.482300000      0.489900000
C       -4.279400000      3.688600000     -0.240700000
C       -2.949600000      3.634100000     -0.668300000
H       -2.466700000      4.531400000     -1.051200000
C       -4.882300000     -0.029000000      0.678700000
C       -6.387300000      0.197900000      0.934700000
H       -6.850800000     -0.755100000      1.215700000
H       -6.907400000      0.568500000      0.043600000
H       -6.568300000      0.901700000      1.755300000
C       -4.268600000     -0.564400000      1.992500000
H       -4.785300000     -1.478700000      2.310600000
H       -4.371900000      0.176500000      2.795700000
H       -3.211700000     -0.798800000      1.863700000
C       -5.056800000      5.017400000     -0.278600000
C       -5.128100000      5.537200000     -1.734700000
H       -4.130500000      5.705500000     -2.154700000
H       -5.674000000      6.488300000     -1.780000000
H       -5.644600000      4.817300000     -2.380200000
C       -4.334900000      6.067400000      0.599600000
H       -3.311800000      6.251500000      0.254000000
H       -4.280100000      5.732800000      1.642300000
H       -4.870900000      7.024900000      0.577800000
C       -6.498400000      4.871200000      0.245100000
H       -7.083500000      4.170100000     -0.361000000
H       -6.520800000      4.524800000      1.284700000
H       -7.005700000      5.842300000      0.207900000
C       -4.767900000     -1.108600000     -0.425500000
H       -5.239300000     -0.761300000     -1.353800000
H       -3.722100000     -1.344500000     -0.628500000
H       -5.279500000     -2.027500000     -0.109300000
C        4.444500000     -2.184500000     -1.320800000
H        3.357000000     -2.134300000     -1.405200000
H        4.888300000     -1.774400000     -2.237000000
H        4.736000000     -3.240600000     -1.249000000
C        7.030500000      3.459000000      0.999300000
H        6.306200000      3.715400000      1.781400000
H        7.442400000      2.473000000      1.238900000
H        7.852900000      4.184600000      1.045400000
H       -2.053000000     -1.575800000     -2.434000000
H       -1.109100000     -2.477800000     -4.441000000
H        0.490700000      0.107500000     -4.825000000
H        1.188600000     -2.207200000     -2.927200000
C       -1.838900000     -5.750400000     -2.798900000
C       -2.089300000     -5.168900000     -1.393800000
H       -1.424100000     -6.761700000     -2.798400000
H       -3.032500000     -4.634500000     -1.252800000
H       -1.913800000     -5.831400000     -0.544600000
O       -0.713300000     -4.791200000     -2.975500000
C       -0.909300000     -4.267700000     -1.728400000
O       -0.271500000     -3.389200000     -1.211300000
C       -2.899500000     -5.571700000     -3.861000000
H       -2.492500000     -5.781300000     -4.855500000
H       -3.729300000     -6.264100000     -3.678400000
H       -3.294400000     -4.549900000     -3.853600000
125
TS[1c-2c_thf], E = -2338.42660313 a.u., Imaginary frequency = i39.75
Y       -0.068034000      0.822642000     -0.087918000
N        0.435780000     -1.781105000      0.404838000
C        0.603708000     -2.573302000     -0.833741000
H       -0.358286000     -3.036672000     -1.069421000
H        1.337518000     -3.383053000     -0.699235000
C        1.032475000     -1.692123000     -2.003298000
H        2.019722000     -1.262556000     -1.837824000
H        1.052578000     -2.269333000     -2.937178000
O        0.136544000     -0.576298000     -2.152299000
C       -1.009508000     -0.838087000     -2.970164000
H       -1.558518000      0.099727000     -3.044306000
H       -1.655614000     -1.603132000     -2.525296000
H       -0.683546000     -1.154461000     -3.969022000
O        2.104474000      0.719456000      0.056563000
C        3.152069000     -0.099246000      0.121487000
C        2.974512000     -1.406402000      0.643270000
C        1.658636000     -1.806320000      1.268323000
H        1.769630000     -2.823484000      1.681673000
H        1.430757000     -1.142636000      2.110326000
C        4.451002000      0.280806000     -0.341498000
C        5.471245000     -0.673493000     -0.280310000
H        6.454654000     -0.389212000     -0.635723000
C        5.308556000     -1.981325000      0.207331000
C        4.036530000     -2.317742000      0.669741000
H        3.844739000     -3.306209000      1.077294000
C        4.718953000      1.689904000     -0.910786000
C        3.891216000      1.890352000     -2.202590000
H        4.188594000      1.161853000     -2.967736000
H        4.059552000      2.894738000     -2.613141000
H        2.824318000      1.771323000     -2.007380000
C        6.201868000      1.911391000     -1.274748000
H        6.544189000      1.228275000     -2.060926000
H        6.861419000      1.793613000     -0.406785000
H        6.330902000      2.932902000     -1.651148000
C        6.499491000     -2.956733000      0.218542000
C        6.117831000     -4.336528000      0.788089000
H        6.991289000     -4.999028000      0.776070000
H        5.330233000     -4.817289000      0.196045000
H        5.770297000     -4.267127000      1.825469000
C        7.640744000     -2.380034000      1.090286000
H        8.501550000     -3.061033000      1.099881000
H        7.307336000     -2.238052000      2.124930000
H        7.987208000     -1.410604000      0.716692000
O       -2.055769000     -0.018562000      0.263620000
C       -2.714484000     -1.171663000      0.203476000
C       -2.054623000     -2.370805000      0.591605000
C       -0.688922000     -2.314533000      1.234270000
H       -0.723319000     -1.677067000      2.124765000
H       -0.424970000     -3.327566000      1.584054000
C       -4.071514000     -1.252289000     -0.231228000
C       -4.660017000     -2.521676000     -0.330162000
H       -5.683235000     -2.577677000     -0.674810000
C       -4.008175000     -3.719052000     -0.005231000
C       -2.698331000     -3.603891000      0.472115000
H       -2.153088000     -4.495077000      0.778650000
C       -4.885706000      0.021725000     -0.547487000
C       -6.346401000     -0.289320000     -0.934591000
H       -6.877340000      0.650507000     -1.127351000
H       -6.883608000     -0.812769000     -0.135352000
H       -6.412791000     -0.894759000     -1.846097000
C       -4.256151000      0.798221000     -1.728951000
H       -4.845300000      1.699984000     -1.946466000
H       -4.252253000      0.181513000     -2.636816000
H       -3.230571000      1.098639000     -1.507640000
C       -4.673080000     -5.102612000     -0.127193000
C       -4.735995000     -5.775412000      1.265277000
H       -3.738492000     -5.904831000      1.698891000
H       -5.200690000     -6.767444000      1.195762000
H       -5.326576000     -5.171067000      1.963584000
C       -3.846038000     -5.995293000     -1.083459000
H       -2.819257000     -6.129801000     -0.726107000
H       -3.795877000     -5.552237000     -2.085168000
H       -4.299791000     -6.990540000     -1.174377000
C       -6.109151000     -5.019740000     -0.679796000
H       -6.765785000     -4.436220000     -0.024312000
H       -6.135875000     -4.568430000     -1.678328000
H       -6.534023000     -6.027206000     -0.759819000
C       -4.926968000      0.927141000      0.708714000
H       -5.418150000      0.407534000      1.540677000
H       -3.918322000      1.205137000      1.021481000
H       -5.501639000      1.840518000      0.500593000
C        4.339679000      2.771868000      0.129694000
H        3.286223000      2.700329000      0.404207000
H        4.946241000      2.662084000      1.037679000
H        4.527067000      3.773057000     -0.280000000
C        7.018826000     -3.163699000     -1.224647000
H        6.235596000     -3.588458000     -1.863638000
H        7.342866000     -2.221159000     -1.678523000
H        7.875047000     -3.850454000     -1.233700000
C       -2.707252000      5.768893000     -0.053049000
C       -2.965811000      4.249598000     -0.017374000
H       -2.341661000      6.136301000     -1.014960000
H       -3.883384000      3.932221000      0.485194000
H       -2.839087000      3.696168000     -0.949117000
O       -1.530589000      5.569662000      0.838835000
C       -1.731089000      4.223112000      0.865012000
O       -1.058856000      3.404165000      1.438213000
C       -3.724622000      6.698228000      0.567817000
H       -3.298952000      7.695804000      0.717150000
H       -4.595015000      6.792205000     -0.091885000
H       -4.063280000      6.316592000      1.537299000
O       -0.428184000      2.398067000     -1.425759000
C       -0.302318000      3.363624000     -2.425932000
H       -1.283629000      3.862060000     -2.573542000
C        0.702965000      4.454807000     -2.022091000
H        1.698295000      4.017712000     -1.885524000
H        0.770729000      5.238057000     -2.788771000
H        0.408034000      4.923489000     -1.077084000
C        0.080494000      2.739145000     -3.776607000
H        1.046080000      2.226505000     -3.698124000
H       -0.671275000      2.005679000     -4.088262000
H        0.154745000      3.503741000     -4.560785000
O        0.100563000      0.997976000      2.388811000
C        1.217243000      1.726133000      2.988588000
C       -1.021013000      0.964983000      3.314315000
C        0.706689000      2.230226000      4.341052000
H        2.050549000      1.023397000      3.085297000
H        1.509830000      2.530461000      2.311739000
C       -0.400660000      1.221919000      4.683873000
H       -1.724747000      1.752075000      3.030313000
H       -1.507044000     -0.006269000      3.210184000
H        0.282557000      3.233952000      4.233144000
H        1.502905000      2.270980000      5.090327000
H       -1.129802000      1.609296000      5.401980000
H        0.027493000      0.298948000      5.093740000
130
TS[2a_thf-2a], E = -2338.41579419 a.u., Imaginary frequency = i8.75
Y        0.043717000     -0.708285000     -0.432329000
N       -0.099753000      1.889293000      0.202758000
C       -0.180824000      2.752533000     -0.994701000
H        0.831601000      3.081961000     -1.246015000
H       -0.783398000      3.654204000     -0.802608000
C       -0.773420000      1.992842000     -2.177649000
H       -1.794163000      1.671353000     -1.971241000
H       -0.776747000      2.613603000     -3.082894000
O       -0.022485000      0.787466000     -2.432451000
C        1.111303000      0.977776000     -3.290249000
H        1.554099000     -0.003971000     -3.451644000
H        1.853824000      1.639091000     -2.830327000
H        0.778797000      1.393634000     -4.249149000
O       -2.073831000     -0.391730000     -0.109675000
C       -3.025323000      0.536315000      0.027685000
C       -2.665211000      1.816324000      0.518031000
C       -1.291286000      2.049597000      1.097987000
H       -1.265467000      3.070323000      1.516741000
H       -1.120935000      1.361323000      1.932966000
C       -4.391526000      0.294549000     -0.314295000
C       -5.287802000      1.363484000     -0.213674000
H       -6.321986000      1.185487000     -0.483325000
C       -4.939091000      2.655523000      0.213348000
C       -3.609674000      2.847141000      0.588665000
H       -3.278816000      3.810911000      0.964956000
C       -4.870723000     -1.096686000     -0.774379000
C       -4.182415000     -1.470949000     -2.106811000
H       -4.459166000     -0.759512000     -2.895474000
H       -4.493160000     -2.471576000     -2.433525000
H       -3.096960000     -1.464448000     -2.003225000
C       -6.393812000     -1.154280000     -1.014015000
H       -6.713239000     -0.478169000     -1.815715000
H       -6.964728000     -0.910449000     -0.110287000
H       -6.671026000     -2.171260000     -1.315321000
C       -6.003564000      3.766482000      0.264588000
C       -5.422196000      5.109841000      0.746157000
H       -6.209739000      5.872459000      0.758796000
H       -4.624595000      5.468497000      0.084962000
H       -5.016389000      5.037360000      1.761837000
C       -7.137956000      3.361379000      1.236240000
H       -7.912230000      4.138531000      1.272234000
H       -6.749706000      3.219735000      2.251599000
H       -7.618252000      2.426001000      0.930322000
O        2.115432000     -0.197120000      0.005709000
C        2.941088000      0.850691000     -0.019638000
C        2.450679000      2.119157000      0.392742000
C        1.094601000      2.223878000      1.043787000
H        1.043050000      1.545445000      1.902580000
H        0.972510000      3.247086000      1.438328000
C        4.301542000      0.748741000     -0.435989000
C        5.058723000      1.928314000     -0.505946000
H        6.083636000      1.850721000     -0.841143000
C        4.573943000      3.197723000     -0.164420000
C        3.257076000      3.254727000      0.304140000
H        2.836445000      4.204837000      0.628837000
C        4.938899000     -0.615124000     -0.779501000
C        6.445250000     -0.506348000     -1.095144000
H        6.845919000     -1.508265000     -1.289931000
H        7.012614000     -0.079793000     -0.259834000
H        6.639504000      0.101025000     -1.986709000
C        4.252911000     -1.235473000     -2.018800000
H        4.714451000     -2.200563000     -2.268267000
H        4.368181000     -0.578289000     -2.890163000
H        3.188928000     -1.399549000     -1.846191000
C        5.421242000      4.479847000     -0.261335000
C        5.564856000      5.118053000      1.141379000
H        4.591071000      5.373628000      1.573067000
H        6.158133000      6.039959000      1.088589000
H        6.065257000      4.430170000      1.832843000
C        4.728125000      5.488836000     -1.208327000
H        3.725029000      5.752471000     -0.855765000
H        4.628501000      5.070936000     -2.217147000
H        5.310460000      6.416389000     -1.280766000
C        6.836518000      4.211253000     -0.808319000
H        7.402313000      3.532472000     -0.159928000
H        6.809190000      3.777661000     -1.814749000
H        7.395688000      5.152307000     -0.868846000
C        4.797063000     -1.570132000      0.431841000
H        5.354599000     -1.184335000      1.294480000
H        3.748314000     -1.673149000      0.718770000
H        5.204653000     -2.560329000      0.184588000
C       -4.539434000     -2.148565000      0.312750000
H       -3.470082000     -2.168918000      0.530995000
H       -5.077257000     -1.920698000      1.241836000
H       -4.849834000     -3.148320000     -0.017992000
C       -6.598787000      3.983428000     -1.147334000
H       -5.819744000      4.286629000     -1.856783000
H       -7.065325000      3.071908000     -1.535555000
H       -7.365574000      4.768631000     -1.127449000
C        1.572812000     -5.221653000      2.160357000
C        1.781563000     -4.378556000      0.885140000
H        1.056479000     -6.169182000      1.992653000
H        2.756537000     -3.894926000      0.779862000
H        1.489888000     -4.832805000     -0.063794000
O        0.549281000     -4.224359000      2.613359000
C        0.719556000     -3.490150000      1.498504000
O        0.125312000     -2.467457000      1.228055000
C        2.705212000     -5.344575000      3.150776000
H        2.341519000     -5.724006000      4.110947000
H        3.453605000     -6.046986000      2.766508000
H        3.191179000     -4.377159000      3.316064000
C        0.539456000     -2.469607000     -2.072320000
H        1.407877000     -2.937079000     -1.568276000
H        0.984805000     -1.969348000     -2.950570000
Si      -0.500153000     -3.852543000     -2.784237000
C       -1.527830000     -3.226627000     -4.262039000
H       -0.863415000     -2.907395000     -5.075500000
H       -2.185080000     -4.009808000     -4.659771000
H       -2.152344000     -2.370262000     -3.986877000
C        0.568533000     -5.302433000     -3.444870000
H        1.263758000     -4.952004000     -4.217980000
H        1.173192000     -5.753965000     -2.645829000
H       -0.044519000     -6.101247000     -3.882646000
C       -1.676150000     -4.632575000     -1.493527000
H       -2.279310000     -5.434298000     -1.938469000
H       -1.117271000     -5.077844000     -0.658009000
H       -2.361798000     -3.889281000     -1.072859000
C        0.896324000     -0.386150000      4.347347000
O       -0.172384000     -0.225225000      3.404539000
C       -1.369900000     -0.857243000      3.901453000
C       -1.064840000     -1.277479000      5.345072000
C        0.454610000     -1.505560000      5.294530000
H        1.813564000     -0.611585000      3.792452000
H        1.049795000      0.555796000      4.896295000
H       -2.198670000     -0.144993000      3.825784000
H       -1.595691000     -1.720623000      3.264856000
H       -1.304462000     -0.466641000      6.043568000
H       -1.627767000     -2.164957000      5.649917000
H        0.939319000     -1.447790000      6.274333000
H        0.674679000     -2.485331000      4.855123000
135
TS[2b_thf-2b], E = -2939.2464223 a.u., Imaginary frequency = i29.01
Y        0.002300000     -0.638800000     -0.288300000
O       -0.150000000     -0.321100000      2.883100000
C        0.934200000     -0.423400000      3.827000000
H        1.379200000      0.572100000      3.950700000
C        0.327200000     -0.944300000      5.140100000
H        0.822700000     -0.527700000      6.022300000
C       -1.147300000     -0.529800000      5.009100000
H       -1.821800000     -1.130700000      5.626700000
C       -1.384600000     -0.727100000      3.513600000
H       -2.188500000     -0.116600000      3.098100000
N        0.041700000     -2.145300000     -2.047500000
Si       1.028700000     -3.570700000     -1.955600000
H        2.095500000     -3.337700000     -0.914000000
C        1.973100000     -4.030500000     -3.543700000
H        2.569000000     -3.186200000     -3.907600000
H        1.298500000     -4.340500000     -4.350500000
H        2.657500000     -4.865900000     -3.346600000
C        0.104600000     -5.146400000     -1.394700000
H       -0.596600000     -5.483800000     -2.166300000
H       -0.480200000     -4.964900000     -0.485100000
H        0.804800000     -5.971400000     -1.202600000
Si      -1.038100000     -1.925800000     -3.408700000
H       -1.998600000     -0.815900000     -3.085800000
C       -2.095700000     -3.459700000     -3.815500000
H       -2.631400000     -3.825600000     -2.933700000
H       -1.486900000     -4.283000000     -4.210000000
H       -2.840100000     -3.206700000     -4.581400000
C       -0.207300000     -1.442100000     -5.056500000
H        0.351600000     -0.504000000     -4.986000000
H       -0.981700000     -1.310300000     -5.823900000
H        0.481600000     -2.218000000     -5.409500000
N       -0.170800000      2.020500000      0.278500000
C       -0.205400000      2.867900000     -0.934800000
H        0.806000000      3.235900000     -1.129000000
H       -0.853900000      3.745700000     -0.792900000
C       -0.689000000      2.061400000     -2.132000000
H       -1.713100000      1.711500000     -1.988200000
H       -0.647200000      2.652200000     -3.056900000
O        0.111900000      0.878900000     -2.284500000
C        1.361400000      1.086100000     -2.956800000
H        1.795900000      0.098300000     -3.103700000
H        2.042200000      1.701500000     -2.360500000
H        1.177300000      1.559200000     -3.929300000
O       -2.092200000     -0.354700000      0.190600000
C       -3.072500000      0.548400000      0.246900000
C       -2.744200000      1.896000000      0.544300000
C       -1.388300000      2.230300000      1.120300000
H       -1.401800000      3.285200000      1.444900000
H       -1.222600000      1.623000000      2.014600000
C       -4.446400000      0.210700000      0.041100000
C       -5.368000000      1.261700000     -0.019100000
H       -6.406200000      1.015700000     -0.206900000
C       -5.044800000      2.617400000      0.160400000
C       -3.716400000      2.900700000      0.477500000
H       -3.410200000      3.918000000      0.705000000
C       -4.919200000     -1.257500000     -0.042400000
C       -4.321300000     -1.966100000     -1.276000000
H       -4.610200000     -1.454900000     -2.201700000
H       -4.688700000     -2.999800000     -1.331900000
H       -3.233300000     -1.987100000     -1.226000000
C       -6.454600000     -1.377100000     -0.139400000
H       -6.848100000     -0.925600000     -1.057700000
H       -6.961100000     -0.914600000      0.715900000
H       -6.731700000     -2.437700000     -0.153000000
C       -6.140100000      3.693900000      0.055700000
C       -5.583400000      5.114300000      0.273100000
H       -6.390100000      5.849800000      0.171900000
H       -4.811600000      5.364600000     -0.464100000
H       -5.151500000      5.234600000      1.273500000
C       -7.230400000      3.439900000      1.124500000
H       -8.020600000      4.198900000      1.058700000
H       -6.803400000      3.479200000      2.133500000
H       -7.700000000      2.458400000      1.000000000
O        2.067000000     -0.082500000      0.154500000
C        2.888700000      0.968500000      0.170600000
C        2.378500000      2.241000000      0.551500000
C        0.998400000      2.362500000      1.149100000
H        0.914500000      1.699300000      2.014200000
H        0.871100000      3.393700000      1.521500000
C        4.269200000      0.870700000     -0.180600000
C        5.025500000      2.052000000     -0.225300000
H        6.064600000      1.974300000     -0.513200000
C        4.522700000      3.323000000      0.080900000
C        3.186300000      3.377900000      0.488400000
H        2.748300000      4.329200000      0.785300000
C        4.928600000     -0.489200000     -0.497700000
C        6.451500000     -0.375900000     -0.720200000
H        6.864000000     -1.376300000     -0.897000000
H        6.966200000      0.045800000      0.151000000
H        6.699700000      0.236900000     -1.594500000
C        4.320300000     -1.090500000     -1.785700000
H        4.785000000     -2.058500000     -2.014100000
H        4.497500000     -0.424300000     -2.639800000
H        3.246600000     -1.247200000     -1.679300000
C        5.369400000      4.607200000      0.011900000
C        5.453600000      5.252700000      1.416100000
H        4.462200000      5.508000000      1.805900000
H        6.046400000      6.175900000      1.383200000
H        5.926800000      4.569700000      2.131200000
C        4.713300000      5.609900000     -0.967600000
H        3.697100000      5.875300000     -0.656300000
H        4.653600000      5.186200000     -1.977000000
H        5.297600000      6.537400000     -1.022400000
C        6.806500000      4.339400000     -0.475500000
H        7.347100000      3.665800000      0.199300000
H        6.820900000      3.899700000     -1.479500000
H        7.365300000      5.281600000     -0.518600000
C        4.716100000     -1.461500000      0.688900000
H        5.206000000     -1.076300000      1.592400000
H        3.651600000     -1.587700000      0.894700000
H        5.154400000     -2.441800000      0.458000000
C       -4.480500000     -2.008000000      1.239700000
H       -3.394600000     -1.986800000      1.352300000
H       -4.935400000     -1.554600000      2.129700000
H       -4.804400000     -3.056300000      1.193700000
C       -6.787100000      3.645600000     -1.349300000
H       -6.042500000      3.843600000     -2.129300000
H       -7.233400000      2.667400000     -1.557300000
H       -7.580200000      4.399600000     -1.435900000
H        1.706500000     -1.083700000      3.415100000
H        0.401900000     -2.036700000      5.191300000
H       -1.278000000      0.524300000      5.282200000
H       -1.586300000     -1.778300000      3.273300000
C        1.349000000     -4.992800000      3.031700000
C        1.986000000     -4.283500000      1.819800000
H        1.020800000     -6.015000000      2.830700000
H        2.883000000     -3.690600000      2.016900000
H        2.132700000     -4.877600000      0.916800000
O        0.155900000     -4.099200000      2.889800000
C        0.699800000     -3.481900000      1.819000000
O        0.184000000     -2.600100000      1.171100000
C        1.997000000     -4.853700000      4.388400000
H        1.309000000     -5.163400000      5.181600000
H        2.885300000     -5.493800000      4.438100000
H        2.305900000     -3.819700000      4.575000000
125
TS[2c_thf-2c], E = -2338.41579419 a.u., Imaginary frequency = i16.62
Y        0.033017000     -0.900219000     -0.499283000
N       -0.272980000      1.657774000      0.250677000
C       -0.325673000      2.570419000     -0.911308000
H        0.693128000      2.909024000     -1.121191000
H       -0.932537000      3.464692000     -0.694919000
C       -0.884697000      1.865754000     -2.142537000
H       -1.912288000      1.539887000     -1.979963000
H       -0.859522000      2.526820000     -3.018577000
O       -0.130582000      0.671537000     -2.425316000
C        1.008947000      0.868405000     -3.271078000
H        1.445239000     -0.116890000     -3.432444000
H        1.750011000      1.524076000     -2.799841000
H        0.687100000      1.294174000     -4.229685000
O       -2.100144000     -0.744388000     -0.127747000
C       -3.107553000      0.122852000     -0.036106000
C       -2.845668000      1.427832000      0.452923000
C       -1.512135000      1.744095000      1.089532000
H       -1.566113000      2.762746000      1.511024000
H       -1.337571000      1.060741000      1.926421000
C       -4.442855000     -0.211926000     -0.419022000
C       -5.407444000      0.799675000     -0.369234000
H       -6.418085000      0.554193000     -0.674062000
C       -5.155451000      2.116363000      0.052704000
C       -3.855648000      2.396360000      0.476083000
H       -3.602082000      3.382340000      0.855078000
C       -4.814447000     -1.644791000     -0.855090000
C       -4.052731000     -2.021628000     -2.146723000
H       -4.320491000     -1.343303000     -2.966680000
H       -4.309679000     -3.043249000     -2.457787000
H       -2.974664000     -1.967369000     -1.991460000
C       -6.321093000     -1.804795000     -1.144059000
H       -6.653516000     -1.173054000     -1.976274000
H       -6.936531000     -1.569754000     -0.267710000
H       -6.526131000     -2.845418000     -1.421703000
C       -6.288917000      3.158276000      0.054499000
C       -5.813584000      4.536586000      0.552603000
H       -6.648207000      5.247211000      0.533612000
H       -5.016546000      4.944928000     -0.079818000
H       -5.441648000      4.491206000      1.582754000
C       -7.434694000      2.685515000      0.981322000
H       -8.255589000      3.414288000      0.984736000
H       -7.079166000      2.567917000      2.011621000
H       -7.845627000      1.722933000      0.659227000
O        2.064328000     -0.275829000     -0.010702000
C        2.825329000      0.812208000      0.073781000
C        2.253048000      2.017746000      0.563297000
C        0.867971000      2.003644000      1.161594000
H        0.822881000      1.270079000      1.973894000
H        0.671653000      2.991766000      1.611737000
C        4.201168000      0.812924000     -0.301570000
C        4.901318000      2.027118000     -0.240750000
H        5.940094000      2.025448000     -0.540812000
C        4.340673000      3.237682000      0.188704000
C        3.004267000      3.193324000      0.600928000
H        2.523786000      4.092914000      0.982016000
C        4.910763000     -0.487984000     -0.734763000
C        6.410179000     -0.276546000     -1.029886000
H        6.862889000     -1.235601000     -1.308575000
H        6.953490000      0.103366000     -0.156969000
H        6.573808000      0.416517000     -1.863360000
C        4.264308000     -1.058406000     -2.019021000
H        4.785481000     -1.973441000     -2.332151000
H        4.341312000     -0.336145000     -2.841951000
H        3.211363000     -1.297600000     -1.863059000
C        5.129367000      4.559324000      0.248400000
C        5.189814000      5.062742000      1.710764000
H        4.189206000      5.234137000      2.122027000
H        5.743099000      6.008803000      1.772729000
H        5.693040000      4.331085000      2.353500000
C        4.427075000      5.625880000     -0.625681000
H        3.401433000      5.814274000     -0.290106000
H        4.381921000      5.304118000     -1.672932000
H        4.970539000      6.578715000     -0.586041000
C        6.575235000      4.406378000     -0.261273000
H        7.147614000      3.693732000      0.343454000
H        6.605866000      4.070687000     -1.304227000
H        7.090571000      5.372653000     -0.208240000
C        4.810500000     -1.533517000      0.404042000
H        5.329613000     -1.177392000      1.302459000
H        3.766053000     -1.721710000      0.662749000
H        5.282251000     -2.477410000      0.096100000
C       -4.453565000     -2.643599000      0.272354000
H       -3.390880000     -2.591352000      0.517319000
H       -5.031395000     -2.425261000      1.179276000
H       -4.692504000     -3.669345000     -0.038925000
C       -6.838825000      3.333409000     -1.381444000
H       -6.052364000      3.684150000     -2.060138000
H       -7.229381000      2.392503000     -1.783360000
H       -7.654477000      4.067897000     -1.397038000
C        1.902772000     -5.561502000      1.160550000
C        1.771810000     -4.525853000      0.024361000
H        1.362535000     -6.495036000      0.986731000
H        2.684940000     -3.996315000     -0.257525000
H        1.233296000     -4.831308000     -0.873922000
O        1.035106000     -4.688198000      2.014195000
C        0.917180000     -3.781374000      1.025645000
O        0.283830000     -2.747824000      1.087223000
C        3.255712000     -5.784620000      1.792771000
H        3.157111000     -6.316971000      2.744187000
H        3.877924000     -6.390620000      1.124140000
H        3.766913000     -4.833116000      1.973857000
O        0.384283000     -2.334650000     -1.991277000
C        0.298689000     -3.197960000     -3.084774000
H       -0.090883000     -4.179673000     -2.742260000
C       -0.678726000     -2.678233000     -4.149310000
H       -0.328341000     -1.719362000     -4.551032000
H       -0.772904000     -3.386707000     -4.982537000
H       -1.670173000     -2.521367000     -3.715579000
C        1.684429000     -3.449116000     -3.702195000
H        2.095462000     -2.517626000     -4.110516000
H        2.388561000     -3.816899000     -2.947769000
H        1.631783000     -4.185591000     -4.514381000
O       -0.374828000     -0.649441000      3.150769000
C       -1.547084000     -1.370975000      3.542860000
C        0.640192000     -1.022003000      4.086175000
C       -1.577384000     -1.251786000      5.073477000
H       -2.401181000     -0.920818000      3.032780000
H       -1.458365000     -2.419994000      3.223679000
C       -0.072438000     -1.185542000      5.452011000
H        1.100492000     -1.968965000      3.768129000
H        1.404930000     -0.240816000      4.073810000
H       -2.098381000     -2.091047000      5.544518000
H       -2.089112000     -0.330561000      5.370085000
H        0.264050000     -2.092876000      5.963361000
H        0.131360000     -0.339716000      6.115298000
117
TS[2a-4a], E = -2360.80739928 a.u., Imaginary frequency = i247.35
Y       -0.003200000      0.704600000      0.354600000
N        0.067900000     -1.889600000      0.563700000
C        0.085300000     -2.545300000     -0.765500000
H       -0.947700000     -2.786700000     -1.030100000
H        0.650200000     -3.489700000     -0.737800000
C        0.684300000     -1.646600000     -1.847300000
H        1.727900000     -1.414300000     -1.642600000
H        0.620100000     -2.137700000     -2.826500000
O        0.002100000     -0.373300000     -1.914800000
C       -1.132900000     -0.357200000     -2.791900000
H       -1.488400000      0.672900000     -2.832300000
H       -1.935900000     -1.002300000     -2.419700000
H       -0.825600000     -0.673200000     -3.795700000
O        2.101600000      0.281100000      0.432300000
C        3.017900000     -0.685900000      0.383200000
C        2.635800000     -1.992400000      0.770000000
C        1.278800000     -2.219700000      1.388100000
H        1.207100000     -3.274900000      1.698200000
H        1.186700000     -1.616600000      2.303800000
C        4.354100000     -0.456800000     -0.061700000
C        5.209600000     -1.561300000     -0.124700000
H        6.224900000     -1.397200000     -0.465100000
C        4.844700000     -2.872900000      0.227200000
C        3.539200000     -3.057600000      0.682500000
H        3.199200000     -4.040900000      0.994300000
C        4.841900000      0.956700000     -0.442700000
C        4.039400000      1.488100000     -1.655000000
H        4.180500000      0.839500000     -2.529100000
H        4.382900000      2.495000000     -1.925800000
H        2.972300000      1.538300000     -1.431600000
C        6.333000000      0.979400000     -0.838600000
H        6.538600000      0.363600000     -1.722200000
H        6.981100000      0.638000000     -0.023000000
H        6.624700000      2.007900000     -1.080900000
C        5.872600000     -4.014400000      0.120900000
C        5.278100000     -5.374300000      0.535500000
H        6.039800000     -6.157000000      0.441700000
H        4.430900000     -5.659500000     -0.099600000
H        4.937300000     -5.369200000      1.577300000
C        7.076900000     -3.717600000      1.046300000
H        7.822900000     -4.519800000      0.978700000
H        6.755500000     -3.638500000      2.091200000
H        7.572100000     -2.778100000      0.778800000
O       -2.100100000      0.197300000      0.503000000
C       -2.947700000     -0.826400000      0.401600000
C       -2.484700000     -2.127300000      0.733400000
C       -1.129100000     -2.303300000      1.370800000
H       -1.078400000     -1.714900000      2.298200000
H       -1.011200000     -3.359300000      1.663300000
C       -4.301300000     -0.665000000     -0.014000000
C       -5.082900000     -1.821200000     -0.159100000
H       -6.104600000     -1.700500000     -0.491000000
C       -4.628000000     -3.120300000      0.106800000
C       -3.315200000     -3.237800000      0.574400000
H       -2.918200000     -4.215800000      0.839900000
C       -4.908600000      0.735500000     -0.250100000
C       -6.405200000      0.676700000     -0.619800000
H       -6.785300000      1.696900000     -0.748100000
H       -7.004200000      0.198900000      0.163800000
H       -6.580000000      0.141100000     -1.560300000
C       -4.181700000      1.462800000     -1.405700000
H       -4.628400000      2.451700000     -1.573400000
H       -4.269900000      0.894300000     -2.340300000
H       -3.123400000      1.598200000     -1.177400000
C       -5.506500000     -4.373800000     -0.065300000
C       -5.679700000     -5.078800000      1.301600000
H       -4.716800000     -5.381200000      1.727300000
H       -6.295700000     -5.980900000      1.195800000
H       -6.169100000     -4.415000000      2.023600000
C       -4.830200000     -5.350800000     -1.057100000
H       -3.837300000     -5.658600000     -0.711600000
H       -4.712000000     -4.886400000     -2.043300000
H       -5.435400000     -6.258100000     -1.179500000
C       -6.908500000     -4.040200000     -0.610100000
H       -7.464700000     -3.383700000      0.068700000
H       -6.859400000     -3.553900000     -1.591300000
H       -7.489800000     -4.962300000     -0.726100000
C       -4.787300000      1.573300000      1.047200000
H       -5.358500000      1.107900000      1.859700000
H       -3.746100000      1.659000000      1.364900000
H       -5.192400000      2.581500000      0.886800000
C        4.670500000      1.912900000      0.763400000
H        3.630700000      1.961900000      1.091300000
H        5.282800000      1.576300000      1.608900000
H        4.998900000      2.924900000      0.492800000
C        6.370800000     -4.137100000     -1.339100000
H        5.539300000     -4.361400000     -2.017800000
H        6.844100000     -3.212700000     -1.686700000
H        7.109700000     -4.943500000     -1.428300000
C       -0.369200000      5.220300000      2.107500000
C       -1.429100000      4.120100000      1.891800000
H       -0.290600000      5.939800000      1.290500000
H       -2.006000000      3.861800000      2.786100000
H       -2.087400000      4.219500000      1.031900000
O        0.703000000      4.208900000      1.967700000
C       -0.211200000      3.214200000      1.730800000
O       -0.022800000      2.034300000      2.137000000
C       -0.302900000      5.901400000      3.457900000
H        0.633500000      6.459400000      3.563000000
H       -1.136000000      6.607000000      3.560300000
H       -0.362600000      5.169300000      4.270100000
C       -0.097600000      2.991900000     -0.674500000
H       -0.940900000      2.481600000     -1.189500000
H        0.842600000      2.526900000     -1.046600000
Si      -0.001400000      4.639600000     -1.595400000
C        0.151100000      4.279400000     -3.464600000
H       -0.728900000      3.740400000     -3.838300000
H        0.243300000      5.206000000     -4.045600000
H        1.034100000      3.664000000     -3.676600000
C       -1.580800000      5.695400000     -1.410500000
H       -1.720200000      6.122600000     -0.412300000
H       -1.549000000      6.531000000     -2.120600000
H       -2.472800000      5.101400000     -1.646700000
C        1.542500000      5.626500000     -1.091600000
H        1.586200000      6.587500000     -1.618600000
H        1.589800000      5.818500000     -0.015800000
H        2.445000000      5.062000000     -1.356900000
122
TS[2b-3b], E = -2706.90760127 a.u., Imaginary frequency = i248.78
Y        0.022882000      0.719569000     -0.151361000
N       -0.193068000      3.197059000      0.157528000
Si      -1.377974000      3.860695000     -0.989949000
H       -2.725057000      3.325459000     -0.628906000
C       -1.016190000      3.253900000     -2.760142000
H       -0.951723000      2.159754000     -2.831471000
H       -0.081149000      3.668081000     -3.150873000
H       -1.831516000      3.561565000     -3.427003000
C       -1.545111000      5.750960000     -1.049236000
H       -1.757697000      6.173468000     -0.061007000
H       -2.383769000      6.009013000     -1.708356000
H       -0.649840000      6.243800000     -1.442918000
Si       1.373931000      4.065311000      0.314053000
H        2.269441000      3.193668000      1.128176000
C        1.323323000      5.782471000      1.121906000
H        0.991933000      5.728941000      2.161083000
H        0.689833000      6.493869000      0.582622000
H        2.345040000      6.184588000      1.119293000
C        2.175020000      4.318931000     -1.394070000
H        3.182846000      4.726942000     -1.248173000
H        1.618997000      5.036602000     -2.009229000
H        2.278896000      3.386648000     -1.958215000
N        0.162785000     -1.676997000      0.597007000
C        0.254140000     -2.640195000     -0.529963000
H       -0.755739000     -3.004216000     -0.734173000
H        0.871296000     -3.509064000     -0.257742000
C        0.827931000     -2.017946000     -1.805733000
H        1.868192000     -1.726853000     -1.684353000
H        0.762982000     -2.739914000     -2.629638000
O        0.116900000     -0.814104000     -2.180433000
C       -0.978609000     -1.050199000     -3.075164000
H       -1.398743000     -0.079527000     -3.337363000
H       -1.757696000     -1.657449000     -2.603600000
H       -0.608981000     -1.542164000     -3.983041000
O        2.156763000      0.364342000     -0.196213000
C        3.071125000     -0.584178000      0.036284000
C        2.708351000     -1.683706000      0.853688000
C        1.352361000     -1.725010000      1.514150000
H        1.285016000     -2.644980000      2.116356000
H        1.232793000     -0.881782000      2.207659000
C        4.378956000     -0.563949000     -0.540077000
C        5.232489000     -1.635084000     -0.253382000
H        6.225336000     -1.621132000     -0.686119000
C        4.892315000     -2.731546000      0.555300000
C        3.607492000     -2.727359000      1.096944000
H        3.276657000     -3.543548000      1.732264000
C        4.854591000      0.600279000     -1.433760000
C        3.929299000      0.744923000     -2.666793000
H        3.967916000     -0.160476000     -3.286443000
H        4.254317000      1.588585000     -3.289689000
H        2.892798000      0.911516000     -2.369578000
C        6.286667000      0.395600000     -1.971011000
H        6.374241000     -0.506931000     -2.587569000
H        7.026692000      0.334933000     -1.164833000
H        6.558973000      1.251103000     -2.600167000
C        5.914726000     -3.854062000      0.809578000
C        5.345308000     -4.967201000      1.710081000
H        6.103295000     -5.743694000      1.865956000
H        4.468661000     -5.447712000      1.259631000
H        5.056560000     -4.584998000      2.695961000
C        7.165887000     -3.267923000      1.506752000
H        7.909568000     -4.053703000      1.691428000
H        6.900114000     -2.817194000      2.469916000
H        7.643570000     -2.492987000      0.897753000
O       -2.084872000      0.155953000     -0.246979000
C       -2.873631000     -0.906331000     -0.058897000
C       -2.376935000     -2.005836000      0.696912000
C       -1.061987000     -1.910411000      1.434942000
H       -1.087913000     -1.085587000      2.157618000
H       -0.919730000     -2.837154000      2.013427000
C       -4.203187000     -0.989529000     -0.575191000
C       -4.903590000     -2.193611000     -0.403694000
H       -5.899753000     -2.257048000     -0.817482000
C       -4.403823000     -3.310178000      0.277292000
C       -3.131724000     -3.171878000      0.839262000
H       -2.704180000     -3.987580000      1.419422000
C       -4.907155000      0.225395000     -1.220476000
C       -6.343989000     -0.092384000     -1.686333000
H       -6.788128000      0.811835000     -2.118808000
H       -6.988902000     -0.409290000     -0.859220000
H       -6.366500000     -0.871084000     -2.458051000
C       -4.138596000      0.738064000     -2.459313000
H       -4.658321000      1.599544000     -2.898511000
H       -4.079701000     -0.042562000     -3.228803000
H       -3.128188000      1.045407000     -2.192501000
C       -5.194519000     -4.620806000      0.446357000
C       -5.441116000     -4.889082000      1.950457000
H       -4.501527000     -4.976347000      2.506666000
H       -5.999868000     -5.823358000      2.090039000
H       -6.020371000     -4.075061000      2.401375000
C       -4.386710000     -5.796942000     -0.152900000
H       -3.411005000     -5.908801000      0.332474000
H       -4.211366000     -5.644427000     -1.224496000
H       -4.930110000     -6.742371000     -0.029234000
C       -6.563121000     -4.576827000     -0.259984000
H       -7.208882000     -3.792104000      0.150330000
H       -6.459953000     -4.405226000     -1.337661000
H       -7.080787000     -5.533688000     -0.124786000
C       -5.006481000      1.348443000     -0.159524000
H       -5.627408000      1.021894000      0.683616000
H       -4.018798000      1.612887000      0.221508000
H       -5.465994000      2.247556000     -0.590813000
C        4.856837000      1.905624000     -0.604978000
H        3.872348000      2.109476000     -0.183364000
H        5.573004000      1.828949000      0.222197000
H        5.154770000      2.756720000     -1.231219000
C        6.335157000     -4.495052000     -0.534715000
H        5.469514000     -4.931114000     -1.047440000
H        6.787789000     -3.762050000     -1.210823000
H        7.069486000     -5.293650000     -0.369035000
C       -1.341942000      4.196825000      3.050468000
C       -2.067845000      3.070523000      2.295445000
H       -1.342772000      5.152275000      2.513887000
H       -2.565792000      2.354357000      2.957120000
H       -2.729539000      3.336923000      1.474931000
O       -0.056188000      3.517136000      2.822881000
C       -0.648110000      2.583030000      1.972015000
O       -0.210465000      1.385001000      1.966401000
C       -1.615195000      4.393343000      4.525937000
H       -0.865821000      5.054439000      4.974659000
H       -2.602389000      4.849551000      4.667064000
H       -1.592619000      3.435628000      5.056308000
112
TS[2c-3c], E = -2106.08577053 a.u., Imaginary frequency = i232.97
Y       -0.015123000      0.994718000      0.197221000
N        0.094957000     -1.578332000      0.609762000
C        0.146164000     -2.324045000     -0.671467000
H       -0.870396000     -2.649907000     -0.908001000
H        0.770548000     -3.225665000     -0.585030000
C        0.682108000     -1.470694000     -1.822602000
H        1.714927000     -1.171919000     -1.653499000
H        0.627773000     -2.028767000     -2.765925000
O       -0.065643000     -0.238483000     -1.966134000
C       -1.241420000     -0.359965000     -2.781963000
H       -1.678419000      0.634908000     -2.860760000
H       -1.972559000     -1.038499000     -2.331305000
H       -0.957362000     -0.715391000     -3.779702000
O        2.097815000      0.577339000      0.239475000
C        3.025135000     -0.378902000      0.301616000
C        2.659927000     -1.636243000      0.838695000
C        1.303034000     -1.813056000      1.470494000
H        1.240226000     -2.832878000      1.883207000
H        1.198206000     -1.124731000      2.323185000
C        4.358552000     -0.192799000     -0.173557000
C        5.228345000     -1.285308000     -0.100892000
H        6.241272000     -1.152072000     -0.461604000
C        4.880633000     -2.548499000      0.409241000
C        3.576149000     -2.693374000      0.880244000
H        3.245860000     -3.636821000      1.305314000
C        4.823870000      1.159538000     -0.751638000
C        4.019336000      1.478523000     -2.034922000
H        4.197241000      0.715085000     -2.803198000
H        4.327685000      2.447900000     -2.447526000
H        2.948401000      1.517714000     -1.827181000
C        6.317526000      1.155986000     -1.137896000
H        6.543481000      0.425487000     -1.923745000
H        6.964172000      0.947087000     -0.277756000
H        6.591780000      2.145082000     -1.522801000
C        5.921546000     -3.682704000      0.436189000
C        5.352323000     -4.982294000      1.036975000
H        6.122996000     -5.761817000      1.033800000
H        4.499833000     -5.358334000      0.459173000
H        5.027399000     -4.842748000      2.074455000
C        7.138460000     -3.254304000      1.291417000
H        7.893173000     -4.050752000      1.314686000
H        6.834884000     -3.041921000      2.323005000
H        7.617509000     -2.353539000      0.893719000
O       -2.102256000      0.464077000      0.447037000
C       -2.933346000     -0.574281000      0.392409000
C       -2.451637000     -1.853389000      0.777711000
C       -1.098406000     -1.973965000      1.430271000
H       -1.064710000     -1.338037000      2.326165000
H       -0.962431000     -3.011708000      1.775913000
C       -4.290863000     -0.450737000     -0.024594000
C       -5.051366000     -1.624967000     -0.131671000
H       -6.074765000     -1.534139000     -0.468173000
C       -4.573796000     -2.906263000      0.178815000
C       -3.261780000     -2.983706000      0.657363000
H       -2.849327000     -3.944055000      0.961528000
C       -4.923105000      0.931796000     -0.297395000
C       -6.419215000      0.836478000     -0.660968000
H       -6.818581000      1.846040000     -0.813182000
H       -7.007251000      0.367071000      0.135838000
H       -6.586681000      0.274486000     -1.587490000
C       -4.211151000      1.644004000     -1.471531000
H       -4.683388000      2.615940000     -1.667487000
H       -4.284016000      1.048182000     -2.390517000
H       -3.157615000      1.813502000     -1.243292000
C       -5.427027000     -4.181106000      0.040926000
C       -5.590112000     -4.851933000      1.426129000
H       -4.622790000     -5.124042000      1.862250000
H       -6.188139000     -5.768467000      1.343918000
H       -6.094074000     -4.178165000      2.128607000
C       -4.728368000     -5.170878000     -0.922267000
H       -3.730081000     -5.447724000     -0.566058000
H       -4.616986000     -4.730822000     -1.920444000
H       -5.314010000     -6.093701000     -1.021574000
C       -6.834062000     -3.891119000     -0.515979000
H       -7.404870000     -3.226795000      0.142765000
H       -6.792356000     -3.432016000     -1.510549000
H       -7.396696000     -4.827541000     -0.607377000
C       -4.811348000      1.804511000      0.977611000
H       -5.370316000      1.350192000      1.804647000
H       -3.769959000      1.917399000      1.286338000
H       -5.235358000      2.800708000      0.793167000
C        4.622459000      2.282458000      0.295171000
H        3.579914000      2.357181000      0.607373000
H        5.235490000      2.090368000      1.184323000
H        4.932254000      3.248743000     -0.123544000
C        6.396173000     -3.990281000     -1.004212000
H        5.558075000     -4.320356000     -1.629472000
H        6.841639000     -3.111176000     -1.481680000
H        7.151550000     -4.786471000     -0.999866000
C       -0.571841000      5.702796000      1.473462000
C       -1.575715000      4.538243000      1.361873000
H       -0.559647000      6.374495000      0.608411000
H       -2.134769000      4.322926000      2.276463000
H       -2.247457000      4.541347000      0.503382000
O        0.547675000      4.748572000      1.368656000
C       -0.317685000      3.668026000      1.239285000
O       -0.066120000      2.561628000      1.812522000
C       -0.515179000      6.478766000      2.772763000
H        0.394019000      7.087593000      2.819825000
H       -1.380852000      7.147706000      2.849714000
H       -0.520347000      5.798716000      3.631222000
O       -0.236954000      3.152129000     -0.500175000
C       -0.111316000      4.117937000     -1.539017000
H       -0.694034000      5.005476000     -1.246051000
C        1.347013000      4.537449000     -1.744437000
H        1.946330000      3.681429000     -2.073771000
H        1.418640000      5.321304000     -2.509292000
H        1.771234000      4.914306000     -0.811154000
C       -0.730310000      3.564386000     -2.825783000
H       -0.172692000      2.684504000     -3.171300000
H       -1.775193000      3.278839000     -2.663545000
H       -0.697657000      4.315001000     -3.624753000
122
TS[3b-4b], E = -2706.91701629 a.u.,Imaginary frequency = i35.41
Y        0.017600000      0.501500000      0.139800000
N        0.743000000      3.674100000     -0.027100000
Si      -0.690100000      4.341400000     -0.857000000
H       -1.859100000      3.915600000     -0.031300000
C       -0.893400000      3.626800000     -2.603800000
H       -0.217300000      4.100900000     -3.321200000
H       -1.921900000      3.792600000     -2.945400000
H       -0.703100000      2.547600000     -2.638800000
C       -0.712900000      6.233700000     -0.996300000
H       -0.623300000      6.712700000     -0.015400000
H       -1.661900000      6.559200000     -1.440900000
H        0.097000000      6.610800000     -1.631000000
Si       2.411800000      4.163700000     -0.500600000
H        3.369300000      3.088700000     -0.136200000
C        2.998500000      5.828500000      0.189800000
H        3.952200000      6.097400000     -0.282400000
H        3.160800000      5.777700000      1.269000000
H        2.287600000      6.636300000     -0.018800000
C        2.478300000      4.305200000     -2.396600000
H        2.169200000      3.381500000     -2.897500000
H        3.524100000      4.491000000     -2.672900000
H        1.887400000      5.134200000     -2.802000000
N       -0.360000000     -1.975000000      0.574700000
C       -0.480100000     -2.706400000     -0.714900000
H       -1.544700000     -2.785500000     -0.950000000
H       -0.085300000     -3.729100000     -0.624800000
C        0.242600000     -2.014700000     -1.874100000
H        1.314300000     -1.945600000     -1.701700000
H        0.074300000     -2.576500000     -2.801500000
O       -0.215900000     -0.652600000     -2.068400000
C       -1.372600000     -0.552600000     -2.914600000
H       -1.594100000      0.507300000     -3.036100000
H       -2.239200000     -1.047400000     -2.465300000
H       -1.145700000     -0.991900000     -3.893100000
O        2.027700000     -0.287400000      0.192900000
C        2.735800000     -1.420000000      0.212100000
C        2.126700000     -2.579900000      0.746900000
C        0.782900000     -2.469600000      1.415400000
H        0.508700000     -3.456800000      1.819400000
H        0.841800000     -1.783000000      2.272900000
C        4.063600000     -1.520700000     -0.303900000
C        4.666100000     -2.783100000     -0.296000000
H        5.669500000     -2.866200000     -0.695500000
C        4.064800000     -3.953100000      0.199200000
C        2.783000000     -3.815600000      0.730000000
H        2.267200000     -4.672700000      1.153200000
C        4.831100000     -0.281100000     -0.804800000
C        4.079600000      0.390200000     -1.979500000
H        3.980200000     -0.305500000     -2.823100000
H        4.635900000      1.267500000     -2.332300000
H        3.083200000      0.715100000     -1.678200000
C        6.246600000     -0.625100000     -1.313600000
H        6.225600000     -1.314500000     -2.166300000
H        6.872200000     -1.066800000     -0.529700000
H        6.741100000      0.294900000     -1.646000000
C        4.823100000     -5.291900000      0.150900000
C        3.998100000     -6.450600000      0.743400000
H        4.572800000     -7.382300000      0.687100000
H        3.061600000     -6.606500000      0.194900000
H        3.751900000     -6.278200000      1.797600000
C        6.136500000     -5.178400000      0.961700000
H        6.691100000     -6.124900000      0.931300000
H        5.927800000     -4.939200000      2.010800000
H        6.792200000     -4.395700000      0.566100000
O       -2.146600000      0.365700000      0.183100000
C       -3.163900000     -0.493800000      0.244900000
C       -2.919200000     -1.797800000      0.752200000
C       -1.601600000     -2.117000000      1.410100000
H       -1.449000000     -1.460000000      2.279000000
H       -1.644900000     -3.146000000      1.800600000
C       -4.491700000     -0.158800000     -0.154000000
C       -5.457900000     -1.176100000     -0.133800000
H       -6.457800000     -0.924600000     -0.458400000
C       -5.216100000     -2.490000000      0.290300000
C       -3.926300000     -2.764500000      0.754000000
H       -3.687300000     -3.751600000      1.145300000
C       -4.883700000      1.287200000     -0.526600000
C       -6.386700000      1.433000000     -0.843700000
H       -6.604500000      2.482500000     -1.073300000
H       -7.017600000      1.145300000      0.004800000
H       -6.688900000      0.838100000     -1.714000000
C       -4.107200000      1.765500000     -1.773800000
H       -4.398100000      2.792000000     -2.032500000
H       -4.327800000      1.126900000     -2.639100000
H       -3.033100000      1.750700000     -1.590100000
C       -6.295500000     -3.588400000      0.294700000
C       -6.535700000     -4.076600000      1.743600000
H       -5.623200000     -4.485400000      2.191100000
H       -7.299000000     -4.864900000      1.764100000
H       -6.878900000     -3.253400000      2.380800000
C       -5.824700000     -4.782500000     -0.570100000
H       -4.886000000     -5.207700000     -0.198500000
H       -5.663400000     -4.472600000     -1.609400000
H       -6.575900000     -5.582500000     -0.566900000
C       -7.640600000     -3.094200000     -0.271100000
H       -8.059300000     -2.276200000      0.326100000
H       -7.543600000     -2.746100000     -1.306000000
H       -8.368500000     -3.913600000     -0.263600000
C       -4.571400000      2.218000000      0.671600000
H       -5.163800000      1.925200000      1.547000000
H       -3.514100000      2.176200000      0.940800000
H       -4.827200000      3.256400000      0.423500000
C        4.989700000      0.711400000      0.372500000
H        4.021900000      1.005600000      0.782300000
H        5.581200000      0.255300000      1.176000000
H        5.513200000      1.617100000      0.041000000
C        5.161600000     -5.647100000     -1.316700000
H        4.248400000     -5.750400000     -1.914700000
H        5.782900000     -4.878000000     -1.787800000
H        5.710200000     -6.596300000     -1.367500000
C        1.296700000      4.406000000      3.083000000
C       -0.071400000      4.363900000      2.381400000
H        1.791700000      5.384900000      3.038900000
H       -0.895800000      3.949500000      2.965600000
H       -0.375100000      5.307500000      1.922900000
O        1.874100000      3.513400000      2.088000000
C        0.579200000      3.318800000      1.423100000
O        0.115900000      2.064900000      1.563800000
C        1.388200000      3.828700000      4.484000000
H        2.435900000      3.686300000      4.772000000
H        0.920800000      4.506800000      5.209500000
H        0.882200000      2.858700000      4.529900000
112
TS[3c-4c], E = -2106.08299483 a.u., Imaginary frequency = i45.55
Y       -0.010700000      0.726300000     -0.649100000
N       -0.034900000     -1.951700000     -0.548600000
C       -0.014700000     -2.386300000      0.865700000
H        1.026300000     -2.566900000      1.149600000
H       -0.563900000     -3.330100000      1.009700000
C       -0.613900000     -1.326100000      1.787100000
H       -1.664400000     -1.146600000      1.555500000
H       -0.529800000     -1.622200000      2.839500000
O        0.048100000     -0.046400000      1.613800000
C        1.242300000      0.139400000      2.399400000
H        1.573600000      1.160800000      2.212200000
H        2.022000000     -0.569200000      2.101900000
H        0.998100000      0.017400000      3.460200000
O       -2.046600000      0.241400000     -1.075100000
C       -2.976000000     -0.670000000     -0.761500000
C       -2.604500000     -2.034500000     -0.751300000
C       -1.251200000     -2.435500000     -1.280600000
H       -1.205100000     -3.535700000     -1.339400000
H       -1.143800000     -2.057300000     -2.306200000
C       -4.312000000     -0.308200000     -0.420600000
C       -5.178000000     -1.340700000     -0.044000000
H       -6.194000000     -1.078100000      0.224200000
C       -4.823900000     -2.700600000      0.006900000
C       -3.518700000     -3.021600000     -0.365600000
H       -3.187800000     -4.056000000     -0.380400000
C       -4.788500000      1.159400000     -0.466200000
C       -4.014500000      2.007000000      0.572900000
H       -4.143300000      1.595800000      1.582500000
H       -4.392500000      3.036800000      0.578000000
H       -2.948500000      2.051700000      0.344700000
C       -6.290600000      1.296000000     -0.140700000
H       -6.527700000      0.966000000      0.877700000
H       -6.917100000      0.730500000     -0.840500000
H       -6.580300000      2.350200000     -0.217900000
C       -5.863200000     -3.752800000      0.435600000
C       -5.279800000     -5.178900000      0.441100000
H       -6.047500000     -5.893600000      0.759400000
H       -4.435100000     -5.270700000      1.134300000
H       -4.938500000     -5.483700000     -0.555000000
C       -7.061400000     -3.730100000     -0.543800000
H       -7.814600000     -4.472100000     -0.249400000
H       -6.735700000     -3.961800000     -1.564400000
H       -7.549700000     -2.750100000     -0.564900000
O        1.982500000      0.195100000     -1.240300000
C        2.902400000     -0.713400000     -0.894500000
C        2.513100000     -2.074500000     -0.807400000
C        1.149500000     -2.483100000     -1.300900000
H        1.022200000     -2.132800000     -2.333000000
H        1.090600000     -3.583900000     -1.327600000
C        4.252100000     -0.360500000     -0.613400000
C        5.111700000     -1.380300000     -0.175700000
H        6.132700000     -1.112400000      0.057000000
C        4.735500000     -2.723200000     -0.029400000
C        3.418500000     -3.044600000     -0.374700000
H        3.079000000     -4.077700000     -0.328300000
C        4.765300000      1.083900000     -0.804700000
C        6.280900000      1.206600000     -0.541300000
H        6.595500000      2.239400000     -0.730300000
H        6.867900000      0.557800000     -1.201300000
H        6.544100000      0.969700000      0.496500000
C        4.053000000      2.052100000      0.170000000
H        4.466700000      3.063600000      0.064100000
H        4.206700000      1.738500000      1.210700000
H        2.980800000      2.110500000     -0.023300000
C        5.702400000     -3.821100000      0.452400000
C        5.885900000     -4.877300000     -0.664300000
H        4.934600000     -5.344800000     -0.940800000
H        6.565800000     -5.673400000     -0.335200000
H        6.307300000     -4.420900000     -1.567200000
C        5.122700000     -4.510600000      1.710800000
H        4.146700000     -4.966900000      1.512000000
H        4.995200000     -3.790200000      2.527700000
H        5.794800000     -5.304400000      2.060600000
C        7.092300000     -3.263900000      0.815300000
H        7.585700000     -2.802600000     -0.047700000
H        7.035400000     -2.516600000      1.615200000
H        7.737200000     -4.077400000      1.167500000
C        4.514500000      1.537200000     -2.264300000
H        5.063800000      0.897100000     -2.965700000
H        3.453000000      1.494600000     -2.514900000
H        4.865500000      2.567800000     -2.405000000
C       -4.569700000      1.743200000     -1.883700000
H       -3.517600000      1.704400000     -2.170700000
H       -5.155100000      1.185100000     -2.625100000
H       -4.897800000      2.789900000     -1.912800000
C       -6.368800000     -3.438400000      1.863900000
H       -5.543100000     -3.461400000      2.585100000
H       -6.834200000     -2.448900000      1.922600000
H       -7.116300000     -4.177300000      2.179300000
C       -0.402100000      5.847900000     -0.565500000
C        0.953000000      5.118200000     -0.598400000
H       -0.440800000      6.691600000      0.137700000
H        1.384000000      4.953500000     -1.588300000
H        1.714800000      5.512300000      0.079200000
O       -1.047800000      4.682900000      0.025000000
C        0.167600000      3.888500000     -0.065900000
O        0.068400000      2.834300000     -0.876700000
C       -1.025700000      6.237400000     -1.893800000
H       -2.077700000      6.512400000     -1.757600000
H       -0.500100000      7.096900000     -2.328900000
H       -0.977900000      5.401000000     -2.599300000
O        0.539400000      3.377000000      1.222600000
C        0.442700000      4.258300000      2.359500000
H        0.361500000      5.290400000      2.001100000
C       -0.813500000      3.924000000      3.163100000
H       -0.777700000      2.885300000      3.514700000
H       -0.902100000      4.578900000      4.038800000
H       -1.699900000      4.050400000      2.536800000
C        1.726200000      4.124100000      3.178100000
H        1.834000000      3.106900000      3.573400000
H        2.605400000      4.346400000      2.564600000
H        1.713300000      4.813500000      4.030400000
117
TS[4a-5a], E = -2360.86585259 a.u., Imaginary frequency = i9.68
Y        0.253704000      0.167870000     -0.196665000
N        0.114917000     -2.413294000     -0.403332000
C        0.270199000     -3.015681000      0.935603000
H        1.339399000     -3.022213000      1.168317000
H       -0.078538000     -4.062704000      0.949034000
C       -0.463790000     -2.248919000      2.027882000
H       -1.551175000     -2.322399000      1.933024000
H       -0.158769000     -2.634010000      3.009463000
O       -0.088489000     -0.855563000      1.946618000
C       -0.471281000     -0.092963000      3.107546000
H       -0.171138000      0.935863000      2.910866000
H        0.047755000     -0.486466000      3.988931000
H       -1.556215000     -0.152921000      3.253709000
O       -1.657470000     -0.019582000     -1.173247000
C       -2.677948000     -0.775260000     -0.734098000
C       -2.458276000     -2.161501000     -0.536959000
C       -1.184153000     -2.780752000     -1.058293000
H       -1.279052000     -3.878844000     -1.041173000
H       -1.071148000     -2.482586000     -2.106675000
C       -3.977298000     -0.242024000     -0.476752000
C       -4.935119000     -1.111000000      0.056547000
H       -5.918038000     -0.709973000      0.272194000
C       -4.720081000     -2.476042000      0.319110000
C       -3.464961000     -2.983167000     -0.014650000
H       -3.246941000     -4.040804000      0.106235000
C       -4.330154000      1.225079000     -0.800726000
C       -3.511345000      2.189023000      0.088249000
H       -3.689755000      1.981347000      1.151875000
H       -3.810957000      3.226425000     -0.105337000
H       -2.442204000      2.118199000     -0.112797000
C       -5.822735000      1.536176000     -0.560193000
H       -6.107595000      1.428844000      0.493501000
H       -6.479863000      0.896814000     -1.161189000
H       -6.021735000      2.575088000     -0.846349000
C       -5.852726000     -3.334782000      0.910588000
C       -5.424736000     -4.799820000      1.120938000
H       -6.254451000     -5.371094000      1.553048000
H       -4.574332000     -4.881245000      1.808481000
H       -5.148122000     -5.283666000      0.177094000
C       -7.070066000     -3.325405000     -0.045219000
H       -7.886079000     -3.934509000      0.363864000
H       -6.799331000     -3.733032000     -1.025948000
H       -7.456837000     -2.312837000     -0.200922000
O        2.171522000     -0.266237000     -1.052617000
C        3.071983000     -1.244167000     -0.870964000
C        2.624901000     -2.590294000     -0.916195000
C        1.206674000     -2.882993000     -1.327806000
H        1.002760000     -2.395107000     -2.288227000
H        1.089633000     -3.967748000     -1.483053000
C        4.452436000     -0.986633000     -0.640012000
C        5.293867000     -2.088638000     -0.423049000
H        6.340681000     -1.892034000     -0.239424000
C        4.868186000     -3.423991000     -0.432759000
C        3.512408000     -3.644039000     -0.693301000
H        3.125465000     -4.660131000     -0.744675000
C        5.014228000      0.450563000     -0.617463000
C        6.550083000      0.483705000     -0.466588000
H        6.890100000      1.525432000     -0.493354000
H        7.055801000     -0.049284000     -1.280125000
H        6.885298000      0.056116000      0.485572000
C        4.421023000      1.223974000      0.584721000
H        4.823074000      2.245451000      0.615467000
H        4.688001000      0.732422000      1.528915000
H        3.333074000      1.290667000      0.528349000
C        5.816524000     -4.613980000     -0.194305000
C        5.836891000     -5.520164000     -1.448810000
H        4.840126000     -5.907166000     -1.686775000
H        6.500481000     -6.380308000     -1.293008000
H        6.196675000     -4.966412000     -2.323604000
C        5.322751000     -5.438524000      1.018813000
H        4.308704000     -5.823048000      0.863493000
H        5.313212000     -4.827153000      1.928916000
H        5.981126000     -6.298769000      1.193953000
C        7.262740000     -4.167405000      0.093154000
H        7.692473000     -3.610010000     -0.746874000
H        7.325395000     -3.538013000      0.988355000
H        7.894327000     -5.047380000      0.262096000
C        4.672426000      1.179042000     -1.940197000
H        5.136996000      0.667004000     -2.791877000
H        3.594891000      1.213689000     -2.108044000
H        5.058710000      2.206155000     -1.915182000
C       -4.035485000      1.516533000     -2.293174000
H       -2.985981000      1.336213000     -2.532511000
H       -4.654948000      0.882471000     -2.939659000
H       -4.269261000      2.563530000     -2.523812000
C       -6.279513000     -2.759981000      2.282379000
H       -5.441869000     -2.774689000      2.990235000
H       -6.626229000     -1.724703000      2.198832000
H       -7.096964000     -3.352605000      2.712218000
C        0.855653000      4.634037000     -0.884085000
C        1.656461000      4.160703000      0.341199000
H        0.583223000      5.698553000     -0.840364000
H        2.484281000      3.490245000      0.102558000
H        1.996817000      4.935985000      1.031309000
O       -0.284016000      3.816985000     -0.503416000
C        0.372160000      3.382588000      0.749411000
O        0.502413000      2.021435000      0.775506000
C        1.378948000      4.299655000     -2.269734000
H        0.599754000      4.461650000     -3.023917000
H        2.235822000      4.938006000     -2.520630000
H        1.702102000      3.253842000     -2.325702000
C       -0.389229000      3.875211000      1.991168000
H        0.229709000      3.635198000      2.869544000
H       -1.288202000      3.246901000      2.075789000
Si      -1.009663000      5.675801000      2.199343000
C        0.393257000      6.962321000      2.174958000
H        0.844480000      7.072163000      1.182861000
H        0.002006000      7.944575000      2.467780000
H        1.191555000      6.703140000      2.880869000
C       -2.307505000      6.116462000      0.890798000
H       -1.907933000      5.970660000     -0.117027000
H       -3.188022000      5.470754000      0.988375000
H       -2.640226000      7.156482000      0.993111000
C       -1.815454000      5.737417000      3.923372000
H       -1.089072000      5.517003000      4.715142000
H       -2.234396000      6.730563000      4.125886000
H       -2.632469000      5.010665000      4.008473000
122
TS[4b-5b], E = -2706.92219052 a.u., Imaginary frequency = i27.71
Y       -0.083400000     -0.271800000     -0.496900000
N        2.098700000     -3.853700000      0.493200000
Si       1.637300000     -3.990900000      2.201400000
H        0.147200000     -4.168300000      2.203500000
C        2.047500000     -2.464300000      3.248700000
H        1.586600000     -1.569600000      2.817900000
H        3.128300000     -2.291600000      3.305900000
H        1.673300000     -2.592900000      4.272800000
C        2.359400000     -5.528600000      3.045200000
H        2.238700000     -6.420800000      2.420800000
H        1.813400000     -5.701500000      3.981300000
H        3.419100000     -5.425500000      3.296000000
Si       3.732300000     -3.981800000     -0.199000000
H        4.115800000     -2.726000000     -0.912400000
C        3.964000000     -5.449100000     -1.376200000
H        3.422800000     -5.304900000     -2.315200000
H        3.627000000     -6.387800000     -0.920600000
H        5.029200000     -5.557700000     -1.617500000
C        5.000100000     -4.199700000      1.200300000
H        4.907900000     -3.444900000      1.988800000
H        5.999300000     -4.088200000      0.760200000
H        4.957400000     -5.190900000      1.662900000
N       -1.041000000      2.210700000     -0.511800000
C       -1.209000000      2.674700000      0.883900000
H       -2.236200000      2.454700000      1.189000000
H       -1.063800000      3.763100000      0.970100000
C       -0.239800000      1.974900000      1.834900000
H        0.797800000      2.205100000      1.590300000
H       -0.429900000      2.265200000      2.874600000
O       -0.357500000      0.531600000      1.728500000
C       -1.306300000     -0.082100000      2.622600000
H       -1.230700000     -1.159000000      2.465800000
H       -2.324700000      0.254400000      2.402900000
H       -1.036400000      0.159200000      3.656100000
O        1.638200000      0.902700000     -0.991200000
C        2.164500000      2.112500000     -0.752600000
C        1.307500000      3.237100000     -0.793200000
C       -0.101700000      3.074700000     -1.299200000
H       -0.557200000      4.073100000     -1.404200000
H       -0.071900000      2.631700000     -2.304100000
C        3.542600000      2.304100000     -0.440100000
C        3.956800000      3.605600000     -0.136200000
H        5.000100000      3.759900000      0.110300000
C        3.115600000      4.731700000     -0.130100000
C        1.782700000      4.515300000     -0.477700000
H        1.083600000      5.345300000     -0.527200000
C        4.543000000      1.130400000     -0.430600000
C        4.169600000      0.130300000      0.689900000
H        4.170700000      0.628900000      1.667900000
H        4.900100000     -0.686800000      0.727200000
H        3.185900000     -0.312500000      0.524800000
C        5.990500000      1.594400000     -0.163300000
H        6.105900000      2.053400000      0.825900000
H        6.340200000      2.309100000     -0.917500000
H        6.657200000      0.725400000     -0.199100000
C        3.684200000      6.117100000      0.226700000
C        2.604600000      7.216000000      0.195200000
H        3.049500000      8.181300000      0.463300000
H        1.797200000      7.014900000      0.909400000
H        2.160300000      7.323800000     -0.801100000
C        4.789000000      6.503100000     -0.785900000
H        5.208000000      7.487800000     -0.543000000
H        4.386600000      6.546000000     -1.804500000
H        5.612200000      5.780800000     -0.783500000
O       -2.158900000     -0.555600000     -0.996600000
C       -3.340600000     -0.014500000     -0.670600000
C       -3.465800000      1.398200000     -0.692900000
C       -2.344800000      2.230400000     -1.255600000
H       -2.109000000      1.882700000     -2.269600000
H       -2.684300000      3.275100000     -1.347700000
C       -4.469900000     -0.798200000     -0.299800000
C       -5.633200000     -0.118400000      0.094000000
H       -6.485800000     -0.713200000      0.389400000
C       -5.764200000      1.276600000      0.123000000
C       -4.652600000      2.015200000     -0.294500000
H       -4.702600000      3.102000000     -0.330900000
C       -4.436100000     -2.341300000     -0.340300000
C       -5.800600000     -2.971800000      0.010100000
H       -5.723000000     -4.062300000     -0.069000000
H       -6.592700000     -2.647900000     -0.674900000
H       -6.116400000     -2.741100000      1.034400000
C       -3.407800000     -2.886100000      0.679800000
H       -3.410100000     -3.983800000      0.670400000
H       -3.666300000     -2.564400000      1.697200000
H       -2.393800000     -2.551900000      0.453600000
C       -7.054200000      1.994000000      0.562200000
C       -7.604200000      2.839600000     -0.611800000
H       -6.883300000      3.595900000     -0.940800000
H       -8.522500000      3.361600000     -0.314400000
H       -7.837300000      2.204600000     -1.474100000
C       -6.748000000      2.926700000      1.758600000
H       -5.994500000      3.679900000      1.503200000
H       -6.372300000      2.353700000      2.614700000
H       -7.654100000      3.457300000      2.077100000
C       -8.157100000      1.009400000      0.996600000
H       -8.456200000      0.345200000      0.177900000
H       -7.840300000      0.387600000      1.841900000
H       -9.047200000      1.566600000      1.311300000
C       -4.066900000     -2.817000000     -1.766200000
H       -4.828000000     -2.496200000     -2.488100000
H       -3.103500000     -2.412200000     -2.080200000
H       -4.014800000     -3.913000000     -1.798400000
C        4.537300000      0.418000000     -1.805200000
H        3.548200000      0.028100000     -2.049700000
H        4.843700000      1.112800000     -2.597400000
H        5.244300000     -0.420400000     -1.798500000
C        4.289000000      6.082900000      1.650800000
H        3.525700000      5.823000000      2.393900000
H        5.096800000      5.348000000      1.732700000
H        4.702700000      7.063700000      1.917500000
C        0.636100000     -4.307400000     -2.253100000
C        0.009000000     -4.485000000     -0.861600000
H        1.232000000     -5.170100000     -2.576000000
H       -1.033700000     -4.170600000     -0.786600000
H        0.140600000     -5.467500000     -0.404300000
O        1.521900000     -3.256400000     -1.762600000
C        1.018700000     -3.393600000     -0.380700000
O        0.461200000     -2.234000000      0.050900000
C       -0.241900000     -3.831000000     -3.395500000
H        0.373200000     -3.504100000     -4.242400000
H       -0.894200000     -4.643000000     -3.740700000
H       -0.877300000     -2.994000000     -3.083400000
112
TS[4c-5c], E = -2106.08258104 a.u., Imaginary frequency = i48.92
Y        0.300248000      0.186590000     -0.196164000
N        0.100940000     -2.370439000     -0.288269000
C        0.212898000     -2.923726000      1.077250000
H        1.275512000     -2.923149000      1.340383000
H       -0.138568000     -3.969018000      1.113586000
C       -0.550509000     -2.113581000      2.115334000
H       -1.634907000     -2.196322000      1.995512000
H       -0.271748000     -2.457550000      3.120018000
O       -0.172931000     -0.729485000      1.980563000
C       -0.590002000      0.082603000      3.099754000
H       -0.277528000      1.104234000      2.885221000
H       -0.104088000     -0.286658000      4.010318000
H       -1.679600000      0.026407000      3.208932000
O       -1.636395000      0.045931000     -1.118014000
C       -2.682493000     -0.700851000     -0.724960000
C       -2.477658000     -2.083293000     -0.487825000
C       -1.195977000     -2.729886000     -0.956429000
H       -1.307329000     -3.825433000     -0.912821000
H       -1.056460000     -2.462280000     -2.009897000
C       -3.994440000     -0.163491000     -0.560498000
C       -4.980558000     -1.017006000     -0.054244000
H       -5.973698000     -0.611155000      0.094078000
C       -4.780628000     -2.372310000      0.262016000
C       -3.511513000     -2.889230000      0.005373000
H       -3.303688000     -3.943904000      0.163431000
C       -4.332606000      1.290033000     -0.954415000
C       -3.582158000      2.285119000     -0.040933000
H       -3.827020000      2.102079000      1.013168000
H       -3.882946000      3.313778000     -0.279926000
H       -2.501045000      2.224965000     -0.167027000
C       -5.840136000      1.595957000     -0.826568000
H       -6.193144000      1.526461000      0.209270000
H       -6.451697000      0.928219000     -1.444638000
H       -6.026063000      2.621554000     -1.165268000
C       -5.942599000     -3.213501000      0.820891000
C       -5.526004000     -4.670469000      1.099905000
H       -6.376900000     -5.228449000      1.507548000
H       -4.711619000     -4.728128000      1.831959000
H       -5.202266000     -5.184282000      0.187344000
C       -7.108919000     -3.236906000     -0.196179000
H       -7.944788000     -3.833940000      0.189966000
H       -6.788456000     -3.675375000     -1.148225000
H       -7.487360000     -2.230550000     -0.404052000
O        2.099521000     -0.286340000     -1.266147000
C        3.033239000     -1.212002000     -0.987475000
C        2.611344000     -2.555924000     -0.807536000
C        1.195178000     -2.925742000     -1.160438000
H        0.979825000     -2.557183000     -2.169075000
H        1.096112000     -4.022886000     -1.184936000
C        4.420274000     -0.910243000     -0.886449000
C        5.288132000     -1.954774000     -0.531603000
H        6.339990000     -1.723297000     -0.442257000
C        4.885486000     -3.275915000     -0.293568000
C        3.524476000     -3.551050000     -0.456672000
H        3.154041000     -4.567424000     -0.335357000
C        4.966297000      0.507492000     -1.159036000
C        6.508872000      0.559275000     -1.144224000
H        6.835744000      1.577903000     -1.383296000
H        6.951380000     -0.112757000     -1.888866000
H        6.925747000      0.307515000     -0.162182000
C        4.463606000      1.480137000     -0.066892000
H        4.838125000      2.494203000     -0.262669000
H        4.830531000      1.174603000      0.921008000
H        3.374344000      1.519374000     -0.023187000
C        5.863998000     -4.397180000      0.102002000
C        5.821011000     -5.525486000     -0.956447000
H        4.819441000     -5.959430000     -1.048914000
H        6.510074000     -6.335357000     -0.685076000
H        6.112224000     -5.146905000     -1.942953000
C        5.455737000     -4.976812000      1.477656000
H        4.439012000     -5.384816000      1.458969000
H        5.491263000     -4.202761000      2.253334000
H        6.134484000     -5.786771000      1.773959000
C        7.318964000     -3.900422000      0.207265000
H        7.684048000     -3.503698000     -0.746920000
H        7.429902000     -3.118173000      0.966916000
H        7.973887000     -4.732385000      0.491191000
C        4.511383000      0.994135000     -2.556944000
H        4.909168000      0.338032000     -3.341073000
H        3.423564000      1.005633000     -2.641005000
H        4.890562000      2.007233000     -2.743832000
C       -3.938745000      1.535766000     -2.431825000
H       -2.875606000      1.349776000     -2.593674000
H       -4.512900000      0.880604000     -3.098808000
H       -4.157439000      2.574596000     -2.710592000
C       -6.440097000     -2.596164000      2.149853000
H       -5.639110000     -2.583683000      2.898775000
H       -6.786321000     -1.566085000      2.015117000
H       -7.276085000     -3.179060000      2.556757000
C        0.670891000      4.463920000     -0.755941000
C        1.601928000      4.233786000      0.446890000
H        0.220730000      5.465783000     -0.781428000
H        2.567888000      3.781661000      0.216095000
H        1.747155000      5.098040000      1.098396000
O       -0.299983000      3.507482000     -0.237354000
C        0.553922000      3.186066000      0.931594000
O        0.925937000      1.903555000      0.924317000
C        1.180225000      4.091908000     -2.137454000
H        0.352675000      4.056765000     -2.855580000
H        1.906544000      4.834729000     -2.490800000
H        1.673650000      3.113102000     -2.126960000
C        0.163832000      5.333911000      3.588635000
H        1.228251000      5.407503000      3.342837000
H       -0.202709000      6.336323000      3.840049000
H        0.067133000      4.699517000      4.477280000
C       -2.120391000      4.607956000      2.750997000
H       -2.550819000      5.586743000      2.994153000
H       -2.660146000      4.189344000      1.897812000
H       -2.266620000      3.946826000      3.613609000
O       -0.123569000      3.421901000      2.141427000
C       -0.633462000      4.736580000      2.427582000
H       -0.526663000      5.369238000      1.538979000
117
TS_iso_a, E = -2360.88317522 a.u., Imaginary frequency = i6.70
Y       -0.296716000     -0.405815000     -0.476106000
N       -1.990152000      1.593540000     -0.333959000
C       -2.312666000      1.799401000      1.090948000
H       -3.042926000      1.035952000      1.375001000
H       -2.780645000      2.784234000      1.264558000
C       -1.102091000      1.685675000      2.009723000
H       -0.384136000      2.496023000      1.854344000
H       -1.439816000      1.694673000      3.054251000
O       -0.432130000      0.425304000      1.763021000
C        0.575846000      0.120691000      2.742311000
H        1.036135000     -0.819175000      2.435909000
H        0.109176000      0.011044000      3.727976000
H        1.329403000      0.916285000      2.769254000
O        0.857491000      1.225716000     -1.307080000
C        1.065922000      2.483118000     -0.894704000
C       -0.055201000      3.294776000     -0.596747000
C       -1.429145000      2.817296000     -0.990926000
H       -2.150183000      3.640751000     -0.855653000
H       -1.410822000      2.581611000     -2.062200000
C        2.372716000      3.039767000     -0.747302000
C        2.468483000      4.335120000     -0.227611000
H        3.458046000      4.757148000     -0.099065000
C        1.369357000      5.135886000      0.130583000
C        0.105122000      4.588586000     -0.086668000
H       -0.790063000      5.169142000      0.118544000
C        3.634119000      2.252685000     -1.156109000
C        3.805258000      1.015254000     -0.245670000
H        3.919917000      1.322832000      0.802864000
H        4.700315000      0.454130000     -0.537829000
H        2.955327000      0.335846000     -0.325970000
C        4.920961000      3.095119000     -1.031292000
H        5.123942000      3.397300000      0.003245000
H        4.884393000      3.998028000     -1.652048000
H        5.774697000      2.496700000     -1.369324000
C        1.594863000      6.549099000      0.698033000
C        0.269789000      7.262715000      1.028537000
H        0.475773000      8.258099000      1.438837000
H       -0.314266000      6.711791000      1.775397000
H       -0.354514000      7.396284000      0.137565000
C        2.357131000      7.412713000     -0.335617000
H        2.529889000      8.422672000      0.057612000
H        1.784897000      7.502612000     -1.266119000
H        3.332122000      6.981275000     -0.585333000
O       -2.197811000     -1.360275000     -0.798407000
C       -3.506866000     -1.210703000     -0.562542000
C       -4.061884000      0.091915000     -0.634903000
C       -3.218126000      1.236140000     -1.127219000
H       -2.851992000      1.012226000     -2.138327000
H       -3.852520000      2.133387000     -1.211604000
C       -4.361793000     -2.301353000     -0.235248000
C       -5.710889000     -2.019119000      0.026829000
H       -6.357270000     -2.848055000      0.278642000
C       -6.273756000     -0.736390000     -0.015807000
C       -5.412071000      0.309943000     -0.356335000
H       -5.791632000      1.327591000     -0.426979000
C       -3.828575000     -3.745512000     -0.139226000
C       -4.945692000     -4.776100000      0.127602000
H       -4.507541000     -5.780494000      0.157754000
H       -5.706701000     -4.771748000     -0.661484000
H       -5.446051000     -4.610160000      1.088732000
C       -2.828293000     -3.838245000      1.038017000
H       -2.422202000     -4.854663000      1.119293000
H       -3.329107000     -3.598713000      1.984694000
H       -1.992950000     -3.148802000      0.903671000
C       -7.758917000     -0.455790000      0.279727000
C       -8.425702000      0.177879000     -0.964926000
H       -7.942744000      1.118876000     -1.249850000
H       -9.484117000      0.392385000     -0.769319000
H       -8.368806000     -0.499144000     -1.825029000
C       -7.874908000      0.524490000      1.471652000
H       -7.372879000      1.476038000      1.264943000
H       -7.422403000      0.096881000      2.374141000
H       -8.927585000      0.744468000      1.690557000
C       -8.540232000     -1.734374000      0.638519000
H       -8.529203000     -2.462361000     -0.180630000
H       -8.136699000     -2.221590000      1.533625000
H       -9.587549000     -1.482878000      0.842595000
C       -3.140671000     -4.156378000     -1.463876000
H       -3.861413000     -4.139006000     -2.290862000
H       -2.319173000     -3.482781000     -1.711897000
H       -2.747328000     -5.178177000     -1.384371000
C        3.522570000      1.804408000     -2.634291000
H        2.643742000      1.177709000     -2.792967000
H        3.452871000      2.677068000     -3.295742000
H        4.412930000      1.231484000     -2.921445000
C        2.427568000      6.462369000      1.999525000
H        1.902272000      5.873009000      2.760800000
H        3.401702000      5.992422000      1.827973000
H        2.607864000      7.463878000      2.410509000
C        1.700524000     -3.197900000     -0.184017000
C        2.968210000     -3.175835000      0.686148000
H        2.025407000     -3.373606000     -1.220132000
H        2.758700000     -2.653352000      1.629886000
H        3.255867000     -4.199272000      0.975387000
O        1.027362000     -1.965193000     -0.130708000
C        4.203647000     -2.559432000      0.031443000
O        4.230715000     -2.269205000     -1.154797000
C        0.774079000     -4.345109000      0.235745000
H       -0.125800000     -4.351200000     -0.386083000
H        1.273404000     -5.316748000      0.128084000
H        0.461098000     -4.232296000      1.281662000
C        5.424801000     -2.400164000      0.908755000
H        5.175097000     -2.480242000      1.973183000
H        5.858811000     -1.408888000      0.730568000
Si       6.812110000     -3.671377000      0.481958000
C        8.134614000     -3.546661000      1.837711000
H        7.725714000     -3.804873000      2.821735000
H        8.966858000     -4.231030000      1.633343000
H        8.546484000     -2.532623000      1.901195000
C        6.093112000     -5.427688000      0.457454000
H        5.334403000     -5.539792000     -0.325718000
H        6.882996000     -6.161744000      0.257572000
H        5.632273000     -5.692567000      1.416673000
C        7.535745000     -3.231454000     -1.208521000
H        8.241292000     -3.996614000     -1.553240000
H        6.734518000     -3.135368000     -1.948353000
H        8.069382000     -2.274403000     -1.171016000
122
TS_iso_b, E = -2706.94406483 a.u., Imaginary frequency = i14.42
Y        0.849537000     -0.103259000      0.565368000
N        2.578192000      1.734358000      0.024803000
C        2.784032000      1.795364000     -1.434030000
H        3.416105000      0.945931000     -1.710947000
H        3.319438000      2.715195000     -1.727873000
C        1.483132000      1.720554000     -2.219125000
H        0.864527000      2.614611000     -2.091114000
H        1.706606000      1.586162000     -3.285637000
O        0.735842000      0.576477000     -1.756991000
C       -0.393143000      0.268403000     -2.593555000
H       -0.892881000     -0.580354000     -2.129769000
H       -0.044715000      0.009418000     -3.600149000
H       -1.070856000      1.128995000     -2.642005000
O        0.073167000      1.491528000      1.818817000
C       -0.320977000      2.637505000      1.241809000
C        0.620091000      3.376912000      0.477913000
C        2.088559000      3.031615000      0.596739000
H        2.692236000      3.849249000      0.170918000
H        2.322938000      2.981144000      1.665190000
C       -1.641860000      3.162090000      1.394363000
C       -1.968797000      4.310715000      0.667000000
H       -2.975052000      4.701336000      0.760845000
C       -1.075836000      5.010440000     -0.165329000
C        0.233009000      4.532163000     -0.213866000
H        0.994056000      5.068424000     -0.774516000
C       -2.652909000      2.521829000      2.369671000
C       -3.029835000      1.097657000      1.903323000
H       -3.490315000      1.130921000      0.907444000
H       -3.755061000      0.650158000      2.595833000
H       -2.157156000      0.444458000      1.857023000
C       -3.961172000      3.332672000      2.475512000
H       -4.505056000      3.372549000      1.524056000
H       -3.782369000      4.360280000      2.812255000
H       -4.621578000      2.855809000      3.208823000
C       -1.549802000      6.262470000     -0.925751000
C       -0.432671000      6.876392000     -1.791422000
H       -0.816346000      7.752419000     -2.326854000
H       -0.061255000      6.167194000     -2.540985000
H        0.417725000      7.208787000     -1.184987000
C       -2.019853000      7.340447000      0.080409000
H       -2.367805000      8.236250000     -0.449525000
H       -1.201121000      7.635184000      0.746777000
H       -2.844760000      6.981987000      0.705192000
O        2.652914000     -1.099593000      1.151114000
C        3.910196000     -1.127779000      0.685031000
C        4.536605000      0.101937000      0.351502000
C        3.867250000      1.398781000      0.726011000
H        3.618697000      1.376644000      1.793380000
H        4.575011000      2.229612000      0.572745000
C        4.643661000     -2.336769000      0.526170000
C        5.926079000     -2.251595000     -0.037030000
H        6.476114000     -3.172087000     -0.173340000
C        6.541579000     -1.054202000     -0.427116000
C        5.818292000      0.120676000     -0.201026000
H        6.260017000      1.086828000     -0.438511000
C        4.062757000     -3.697054000      0.966952000
C        5.068495000     -4.853912000      0.792278000
H        4.611886000     -5.783586000      1.150851000
H        5.986128000     -4.692892000      1.369914000
H        5.345292000     -5.010455000     -0.257002000
C        2.815442000     -4.039091000      0.120212000
H        2.401868000     -5.008580000      0.427066000
H        3.073479000     -4.105746000     -0.944365000
H        2.037332000     -3.284368000      0.240296000
C        7.948038000     -0.992652000     -1.051839000
C        8.883580000     -0.154790000     -0.147417000
H        8.511767000      0.866979000     -0.013954000
H        9.887817000     -0.089269000     -0.585227000
H        8.974137000     -0.608335000      0.846244000
C        7.864714000     -0.329932000     -2.448034000
H        7.460996000      0.686973000     -2.390937000
H        7.217493000     -0.909693000     -3.116765000
H        8.859508000     -0.267686000     -2.907246000
C        8.577652000     -2.388017000     -1.225707000
H        8.704611000     -2.901128000     -0.265671000
H        7.973972000     -3.029381000     -1.878089000
H        9.569891000     -2.292087000     -1.681719000
C        3.680728000     -3.644831000      2.467077000
H        4.568289000     -3.458357000      3.084235000
H        2.952347000     -2.856221000      2.664722000
H        3.249470000     -4.604574000      2.779824000
C       -2.033115000      2.458769000      3.787955000
H       -1.108222000      1.878926000      3.789683000
H       -1.811671000      3.467791000      4.156711000
H       -2.739701000      1.992876000      4.486667000
C       -2.727449000      5.890993000     -1.858318000
H       -2.419560000      5.142020000     -2.597935000
H       -3.573832000      5.478380000     -1.299143000
H       -3.085189000      6.775814000     -2.399924000
C       -1.564690000     -2.572145000      0.197772000
C       -2.916099000     -2.065425000     -0.349765000
H       -1.734561000     -2.931137000      1.222765000
H       -3.126464000     -1.088110000      0.099102000
H       -2.832487000     -1.890645000     -1.430305000
O       -0.644152000     -1.508024000      0.229110000
C       -4.093834000     -2.996395000     -0.079663000
O       -3.930141000     -4.060128000      0.521917000
C       -1.023182000     -3.739907000     -0.632803000
H       -0.075790000     -4.093782000     -0.216514000
H       -1.733952000     -4.571386000     -0.639111000
H       -0.839672000     -3.418539000     -1.667635000
N       -5.380171000     -2.650011000     -0.484906000
Si      -5.846263000     -1.167225000     -1.387264000
Si      -6.537568000     -3.924321000      0.138561000
H       -4.587833000     -0.570209000     -1.929364000
C       -6.655828000      0.111432000     -0.256901000
C       -6.934529000     -1.569595000     -2.879456000
H       -6.380532000     -4.022100000      1.619153000
C       -6.323995000     -5.581516000     -0.738207000
C       -8.325420000     -3.351025000     -0.152895000
H       -5.994101000      0.362541000      0.578962000
H       -7.606618000     -0.240058000      0.156831000
H       -6.853827000      1.032654000     -0.818825000
H       -6.513258000     -2.396202000     -3.462130000
H       -6.971777000     -0.687908000     -3.531388000
H       -7.962518000     -1.825976000     -2.610020000
H       -5.343522000     -6.012143000     -0.526572000
H       -6.431371000     -5.464267000     -1.823227000
H       -7.097494000     -6.282963000     -0.401948000
H       -8.537577000     -2.352395000      0.242869000
H       -8.972542000     -4.052507000      0.389653000
H       -8.628219000     -3.382266000     -1.204004000
122
TS[INT3b-6b], E = -2706.944195 a.u., Imaginary frequency = i25.46
Y        0.448465000      0.057871000      0.214709000
N        2.190300000      1.744685000     -0.688084000
C        2.822035000      2.453289000      0.442929000
H        2.132615000      3.243736000      0.754820000
H        3.766181000      2.936890000      0.138165000
C        3.104986000      1.556543000      1.640717000
H        3.899280000      0.830691000      1.442554000
H        3.389173000      2.178011000      2.500021000
O        1.897155000      0.837184000      1.976284000
C        1.977727000      0.165368000      3.246670000
H        1.042943000     -0.379851000      3.369703000
H        2.099183000      0.905690000      4.045712000
H        2.823605000     -0.532044000      3.249793000
O        1.690155000     -1.309757000     -0.903817000
C        3.019779000     -1.404099000     -0.751777000
C        3.814897000     -0.247194000     -0.954736000
C        3.175848000      0.993504000     -1.533800000
H        3.964517000      1.695061000     -1.851669000
H        2.620167000      0.700782000     -2.431669000
C        3.665951000     -2.631366000     -0.408504000
C        5.051342000     -2.601697000     -0.219971000
H        5.546198000     -3.526159000      0.052386000
C        5.853866000     -1.456571000     -0.373751000
C        5.201871000     -0.287210000     -0.763558000
H        5.766437000      0.622875000     -0.946581000
C        2.872987000     -3.949447000     -0.275352000
C        1.882689000     -3.865112000      0.910581000
H        2.420421000     -3.690812000      1.851724000
H        1.334208000     -4.810963000      1.011945000
H        1.152016000     -3.065675000      0.777464000
C        3.790217000     -5.163463000     -0.017883000
H        4.331613000     -5.082848000      0.932251000
H        4.523186000     -5.303694000     -0.820820000
H        3.178544000     -6.071551000      0.032133000
C        7.374028000     -1.543441000     -0.146015000
C        8.074274000     -0.187858000     -0.361138000
H        9.150192000     -0.292534000     -0.179970000
H        7.697013000      0.579268000      0.325696000
H        7.947012000      0.178920000     -1.386170000
C        7.992557000     -2.562235000     -1.133484000
H        9.076465000     -2.638830000     -0.980010000
H        7.816153000     -2.256139000     -2.171053000
H        7.566635000     -3.562853000     -1.004896000
O       -0.856835000      1.427271000     -0.798105000
C       -0.861241000      2.763935000     -0.668630000
C        0.328716000      3.474799000     -0.978506000
C        1.486923000      2.727178000     -1.586651000
H        1.125433000      2.139572000     -2.437247000
H        2.229084000      3.444660000     -1.972865000
C       -2.009475000      3.492052000     -0.246774000
C       -1.881594000      4.882552000     -0.108823000
H       -2.750085000      5.435171000      0.221018000
C       -0.707254000      5.601350000     -0.375589000
C        0.390328000      4.860929000     -0.825114000
H        1.319734000      5.365093000     -1.084318000
C       -3.350718000      2.784947000      0.043916000
C       -4.480442000      3.780536000      0.381491000
H       -5.409529000      3.223870000      0.548228000
H       -4.662086000      4.490864000     -0.433807000
H       -4.274098000      4.350596000      1.295109000
C       -3.201555000      1.835586000      1.257156000
H       -4.149397000      1.326217000      1.467603000
H       -2.913792000      2.399114000      2.154457000
H       -2.450097000      1.064682000      1.078368000
C       -0.599219000      7.129284000     -0.213867000
C       -0.258746000      7.773712000     -1.579244000
H        0.688417000      7.397941000     -1.981400000
H       -0.170180000      8.863226000     -1.481078000
H       -1.041194000      7.560787000     -2.316637000
C        0.521234000      7.466085000      0.799282000
H        1.492816000      7.078262000      0.473610000
H        0.300674000      7.034172000      1.782676000
H        0.620383000      8.552403000      0.919743000
C       -1.907410000      7.762394000      0.297795000
H       -2.739822000      7.595076000     -0.395053000
H       -2.195438000      7.367459000      1.278810000
H       -1.777679000      8.845941000      0.402166000
C       -3.805929000      1.983271000     -1.200666000
H       -3.976199000      2.656068000     -2.050702000
H       -3.057176000      1.244406000     -1.491404000
H       -4.747832000      1.462342000     -0.987262000
C        2.098924000     -4.230435000     -1.587109000
H        1.412919000     -3.415354000     -1.823780000
H        2.795061000     -4.351783000     -2.426167000
H        1.522667000     -5.159888000     -1.491890000
C        7.659875000     -2.003597000      1.303560000
H        7.251996000     -1.288609000      2.028323000
H        7.216023000     -2.982118000      1.514959000
H        8.740463000     -2.083153000      1.477314000
C       -1.750153000     -1.713122000      2.216354000
C       -2.498669000     -2.718479000      1.295015000
H       -2.484001000     -0.971418000      2.554646000
H       -1.969396000     -2.761605000      0.339092000
H       -2.452449000     -3.734909000      1.709423000
O       -0.731522000     -1.062705000      1.498714000
C       -3.976358000     -2.389560000      1.084622000
O       -4.581415000     -1.677621000      1.887872000
C       -1.183189000     -2.415779000      3.456269000
H       -0.701991000     -1.690931000      4.123919000
H       -1.982914000     -2.909279000      4.022135000
H       -0.439460000     -3.170470000      3.171438000
N       -4.654147000     -2.903052000     -0.017055000
Si      -3.963425000     -4.102113000     -1.166841000
Si      -6.316887000     -2.153490000     -0.099332000
H       -2.910139000     -4.854705000     -0.419683000
C       -3.175495000     -3.252696000     -2.658407000
C       -5.245823000     -5.381926000     -1.706597000
H       -6.157821000     -0.672380000     -0.023366000
C       -7.470498000     -2.821089000      1.236171000
C       -7.088991000     -2.502501000     -1.797894000
H       -2.391306000     -2.554390000     -2.345262000
H       -3.916103000     -2.688562000     -3.236462000
H       -2.719305000     -3.995910000     -3.323751000
H       -5.840409000     -5.737828000     -0.858153000
H       -4.707487000     -6.245004000     -2.117542000
H       -5.926771000     -5.016519000     -2.479334000
H       -7.085455000     -2.582173000      2.229840000
H       -7.580627000     -3.908929000      1.153104000
H       -8.467372000     -2.375792000      1.129591000
H       -6.408508000     -2.290687000     -2.630178000
H       -7.946128000     -1.825407000     -1.905552000
H       -7.466075000     -3.523658000     -1.905169000
112
TS_iso_c, E = -2106.10231398 a.u., Imaginary frequency = i12.10
Y        0.120389000      0.597414000     -0.781743000
N        0.828984000     -1.917133000     -0.433420000
C        0.902778000     -2.169532000      1.020715000
H        1.901202000     -1.871078000      1.353276000
H        0.780111000     -3.240506000      1.254195000
C       -0.125050000     -1.393132000      1.836876000
H       -1.151348000     -1.708317000      1.629303000
H        0.088205000     -1.531759000      2.904575000
O       -0.008406000      0.023288000      1.538172000
C       -0.712818000      0.854259000      2.475444000
H       -0.598755000      1.884307000      2.134294000
H       -0.270777000      0.740394000      3.471836000
H       -1.775454000      0.588261000      2.499541000
O       -1.680725000     -0.474828000     -1.259971000
C       -2.330261000     -1.582294000     -0.882759000
C       -1.589443000     -2.776496000     -0.720721000
C       -0.143496000     -2.813502000     -1.140721000
H        0.223017000     -3.850092000     -1.058217000
H       -0.071889000     -2.534561000     -2.200851000
C       -3.732212000     -1.597088000     -0.614430000
C       -4.290781000     -2.802529000     -0.175914000
H       -5.353915000     -2.821272000      0.032160000
C       -3.569963000     -3.995206000      0.012510000
C       -2.206127000     -3.951400000     -0.275261000
H       -1.592438000     -4.842036000     -0.174696000
C       -4.597842000     -0.330172000     -0.773705000
C       -4.147415000      0.733415000      0.256333000
H       -4.273454000      0.351001000      1.278990000
H       -4.741290000      1.647529000      0.152953000
H       -3.102394000      1.008896000      0.103636000
C       -6.095605000     -0.602778000     -0.521965000
H       -6.293262000     -0.938836000      0.503137000
H       -6.500257000     -1.351711000     -1.213098000
H       -6.657570000      0.325489000     -0.674553000
C       -4.291774000     -5.266489000      0.495389000
C       -3.330793000     -6.461715000      0.643311000
H       -3.883147000     -7.341975000      0.991946000
H       -2.537385000     -6.259527000      1.372697000
H       -2.858707000     -6.724966000     -0.310249000
C       -5.389424000     -5.660480000     -0.522036000
H       -5.917012000     -6.563677000     -0.189792000
H       -4.953121000     -5.863614000     -1.506803000
H       -6.133048000     -4.866154000     -0.645550000
O        2.246394000      0.642367000     -1.125149000
C        3.348328000      0.029841000     -0.679200000
C        3.337783000     -1.383037000     -0.563552000
C        2.160448000     -2.158956000     -1.089599000
H        2.008893000     -1.919604000     -2.150366000
H        2.388421000     -3.236155000     -1.035564000
C        4.526587000      0.740432000     -0.314425000
C        5.606468000     -0.001110000      0.187923000
H        6.498169000      0.539521000      0.472213000
C        5.605940000     -1.394577000      0.340590000
C        4.445004000     -2.065083000     -0.056524000
H        4.392264000     -3.150308000      0.010646000
C        4.621052000      2.273661000     -0.461060000
C        6.014224000      2.819236000     -0.083312000
H        6.028611000      3.905033000     -0.233547000
H        6.806771000      2.390282000     -0.707307000
H        6.265031000      2.631892000      0.967487000
C        3.594001000      2.957435000      0.474145000
H        3.673586000      4.049488000      0.392032000
H        3.784928000      2.684776000      1.520112000
H        2.571619000      2.673279000      0.218975000
C        6.808450000     -2.182374000      0.893869000
C        7.331559000     -3.156484000     -0.189166000
H        6.558872000     -3.867392000     -0.501307000
H        8.184556000     -3.734421000      0.188999000
H        7.659713000     -2.608469000     -1.079884000
C        6.372156000     -2.994194000      2.137104000
H        5.570342000     -3.701406000      1.898633000
H        6.007943000     -2.329942000      2.929739000
H        7.215571000     -3.570962000      2.537593000
C        7.973076000     -1.264204000      1.311957000
H        8.364688000     -0.689520000      0.464993000
H        7.674201000     -0.557534000      2.094816000
H        8.796599000     -1.869323000      1.708764000
C        4.354447000      2.681627000     -1.930560000
H        5.112929000      2.245548000     -2.592370000
H        3.371597000      2.343810000     -2.263423000
H        4.404367000      3.773104000     -2.035732000
C       -4.471146000      0.235499000     -2.209231000
H       -3.435481000      0.474369000     -2.452735000
H       -4.843730000     -0.493134000     -2.940514000
H       -5.064859000      1.151937000     -2.304670000
C       -4.946122000     -5.006866000      1.873325000
H       -4.189333000     -4.744297000      2.622352000
H       -5.671459000     -4.187558000      1.830969000
H       -5.474897000     -5.902076000      2.224758000
C       -0.617306000      3.902591000     -1.364204000
C       -1.427248000      4.720196000     -0.340275000
H       -1.228861000      3.831407000     -2.275267000
H       -0.938771000      4.637229000      0.637115000
H       -1.406735000      5.785503000     -0.614074000
O       -0.368895000      2.612360000     -0.878846000
C       -2.889804000      4.297574000     -0.271749000
O       -3.443169000      3.681067000     -1.152371000
C        0.692889000      4.623539000     -1.705639000
H        1.274070000      4.027273000     -2.416377000
H        0.501084000      5.605578000     -2.157003000
H        1.306870000      4.765471000     -0.808420000
O       -3.632121000      4.659248000      0.812507000
C       -3.148004000      5.506101000      1.881906000
H       -2.320241000      6.122277000      1.516152000
C       -4.314828000      6.412848000      2.262511000
C       -2.674556000      4.636644000      3.045053000
H       -4.636442000      7.007068000      1.401812000
H       -5.166707000      5.815401000      2.604061000
H       -4.021486000      7.095000000      3.068249000
H       -1.839211000      3.995160000      2.744110000
H       -2.340418000      5.261242000      3.881288000
H       -3.492100000      3.996207000      3.393387000
120
TS[7a-8a], E = -2379.95111239 a.u., Imaginary frequency = i262.25
Y       -0.043008000      0.948081000      0.398737000
N       -0.004195000     -1.679413000      0.212074000
C       -0.008686000     -2.183585000     -1.183300000
H       -1.040793000     -2.432614000     -1.444239000
H        0.587594000     -3.103616000     -1.274496000
C        0.518199000     -1.144848000     -2.169021000
H        1.564497000     -0.910210000     -1.984387000
H        0.419619000     -1.513503000     -3.198659000
O       -0.196957000      0.097547000     -2.037985000
C       -1.400873000      0.153661000     -2.813844000
H       -1.792155000      1.166447000     -2.723380000
H       -2.150056000     -0.555667000     -2.446604000
H       -1.168992000     -0.051285000     -3.866326000
O        2.053199000      0.472204000      0.196537000
C        2.943975000     -0.505296000      0.023966000
C        2.560338000     -1.834834000      0.324488000
C        1.221232000     -2.109326000      0.964651000
H        1.145185000     -3.192079000      1.158446000
H        1.165038000     -1.611028000      1.942303000
C        4.258575000     -0.263807000     -0.479348000
C        5.093155000     -1.370128000     -0.668508000
H        6.090575000     -1.193627000     -1.052736000
C        4.726319000     -2.699205000     -0.396163000
C        3.441249000     -2.900147000      0.107459000
H        3.098452000     -3.900928000      0.353583000
C        4.746649000      1.164336000     -0.802699000
C        3.884546000      1.774587000     -1.934236000
H        3.976386000      1.181446000     -2.852892000
H        4.219943000      2.795486000     -2.159919000
H        2.831008000      1.812744000     -1.652208000
C        6.213566000      1.194432000     -1.279836000
H        6.359408000      0.630607000     -2.208657000
H        6.901156000      0.796477000     -0.524491000
H        6.506795000      2.232097000     -1.477325000
C        5.724808000     -3.843580000     -0.648213000
C        5.134340000     -5.221832000     -0.292575000
H        5.874683000     -6.005579000     -0.490935000
H        4.243781000     -5.450515000     -0.889823000
H        4.860858000     -5.286763000      0.766952000
C        6.991571000     -3.630866000      0.214885000
H        7.717005000     -4.435858000      0.040840000
H        6.739898000     -3.623733000      1.281771000
H        7.486199000     -2.681460000     -0.016236000
O       -2.147068000      0.440613000      0.506662000
C       -3.014118000     -0.552011000      0.311743000
C       -2.560421000     -1.896193000      0.418579000
C       -1.186525000     -2.207613000      0.964913000
H       -1.093296000     -1.809216000      1.981897000
H       -1.087278000     -3.302474000      1.053448000
C       -4.388623000     -0.317990000      0.009438000
C       -5.199205000     -1.428811000     -0.268121000
H       -6.235439000     -1.245957000     -0.515487000
C       -4.754557000     -2.757391000     -0.238245000
C       -3.420872000     -2.957807000      0.130763000
H       -3.028539000     -3.969679000      0.216493000
C       -4.986132000      1.106691000      0.026666000
C       -6.507131000      1.114998000     -0.234718000
H       -6.875742000      2.145799000     -0.178809000
H       -7.057177000      0.527694000      0.509375000
H       -6.759751000      0.731340000     -1.230286000
C       -4.333335000      1.986494000     -1.064582000
H       -4.769633000      2.994016000     -1.053464000
H       -4.503538000      1.559147000     -2.061003000
H       -3.258873000      2.076394000     -0.901414000
C       -5.662555000     -3.959448000     -0.557468000
C       -5.756619000     -4.884500000      0.679756000
H       -4.773666000     -5.264625000      0.978548000
H       -6.397990000     -5.749756000      0.468470000
H       -6.180632000     -4.347491000      1.536080000
C       -5.068645000     -4.757317000     -1.743072000
H       -4.060630000     -5.124080000     -1.520326000
H       -5.005701000     -4.132003000     -2.641565000
H       -5.695091000     -5.627349000     -1.978074000
C       -7.092595000     -3.533166000     -0.941374000
H       -7.590841000     -2.995003000     -0.126893000
H       -7.102779000     -2.891926000     -1.830301000
H       -7.694805000     -4.421106000     -1.166574000
C       -4.757262000      1.747582000      1.418323000
H       -5.273471000      1.171145000      2.195831000
H       -3.694668000      1.784422000      1.666520000
H       -5.158085000      2.769504000      1.435822000
C        4.657141000      2.050598000      0.463335000
H        3.635272000      2.091440000      0.843336000
H        5.306488000      1.655618000      1.254571000
H        4.989556000      3.071780000      0.233785000
C        6.126268000     -3.867709000     -2.142546000
H        5.249298000     -4.032144000     -2.779786000
H        6.592085000     -2.926696000     -2.453833000
H        6.843944000     -4.675076000     -2.336590000
C       -0.246219000      3.129423000     -0.904641000
H        0.621309000      2.664895000     -1.407619000
H       -1.164181000      2.621237000     -1.246844000
Si      -0.352304000      4.880119000     -1.592850000
C       -1.825130000      5.814436000     -0.831052000
H       -2.760882000      5.270961000     -1.010714000
H       -1.723640000      5.948681000      0.251970000
H       -1.928549000      6.810090000     -1.279187000
C       -0.611841000      4.825732000     -3.479652000
H       -1.545320000      4.310106000     -3.736592000
H       -0.662504000      5.836459000     -3.904301000
H        0.210103000      4.295751000     -3.976094000
C        1.265871000      5.827442000     -1.263501000
H        1.470306000      5.963371000     -0.195175000
H        2.118870000      5.290854000     -1.696902000
H        1.232989000      6.823242000     -1.721993000
N       -0.044565000      1.072058000      2.837720000
C        0.953798000      1.991007000      3.017342000
C       -0.313453000      0.185554000      3.820445000
C        1.828673000      1.870337000      4.131900000
C        1.054886000      3.062457000      2.073088000
C        0.442424000      0.081173000      4.972822000
H       -1.165012000     -0.466099000      3.643083000
C        1.566913000      0.925034000      5.100680000
H        2.663861000      2.557555000      4.226449000
H        2.009573000      3.578885000      2.022512000
C       -0.010717000      3.577589000      1.318361000
H        0.188304000     -0.646118000      5.736216000
H        2.212267000      0.844613000      5.971549000
H       -1.030736000      3.296588000      1.582504000
H        0.081734000      4.603240000      0.998345000
125
TS[7b-8b], E = -2726.04071023 a.u., Imaginary frequency = i325.53
Y       -0.049816000      0.866827000      0.339268000
N        0.046612000     -1.747349000      0.170009000
C        0.074220000     -2.210294000     -1.239763000
H       -0.949484000     -2.474976000     -1.518400000
H        0.691935000     -3.113937000     -1.349586000
C        0.592961000     -1.144250000     -2.204306000
H        1.636934000     -0.903529000     -2.020253000
H        0.489634000     -1.493600000     -3.239746000
O       -0.129847000      0.099328000     -2.056296000
C       -1.324474000      0.174235000     -2.847178000
H       -1.733938000      1.174704000     -2.711869000
H       -2.066096000     -0.562484000     -2.523745000
H       -1.072502000      0.023778000     -3.903969000
O        2.073825000      0.377009000      0.081559000
C        2.985759000     -0.597762000     -0.017604000
C        2.603464000     -1.915124000      0.333422000
C        1.256244000     -2.165709000      0.950104000
H        1.170943000     -3.243564000      1.163584000
H        1.181949000     -1.651424000      1.918671000
C        4.326705000     -0.392183000     -0.479965000
C        5.164003000     -1.508781000     -0.576570000
H        6.176491000     -1.350245000     -0.926638000
C        4.789443000     -2.822622000     -0.253914000
C        3.486120000     -2.993330000      0.206667000
H        3.127642000     -3.977915000      0.492445000
C        4.856345000      1.001883000     -0.867280000
C        4.065242000      1.519810000     -2.089681000
H        4.243540000      0.872863000     -2.958383000
H        4.383364000      2.536029000     -2.355944000
H        2.995044000      1.538221000     -1.886660000
C        6.348011000      0.996057000     -1.263488000
H        6.543386000      0.380628000     -2.149459000
H        6.991213000      0.642399000     -0.449319000
H        6.656036000      2.020513000     -1.503910000
C        5.796489000     -3.976761000     -0.403462000
C        5.186567000     -5.335590000     -0.008473000
H        5.933518000     -6.128548000     -0.131060000
H        4.324922000     -5.593209000     -0.635696000
H        4.861855000     -5.346927000      1.038460000
C        7.021336000     -3.720204000      0.506742000
H        7.753071000     -4.532392000      0.408452000
H        6.719274000     -3.659643000      1.558755000
H        7.527406000     -2.782989000      0.251778000
O       -2.168582000      0.263555000      0.319099000
C       -2.999797000     -0.774487000      0.170167000
C       -2.493407000     -2.094997000      0.327664000
C       -1.120245000     -2.334505000      0.896486000
H       -1.062184000     -1.940838000      1.917734000
H       -0.967143000     -3.423232000      0.980336000
C       -4.393265000     -0.634540000     -0.126035000
C       -5.143338000     -1.796395000     -0.364184000
H       -6.188761000     -1.674660000     -0.609179000
C       -4.634614000     -3.098317000     -0.297083000
C       -3.294187000     -3.211359000      0.077376000
H       -2.845887000     -4.195474000      0.201542000
C       -5.093078000      0.739914000     -0.147878000
C       -6.617777000      0.640532000     -0.367135000
H       -7.048922000      1.648118000     -0.334306000
H       -7.110094000      0.046747000      0.411466000
H       -6.873525000      0.209335000     -1.342195000
C       -4.527453000      1.596373000     -1.300231000
H       -4.983744000      2.594325000     -1.303510000
H       -4.742967000      1.124707000     -2.267857000
H       -3.449586000      1.711897000     -1.201417000
C       -5.479287000     -4.354832000     -0.575355000
C       -5.529603000     -5.239707000      0.693458000
H       -4.528960000     -5.556570000      1.006906000
H       -6.123980000     -6.144160000      0.511205000
H       -5.984224000     -4.696048000      1.529649000
C       -4.841743000     -5.162417000     -1.731176000
H       -3.815629000     -5.465370000     -1.495663000
H       -4.811683000     -4.568416000     -2.652330000
H       -5.419954000     -6.073237000     -1.933007000
C       -6.927373000     -4.013476000     -0.975659000
H       -7.455317000     -3.476758000     -0.179161000
H       -6.965465000     -3.400279000     -1.883415000
H       -7.483780000     -4.936605000     -1.175978000
C       -4.881196000      1.438863000      1.217306000
H       -5.369912000      0.863576000      2.013696000
H       -3.821504000      1.530035000      1.458081000
H       -5.324792000      2.442920000      1.207712000
C        4.713151000      1.962604000      0.336014000
H        3.680979000      2.010123000      0.681778000
H        5.343258000      1.620859000      1.167121000
H        5.039172000      2.973879000      0.059641000
C        6.267074000     -4.073845000     -1.874465000
H        5.419960000     -4.268212000     -2.542886000
H        6.749491000     -3.149254000     -2.208921000
H        6.990493000     -4.890193000     -1.995856000
N       -0.224272000      0.947175000      2.758667000
C        0.964305000      1.578686000      3.049388000
C       -0.735240000      0.048310000      3.633523000
C        1.762988000      1.086257000      4.124890000
C        1.317061000      2.700209000      2.252962000
C       -0.057892000     -0.377027000      4.758195000
H       -1.715289000     -0.344749000      3.374373000
C        1.247866000      0.128906000      4.969228000
H        2.742776000      1.521782000      4.296568000
H        2.357197000      3.007333000      2.239907000
C        0.341723000      3.571618000      1.691752000
H       -0.502704000     -1.099183000      5.434198000
H        1.834674000     -0.220997000      5.814956000
H       -0.659052000      3.475897000      2.111310000
H        0.652984000      4.605549000      1.578053000
N       -0.172373000      3.339906000     -0.149597000
Si       1.137576000      4.016502000     -1.164058000
H        2.411781000      3.552630000     -0.549570000
Si      -1.768912000      4.140029000     -0.250324000
H       -2.711284000      3.264809000      0.501898000
C        1.222792000      5.916606000     -1.196872000
H        2.137888000      6.207259000     -1.728778000
H        0.378290000      6.377785000     -1.720633000
H        1.278101000      6.348575000     -0.191721000
C        1.036959000      3.401085000     -2.954288000
H        0.174772000      3.828166000     -3.478052000
H        1.942096000      3.699046000     -3.497424000
H        0.961643000      2.310235000     -2.999180000
C       -1.862126000      5.844624000      0.587182000
H       -1.588246000      5.808099000      1.646689000
H       -1.237493000      6.598889000      0.098873000
H       -2.903127000      6.188798000      0.532743000
C       -2.373908000      4.368730000     -2.035184000
H       -3.423632000      4.686229000     -2.021364000
H       -1.801291000      5.146193000     -2.553986000
H       -2.313889000      3.451029000     -2.627884000
115
TS[7c-8c], E = -2125.21513241 a.u., Imaginary frequency = i202.98
Y        0.066040000     -1.214636000      0.102349000
N        0.112201000      1.391434000      0.358248000
C        0.127109000      2.099501000     -0.946388000
H        1.156853000      2.406509000     -1.148059000
H       -0.488082000      3.009953000     -0.911702000
C       -0.365754000      1.213831000     -2.090075000
H       -1.413435000      0.946805000     -1.969664000
H       -0.241879000      1.729226000     -3.051591000
O        0.358858000     -0.035210000     -2.127937000
C        1.609846000      0.055931000     -2.827351000
H        2.063176000     -0.932684000     -2.806020000
H        2.287079000      0.766336000     -2.344477000
H        1.424303000      0.354482000     -3.866584000
O       -1.998519000     -0.627421000     -0.085385000
C       -2.866996000      0.385005000     -0.050014000
C       -2.446885000      1.617410000      0.504209000
C       -1.102156000      1.722259000      1.179369000
H       -0.987528000      2.747398000      1.567208000
H       -1.068504000      1.052333000      2.050468000
C       -4.190546000      0.281258000     -0.575721000
C       -4.999337000      1.420915000     -0.523731000
H       -6.005213000      1.348955000     -0.920119000
C       -4.597189000      2.658440000      0.007531000
C       -3.302211000      2.725025000      0.520592000
H       -2.931306000      3.646637000      0.959733000
C       -4.709304000     -1.034345000     -1.191584000
C       -3.879262000     -1.373867000     -2.453032000
H       -3.995830000     -0.592205000     -3.214644000
H       -4.219791000     -2.321243000     -2.891048000
H       -2.818325000     -1.465085000     -2.211862000
C       -6.186363000     -0.943448000     -1.627500000
H       -6.346193000     -0.188169000     -2.405930000
H       -6.849826000     -0.715402000     -0.785194000
H       -6.499216000     -1.909410000     -2.040806000
C       -5.572618000      3.849710000      0.012034000
C       -4.946867000      5.113316000      0.633250000
H       -5.670924000      5.936078000      0.610620000
H       -4.057915000      5.440294000      0.081157000
H       -4.660460000      4.954000000      1.679217000
C       -6.833356000      3.487256000      0.833170000
H       -7.542123000      4.325171000      0.842265000
H       -6.568665000      3.253144000      1.870761000
H       -7.351725000      2.616763000      0.417744000
O        2.169191000     -0.808653000      0.385597000
C        3.075271000      0.164462000      0.316408000
C        2.670844000      1.498073000      0.593811000
C        1.307179000      1.769926000      1.181507000
H        1.198702000      1.225195000      2.127189000
H        1.238125000      2.841687000      1.430564000
C        4.438283000     -0.084057000     -0.017389000
C        5.288400000      1.022559000     -0.162665000
H        6.317052000      0.834237000     -0.436885000
C        4.892341000      2.353096000      0.033651000
C        3.568712000      2.555999000      0.437908000
H        3.215983000      3.562317000      0.657036000
C        4.979637000     -1.524237000     -0.160986000
C        6.496911000     -1.558427000     -0.438958000
H        6.828091000     -2.601344000     -0.503581000
H        7.072984000     -1.079519000      0.360908000
H        6.757016000     -1.073183000     -1.387302000
C        4.285677000     -2.267274000     -1.327315000
H        4.688304000     -3.284680000     -1.419216000
H        4.466208000     -1.751401000     -2.279434000
H        3.209391000     -2.340036000     -1.162151000
C        5.843271000      3.551976000     -0.143456000
C        5.986519000      4.306660000      1.200083000
H        5.021820000      4.678403000      1.561997000
H        6.655846000      5.169300000      1.089063000
H        6.401918000      3.650471000      1.973519000
C        5.269103000      4.517407000     -1.208165000
H        4.277582000      4.888962000     -0.927056000
H        5.175954000      4.016943000     -2.179353000
H        5.926123000      5.387043000     -1.336327000
C        7.250931000      3.124808000     -0.601289000
H        7.738523000      2.472277000      0.131879000
H        7.224780000      2.598608000     -1.562478000
H        7.884037000      4.011088000     -0.725710000
C        4.735004000     -2.296936000      1.159388000
H        5.271519000     -1.820139000      1.988715000
H        3.672228000     -2.326189000      1.408319000
H        5.102382000     -3.327727000      1.069756000
C       -4.606888000     -2.185345000     -0.161093000
H       -3.579264000     -2.335772000      0.173028000
H       -5.227463000     -1.966844000      0.716785000
H       -4.972535000     -3.120868000     -0.605193000
C       -5.990417000      4.188534000     -1.438992000
H       -5.118490000      4.472704000     -2.040018000
H       -6.471767000      3.337704000     -1.932531000
H       -6.699523000      5.026053000     -1.451021000
N       -0.082186000     -1.937012000      2.399613000
C       -1.060588000     -2.915473000      2.429455000
C        0.135011000     -1.181847000      3.505264000
C       -1.983036000     -2.922918000      3.526632000
C       -1.100963000     -3.862366000      1.386794000
C       -0.656743000     -1.229364000      4.631434000
H        0.981359000     -0.500983000      3.441945000
C       -1.776051000     -2.100847000      4.605977000
H       -2.807671000     -3.629623000      3.508166000
H       -1.999123000     -4.463967000      1.282157000
C        0.041797000     -4.188188000      0.580846000
H       -0.442777000     -0.601121000      5.489142000
H       -2.456479000     -2.135123000      5.453466000
H        1.006084000     -3.937178000      1.027810000
H        0.046533000     -5.201074000      0.179295000
O        0.197111000     -3.336367000     -0.852222000
C        0.056899000     -4.152323000     -2.025691000
H        0.649444000     -5.064014000     -1.851455000
C       -1.402806000     -4.547918000     -2.260554000
H       -1.480424000     -5.215277000     -3.127668000
H       -1.819422000     -5.068474000     -1.392803000
H       -2.016451000     -3.661371000     -2.448220000
C        0.656261000     -3.426556000     -3.226017000
H        1.711940000     -3.197354000     -3.050092000
H        0.589062000     -4.059636000     -4.118853000
H        0.117130000     -2.494642000     -3.429994000
135
TS[9a-10a], E = -2705.45660298 a.u. Imaginary frequency = i221.32
Y        0.194403000     -0.397897000      0.750887000
N        0.834370000      2.106689000      0.307156000
C        0.742215000      2.411079000     -1.143577000
H        1.739182000      2.279795000     -1.571852000
H        0.443485000      3.456288000     -1.313421000
C       -0.240720000      1.497399000     -1.876720000
H       -1.261358000      1.636920000     -1.526002000
H       -0.208989000      1.698496000     -2.954519000
O        0.068000000      0.100969000     -1.653115000
C        0.977253000     -0.471618000     -2.608446000
H        1.069443000     -1.528439000     -2.358815000
H        1.961388000      0.005148000     -2.552321000
H        0.556905000     -0.369680000     -3.614697000
O       -1.724637000      0.701358000      0.884763000
C       -2.324465000      1.889572000      0.709620000
C       -1.514765000      3.050571000      0.709152000
C       -0.082163000      2.948795000      1.138604000
H        0.337311000      3.966082000      1.189638000
H       -0.027606000      2.537463000      2.157472000
C       -3.733832000      2.068978000      0.515649000
C       -4.192610000      3.357454000      0.218092000
H       -5.253949000      3.485508000      0.046373000
C       -3.384579000      4.502233000      0.135396000
C       -2.033882000      4.316358000      0.416221000
H       -1.349882000      5.160035000      0.425698000
C       -4.747737000      0.922361000      0.691085000
C       -4.455331000     -0.209859000     -0.314669000
H       -4.582719000      0.153997000     -1.342349000
H       -5.153805000     -1.042697000     -0.165113000
H       -3.439305000     -0.585274000     -0.209635000
C       -6.208947000      1.360225000      0.452347000
H       -6.374689000      1.717036000     -0.571069000
H       -6.527774000      2.144365000      1.148147000
H       -6.867442000      0.497816000      0.608765000
C       -4.002648000      5.866797000     -0.215565000
C       -2.946924000      6.988202000     -0.262872000
H       -3.425147000      7.937691000     -0.530106000
H       -2.171533000      6.786324000     -1.011389000
H       -2.456571000      7.127896000      0.707511000
C       -5.060895000      6.250953000      0.846299000
H       -5.511409000      7.222855000      0.607804000
H       -4.607077000      6.320931000      1.841599000
H       -5.869152000      5.513847000      0.900146000
O        2.387143000     -0.403057000      0.540941000
C        3.429272000      0.304942000      0.075289000
C        3.351212000      1.720609000      0.119654000
C        2.208969000      2.378056000      0.835112000
H        2.193393000      2.064080000      1.887987000
H        2.375929000      3.467151000      0.840596000
C        4.626782000     -0.273183000     -0.453622000
C        5.597123000      0.590432000     -0.986334000
H        6.487208000      0.142370000     -1.403687000
C        5.498651000      1.986471000     -1.007809000
C        4.354119000      2.527379000     -0.419412000
H        4.227190000      3.606761000     -0.362059000
C        4.902193000     -1.790331000     -0.418070000
C        6.297766000     -2.170547000     -0.959694000
H        6.429803000     -3.255183000     -0.867930000
H        7.106790000     -1.692696000     -0.395837000
H        6.418080000     -1.916450000     -2.019181000
C        3.874576000     -2.535672000     -1.300883000
H        3.995693000     -3.622224000     -1.209252000
H        4.027371000     -2.268596000     -2.354600000
H        2.850372000     -2.286223000     -1.030645000
C        6.575691000      2.903408000     -1.614344000
C        7.136508000      3.843865000     -0.520547000
H        6.353165000      4.473861000     -0.085267000
H        7.903462000      4.507955000     -0.938720000
H        7.591553000      3.268114000      0.293529000
C        5.950773000      3.756165000     -2.744553000
H        5.125981000      4.376223000     -2.376251000
H        5.557043000      3.117214000     -3.543931000
H        6.700767000      4.426283000     -3.183650000
C        7.754212000      2.110903000     -2.211902000
H        8.269977000      1.511899000     -1.452695000
H        7.428839000      1.437889000     -3.013613000
H        8.488029000      2.803784000     -2.639838000
C        4.863024000     -2.266867000      1.055827000
H        5.724151000     -1.861274000      1.600786000
H        3.962450000     -1.929946000      1.570487000
H        4.916731000     -3.361766000      1.113317000
C       -4.665822000      0.415736000      2.152016000
H       -3.646572000      0.151001000      2.435109000
H       -5.013667000      1.196608000      2.839256000
H       -5.304206000     -0.465895000      2.292696000
C       -4.681392000      5.788411000     -1.603973000
H       -3.951941000      5.534837000     -2.382355000
H       -5.470135000      5.028965000     -1.627316000
H       -5.137201000      6.751700000     -1.865854000
C       -3.242873000     -4.560619000     -1.906521000
H       -2.321458000     -5.151059000     -2.004836000
H       -4.063123000     -5.296737000     -1.920969000
Si      -3.455033000     -3.551569000     -3.511884000
C       -3.459092000     -4.794247000     -4.953519000
H       -2.517826000     -5.355360000     -4.999418000
H       -4.273470000     -5.521372000     -4.850113000
H       -3.589424000     -4.285831000     -5.916649000
C       -2.039816000     -2.315150000     -3.796183000
H       -1.071551000     -2.829981000     -3.790439000
H       -2.151326000     -1.816599000     -4.767491000
H       -2.014548000     -1.544839000     -3.017994000
C       -5.113778000     -2.625175000     -3.498670000
H       -5.158716000     -1.884095000     -2.693217000
H       -5.274183000     -2.096073000     -4.446012000
H       -5.952296000     -3.318639000     -3.361161000
N        0.297523000     -2.862136000      0.417095000
C       -0.785071000     -3.675637000      0.134707000
C        1.446991000     -3.431097000      0.847076000
C       -0.647187000     -5.085864000      0.315147000
C       -2.019846000     -3.054218000     -0.149929000
C        1.635398000     -4.788990000      1.020231000
H        2.245641000     -2.735345000      1.063056000
C        0.541719000     -5.631710000      0.745383000
H       -1.494194000     -5.727281000      0.102058000
H       -1.959126000     -2.049232000     -0.566968000
C       -3.254100000     -3.843298000     -0.525827000
H        2.588211000     -5.172137000      1.368154000
H        0.631557000     -6.708802000      0.868162000
H       -3.435748000     -4.604648000      0.248676000
H       -4.122736000     -3.174456000     -0.475814000
C       -0.456367000     -2.139925000      3.629276000
C        0.077400000     -2.650885000      4.853115000
C        1.022244000     -1.953792000      5.568285000
C        1.485233000     -0.712662000      5.080398000
C        0.996997000     -0.299025000      3.858106000
N        0.091687000     -0.979033000      3.114736000
H        1.399861000     -2.350893000      6.507116000
H       -0.312856000     -3.592880000      5.226243000
H        2.216925000     -0.117868000      5.615513000
H        1.368448000      0.625332000      3.416402000
C       -1.552856000     -2.824886000      3.026636000
H       -1.756489000     -3.799130000      3.466409000
C       -2.408011000     -2.386590000      2.023063000
H       -3.366890000     -2.884434000      1.922858000
H       -2.408261000     -1.342367000      1.732791000
129
11a_syn, E = -2667.24200029 a.u.
Y        0.155957000      0.446293000      0.490142000
N       -0.126582000     -1.993437000     -0.524794000
C       -0.201041000     -3.046125000      0.510540000
C        0.611315000     -2.734695000      1.757220000
O        0.253944000     -1.426723000      2.222679000
C        0.674749000     -1.203923000      3.573240000
H        0.120405000     -4.022060000      0.110076000
H       -1.249030000     -3.137218000      0.806798000
H        1.690060000     -2.772357000      1.578167000
H        0.357590000     -3.472639000      2.532368000
H        0.135468000     -1.885545000      4.244450000
H        0.441361000     -0.164504000      3.793748000
H        1.755444000     -1.372823000      3.668004000
C        1.026026000     -2.198774000     -1.463337000
C        2.413882000     -2.289043000     -0.871423000
C        2.971289000     -1.171754000     -0.190834000
O        2.205132000     -0.114082000      0.045865000
C        3.172924000     -3.440679000     -1.077828000
C        4.501518000     -3.543655000     -0.648745000
C        5.042955000     -2.417712000     -0.012982000
C        4.332686000     -1.231970000      0.225890000
H        2.706228000     -4.273126000     -1.601833000
H        6.073120000     -2.463144000      0.312554000
C       -1.373701000     -2.012258000     -1.359254000
C       -2.688271000     -1.849053000     -0.628004000
C       -2.953261000     -0.689577000      0.147907000
O       -2.012823000      0.240646000      0.280184000
C       -3.661614000     -2.845885000     -0.775537000
C       -4.922694000     -2.742930000     -0.189858000
C       -5.166921000     -1.586374000      0.570311000
C       -4.237708000     -0.561351000      0.768931000
H       -3.405650000     -3.715734000     -1.374013000
H       -6.140375000     -1.490534000      1.036607000
H        0.985778000     -1.361356000     -2.168901000
H        0.835942000     -3.119798000     -2.040616000
H       -1.405744000     -2.962535000     -1.919043000
H       -1.242155000     -1.220259000     -2.102340000
C        5.005167000     -0.023079000      0.911121000
C        5.299399000     -4.837505000     -0.896451000
C       -4.582737000      0.655844000      1.654895000
C       -6.017651000     -3.814944000     -0.335443000
C        0.001423000      3.904663000      1.890585000
C        0.439519000      2.775274000      2.904152000
O        0.268692000      1.529574000      2.352076000
C        0.811590000      3.763918000      0.637828000
O        0.610665000      2.801507000     -0.124174000
H        1.507341000      2.961031000      3.141327000
H        0.127414000      4.894274000      2.341671000
H       -1.058423000      3.735562000      1.667726000
C       -0.358575000      2.944323000      4.206211000
H       -0.039319000      2.186118000      4.929709000
H       -0.204081000      3.933863000      4.655379000
H       -1.428270000      2.801340000      4.016289000
C        5.378484000     -5.118455000     -2.416616000
H        5.937478000     -6.042827000     -2.612264000
H        4.383279000     -5.231134000     -2.860140000
H        5.883626000     -4.297468000     -2.938432000
C        4.594479000     -6.026021000     -0.199275000
H        5.141578000     -6.961016000     -0.377228000
H        4.539699000     -5.865228000      0.883945000
H        3.572249000     -6.163442000     -0.568360000
C        6.738783000     -4.755682000     -0.353312000
H        7.262824000     -5.699252000     -0.546619000
H        7.311254000     -3.954845000     -0.835222000
H        6.756499000     -4.582651000      0.728947000
C       -5.553596000     -5.012104000     -1.187818000
H       -6.360055000     -5.751187000     -1.261477000
H       -5.289248000     -4.709130000     -2.207706000
H       -4.685069000     -5.513781000     -0.745414000
C       -6.414912000     -4.351265000      1.060812000
H       -7.197961000     -5.115585000      0.973798000
H       -5.552396000     -4.803384000      1.564251000
H       -6.797742000     -3.555456000      1.708541000
C       -7.263910000     -3.198952000     -1.015535000
H       -8.060522000     -3.947315000     -1.117139000
H       -7.666332000     -2.359762000     -0.438197000
H       -7.017347000     -2.826726000     -2.016936000
C        4.930726000      1.214340000     -0.018235000
H        5.385156000      2.084976000      0.474796000
H        5.481727000      1.029853000     -0.948828000
H        3.895064000      1.450235000     -0.271844000
C        6.495323000     -0.273752000      1.222364000
H        6.924047000      0.623326000      1.684812000
H        6.638611000     -1.103893000      1.924238000
H        7.075470000     -0.487643000      0.317066000
C        4.302247000      0.292967000      2.254185000
H        4.786155000      1.149511000      2.743558000
H        3.247298000      0.530470000      2.105796000
H        4.374862000     -0.563560000      2.937024000
C       -6.028985000      0.607787000      2.190512000
H       -6.218328000      1.500778000      2.797856000
H       -6.770038000      0.595267000      1.382333000
H       -6.204173000     -0.264889000      2.829995000
C       -4.440913000      1.970356000      0.849686000
H       -4.683178000      2.832776000      1.485251000
H       -3.421938000      2.084862000      0.476933000
H       -5.133112000      1.979456000     -0.002742000
C       -3.639213000      0.696316000      2.881670000
H       -3.889287000      1.553633000      3.521837000
H       -3.754223000     -0.213943000      3.483174000
H       -2.593464000      0.782288000      2.582784000
O       -0.067001000      0.901683000     -2.021550000
C       -0.905777000      1.528144000     -2.628485000
C       -2.226059000      2.214626000     -2.345484000
O       -0.884524000      1.816371000     -3.948728000
C       -2.189631000      2.538426000     -3.853088000
H       -2.151010000      3.057018000     -1.654680000
H       -3.011071000      1.536154000     -2.005306000
H       -2.006247000      3.590075000     -4.086404000
C       -3.233252000      1.922231000     -4.754537000
H       -4.186890000      2.447454000     -4.627543000
H       -2.934915000      2.001251000     -5.804803000
H       -3.386037000      0.865005000     -4.512754000
C        1.889918000      4.745381000      0.334575000
H        2.235511000      5.246006000      1.245707000
H        2.730401000      4.226752000     -0.140806000
Si       1.351894000      6.123760000     -0.917843000
C        1.119712000      5.326681000     -2.617491000
H        2.066261000      4.922120000     -2.993407000
H        0.408153000      4.495378000     -2.571947000
H        0.750960000      6.056908000     -3.347723000
C       -0.256333000      6.941854000     -0.335029000
H       -0.540982000      7.751321000     -1.017926000
H       -1.089417000      6.229853000     -0.300427000
H       -0.148136000      7.377034000      0.665265000
C        2.754058000      7.395966000     -0.956713000
H        2.902579000      7.858933000      0.025662000
H        3.701588000      6.935243000     -1.258435000
H        2.529721000      8.196336000     -1.671922000
134
11b_syn, E = -3013.31261996 a.u.
Y       -0.195860000      0.272683000     -0.441210000
N        0.972926000     -1.994589000      0.406863000
C        1.350821000     -2.910664000     -0.689837000
C        0.415613000     -2.860067000     -1.886528000
O        0.244749000     -1.494384000     -2.280457000
C       -0.301305000     -1.388526000     -3.599827000
H        1.417168000     -3.952182000     -0.332533000
H        2.345492000     -2.612423000     -1.030400000
H       -0.562457000     -3.303474000     -1.677481000
H        0.881888000     -3.417331000     -2.712750000
H        0.415068000     -1.791363000     -4.328633000
H       -0.484294000     -0.329504000     -3.765671000
H       -1.245323000     -1.945199000     -3.666593000
C        0.005100000     -2.619646000      1.367433000
C       -1.292619000     -3.147188000      0.803828000
C       -2.232413000     -2.247970000      0.228697000
O       -1.899302000     -0.968725000      0.097390000
C       -1.586373000     -4.505817000      0.914555000
C       -2.804081000     -5.041349000      0.479635000
C       -3.726756000     -4.135962000     -0.062738000
C       -3.493187000     -2.759174000     -0.199091000
H       -0.837558000     -5.155587000      1.364329000
H       -4.680628000     -4.521177000     -0.396158000
C        2.194908000     -1.635045000      1.194624000
C        3.334473000     -0.982479000      0.440743000
C        3.140487000      0.226446000     -0.279708000
O        1.932576000      0.772320000     -0.335600000
C        4.603405000     -1.573193000      0.512076000
C        5.721509000     -1.004117000     -0.095379000
C        5.509485000      0.193769000     -0.800513000
C        4.270511000      0.827789000     -0.923277000
H        4.696206000     -2.501858000      1.068319000
H        6.366011000      0.647933000     -1.284805000
H       -0.208283000     -1.849620000      2.117458000
H        0.520744000     -3.446864000      1.885323000
H        2.581731000     -2.548071000      1.679883000
H        1.841502000     -0.987932000      2.002122000
C       -4.571422000     -1.827107000     -0.792686000
C       -3.085627000     -6.548321000      0.626594000
C        4.120775000      2.123832000     -1.750618000
C        7.130067000     -1.621667000     -0.027965000
C       -1.137404000      3.590991000     -1.800180000
C       -1.443145000      2.370762000     -2.728208000
O       -0.850641000      1.222007000     -2.248085000
C       -1.624414000      3.355091000     -0.394148000
O       -1.075166000      2.456741000      0.296063000
H       -2.545921000      2.257016000     -2.758800000
H       -1.540889000      4.510606000     -2.226713000
H       -0.045912000      3.685140000     -1.745076000
C       -0.974115000      2.697756000     -4.154475000
H       -1.205444000      1.857815000     -4.818511000
H       -1.467563000      3.593886000     -4.552598000
H        0.111143000      2.854017000     -4.169736000
C       -3.046941000     -6.939898000      2.123417000
H       -3.235905000     -8.014035000      2.249281000
H       -2.073729000     -6.716506000      2.573811000
H       -3.808630000     -6.390871000      2.689013000
C       -2.009738000     -7.359030000     -0.135416000
H       -2.193464000     -8.436737000     -0.036074000
H       -2.017648000     -7.110011000     -1.203177000
H       -1.003067000     -7.157730000      0.246929000
C       -4.463870000     -6.948364000      0.065508000
H       -4.613600000     -8.027987000      0.185706000
H       -5.281198000     -6.441363000      0.590952000
H       -4.551053000     -6.718067000     -1.002630000
C        7.153993000     -2.936300000      0.775309000
H        8.172957000     -3.340269000      0.797418000
H        6.836045000     -2.785574000      1.813607000
H        6.505759000     -3.698546000      0.327592000
C        7.637015000     -1.928599000     -1.457491000
H        8.645213000     -2.361491000     -1.425916000
H        6.975245000     -2.643652000     -1.960093000
H        7.682042000     -1.026002000     -2.076204000
C        8.102599000     -0.628999000      0.653150000
H        9.115186000     -1.049902000      0.702050000
H        8.161773000      0.319055000      0.107937000
H        7.777699000     -0.405247000      1.676224000
C       -4.920836000     -0.714775000      0.225576000
H       -5.669420000     -0.032525000     -0.200802000
H       -5.343188000     -1.147993000      1.140847000
H       -4.031158000     -0.142719000      0.493144000
C       -5.881426000     -2.572338000     -1.123112000
H       -6.614360000     -1.857284000     -1.515338000
H       -5.738031000     -3.345888000     -1.886817000
H       -6.322503000     -3.043642000     -0.236997000
C       -4.064958000     -1.185893000     -2.108005000
H       -4.840398000     -0.534185000     -2.534027000
H       -3.164942000     -0.589461000     -1.947771000
H       -3.840159000     -1.961677000     -2.851514000
C        5.465345000      2.616613000     -2.324745000
H        5.298642000      3.539336000     -2.892877000
H        6.194107000      2.841649000     -1.536809000
H        5.914294000      1.888008000     -3.009444000
C        3.555076000      3.267233000     -0.873300000
H        3.446535000      4.183702000     -1.468651000
H        2.578833000      2.994859000     -0.468237000
H        4.235926000      3.489232000     -0.040976000
C        3.172419000      1.872784000     -2.948838000
H        3.070279000      2.787618000     -3.548860000
H        3.577931000      1.089492000     -3.601209000
H        2.179423000      1.564531000     -2.617200000
N       -2.621088000      4.094475000      0.173369000
Si      -3.779555000      5.204817000     -0.674848000
Si      -2.758064000      3.883059000      1.989330000
H       -3.619358000      4.980785000     -2.141493000
C       -3.373959000      6.998966000     -0.258464000
C       -5.545907000      4.737062000     -0.211576000
H       -3.826413000      4.887166000      2.313372000
C       -1.166810000      4.501773000      2.797647000
C       -3.339491000      2.192747000      2.559604000
H       -2.349270000      7.250551000     -0.553183000
H       -3.480024000      7.194623000      0.814064000
H       -4.053968000      7.673241000     -0.792803000
H       -5.723278000      3.671441000     -0.393795000
H       -6.242104000      5.304315000     -0.841543000
H       -5.782144000      4.953866000      0.834085000
H       -1.047504000      5.577910000      2.632158000
H       -0.293897000      3.987998000      2.387992000
H       -1.200337000      4.323711000      3.878831000
H       -4.205567000      1.860317000      1.977988000
H       -3.644230000      2.255013000      3.611986000
H       -2.551141000      1.442587000      2.463302000
O        0.000374000      0.660807000      2.110576000
C        0.789410000      1.293472000      2.776726000
C        2.114837000      2.004253000      2.592328000
O        0.672266000      1.568956000      4.095431000
C        1.966798000      2.317446000      4.094746000
H        2.079168000      2.845672000      1.898120000
H        2.939610000      1.345845000      2.308008000
H        1.745329000      3.363738000      4.318496000
C        2.956178000      1.717380000      5.065506000
H        3.906746000      2.259696000      5.004873000
H        2.585437000      1.787955000      6.093103000
H        3.144137000      0.663667000      4.833361000
124
11c_syn, E = -2412.46718407 a.u.
Y       -0.142465000      0.777602000     -0.408098000
N       -0.047071000     -1.731526000      0.481068000
C       -0.069524000     -2.736149000     -0.603699000
C       -0.854127000     -2.292606000     -1.828168000
O       -0.384318000     -0.998430000     -2.227508000
C       -0.763224000     -0.680996000     -3.571965000
H       -0.475141000     -3.697749000     -0.247827000
H        0.964978000     -2.905413000     -0.912318000
H       -1.931923000     -2.245178000     -1.645646000
H       -0.666281000     -3.009236000     -2.640931000
H       -0.269424000     -1.373745000     -4.266290000
H       -0.444637000      0.345059000     -3.740717000
H       -1.852290000     -0.756494000     -3.688740000
C       -1.206053000     -1.885750000      1.421394000
C       -2.597445000     -1.834136000      0.833670000
C       -3.067537000     -0.642222000      0.216565000
O       -2.224799000      0.371337000      0.047701000
C       -3.438371000     -2.938424000      0.970381000
C       -4.766395000     -2.922530000      0.528273000
C       -5.219240000     -1.728245000     -0.049055000
C       -4.424351000     -0.584442000     -0.216260000
H       -3.036687000     -3.830853000      1.447612000
H       -6.245557000     -1.683401000     -0.387016000
C        1.202852000     -1.887634000      1.295651000
C        2.519442000     -1.788625000      0.556078000
C        2.867387000     -0.609020000     -0.153898000
O        2.002074000      0.397616000     -0.215112000
C        3.412482000     -2.865599000      0.629525000
C        4.671257000     -2.825425000      0.031032000
C        4.998065000     -1.647153000     -0.662518000
C        4.151365000     -0.542053000     -0.784430000
H        3.095668000     -3.746977000      1.180197000
H        5.971286000     -1.600277000     -1.136633000
H       -1.094741000     -1.089167000      2.165396000
H       -1.089953000     -2.846447000      1.951732000
H        1.167368000     -2.862492000      1.811525000
H        1.139880000     -1.123039000      2.075541000
C       -5.001951000      0.701129000     -0.846641000
C       -5.654730000     -4.169208000      0.697638000
C        4.581567000      0.700835000     -1.594299000
C        5.680223000     -3.986240000      0.097014000
C        0.532073000      4.210609000     -1.768209000
C       -0.299877000      3.242228000     -2.675773000
O       -0.232813000      1.947265000     -2.209701000
C        0.016650000      4.182380000     -0.362249000
O       -0.059613000      3.158119000      0.325450000
H       -1.345404000      3.612334000     -2.661414000
H        0.513688000      5.236041000     -2.147016000
H        1.566168000      3.844363000     -1.764483000
C        0.209313000      3.356745000     -4.120498000
H       -0.386693000      2.706486000     -4.769868000
H        0.133403000      4.383386000     -4.500804000
H        1.255087000      3.032453000     -4.180701000
C       -5.772520000     -4.525605000      2.199089000
H       -6.395991000     -5.418453000      2.337996000
H       -4.793148000     -4.730031000      2.644864000
H       -6.227552000     -3.701310000      2.760307000
C       -5.024466000     -5.364009000     -0.057825000
H       -5.637901000     -6.266541000      0.061324000
H       -4.942607000     -5.147579000     -1.129585000
H       -4.019748000     -5.593330000      0.313719000
C       -7.078209000     -3.958569000      0.146653000
H       -7.667363000     -4.872997000      0.284029000
H       -7.600747000     -3.147197000      0.666100000
H       -7.069896000     -3.727338000     -0.924694000
C        5.134145000     -5.190387000      0.888411000
H        5.881520000     -5.992268000      0.907963000
H        4.906179000     -4.926445000      1.927754000
H        4.224079000     -5.598138000      0.433090000
C        6.017548000     -4.470889000     -1.333480000
H        6.742776000     -5.294182000     -1.301424000
H        5.117288000     -4.829542000     -1.845968000
H        6.450114000     -3.670359000     -1.942897000
C        6.979476000     -3.510368000      0.790301000
H        7.714676000     -4.324168000      0.835555000
H        7.441736000     -2.673410000      0.255896000
H        6.774951000     -3.179113000      1.815230000
C       -4.862507000      1.878933000      0.148958000
H       -5.242023000      2.805474000     -0.302913000
H       -5.444446000      1.684676000      1.058476000
H       -3.818778000      2.025712000      0.433485000
C       -6.499738000      0.570265000     -1.192349000
H       -6.856446000      1.516341000     -1.616681000
H       -6.686234000     -0.212924000     -1.936725000
H       -7.110634000      0.354453000     -0.307960000
C       -4.256719000      1.037163000     -2.161780000
H       -4.671481000      1.950839000     -2.609191000
H       -3.189738000      1.190510000     -1.991442000
H       -4.380443000      0.225501000     -2.890605000
C        6.012853000      0.575004000     -2.156596000
H        6.264485000      1.487281000     -2.710172000
H        6.760221000      0.454519000     -1.363252000
H        6.111666000     -0.266443000     -2.851846000
C        4.555047000      1.964016000     -0.699855000
H        4.860345000      2.846192000     -1.278399000
H        3.552656000      2.132940000     -0.303240000
H        5.253972000      1.857318000      0.139961000
C        3.629832000      0.898584000     -2.799787000
H        3.942315000      1.771723000     -3.389449000
H        3.659968000      0.022919000     -3.460070000
H        2.598053000      1.050693000     -2.478566000
O        0.061088000      1.106235000      2.134096000
C        0.979347000      1.528536000      2.800219000
C        2.449259000      1.851274000      2.623900000
O        0.922935000      1.868683000      4.107321000
C        2.373350000      2.230755000      4.116672000
H        2.644527000      2.657734000      1.914814000
H        3.068302000      0.989250000      2.364962000
H        2.449139000      3.302360000      4.317378000
C        3.145200000      1.404058000      5.117986000
H        4.208746000      1.664576000      5.069717000
H        2.790550000      1.595335000      6.135793000
H        3.041460000      0.334319000      4.907071000
O       -0.382383000      5.368824000      0.088067000
C       -0.968483000      5.463119000      1.431180000
H       -0.490128000      4.697864000      2.047633000
C       -2.465809000      5.195936000      1.339347000
C       -0.622233000      6.857832000      1.932798000
H       -2.947846000      5.924837000      0.678377000
H       -2.664585000      4.188914000      0.962744000
H       -2.918378000      5.279988000      2.333719000
H       -1.010612000      6.993421000      2.947903000
H        0.461757000      7.010208000      1.953969000
H       -1.066619000      7.624522000      1.289102000
129
12a_syn, E = -2667.23212615 a.u.
Y       -0.030452000      0.610660000     -0.623469000
N       -0.093004000     -1.821463000      0.332494000
C       -0.106579000     -2.832421000     -0.747813000
C       -0.828332000     -2.371186000     -2.007944000
O       -0.297368000     -1.098340000     -2.414391000
C       -0.690974000     -0.740999000     -3.747359000
H       -0.565380000     -3.775021000     -0.407647000
H        0.932761000     -3.043938000     -1.009470000
H       -1.908356000     -2.276888000     -1.861667000
H       -0.641644000     -3.103602000     -2.806352000
H       -0.238624000     -1.440496000     -4.461830000
H       -0.337461000      0.274493000     -3.918383000
H       -1.783495000     -0.767278000     -3.840751000
C       -1.284028000     -1.923770000      1.236984000
C       -2.654389000     -1.841019000      0.612273000
C       -3.049185000     -0.648790000     -0.052174000
O       -2.145330000      0.304620000     -0.237199000
C       -3.548873000     -2.899674000      0.766697000
C       -4.865892000     -2.829390000      0.298423000
C       -5.248328000     -1.628990000     -0.318101000
C       -4.395695000     -0.530479000     -0.504619000
H       -3.200597000     -3.794925000      1.279373000
H       -6.266519000     -1.542194000     -0.672079000
C        1.122204000     -1.971563000      1.206083000
C        2.457911000     -2.031124000      0.509840000
C        2.892202000     -0.936197000     -0.277646000
O        2.078833000      0.100913000     -0.444475000
C        3.277597000     -3.150910000      0.697154000
C        4.549173000     -3.233186000      0.131540000
C        4.966577000     -2.131807000     -0.636959000
C        4.196248000     -0.987973000     -0.862868000
H        2.894591000     -3.963665000      1.308006000
H        5.952845000     -2.176704000     -1.083588000
H       -1.166485000     -1.112964000      1.967965000
H       -1.210345000     -2.873140000      1.794014000
H        1.005195000     -2.880265000      1.819729000
H        1.089555000     -1.118651000      1.898210000
C       -4.900883000      0.770097000     -1.165210000
C       -5.819931000     -4.023940000      0.486324000
C        4.738401000      0.180453000     -1.712971000
C        5.480257000     -4.445990000      0.313050000
C        1.445823000      3.392751000      1.484337000
C        1.126568000      4.074144000      0.128497000
O        0.862032000      3.022007000     -0.803897000
C        0.270571000      2.650016000      2.080686000
O       -0.107706000      1.579427000      1.580845000
H        0.227811000      4.695437000      0.216270000
H        1.801009000      4.155789000      2.183247000
H        2.255146000      2.673314000      1.309146000
C        2.326867000      4.933752000     -0.283058000
H        2.126359000      5.494690000     -1.197687000
H        2.560310000      5.660905000      0.503632000
H        3.205979000      4.302681000     -0.450557000
C       -5.979354000     -4.332504000      1.994544000
H       -6.651650000     -5.186908000      2.146781000
H       -5.019465000     -4.576932000      2.462221000
H       -6.398382000     -3.470210000      2.526004000
C       -5.240514000     -5.269571000     -0.226293000
H       -5.900445000     -6.136558000     -0.092565000
H       -5.132432000     -5.087451000     -1.302063000
H       -4.254064000     -5.538300000      0.167218000
C       -7.222310000     -3.755776000     -0.093247000
H       -7.861259000     -4.633430000      0.060884000
H       -7.708475000     -2.903081000      0.394283000
H       -7.186749000     -3.557041000     -1.170531000
C        4.846871000     -5.541169000      1.192405000
H        5.543734000     -6.380616000      1.300189000
H        4.615825000     -5.171362000      2.198140000
H        3.922426000     -5.933346000      0.752529000
C        5.802267000     -5.068431000     -1.066708000
H        6.474406000     -5.929173000     -0.955758000
H        4.886710000     -5.412689000     -1.561937000
H        6.289439000     -4.348398000     -1.732701000
C        6.798940000     -3.997817000      0.987964000
H        7.478486000     -4.850689000      1.113021000
H        7.321848000     -3.239782000      0.395180000
H        6.603821000     -3.569550000      1.978111000
C       -4.715675000      1.956861000     -0.187481000
H       -5.053597000      2.890295000     -0.656380000
H       -5.309360000      1.801147000      0.722443000
H       -3.667374000      2.071346000      0.093617000
C       -6.398809000      0.702477000     -1.527576000
H       -6.705798000      1.656784000     -1.971458000
H       -6.612842000     -0.083686000     -2.261629000
H       -7.030016000      0.530382000     -0.647704000
C       -4.122508000      1.052061000     -2.473779000
H       -4.511043000      1.960483000     -2.953169000
H       -3.057898000      1.198688000     -2.286227000
H       -4.249595000      0.222534000     -3.182436000
C        6.180968000     -0.063266000     -2.202615000
H        6.514761000      0.801768000     -2.787753000
H        6.883500000     -0.188542000     -1.370184000
H        6.255764000     -0.944815000     -2.849978000
C        4.752153000      1.479447000     -0.871014000
H        5.139371000      2.315340000     -1.469270000
H        3.744737000      1.726337000     -0.531908000
H        5.402372000      1.363138000      0.005391000
C        3.852894000      0.381930000     -2.967048000
H        4.238336000      1.211394000     -3.575336000
H        3.856868000     -0.520997000     -3.590551000
H        2.821423000      0.607591000     -2.691480000
O       -0.314940000      1.975426000     -2.359173000
C        0.022127000      3.202739000     -2.021889000
C       -0.789779000      4.929608000     -2.873617000
C       -0.403191000      3.192893000      3.283887000
H       -1.458317000      2.899294000      3.278228000
H       -0.319072000      4.284053000      3.332407000
Si       0.322111000      2.494658000      4.953995000
C       -0.606193000      3.403527000      6.330528000
H       -0.272260000      3.053277000      7.314420000
H       -0.433255000      4.484906000      6.285604000
H       -1.686361000      3.230899000      6.264308000
C        2.178454000      2.858148000      5.051444000
H        2.739629000      2.339225000      4.265671000
H        2.388274000      3.930894000      4.967158000
H        2.577061000      2.520073000      6.015455000
C       -0.007096000      0.635736000      5.016240000
H       -1.080090000      0.422292000      4.952587000
H        0.486958000      0.114458000      4.189041000
H        0.367170000      0.209464000      5.954597000
O       -1.065971000      4.108926000     -1.699848000
C        0.512175000      4.151317000     -3.145414000
H        0.592359000      3.651247000     -4.112316000
H        1.427715000      4.706616000     -2.938048000
C       -0.720826000      6.410338000     -2.552286000
H       -1.679053000      6.760559000     -2.151846000
H        0.057652000      6.623205000     -1.811042000
H       -0.500475000      6.987341000     -3.458879000
H       -1.558677000      4.744274000     -3.634170000
134
12b_syn, E = -3013.30562871 a.u.
Y        0.066927000      0.296646000     -0.693048000
N        0.386151000     -1.949164000      0.609691000
C        0.654868000     -3.083558000     -0.302105000
C       -0.057399000     -2.976137000     -1.645176000
O        0.200373000     -1.682254000     -2.214161000
C       -0.131688000     -1.621932000     -3.608356000
H        0.379797000     -4.044243000      0.163007000
H        1.730622000     -3.102277000     -0.489205000
H       -1.138555000     -3.120705000     -1.561892000
H        0.350430000     -3.746041000     -2.316060000
H        0.538866000     -2.282161000     -4.173348000
H       -0.009297000     -0.584926000     -3.916424000
H       -1.173045000     -1.928606000     -3.763472000
C       -0.823310000     -2.173453000      1.464293000
C       -2.127329000     -2.450785000      0.760870000
C       -2.686520000     -1.451218000     -0.080165000
O       -1.986339000     -0.341601000     -0.289551000
C       -2.797157000     -3.651790000      0.990168000
C       -4.044096000     -3.920990000      0.415219000
C       -4.588289000     -2.916332000     -0.398012000
C       -3.964067000     -1.688453000     -0.668971000
H       -2.327296000     -4.385078000      1.643688000
H       -5.555057000     -3.100132000     -0.846008000
C        1.540231000     -1.710196000      1.547298000
C        2.911035000     -1.649263000      0.924174000
C        3.195576000     -0.664814000     -0.054226000
O        2.229387000      0.163914000     -0.434483000
C        3.896358000     -2.547954000      1.350558000
C        5.193086000     -2.511393000      0.840427000
C        5.457587000     -1.527458000     -0.128913000
C        4.518086000     -0.604991000     -0.597390000
H        3.621588000     -3.283327000      2.101557000
H        6.459714000     -1.486184000     -0.539388000
H       -0.922207000     -1.268724000      2.077697000
H       -0.608314000     -3.007598000      2.153414000
H        1.538253000     -2.499422000      2.316901000
H        1.310470000     -0.766666000      2.061668000
C       -4.638498000     -0.644296000     -1.586489000
C       -4.756551000     -5.256813000      0.697314000
C        4.898441000      0.441948000     -1.665291000
C        6.304802000     -3.480898000      1.281280000
C        1.121940000      3.565940000      0.810952000
C        0.754684000      3.960703000     -0.637958000
O        0.609110000      2.734806000     -1.363761000
C        0.014322000      2.845622000      1.551987000
O       -0.208663000      1.637347000      1.276062000
H       -0.204806000      4.489214000     -0.656804000
H        1.447435000      4.455640000      1.350700000
H        1.968028000      2.871042000      0.760888000
C        1.861706000      4.846815000     -1.217026000
H        1.625075000      5.173785000     -2.231808000
H        1.988293000      5.745299000     -0.601353000
H        2.811201000      4.302729000     -1.244627000
C       -5.024017000     -5.391789000      2.215782000
H       -5.522511000     -6.343814000      2.439770000
H       -4.094434000     -5.358086000      2.794170000
H       -5.666906000     -4.578322000      2.571568000
C       -3.863142000     -6.433069000      0.234955000
H       -4.350338000     -7.395009000      0.440493000
H       -3.668657000     -6.374329000     -0.842521000
H       -2.895910000     -6.434407000      0.749236000
C       -6.107261000     -5.372404000     -0.035343000
H       -6.570901000     -6.339487000      0.192652000
H       -6.808148000     -4.588938000      0.274784000
H       -5.987673000     -5.310811000     -1.123167000
C        5.818740000     -4.479087000      2.349536000
H        6.639893000     -5.146837000      2.635411000
H        5.475994000     -3.968521000      3.257071000
H        4.997933000     -5.104453000      1.979249000
C        6.804046000     -4.293007000      0.062400000
H        7.604264000     -4.983563000      0.358721000
H        5.988827000     -4.883572000     -0.372055000
H        7.199672000     -3.643037000     -0.725341000
C        7.488269000     -2.682899000      1.879690000
H        8.293936000     -3.360124000      2.191521000
H        7.908990000     -1.976418000      1.156304000
H        7.167148000     -2.109239000      2.756979000
C       -4.796073000      0.705769000     -0.846901000
H       -5.303142000      1.432177000     -1.495654000
H       -5.402493000      0.582491000      0.059309000
H       -3.824607000      1.114422000     -0.566973000
C       -6.046633000     -1.083402000     -2.039869000
H       -6.483152000     -0.297711000     -2.667439000
H       -6.024417000     -2.002838000     -2.636738000
H       -6.723022000     -1.241382000     -1.191369000
C       -3.788506000     -0.429422000     -2.862200000
H       -4.287677000      0.284546000     -3.531288000
H       -2.799918000     -0.032051000     -2.626933000
H       -3.674175000     -1.373634000     -3.411350000
C        6.379896000      0.350556000     -2.085146000
H        6.590336000      1.120971000     -2.836342000
H        7.059071000      0.519757000     -1.241210000
H        6.624511000     -0.619656000     -2.533138000
C        4.665947000      1.866376000     -1.107126000
H        4.932298000      2.618541000     -1.862140000
H        3.619189000      2.000951000     -0.830798000
H        5.291344000      2.040858000     -0.222398000
C        4.043605000      0.235705000     -2.939384000
H        4.309124000      0.981994000     -3.700258000
H        4.224125000     -0.758616000     -3.367020000
H        2.979044000      0.330351000     -2.719800000
N       -0.713066000      3.448713000      2.525296000
Si      -0.788542000      5.225568000      2.903441000
Si      -1.784751000      2.309113000      3.499624000
H       -0.022950000      5.935268000      1.835593000
C        0.008214000      5.561907000      4.577325000
C       -2.577662000      5.806336000      2.805667000
H       -2.305336000      3.256917000      4.540836000
C       -0.725840000      1.031717000      4.391905000
C       -3.220713000      1.622008000      2.512986000
H        1.052517000      5.231307000      4.591745000
H       -0.523992000      5.051308000      5.386665000
H       -0.007586000      6.637859000      4.788822000
H       -3.016011000      5.542814000      1.836877000
H       -2.603298000      6.898988000      2.899084000
H       -3.205058000      5.385089000      3.596463000
H        0.091899000      1.516124000      4.936830000
H       -0.298919000      0.302941000      3.699216000
H       -1.344213000      0.495046000      5.121592000
H       -3.807400000      2.430351000      2.063079000
H       -3.884591000      1.057372000      3.179679000
H       -2.876054000      0.961071000      1.713116000
O       -0.433456000      1.269577000     -2.638429000
C       -0.311123000      2.575165000     -2.511940000
C       -1.482920000      3.985965000     -3.521318000
C       -0.080618000      3.411265000     -3.796565000
H        0.029956000      2.790612000     -4.687675000
H        0.726785000      4.143828000     -3.751948000
O       -1.534547000      3.313831000     -2.228570000
C       -1.656942000      5.488749000     -3.408492000
H       -1.601751000      5.955454000     -4.399812000
H       -2.633802000      5.730715000     -2.974188000
H       -0.880662000      5.933577000     -2.775315000
H       -2.251437000      3.564568000     -4.181477000
124
12c_syn, E = -2412.45797649 a.u.
Y       -0.092571000     -0.703597000     -0.194158000
N       -0.261016000      1.815867000      0.457394000
C       -0.353767000      2.688374000     -0.734563000
C       -1.073004000      2.042763000     -1.913782000
O       -0.491842000      0.751071000     -2.160420000
C       -0.801810000      0.232940000     -3.461355000
H       -0.854542000      3.640580000     -0.496270000
H        0.667540000      2.917996000     -1.046748000
H       -2.147414000      1.926164000     -1.742668000
H       -0.923187000      2.673197000     -2.801523000
H       -0.374785000      0.890428000     -4.228975000
H       -0.357518000     -0.760157000     -3.515114000
H       -1.888855000      0.164534000     -3.594866000
C       -1.431196000      1.971309000      1.379859000
C       -2.806756000      1.749135000      0.803946000
C       -3.156428000      0.465745000      0.306171000
O       -2.216110000     -0.473290000      0.247124000
C       -3.743274000      2.781909000      0.832147000
C       -5.058501000      2.600852000      0.389495000
C       -5.393094000      1.319031000     -0.069161000
C       -4.497040000      0.240652000     -0.121905000
H       -3.428902000      3.748614000      1.221792000
H       -6.407024000      1.148156000     -0.403309000
C        0.969633000      2.131492000      1.268244000
C        2.281180000      2.173378000      0.525662000
C        2.751213000      1.009466000     -0.131812000
O        1.981705000     -0.071009000     -0.150557000
C        3.046485000      3.346173000      0.543871000
C        4.299044000      3.413267000     -0.065052000
C        4.755846000      2.240747000     -0.694522000
C        4.038982000      1.042524000     -0.752398000
H        2.637417000      4.212000000      1.057251000
H        5.730366000      2.273702000     -1.167151000
H       -1.256800000      1.262208000      2.201004000
H       -1.392888000      2.982765000      1.817901000
H        0.817546000      3.100814000      1.770909000
H        1.002345000      1.366568000      2.055202000
C       -4.953555000     -1.146227000     -0.622239000
C       -6.061166000      3.768864000      0.433830000
C        4.616347000     -0.202368000     -1.458732000
C        5.172309000      4.681077000     -0.068949000
O       -0.583582000     -3.257118000      0.006940000
C       -0.558864000     -4.261750000      1.027765000
H        0.384774000     -4.811208000      0.945694000
C       -1.752807000     -5.215731000      0.930699000
H       -2.689586000     -4.649212000      0.915835000
H       -1.766429000     -5.896744000      1.789923000
C       -0.609838000     -3.532656000      2.393472000
H       -0.552552000     -4.274481000      3.194291000
H       -1.558957000     -2.991332000      2.466995000
C        1.086250000     -5.101203000     -2.094622000
C        0.098511000     -3.435230000     -1.303088000
O        0.160150000     -2.217397000     -1.800733000
H       -1.707346000     -5.826515000      0.026591000
H        1.705713000     -0.555913000      4.452571000
C        2.574295000     -1.211149000      4.566858000
H        3.463522000     -0.579976000      4.670870000
H        2.459049000     -1.798738000      5.484500000
C        2.735417000     -2.121906000      3.356752000
O        1.531641000     -2.976158000      3.246681000
H        2.790242000     -1.533844000      2.438063000
C        3.908461000     -3.083853000      3.455746000
H        4.841845000     -2.514508000      3.516908000
H        3.827698000     -3.713382000      4.348736000
H        3.958784000     -3.727997000      2.572747000
C        0.504460000     -2.533094000      2.547295000
O        0.472656000     -1.406432000      2.041594000
C        4.721247000     -1.377138000     -0.455325000
H        5.129396000     -2.265851000     -0.953997000
H        5.392611000     -1.117354000      0.373737000
H        3.739941000     -1.631387000     -0.050967000
C        6.030125000      0.045723000     -2.024388000
H        6.395203000     -0.873023000     -2.498217000
H        6.037856000      0.832851000     -2.787728000
H        6.747632000      0.320306000     -1.241881000
C        3.710095000     -0.615496000     -2.644515000
H        4.144389000     -1.479588000     -3.164799000
H        2.709792000     -0.890108000     -2.307467000
H        3.627118000      0.205348000     -3.368415000
C        6.516862000      4.392063000      0.640822000
H        7.155945000      5.284619000      0.640021000
H        6.350832000      4.093240000      1.682507000
H        7.069983000      3.585600000      0.147943000
C        4.494915000      5.858653000      0.658502000
H        5.145855000      6.740278000      0.626396000
H        3.543174000      6.133103000      0.188624000
H        4.301406000      5.629487000      1.712926000
C        5.452017000      5.120053000     -1.526483000
H        6.078791000      6.021016000     -1.546548000
H        5.971677000      4.340372000     -2.093357000
H        4.516352000      5.345220000     -2.051762000
C       -4.169090000     -1.540622000     -1.896896000
H       -4.497481000     -2.524824000     -2.257499000
H       -4.351642000     -0.814611000     -2.699839000
H       -3.096116000     -1.586428000     -1.703657000
C       -4.714398000     -2.202890000      0.484125000
H       -5.019246000     -3.197591000      0.131531000
H       -3.659579000     -2.235410000      0.763576000
H       -5.306592000     -1.966510000      1.377022000
C       -6.454444000     -1.185040000     -0.977305000
H       -6.721851000     -2.197130000     -1.303347000
H       -7.088868000     -0.937280000     -0.118333000
H       -6.704682000     -0.500868000     -1.796627000
C       -7.450671000      3.374069000     -0.102232000
H       -8.124899000      4.237431000     -0.056783000
H       -7.406583000      3.043702000     -1.146523000
H       -7.902958000      2.570646000      0.490359000
C       -5.533958000      4.940724000     -0.428882000
H       -6.230960000      5.788152000     -0.399453000
H       -4.560743000      5.299128000     -0.075971000
H       -5.417537000      4.632991000     -1.474830000
C       -6.233004000      4.252851000      1.893816000
H       -6.938204000      5.092564000      1.943123000
H       -6.618444000      3.446634000      2.528622000
H       -5.283638000      4.589722000      2.324104000
C       -0.356232000     -4.581274000     -2.242190000
H       -0.651593000     -4.223721000     -3.230252000
H       -1.121285000     -5.249593000     -1.844631000
O        1.368435000     -4.102661000     -1.069218000
C        1.313968000     -6.520797000     -1.611235000
H        1.085299000     -7.236662000     -2.410386000
H        2.359989000     -6.663741000     -1.317062000
H        0.680025000     -6.755335000     -0.748412000
H        1.703924000     -4.898383000     -2.978431000
129
13a_syn, E = -2667.23657329 a.u.
Y        0.065036000     -0.624492000     -0.739185000
N        0.313862000      1.552321000      0.616298000
C        0.487867000      2.724632000     -0.276122000
C       -0.169026000      2.582967000     -1.646352000
O        0.256635000      1.352470000     -2.263176000
C       -0.005170000      1.325597000     -3.669686000
H        0.098371000      3.640608000      0.194062000
H        1.560262000      2.859521000     -0.430193000
H       -1.260523000      2.597758000     -1.595359000
H        0.166949000      3.421458000     -2.273047000
H        0.558702000      2.126342000     -4.164750000
H        0.323679000      0.356093000     -4.043234000
H       -1.076745000      1.445733000     -3.867377000
C       -0.890141000      1.669436000      1.500999000
C       -2.196598000      2.017815000      0.834450000
C       -2.739026000      1.153623000     -0.158313000
O       -2.023973000      0.110593000     -0.559432000
C       -2.878703000      3.163171000      1.242789000
C       -4.127243000      3.511220000      0.717575000
C       -4.663437000      2.636872000     -0.236536000
C       -4.026705000      1.472580000     -0.693062000
H       -2.413805000      3.792442000      1.999862000
H       -5.632248000      2.874713000     -0.652441000
C        1.504940000      1.368310000      1.519084000
C        2.857644000      1.415208000      0.856152000
C        3.153432000      0.513540000     -0.195597000
O        2.210618000     -0.321220000     -0.609098000
C        3.816401000      2.326440000      1.314745000
C        5.099263000      2.377527000      0.770680000
C        5.380271000      1.463226000     -0.260629000
C        4.466841000      0.533165000     -0.762966000
H        3.532825000      3.000978000      2.117952000
H        6.374577000      1.484056000     -0.691476000
H       -0.973592000      0.706286000      2.020250000
H       -0.680059000      2.431879000      2.269337000
H        1.472254000      2.139033000      2.306311000
H        1.348657000      0.401737000      2.018440000
C       -4.716577000      0.568392000     -1.737859000
C       -4.843013000      4.789089000      1.192681000
C        4.867533000     -0.458248000     -1.874173000
C        6.182136000      3.365238000      1.241950000
O       -2.046665000     -2.974837000     -1.661409000
C       -2.149603000     -4.042127000     -0.677764000
H       -1.258081000     -4.666706000     -0.725380000
C       -3.400131000     -4.848089000     -1.012321000
H       -4.291568000     -4.214343000     -0.967245000
H       -3.521339000     -5.675679000     -0.304859000
C       -2.243699000     -3.369598000      0.713463000
H       -2.716606000     -4.091168000      1.391088000
H       -2.893614000     -2.494673000      0.630024000
C        1.158936000     -3.546291000     -1.860012000
C       -0.997057000     -2.797040000     -2.474138000
O       -0.803929000     -1.650290000     -2.896703000
H       -3.326018000     -5.265354000     -2.021817000
C       -0.921496000     -2.940220000      1.352521000
O       -0.564218000     -1.752941000      1.337622000
C        4.710870000     -1.907000000     -1.350407000
H        4.953502000     -2.627478000     -2.143481000
H        5.397357000     -2.085594000     -0.513249000
H        3.691612000     -2.089549000     -1.005436000
C        6.332792000     -0.287082000     -2.324436000
H        6.558974000     -1.022249000     -3.105945000
H        6.523551000      0.707902000     -2.743809000
H        7.038634000     -0.454090000     -1.502496000
C        3.978357000     -0.249207000     -3.124005000
H        4.249346000     -0.968073000     -3.909089000
H        2.923115000     -0.379922000     -2.879869000
H        4.116336000      0.760679000     -3.530639000
C        7.406233000      2.583523000      1.776508000
H        8.193006000      3.273777000      2.107579000
H        7.124482000      1.953856000      2.628524000
H        7.836845000      1.930749000      1.009718000
C        5.679833000      4.288267000      2.368742000
H        6.479934000      4.973421000      2.672662000
H        4.827315000      4.897520000      2.046197000
H        5.376275000      3.719835000      3.255560000
C        6.627008000      4.257165000      0.058147000
H        7.407455000      4.961277000      0.374701000
H        7.030388000      3.663041000     -0.768716000
H        5.782100000      4.837719000     -0.330590000
C       -3.863533000      0.482698000     -3.025713000
H       -4.363933000     -0.149304000     -3.772062000
H       -3.735914000      1.480055000     -3.467215000
H       -2.881483000      0.055773000     -2.819502000
C       -4.903584000     -0.850245000     -1.150405000
H       -5.396820000     -1.504449000     -1.882396000
H       -3.935772000     -1.282081000     -0.896432000
H       -5.529965000     -0.815626000     -0.249967000
C       -6.113314000      1.083252000     -2.144419000
H       -6.552993000      0.392117000     -2.873327000
H       -6.798460000      1.139760000     -1.290374000
H       -6.071695000      2.072344000     -2.615668000
C       -6.200389000      4.999531000      0.494559000
H       -6.666772000      5.921223000      0.862136000
H       -6.089757000      5.094643000     -0.591814000
H       -6.894099000      4.175061000      0.695431000
C       -3.958059000      6.023029000      0.892913000
H       -4.448431000      6.944694000      1.232182000
H       -2.987588000      5.958010000      1.397040000
H       -3.769711000      6.114634000     -0.183351000
C       -5.098995000      4.708683000      2.716920000
H       -5.599924000      5.617642000      3.074786000
H       -5.736495000      3.850561000      2.959558000
H       -4.165652000      4.599596000      3.279822000
C       -0.045262000     -3.910973000     -2.807446000
H        0.215642000     -3.857902000     -3.868807000
H       -0.452827000     -4.903435000     -2.595194000
O        0.627342000     -2.835090000     -0.781656000
C        1.929813000     -4.788782000     -1.413474000
H        2.328854000     -5.347819000     -2.270035000
H        2.766873000     -4.490385000     -0.774440000
H        1.281112000     -5.458219000     -0.833638000
H        1.846999000     -2.916344000     -2.451705000
C       -0.151282000     -3.954186000      2.116106000
H       -0.399937000     -4.972969000      1.797790000
H        0.915625000     -3.774645000      1.950753000
Si      -0.430911000     -3.850589000      4.035442000
C       -2.280892000     -3.997329000      4.425029000
H       -2.852497000     -3.159228000      4.009284000
H       -2.707317000     -4.928213000      4.032410000
H       -2.441347000     -3.995934000      5.509816000
C        0.512388000     -5.313351000      4.782919000
H        0.422614000     -5.312146000      5.875784000
H        0.125306000     -6.271867000      4.418187000
H        1.579226000     -5.265138000      4.536522000
C        0.255531000     -2.206072000      4.661711000
H        1.329216000     -2.125340000      4.457077000
H       -0.241035000     -1.362156000      4.171631000
H        0.108588000     -2.108849000      5.743885000
134
13b_syn, E = -3013.31193874 a.u.
Y       -0.001368000      0.380801000     -0.789129000
N       -0.169788000     -1.776129000      0.669160000
C       -0.239702000     -2.998849000     -0.167943000
C        0.407650000     -2.862732000     -1.542718000
O       -0.111598000     -1.693878000     -2.205527000
C        0.106750000     -1.723346000     -3.619564000
H        0.223124000     -3.856166000      0.343855000
H       -1.296007000     -3.230832000     -0.318355000
H        1.496892000     -2.791682000     -1.493723000
H        0.138371000     -3.748726000     -2.135266000
H       -0.414696000     -2.585561000     -4.054327000
H       -0.299332000     -0.799824000     -4.031353000
H        1.177746000     -1.780514000     -3.846680000
C        1.015866000     -1.764835000      1.586271000
C        2.352144000     -2.086090000      0.969406000
C        2.869708000     -1.258401000     -0.066632000
O        2.120398000     -0.263383000     -0.525128000
C        3.078963000     -3.169750000      1.460551000
C        4.347821000     -3.495189000      0.971637000
C        4.851094000     -2.668125000     -0.040601000
C        4.170383000     -1.565198000     -0.579084000
H        2.633426000     -3.766314000      2.254836000
H        5.830700000     -2.894364000     -0.436902000
C       -1.391401000     -1.646909000      1.535675000
C       -2.720541000     -1.778919000      0.838627000
C       -3.036349000     -0.900556000     -0.226117000
O       -2.134378000     -0.007510000     -0.609013000
C       -3.639491000     -2.739444000      1.277451000
C       -4.901175000     -2.865125000      0.696788000
C       -5.200769000     -1.977392000     -0.352600000
C       -4.325647000     -1.001881000     -0.837701000
H       -3.341848000     -3.391392000      2.094183000
H       -6.178493000     -2.058160000     -0.813377000
H        1.035092000     -0.765035000      2.038249000
H        0.829866000     -2.484432000      2.400880000
H       -1.336764000     -2.400597000      2.338719000
H       -1.306073000     -0.664933000      2.019535000
C        4.830427000     -0.715702000     -1.687582000
C        5.122623000     -4.693510000      1.550305000
C       -4.740437000     -0.057574000     -1.984758000
C       -5.943200000     -3.904625000      1.148645000
O        2.045119000      2.626984000     -1.764777000
C        2.094364000      3.749243000     -0.837703000
H        1.177452000      4.328387000     -0.930087000
C        3.316736000      4.586317000     -1.197636000
H        4.231055000      3.990593000     -1.109980000
H        3.394596000      5.452501000     -0.532233000
C        2.201133000      3.143516000      0.585821000
H        2.774845000      3.835990000      1.206879000
H        2.770830000      2.213543000      0.510612000
C       -1.133286000      3.166940000     -2.235576000
C        1.065947000      2.415697000     -2.654279000
O        0.903778000      1.249689000     -3.032091000
H        3.240878000      4.948322000     -2.228248000
C        0.895535000      2.793596000      1.304416000
O        0.439134000      1.625310000      1.231177000
C       -4.664167000      1.413456000     -1.507523000
H       -4.939024000      2.091746000     -2.326831000
H       -5.365654000      1.584553000     -0.681229000
H       -3.658153000      1.662286000     -1.165347000
C       -6.182828000     -0.311122000     -2.469414000
H       -6.422821000      0.394308000     -3.273781000
H       -6.313283000     -1.323129000     -2.870605000
H       -6.918270000     -0.161253000     -1.670399000
C       -3.806769000     -0.260452000     -3.202951000
H       -4.090051000      0.419794000     -4.017546000
H       -2.766792000     -0.066989000     -2.935048000
H       -3.881829000     -1.288003000     -3.580594000
C       -7.217929000     -3.183524000      1.648629000
H       -7.976367000     -3.911734000      1.964265000
H       -6.989387000     -2.536630000      2.503672000
H       -7.661822000     -2.557123000      0.867568000
C       -5.421125000     -4.794516000      2.293149000
H       -6.190847000     -5.520457000      2.580344000
H       -4.529199000     -5.358084000      1.995247000
H       -5.171444000     -4.207122000      3.184353000
C       -6.314619000     -4.825512000     -0.038372000
H       -7.066924000     -5.564680000      0.265857000
H       -6.727110000     -4.257731000     -0.879052000
H       -5.433462000     -5.366636000     -0.402678000
C        3.963924000     -0.732425000     -2.969172000
H        4.446382000     -0.144109000     -3.761657000
H        3.850893000     -1.759552000     -3.341042000
H        2.976039000     -0.309870000     -2.783563000
C        4.992667000      0.740803000     -1.194408000
H        5.467650000      1.356893000     -1.970305000
H        4.018474000      1.169087000     -0.961511000
H        5.625368000      0.776771000     -0.298445000
C        6.233859000     -1.226463000     -2.076878000
H        6.647097000     -0.578487000     -2.858908000
H        6.932536000     -1.207757000     -1.232178000
H        6.208213000     -2.246993000     -2.476904000
C        6.477575000     -4.913298000      0.850474000
H        6.985188000     -5.780475000      1.289243000
H        6.355393000     -5.107616000     -0.221378000
H        7.141313000     -4.048911000      0.966377000
C        4.289203000     -5.987175000      1.387014000
H        4.825137000     -6.848729000      1.805899000
H        3.323583000     -5.917016000      1.899607000
H        4.090799000     -6.192476000      0.328427000
C        5.395878000     -4.454635000      3.054984000
H        5.938881000     -5.303175000      3.491343000
H        6.000137000     -3.551779000      3.201477000
H        4.465805000     -4.327171000      3.619552000
C        0.139404000      3.508097000     -3.102552000
H       -0.039575000      3.414906000     -4.178073000
H        0.522407000      4.510897000     -2.893365000
O       -0.684651000      2.523187000     -1.084543000
C       -1.951746000      4.420729000     -1.923268000
H       -2.280753000      4.929287000     -2.839319000
H       -2.837466000      4.145763000     -1.341975000
H       -1.357989000      5.127144000     -1.328192000
H       -1.763570000      2.499961000     -2.852723000
N        0.278850000      3.693325000      2.111806000
Si       0.651243000      5.457899000      2.297914000
Si      -1.132985000      3.001314000      3.071097000
H        1.662991000      5.801228000      1.252787000
C        1.392041000      5.784994000      3.999931000
C       -0.894611000      6.479935000      1.960927000
H       -1.459419000      4.185723000      3.936676000
C       -0.555227000      1.632552000      4.231196000
C       -2.637619000      2.605521000      2.024923000
H        2.296810000      5.188006000      4.158587000
H        0.682315000      5.548537000      4.799467000
H        1.665251000      6.843052000      4.092393000
H       -1.324761000      6.220670000      0.987595000
H       -0.625947000      7.543247000      1.939419000
H       -1.663631000      6.340407000      2.726104000
H        0.359459000      1.930363000      4.755870000
H       -0.361182000      0.697986000      3.700368000
H       -1.329708000      1.450392000      4.986232000
H       -2.944761000      3.488305000      1.454861000
H       -3.466064000      2.324703000      2.688071000
H       -2.458942000      1.794360000      1.315368000
124
13c-syn, E = -2412.46457254 a.u.
Y        0.007041000     -0.845934000     -0.369115000
N        0.106479000      1.558178000      0.552629000
C        0.148448000      2.548566000     -0.551044000
C       -0.558626000      2.108261000     -1.830122000
O       -0.063479000      0.817521000     -2.236006000
C       -0.392976000      0.503283000     -3.592650000
H       -0.285496000      3.510293000     -0.236451000
H        1.199382000      2.720694000     -0.791729000
H       -1.644669000      2.055229000     -1.718181000
H       -0.319937000      2.836452000     -2.618435000
H        0.079972000      1.230469000     -4.264649000
H       -0.006966000     -0.495273000     -3.797273000
H       -1.479247000      0.509149000     -3.739520000
C       -1.067382000      1.752531000      1.464023000
C       -2.425561000      1.848290000      0.818118000
C       -2.924052000      0.758106000      0.050649000
O       -2.132531000     -0.284947000     -0.169579000
C       -3.193595000      2.992754000      1.029008000
C       -4.487789000      3.123203000      0.515438000
C       -4.976274000      2.032806000     -0.215912000
C       -4.254201000      0.855741000     -0.466136000
H       -2.760251000      3.797197000      1.621111000
H       -5.978115000      2.101324000     -0.615794000
C        1.340491000      1.640159000      1.411760000
C        2.661337000      1.675432000      0.686748000
C        2.998692000      0.631058000     -0.208594000
O        2.118859000     -0.336783000     -0.425333000
C        3.555397000      2.721886000      0.941848000
C        4.811977000      2.776950000      0.340086000
C        5.133121000      1.726892000     -0.539206000
C        4.283768000      0.658155000     -0.837046000
H        3.241835000      3.499567000      1.632419000
H        6.106175000      1.751119000     -1.015938000
H       -1.039161000      0.912377000      2.169052000
H       -0.897354000      2.670643000      2.050349000
H        1.267432000      2.535862000      2.049910000
H        1.286708000      0.772007000      2.083891000
C       -4.900122000     -0.294324000     -1.269479000
C       -5.304476000      4.403207000      0.771785000
C        4.723260000     -0.469428000     -1.793195000
C        5.823422000      3.909177000      0.596042000
O       -1.936996000     -3.472078000     -0.645600000
C       -1.887204000     -4.333716000      0.527429000
H       -0.940234000     -4.870917000      0.545560000
C       -3.065635000     -5.296475000      0.440492000
H       -4.012985000     -4.748312000      0.418932000
H       -3.069005000     -5.972094000      1.302535000
C       -1.979426000     -3.415933000      1.768981000
H       -2.319558000     -4.029053000      2.609997000
H       -2.718191000     -2.634364000      1.577223000
C        1.287381000     -3.830228000     -1.003576000
C       -0.966782000     -3.389805000     -1.563906000
O       -0.898676000     -2.339516000     -2.214760000
H       -2.997699000     -5.899711000     -0.470618000
H        0.628762000     -1.288052000      4.392691000
C        1.235748000     -2.169287000      4.616572000
H        2.225921000     -1.828538000      4.939089000
H        0.775262000     -2.717573000      5.446379000
C        1.379214000     -3.064421000      3.391251000
O        0.044870000     -3.533297000      2.973986000
H        1.788580000     -2.511046000      2.544074000
C        2.189295000     -4.324599000      3.652781000
H        3.208265000     -4.050020000      3.946199000
H        1.745904000     -4.916490000      4.461373000
H        2.246399000     -4.942555000      2.752444000
C       -0.681006000     -2.749216000      2.196385000
O       -0.371977000     -1.584557000      1.929424000
C        4.713905000     -1.819998000     -1.035599000
H        4.989754000     -2.639025000     -1.713704000
H        5.443849000     -1.802513000     -0.216436000
H        3.727531000     -2.025077000     -0.615985000
C        6.148173000     -0.261039000     -2.345363000
H        6.402574000     -1.093342000     -3.012391000
H        6.235973000      0.664351000     -2.926949000
H        6.900096000     -0.237638000     -1.547980000
C        3.767497000     -0.540710000     -3.009116000
H        4.060931000     -1.362406000     -3.676354000
H        2.737131000     -0.701920000     -2.688350000
H        3.808047000      0.391720000     -3.586275000
C        7.134269000      3.320348000      1.170862000
H        7.867522000      4.115777000      1.356896000
H        6.946009000      2.802601000      2.118680000
H        7.591440000      2.600205000      0.484086000
C        5.291466000      4.950146000      1.599733000
H        6.042000000      5.733850000      1.756512000
H        4.378018000      5.435644000      1.236758000
H        5.073940000      4.500145000      2.575366000
C        6.134862000      4.641665000     -0.731065000
H        6.859483000      5.449955000     -0.567502000
H        6.556292000      3.962427000     -1.479707000
H        5.224666000      5.081552000     -1.155521000
C       -4.092974000     -0.571888000     -2.559741000
H       -4.565079000     -1.378530000     -3.137105000
H       -4.070449000      0.322125000     -3.197231000
H       -3.070192000     -0.871036000     -2.328150000
C       -4.936763000     -1.573242000     -0.400796000
H       -5.396724000     -2.400531000     -0.958418000
H       -3.925069000     -1.864703000     -0.119983000
H       -5.529545000     -1.405040000      0.507225000
C       -6.351712000      0.013669000     -1.692604000
H       -6.754458000     -0.844271000     -2.244031000
H       -7.006679000      0.186791000     -0.830670000
H       -6.416472000      0.886411000     -2.352966000
C       -6.690842000      4.361227000      0.100764000
H       -7.229323000      5.294980000      0.301786000
H       -6.612708000      4.251237000     -0.987003000
H       -7.304247000      3.537450000      0.483261000
C       -4.543535000      5.629661000      0.213424000
H       -5.106785000      6.553277000      0.399371000
H       -3.558086000      5.742423000      0.678422000
H       -4.393013000      5.535634000     -0.868605000
C       -5.515390000      4.588604000      2.293892000
H       -6.086938000      5.503155000      2.498920000
H       -6.066624000      3.740403000      2.716272000
H       -4.561949000      4.664077000      2.827851000
C        0.055980000     -4.473313000     -1.747323000
H        0.236644000     -4.623452000     -2.816043000
H       -0.241302000     -5.427011000     -1.302912000
O        0.776275000     -2.966850000     -0.031639000
C        2.208962000     -4.898341000     -0.414616000
H        2.589533000     -5.575366000     -1.190671000
H        3.063013000     -4.418471000      0.073937000
H        1.676088000     -5.496245000      0.336021000
H        1.860625000     -3.274634000     -1.767814000
129
14a_syn, E = -2667.25561294 a.u.
Y       -0.530342000     -0.068773000      0.893720000
N       -1.970506000      1.147006000     -0.957292000
C       -3.068919000      1.913556000     -0.332304000
C       -3.656777000      1.249169000      0.907570000
O       -2.588401000      0.909849000      1.810844000
C       -3.048762000      0.594332000      3.134116000
H       -3.887509000      2.100023000     -1.047867000
H       -2.659154000      2.883279000     -0.038243000
H       -4.222862000      0.343527000      0.670389000
H       -4.324926000      1.964877000      1.406546000
H       -3.494683000      1.487109000      3.589777000
H       -2.170986000      0.266781000      3.691236000
H       -3.790818000     -0.212686000      3.093302000
C       -2.459461000      0.122078000     -1.933856000
C       -3.376968000     -0.959858000     -1.423821000
C       -2.882747000     -1.901338000     -0.482329000
O       -1.666640000     -1.714613000      0.027394000
C       -4.664624000     -1.082196000     -1.945589000
C       -5.514693000     -2.131532000     -1.578065000
C       -4.996353000     -3.069311000     -0.673591000
C       -3.709684000     -3.003135000     -0.117905000
H       -4.997969000     -0.338355000     -2.667495000
H       -5.626571000     -3.900297000     -0.388007000
C       -1.047440000      2.055750000     -1.724520000
C       -0.473788000      3.235850000     -0.983876000
C        0.373283000      3.017375000      0.128871000
O        0.553051000      1.772510000      0.562952000
C       -0.721043000      4.531691000     -1.453144000
C       -0.136788000      5.649850000     -0.859433000
C        0.720724000      5.407827000      0.229106000
C        1.003908000      4.140693000      0.746123000
H       -1.380584000      4.644126000     -2.309140000
H        1.193257000      6.264590000      0.695067000
H       -1.554152000     -0.342562000     -2.347835000
H       -2.958411000      0.648451000     -2.765135000
H       -1.579215000      2.421917000     -2.618205000
H       -0.233613000      1.410532000     -2.083954000
C       -3.206633000     -4.091731000      0.853735000
C       -6.931746000     -2.228072000     -2.173506000
C        1.966146000      3.959469000      1.938463000
C       -0.380282000      7.090526000     -1.344728000
O        3.173925000     -2.587786000      1.402478000
C        2.279711000     -0.973709000      2.895867000
C        0.915663000     -1.092662000      3.662365000
O       -0.132770000     -0.562656000      2.928244000
C        2.260326000     -1.640068000      1.549208000
O        1.460649000     -1.353449000      0.646985000
H        1.072130000     -0.502896000      4.584067000
H        3.099858000     -1.382445000      3.492405000
H        2.472901000      0.091697000      2.723034000
C        0.636114000     -2.543795000      4.081828000
H        1.444363000     -2.951734000      4.702514000
H       -0.295149000     -2.582735000      4.656092000
H        0.508714000     -3.187897000      3.203113000
C       -6.840924000     -2.357453000     -3.713133000
H       -7.842754000     -2.423403000     -4.156929000
H       -6.333221000     -1.497350000     -4.163019000
H       -6.283245000     -3.257803000     -3.995738000
C       -7.733736000     -0.952781000     -1.818817000
H       -8.742866000     -0.996822000     -2.248284000
H       -7.831940000     -0.843825000     -0.732106000
H       -7.248414000     -0.048790000     -2.202681000
C       -7.714433000     -3.443196000     -1.639393000
H       -8.716479000     -3.462535000     -2.083881000
H       -7.222401000     -4.389131000     -1.892830000
H       -7.835893000     -3.403090000     -0.550763000
C       -1.359177000      7.147719000     -2.533362000
H       -1.508385000      8.188896000     -2.842471000
H       -0.978846000      6.596878000     -3.401404000
H       -2.341006000      6.736016000     -2.271514000
C       -0.977943000      7.936919000     -0.195079000
H       -1.150622000      8.969643000     -0.524580000
H       -1.936375000      7.521341000      0.137785000
H       -0.311246000      7.972223000      0.673008000
C        0.957721000      7.722805000     -1.797475000
H        0.802370000      8.754332000     -2.139103000
H        1.689912000      7.747629000     -0.983541000
H        1.398462000      7.152732000     -2.623546000
C       -1.907909000     -4.728376000      0.300241000
H       -1.528782000     -5.486134000      0.999141000
H       -2.101507000     -5.223637000     -0.659465000
H       -1.137133000     -3.970465000      0.146987000
C       -4.228166000     -5.231720000      1.045547000
H       -3.805917000     -5.985280000      1.720783000
H       -5.163890000     -4.878618000      1.494862000
H       -4.469158000     -5.732862000      0.100843000
C       -2.936439000     -3.479327000      2.249196000
H       -2.590692000     -4.255646000      2.944890000
H       -2.175397000     -2.698331000      2.207361000
H       -3.857098000     -3.048380000      2.663911000
C        2.565493000      5.296402000      2.422044000
H        3.248140000      5.104815000      3.258315000
H        3.141271000      5.798733000      1.635985000
H        1.795577000      5.989944000      2.780487000
C        3.148907000      3.049389000      1.525160000
H        3.818901000      2.886460000      2.380149000
H        2.796392000      2.081922000      1.162626000
H        3.735241000      3.518834000      0.725794000
C        1.213857000      3.336086000      3.140161000
H        1.896916000      3.213987000      3.991869000
H        0.393669000      3.990169000      3.462390000
H        0.795684000      2.359100000      2.891657000
C        3.299197000     -3.259381000      0.104238000
H        2.937033000     -2.564712000     -0.654426000
C        4.790947000     -3.505841000     -0.076921000
H        4.951297000     -4.173282000     -0.935474000
C        5.597959000     -2.223717000     -0.308582000
C        2.459501000     -4.530157000      0.124428000
H        2.551713000     -5.053188000     -0.834115000
H        2.787999000     -5.207468000      0.920520000
H        1.403072000     -4.291624000      0.277830000
H        5.196576000     -4.036001000      0.795100000
O        5.040467000     -1.141175000     -0.402624000
C        7.086530000     -2.376172000     -0.459984000
H        7.441631000     -3.329694000     -0.052538000
H        7.579935000     -1.559201000      0.079449000
Si       7.670685000     -2.217436000     -2.298030000
C        6.685699000     -3.417933000     -3.389002000
H        6.786252000     -4.455550000     -3.048346000
H        5.618648000     -3.166573000     -3.407331000
H        7.048023000     -3.375946000     -4.423141000
C        9.509029000     -2.678222000     -2.338255000
H        9.910693000     -2.579436000     -3.353851000
H       10.098277000     -2.026034000     -1.683304000
H        9.670539000     -3.713430000     -2.015530000
C        7.396688000     -0.434091000     -2.857801000
H        6.363039000     -0.126782000     -2.667312000
H        8.052080000      0.254951000     -2.312460000
H        7.602533000     -0.317371000     -3.928309000
134
14b_syn, E = -3013.3219297 a.u.
Y       -0.878304000     -0.128075000      0.846041000
N       -2.443358000      1.093901000     -0.897476000
C       -3.540983000      1.800025000     -0.204338000
C       -4.035009000      1.088509000      1.050697000
O       -2.907513000      0.780667000      1.891928000
C       -3.283031000      0.430752000      3.233169000
H       -4.402327000      1.961654000     -0.873970000
H       -3.160033000      2.782020000      0.087759000
H       -4.572592000      0.163014000      0.823967000
H       -4.706950000      1.764819000      1.597205000
H       -3.737660000      1.299441000      3.725315000
H       -2.364577000      0.131034000      3.738195000
H       -3.994290000     -0.404427000      3.220892000
C       -2.934829000      0.076847000     -1.881103000
C       -3.802853000     -1.043870000     -1.367556000
C       -3.252799000     -1.991199000     -0.463329000
O       -2.028304000     -1.780268000      0.014810000
C       -5.101089000     -1.194768000     -1.854572000
C       -5.907496000     -2.278206000     -1.487706000
C       -5.335140000     -3.218855000     -0.619520000
C       -4.035503000     -3.124780000     -0.099181000
H       -5.478379000     -0.445636000     -2.548945000
H       -5.931769000     -4.074490000     -0.334308000
C       -1.588733000      2.058809000     -1.675714000
C       -1.020439000      3.230777000     -0.918543000
C       -0.102262000      2.998477000      0.133362000
O        0.149548000      1.744621000      0.499056000
C       -1.347442000      4.534887000     -1.309847000
C       -0.776090000      5.648648000     -0.695316000
C        0.155011000      5.394238000      0.327985000
C        0.521500000      4.118170000      0.763953000
H       -2.059855000      4.658260000     -2.120751000
H        0.619228000      6.248487000      0.806566000
H       -2.030928000     -0.350181000     -2.337110000
H       -3.476987000      0.606476000     -2.682665000
H       -2.174071000      2.436316000     -2.530475000
H       -0.771685000      1.454466000     -2.093252000
C       -3.472163000     -4.215770000      0.836298000
C       -7.336743000     -2.406761000     -2.046429000
C        1.568689000      3.922224000      1.879309000
C       -1.106884000      7.099249000     -1.091284000
O        2.958195000     -2.493738000      1.034510000
C        2.074301000     -0.986812000      2.641843000
C        0.764388000     -1.177126000      3.484493000
O       -0.342099000     -0.643007000      2.843656000
C        1.998526000     -1.614210000      1.278167000
O        1.115836000     -1.356483000      0.448022000
H        0.965037000     -0.625524000      4.421167000
H        2.943175000     -1.381752000      3.175569000
H        2.219192000      0.089883000      2.491802000
C        0.546199000     -2.652726000      3.851623000
H        1.402987000     -3.069380000      4.396941000
H       -0.343345000     -2.741948000      4.483523000
H        0.373387000     -3.256999000      2.952502000
C       -7.283782000     -2.508887000     -3.589842000
H       -8.294905000     -2.597173000     -4.007884000
H       -6.813283000     -1.627148000     -4.038242000
H       -6.708181000     -3.387947000     -3.902013000
C       -8.165567000     -1.161484000     -1.649366000
H       -9.184970000     -1.229533000     -2.050462000
H       -8.235221000     -1.071269000     -0.558756000
H       -7.718873000     -0.237728000     -2.033100000
C       -8.069117000     -3.652812000     -1.512231000
H       -9.081999000     -3.694369000     -1.929852000
H       -7.557179000     -4.579709000     -1.794953000
H       -8.161583000     -3.634147000     -0.420164000
C       -2.158393000      7.172152000     -2.215259000
H       -2.368274000      8.219985000     -2.460539000
H       -1.810335000      6.681860000     -3.131779000
H       -3.104773000      6.705790000     -1.917055000
C       -1.666203000      7.861860000      0.133843000
H       -1.899769000      8.901155000     -0.131119000
H       -2.585127000      7.389615000      0.500810000
H       -0.949796000      7.882601000      0.961938000
C        0.174743000      7.809796000     -1.588970000
H       -0.041909000      8.849447000     -1.866630000
H        0.953813000      7.825158000     -0.819400000
H        0.586357000      7.300694000     -2.468207000
C       -2.171960000     -4.804361000      0.234554000
H       -1.754249000     -5.565752000      0.906947000
H       -2.378423000     -5.285076000     -0.729850000
H       -1.425743000     -4.023082000      0.077040000
C       -4.454418000     -5.388319000      1.036043000
H       -3.991512000     -6.141014000      1.685106000
H       -5.386686000     -5.070582000      1.517827000
H       -4.708075000     -5.879613000      0.089480000
C       -3.179136000     -3.619839000      2.234385000
H       -2.789578000     -4.397039000      2.905430000
H       -2.443218000     -2.815630000      2.182960000
H       -4.099583000     -3.224194000      2.683382000
C        2.143742000      5.259210000      2.392128000
H        2.893505000      5.056776000      3.166062000
H        2.638017000      5.829060000      1.596643000
H        1.372568000      5.895692000      2.842109000
C        2.756794000      3.089747000      1.335924000
H        3.493021000      2.912906000      2.131943000
H        2.419006000      2.127526000      0.945652000
H        3.263693000      3.627503000      0.525028000
C        0.931712000      3.204711000      3.094605000
H        1.676841000      3.079131000      3.892039000
H        0.105130000      3.800496000      3.502058000
H        0.544024000      2.220355000      2.827073000
C        3.024950000     -3.126706000     -0.287128000
H        2.509150000     -2.471227000     -0.987869000
C        4.508400000     -3.206292000     -0.630112000
H        4.634467000     -3.846857000     -1.511978000
C        5.113033000     -1.830288000     -0.921284000
C        2.343353000     -4.486986000     -0.207134000
H        2.390107000     -4.985806000     -1.181700000
H        2.829041000     -5.130877000      0.534402000
H        1.289211000     -4.372397000      0.062349000
H        5.051224000     -3.699114000      0.183906000
O        4.384423000     -0.835566000     -0.960374000
N        6.464612000     -1.701114000     -1.155035000
Si       7.732189000     -2.979764000     -1.195395000
H        7.046719000     -4.284119000     -0.939338000
Si       6.906535000      0.042624000     -1.483556000
H        8.391822000     -0.082202000     -1.690143000
C        8.533608000     -3.052893000     -2.902129000
H        9.073693000     -2.130361000     -3.138146000
H        9.249311000     -3.883080000     -2.941876000
H        7.782432000     -3.219135000     -3.682042000
C        9.003375000     -2.685239000      0.166810000
H        9.739400000     -3.498390000      0.174890000
H        9.542828000     -1.743816000      0.019808000
H        8.524355000     -2.654877000      1.151539000
C        6.155220000      0.687922000     -3.086175000
H        6.321025000     -0.016752000     -3.908557000
H        5.080168000      0.847952000     -2.974337000
H        6.627037000      1.639167000     -3.360743000
C        6.630337000      1.159402000      0.008212000
H        7.014738000      0.692387000      0.921796000
H        7.167730000      2.104680000     -0.135198000
H        5.568595000      1.376792000      0.148193000
124
14c_syn, E = -2412.48184767 a.u.
Y       -0.276526000     -0.237794000      0.668744000
N       -1.579261000      1.499595000     -0.823517000
C       -2.336927000      2.435662000      0.032038000
C       -2.932135000      1.787974000      1.277300000
O       -1.898349000      1.065724000      1.972288000
C       -2.276993000      0.685920000      3.304785000
H       -3.151804000      2.925582000     -0.527723000
H       -1.641143000      3.215905000      0.351496000
H       -3.748919000      1.099019000      1.042823000
H       -3.312709000      2.579400000      1.937951000
H       -2.415770000      1.585477000      3.917127000
H       -1.462790000      0.072039000      3.689697000
H       -3.207050000      0.104662000      3.281304000
C       -2.450389000      0.760307000     -1.791933000
C       -3.521876000     -0.141279000     -1.232584000
C       -3.140830000     -1.291107000     -0.491530000
O       -1.852653000     -1.462764000     -0.199479000
C       -4.863430000      0.106937000     -1.522137000
C       -5.881675000     -0.758785000     -1.106726000
C       -5.481915000     -1.903603000     -0.402077000
C       -4.149912000     -2.211712000     -0.086834000
H       -5.107543000      0.997303000     -2.099075000
H       -6.247789000     -2.597294000     -0.083687000
C       -0.552796000      2.229390000     -1.648997000
C        0.395739000      3.145237000     -0.919444000
C        1.290354000      2.608154000      0.037493000
O        1.189029000      1.321197000      0.359842000
C        0.440024000      4.503429000     -1.257748000
C        1.367519000      5.371722000     -0.683572000
C        2.264254000      4.811010000      0.244027000
C        2.270464000      3.466173000      0.623592000
H       -0.268520000      4.866231000     -1.997008000
H        2.999847000      5.469399000      0.691270000
H       -1.763423000      0.159826000     -2.403238000
H       -2.919893000      1.496385000     -2.466190000
H       -1.076717000      2.809192000     -2.426716000
H        0.014419000      1.444455000     -2.169049000
C       -3.789311000     -3.509270000      0.668202000
C       -7.351457000     -0.448005000     -1.446068000
C        3.303344000      2.923694000      1.633313000
C        1.450485000      6.870346000     -1.025985000
O        2.726117000     -3.598329000      0.282998000
C        2.354449000     -2.193363000      2.157164000
C        1.052196000     -2.108118000      3.021646000
O        0.192588000     -1.131380000      2.547735000
C        2.073372000     -2.529636000      0.719909000
O        1.296424000     -1.895573000     -0.005755000
H        0.567759000     -3.103516000      2.975098000
H        3.054601000     -2.927541000      2.564951000
H        2.830340000     -1.204054000      2.177744000
C        1.441070000     -1.846820000      4.483104000
H        0.533514000     -1.794286000      5.093744000
H        2.083463000     -2.640234000      4.885613000
H        1.965698000     -0.887726000      4.569682000
C       -7.529335000     -0.393909000     -2.982697000
H       -8.569969000     -0.163153000     -3.244705000
H       -6.893145000      0.373034000     -3.437640000
H       -7.268207000     -1.355718000     -3.438977000
C       -7.748684000      0.920501000     -0.842277000
H       -8.790987000      1.163789000     -1.085700000
H       -7.649428000      0.908264000      0.249683000
H       -7.120274000      1.731471000     -1.226321000
C       -8.322348000     -1.508608000     -0.892278000
H       -9.352627000     -1.239614000     -1.153431000
H       -8.124436000     -2.501778000     -1.311240000
H       -8.265940000     -1.582020000      0.199999000
C        0.385331000      7.293358000     -2.055899000
H        0.478473000      8.364879000     -2.268368000
H        0.501289000      6.757160000     -3.004883000
H       -0.631456000      7.116758000     -1.685790000
C        1.236238000      7.712265000      0.254722000
H        1.302791000      8.784326000      0.028712000
H        0.248575000      7.517097000      0.689031000
H        1.986292000      7.485778000      1.019886000
C        2.842586000      7.194123000     -1.619663000
H        2.921514000      8.262079000     -1.860661000
H        3.648919000      6.949767000     -0.920041000
H        3.016370000      6.623287000     -2.539256000
C       -2.789984000     -4.343192000     -0.171290000
H       -2.505565000     -5.253666000      0.373090000
H       -3.246322000     -4.647960000     -1.121297000
H       -1.889623000     -3.766009000     -0.390829000
C       -5.020061000     -4.401911000      0.930844000
H       -4.698629000     -5.318953000      1.438595000
H       -5.757913000     -3.912439000      1.577480000
H       -5.520935000     -4.697263000      0.001624000
C       -3.164599000     -3.174718000      2.044988000
H       -2.919841000     -4.099748000      2.584574000
H       -2.250477000     -2.586412000      1.945747000
H       -3.875633000     -2.609931000      2.662009000
C        4.298270000      4.006624000      2.099695000
H        5.019363000      3.559039000      2.793829000
H        4.866276000      4.431513000      1.263928000
H        3.800077000      4.827475000      2.629127000
C        4.131938000      1.791203000      0.978137000
H        4.848208000      1.378276000      1.701490000
H        3.487981000      0.985652000      0.620359000
H        4.702820000      2.175654000      0.124045000
C        2.584258000      2.386810000      2.895204000
H        3.320179000      2.012247000      3.619763000
H        2.012148000      3.186005000      3.383282000
H        1.898097000      1.574888000      2.648299000
C        2.563694000     -4.004869000     -1.117124000
H        2.331031000     -3.106642000     -1.689999000
C        3.920018000     -4.556926000     -1.534873000
H        3.838060000     -4.990575000     -2.540222000
C        4.995844000     -3.481437000     -1.577806000
C        1.433768000     -5.021651000     -1.210278000
H        1.307912000     -5.344846000     -2.249733000
H        1.647037000     -5.904269000     -0.597284000
H        0.489958000     -4.580528000     -0.877563000
H        4.237923000     -5.367770000     -0.870968000
O        4.774492000     -2.288263000     -1.591938000
O        6.220137000     -4.036065000     -1.620394000
C        7.366589000     -3.131267000     -1.703394000
H        7.116048000     -2.239252000     -1.122649000
C        7.601779000     -2.748354000     -3.160774000
H        7.788203000     -3.640424000     -3.769419000
H        6.736046000     -2.215801000     -3.564391000
H        8.473839000     -2.089567000     -3.239522000
C        8.532419000     -3.877978000     -1.070808000
H        9.426996000     -3.245918000     -1.074407000
H        8.305899000     -4.149050000     -0.034823000
H        8.756510000     -4.794848000     -1.627253000
129
11a_iso, E = -2667.24489394 a.u.
Y       -0.054983000     -0.528671000     -0.304362000
N       -0.816702000      1.903052000      0.413504000
C       -1.240350000      2.732982000     -0.732733000
C       -0.418332000      2.509309000     -1.992582000
O       -0.348731000      1.103189000     -2.254343000
C        0.099091000      0.824861000     -3.585515000
H       -1.216995000      3.806658000     -0.478265000
H       -2.277514000      2.469369000     -0.952961000
H        0.596067000      2.912857000     -1.913262000
H       -0.927585000      3.006035000     -2.831764000
H       -0.637498000      1.199508000     -4.308971000
H        0.197887000     -0.257101000     -3.648092000
H        1.069354000      1.305229000     -3.767485000
C        0.303422000      2.529263000      1.182436000
C        1.604172000      2.786624000      0.453746000
C        2.368585000      1.701438000     -0.062428000
O        1.881483000      0.466998000      0.025920000
C        2.074363000      4.096121000      0.352324000
C        3.301500000      4.404077000     -0.245929000
C        4.045264000      3.322344000     -0.736640000
C        3.630368000      1.983611000     -0.667167000
H        1.455467000      4.892910000      0.761797000
H        4.999694000      3.531680000     -1.199716000
C       -1.961242000      1.725132000      1.375589000
C       -3.260579000      1.206020000      0.804433000
C       -3.315810000     -0.060132000      0.167559000
O       -2.193593000     -0.745044000     -0.025742000
C       -4.423610000      1.965436000      0.982537000
C       -5.674967000      1.511021000      0.568114000
C       -5.711752000      0.243483000     -0.038684000
C       -4.588496000     -0.559177000     -0.253774000
H       -4.325774000      2.931377000      1.470162000
H       -6.676310000     -0.131960000     -0.360191000
H        0.480682000      1.863844000      2.034104000
H       -0.055917000      3.486255000      1.598423000
H       -2.159819000      2.695524000      1.861386000
H       -1.594752000      1.046590000      2.151960000
C        4.516758000      0.853213000     -1.237051000
C        3.779512000      5.865730000     -0.330024000
C       -4.716870000     -1.944941000     -0.919982000
C       -6.973581000      2.316682000      0.753910000
C       -0.225392000     -4.017762000     -1.301462000
C        0.443477000     -3.085364000     -2.365470000
O        0.297857000     -1.755053000     -2.038533000
C        0.399482000     -3.878891000      0.062494000
O        0.581060000     -2.759481000      0.570696000
H        1.519322000     -3.358736000     -2.404310000
H       -0.202417000     -5.065025000     -1.622055000
H       -1.278829000     -3.714113000     -1.222333000
C       -0.153616000     -3.395956000     -3.747821000
H        0.325565000     -2.761240000     -4.501268000
H       -0.002003000     -4.444357000     -4.035863000
H       -1.228124000     -3.179303000     -3.753008000
C        3.904781000      6.454246000      1.095923000
H        4.236842000      7.499805000      1.056590000
H        2.948801000      6.427663000      1.629777000
H        4.632852000      5.887822000      1.688341000
C        2.756873000      6.703390000     -1.134886000
H        3.072263000      7.753361000     -1.189668000
H        2.662689000      6.323371000     -2.159024000
H        1.762155000      6.678463000     -0.676835000
C        5.149868000      5.999946000     -1.021525000
H        5.443658000      7.055629000     -1.059169000
H        5.934410000      5.457748000     -0.481277000
H        5.124683000      5.626395000     -2.051616000
C       -6.722754000      3.683341000      1.419662000
H       -7.670750000      4.223155000      1.529987000
H       -6.285985000      3.574656000      2.419109000
H       -6.052110000      4.310616000      0.820719000
C       -7.634054000      2.571451000     -0.622256000
H       -8.567015000      3.138073000     -0.505396000
H       -6.965938000      3.146018000     -1.274589000
H       -7.875285000      1.634899000     -1.136070000
C       -7.956089000      1.523874000      1.649025000
H       -8.894765000      2.077851000      1.780534000
H       -8.201947000      0.548969000      1.214886000
H       -7.523036000      1.346463000      2.640378000
C        4.856972000     -0.168407000     -0.125618000
H        5.489723000     -0.971298000     -0.527433000
H        5.408808000      0.315891000      0.690621000
H        3.945925000     -0.610869000      0.279823000
C        5.855594000      1.377067000     -1.797219000
H        6.444448000      0.532256000     -2.173516000
H        5.710868000      2.071929000     -2.632513000
H        6.455744000      1.882009000     -1.031064000
C        3.788206000      0.128195000     -2.394963000
H        4.423967000     -0.672132000     -2.798202000
H        2.845166000     -0.314592000     -2.068998000
H        3.579727000      0.828503000     -3.213726000
C       -6.176292000     -2.304762000     -1.267173000
H       -6.203327000     -3.301219000     -1.724264000
H       -6.818064000     -2.332816000     -0.378791000
H       -6.615361000     -1.603001000     -1.985974000
C       -4.193442000     -3.038911000      0.043344000
H       -4.243568000     -4.025812000     -0.437353000
H       -3.161856000     -2.838375000      0.338850000
H       -4.808123000     -3.077408000      0.951230000
C       -3.912186000     -1.972885000     -2.242336000
H       -3.993746000     -2.961110000     -2.716265000
H       -4.308537000     -1.231744000     -2.947899000
H       -2.857496000     -1.751229000     -2.071586000
O        0.045563000     -0.645756000      2.250606000
C        0.979362000     -0.825494000      2.999566000
C        2.488062000     -0.916939000      2.921235000
O        0.901351000     -1.011751000      4.335962000
C        2.387014000     -1.128483000      4.445621000
H        2.970246000      0.001795000      2.581100000
H        2.846224000     -1.757213000      2.323722000
C        0.829575000     -5.102458000      0.798919000
H        0.829798000     -4.894752000      1.874670000
H        0.147651000     -5.936242000      0.594018000
Si       2.613982000     -5.745098000      0.380478000
C        2.716109000     -6.319032000     -1.420014000
H        1.967626000     -7.088915000     -1.641050000
H        2.568466000     -5.491269000     -2.122042000
H        3.703875000     -6.751632000     -1.620141000
C        3.860333000     -4.361785000      0.717133000
H        4.877761000     -4.690428000      0.473782000
H        3.644292000     -3.470131000      0.118383000
H        3.850973000     -4.071227000      1.774578000
C        2.912379000     -7.210654000      1.544535000
H        2.841611000     -6.911052000      2.596512000
H        2.184235000     -8.012025000      1.373796000
H        3.912397000     -7.631116000      1.384363000
C        2.960007000     -0.076545000      5.366066000
H        2.582905000     -0.204856000      6.385719000
H        4.052484000     -0.162276000      5.390196000
H        2.699702000      0.929966000      5.021380000
H        2.618705000     -2.142881000      4.779975000
134
11b_iso, E = -3013.30762023 a.u.
Y       -0.193161000     -0.270171000      0.395413000
N        0.916137000      2.046666000     -0.437200000
C        1.254039000      2.962716000      0.671797000
C        0.303789000      2.883999000      1.855591000
O        0.156115000      1.513017000      2.238210000
C       -0.381573000      1.382846000      3.558284000
H        1.303530000      4.008329000      0.322888000
H        2.250117000      2.683164000      1.024354000
H       -0.680416000      3.309467000      1.637957000
H        0.748773000      3.445040000      2.690983000
H        0.328359000      1.795234000      4.288120000
H       -0.537370000      0.317782000      3.714427000
H       -1.338004000      1.916765000      3.634970000
C       -0.059216000      2.645729000     -1.404276000
C       -1.376633000      3.130553000     -0.850561000
C       -2.292624000      2.198069000     -0.290081000
O       -1.925509000      0.925754000     -0.179875000
C       -1.707461000      4.481401000     -0.949844000
C       -2.940626000      4.978859000     -0.513837000
C       -3.837366000      4.043297000      0.020549000
C       -3.566325000      2.672135000      0.144841000
H       -0.974813000      5.156024000     -1.389476000
H       -4.800957000      4.399472000      0.358127000
C        2.157730000      1.737943000     -1.214766000
C        3.311779000      1.105971000     -0.464903000
C        3.147017000     -0.102281000      0.264810000
O        1.950773000     -0.662813000      0.353938000
C        4.570486000      1.715398000     -0.557596000
C        5.707327000      1.166389000      0.033452000
C        5.525627000     -0.032809000      0.745079000
C        4.298395000     -0.684254000      0.890543000
H        4.640123000      2.644340000     -1.117026000
H        6.396575000     -0.472292000      1.217447000
H       -0.240489000      1.870695000     -2.158232000
H        0.435460000      3.490308000     -1.915229000
H        2.521672000      2.672057000     -1.678097000
H        1.830142000      1.097056000     -2.037372000
C       -4.618761000      1.709951000      0.737037000
C       -3.264373000      6.478312000     -0.648815000
C        4.179853000     -1.982526000      1.718716000
C        7.104204000      1.807058000     -0.056749000
C       -1.122056000     -3.593510000      1.672341000
C       -1.384256000     -2.412431000      2.660082000
O       -0.815165000     -1.243772000      2.197596000
C       -1.681040000     -3.311715000      0.300630000
O       -1.176980000     -2.384872000     -0.381772000
H       -2.484251000     -2.301205000      2.746677000
H       -1.497104000     -4.531963000      2.084034000
H       -0.034532000     -3.679351000      1.555784000
C       -0.847759000     -2.790747000      4.049256000
H       -1.045362000     -1.975285000      4.753550000
H       -1.322753000     -3.701036000      4.437784000
H        0.236761000     -2.946388000      4.006680000
C       -3.236468000      6.882553000     -2.142534000
H       -3.456465000      7.951703000     -2.260310000
H       -2.257026000      6.691139000     -2.594342000
H       -3.981913000      6.316187000     -2.712728000
C       -2.212290000      7.313411000      0.120018000
H       -2.428028000      8.386089000      0.031046000
H       -2.211603000      7.054142000      1.185332000
H       -1.200507000      7.145712000     -0.264955000
C       -4.653747000      6.834635000     -0.085568000
H       -4.834141000      7.910512000     -0.196778000
H       -5.456107000      6.308972000     -0.615764000
H       -4.734991000      6.593062000      0.980545000
C        7.094768000      3.120222000     -0.862732000
H        8.106513000      3.540894000     -0.900777000
H        6.763838000      2.962185000     -1.895953000
H        6.440579000      3.872415000     -0.406827000
C        7.627959000      2.125634000      1.364227000
H        8.628919000      2.573876000      1.317094000
H        6.962463000      2.831541000      1.874770000
H        7.695524000      1.225443000      1.984315000
C        8.082991000      0.829180000     -0.750280000
H        9.088625000      1.264921000     -0.812586000
H        8.162988000     -0.117745000     -0.205791000
H        7.748130000      0.600324000     -1.769118000
C       -4.940095000      0.592659000     -0.283709000
H       -5.670808000     -0.110129000      0.140590000
H       -5.373429000      1.017354000     -1.198010000
H       -4.035350000      0.045727000     -0.551149000
C       -5.947320000      2.418275000      1.074333000
H       -6.659903000      1.681435000      1.463753000
H       -5.823302000      3.190910000      1.842322000
H       -6.402902000      2.882717000      0.191884000
C       -4.091576000      1.077009000      2.048126000
H       -4.848389000      0.403948000      2.474413000
H       -3.177516000      0.503841000      1.882734000
H       -3.883405000      1.855230000      2.793784000
C        5.534495000     -2.439556000      2.298742000
H        5.388679000     -3.365259000      2.867979000
H        6.271891000     -2.648840000      1.514405000
H        5.962762000     -1.698082000      2.983248000
C        3.649477000     -3.137163000      0.834335000
H        3.512435000     -4.044345000      1.438538000
H        2.697260000     -2.874454000      0.370799000
H        4.370373000     -3.373021000      0.040678000
C        3.223225000     -1.757295000      2.915559000
H        3.150321000     -2.673617000      3.517596000
H        3.604094000     -0.960176000      3.566464000
H        2.221742000     -1.481083000      2.582770000
N       -2.696876000     -4.050573000     -0.239495000
Si      -3.817390000     -5.162872000      0.654323000
Si      -2.900847000     -3.854092000     -2.047133000
H       -3.610829000     -4.924268000      2.112973000
C       -3.415886000     -6.959143000      0.241402000
C       -5.603909000     -4.713882000      0.250801000
H       -3.997277000     -4.842601000     -2.321028000
C       -1.356696000     -4.494322000     -2.919536000
C       -3.481198000     -2.162423000     -2.619563000
H       -2.380337000     -7.202017000      0.503660000
H       -3.556330000     -7.165271000     -0.825278000
H       -4.073732000     -7.632320000      0.804159000
H       -5.782029000     -3.646824000      0.423879000
H       -6.271150000     -5.276183000      0.915636000
H       -5.878223000     -4.948035000     -0.781612000
H       -1.191050000     -5.548061000     -2.669196000
H       -0.466657000     -3.927150000     -2.637481000
H       -1.492090000     -4.426359000     -4.006355000
H       -4.369875000     -1.844601000     -2.065292000
H       -3.749561000     -2.215206000     -3.682593000
H       -2.705945000     -1.404498000     -2.483389000
O        0.264778000     -0.677805000     -2.152402000
C        1.077092000     -1.348987000     -2.745562000
C        1.908139000     -1.210587000     -4.009288000
O        1.550754000     -2.568047000     -2.411150000
C        2.453051000     -2.595662000     -3.601363000
H        2.626826000     -0.386881000     -3.978873000
H        1.324689000     -1.162533000     -4.932228000
C        3.902974000     -2.710715000     -3.195192000
H        4.088594000     -3.667765000     -2.698153000
H        4.540062000     -2.655485000     -4.085748000
H        4.183189000     -1.905676000     -2.508082000
H        2.129599000     -3.415368000     -4.247363000
124
11c_iso, E = -2412.46724512 a.u.
Y        0.113527000      0.724339000      0.426599000
N        0.088973000     -1.752319000     -0.552147000
C        0.131875000     -2.795532000      0.494966000
C        0.892533000     -2.374675000      1.742571000
O        0.383735000     -1.108730000      2.182441000
C        0.736079000     -0.830780000      3.542770000
H        0.569494000     -3.730443000      0.107627000
H       -0.899768000     -3.006816000      0.786963000
H        1.970378000     -2.292134000      1.573166000
H        0.716640000     -3.124655000      2.527445000
H        0.257697000     -1.565667000      4.203750000
H        0.381315000      0.176864000      3.746730000
H        1.825604000     -0.874628000      3.670605000
C        1.257319000     -1.840941000     -1.489401000
C        2.642671000     -1.777324000     -0.889373000
C        3.077910000     -0.597337000     -0.225857000
O        2.208437000      0.387964000     -0.028557000
C        3.511666000     -2.854983000     -1.058768000
C        4.835455000     -2.822209000     -0.605214000
C        5.253921000     -1.638676000      0.018584000
C        4.429562000     -0.521541000      0.219987000
H        3.135931000     -3.738969000     -1.571487000
H        6.276325000     -1.580819000      0.366328000
C       -1.150974000     -1.910050000     -1.381051000
C       -2.475097000     -1.870853000     -0.649392000
C       -2.858631000     -0.726933000      0.099779000
O       -2.019703000      0.297739000      0.205953000
C       -3.340043000     -2.966584000     -0.769367000
C       -4.603763000     -2.980286000     -0.180520000
C       -4.966394000     -1.836130000      0.551473000
C       -4.149801000     -0.714540000      0.718809000
H       -2.996959000     -3.819088000     -1.348949000
H       -5.943456000     -1.830855000      1.019756000
H        1.130748000     -1.019068000     -2.203115000
H        1.169144000     -2.782804000     -2.057701000
H       -1.087632000     -2.864167000     -1.931838000
H       -1.101177000     -1.115875000     -2.131737000
C        4.970747000      0.755565000      0.897988000
C        5.756446000     -4.039197000     -0.812648000
C       -4.619381000      0.488633000      1.566283000
C       -5.580115000     -4.165137000     -0.294745000
C       -0.627417000      4.097894000      1.897106000
C        0.213274000      3.111164000      2.775777000
O        0.165414000      1.830581000      2.268487000
C       -0.112173000      4.121241000      0.490596000
O       -0.010565000      3.118751000     -0.225014000
H        1.253929000      3.494953000      2.778191000
H       -0.621828000      5.111050000      2.308098000
H       -1.657866000      3.721402000      1.879801000
C       -0.303285000      3.171808000      4.221192000
H        0.298705000      2.508859000      4.851929000
H       -0.243219000      4.186417000      4.635173000
H       -1.344821000      2.831603000      4.265738000
C        5.893012000     -4.337894000     -2.325107000
H        6.541013000     -5.208265000     -2.491709000
H        4.922235000     -4.552274000     -2.784834000
H        6.329096000     -3.482082000     -2.853204000
C        5.151654000     -5.276014000     -0.105599000
H        5.788053000     -6.158204000     -0.253192000
H        5.057898000     -5.101062000      0.972723000
H        4.155261000     -5.516043000     -0.492425000
C        7.170406000     -3.812486000     -0.243934000
H        7.784146000     -4.705774000     -0.409843000
H        7.674902000     -2.969562000     -0.729884000
H        7.149239000     -3.620559000      0.834982000
C       -4.999768000     -5.321757000     -1.131239000
H       -5.725858000     -6.141329000     -1.186249000
H       -4.775468000     -5.009853000     -2.157997000
H       -4.080833000     -5.723771000     -0.688845000
C       -5.905100000     -4.713532000      1.115535000
H       -6.608320000     -5.553863000      1.051261000
H       -4.995704000     -5.067580000      1.614991000
H       -6.358328000     -3.948264000      1.754515000
C       -6.891443000     -3.699235000     -0.971938000
H       -7.603793000     -4.530731000     -1.049059000
H       -7.377102000     -2.896073000     -0.407375000
H       -6.695511000     -3.324134000     -1.983369000
C        4.809963000      1.962010000     -0.059276000
H        5.160894000      2.882392000      0.426944000
H        5.405270000      1.813294000     -0.968733000
H        3.765510000      2.091189000     -0.349492000
C        6.468654000      0.649296000      1.251203000
H        6.799194000      1.588756000      1.710008000
H        6.668804000     -0.154101000      1.970066000
H        7.090830000      0.478529000      0.364885000
C        4.208114000      1.030479000      2.217599000
H        4.599112000      1.937920000      2.697717000
H        3.139150000      1.165499000      2.044005000
H        4.345023000      0.198328000      2.920488000
C       -6.057122000      0.312624000      2.098107000
H       -6.338244000      1.198928000      2.678998000
H       -6.787577000      0.204547000      1.287381000
H       -6.150104000     -0.554942000      2.761374000
C       -4.604834000      1.785255000      0.720516000
H       -4.947193000      2.636597000      1.323897000
H       -3.597368000      1.994621000      0.357091000
H       -5.279934000      1.692794000     -0.140230000
C       -3.691944000      0.661047000      2.794480000
H       -4.031556000      1.505875000      3.409762000
H       -3.715036000     -0.238586000      3.421964000
H       -2.658378000      0.845622000      2.496649000
O       -0.091671000      1.151250000     -2.109617000
C       -1.022962000      1.549018000     -2.772295000
C       -2.531699000      1.644789000     -2.661011000
O       -0.946830000      2.079782000     -4.013792000
C       -2.432351000      2.228195000     -4.084809000
H       -2.875785000      2.327910000     -1.881641000
H       -3.038106000      0.684756000     -2.540005000
O        0.254404000      5.329083000      0.071093000
C        0.830147000      5.472321000     -1.272628000
H        0.359263000      4.718350000     -1.908568000
C        2.332021000      5.225690000     -1.199387000
C        0.459389000      6.876089000     -1.729630000
H        2.807994000      5.942143000     -0.520603000
H        2.548576000      4.211129000     -0.854448000
H        2.775341000      5.346052000     -2.194142000
H        0.837879000      7.047374000     -2.743011000
H       -0.626869000      7.013009000     -1.738254000
H        0.897324000      7.629929000     -1.066609000
C       -2.838314000      3.664438000     -4.316279000
H       -2.463716000      4.024937000     -5.279695000
H       -3.931555000      3.742578000     -4.322264000
H       -2.449601000      4.314025000     -3.524452000
H       -2.796633000      1.562845000     -4.871414000
129
12a_iso, E = -2667.22989704 a.u.
Y        0.041678000     -0.556479000     -0.606814000
N        0.193507000      1.854867000      0.393068000
C        0.248759000      2.882063000     -0.670376000
C        0.954611000      2.414974000     -1.938343000
O        0.378286000      1.166419000     -2.357934000
C        0.678901000      0.837093000     -3.720756000
H        0.740792000      3.801537000     -0.313682000
H       -0.781932000      3.134741000     -0.930342000
H        2.031640000      2.283144000     -1.797520000
H        0.789632000      3.163429000     -2.726200000
H        0.237463000      1.590020000     -4.385835000
H        0.243388000     -0.143936000     -3.906597000
H        1.765145000      0.800049000     -3.873163000
C        1.381205000      1.901600000      1.303804000
C        2.749257000      1.772922000      0.682298000
C        3.102731000      0.572471000      0.010211000
O        2.168711000     -0.355390000     -0.172482000
C        3.679916000      2.798765000      0.843512000
C        4.992651000      2.688955000      0.370936000
C        5.332273000      1.483093000     -0.258706000
C        4.442268000      0.415463000     -0.450856000
H        3.362896000      3.701037000      1.363631000
H        6.345417000      1.366021000     -0.618007000
C       -1.021167000      2.036062000      1.265394000
C       -2.353502000      2.145660000      0.568254000
C       -2.826824000      1.066750000     -0.219464000
O       -2.041378000      0.014437000     -0.406489000
C       -3.137154000      3.289736000      0.763057000
C       -4.411461000      3.409055000      0.210046000
C       -4.871500000      2.317627000     -0.549306000
C       -4.138405000      1.151156000     -0.782981000
H       -2.725061000      4.089591000      1.372258000
H       -5.862946000      2.389138000     -0.981112000
H        1.229006000      1.089371000      2.027959000
H        1.342508000      2.846140000      1.872426000
H       -0.874424000      2.935687000      1.886091000
H       -1.017849000      1.174765000      1.945860000
C        4.902319000     -0.890205000     -1.134152000
C        5.987308000      3.848409000      0.566992000
C       -4.727143000     -0.010099000     -1.611723000
C       -5.304794000      4.648614000      0.400679000
C       -0.823964000     -3.883539000      1.115988000
C        0.500195000     -3.959776000      0.331559000
O        0.534866000     -3.002566000     -0.741737000
C       -1.004837000     -2.603839000      1.908355000
O       -0.467219000     -1.545424000      1.548259000
H        1.305465000     -3.598913000      0.982252000
H       -0.908711000     -4.736514000      1.800024000
H       -1.660114000     -3.966621000      0.407128000
C        0.842009000     -5.390798000     -0.075838000
H        1.772645000     -5.412078000     -0.650633000
H        0.990418000     -5.997813000      0.824921000
H        0.044664000     -5.845858000     -0.666009000
C        6.161925000      4.136005000      2.077639000
H        6.864019000      4.964872000      2.235728000
H        5.212845000      4.409270000      2.551359000
H        6.552442000      3.254435000      2.599097000
C        5.448778000      5.119890000     -0.131742000
H        6.139194000      5.961751000      0.007793000
H        5.330846000      4.952289000     -1.208843000
H        4.473760000      5.419590000      0.267870000
C        7.377844000      3.537921000     -0.020098000
H        8.047563000      4.390879000      0.141578000
H        7.835690000      2.663563000      0.456472000
H        7.332721000      3.353005000     -1.099561000
C       -4.627419000      5.728312000      1.266293000
H       -5.296864000      6.589259000      1.378707000
H       -4.394438000      5.356411000      2.270831000
H       -3.697173000      6.089405000      0.812284000
C       -5.629898000      5.276043000     -0.976062000
H       -6.277801000      6.154386000     -0.858098000
H       -4.712655000      5.595059000     -1.484949000
H       -6.144792000      4.567302000     -1.633196000
C       -6.625527000      4.241050000      1.096993000
H       -7.277935000      5.113786000      1.230264000
H       -7.179219000      3.497285000      0.514385000
H       -6.427480000      3.809373000      2.085095000
C        4.658410000     -2.092013000     -0.188371000
H        4.974796000     -3.025372000     -0.673258000
H        5.240028000     -1.978751000      0.735165000
H        3.601533000     -2.171774000      0.072482000
C        6.405092000     -0.877915000     -1.482192000
H        6.677834000     -1.835524000     -1.941296000
H        6.658395000     -0.087957000     -2.199044000
H        7.032993000     -0.747639000     -0.593045000
C        4.125673000     -1.105060000     -2.456134000
H        4.451998000     -2.034464000     -2.941968000
H        3.051136000     -1.170668000     -2.277306000
H        4.316944000     -0.279639000     -3.154118000
C       -6.168372000      0.276301000     -2.082449000
H       -6.539919000     -0.584740000     -2.650348000
H       -6.853913000      0.436267000     -1.241645000
H       -6.223245000      1.151349000     -2.740883000
C       -4.771432000     -1.297389000     -0.752127000
H       -5.184758000     -2.129698000     -1.336676000
H       -3.770200000     -1.573403000     -0.417112000
H       -5.411867000     -1.150719000      0.127250000
C       -3.867999000     -0.259554000     -2.875854000
H       -4.314258000     -1.060504000     -3.480546000
H       -3.826455000      0.644860000     -3.496689000
H       -2.850013000     -0.555599000     -2.618771000
O       -0.262205000     -1.823123000     -2.422492000
C       -0.144887000     -3.084236000     -2.054037000
C        0.353284000     -4.080638000     -3.127871000
O       -1.394864000     -3.833724000     -1.926793000
C       -1.123985000     -4.517256000     -3.189845000
H        1.015490000     -4.863976000     -2.754792000
H        0.783306000     -3.605419000     -4.011629000
C       -1.817749000     -2.646328000      3.149455000
H       -2.518376000     -3.488159000      3.140111000
H       -2.372521000     -1.707500000      3.254597000
Si      -0.735152000     -2.796532000      4.760889000
C       -1.953519000     -3.032685000      6.190036000
H       -1.417486000     -3.101228000      7.144122000
H       -2.653210000     -2.192161000      6.260540000
H       -2.540241000     -3.950708000      6.070718000
C        0.261234000     -1.204101000      4.960708000
H        0.906253000     -1.029122000      4.092784000
H       -0.399071000     -0.335820000      5.067968000
H        0.897808000     -1.254567000      5.852035000
C        0.419413000     -4.293015000      4.619561000
H       -0.134118000     -5.223551000      4.447229000
H        1.144384000     -4.170955000      3.806137000
H        0.989769000     -4.417211000      5.547854000
C       -1.496055000     -5.986523000     -3.176810000
H       -1.285838000     -6.434224000     -4.155837000
H       -0.936129000     -6.545207000     -2.419998000
H       -2.566230000     -6.108349000     -2.973473000
H       -1.663805000     -4.003805000     -3.995751000
134
12b_iso, E = -3013.30698831 a.u.
Y        0.086488000      0.319416000     -0.697431000
N        0.303860000     -1.936077000      0.593328000
C        0.537824000     -3.079958000     -0.316688000
C       -0.140390000     -2.932138000     -1.673233000
O        0.195915000     -1.650321000     -2.227568000
C       -0.058683000     -1.576010000     -3.638096000
H        0.208474000     -4.027501000      0.139624000
H        1.615098000     -3.147899000     -0.482618000
H       -1.229176000     -3.021298000     -1.612799000
H        0.241270000     -3.718853000     -2.339649000
H        0.600888000     -2.277535000     -4.164644000
H        0.140635000     -0.549796000     -3.941306000
H       -1.106717000     -1.823824000     -3.846906000
C       -0.925804000     -2.111167000      1.429903000
C       -2.229747000     -2.336294000      0.706754000
C       -2.745065000     -1.311838000     -0.132940000
O       -2.006171000     -0.224239000     -0.329510000
C       -2.942837000     -3.515867000      0.916335000
C       -4.191347000     -3.738984000      0.324842000
C       -4.693419000     -2.708811000     -0.482970000
C       -4.024453000     -1.500777000     -0.734218000
H       -2.505247000     -4.270695000      1.567657000
H       -5.660807000     -2.854199000     -0.943561000
C        1.454918000     -1.747373000      1.546787000
C        2.833765000     -1.723439000      0.938486000
C        3.166833000     -0.727637000     -0.012836000
O        2.234849000      0.144715000     -0.385060000
C        3.779980000     -2.668493000      1.353693000
C        5.083057000     -2.667886000      0.859061000
C        5.395576000     -1.671257000     -0.082718000
C        4.496872000     -0.703570000     -0.539686000
H        3.468929000     -3.410945000      2.083194000
H        6.403552000     -1.657124000     -0.480382000
H       -0.997138000     -1.203103000      2.041342000
H       -0.755628000     -2.953329000      2.121791000
H        1.417683000     -2.546852000      2.304790000
H        1.250376000     -0.803364000      2.069791000
C       -4.653454000     -0.423503000     -1.644737000
C       -4.949442000     -5.054708000      0.581685000
C        4.928667000      0.354538000     -1.576613000
C        6.153226000     -3.688074000      1.288459000
C        1.127349000      3.523813000      0.905439000
C        0.727903000      3.935740000     -0.529218000
O        0.398296000      2.715552000     -1.195664000
C        0.040497000      2.785618000      1.663598000
O       -0.178681000      1.580508000      1.377700000
H       -0.164305000      4.578617000     -0.492949000
H        1.469664000      4.408334000      1.443509000
H        1.970088000      2.828306000      0.822294000
C        1.882483000      4.685847000     -1.195185000
H        1.643512000      4.913657000     -2.233320000
H        2.082495000      5.619371000     -0.654860000
H        2.788017000      4.071445000     -1.184966000
C       -5.235573000     -5.202848000      2.095481000
H       -5.768646000     -6.140335000      2.300045000
H       -4.311016000     -5.210226000      2.682845000
H       -5.853656000     -4.373259000      2.458004000
C       -4.089652000     -6.252195000      0.110182000
H       -4.609107000     -7.200923000      0.297043000
H       -3.882714000     -6.184206000     -0.964410000
H       -3.128067000     -6.291481000      0.633445000
C       -6.295965000     -5.115030000     -0.164843000
H       -6.793807000     -6.069259000      0.044440000
H       -6.973300000     -4.313047000      0.150304000
H       -6.163772000     -5.041943000     -1.250508000
C        5.619001000     -4.691773000      2.328236000
H        6.411504000     -5.396649000      2.605660000
H        5.286194000     -4.190327000      3.244525000
H        4.779209000     -5.276477000      1.934943000
C        6.635267000     -4.490240000      0.056069000
H        7.407668000     -5.215102000      0.344207000
H        5.804036000     -5.041643000     -0.399002000
H        7.061391000     -3.837257000     -0.713001000
C        7.359440000     -2.949053000      1.916585000
H        8.134578000     -3.664059000      2.221338000
H        7.815025000     -2.244132000      1.213247000
H        7.050898000     -2.382495000      2.802931000
C       -4.776446000      0.917923000     -0.882544000
H       -5.226387000      1.681511000     -1.531535000
H       -5.421235000      0.804340000     -0.002170000
H       -3.797738000      1.269474000     -0.552224000
C       -6.069871000     -0.807505000     -2.121225000
H       -6.472828000      0.001340000     -2.742010000
H       -6.070099000     -1.718259000     -2.731297000
H       -6.761210000     -0.955641000     -1.283221000
C       -3.781593000     -0.220782000     -2.907799000
H       -4.243164000      0.525140000     -3.569728000
H       -2.775731000      0.121328000     -2.657641000
H       -3.702472000     -1.157925000     -3.474330000
C        6.408267000      0.212347000     -1.989521000
H        6.654686000      0.992658000     -2.719168000
H        7.089100000      0.331446000     -1.138288000
H        6.614890000     -0.755157000     -2.461941000
C        4.753503000      1.770480000     -0.978165000
H        5.037425000      2.533843000     -1.714703000
H        3.715415000      1.934821000     -0.685439000
H        5.392594000      1.898021000     -0.095142000
C        4.077110000      0.219758000     -2.862399000
H        4.382212000      0.972265000     -3.601294000
H        4.217511000     -0.770811000     -3.313508000
H        3.015496000      0.358084000     -2.653421000
N       -0.674338000      3.374263000      2.658361000
Si      -0.717211000      5.137234000      3.098476000
Si      -1.737312000      2.217654000      3.619815000
H        0.038528000      5.873132000      2.041239000
C        0.110792000      5.406657000      4.768725000
C       -2.499228000      5.749593000      3.053462000
H       -2.246781000      3.143887000      4.685449000
C       -0.684656000      0.913207000      4.478807000
C       -3.189811000      1.565941000      2.630039000
H        1.150325000      5.061457000      4.755175000
H       -0.415852000      4.877171000      5.569551000
H        0.113635000      6.475200000      5.015227000
H       -2.964271000      5.520459000      2.088303000
H       -2.504569000      6.839577000      3.176400000
H       -3.117039000      5.317443000      3.845918000
H        0.147613000      1.379361000      5.017623000
H       -0.277918000      0.187105000      3.771692000
H       -1.300388000      0.377287000      5.211306000
H       -3.789405000      2.392319000      2.232372000
H       -3.838259000      0.967903000      3.282519000
H       -2.859571000      0.943901000      1.793697000
O       -0.327634000      1.277415000     -2.684205000
C       -0.279599000      2.583243000     -2.512750000
C       -1.566785000      3.423352000     -2.728299000
O        0.411910000      3.337851000     -3.531448000
C       -0.826176000      3.984320000     -3.955104000
H       -1.769480000      4.176842000     -1.960172000
H       -2.459170000      2.821651000     -2.906185000
C       -0.689789000      5.486345000     -4.115433000
H        0.069368000      5.726547000     -4.868422000
H       -1.642480000      5.920077000     -4.443720000
H       -0.401485000      5.964598000     -3.172426000
H       -1.168851000      3.533115000     -4.895084000
124
12c_iso, E = -2412.45902371 a.u.
Y        0.104911000      0.726500000     -0.232607000
N        0.189642000     -1.798211000      0.362626000
C        0.260028000     -2.647236000     -0.847733000
C        1.016924000     -2.004351000     -2.004359000
O        0.489673000     -0.685813000     -2.228427000
C        0.864149000     -0.142659000     -3.503960000
H        0.720176000     -3.623550000     -0.625178000
H       -0.766550000     -2.829901000     -1.174071000
H        2.092731000     -1.933985000     -1.817937000
H        0.854107000     -2.608774000     -2.907866000
H        0.441869000     -0.765171000     -4.302738000
H        0.458869000      0.867297000     -3.545933000
H        1.956739000     -0.110707000     -3.595693000
C        1.352453000     -2.008010000      1.285814000
C        2.738276000     -1.805522000      0.725713000
C        3.128680000     -0.517669000      0.271273000
O        2.214083000      0.448174000      0.231699000
C        3.647299000     -2.863241000      0.733221000
C        4.971753000     -2.703773000      0.310468000
C        5.345268000     -1.418229000     -0.106257000
C        4.479112000     -0.314901000     -0.135652000
H        3.303752000     -3.832076000      1.091783000
H        6.367191000     -1.264562000     -0.424088000
C       -1.051186000     -2.096478000      1.163116000
C       -2.367444000     -2.066891000      0.425967000
C       -2.805707000     -0.867902000     -0.190152000
O       -2.001109000      0.187951000     -0.192526000
C       -3.173793000     -3.212023000      0.419502000
C       -4.437050000     -3.218277000     -0.170980000
C       -4.862356000     -2.012193000     -0.756685000
C       -4.103822000     -0.839086000     -0.789533000
H       -2.787963000     -4.106275000      0.901081000
H       -5.845144000     -1.997055000     -1.213230000
H        1.190279000     -1.316279000      2.123577000
H        1.285358000     -3.029587000      1.695890000
H       -0.933319000     -3.087419000      1.631690000
H       -1.055508000     -1.357945000      1.974506000
C        4.977545000      1.075254000     -0.584320000
C        5.943799000     -3.897947000      0.334916000
C       -4.646645000      0.446170000     -1.448496000
C       -5.353931000     -4.454709000     -0.197950000
O        0.314302000      3.169608000      0.121722000
C        0.479292000      4.149589000      1.148640000
H       -0.438911000      4.750231000      1.221571000
C        1.687359000      5.058270000      0.916067000
H        2.600723000      4.457723000      0.854224000
H        1.787140000      5.769259000      1.745400000
C        0.672255000      3.367338000      2.471705000
H        0.684372000      4.073728000      3.305619000
H        1.636270000      2.849598000      2.423709000
C       -1.498232000      4.257435000     -1.380429000
C       -0.659524000      5.222861000     -2.236847000
O        0.564708000      4.511181000     -1.878720000
C       -0.183262000      3.442698000     -1.265827000
O       -0.102876000      2.262759000     -1.843452000
H       -2.305970000      3.714542000     -1.872894000
H       -1.859669000      4.701465000     -0.447625000
H        1.581120000      5.606449000     -0.019158000
H       -1.178219000      0.173822000      4.613017000
C       -2.037075000      0.776521000      4.922658000
H       -2.870357000      0.096897000      5.132016000
H       -1.784272000      1.306898000      5.847407000
C       -2.440306000      1.758147000      3.829438000
O       -1.311274000      2.676425000      3.577939000
H       -2.634066000      1.229416000      2.893331000
C       -3.615438000      2.647937000      4.203637000
H       -4.500164000      2.028274000      4.383629000
H       -3.402075000      3.218857000      5.113849000
H       -3.848285000      3.349241000      3.396371000
C       -0.387349000      2.320113000      2.700194000
O       -0.401692000      1.234435000      2.114983000
C       -4.690966000      1.591940000     -0.407094000
H       -5.054326000      2.517032000     -0.874680000
H       -5.376003000      1.340638000      0.412866000
H       -3.699224000      1.775646000      0.011093000
C       -6.078333000      0.270938000     -1.995290000
H       -6.416067000      1.217766000     -2.432903000
H       -6.129148000     -0.490020000     -2.782818000
H       -6.791855000     -0.001635000     -1.208629000
C       -3.746271000      0.855232000     -2.640037000
H       -4.145001000      1.758856000     -3.121435000
H       -2.722412000      1.055968000     -2.321209000
H       -3.724993000      0.059060000     -3.394817000
C       -6.678519000     -4.139663000      0.537674000
H       -7.348343000     -5.009144000      0.519762000
H       -6.489349000     -3.877191000      1.585193000
H       -7.209313000     -3.300703000      0.075451000
C       -4.708406000     -5.674425000      0.487647000
H       -5.390473000     -6.531543000      0.442100000
H       -3.773701000     -5.969106000     -0.003565000
H       -4.492036000     -5.480339000      1.544657000
C       -5.666738000     -4.842225000     -1.663293000
H       -6.325484000     -5.719481000     -1.700153000
H       -6.165164000     -4.028837000     -2.201230000
H       -4.746157000     -5.085248000     -2.206856000
C        4.214914000      1.539676000     -1.848628000
H        4.575097000      2.525347000     -2.171197000
H        4.381353000      0.837587000     -2.676137000
H        3.142243000      1.615178000     -1.664404000
C        4.761858000      2.097241000      0.558935000
H        5.091852000      3.095958000      0.243346000
H        3.707144000      2.147136000      0.836851000
H        5.343602000      1.813703000      1.445045000
C        6.481632000      1.083692000     -0.928152000
H        6.778896000      2.098366000     -1.217990000
H        7.103467000      0.789387000     -0.074543000
H        6.718054000      0.421150000     -1.769110000
C        7.347907000     -3.526420000     -0.179397000
H        7.998924000     -4.408151000     -0.150653000
H        7.321619000     -3.168340000     -1.215105000
H        7.815859000     -2.750633000      0.437322000
C        5.395333000     -5.035705000     -0.559540000
H        6.071332000     -5.900318000     -0.544582000
H        4.410873000     -5.378454000     -0.222680000
H        5.295217000     -4.700918000     -1.598832000
C        6.089513000     -4.420007000      1.784705000
H        6.772220000     -5.278791000      1.820993000
H        6.489671000     -3.638906000      2.441452000
H        5.127552000     -4.741560000      2.198509000
C       -0.621508000      6.694479000     -1.872460000
H        0.201813000      7.199257000     -2.390453000
H       -1.558499000      7.181654000     -2.169161000
H       -0.487280000      6.836415000     -0.794088000
H       -0.846667000      5.103080000     -3.311423000
129
13a_iso, E = -2667.25354913 a.u.
Y       -0.006504000     -0.485380000      0.431988000
N        0.983606000      1.878080000      0.521592000
C        1.244782000      2.403180000     -0.839604000
C        0.281392000      1.896446000     -1.909092000
O        0.238762000      0.456170000     -1.878472000
C       -0.395569000     -0.097882000     -3.032202000
H        1.217009000      3.504022000     -0.851969000
H        2.252951000      2.093555000     -1.121054000
H       -0.732213000      2.285053000     -1.781880000
H        0.662080000      2.211807000     -2.891238000
H        0.164143000      0.180695000     -3.934248000
H       -0.388401000     -1.181653000     -2.914846000
H       -1.431010000      0.255326000     -3.113466000
C        0.039744000      2.739961000      1.303922000
C       -1.266193000      3.098086000      0.642107000
C       -2.191871000      2.076219000      0.301989000
O       -1.833252000      0.803744000      0.426290000
C       -1.563876000      4.448148000      0.428943000
C       -2.786066000      4.860458000     -0.101651000
C       -3.716392000      3.844466000     -0.376081000
C       -3.480711000      2.480017000     -0.181936000
H       -0.808321000      5.180416000      0.699697000
H       -4.685620000      4.142575000     -0.758357000
C        2.251214000      1.772410000      1.331370000
C        3.427602000      1.138531000      0.634767000
C        3.296617000     -0.159476000      0.083970000
O        2.134330000     -0.789734000      0.199436000
C        4.637715000      1.836757000      0.554139000
C        5.760773000      1.288148000     -0.064092000
C        5.606718000      0.006235000     -0.621937000
C        4.424107000     -0.737305000     -0.580640000
H        4.681032000      2.829244000      0.993563000
H        6.465128000     -0.431019000     -1.118440000
H       -0.147148000      2.204711000      2.242491000
H        0.564559000      3.674408000      1.562121000
H        2.541941000      2.781919000      1.663468000
H        1.975464000      1.211626000      2.235078000
O       -2.114592000     -1.503049000      2.959954000
C       -2.917664000     -2.640823000      2.524368000
H       -3.887921000     -2.371061000      2.951330000
C        0.084804000     -2.452568000      3.738644000
C        0.889966000     -2.869089000      2.459998000
O        0.068844000     -2.570519000      1.359516000
C       -0.797351000     -1.369047000      3.175479000
O       -0.304295000     -0.265364000      2.908286000
H       -0.472217000     -3.281461000      4.171740000
H        0.721246000     -2.012981000      4.513847000
C       -4.601971000      1.450333000     -0.426426000
C       -4.168407000      0.405367000     -1.481631000
H       -3.983260000      0.895741000     -2.446576000
H       -3.258447000     -0.112231000     -1.177884000
H       -4.966686000     -0.334487000     -1.637281000
C       -5.909123000      2.089524000     -0.939906000
H       -6.664904000      1.306319000     -1.075841000
H       -6.318797000      2.820510000     -0.233784000
H       -5.773661000      2.586464000     -1.907972000
C       -4.928845000      0.761902000      0.922355000
H       -5.646565000     -0.058161000      0.778177000
H       -4.024262000      0.370530000      1.392351000
H       -5.380053000      1.482128000      1.615332000
C       -3.144428000      6.333769000     -0.366119000
C       -4.386563000      6.731059000      0.467445000
H       -5.257698000      6.116734000      0.215761000
H       -4.191584000      6.608699000      1.539116000
H       -4.655018000      7.779983000      0.286684000
C       -3.457882000      6.533315000     -1.868379000
H       -3.726866000      7.577661000     -2.073626000
H       -2.587661000      6.279260000     -2.485290000
H       -4.292420000      5.903825000     -2.195412000
C       -1.995392000      7.288817000      0.010258000
H       -2.287471000      8.324415000     -0.200095000
H       -1.746394000      7.225758000      1.075845000
H       -1.086325000      7.077789000     -0.565143000
C        4.337376000     -2.132917000     -1.231976000
C        7.113892000      2.016465000     -0.160525000
C        3.259310000     -2.127267000     -2.343429000
H        2.285576000     -1.847000000     -1.937863000
H        3.524616000     -1.415317000     -3.135285000
H        3.177303000     -3.123429000     -2.799459000
C        3.974165000     -3.191205000     -0.163711000
H        3.908646000     -4.187222000     -0.622919000
H        4.744401000     -3.230645000      0.616661000
H        3.017389000     -2.954972000      0.303055000
C        5.665538000     -2.570563000     -1.882849000
H        5.538501000     -3.565080000     -2.326831000
H        5.979726000     -1.890877000     -2.683887000
H        6.480256000     -2.639116000     -1.152455000
C        7.496348000      2.220336000     -1.646097000
H        7.575087000      1.266998000     -2.179199000
H        6.744427000      2.829071000     -2.162058000
H        8.464203000      2.731512000     -1.729965000
C        8.210552000      1.174375000      0.534810000
H        9.184838000      1.675559000      0.466865000
H        7.975442000      1.028745000      1.595573000
H        8.312405000      0.184142000      0.078235000
C        7.079818000      3.400870000      0.515122000
H        8.061476000      3.881586000      0.428547000
H        6.344446000      4.064840000      0.045782000
H        6.840082000      3.326452000      1.582102000
C       -3.140378000     -2.551731000      0.990644000
H       -4.016293000     -3.184384000      0.788462000
H       -3.415675000     -1.520567000      0.767880000
C       -2.555873000     -4.021587000      3.055498000
H       -2.508543000     -4.022538000      4.148554000
H       -3.357461000     -4.710948000      2.763794000
H       -1.616406000     -4.394610000      2.649727000
H        1.803484000     -2.252228000      2.430536000
C       -2.066189000     -2.954876000     -0.020587000
O       -1.485802000     -2.074872000     -0.679893000
C        1.323218000     -4.335490000      2.497124000
H        1.970554000     -4.536063000      3.360973000
H        0.458434000     -5.008037000      2.554941000
H        1.880282000     -4.578051000      1.587189000
C       -1.881440000     -4.387551000     -0.365927000
H       -0.817860000     -4.558377000     -0.560029000
H       -2.208567000     -5.046049000      0.444374000
Si      -2.819000000     -4.942037000     -1.972512000
C       -4.677741000     -4.617184000     -1.783936000
H       -5.093798000     -5.123569000     -0.904719000
H       -4.894748000     -3.546211000     -1.694302000
H       -5.218831000     -4.988493000     -2.662477000
C       -2.133472000     -3.995668000     -3.457980000
H       -2.307726000     -2.919905000     -3.351305000
H       -1.054041000     -4.153877000     -3.563150000
H       -2.615546000     -4.328359000     -4.384970000
C       -2.493442000     -6.800519000     -2.144093000
H       -2.885540000     -7.358225000     -1.285718000
H       -2.975172000     -7.195963000     -3.046246000
H       -1.420427000     -7.010793000     -2.219946000
134
13b_iso, E = -3013.32356933 a.u.
Y       -0.040230000     -0.321204000      0.400672000
N        1.747850000      1.514559000      0.599256000
C        2.222069000      1.967043000     -0.730323000
C        1.176624000      1.890899000     -1.839348000
O        0.604494000      0.567814000     -1.876281000
C       -0.103392000      0.311172000     -3.086184000
H        2.594068000      3.002599000     -0.687461000
H        3.058918000      1.326490000     -1.014015000
H        0.374219000      2.622403000     -1.717066000
H        1.682321000      2.076022000     -2.798021000
H        0.566920000      0.433674000     -3.946845000
H       -0.446844000     -0.722564000     -3.044164000
H       -0.964223000      0.983849000     -3.189829000
C        1.162252000      2.628462000      1.412796000
C        0.117999000      3.473195000      0.731270000
C       -1.108605000      2.888231000      0.316322000
O       -1.275178000      1.572943000      0.430418000
C        0.375646000      4.835895000      0.550559000
C       -0.557316000      5.694660000     -0.029107000
C       -1.783184000      5.116476000     -0.395340000
C       -2.105119000      3.764632000     -0.234409000
H        1.337633000      5.215199000      0.883571000
H       -2.533639000      5.768541000     -0.826100000
C        2.867598000      0.918703000      1.412693000
C        3.750929000     -0.068798000      0.693771000
C        3.172392000     -1.193336000      0.055158000
O        1.856224000     -1.355829000      0.108486000
C        5.135364000      0.135270000      0.680934000
C        6.003240000     -0.755179000      0.049651000
C        5.411068000     -1.855924000     -0.594050000
C        4.036830000     -2.108105000     -0.626530000
H        5.522363000      1.017149000      1.184060000
H        6.068068000     -2.554071000     -1.099747000
H        0.750119000      2.161330000      2.313489000
H        1.985704000      3.287510000      1.733565000
H        3.498085000      1.737602000      1.794976000
H        2.385070000      0.459568000      2.285102000
O       -2.237515000     -0.470608000      3.019337000
C       -3.444771000     -1.156083000      2.556445000
H       -4.207730000     -0.606267000      3.114105000
C       -0.566043000     -2.231155000      3.686001000
C        0.013670000     -2.887727000      2.387067000
O       -0.670404000     -2.301556000      1.308736000
C       -0.971257000     -0.876632000      3.169475000
O       -0.092834000     -0.051859000      2.881014000
H       -1.397382000     -2.797614000      4.101748000
H        0.192640000     -2.094688000      4.464518000
C       -3.524186000      3.265426000     -0.576269000
C       -3.476085000      2.085690000     -1.575734000
H       -3.055874000      2.421292000     -2.533433000
H       -2.863217000      1.266579000     -1.201823000
H       -4.491169000      1.714250000     -1.775225000
C       -4.411939000      4.350870000     -1.221807000
H       -5.399386000      3.925711000     -1.439417000
H       -4.566853000      5.210865000     -0.561011000
H       -3.994182000      4.715263000     -2.167843000
C       -4.212772000      2.846907000      0.746897000
H       -5.174726000      2.352584000      0.551789000
H       -3.578790000      2.175904000      1.328965000
H       -4.408528000      3.731565000      1.364388000
C       -0.307007000      7.196461000     -0.254554000
C       -1.353387000      8.026246000      0.527822000
H       -2.375148000      7.798468000      0.205677000
H       -1.289521000      7.819795000      1.602418000
H       -1.187693000      9.100775000      0.376021000
C       -0.424343000      7.525980000     -1.762042000
H       -0.263497000      8.597334000     -1.938963000
H        0.322046000      6.969897000     -2.341739000
H       -1.412541000      7.267386000     -2.157045000
C        1.093131000      7.631098000      0.219826000
H        1.231774000      8.703023000      0.036135000
H        1.230285000      7.458959000      1.293609000
H        1.888147000      7.098198000     -0.314896000
C        3.473550000     -3.332366000     -1.376457000
C        7.532286000     -0.579250000      0.031028000
C        2.519705000     -2.859587000     -2.500709000
H        1.707408000     -2.257002000     -2.090446000
H        3.063280000     -2.254271000     -3.237308000
H        2.090857000     -3.723986000     -3.026057000
C        2.708962000     -4.247713000     -0.390884000
H        2.288658000     -5.112955000     -0.921350000
H        3.386760000     -4.626001000      0.384588000
H        1.897690000     -3.703107000      0.093204000
C        4.573880000     -4.185300000     -2.039710000
H        4.109829000     -5.034365000     -2.555667000
H        5.144810000     -3.619364000     -2.785355000
H        5.278658000     -4.592860000     -1.305686000
C        8.034071000     -0.481193000     -1.429701000
H        7.781147000     -1.376076000     -2.008327000
H        7.587083000      0.381295000     -1.938166000
H        9.125264000     -0.364510000     -1.457343000
C        8.203561000     -1.793116000      0.717474000
H        9.296464000     -1.689976000      0.705715000
H        7.880134000     -1.877642000      1.761465000
H        7.951192000     -2.732748000      0.214667000
C        7.981371000      0.694147000      0.773112000
H        9.073777000      0.780592000      0.737253000
H        7.562583000      1.599194000      0.317732000
H        7.685590000      0.675332000      1.828435000
C       -3.687055000     -0.763380000      1.069528000
H       -4.771386000     -0.695833000      0.947796000
H       -3.282831000      0.241872000      0.945559000
C       -3.587251000     -2.632493000      2.889715000
H       -3.476995000     -2.806914000      3.963800000
H       -4.601950000     -2.940319000      2.617780000
H       -2.870437000     -3.241967000      2.338440000
H        1.087597000     -2.640088000      2.345095000
C       -3.130549000     -1.577302000     -0.098477000
O       -2.069228000     -1.204890000     -0.660347000
C       -0.111245000     -4.412206000      2.413145000
H        0.418663000     -4.838725000      3.275158000
H       -1.162001000     -4.723040000      2.467768000
H        0.321482000     -4.836955000      1.502327000
N       -3.815851000     -2.629639000     -0.626742000
Si      -5.486323000     -3.232462000     -0.252513000
H       -6.043779000     -2.380555000      0.840948000
Si      -2.955124000     -3.427253000     -2.047324000
H       -3.875901000     -4.586465000     -2.301222000
C       -5.428450000     -5.020248000      0.340859000
H       -6.429521000     -5.329447000      0.665558000
H       -5.105124000     -5.701092000     -0.452152000
H       -4.746581000     -5.135423000      1.189557000
C       -6.586772000     -3.014430000     -1.768313000
H       -6.598130000     -1.969767000     -2.097999000
H       -6.267183000     -3.638569000     -2.608562000
H       -7.615526000     -3.296112000     -1.512186000
C       -1.254172000     -4.072469000     -1.574148000
H       -0.496762000     -3.741688000     -2.292889000
H       -0.966838000     -3.695535000     -0.586713000
H       -1.253167000     -5.167866000     -1.558701000
C       -3.051888000     -2.330853000     -3.579632000
H       -2.544039000     -1.376024000     -3.428357000
H       -2.587817000     -2.843608000     -4.431232000
H       -4.096066000     -2.127298000     -3.840530000
124
13c_iso, E = -2412.48057404 a.u.
Y        0.044370000     -0.655950000     -0.256302000
N        0.178897000      1.896916000     -0.622792000
C        0.101292000      2.620435000      0.665954000
C        0.782691000      1.895178000      1.823667000
O        0.317828000      0.533108000      1.880906000
C        0.733058000     -0.144581000      3.073043000
H        0.541062000      3.628035000      0.587830000
H       -0.955770000      2.740748000      0.910176000
H        1.872263000      1.891344000      1.730596000
H        0.507216000      2.397979000      2.761697000
H        0.249960000      0.313126000      3.945346000
H        0.423395000     -1.184326000      2.969107000
H        1.822909000     -0.095350000      3.180704000
C        1.422619000      2.212520000     -1.393635000
C        2.738904000      1.972823000     -0.701770000
C        3.090684000      0.652217000     -0.328234000
O        2.188806000     -0.314435000     -0.469065000
C        3.619203000      3.040378000     -0.498752000
C        4.882928000      2.850586000      0.061734000
C        5.234457000      1.526678000      0.378870000
C        4.400861000      0.418725000      0.194560000
H        3.293684000      4.032380000     -0.799162000
H        6.222746000      1.355655000      0.788860000
C       -0.983213000      2.212331000     -1.530126000
C       -2.347196000      2.220140000     -0.891023000
C       -2.808927000      1.073270000     -0.199500000
O       -2.021711000      0.002435000     -0.136212000
C       -3.147365000      3.362377000     -1.010671000
C       -4.426277000      3.422639000     -0.459920000
C       -4.854633000      2.288583000      0.252080000
C       -4.098992000      1.124242000      0.416947000
H       -2.742750000      4.210919000     -1.554898000
H       -5.836926000      2.324041000      0.707694000
H        1.368640000      1.602011000     -2.305440000
H        1.374710000      3.267765000     -1.709998000
H       -0.809554000      3.194871000     -1.996857000
H       -0.933666000      1.469873000     -2.340050000
O        1.187259000     -3.021093000     -2.239958000
C        1.262221000     -4.423176000     -1.823624000
H        0.585636000     -4.995106000     -2.461385000
C       -1.092105000     -3.372283000     -3.121206000
C       -1.720943000     -3.926970000     -1.794538000
O       -1.216333000     -3.117150000     -0.725399000
C        0.056725000     -2.489378000     -2.693349000
O       -0.053889000     -1.259819000     -2.653660000
H       -0.782610000     -4.174857000     -3.798559000
H       -1.802680000     -2.730392000     -3.645849000
C        4.896531000     -1.008400000      0.507915000
C        4.030466000     -1.665264000      1.609105000
H        4.079504000     -1.079886000      2.536739000
H        2.987223000     -1.751207000      1.301845000
H        4.407279000     -2.672042000      1.836064000
C        6.358378000     -1.033027000      1.000234000
H        6.661180000     -2.071309000      1.180515000
H        7.050520000     -0.612027000      0.261911000
H        6.487113000     -0.486321000      1.941967000
C        4.827733000     -1.859417000     -0.782978000
H        5.167504000     -2.884240000     -0.578017000
H        3.808381000     -1.891312000     -1.173135000
H        5.481835000     -1.439972000     -1.557354000
C        5.879231000      3.996576000      0.314327000
C        7.165984000      3.763991000     -0.513500000
H        7.650150000      2.817134000     -0.251848000
H        6.939730000      3.736833000     -1.585694000
H        7.890636000      4.569490000     -0.337704000
C        6.246297000      4.049903000      1.816788000
H        6.960193000      4.860485000      2.012078000
H        5.354994000      4.227020000      2.430488000
H        6.703971000      3.114797000      2.156815000
C        5.301325000      5.369158000     -0.081778000
H        6.036419000      6.155923000      0.124575000
H        5.058750000      5.416463000     -1.149690000
H        4.393501000      5.607920000      0.484836000
C       -4.633579000     -0.049808000      1.262729000
C       -5.349064000      4.647792000     -0.592609000
C       -3.705681000     -0.264074000      2.483885000
H       -2.679774000     -0.461633000      2.166151000
H       -3.703121000      0.625059000      3.127071000
H       -4.055412000     -1.113160000      3.086640000
C       -4.685993000     -1.341134000      0.415829000
H       -5.080780000     -2.173026000      1.014538000
H       -5.349011000     -1.206422000     -0.448498000
H       -3.692681000     -1.608003000      0.055384000
C       -6.055607000      0.204301000      1.804122000
H       -6.377510000     -0.663436000      2.391980000
H       -6.100851000      1.080212000      2.461742000
H       -6.784395000      0.343011000      0.996839000
C       -5.695118000      5.200872000      0.810658000
H       -6.198652000      4.451199000      1.430245000
H       -4.788336000      5.515871000      1.340310000
H       -6.361811000      6.069086000      0.730146000
C       -6.656095000      4.237876000     -1.312999000
H       -7.330568000      5.098490000     -1.409409000
H       -6.443382000      3.856972000     -2.318658000
H       -7.191594000      3.453999000     -0.767007000
C       -4.697012000      5.783851000     -1.403939000
H       -5.389100000      6.630646000     -1.479838000
H       -3.778879000      6.149031000     -0.928987000
H       -4.450360000      5.465534000     -2.423431000
C        0.866405000     -4.574432000     -0.344025000
H        0.585091000     -5.622570000     -0.200440000
H        1.745133000     -4.388778000      0.280425000
C        2.687757000     -4.879510000     -2.095356000
H        2.802211000     -5.923795000     -1.785079000
H        2.924372000     -4.806168000     -3.161738000
H        3.400120000     -4.268734000     -1.535103000
H       -1.404206000     -4.962237000     -1.633761000
C       -0.247888000     -3.671532000      0.293778000
O       -0.952330000     -4.557699000      1.125761000
C       -1.727353000     -3.995626000      2.206928000
H       -1.950203000     -2.950216000      1.976084000
C       -3.025097000     -4.794497000      2.291014000
H       -3.606384000     -4.695578000      1.369171000
H       -2.812080000     -5.857649000      2.453090000
H       -3.641537000     -4.437877000      3.124304000
O        0.224479000     -2.569272000      0.876050000
C       -0.915300000     -4.077896000      3.500081000
H       -1.474684000     -3.645040000      4.338715000
H       -0.689189000     -5.123281000      3.742529000
H        0.029061000     -3.538687000      3.389585000
C       -3.241837000     -3.879139000     -1.837068000
H       -3.657539000     -4.287178000     -0.912104000
H       -3.591693000     -2.848911000     -1.948734000
H       -3.617826000     -4.471936000     -2.680331000
129
14a_iso, E = -2667.25396372 a.u.
Y       -0.554120000     -0.095322000      0.868791000
N       -1.927124000      1.198436000     -0.978187000
C       -2.976533000      2.026940000     -0.348502000
C       -3.610740000      1.387555000      0.881326000
O       -2.570988000      0.966081000      1.783258000
C       -3.060907000      0.651815000      3.096245000
H       -3.778991000      2.272861000     -1.064630000
H       -2.507403000      2.965819000     -0.043441000
H       -4.234452000      0.524140000      0.631147000
H       -4.231587000      2.139468000      1.388100000
H       -3.455773000      1.560398000      3.567436000
H       -2.209809000      0.259814000      3.652773000
H       -3.850205000     -0.107490000      3.032415000
C       -2.480328000      0.206642000     -1.955238000
C       -3.438650000     -0.835032000     -1.435081000
C       -2.968440000     -1.808797000     -0.514733000
O       -1.731140000     -1.688821000     -0.037130000
C       -4.743784000     -0.888397000     -1.923723000
C       -5.635855000     -1.896421000     -1.539987000
C       -5.142101000     -2.866826000     -0.655923000
C       -3.839048000     -2.871029000     -0.135654000
H       -5.058176000     -0.122781000     -2.631046000
H       -5.806031000     -3.666794000     -0.358743000
C       -0.952061000      2.052319000     -1.744183000
C       -0.315965000      3.202594000     -1.006729000
C        0.510650000      2.944612000      0.113247000
O        0.612836000      1.696119000      0.560940000
C       -0.482996000      4.506908000     -1.488163000
C        0.163625000      5.593265000     -0.900095000
C        1.000221000      5.310298000      0.194888000
C        1.205227000      4.033214000      0.724013000
H       -1.129843000      4.651527000     -2.348985000
H        1.520270000      6.141911000      0.655788000
H       -1.605322000     -0.297247000     -2.387279000
H       -2.967980000      0.762872000     -2.773612000
H       -1.459012000      2.443838000     -2.641622000
H       -0.173870000      1.361410000     -2.098024000
C       -3.361101000     -3.995100000      0.808349000
C       -7.072032000     -1.915230000     -2.096370000
C        2.149832000      3.804702000      1.922600000
C        0.007937000      7.041791000     -1.397938000
O        2.977980000     -2.883801000      1.285723000
C        2.116882000     -1.396197000      2.917485000
C        0.703473000     -1.445686000      3.585389000
O       -0.212471000     -0.670201000      2.893322000
C        2.113189000     -1.904324000      1.503124000
O        1.370089000     -1.474770000      0.610128000
H        0.384840000     -2.507012000      3.589455000
H        2.849539000     -1.963972000      3.497381000
H        2.433328000     -0.345194000      2.885674000
C        0.825332000     -0.991359000      5.046241000
H       -0.159799000     -1.038616000      5.522410000
H        1.515992000     -1.624994000      5.617003000
H        1.176022000      0.046539000      5.092223000
C       -7.031272000     -2.029915000     -3.639453000
H       -8.047426000     -2.040484000     -4.054334000
H       -6.494504000     -1.190497000     -4.094644000
H       -6.527562000     -2.953140000     -3.948318000
C       -7.799325000     -0.606116000     -1.705619000
H       -8.821665000     -0.596245000     -2.104983000
H       -7.859940000     -0.503990000     -0.615503000
H       -7.281791000      0.277040000     -2.095773000
C       -7.899070000     -3.096551000     -1.553600000
H       -8.911964000     -3.062807000     -1.971870000
H       -7.460290000     -4.062286000     -1.829064000
H       -7.990314000     -3.062525000     -0.461831000
C       -0.958653000      7.146641000     -2.593271000
H       -1.043673000      8.191928000     -2.912570000
H       -0.606250000      6.565955000     -3.453607000
H       -1.965005000      6.796822000     -2.334540000
C       -0.545787000      7.930728000     -0.258378000
H       -0.654746000      8.969329000     -0.596496000
H       -1.529215000      7.574896000      0.070791000
H        0.116035000      7.932747000      0.614208000
C        1.383265000      7.590851000     -1.847434000
H        1.291415000      8.627689000     -2.196036000
H        2.112276000      7.577638000     -1.030346000
H        1.792895000      6.990485000     -2.668053000
C       -2.115447000     -4.688538000      0.203836000
H       -1.752031000     -5.473962000      0.880112000
H       -2.365062000     -5.159238000     -0.755226000
H       -1.313279000     -3.967212000      0.035122000
C       -4.433235000     -5.084349000      1.019935000
H       -4.029398000     -5.866896000      1.673045000
H       -5.335631000     -4.690191000      1.502014000
H       -4.728229000     -5.560890000      0.077817000
C       -3.013893000     -3.418801000      2.202870000
H       -2.691152000     -4.224455000      2.876138000
H       -2.213403000     -2.678442000      2.150971000
H       -3.895894000     -2.944868000      2.652974000
C        2.831980000      5.106257000      2.392382000
H        3.500770000      4.880681000      3.231285000
H        3.438855000      5.561889000      1.601186000
H        2.107715000      5.851553000      2.741968000
C        3.272858000      2.814370000      1.527573000
H        3.932857000      2.628379000      2.385556000
H        2.859734000      1.862773000      1.188354000
H        3.885810000      3.229032000      0.717896000
C        1.353935000      3.243946000      3.126910000
H        2.022238000      3.096143000      3.986194000
H        0.568964000      3.947555000      3.432104000
H        0.885261000      2.287784000      2.887759000
C        3.117804000     -3.418406000     -0.072571000
H        2.832788000     -2.623394000     -0.762668000
C        4.596947000     -3.745703000     -0.227445000
H        4.749201000     -4.325337000     -1.148716000
C        5.498504000     -2.508274000     -0.282830000
C        2.200429000     -4.625364000     -0.222223000
H        2.294510000     -5.043339000     -1.230879000
H        2.457539000     -5.407400000      0.500847000
H        1.155954000     -4.337340000     -0.072444000
H        4.929280000     -4.395277000      0.593639000
O        5.024642000     -1.383683000     -0.235680000
C        6.973453000     -2.752690000     -0.446070000
H        7.248388000     -3.780120000     -0.181401000
H        7.520235000     -2.063668000      0.208238000
Si       7.589941000     -2.374827000     -2.241662000
C        6.487766000     -3.275051000     -3.497213000
H        6.474123000     -4.358468000     -3.327030000
H        5.454252000     -2.910706000     -3.461458000
H        6.857219000     -3.108258000     -4.516104000
C        9.367064000     -3.023429000     -2.366431000
H        9.790463000     -2.808301000     -3.354854000
H       10.016313000     -2.554862000     -1.617761000
H        9.408855000     -4.108479000     -2.215563000
C        7.518183000     -0.507192000     -2.514452000
H        6.520582000     -0.123168000     -2.276819000
H        8.235858000      0.012755000     -1.869264000
H        7.752076000     -0.248663000     -3.553859000
134
14b_iso, E = -3013.32016472 a.u.
Y       -0.889122000     -0.154964000      0.776415000
N       -2.486653000      1.084019000     -0.922735000
C       -3.555199000      1.801760000     -0.197332000
C       -4.037867000      1.082049000      1.057320000
O       -2.900867000      0.735449000      1.870259000
C       -3.259016000      0.371509000      3.212613000
H       -4.427065000      1.989299000     -0.846604000
H       -3.149754000      2.772495000      0.099238000
H       -4.599795000      0.171866000      0.828075000
H       -4.683087000      1.764384000      1.627998000
H       -3.679923000      1.243139000      3.728924000
H       -2.339786000      0.037520000      3.693748000
H       -3.993257000     -0.443459000      3.199578000
C       -3.020580000      0.078648000     -1.896606000
C       -3.865196000     -1.046613000     -1.354035000
C       -3.270890000     -2.004301000     -0.489843000
O       -2.019250000     -1.805543000     -0.081955000
C       -5.189172000     -1.187691000     -1.769272000
C       -5.980087000     -2.269058000     -1.364114000
C       -5.366274000     -3.217850000     -0.533482000
C       -4.038694000     -3.134909000     -0.087263000
H       -5.600897000     -0.431570000     -2.435930000
H       -5.951547000     -4.071049000     -0.218910000
C       -1.636285000      2.039630000     -1.717393000
C       -1.046267000      3.210743000     -0.974647000
C       -0.118421000      2.978342000      0.068983000
O        0.124240000      1.726041000      0.444802000
C       -1.363946000      4.515183000     -1.372873000
C       -0.774276000      5.627814000     -0.773952000
C        0.166028000      5.372414000      0.240832000
C        0.524654000      4.096262000      0.682839000
H       -2.084369000      4.639652000     -2.176428000
H        0.644047000      6.225864000      0.707113000
H       -2.137724000     -0.344286000     -2.394886000
H       -3.596796000      0.617449000     -2.667698000
H       -2.231451000      2.419034000     -2.564487000
H       -0.831135000      1.426736000     -2.145998000
C       -3.427638000     -4.235386000      0.806800000
C       -7.438950000     -2.386210000     -1.843420000
C        1.583080000      3.897278000      1.787217000
C       -1.096368000      7.078454000     -1.176962000
O        2.891310000     -2.633201000      0.784940000
C        2.012878000     -1.339478000      2.566415000
C        0.656267000     -1.522697000      3.322957000
O       -0.355626000     -0.771047000      2.746763000
C        1.947808000     -1.769010000      1.126779000
O        1.093035000     -1.377888000      0.320854000
H        0.406584000     -2.601492000      3.280637000
H        2.820291000     -1.885458000      3.062218000
H        2.258855000     -0.269001000      2.577402000
C        0.853421000     -1.148839000      4.798299000
H       -0.090736000     -1.288903000      5.335200000
H        1.620563000     -1.768119000      5.280248000
H        1.141769000     -0.094540000      4.886905000
C       -7.472104000     -2.484521000     -3.387616000
H       -8.505799000     -2.560322000     -3.748944000
H       -7.017461000     -1.606624000     -3.859172000
H       -6.924487000     -3.368898000     -3.733268000
C       -8.236448000     -1.136535000     -1.398998000
H       -9.276803000     -1.197782000     -1.743491000
H       -8.245520000     -1.047888000     -0.306056000
H       -7.806106000     -0.214807000     -1.805623000
C       -8.149682000     -3.628582000     -1.272818000
H       -9.183874000     -3.662640000     -1.635284000
H       -7.659932000     -4.558089000     -1.584622000
H       -8.183085000     -3.612009000     -0.177318000
C       -2.154710000      7.152687000     -2.294450000
H       -2.357749000      8.200611000     -2.545053000
H       -1.816471000      6.653710000     -3.209975000
H       -3.102952000      6.696036000     -1.987296000
C       -1.641700000      7.852331000      0.047471000
H       -1.868698000      8.892060000     -0.221554000
H       -2.561958000      7.389505000      0.423050000
H       -0.919703000      7.871539000      0.870759000
C        0.186956000      7.776525000     -1.687606000
H       -0.024393000      8.815766000     -1.970767000
H        0.971307000      7.791732000     -0.923443000
H        0.588979000      7.258671000     -2.566155000
C       -2.172118000     -4.830002000      0.121771000
H       -1.717753000     -5.596376000      0.763939000
H       -2.441788000     -5.305137000     -0.829644000
H       -1.432459000     -4.052316000     -0.078911000
C       -4.405530000     -5.401662000      1.059027000
H       -3.910194000     -6.162639000      1.673599000
H       -5.304079000     -5.080106000      1.598776000
H       -4.720521000     -5.884311000      0.126589000
C       -3.042494000     -3.653756000      2.189083000
H       -2.619319000     -4.441656000      2.826829000
H       -2.305444000     -2.853118000      2.103106000
H       -3.929655000     -3.255967000      2.698926000
C        2.178782000      5.232222000      2.281209000
H        2.935844000      5.028191000      3.047542000
H        2.669316000      5.789756000      1.474697000
H        1.420187000      5.881066000      2.734985000
C        2.754492000      3.044700000      1.238876000
H        3.502564000      2.877007000      2.025870000
H        2.402343000      2.077423000      0.875040000
H        3.251780000      3.562272000      0.409150000
C        0.952668000      3.196204000      3.015305000
H        1.704438000      3.073142000      3.806831000
H        0.132860000      3.800016000      3.424699000
H        0.559318000      2.211257000      2.758511000
C        2.975317000     -3.077198000     -0.610673000
H        2.512075000     -2.305792000     -1.224849000
C        4.464860000     -3.176548000     -0.919997000
H        4.592780000     -3.674221000     -1.889498000
C        5.141089000     -1.803558000     -0.968300000
C        2.234752000     -4.402023000     -0.742648000
H        2.286016000     -4.757691000     -1.777885000
H        2.673349000     -5.167041000     -0.092400000
H        1.179822000     -4.279836000     -0.479736000
H        4.954453000     -3.819931000     -0.180725000
O        4.457050000     -0.780397000     -0.885368000
N        6.508205000     -1.706789000     -1.111671000
Si       7.714289000     -3.026606000     -1.320315000
H        6.951558000     -4.312108000     -1.369678000
Si       7.045057000      0.041047000     -1.099429000
H        8.535411000     -0.124865000     -1.224307000
C        8.634083000     -2.821035000     -2.955126000
H        9.229102000     -1.902425000     -2.976781000
H        9.314610000     -3.667884000     -3.106227000
H        7.935321000     -2.797193000     -3.798588000
C        8.895585000     -3.077649000      0.149838000
H        9.585030000     -3.924467000      0.047544000
H        9.493271000     -2.162788000      0.220804000
H        8.346965000     -3.201191000      1.090020000
C        6.444969000      0.997488000     -2.607544000
H        6.636226000      0.436728000     -3.529118000
H        5.373744000      1.202171000     -2.539198000
H        6.982184000      1.951021000     -2.678693000
C        6.699283000      0.891949000      0.545105000
H        7.000013000      0.256287000      1.385343000
H        7.275607000      1.823014000      0.607346000
H        5.637517000      1.128584000      0.648071000
124
14c_iso, E = -2412.48044083 a.u.
Y       -0.276676000     -0.237723000      0.668451000
N       -1.579290000      1.500208000     -0.823432000
C       -2.336523000      2.436309000      0.032472000
C       -2.931967000      1.788444000      1.277528000
O       -1.898463000      1.065651000      1.972363000
C       -2.277583000      0.685090000      3.304511000
H       -3.151199000      2.926787000     -0.527094000
H       -1.640375000      3.216128000      0.352173000
H       -3.748984000      1.099845000      1.042811000
H       -3.312307000      2.579811000      1.938390000
H       -2.416556000      1.584303000      3.917314000
H       -1.463546000      0.070947000      3.689349000
H       -3.207656000      0.103884000      3.280360000
C       -2.450770000      0.761347000     -1.791881000
C       -3.522126000     -0.140428000     -1.232580000
C       -3.140892000     -1.290581000     -0.492130000
O       -1.852609000     -1.462397000     -0.200566000
C       -4.863756000      0.107957000     -1.521637000
C       -5.881902000     -0.757911000     -1.106279000
C       -5.481965000     -1.903042000     -0.402245000
C       -4.149875000     -2.211330000     -0.087527000
H       -5.108013000      0.998574000     -2.098126000
H       -6.247772000     -2.596840000     -0.083923000
C       -0.552737000      2.229895000     -1.648897000
C        0.396095000      3.145412000     -0.919305000
C        1.290732000      2.607966000      0.037394000
O        1.189151000      1.320968000      0.359535000
C        0.440630000      4.503658000     -1.257369000
C        1.368399000      5.371634000     -0.683170000
C        2.265151000      4.810556000      0.244201000
C        2.271126000      3.465648000      0.623515000
H       -0.267934000      4.866737000     -1.996472000
H        3.000959000      5.468708000      0.691437000
H       -1.764026000      0.161058000     -2.403612000
H       -2.920439000      1.497715000     -2.465703000
H       -1.076613000      2.809953000     -2.426453000
H        0.014255000      1.444924000     -2.169133000
C       -3.789101000     -3.509244000      0.666825000
C       -7.351778000     -0.446943000     -1.445037000
C        3.304054000      2.922738000      1.632967000
C        1.451654000      6.870303000     -1.025319000
O        2.725367000     -3.598881000      0.282679000
C        2.353237000     -2.194714000      2.157348000
C        1.050606000     -2.109185000      3.021274000
O        0.191853000     -1.131700000      2.547430000
C        2.072619000     -2.530275000      0.719854000
O        1.296077000     -1.895733000     -0.005821000
H        0.565628000     -3.104289000      2.974007000
H        3.052863000     -2.929384000      2.565143000
H        2.829537000     -1.205618000      2.178574000
C        1.438953000     -1.848810000      4.483039000
H        0.531134000     -1.796015000      5.093262000
H        2.080659000     -2.642831000      4.885436000
H        1.964131000     -0.890084000      4.570350000
C       -7.530075000     -0.391906000     -2.981585000
H       -8.570778000     -0.160967000     -3.243159000
H       -6.893998000      0.375303000     -3.436234000
H       -7.269092000     -1.353442000     -3.438522000
C       -7.748852000      0.921192000     -0.840291000
H       -8.791222000      1.164624000     -1.083281000
H       -7.649298000      0.908272000      0.251633000
H       -7.120544000      1.732395000     -1.224006000
C       -8.322505000     -1.507900000     -0.891636000
H       -9.352860000     -1.238723000     -1.152297000
H       -8.124727000     -2.500796000     -1.311306000
H       -8.265763000     -1.582021000      0.200576000
C        0.386513000      7.293735000     -2.055078000
H        0.479906000      8.365265000     -2.267391000
H        0.502262000      6.757645000     -3.004147000
H       -0.630283000      7.117336000     -1.684904000
C        1.237677000      7.712021000      0.255571000
H        1.304478000      8.784111000      0.029774000
H        0.249990000      7.516998000      0.689889000
H        1.987720000      7.485184000      1.020640000
C        2.843778000      7.193904000     -1.619038000
H        2.922898000      8.261885000     -1.859858000
H        3.650112000      6.949268000     -0.919517000
H        3.017377000      6.623192000     -2.538743000
C       -2.790037000     -4.342799000     -0.173340000
H       -2.505517000     -5.253556000      0.370514000
H       -3.246644000     -4.647073000     -1.123375000
H       -1.889713000     -3.765543000     -0.392830000
C       -5.019797000     -4.401982000      0.929409000
H       -4.698225000     -5.319269000      1.436632000
H       -5.757441000     -3.912799000      1.576496000
H       -5.520945000     -4.696887000      0.000196000
C       -3.164012000     -3.175347000      2.043598000
H       -2.919049000     -4.100635000      2.582645000
H       -2.249956000     -2.586929000      1.944412000
H       -3.874905000     -2.610912000      2.661104000
C        4.299298000      4.005362000      2.099382000
H        5.020419000      3.557487000      2.793298000
H        4.867238000      4.430289000      1.263591000
H        3.801374000      4.826209000      2.629069000
C        4.132283000      1.790180000      0.977448000
H        4.848596000      1.376991000      1.700608000
H        3.488097000      0.984819000      0.619659000
H        4.703094000      2.174653000      0.123319000
C        2.585065000      2.385776000      2.894884000
H        3.321033000      2.010898000      3.619231000
H        2.013224000      3.185002000      3.383224000
H        1.898675000      1.574061000      2.647936000
C        2.563352000     -4.004800000     -1.117665000
H        2.330931000     -3.106317000     -1.690238000
C        3.919780000     -4.556762000     -1.535241000
H        3.838098000     -4.990009000     -2.540784000
C        4.995668000     -3.481312000     -1.577447000
C        1.433417000     -5.021495000     -1.211650000
H        1.307897000     -5.344197000     -2.251298000
H        1.646471000     -5.904406000     -0.599001000
H        0.489517000     -4.580503000     -0.879029000
H        4.237448000     -5.367870000     -0.871547000
O        4.774391000     -2.288121000     -1.591201000
O        6.219947000     -4.035989000     -1.619870000
C        7.366462000     -3.131233000     -1.702301000
H        7.115825000     -2.239371000     -1.121362000
C        7.602076000     -2.747896000     -3.159511000
H        7.788631000     -3.639796000     -3.768362000
H        6.736472000     -2.215189000     -3.563201000
H        8.474178000     -2.089115000     -3.237817000
C        8.532081000     -3.878203000     -1.069631000
H        9.426690000     -3.246186000     -1.072784000
H        8.305263000     -4.149593000     -0.033794000
H        8.756271000     -4.794906000     -1.626309000
129
ts[11a-12a]_syn, E = -2667.22690119 a.u. Imaginary frequency = i194.04
Y        0.035339000     -0.719997000     -0.648260000
N       -0.041354000      1.737125000      0.228988000
C       -0.000701000      2.719652000     -0.876726000
C       -0.665798000      2.237179000     -2.159339000
O       -0.117505000      0.957510000     -2.519368000
C       -0.372794000      0.616450000     -3.886393000
H       -0.466089000      3.673704000     -0.580006000
H        1.051527000      2.916699000     -1.095411000
H       -1.752054000      2.148518000     -2.065343000
H       -0.438584000      2.956396000     -2.959142000
H        0.098855000      1.356760000     -4.545213000
H        0.061486000     -0.367676000     -4.052857000
H       -1.452903000      0.587257000     -4.079468000
C       -1.266396000      1.877179000      1.077486000
C       -2.609420000      1.811546000      0.391801000
C       -2.996591000      0.627911000     -0.293121000
O       -2.111097000     -0.353542000     -0.427049000
C       -3.488971000      2.887757000      0.504044000
C       -4.781824000      2.849292000     -0.030597000
C       -5.157162000      1.661702000     -0.673842000
C       -4.319128000      0.545797000     -0.820528000
H       -3.146801000      3.774544000      1.034780000
H       -6.156795000      1.599637000     -1.081757000
C        1.140792000      1.912006000      1.145966000
C        2.506759000      1.923547000      0.504972000
C        2.959455000      0.794031000     -0.222461000
O        2.129146000     -0.220264000     -0.424147000
C        3.340863000      3.031089000      0.701566000
C        4.647126000      3.063537000      0.215195000
C        5.086538000      1.921701000     -0.478680000
C        4.302898000      0.788750000     -0.713466000
H        2.941809000      3.873200000      1.260374000
H        6.102745000      1.923626000     -0.855343000
H       -1.194647000      1.078407000      1.827523000
H       -1.201316000      2.834049000      1.622576000
H        1.009415000      2.852858000      1.706302000
H        1.070110000      1.092391000      1.869297000
C       -4.819133000     -0.735388000     -1.522062000
C       -5.717908000      4.063300000      0.116003000
C        4.871013000     -0.432119000     -1.467014000
C        5.594215000      4.261346000      0.412232000
O       -0.388854000     -3.046728000     -0.559983000
C       -0.560297000     -3.996820000      0.451469000
H        0.389009000     -4.533589000      0.631891000
C       -1.659291000     -5.021417000      0.119500000
H       -2.599522000     -4.501720000     -0.094851000
H       -1.820587000     -5.712923000      0.955717000
C       -0.981825000     -3.290683000      1.781093000
H       -1.205972000     -4.052043000      2.534753000
H       -1.896790000     -2.725037000      1.565286000
C        1.393697000     -5.061132000     -2.618054000
C        0.541882000     -3.236072000     -2.189703000
O        0.491886000     -2.019998000     -2.508463000
H       -1.397338000     -5.622555000     -0.754152000
C        0.055887000     -2.330844000      2.300294000
O        0.274186000     -1.268316000      1.696160000
C        4.796939000     -1.687579000     -0.563245000
H        5.191672000     -2.561817000     -1.097657000
H        5.401017000     -1.544198000      0.341982000
H        3.767934000     -1.898615000     -0.268446000
C        6.349317000     -0.241658000     -1.865855000
H        6.701518000     -1.142239000     -2.382563000
H        6.489123000      0.604231000     -2.549580000
H        6.996802000     -0.088207000     -0.994284000
C        4.070668000     -0.677715000     -2.769648000
H        4.496086000     -1.530239000     -3.316372000
H        3.022833000     -0.894987000     -2.560075000
H        4.124887000      0.201519000     -3.424852000
C        6.846653000      3.813936000      1.204121000
H        7.537365000      4.655493000      1.345368000
H        6.566588000      3.433396000      2.193415000
H        7.391707000      3.018819000      0.684645000
C        4.927031000      5.410805000      1.191588000
H        5.634438000      6.240072000      1.309955000
H        4.045536000      5.799127000      0.668104000
H        4.616280000      5.094947000      2.194235000
C        6.036252000      4.811829000     -0.964845000
H        6.719528000      5.662301000     -0.841582000
H        6.554607000      4.050997000     -1.557994000
H        5.170022000      5.152030000     -1.544455000
C       -3.982817000     -1.013090000     -2.794945000
H       -4.338329000     -1.925563000     -3.292231000
H       -4.079653000     -0.184900000     -3.508978000
H       -2.927290000     -1.143368000     -2.550633000
C       -4.703842000     -1.939360000     -0.555155000
H       -5.046738000     -2.858314000     -1.049733000
H       -3.669750000     -2.077808000     -0.234034000
H       -5.329917000     -1.781337000      0.332029000
C       -6.295840000     -0.636404000     -1.956369000
H       -6.597416000     -1.578602000     -2.429118000
H       -6.964900000     -0.465858000     -1.104913000
H       -6.460739000      0.164028000     -2.687168000
C       -7.090007000      3.834303000     -0.546914000
H       -7.716072000      4.725308000     -0.419607000
H       -6.997323000      3.645905000     -1.622755000
H       -7.623712000      2.988949000     -0.097742000
C       -5.070234000      5.303176000     -0.546335000
H       -5.718940000      6.182509000     -0.442343000
H       -4.104300000      5.547225000     -0.091100000
H       -4.901442000      5.129940000     -1.615715000
C       -5.957372000      4.358467000      1.616272000
H       -6.617994000      5.226406000      1.739950000
H       -6.425921000      3.500434000      2.112141000
H       -5.020842000      4.575659000      2.141326000
C        0.799208000     -2.649763000      3.545013000
H        0.899867000     -3.732699000      3.679152000
H        1.790978000     -2.186068000      3.509583000
Si      -0.047739000     -1.963880000      5.158556000
C       -0.083723000     -0.077055000      5.066942000
H       -0.667684000      0.269467000      4.207370000
H       -0.536622000      0.343699000      5.972614000
H        0.927169000      0.335520000      4.972954000
C       -1.800846000     -2.663118000      5.315419000
H       -2.449264000     -2.327446000      4.497969000
H       -1.801797000     -3.759381000      5.320913000
H       -2.257214000     -2.328998000      6.254965000
C        1.031709000     -2.556624000      6.596982000
H        2.061409000     -2.194633000      6.498507000
H        0.637873000     -2.186123000      7.550908000
H        1.062346000     -3.650912000      6.651986000
O        1.724913000     -3.866653000     -1.822195000
C        0.028471000     -4.437927000     -2.984975000
H       -0.117572000     -4.201284000     -4.041993000
H       -0.854903000     -4.935086000     -2.589833000
C        1.461751000     -6.346464000     -1.821730000
H        0.781785000     -6.328770000     -0.965447000
H        1.194351000     -7.196624000     -2.460995000
H        2.479456000     -6.508550000     -1.449991000
H        2.082556000     -5.099925000     -3.468787000
134
ts[11b-12b]_syn, E = -3013.29553387 a.u., Imaginary frequency = i190.63
Y        0.109643000      0.406397000     -0.778143000
N        0.443570000     -1.808755000      0.577951000
C        0.729121000     -2.970949000     -0.292791000
C        0.067612000     -2.891203000     -1.662083000
O        0.397639000     -1.631529000     -2.270618000
C        0.171019000     -1.639986000     -3.684078000
H        0.423686000     -3.913893000      0.188677000
H        1.809987000     -3.009844000     -0.443314000
H       -1.020322000     -2.993076000     -1.613368000
H        0.469335000     -3.702050000     -2.286825000
H        0.817686000     -2.391436000     -4.155499000
H        0.411259000     -0.645619000     -4.054677000
H       -0.880055000     -1.864262000     -3.903669000
C       -0.778359000     -2.015068000      1.417763000
C       -2.062970000     -2.354881000      0.703250000
C       -2.622913000     -1.421283000     -0.211078000
O       -1.935857000     -0.319809000     -0.492254000
C       -2.719336000     -3.549461000      0.996601000
C       -3.953450000     -3.875346000      0.423054000
C       -4.502758000     -2.931457000     -0.456079000
C       -3.891496000     -1.714121000     -0.794677000
H       -2.248612000     -4.233211000      1.701125000
H       -5.461188000     -3.155584000     -0.903522000
C        1.585083000     -1.539843000      1.521588000
C        2.959490000     -1.477942000      0.903814000
C        3.239942000     -0.516873000     -0.099235000
O        2.269759000      0.293152000     -0.507852000
C        3.951855000     -2.355509000      1.357171000
C        5.250942000     -2.319935000      0.852544000
C        5.511706000     -1.357632000     -0.138995000
C        4.565721000     -0.456356000     -0.634808000
H        3.680265000     -3.074675000      2.124932000
H        6.516058000     -1.316002000     -0.543936000
H       -0.906666000     -1.085023000      1.982392000
H       -0.563752000     -2.812021000      2.150005000
H        1.586728000     -2.316151000      2.304700000
H        1.340697000     -0.589921000      2.014112000
C       -4.570462000     -0.735780000     -1.777976000
C       -4.644711000     -5.205920000      0.774193000
C        4.944947000      0.575784000     -1.717579000
C        6.369785000     -3.266795000      1.323412000
C        0.985953000      3.445540000      0.958487000
C        0.538273000      3.847518000     -0.479398000
O        0.348397000      2.695772000     -1.249744000
C       -0.069195000      2.661084000      1.695925000
O       -0.253861000      1.456551000      1.374435000
H       -0.411284000      4.408865000     -0.397849000
H        1.286468000      4.336218000      1.510984000
H        1.859677000      2.792329000      0.854836000
C        1.612623000      4.779706000     -1.063496000
H        1.326087000      5.148300000     -2.052041000
H        1.768117000      5.654150000     -0.419370000
H        2.561168000      4.242086000     -1.164282000
C       -4.918221000     -5.265427000      2.296345000
H       -5.401905000     -6.212929000      2.567185000
H       -3.993034000     -5.186056000      2.877266000
H       -5.577200000     -4.445898000      2.605824000
C       -3.728853000     -6.389304000      0.378663000
H       -4.200564000     -7.347354000      0.633020000
H       -3.530089000     -6.384175000     -0.699603000
H       -2.764242000     -6.346070000      0.896098000
C       -5.989754000     -5.384077000      0.043538000
H       -6.438987000     -6.344087000      0.324122000
H       -6.704170000     -4.595494000      0.306269000
H       -5.865847000     -5.382237000     -1.045505000
C        5.886197000     -4.247358000      2.408970000
H        6.711830000     -4.900756000      2.714540000
H        5.532031000     -3.721356000      3.303191000
H        5.074138000     -4.888456000      2.046295000
C        6.888646000     -4.099242000      0.126597000
H        7.694675000     -4.773594000      0.443836000
H        6.084010000     -4.708861000     -0.301306000
H        7.282873000     -3.461963000     -0.672138000
C        7.538702000     -2.441953000      1.913857000
H        8.349693000     -3.102050000      2.247994000
H        7.957131000     -1.746774000      1.178221000
H        7.203035000     -1.852474000      2.775062000
C       -4.750350000      0.653083000     -1.118400000
H       -5.237302000      1.342240000     -1.820967000
H       -5.385331000      0.576550000     -0.226666000
H       -3.788608000      1.078481000     -0.829411000
C       -5.970181000     -1.215822000     -2.215658000
H       -6.410289000     -0.472655000     -2.890969000
H       -5.934664000     -2.168265000     -2.757684000
H       -6.651166000     -1.331190000     -1.364005000
C       -3.710600000     -0.591152000     -3.056821000
H       -4.201437000      0.087760000     -3.767451000
H       -2.722988000     -0.187144000     -2.830795000
H       -3.593908000     -1.564232000     -3.552502000
C        6.426948000      0.481527000     -2.135009000
H        6.636246000      1.240786000     -2.897849000
H        7.105038000      0.665818000     -1.293481000
H        6.674197000     -0.495253000     -2.567200000
C        4.709366000      2.006687000     -1.177069000
H        4.960863000      2.750537000     -1.945282000
H        3.665956000      2.139766000     -0.887357000
H        5.344584000      2.197336000     -0.302844000
C        4.093383000      0.352201000     -2.990852000
H        4.360214000      1.089185000     -3.760396000
H        4.275203000     -0.647557000     -3.405066000
H        3.028760000      0.448520000     -2.772972000
N       -0.820099000      3.203528000      2.692000000
Si      -0.897777000      4.945776000      3.202219000
Si      -1.905331000      2.007381000      3.572488000
H       -0.098165000      5.740809000      2.224103000
C       -0.148988000      5.140500000      4.920835000
C       -2.680104000      5.552336000      3.104613000
H       -2.500289000      2.898456000      4.624021000
C       -0.865421000      0.726201000      4.481800000
C       -3.290600000      1.345445000      2.496788000
H       -0.704266000      4.569163000      5.671896000
H       -0.166746000      6.195903000      5.218297000
H        0.893472000      4.804045000      4.935493000
H       -3.101166000      5.357161000      2.112163000
H       -2.696989000      6.636898000      3.268127000
H       -3.328370000      5.087325000      3.852805000
H       -0.303502000      0.087450000      3.797300000
H       -1.519740000      0.090050000      5.090227000
H       -0.157540000      1.220417000      5.156433000
H       -3.884212000      2.171295000      2.088957000
H       -3.959110000      0.721592000      3.103195000
H       -2.911977000      0.751007000      1.661829000
O       -0.503698000      1.200184000     -2.887201000
C       -0.647845000      2.445345000     -2.865101000
C       -1.621073000      4.094042000     -3.620105000
O       -1.861291000      3.061615000     -2.595400000
C       -0.234547000      3.479913000     -3.911207000
H       -0.109141000      3.038066000     -4.903205000
H        0.629842000      4.092256000     -3.663438000
C       -1.729372000      5.505254000     -3.084027000
H       -1.013145000      5.687045000     -2.277805000
H       -1.536931000      6.225153000     -3.888821000
H       -2.738303000      5.689462000     -2.698709000
H       -2.337911000      3.933674000     -4.432370000
124
ts[11c-12c]_syn, E = -2412.44821067 a.u., Imaginary frequency = i193.02
Y       -0.106941000     -0.822609000     -0.246297000
N       -0.298266000      1.709204000      0.346823000
C       -0.410367000      2.555459000     -0.862632000
C       -1.121344000      1.880939000     -2.028682000
O       -0.500684000      0.608306000     -2.279856000
C       -0.800118000      0.099249000     -3.584558000
H       -0.925529000      3.503586000     -0.638848000
H        0.606069000      2.796109000     -1.183084000
H       -2.189510000      1.730688000     -1.846333000
H       -1.001556000      2.513960000     -2.919374000
H       -0.417288000      0.790420000     -4.346246000
H       -0.305303000     -0.866489000     -3.668430000
H       -1.883639000     -0.023283000     -3.709672000
C       -1.467662000      1.868360000      1.270357000
C       -2.846076000      1.640271000      0.700479000
C       -3.190440000      0.363707000      0.180953000
O       -2.244557000     -0.565880000      0.091260000
C       -3.792461000      2.662626000      0.758734000
C       -5.111727000      2.477581000      0.329474000
C       -5.440060000      1.202349000     -0.150931000
C       -4.533797000      0.134624000     -0.236940000
H       -3.482760000      3.625023000      1.162566000
H       -6.456481000      1.028333000     -0.475907000
C        0.927386000      2.078645000      1.139449000
C        2.242404000      2.097475000      0.398213000
C        2.726156000      0.919287000     -0.225692000
O        1.963082000     -0.165785000     -0.241453000
C        3.003863000      3.273157000      0.396835000
C        4.266677000      3.331746000     -0.191238000
C        4.740472000      2.144882000     -0.778642000
C        4.028126000      0.943364000     -0.818713000
H        2.582418000      4.150097000      0.880490000
H        5.724488000      2.168627000     -1.231768000
H       -1.287932000      1.167453000      2.096370000
H       -1.432082000      2.884129000      1.698771000
H        0.764765000      3.073455000      1.586725000
H        0.966774000      1.358756000      1.964289000
C       -4.982415000     -1.247129000     -0.759066000
C       -6.124522000      3.634817000      0.410949000
C        4.626628000     -0.317035000     -1.478348000
C        5.132215000      4.604516000     -0.215516000
O       -0.330314000     -3.141916000      0.163579000
C       -0.326304000     -4.008002000      1.262221000
H        0.652017000     -4.515417000      1.334686000
C       -1.440171000     -5.065701000      1.186490000
H       -2.410859000     -4.573086000      1.064108000
H       -1.466674000     -5.678165000      2.096283000
C       -0.539830000     -3.214809000      2.590605000
H       -0.479674000     -3.900696000      3.439747000
H       -1.536645000     -2.761252000      2.557372000
C        1.333285000     -5.298834000     -1.863448000
C        0.445923000     -3.469269000     -1.548707000
O        0.300150000     -2.297777000     -1.979444000
H       -1.295093000     -5.742545000      0.340972000
H        1.198164000      0.176224000      4.550885000
C        2.093881000     -0.370388000      4.860486000
H        2.901173000      0.355718000      5.006158000
H        1.895073000     -0.862196000      5.819203000
C        2.505079000     -1.389856000      3.805312000
O        1.410830000     -2.365692000      3.640225000
H        2.647701000     -0.903843000      2.837648000
C        3.729480000     -2.208794000      4.184046000
H        4.592037000     -1.544477000      4.302343000
H        3.569856000     -2.740568000      5.128462000
H        3.964990000     -2.939852000      3.404594000
C        0.457944000     -2.110218000      2.758259000
O        0.412110000     -1.059380000      2.110126000
C        4.704407000     -1.467423000     -0.444323000
H        5.119204000     -2.369757000     -0.912343000
H        5.361058000     -1.189241000      0.390504000
H        3.715417000     -1.707311000     -0.050514000
C        6.056113000     -0.081589000     -2.009085000
H        6.435273000     -1.012157000     -2.447688000
H        6.085765000      0.685163000     -2.792364000
H        6.750123000      0.214414000     -1.213344000
C        3.755278000     -0.753653000     -2.681340000
H        4.196213000     -1.635690000     -3.165206000
H        2.741511000     -1.006345000     -2.369415000
H        3.704893000      0.048822000     -3.428522000
C        6.464837000      4.345779000      0.527633000
H        7.099500000      5.241349000      0.510288000
H        6.281034000      4.079093000      1.575072000
H        7.030818000      3.527055000      0.070746000
C        4.433728000      5.798620000      0.463601000
H        5.079848000      6.683263000      0.418101000
H        3.489584000      6.052913000     -0.032229000
H        4.221030000      5.599329000      1.520399000
C        5.437172000      5.002276000     -1.679801000
H        6.056898000      5.907717000     -1.714739000
H        5.974241000      4.210346000     -2.212467000
H        4.510246000      5.203263000     -2.229760000
C       -4.205485000     -1.611062000     -2.047421000
H       -4.526145000     -2.592610000     -2.421951000
H       -4.401169000     -0.873044000     -2.836194000
H       -3.131021000     -1.648008000     -1.860455000
C       -4.723994000     -2.323179000      0.324148000
H       -5.023544000     -3.313448000     -0.044873000
H       -3.666685000     -2.353593000      0.594343000
H       -5.310489000     -2.109086000      1.226391000
C       -6.485683000     -1.292210000     -1.102833000
H       -6.747102000     -2.299774000     -1.447280000
H       -7.114850000     -1.067797000     -0.233676000
H       -6.748780000     -0.593263000     -1.905567000
C       -7.517413000      3.237880000     -0.114813000
H       -8.199349000      4.093246000     -0.041245000
H       -7.484597000      2.930753000     -1.166585000
H       -7.953597000      2.417266000      0.466195000
C       -5.619845000      4.829082000     -0.434249000
H       -6.324450000      5.668965000     -0.378959000
H       -4.645576000      5.189794000     -0.086660000
H       -5.513885000      4.543346000     -1.487487000
C       -6.281796000      4.086918000      1.882746000
H       -6.993569000      4.919136000      1.958379000
H       -6.652060000      3.264215000      2.505338000
H       -5.329991000      4.423237000      2.307994000
O        1.686714000     -4.008521000     -1.242091000
C       -0.090881000     -4.770602000     -2.144693000
H       -0.360846000     -4.663967000     -3.198448000
H       -0.901224000     -5.248819000     -1.598796000
C        1.544498000     -6.483893000     -0.946675000
H        0.951056000     -6.400134000     -0.032054000
H        1.259119000     -7.408606000     -1.462714000
H        2.600586000     -6.564146000     -0.666710000
H        1.931926000     -5.405874000     -2.774307000
129
ts[12a-13a]_syn, E = -2667.22829505 a.u., Imaginary frequency = i202.45
Y        0.050328000     -0.592131000     -0.757169000
N        0.227568000      1.617241000      0.576990000
C        0.374345000      2.785249000     -0.324679000
C       -0.274496000      2.601494000     -1.692754000
O        0.191118000      1.372453000     -2.281362000
C       -0.110926000      1.285276000     -3.679439000
H       -0.042891000      3.695134000      0.133543000
H        1.443189000      2.948646000     -0.476678000
H       -1.366325000      2.581499000     -1.641149000
H        0.034090000      3.437331000     -2.336795000
H        0.410394000      2.086677000     -4.217996000
H        0.235901000      0.311944000     -4.024385000
H       -1.191645000      1.363450000     -3.844635000
C       -0.982583000      1.713364000      1.456434000
C       -2.302360000      1.993331000      0.786099000
C       -2.808768000      1.072493000     -0.171305000
O       -2.043469000      0.055011000     -0.540905000
C       -3.038177000      3.116093000      1.162014000
C       -4.307050000      3.379594000      0.635013000
C       -4.807028000      2.445143000     -0.282555000
C       -4.114912000      1.299150000     -0.703355000
H       -2.601658000      3.792855000      1.894736000
H       -5.791867000      2.618112000     -0.694013000
C        1.414639000      1.474785000      1.491945000
C        2.770806000      1.536493000      0.839960000
C        3.107992000      0.596499000     -0.164445000
O        2.195939000     -0.289711000     -0.546938000
C        3.691208000      2.502497000      1.263911000
C        4.976808000      2.574899000      0.729882000
C        5.300780000      1.622839000     -0.253105000
C        4.426848000      0.636963000     -0.718740000
H        3.374348000      3.202760000      2.031772000
H        6.298287000      1.658697000     -0.675253000
H       -1.031413000      0.758706000      1.997490000
H       -0.799995000      2.499009000      2.208340000
H        1.358997000      2.258992000      2.264295000
H        1.274735000      0.514355000      2.007383000
C       -4.758592000      0.310871000     -1.698986000
C       -5.085208000      4.633554000      1.074795000
C        4.880027000     -0.389145000     -1.777202000
C        6.018046000      3.622942000      1.163119000
O       -1.790567000     -3.152897000     -1.626564000
C       -1.876629000     -4.221358000     -0.666759000
H       -0.967249000     -4.824866000     -0.701188000
C       -3.092025000     -5.068803000     -1.035393000
H       -4.005132000     -4.465478000     -1.004923000
H       -3.203080000     -5.910643000     -0.342868000
C       -2.038764000     -3.597822000      0.747942000
H       -2.431124000     -4.378091000      1.410893000
H       -2.777917000     -2.794895000      0.674197000
C        1.437681000     -3.604755000     -1.922907000
C       -0.625204000     -2.857822000     -2.285345000
O       -0.575179000     -1.679612000     -2.750379000
H       -2.979242000     -5.465464000     -2.049324000
C       -0.771006000     -3.034202000      1.375935000
O       -0.472724000     -1.838042000      1.243708000
C        4.777560000     -1.814066000     -1.181331000
H        5.054529000     -2.565325000     -1.933463000
H        5.463464000     -1.921884000     -0.331646000
H        3.763511000     -2.017954000     -0.833141000
C        6.341977000     -0.180652000     -2.223108000
H        6.604512000     -0.942907000     -2.966400000
H        6.495905000      0.799639000     -2.689403000
H        7.046911000     -0.278859000     -1.389393000
C        3.997451000     -0.276374000     -3.043724000
H        4.305475000     -1.019938000     -3.791285000
H        2.945129000     -0.436076000     -2.805031000
H        4.101152000      0.717487000     -3.497130000
C        7.264516000      2.913899000      1.745111000
H        8.020037000      3.649344000      2.050680000
H        6.997525000      2.314238000      2.623095000
H        7.728609000      2.243875000      1.013712000
C        5.470461000      4.579417000      2.239853000
H        6.241030000      5.308824000      2.515620000
H        4.598440000      5.138705000      1.881233000
H        5.180536000      4.043861000      3.151346000
C        6.442915000      4.473702000     -0.057883000
H        7.195539000      5.218254000      0.232199000
H        6.874624000      3.856338000     -0.852838000
H        5.582464000      5.006079000     -0.480036000
C       -3.915749000      0.218165000     -2.993563000
H       -4.392557000     -0.466359000     -3.708036000
H       -3.842813000      1.202581000     -3.474851000
H       -2.911599000     -0.153602000     -2.785786000
C       -4.852352000     -1.090701000     -1.048921000
H       -5.313784000     -1.802665000     -1.746638000
H       -3.857529000     -1.454823000     -0.789935000
H       -5.469730000     -1.055525000     -0.142183000
C       -6.187474000      0.724533000     -2.107380000
H       -6.595594000     -0.023736000     -2.797010000
H       -6.863932000      0.782108000     -1.246438000
H       -6.208696000      1.691365000     -2.624225000
C       -6.459727000      4.746265000      0.387494000
H       -6.972650000      5.652461000      0.730856000
H       -6.366533000      4.811334000     -0.702702000
H       -7.104283000      3.891810000      0.623593000
C       -4.270529000      5.901231000      0.721291000
H       -4.802657000      6.807204000      1.039308000
H       -3.290661000      5.901892000      1.211079000
H       -4.103369000      5.967093000     -0.360309000
C       -5.319041000      4.593283000      2.604218000
H       -5.864307000      5.485991000      2.937156000
H       -5.905524000      3.710989000      2.885659000
H       -4.374512000      4.554943000      3.157651000
C        0.273442000     -3.944970000     -2.873226000
H        0.443042000     -3.786504000     -3.942572000
H       -0.116217000     -4.956310000     -2.715535000
O        0.675400000     -2.909239000     -0.926598000
C        2.205567000     -4.781955000     -1.341163000
H        2.750005000     -5.320129000     -2.127449000
H        2.932854000     -4.431349000     -0.601493000
H        1.526062000     -5.487895000     -0.847346000
H        2.145482000     -2.921679000     -2.412361000
C        0.053434000     -3.920177000      2.234874000
H       -0.111255000     -4.978013000      2.002468000
H        1.109634000     -3.671997000      2.086550000
Si      -0.285116000     -3.675454000      4.134892000
C        0.818276000     -4.928838000      5.028097000
H        0.701070000     -4.838106000      6.114585000
H        0.564738000     -5.958569000      4.750927000
H        1.876315000     -4.766742000      4.792721000
C       -2.110769000     -4.024348000      4.506453000
H       -2.773202000     -3.311041000      4.002269000
H       -2.401293000     -5.035210000      4.196463000
H       -2.300967000     -3.943454000      5.583309000
C        0.171931000     -1.904701000      4.606253000
H        1.225269000     -1.698440000      4.384668000
H       -0.433941000     -1.181220000      4.050723000
H        0.011033000     -1.733763000      5.677275000
134
ts[12b-13b]_syn, E = -3013.30315735 a.u., Imaginary frequency = i195.62
Y        0.022106000      0.327998000     -0.779360000
N       -0.010676000     -1.825610000      0.679325000
C       -0.015985000     -3.061652000     -0.140818000
C        0.619551000     -2.895897000     -1.516916000
O        0.035227000     -1.756315000     -2.172673000
C        0.287034000     -1.746655000     -3.583092000
H        0.496330000     -3.884469000      0.380126000
H       -1.057811000     -3.354658000     -0.285047000
H        1.703894000     -2.765012000     -1.468952000
H        0.398642000     -3.794949000     -2.109917000
H       -0.168429000     -2.633135000     -4.042504000
H       -0.162889000     -0.840215000     -3.985022000
H        1.365001000     -1.733697000     -3.781779000
C        1.176965000     -1.745109000      1.591969000
C        2.529303000     -1.967238000      0.967088000
C        2.983294000     -1.083054000     -0.049747000
O        2.158709000     -0.139300000     -0.485936000
C        3.335592000     -3.005666000      1.431132000
C        4.625244000     -3.220023000      0.933806000
C        5.065188000     -2.331609000     -0.057073000
C        4.301378000     -1.271147000     -0.568679000
H        2.937244000     -3.654256000      2.209615000
H        6.060388000     -2.471631000     -0.455436000
C       -1.234818000     -1.748484000      1.550034000
C       -2.555794000     -1.957354000      0.857000000
C       -2.937629000     -1.086292000     -0.192342000
O       -2.102121000     -0.120829000     -0.560509000
C       -3.399215000     -2.991621000      1.280621000
C       -4.647632000     -3.204372000      0.697588000
C       -5.013253000     -2.325809000     -0.338041000
C       -4.215926000     -1.277918000     -0.806527000
H       -3.051234000     -3.631327000      2.087026000
H       -5.981504000     -2.474275000     -0.801872000
H        1.132987000     -0.749641000      2.053337000
H        1.040933000     -2.482283000      2.400616000
H       -1.138590000     -2.489284000      2.360792000
H       -1.198597000     -0.757879000      2.022098000
C        4.883952000     -0.338300000     -1.652500000
C        5.485443000     -4.376946000      1.474823000
C       -4.708149000     -0.351816000     -1.937488000
C       -5.608059000     -4.325775000      1.132984000
O        1.690671000      2.843525000     -1.855163000
C        1.720035000      3.962720000     -0.946826000
H        0.781296000      4.514075000     -1.014452000
C        2.892893000      4.849166000     -1.357919000
H        3.835342000      4.295707000     -1.291045000
H        2.955607000      5.731496000     -0.711590000
C        1.916087000      3.410861000      0.493090000
H        2.418043000      4.177858000      1.088223000
H        2.588605000      2.551758000      0.422760000
C       -1.547793000      3.128464000     -2.244887000
C        0.548870000      2.457026000     -2.506833000
O        0.555913000      1.244318000     -2.880913000
H        2.767191000      5.184088000     -2.392436000
C        0.678440000      2.925956000      1.241573000
O        0.334511000      1.719454000      1.161150000
C       -4.777679000      1.105078000     -1.419146000
H       -5.094874000      1.782076000     -2.223962000
H       -5.508428000      1.186761000     -0.604734000
H       -3.806242000      1.431849000     -1.045111000
C       -6.115799000     -0.726336000     -2.445002000
H       -6.410334000     -0.029028000     -3.238299000
H       -6.148090000     -1.737274000     -2.868124000
H       -6.871709000     -0.661211000     -1.653809000
C       -3.749638000     -0.435787000     -3.150177000
H       -4.091553000      0.231380000     -3.953055000
H       -2.734427000     -0.151255000     -2.870142000
H       -3.724114000     -1.457082000     -3.550425000
C       -6.934266000     -3.710030000      1.639854000
H       -7.634967000     -4.497572000      1.946377000
H       -6.755949000     -3.057980000      2.502903000
H       -7.424696000     -3.110425000      0.865712000
C       -5.020935000     -5.188287000      2.267006000
H       -5.733178000     -5.974653000      2.543246000
H       -4.088306000     -5.678288000      1.963745000
H       -4.818213000     -4.595242000      3.166325000
C       -5.906902000     -5.256012000     -0.067173000
H       -6.600231000     -6.054884000      0.225682000
H       -6.361261000     -4.710062000     -0.900655000
H       -4.986593000     -5.722748000     -0.437640000
C        4.024657000     -0.398596000     -2.938254000
H        4.463646000      0.239179000     -3.717297000
H        3.991202000     -1.424331000     -3.329117000
H        3.006736000     -0.053809000     -2.751686000
C        4.912786000      1.115240000     -1.124645000
H        5.339910000      1.787129000     -1.881379000
H        3.902030000      1.452225000     -0.894720000
H        5.530106000      1.186425000     -0.220081000
C        6.327751000     -0.713180000     -2.046813000
H        6.686795000     -0.008505000     -2.806110000
H        7.017662000     -0.660033000     -1.196421000
H        6.392284000     -1.719301000     -2.478040000
C        6.881434000     -4.427076000      0.824429000
H        7.455970000     -5.261776000      1.243169000
H        6.821571000     -4.577670000     -0.259563000
H        7.449619000     -3.508216000      1.009390000
C        4.779697000     -5.725613000      1.194850000
H        5.371086000     -6.563154000      1.587240000
H        3.790178000     -5.768325000      1.662980000
H        4.646623000     -5.878957000      0.117400000
C        5.677563000     -4.214848000      3.001978000
H        6.285787000     -5.034831000      3.405385000
H        6.182616000     -3.269856000      3.233274000
H        4.720066000     -4.218798000      3.534031000
C       -0.378745000      3.457838000     -3.192360000
H       -0.513417000      3.221662000     -4.252393000
H       -0.037121000      4.493557000     -3.091515000
O       -0.773459000      2.557959000     -1.181916000
C       -2.393798000      4.302335000     -1.775792000
H       -2.949265000      4.743840000     -2.613141000
H       -3.117008000      3.970369000     -1.023593000
H       -1.764660000      5.082913000     -1.329623000
H       -2.204215000      2.370587000     -2.695001000
N       -0.004606000      3.750546000      2.077905000
Si       0.201036000      5.543163000      2.264660000
Si      -1.281362000      2.909183000      3.098550000
H        1.077293000      6.001892000      1.145403000
C        1.036833000      5.927686000      3.909775000
C       -1.463962000      6.405313000      2.074097000
H       -1.684323000      4.039543000      4.001927000
C       -0.513929000      1.587853000      4.201296000
C       -2.788700000      2.374151000      2.117705000
H        2.013991000      5.437712000      3.982202000
H        0.425574000      5.596724000      4.756004000
H        1.193200000      7.008619000      4.008280000
H       -1.953804000      6.101125000      1.142856000
H       -1.299924000      7.489045000      2.029248000
H       -2.144202000      6.200769000      2.905786000
H        0.391049000      1.967941000      4.688289000
H       -0.253673000      0.686240000      3.642836000
H       -1.229104000      1.317620000      4.987769000
H       -2.562283000      1.591024000      1.389519000
H       -3.211152000      3.229081000      1.578895000
H       -3.554616000      2.002792000      2.810527000
124
ts[12c-13c]_syn, E = -2412.45562392 a.u., Imaginary frequency = i198.90
Y       -0.022509000     -0.791962000     -0.385523000
N       -0.001113000      1.619968000      0.549736000
C        0.010490000      2.619647000     -0.545129000
C       -0.697271000      2.161374000     -1.816173000
O       -0.175673000      0.880245000     -2.216330000
C       -0.533218000      0.534758000     -3.560568000
H       -0.444030000      3.568949000     -0.221462000
H        1.055100000      2.818136000     -0.793377000
H       -1.780559000      2.082030000     -1.690749000
H       -0.485176000      2.889933000     -2.611578000
H       -0.076756000      1.249943000     -4.256295000
H       -0.153573000     -0.469191000     -3.746208000
H       -1.622738000      0.537829000     -3.681392000
C       -1.179867000      1.775974000      1.463276000
C       -2.544745000      1.801210000      0.826677000
C       -2.997383000      0.665765000      0.101242000
O       -2.154108000     -0.339809000     -0.095948000
C       -3.366446000      2.912975000      1.007312000
C       -4.670197000      2.958658000      0.502131000
C       -5.113413000      1.817872000     -0.181444000
C       -4.335531000      0.669866000     -0.396574000
H       -2.970116000      3.758264000      1.567676000
H       -6.122178000      1.820527000     -0.570047000
C        1.227744000      1.731404000      1.412564000
C        2.549045000      1.798197000      0.692422000
C        2.933901000      0.740742000     -0.167730000
O        2.093441000     -0.270488000     -0.358027000
C        3.395659000      2.890403000      0.917120000
C        4.650784000      2.981686000      0.317482000
C        5.020568000      1.918764000     -0.525616000
C        4.220357000      0.804386000     -0.791271000
H        3.045887000      3.674916000      1.582210000
H        5.993190000      1.970140000     -1.000650000
H       -1.112833000      0.944491000      2.177450000
H       -1.045661000      2.706458000      2.039412000
H        1.130665000      2.624787000      2.050623000
H        1.193602000      0.861428000      2.083460000
C       -4.922750000     -0.549309000     -1.139932000
C       -5.545726000      4.206918000      0.719066000
C        4.719252000     -0.329240000     -1.710228000
C        5.610575000      4.165432000      0.536203000
O       -1.630778000     -3.617655000     -0.678944000
C       -1.559680000     -4.505202000      0.451880000
H       -0.601511000     -5.028412000      0.458140000
C       -2.710056000     -5.500495000      0.325809000
H       -3.672348000     -4.978233000      0.317394000
H       -2.701391000     -6.210705000      1.159900000
C       -1.695492000     -3.663928000      1.748727000
H       -1.942759000     -4.344117000      2.569737000
H       -2.515393000     -2.954216000      1.611338000
C        1.600858000     -3.836721000     -1.144594000
C       -0.533276000     -3.338553000     -1.454647000
O       -0.628294000     -2.256046000     -2.114026000
H       -2.618790000     -6.060989000     -0.609839000
H        0.665171000     -1.284339000      4.375282000
C        1.355363000     -2.099660000      4.608706000
H        2.301172000     -1.659925000      4.944163000
H        0.940822000     -2.691592000      5.432514000
C        1.604223000     -2.976135000      3.386588000
O        0.330098000     -3.577913000      2.957552000
H        1.966829000     -2.377138000      2.548535000
C        2.538089000     -4.145801000      3.657045000
H        3.521121000     -3.767596000      3.957486000
H        2.151519000     -4.778987000      4.463323000
H        2.664755000     -4.758148000      2.759701000
C       -0.464039000     -2.882629000      2.159807000
O       -0.240410000     -1.709185000      1.847426000
C        4.772379000     -1.651669000     -0.907606000
H        5.083347000     -2.481652000     -1.556425000
H        5.501359000     -1.572768000     -0.091219000
H        3.796324000     -1.884049000     -0.478621000
C        6.135878000     -0.070279000     -2.263053000
H        6.433435000     -0.910738000     -2.901347000
H        6.182050000      0.838591000     -2.874518000
H        6.881440000      0.015353000     -1.463939000
C        3.775425000     -0.483244000     -2.927651000
H        4.111473000     -1.308826000     -3.569656000
H        2.751042000     -0.683241000     -2.609725000
H        3.775521000      0.432426000     -3.532366000
C        6.944672000      3.655252000      1.132324000
H        7.643441000      4.487774000      1.285015000
H        6.778182000      3.168335000      2.100323000
H        7.432065000      2.928107000      0.474135000
C        5.030194000      5.215618000      1.502767000
H        5.746490000      6.034858000      1.635903000
H        4.098954000      5.650277000      1.120939000
H        4.827231000      4.789256000      2.492051000
C        5.892678000      4.864592000     -0.815192000
H        6.580577000      5.709051000     -0.678519000
H        6.345616000      4.179290000     -1.539479000
H        4.965051000      5.248884000     -1.255497000
C       -4.125443000     -0.831159000     -2.436048000
H       -4.569740000     -1.678067000     -2.976194000
H       -4.157312000      0.040720000     -3.103273000
H       -3.085351000     -1.077024000     -2.218061000
C       -4.863329000     -1.793456000     -0.221707000
H       -5.281370000     -2.667397000     -0.739356000
H       -3.830459000     -2.013165000      0.050601000
H       -5.448459000     -1.627732000      0.691748000
C       -6.398407000     -0.344416000     -1.541465000
H       -6.762104000     -1.247013000     -2.046492000
H       -7.043903000     -0.170585000     -0.672461000
H       -6.527344000      0.493732000     -2.236548000
C       -6.933388000      4.075160000      0.062631000
H       -7.512469000      4.990395000      0.233203000
H       -6.858482000      3.927037000     -1.020801000
H       -7.505484000      3.239640000      0.481864000
C       -4.848072000      5.446569000      0.109171000
H       -5.454912000      6.348110000      0.263578000
H       -3.867231000      5.625174000      0.563198000
H       -4.698615000      5.318386000     -0.969469000
C       -5.754260000      4.439362000      2.235006000
H       -6.370739000      5.330721000      2.409941000
H       -6.258007000      3.581245000      2.694844000
H       -4.802078000      4.584676000      2.756710000
C        0.420658000     -4.432419000     -1.934057000
H        0.505512000     -4.441847000     -3.024765000
H        0.141751000     -5.431440000     -1.582959000
O        0.824862000     -3.049744000     -0.225389000
C        2.512404000     -4.823988000     -0.433060000
H        3.059287000     -5.440498000     -1.157725000
H        3.246076000     -4.290419000      0.180233000
H        1.934711000     -5.489587000      0.220138000
H        2.206378000     -3.184424000     -1.788283000
129
ts[11a-12a]_iso, E = -2667.22690119 a.u., Imaginary frequency = i189.40
Y        0.033803000     -0.712108000     -0.638964000
N       -0.002769000      1.733149000      0.236330000
C        0.057674000      2.717250000     -0.867619000
C       -0.621401000      2.252905000     -2.150006000
O       -0.113432000      0.956726000     -2.509068000
C       -0.409488000      0.611060000     -3.868755000
H       -0.385681000      3.680581000     -0.567276000
H        1.113579000      2.891964000     -1.087349000
H       -1.709752000      2.197742000     -2.055386000
H       -0.372967000      2.963977000     -2.950882000
H        0.076599000      1.327485000     -4.543293000
H       -0.019225000     -0.391485000     -4.033524000
H       -1.493446000      0.621634000     -4.038002000
C       -1.229594000      1.889650000      1.081008000
C       -2.569077000      1.840944000      0.387141000
C       -2.974905000      0.656948000     -0.286429000
O       -2.107257000     -0.345050000     -0.398299000
C       -3.425585000      2.938023000      0.475326000
C       -4.711739000      2.921778000     -0.075637000
C       -5.105846000      1.734215000     -0.707723000
C       -4.292614000      0.597006000     -0.828520000
H       -3.070004000      3.823877000      0.998791000
H       -6.101186000      1.689512000     -1.128038000
C        1.179105000      1.883056000      1.157095000
C        2.546910000      1.877309000      0.518677000
C        2.987806000      0.747601000     -0.216340000
O        2.148204000     -0.259409000     -0.426067000
C        3.394399000      2.972753000      0.725308000
C        4.702079000      2.995426000      0.241997000
C        5.129131000      1.855554000     -0.461504000
C        4.331796000      0.734320000     -0.706110000
H        3.003954000      3.814909000      1.289904000
H        6.145470000      1.849168000     -0.837752000
H       -1.170878000      1.090632000      1.831454000
H       -1.153620000      2.846410000      1.624621000
H        1.062166000      2.822472000      1.722750000
H        1.093743000      1.060745000      1.875836000
C       -4.815047000     -0.681665000     -1.518301000
C       -5.621219000      4.158800000      0.042475000
C        4.888023000     -0.485187000     -1.469938000
C        5.662062000      4.180621000      0.452032000
O       -0.179039000     -3.020606000     -0.463607000
C       -0.577355000     -3.989369000      0.464040000
H        0.278290000     -4.645362000      0.716620000
C       -1.735583000     -4.857058000     -0.049051000
H       -2.615763000     -4.232393000     -0.234480000
H       -1.998943000     -5.630537000      0.683647000
C       -1.041027000     -3.277951000      1.774666000
H       -1.312451000     -4.036339000      2.516102000
H       -1.933665000     -2.693040000      1.522103000
C        1.885898000     -3.990173000     -1.930900000
C        1.178889000     -5.104473000     -2.726990000
O       -0.057790000     -4.300195000     -2.758765000
C        0.566733000     -3.230515000     -2.127160000
O        0.386806000     -2.041877000     -2.514238000
H        1.545376000     -5.195471000     -3.755230000
H        2.737780000     -3.507482000     -2.412600000
H        2.132297000     -4.241603000     -0.897919000
H       -1.465342000     -5.337601000     -0.990000000
C        1.002851000     -6.471692000     -2.100919000
H        0.252278000     -7.054121000     -2.646534000
H        1.952277000     -7.019353000     -2.141396000
H        0.692911000     -6.399482000     -1.053768000
C       -0.008860000     -2.328475000      2.330018000
O        0.229091000     -1.261649000      1.741654000
C        4.803751000     -1.743951000     -0.571647000
H        5.175950000     -2.624522000     -1.113191000
H        5.423421000     -1.616603000      0.324873000
H        3.775501000     -1.930200000     -0.256146000
C        6.367462000     -0.309886000     -1.870707000
H        6.708576000     -1.210267000     -2.395437000
H        6.515124000      0.539592000     -2.547858000
H        7.018136000     -0.170673000     -0.999414000
C        4.083571000     -0.709729000     -2.773885000
H        4.486433000     -1.572280000     -3.323340000
H        3.027232000     -0.888715000     -2.568012000
H        4.164085000      0.166582000     -3.429483000
C        6.907182000      3.711526000      1.242885000
H        7.606915000      4.543777000      1.393991000
H        6.620285000      3.324913000      2.227854000
H        7.445060000      2.915373000      0.717371000
C        5.005769000      5.330166000      1.240335000
H        5.722143000      6.150235000      1.367897000
H        4.129994000      5.733316000      0.718492000
H        4.689252000      5.008672000      2.239365000
C        6.113588000      4.738268000     -0.919053000
H        6.805417000      5.580276000     -0.786522000
H        6.625735000      3.977322000     -1.517505000
H        5.252778000      5.092854000     -1.498080000
C       -3.971443000     -1.001080000     -2.776230000
H       -4.346028000     -1.909967000     -3.265003000
H       -4.037321000     -0.180473000     -3.502582000
H       -2.922513000     -1.159720000     -2.521739000
C       -4.743109000     -1.871362000     -0.530197000
H       -5.092850000     -2.791941000     -1.016159000
H       -3.718333000     -2.024180000     -0.186604000
H       -5.382169000     -1.686891000      0.342584000
C       -6.283593000     -0.553047000     -1.972568000
H       -6.601874000     -1.495214000     -2.434009000
H       -6.959103000     -0.352338000     -1.132763000
H       -6.419298000      0.238829000     -2.718568000
C       -6.987330000      3.955018000     -0.640722000
H       -7.593238000      4.862541000     -0.534525000
H       -6.881437000      3.751204000     -1.712510000
H       -7.549265000      3.128667000     -0.190658000
C       -4.934218000      5.376058000     -0.622388000
H       -5.564906000      6.270615000     -0.539778000
H       -3.971121000      5.604664000     -0.153227000
H       -4.751079000      5.186688000     -1.686683000
C       -5.877646000      4.475757000      1.535430000
H       -6.517873000      5.361376000      1.639354000
H       -6.376054000      3.635090000      2.031916000
H       -4.944549000      4.674447000      2.073854000
C        0.702279000     -2.665440000      3.589763000
H        0.792048000     -3.750537000      3.715527000
H        1.697895000     -2.208528000      3.583603000
Si      -0.178104000     -1.989946000      5.189656000
C        0.873467000     -2.589398000      6.646099000
H        1.904028000     -2.224015000      6.571884000
H        0.458872000     -2.226785000      7.594237000
H        0.905971000     -3.683985000      6.694261000
C       -0.215460000     -0.102627000      5.107896000
H       -0.685084000      0.312290000      6.007699000
H        0.796089000      0.312459000      5.034201000
H       -0.785060000      0.247229000      4.240084000
C       -1.932503000     -2.692937000      5.308629000
H       -2.567421000     -2.350160000      4.483603000
H       -1.931752000     -3.789193000      5.303308000
H       -2.405257000     -2.368773000      6.243537000
134
ts[11b-12b]_iso, E = -3013.29709883 a.u., Imaginary frequency = i184.89
Y        0.112432000      0.349570000     -0.792826000
N        0.206955000     -1.879781000      0.540182000
C        0.288579000     -3.067898000     -0.338914000
C        1.013126000     -2.816459000     -1.655384000
O        0.449285000     -1.655257000     -2.288314000
C        0.790348000     -1.576037000     -3.678674000
H        0.778710000     -3.910466000      0.174855000
H       -0.735344000     -3.370348000     -0.570217000
H        2.089206000     -2.667701000     -1.525943000
H        0.855329000     -3.686613000     -2.308758000
H        0.380154000     -2.446385000     -4.206887000
H        0.352119000     -0.656756000     -4.061778000
H        1.880079000     -1.548975000     -3.803086000
C        1.371676000     -1.775655000      1.478146000
C        2.752163000     -1.803270000      0.870113000
C        3.151506000     -0.769647000     -0.020179000
O        2.254438000      0.142945000     -0.383926000
C        3.643601000     -2.810256000      1.238569000
C        4.959295000     -2.846866000      0.763402000
C        5.342313000     -1.806287000     -0.093647000
C        4.494896000     -0.763936000     -0.499292000
H        3.291789000     -3.579671000      1.923625000
H        6.357316000     -1.803784000     -0.466031000
C       -1.031281000     -1.929736000      1.394363000
C       -2.340337000     -2.141195000      0.674330000
C       -2.782032000     -1.198441000     -0.288377000
O       -1.998308000     -0.169091000     -0.592958000
C       -3.130985000     -3.246964000      1.011308000
C       -4.381601000     -3.461360000      0.433254000
C       -4.807263000     -2.509320000     -0.509775000
C       -4.064244000     -1.389695000     -0.894069000
H       -2.741423000     -3.940482000      1.751536000
H       -5.778325000     -2.658793000     -0.967353000
H        1.222942000     -0.839021000      2.030353000
H        1.297316000     -2.596265000      2.211121000
H       -0.908233000     -2.732439000      2.140547000
H       -1.043633000     -0.982927000      1.944328000
C        5.011328000      0.359460000     -1.423542000
C        5.912190000     -3.975187000      1.199951000
C       -4.612165000     -0.394906000     -1.938722000
C       -5.283789000     -4.659410000      0.779287000
O        0.276563000      2.634361000     -1.140560000
C        0.629347000      3.780672000     -0.421583000
H       -0.245165000      4.453423000     -0.335119000
C        1.785875000      4.548435000     -1.079276000
H        2.688718000      3.929047000     -1.088874000
H        2.003384000      5.478152000     -0.536843000
C        1.067094000      3.371601000      1.017207000
H        1.373411000      4.265850000      1.564480000
H        1.948242000      2.727020000      0.914531000
C       -1.770552000      3.212560000     -2.829295000
C       -1.062399000      4.148784000     -3.828228000
O        0.184607000      3.375019000     -3.671640000
C       -0.435394000      2.455515000     -2.834974000
O       -0.219303000      1.217921000     -2.938198000
H       -1.409663000      4.018918000     -4.858927000
H       -2.602819000      2.623035000     -3.217666000
H       -2.046043000      3.669278000     -1.877107000
H        1.541360000      4.792881000     -2.113743000
C       -0.914407000      5.618581000     -3.497196000
H       -0.160414000      6.086306000     -4.139841000
H       -1.869130000      6.131521000     -3.666036000
H       -0.623370000      5.769835000     -2.453161000
C        0.035404000      2.563237000      1.770888000
O       -0.223004000      1.402848000      1.367938000
C       -4.706029000      1.021432000     -1.320266000
H       -5.081598000      1.736934000     -2.064725000
H       -5.402156000      1.026103000     -0.472227000
H       -3.729732000      1.358473000     -0.967454000
C       -6.024827000     -0.770878000     -2.431511000
H       -6.364462000     -0.023350000     -3.158288000
H       -6.042410000     -1.745775000     -2.932507000
H       -6.755741000     -0.791754000     -1.614563000
C       -3.686101000     -0.366946000     -3.179247000
H       -4.078699000      0.334199000     -3.929293000
H       -2.671420000     -0.063803000     -2.917484000
H       -3.641000000     -1.359088000     -3.645843000
C       -6.626284000     -4.151363000      1.358147000
H       -7.286749000     -4.992992000      1.603956000
H       -6.460612000     -3.570263000      2.272943000
H       -7.156158000     -3.508139000      0.647481000
C       -4.639657000     -5.593043000      1.822349000
H       -5.313132000     -6.430833000      2.038247000
H       -3.693506000     -6.013807000      1.462268000
H       -4.443886000     -5.073980000      2.767856000
C       -5.563432000     -5.490286000     -0.496008000
H       -6.212214000     -6.345783000     -0.267287000
H       -6.059868000     -4.893376000     -1.268467000
H       -4.629766000     -5.875509000     -0.922420000
C        4.218616000      0.375426000     -2.752666000
H        4.591293000      1.172293000     -3.409757000
H        4.339787000     -0.578102000     -3.283075000
H        3.155286000      0.547012000     -2.578542000
C        4.857753000      1.725103000     -0.711586000
H        5.199335000      2.537785000     -1.366486000
H        3.813918000      1.903623000     -0.447316000
H        5.460582000      1.752963000      0.204873000
C        6.502821000      0.195230000     -1.782934000
H        6.813335000      1.030337000     -2.421836000
H        7.145877000      0.202985000     -0.895088000
H        6.695599000     -0.730631000     -2.337741000
C        7.301162000     -3.862424000      0.542581000
H        7.936457000     -4.692209000      0.874201000
H        7.238910000     -3.909085000     -0.550757000
H        7.807530000     -2.929648000      0.815743000
C        5.312871000     -5.347529000      0.809287000
H        5.975620000     -6.163611000      1.124827000
H        4.336533000     -5.513842000      1.277441000
H        5.178874000     -5.419853000     -0.276555000
C        6.104088000     -3.925147000      2.735047000
H        6.771543000     -4.729692000      3.070078000
H        6.543373000     -2.968420000      3.040705000
H        5.152296000     -4.038008000      3.265371000
N       -0.602295000      3.047019000      2.875500000
Si      -1.713437000      1.791009000      3.653255000
Si      -0.391050000      4.724902000      3.536238000
H       -0.880942000      0.567886000      3.847069000
C       -3.220195000      1.488410000      2.572928000
C       -2.237611000      2.361798000      5.377096000
H       -1.460874000      4.831065000      4.566350000
C       -0.736249000      6.067445000      2.252954000
C        1.283374000      4.924647000      4.384041000
H       -3.785940000      2.416872000      2.427838000
H       -3.885521000      0.764677000      3.059465000
H       -2.935838000      1.091166000      1.595391000
H       -1.388128000      2.639717000      6.009995000
H       -2.733949000      1.506650000      5.854429000
H       -2.947727000      3.193732000      5.365907000
H        0.053286000      6.186036000      1.505851000
H       -0.844118000      7.023762000      2.779839000
H       -1.678610000      5.869242000      1.730457000
H        2.127084000      4.876505000      3.688103000
H        1.424929000      4.145074000      5.140511000
H        1.322384000      5.896060000      4.891914000
124
ts[11c-12c]_iso, E = -2412.45201905 a.u., Imaginary frequency = i189.70
Y        0.094495000      0.813945000     -0.258420000
N        0.239987000     -1.708945000      0.340212000
C        0.326955000     -2.561414000     -0.867205000
C        1.057852000     -1.911242000     -2.034853000
O        0.482801000     -0.617319000     -2.285285000
C        0.831759000     -0.106087000     -3.579056000
H        0.813978000     -3.523700000     -0.640713000
H       -0.696066000     -2.773785000     -1.186475000
H        2.130963000     -1.799029000     -1.854407000
H        0.914639000     -2.539490000     -2.925589000
H        0.435771000     -0.773307000     -4.355208000
H        0.383549000      0.882065000     -3.661944000
H        1.921745000     -0.030268000     -3.677805000
C        1.413289000     -1.887123000      1.256421000
C        2.790217000     -1.676154000      0.676483000
C        3.154628000     -0.398822000      0.172444000
O        2.225299000      0.551455000      0.108545000
C        3.715525000     -2.719143000      0.706766000
C        5.032234000     -2.555144000      0.262115000
C        5.380847000     -1.279413000     -0.202552000
C        4.497135000     -0.191052000     -0.258966000
H        3.390637000     -3.680923000      1.099996000
H        6.396217000     -1.121396000     -0.538602000
C       -0.987729000     -2.047692000      1.142885000
C       -2.306416000     -2.047688000      0.407680000
C       -2.775554000     -0.864776000     -0.218482000
O       -1.998811000      0.212390000     -0.238064000
C       -3.083433000     -3.213033000      0.410652000
C       -4.347654000     -3.258365000     -0.175716000
C       -4.806747000     -2.067888000     -0.766256000
C       -4.078413000     -0.876153000     -0.809840000
H       -2.672275000     -4.093852000      0.895932000
H       -5.791303000     -2.080382000     -1.218688000
H        1.248352000     -1.186000000      2.084895000
H        1.365904000     -2.903859000      1.681237000
H       -0.842124000     -3.041508000      1.597825000
H       -1.009075000     -1.320200000      1.961925000
C        4.971094000      1.190009000     -0.759815000
C        6.021350000     -3.734410000      0.311319000
C       -4.662270000      0.388396000     -1.473644000
C       -5.228725000     -4.520503000     -0.195548000
O        0.126651000      3.099650000      0.181120000
C        0.372468000      4.001900000      1.223398000
H       -0.537826000      4.597304000      1.426609000
C        1.537165000      4.953203000      0.918441000
H        2.459890000      4.380061000      0.779197000
H        1.685312000      5.667163000      1.738725000
C        0.710575000      3.207595000      2.522639000
H        0.765970000      3.892691000      3.372869000
H        1.684173000      2.727235000      2.376683000
C       -1.876699000      4.109187000     -1.355109000
C       -1.177486000      5.336545000     -1.972744000
O        0.101307000      4.598422000     -1.992049000
C       -0.506298000      3.441613000     -1.525737000
O       -0.224981000      2.309452000     -2.006466000
H       -1.472259000      5.519635000     -3.011602000
H       -2.662079000      3.640668000     -1.950627000
H       -2.211437000      4.234102000     -0.324063000
H        1.347781000      5.506586000     -0.002383000
C       -1.121171000      6.635274000     -1.197385000
H       -0.367353000      7.307015000     -1.622451000
H       -2.093959000      7.138785000     -1.253197000
H       -0.881716000      6.467092000     -0.143008000
H       -0.835269000     -0.154765000      4.644268000
C       -1.678147000      0.398802000      5.068119000
H       -2.469315000     -0.318794000      5.311415000
H       -1.353942000      0.882662000      5.996114000
C       -2.206673000      1.430115000      4.078510000
O       -1.133638000      2.394087000      3.779374000
H       -2.476500000      0.950134000      3.134760000
C       -3.364980000      2.258140000      4.614437000
H       -4.214000000      1.602601000      4.835401000
H       -3.081689000      2.779301000      5.535362000
H       -3.688342000      3.000518000      3.878090000
C       -0.287300000      2.119917000      2.796326000
O       -0.335500000      1.069472000      2.149138000
C       -4.723578000      1.540894000     -0.440791000
H       -5.112979000      2.454122000     -0.911258000
H       -5.396168000      1.279551000      0.386103000
H       -3.733751000      1.748956000     -0.029876000
C       -6.095804000      0.173418000     -2.001583000
H       -6.462377000      1.108256000     -2.442137000
H       -6.137657000     -0.594634000     -2.782681000
H       -6.792255000     -0.110395000     -1.203846000
C       -3.787426000      0.805250000     -2.681065000
H       -4.207288000      1.699725000     -3.162473000
H       -2.761580000      1.020318000     -2.378845000
H       -3.765589000      0.005350000     -3.431748000
C       -6.558144000     -4.242548000      0.546266000
H       -7.203182000     -5.130660000      0.532650000
H       -6.371436000     -3.973437000      1.592536000
H       -7.114638000     -3.419434000      0.085612000
C       -4.544749000     -5.720347000      0.488091000
H       -5.201589000     -6.597143000      0.445848000
H       -3.603879000     -5.988001000     -0.006873000
H       -4.329695000     -5.519688000      1.544140000
C       -5.537884000     -4.919502000     -1.658647000
H       -6.168682000     -5.817272000     -1.690608000
H       -6.065148000     -4.123042000     -2.194434000
H       -4.613368000     -5.133919000     -2.207549000
C        4.181969000      1.605518000     -2.024672000
H        4.523424000      2.585568000     -2.383066000
H        4.343343000      0.880274000     -2.832994000
H        3.112146000      1.671240000     -1.821319000
C        4.760646000      2.243841000      0.354726000
H        5.066359000      3.237854000      0.002270000
H        3.711153000      2.285099000      0.652269000
H        5.364844000      1.997771000      1.236964000
C        6.468968000      1.206159000     -1.129292000
H        6.748080000      2.214532000     -1.456788000
H        7.108240000      0.948320000     -0.276872000
H        6.700639000      0.519181000     -1.951824000
C        7.415810000     -3.357493000     -0.224913000
H        8.080419000     -4.228067000     -0.174767000
H        7.376670000     -3.031318000     -1.270698000
H        7.876169000     -2.556428000      0.364613000
C        5.481497000     -4.903341000     -0.547519000
H        6.168678000     -5.758640000     -0.514326000
H        4.503828000     -5.249066000     -0.194206000
H        5.369567000     -4.598121000     -1.594680000
C        6.186724000     -4.214919000      1.773200000
H        6.882045000     -5.062638000      1.826155000
H        6.581225000     -3.410816000      2.405130000
H        5.233256000     -4.538998000      2.204252000
129
ts[12a-13a]_iso, E = -2667.2231159 a.u., Imaginary frequency = i192.59
Y       -0.021922000      0.449842000      0.560730000
N       -0.759551000     -2.029673000      0.316743000
C       -0.873677000     -2.485090000     -1.088601000
C       -0.004286000     -1.702095000     -2.063036000
O       -0.253272000     -0.297221000     -1.879537000
C        0.116585000      0.476011000     -3.020739000
H       -0.628832000     -3.554079000     -1.180049000
H       -1.915119000     -2.351659000     -1.389695000
H        1.063165000     -1.899962000     -1.932601000
H       -0.292232000     -1.982672000     -3.086169000
H       -0.462859000      0.150402000     -3.894465000
H       -0.107918000      1.516104000     -2.792438000
H        1.189007000      0.371505000     -3.231823000
C        0.253197000     -2.813049000      1.098625000
C        1.622139000     -2.967343000      0.484806000
C        2.418852000     -1.820469000      0.236661000
O        1.891266000     -0.615179000      0.422821000
C        2.112543000     -4.253067000      0.233216000
C        3.402146000     -4.468067000     -0.253483000
C        4.190837000     -3.323230000     -0.459040000
C        3.759658000     -2.013800000     -0.225240000
H        1.456756000     -5.094315000      0.438752000
H        5.202289000     -3.469250000     -0.820108000
C       -2.076868000     -2.180651000      1.023986000
C       -3.267795000     -1.512732000      0.381198000
C       -3.260693000     -0.113768000      0.162135000
O       -2.168950000      0.581412000      0.461176000
C       -4.395497000     -2.279745000      0.063567000
C       -5.551404000     -1.703818000     -0.462923000
C       -5.528214000     -0.310818000     -0.656512000
C       -4.434065000      0.508219000     -0.365281000
H       -4.349283000     -3.349546000      0.247421000
H       -6.421056000      0.154325000     -1.057434000
H        0.334489000     -2.311776000      2.072480000
H       -0.158808000     -3.818079000      1.287060000
H       -2.293306000     -3.256100000      1.137406000
H       -1.916363000     -1.785721000      2.032864000
O        1.724315000      2.405619000      3.166112000
C        2.395722000      3.413787000      2.394946000
H        3.404451000      3.367097000      2.817109000
C       -0.341049000      0.503203000      4.195745000
C        0.390408000      2.107906000      2.884634000
O       -0.065063000      2.511690000      1.754617000
C        4.714885000     -0.818780000     -0.421253000
C        4.146131000      0.164095000     -1.473534000
H        4.058427000     -0.330879000     -2.449622000
H        3.161483000      0.532628000     -1.183280000
H        4.823874000      1.020603000     -1.597297000
C        6.113458000     -1.244702000     -0.912686000
H        6.745614000     -0.354790000     -1.018264000
H        6.612215000     -1.918536000     -0.206885000
H        6.074931000     -1.738938000     -1.890668000
C        4.905035000     -0.102880000      0.938906000
H        5.515390000      0.802656000      0.816407000
H        3.944294000      0.170713000      1.379444000
H        5.423313000     -0.761761000      1.645989000
C        3.976276000     -5.866090000     -0.546369000
C        5.225234000     -6.113896000      0.333489000
H        6.008819000     -5.372812000      0.143567000
H        4.968171000     -6.061304000      1.397765000
H        5.649005000     -7.106567000      0.133483000
C        4.378764000     -5.963737000     -2.037391000
H        4.801025000     -6.951847000     -2.261395000
H        3.508839000     -5.810774000     -2.687141000
H        5.129349000     -5.212163000     -2.304439000
C        2.960411000     -6.986915000     -0.253652000
H        3.407090000     -7.962097000     -0.480517000
H        2.659445000     -6.998223000      0.800287000
H        2.056150000     -6.887051000     -0.865449000
C       -4.489466000      2.033012000     -0.596009000
C       -6.812135000     -2.511061000     -0.821966000
C       -3.431373000      2.446258000     -1.648526000
H       -2.427118000      2.170861000     -1.321645000
H       -3.631553000      1.956654000     -2.610059000
H       -3.460955000      3.532555000     -1.810185000
C       -4.221433000      2.780823000      0.733665000
H       -4.265403000      3.866346000      0.571815000
H       -4.984470000      2.522297000      1.478712000
H       -3.239806000      2.526517000      1.137201000
C       -5.862343000      2.501143000     -1.121174000
H       -5.845750000      3.589050000     -1.256640000
H       -6.109252000      2.053387000     -2.091068000
H       -6.672696000      2.269365000     -0.420155000
C       -7.141799000     -2.328268000     -2.323027000
H       -7.320984000     -1.277744000     -2.575285000
H       -6.315876000     -2.685096000     -2.949668000
H       -8.043021000     -2.893912000     -2.592799000
C       -8.008700000     -2.014573000      0.024803000
H       -8.919447000     -2.573533000     -0.226486000
H       -7.810671000     -2.148888000      1.094603000
H       -8.211978000     -0.951873000     -0.144602000
C       -6.635748000     -4.018653000     -0.556026000
H       -7.551899000     -4.554357000     -0.831132000
H       -5.814785000     -4.442657000     -1.146132000
H       -6.437728000     -4.225328000      0.502116000
C        2.616081000      3.068212000      0.888846000
H        3.452809000      3.702563000      0.562611000
H        2.954147000      2.030947000      0.834682000
C        1.829515000      4.804426000      2.694103000
H        1.845018000      4.969532000      3.776245000
H        2.444606000      5.584149000      2.228310000
H        0.799513000      4.906630000      2.344917000
H        0.379803000      0.173121000      4.954926000
C        1.510230000      3.253368000     -0.137728000
O        0.982818000      2.267595000     -0.687790000
C       -1.625776000     -0.295233000      4.325678000
H       -2.073958000     -0.120064000      5.312076000
H       -2.350238000      0.002097000      3.559522000
H       -1.433551000     -1.370569000      4.235542000
O        0.298729000      0.408227000      2.896574000
C       -0.473851000      2.030467000      4.159553000
H       -1.490248000      2.375258000      3.948452000
H       -0.059321000      2.571874000      5.013702000
C        1.173298000      4.621112000     -0.612921000
H        1.387223000      5.376602000      0.147252000
H        0.108387000      4.657986000     -0.867333000
Si       2.113779000      5.181246000     -2.218446000
C        1.567198000      6.969176000     -2.523284000
H        1.843506000      7.622081000     -1.687335000
H        2.041155000      7.368134000     -3.427997000
H        0.481600000      7.036720000     -2.658263000
C        3.987808000      5.103856000     -1.947040000
H        4.301046000      5.696526000     -1.079453000
H        4.334894000      4.074497000     -1.800260000
H        4.511001000      5.504066000     -2.823866000
C        1.617198000      4.070770000     -3.664721000
H        1.927499000      3.035362000     -3.490221000
H        0.531967000      4.078965000     -3.817523000
H        2.090279000      4.414138000     -4.592445000
134
ts[12b-13b]_iso, E = -3013.29097158 a.u., Imaginary frequency = i159.50
Y       -0.009200000     -0.245100000      0.465200000
N        1.329200000      1.952800000      0.294700000
C        1.625200000      2.361500000     -1.095600000
C        0.540800000      1.999900000     -2.098200000
O        0.206800000      0.607100000     -1.973100000
C       -0.655600000      0.195300000     -3.035300000
H        1.808300000      3.446600000     -1.160200000
H        2.545800000      1.853200000     -1.390700000
H       -0.366500000      2.594900000     -1.963800000
H        0.932100000      2.179300000     -3.110800000
H       -0.120100000      0.246400000     -3.992800000
H       -0.957800000     -0.828300000     -2.828300000
H       -1.544800000      0.836500000     -3.078100000
C        0.530800000      2.968000000      1.054400000
C       -0.749600000      3.461500000      0.428200000
C       -1.827400000      2.564400000      0.203800000
O       -1.637300000      1.260700000      0.392600000
C       -0.873300000      4.826900000      0.149700000
C       -2.059300000      5.377900000     -0.334900000
C       -3.134900000      4.489200000     -0.495100000
C       -3.076200000      3.116700000     -0.232700000
H       -0.009900000      5.460000000      0.333500000
H       -4.076700000      4.899900000     -0.839100000
C        2.603000000      1.743300000      1.060600000
C        3.632300000      0.838800000      0.430500000
C        3.292100000     -0.489600000      0.076300000
O        2.036800000     -0.900900000      0.237400000
C        4.937600000      1.315600000      0.259600000
C        5.955400000      0.508700000     -0.246600000
C        5.601700000     -0.811000000     -0.577800000
C        4.317500000     -1.343500000     -0.436900000
H        5.141300000      2.344300000      0.542700000
H        6.379900000     -1.456600000     -0.967500000
H        0.312300000      2.504900000      2.025400000
H        1.178900000      3.838700000      1.247500000
H        3.067100000      2.726300000      1.246800000
H        2.296900000      1.352600000      2.036100000
O       -2.214300000     -1.419600000      3.080000000
C       -3.151300000     -2.170200000      2.287300000
H       -4.097900000     -1.822500000      2.711800000
C        0.328400000     -0.268700000      4.163500000
C       -0.843700000     -1.574400000      2.856000000
O       -0.504500000     -2.142600000      1.753200000
C       -4.341700000      2.244200000     -0.360800000
C       -4.127700000      1.126900000     -1.409900000
H       -3.993100000      1.566000000     -2.407000000
H       -3.248600000      0.525400000     -1.180000000
H       -5.006900000      0.469200000     -1.454700000
C       -5.582400000      3.042900000     -0.812300000
H       -6.444600000      2.367400000     -0.868300000
H       -5.837500000      3.842200000     -0.107600000
H       -5.449600000      3.489000000     -1.805100000
C       -4.672000000      1.646500000      1.030000000
H       -5.507200000      0.935900000      0.958700000
H       -3.809600000      1.139400000      1.465600000
H       -4.971400000      2.444800000      1.719800000
C       -2.233400000      6.872700000     -0.656500000
C       -3.332100000      7.477800000      0.250200000
H       -4.297000000      6.980400000      0.105100000
H       -3.062500000      7.377700000      1.307900000
H       -3.470200000      8.544800000      0.032200000
C       -2.646100000      7.046200000     -2.137900000
H       -2.787000000      8.107900000     -2.378400000
H       -1.875300000      6.645700000     -2.807000000
H       -3.584200000      6.527300000     -2.362300000
C       -0.936200000      7.672500000     -0.429400000
H       -1.100400000      8.727400000     -0.678900000
H       -0.607600000      7.628400000      0.615500000
H       -0.117300000      7.306700000     -1.060100000
C        4.020400000     -2.810100000     -0.808200000
C        7.403100000      0.994600000     -0.442900000
C        2.968000000     -2.861100000     -1.942000000
H        2.042800000     -2.367600000     -1.639200000
H        3.348400000     -2.361200000     -2.841800000
H        2.742700000     -3.903000000     -2.206600000
C        3.501200000     -3.568100000      0.438300000
H        3.272000000     -4.611200000      0.182600000
H        4.267400000     -3.577300000      1.223500000
H        2.601300000     -3.100200000      0.841700000
C        5.269900000     -3.561400000     -1.312500000
H        4.995800000     -4.595200000     -1.554100000
H        5.687400000     -3.111600000     -2.221200000
H        6.061000000     -3.600400000     -0.554700000
C        7.803300000      0.863100000     -1.931900000
H        7.732700000     -0.172300000     -2.281400000
H        7.150700000      1.473900000     -2.566700000
H        8.837600000      1.197500000     -2.085100000
C        8.361700000      0.137700000      0.418400000
H        9.400500000      0.465900000      0.284300000
H        8.111600000      0.224200000      1.482200000
H        8.309900000     -0.922900000      0.150000000
C        7.584300000      2.468300000     -0.031300000
H        8.625500000      2.773300000     -0.189900000
H        6.949800000      3.137300000     -0.624300000
H        7.351000000      2.626700000      1.028000000
C       -3.241700000     -1.745700000      0.781900000
H       -4.291500000     -1.857400000      0.497100000
H       -3.020300000     -0.678800000      0.734000000
C       -3.037300000     -3.670100000      2.562800000
H       -3.012600000     -3.831000000      3.645700000
H       -3.910700000     -4.200200000      2.168900000
H       -2.131000000     -4.094100000      2.126000000
H       -0.262000000      0.308400000      4.886900000
C       -2.394900000     -2.431200000     -0.280600000
O       -1.370000000     -1.854800000     -0.735700000
C        1.801600000      0.060700000      4.325200000
H        2.138100000     -0.240100000      5.325600000
H        2.407100000     -0.472400000      3.583800000
H        1.983900000      1.136600000      4.225700000
O       -0.212600000     -0.017800000      2.838400000
C       -0.053100000     -1.753900000      4.168200000
H        0.796500000     -2.425200000      4.012500000
H       -0.656000000     -2.093900000      5.013900000
N       -2.742800000     -3.645200000     -0.798700000
Si      -4.368200000     -4.461400000     -0.777700000
H       -5.267500000     -3.660800000      0.104000000
Si      -1.416300000     -4.494100000     -1.745800000
H       -2.143500000     -5.734600000     -2.174200000
C       -5.070900000     -4.427800000     -2.527700000
H       -4.468300000     -5.017900000     -3.225800000
H       -6.086300000     -4.842600000     -2.526100000
H       -5.128300000     -3.400700000     -2.904700000
C       -4.259700000     -6.216000000     -0.095500000
H       -3.744700000     -6.242400000      0.869700000
H       -5.276400000     -6.599900000      0.055300000
H       -3.742300000     -6.893400000     -0.780800000
C       -0.856900000     -3.630700000     -3.323300000
H       -0.456500000     -4.383100000     -4.013800000
H       -1.692400000     -3.128700000     -3.823200000
H       -0.072900000     -2.897300000     -3.122300000
C       -0.038100000     -4.978100000     -0.566400000
H        0.761600000     -5.490300000     -1.114000000
H        0.389000000     -4.108700000     -0.060300000
H       -0.421400000     -5.665100000      0.195900000
124
ts[12c-13c]_iso, E = -2412.45008837 a.u., Imaginary frequency = i169.85
Y       -0.024875000      0.715911000      0.303676000
N        0.033719000     -1.869451000      0.435980000
C        0.031944000     -2.529726000     -0.890112000
C        0.623057000     -1.679748000     -2.006002000
O       -0.036180000     -0.400682000     -2.016453000
C        0.129511000      0.279419000     -3.261220000
H        0.572418000     -3.488009000     -0.855714000
H       -1.009032000     -2.739578000     -1.146676000
H        1.700531000     -1.528586000     -1.898809000
H        0.430741000     -2.185028000     -2.963283000
H       -0.287694000     -0.328491000     -4.074531000
H       -0.410117000      1.221847000     -3.188581000
H        1.190465000      0.480281000     -3.457732000
C        1.257915000     -2.190190000      1.242502000
C        2.594843000     -2.005740000      0.569492000
C        2.996442000     -0.717216000      0.133252000
O        2.123453000      0.284573000      0.192457000
C        3.451701000     -3.105729000      0.454913000
C        4.737488000     -2.986052000     -0.072073000
C        5.133928000     -1.695610000     -0.461548000
C        4.325659000     -0.558085000     -0.373196000
H        3.088540000     -4.068859000      0.802004000
H        6.137430000     -1.576238000     -0.852558000
C       -1.152498000     -2.313938000      1.243854000
C       -2.508586000     -2.140348000      0.605397000
C       -2.942360000     -0.853800000      0.203730000
O       -2.110234000      0.175408000      0.325830000
C       -3.352041000     -3.250631000      0.477822000
C       -4.645193000     -3.136467000     -0.031593000
C       -5.061079000     -1.846937000     -0.408535000
C       -4.266393000     -0.701458000     -0.310595000
H       -2.970627000     -4.216296000      0.797359000
H       -6.066543000     -1.738301000     -0.797933000
H        1.200930000     -1.557688000      2.138870000
H        1.181612000     -3.236017000      1.582289000
H       -1.019833000     -3.376464000      1.507224000
H       -1.097409000     -1.750527000      2.181753000
O        1.065121000      3.522218000      2.521254000
C        1.398236000      4.529842000      1.550319000
H        2.371695000      4.867622000      1.919194000
C       -0.253562000      1.235415000      3.916626000
C       -0.089341000      2.760629000      2.352942000
O       -0.657792000      2.817892000      1.197542000
C        4.868924000      0.829199000     -0.771087000
C        4.015554000      1.439148000     -1.909581000
H        4.077484000      0.811976000     -2.808548000
H        2.967414000      1.524785000     -1.620757000
H        4.392456000      2.436311000     -2.175782000
C        6.325078000      0.780428000     -1.278696000
H        6.653734000      1.795918000     -1.530323000
H        7.014803000      0.391716000     -0.520964000
H        6.427916000      0.168688000     -2.182889000
C        4.849808000      1.748812000      0.475067000
H        5.148775000      2.771026000      0.205402000
H        3.859265000      1.775547000      0.933128000
H        5.556662000      1.381514000      1.228778000
C        5.710590000     -4.170506000     -0.213216000
C        6.969717000     -3.916570000      0.649929000
H        7.489361000     -3.000717000      0.348616000
H        6.702180000     -3.814389000      1.708004000
H        7.678660000     -4.749413000      0.556209000
C        6.133155000     -4.329010000     -1.693441000
H        6.830770000     -5.168435000     -1.809296000
H        5.261168000     -4.521460000     -2.329722000
H        6.629755000     -3.429633000     -2.072923000
C        5.080215000     -5.499764000      0.245241000
H        5.801337000     -6.316176000      0.121285000
H        4.793418000     -5.470959000      1.302801000
H        4.189836000     -5.752346000     -0.342681000
C       -4.802406000      0.683739000     -0.728792000
C       -5.603855000     -4.331753000     -0.182551000
C       -3.957416000      1.246554000     -1.898023000
H       -2.907934000      1.336503000     -1.610729000
H       -4.022789000      0.589948000     -2.774779000
H       -4.328844000      2.238333000     -2.190819000
C       -4.743076000      1.659460000      0.472702000
H       -5.126883000      2.645535000      0.177821000
H       -5.367372000      1.290769000      1.296206000
H       -3.720534000      1.776373000      0.836090000
C       -6.267702000      0.630546000     -1.208074000
H       -6.596548000      1.640555000     -1.480160000
H       -6.392282000     -0.004573000     -2.093162000
H       -6.943142000      0.264998000     -0.425948000
C       -6.022544000     -4.484229000     -1.664568000
H       -6.530258000     -3.588453000     -2.037752000
H       -5.147250000     -4.660148000     -2.300972000
H       -6.708948000     -5.331854000     -1.787714000
C       -6.866858000     -4.099908000      0.681025000
H       -7.565705000     -4.940249000      0.578944000
H       -6.601941000     -4.004236000      1.740430000
H       -7.397390000     -3.187779000      0.387432000
C       -4.958521000     -5.656967000      0.266722000
H       -5.671794000     -6.479883000      0.140391000
H       -4.067692000     -5.897741000     -0.325363000
H       -4.668695000     -5.630841000      1.323558000
C        1.707305000      3.992829000      0.123369000
H        2.316353000      4.760477000     -0.372215000
H        2.319646000      3.094606000      0.215877000
C        0.429433000      5.711783000      1.613158000
H        0.394877000      6.092289000      2.639161000
H        0.765904000      6.520814000      0.955402000
H       -0.577363000      5.418460000      1.311588000
H        0.544522000      1.278089000      4.668799000
C        0.567887000      3.678725000     -0.818926000
O       -0.071032000      4.758260000     -1.237850000
C       -1.219422000      4.610594000     -2.143020000
H       -1.673135000      3.640089000     -1.932907000
C       -2.178415000      5.736427000     -1.785853000
H       -2.496455000      5.658791000     -0.742054000
H       -1.709185000      6.714415000     -1.939203000
H       -3.068113000      5.677297000     -2.422009000
O        0.319895000      2.545072000     -1.259595000
C       -0.715529000      4.666030000     -3.580616000
H       -1.558209000      4.565597000     -4.273634000
H       -0.218528000      5.621863000     -3.780128000
H       -0.008987000      3.854900000     -3.780728000
C       -1.198505000      0.090904000      4.232802000
H       -1.665571000      0.255210000      5.212213000
H       -1.991917000      0.019505000      3.480637000
H       -0.662542000     -0.864250000      4.277690000
O        0.368710000      1.159915000      2.604976000
C       -0.881920000      2.611771000      3.668726000
H       -1.955526000      2.570022000      3.463631000
H       -0.666283000      3.384101000      4.411043000