46
2a (1,2,3-triphenyl-1-bora-7a-azaindenide anion) E=-1042.93136648 au
N        0.749894000     -1.964224000     -0.023580000
C       -0.669200000     -1.981142000     -0.059360000
C        1.432943000     -3.145888000     -0.116832000
B        1.219552000     -0.580003000      0.037194000
C       -1.323669000     -3.226221000     -0.014917000
C       -1.142802000     -0.667624000     -0.035719000
H        2.510603000     -3.056399000     -0.173399000
C        0.802654000     -4.347585000     -0.134165000
C       -0.038311000      0.241168000      0.033245000
C        2.735331000     -0.189317000      0.003373000
H       -2.405651000     -3.232002000      0.046924000
C       -0.619265000     -4.399068000     -0.048159000
C       -2.563030000     -0.342396000      0.067803000
H        1.392393000     -5.253658000     -0.207676000
C       -0.151414000      1.691596000     -0.018552000
C        3.713985000     -0.858733000      0.754928000
C        3.184063000      0.882221000     -0.785816000
H       -1.132959000     -5.353255000     -0.016881000
C       -3.019538000      0.621410000      0.980108000
C       -3.526791000     -0.965137000     -0.738732000
C       -1.089691000      2.349600000     -0.833290000
C        0.709235000      2.508119000      0.734920000
H        3.413812000     -1.675038000      1.405383000
C        5.052775000     -0.491795000      0.717827000
H        2.456923000      1.431890000     -1.374369000
C        4.517516000      1.257888000     -0.826723000
H       -2.292887000      1.121878000      1.608918000
C       -4.363482000      0.934558000      1.086576000
H       -3.196777000     -1.679493000     -1.484703000
C       -4.874874000     -0.659879000     -0.623900000
H       -1.763013000      1.752466000     -1.437107000
C       -1.161712000      3.731849000     -0.888569000
H        1.438052000      2.026628000      1.377290000
C        0.644413000      3.890026000      0.671957000
H        5.777757000     -1.033705000      1.318658000
C        5.465450000      0.570126000     -0.076187000
H        4.822394000      2.093090000     -1.450596000
H       -4.681087000      1.685039000      1.804143000
C       -5.306235000      0.293392000      0.289591000
H       -5.593565000     -1.160164000     -1.266427000
C       -0.295354000      4.518702000     -0.138059000
H        1.330600000      4.484188000      1.268617000
H        6.510846000      0.860559000     -0.108377000
H       -6.359609000      0.539423000      0.374652000
H       -0.352022000      5.601465000     -0.182696000
H       -1.900804000      4.201458000     -1.531348000
51
TS1 (2a + CH2Cl2) E=-2002.37105678 au
N       -0.816315000     -1.543983000     -0.981166000
C        0.576916000     -1.711448000     -1.024098000
C       -1.632709000     -2.600595000     -1.256546000
B       -1.138018000     -0.151402000     -0.610300000
C        1.099894000     -2.996546000     -1.233511000
C        1.206299000     -0.479848000     -0.752139000
H       -2.692815000     -2.387237000     -1.266273000
C       -1.134330000     -3.842182000     -1.509070000
C        0.230167000      0.511150000     -0.516824000
C       -2.569781000      0.476289000     -0.734987000
H        2.175065000     -3.126311000     -1.207690000
C        0.264696000     -4.057185000     -1.475793000
C        2.662157000     -0.356504000     -0.594309000
H       -1.818734000     -4.652522000     -1.726125000
C        0.528949000      1.912525000     -0.236324000
C       -3.743995000     -0.136869000     -0.273682000
C       -2.719336000      1.729468000     -1.351245000
H        0.668952000     -5.047965000     -1.645162000
C        3.207076000      0.211606000      0.562674000
C        3.543954000     -0.799671000     -1.584553000
C        1.563393000      2.596175000     -0.892987000
C       -0.237713000      2.641520000      0.683152000
H       -3.685264000     -1.094006000      0.232315000
C       -4.990037000      0.461249000     -0.416140000
H       -1.835755000      2.238492000     -1.721507000
C       -3.959000000      2.333658000     -1.498831000
H        2.538651000      0.553760000      1.344933000
C        4.578280000      0.333327000      0.720924000
H        3.141223000     -1.221940000     -2.499002000
C        4.918380000     -0.684380000     -1.424526000
H        2.164297000      2.064457000     -1.621467000
C        1.820462000      3.933827000     -0.637323000
H       -1.053795000      2.146123000      1.195967000
C        0.019517000      3.978686000      0.942487000
H       -5.875058000     -0.042585000     -0.040649000
C       -5.105430000      1.700849000     -1.031012000
H       -4.033361000      3.302062000     -1.983388000
H        4.976213000      0.774064000      1.628845000
C        5.443014000     -0.115102000     -0.271678000
H        5.581923000     -1.033034000     -2.208980000
C        1.053271000      4.635580000      0.285696000
H       -0.590573000      4.511205000      1.664700000
H       -6.077157000      2.169344000     -1.144959000
H        6.516090000     -0.021006000     -0.146607000
H        1.256822000      5.681284000      0.488268000
H        2.625286000      4.434616000     -1.165714000
C       -0.778211000     -0.863679000      1.865047000
Cl      -1.879492000     -2.174557000      2.015067000
Cl       0.314206000     -0.742925000      3.884793000
H       -1.191733000      0.114898000      2.014468000
H        0.148593000     -1.073020000      1.363648000
50
3 (1-chloromethyl-1,2,3-triphenyl-1-bora-7a-azaindenyl) E=-1542.24334635 au
B       -1.355272000     -0.267892000      0.554241000
C        0.137120000      0.286642000      0.313735000
C        0.954719000     -0.725398000     -0.070333000
C        0.234839000     -1.988957000     -0.053752000
C        0.704647000     -3.276307000     -0.296874000
H        1.743807000     -3.425551000     -0.557293000
C       -0.170384000     -4.339547000     -0.185066000
H        0.179986000     -5.348843000     -0.366557000
C       -1.499678000     -4.116687000      0.167208000
H       -2.204161000     -4.931393000      0.263391000
C       -1.908936000     -2.823030000      0.403443000
H       -2.924194000     -2.576081000      0.687193000
C       -1.981299000     -0.087834000      2.030010000
H       -2.913753000     -0.638726000      2.161026000
H       -2.180964000      0.956068000      2.266585000
C       -2.365178000      0.334550000     -0.554309000
C       -2.779264000      1.668444000     -0.454603000
H       -2.426894000      2.278562000      0.371333000
C       -3.618864000      2.245748000     -1.397186000
H       -3.919329000      3.282821000     -1.288974000
C       -4.071189000      1.499801000     -2.478649000
H       -4.727512000      1.946774000     -3.217404000
C       -3.669362000      0.177505000     -2.604545000
H       -4.009893000     -0.415683000     -3.447084000
C       -2.827633000     -0.391102000     -1.654941000
H       -2.525135000     -1.425004000     -1.788671000
C        0.533025000      1.695185000      0.362865000
C        1.100268000      2.319033000     -0.751666000
H        1.265431000      1.740680000     -1.653453000
C        1.434616000      3.663666000     -0.716909000
H        1.864181000      4.133447000     -1.594940000
C        1.222812000      4.407765000      0.437371000
H        1.489142000      5.458389000      0.465772000
C        0.666297000      3.797258000      1.553886000
H        0.501725000      4.369066000      2.460584000
C        0.313355000      2.456311000      1.513790000
H       -0.110781000      1.982661000      2.391563000
C        2.381986000     -0.649420000     -0.430619000
C        3.296204000     -0.052590000      0.438207000
H        2.945381000      0.338190000      1.386487000
C        4.636295000      0.044118000      0.095970000
H        5.334121000      0.510784000      0.782323000
C        5.085421000     -0.458176000     -1.119103000
H        6.133410000     -0.382382000     -1.386407000
C        4.184707000     -1.056926000     -1.990131000
H        4.526073000     -1.446169000     -2.942937000
C        2.843437000     -1.153321000     -1.647624000
H        2.141787000     -1.604741000     -2.341180000
Cl      -0.882863000     -0.689314000      3.358745000
N       -1.060737000     -1.800778000      0.288248000
50
TS2 (3 to 3' interconversion) E=-1542.18279986 au
N       -0.608151000      1.978981000     -0.266902000
C        0.784420000      1.994887000     -0.269562000
C       -1.328313000      3.116090000     -0.460231000
B       -1.092680000      0.587426000     -0.065901000
C        1.431774000      3.254251000     -0.340192000
C        1.301302000      0.705110000     -0.120228000
H       -2.401707000      2.990682000     -0.499671000
C       -0.719093000      4.321300000     -0.595018000
C        0.206321000     -0.217913000      0.021542000
C       -2.556321000      0.135872000     -0.363178000
H        2.509912000      3.293633000     -0.264831000
C        0.694592000      4.387936000     -0.503699000
C        2.723348000      0.376177000     -0.020365000
H       -1.313147000      5.210823000     -0.753265000
C        0.348650000     -1.677784000     -0.147153000
C       -3.684951000      0.774752000      0.163925000
C       -2.768176000     -0.928606000     -1.246111000
H        1.189866000      5.350018000     -0.565326000
C        3.182565000     -0.564804000      0.908586000
C        3.666010000      0.964262000     -0.872326000
C        1.169843000     -2.151872000     -1.173675000
C       -0.366281000     -2.604329000      0.611633000
H       -3.563766000      1.584894000      0.875221000
C       -4.967694000      0.370886000     -0.175531000
H       -1.914430000     -1.447344000     -1.668155000
C       -4.049497000     -1.336723000     -1.592621000
H        2.476885000     -1.050638000      1.572207000
C        4.526436000     -0.891515000      0.993348000
H        3.333699000      1.658034000     -1.636174000
C        5.012339000      0.644074000     -0.781573000
H        1.726043000     -1.444800000     -1.777331000
C        1.274365000     -3.510175000     -1.429091000
H       -1.027723000     -2.265792000      1.399563000
C       -0.254479000     -3.964252000      0.359476000
H       -5.825654000      0.878911000      0.251313000
C       -5.153170000     -0.686836000     -1.057557000
H       -4.186098000     -2.164240000     -2.280381000
H        4.853900000     -1.622920000      1.724171000
C        5.451787000     -0.284412000      0.153123000
H        5.720472000      1.112860000     -1.456305000
C        0.565925000     -4.425028000     -0.660710000
H       -0.818119000     -4.666348000      0.963858000
H       -6.155497000     -1.004415000     -1.323721000
H        6.503294000     -0.539343000      0.220358000
H        0.651098000     -5.487736000     -0.857423000
H        1.916517000     -3.854915000     -2.232059000
C       -0.344428000      0.207900000      1.793678000
Cl      -1.834721000     -0.123464000      2.773361000
H        0.375682000     -0.502242000      2.184169000
H       -0.024168000      1.224281000      1.995530000
50
3' (2-chloromethyl-1,2,3-triphenyl-1-bora-7a-azaindenyl) E=-1542.21762219 au
N       -0.715141000      1.640653000     -0.723562000
C        0.703916000      1.684488000     -0.570557000
C       -1.377645000      2.623441000     -1.429858000
B       -1.236050000      0.467938000     -0.092771000
C        1.391039000      2.819441000     -1.123463000
C        1.179105000      0.615473000      0.109092000
H       -2.445247000      2.481464000     -1.530905000
C       -0.721091000      3.669914000     -1.960084000
C        0.039710000     -0.329900000      0.457655000
C       -2.731005000      0.098578000      0.066466000
H        2.463104000      2.881611000     -0.986139000
C        0.705724000      3.773885000     -1.785142000
C        2.596659000      0.317112000      0.332165000
H       -1.265182000      4.423043000     -2.513528000
C        0.178740000     -1.624551000     -0.334940000
C       -3.678529000      1.061139000      0.441093000
C       -3.170764000     -1.221936000     -0.097000000
H        1.226162000      4.631419000     -2.195833000
C        3.112224000      0.105953000      1.615455000
C        3.475210000      0.218406000     -0.752536000
C        0.128472000     -2.887067000      0.250380000
C        0.345900000     -1.545985000     -1.720716000
H       -3.366686000      2.086873000      0.608946000
C       -5.009276000      0.722225000      0.635800000
H       -2.460500000     -1.990920000     -0.380329000
C       -4.504026000     -1.561098000      0.081398000
H        2.464779000      0.217640000      2.477131000
C        4.452747000     -0.197313000      1.804547000
H        3.087703000      0.360477000     -1.755407000
C        4.817496000     -0.075480000     -0.563498000
H        0.003610000     -2.996278000      1.320617000
C        0.236804000     -4.036776000     -0.525968000
H        0.404234000     -0.570049000     -2.191754000
C        0.446855000     -2.688607000     -2.494836000
H       -5.722817000      1.481994000      0.935077000
C       -5.426164000     -0.589812000      0.449698000
H       -4.824351000     -2.587216000     -0.062054000
H        4.831225000     -0.350651000      2.809336000
C        5.311602000     -0.289410000      0.716750000
H        5.478046000     -0.148300000     -1.420717000
C        0.391829000     -3.944730000     -1.899421000
H        0.571161000     -2.600217000     -3.568488000
H       -6.467378000     -0.855355000      0.595902000
H        6.359224000     -0.525385000      0.866207000
H        0.473990000     -4.841181000     -2.503350000
H        0.199736000     -5.008482000     -0.045929000
C       -0.126499000     -0.609642000      1.940084000
H        0.739211000     -1.099794000      2.381737000
H       -1.018268000     -1.204210000      2.130696000
Cl      -0.362337000      0.926045000      2.864835000
49
TS3 (2a + CO2 to 6a) E=-1231.42089389 au
N       -0.662742000      1.926311000     -0.261421000
C        0.752339000      1.897319000     -0.309339000
C       -1.346296000      3.102808000     -0.399414000
B       -1.168893000      0.591055000     -0.003380000
C        1.426089000      3.150564000     -0.412289000
C        1.217123000      0.615608000     -0.144787000
H       -2.424607000      3.018581000     -0.347858000
C       -0.706967000      4.280887000     -0.567527000
C        0.089584000     -0.274161000      0.178088000
C       -2.695589000      0.261519000     -0.045046000
H        2.506749000      3.159677000     -0.357172000
C        0.725993000      4.302949000     -0.550177000
C        2.622278000      0.251593000     -0.045284000
H       -1.277942000      5.194128000     -0.672529000
C        0.098778000     -1.687708000     -0.273148000
C       -3.371844000     -0.369482000      1.005814000
C       -3.443585000      0.592067000     -1.182964000
H        1.246827000      5.251344000     -0.622639000
C        3.042597000     -0.719773000      0.876299000
C        3.602289000      0.818751000     -0.873652000
C        0.995810000     -2.113873000     -1.262197000
C       -0.835291000     -2.627121000      0.180547000
H       -2.821806000     -0.638419000      1.901030000
C       -4.728010000     -0.653681000      0.923705000
H       -2.949908000      1.073030000     -2.022496000
C       -4.797978000      0.302238000     -1.274402000
H        2.305423000     -1.188986000      1.516700000
C        4.374677000     -1.081396000      0.980197000
H        3.300733000      1.523482000     -1.640382000
C        4.937128000      0.461302000     -0.762474000
H        1.715286000     -1.409231000     -1.659042000
C        0.977745000     -3.410366000     -1.754600000
H       -1.540613000     -2.335652000      0.942956000
C       -0.854658000     -3.923112000     -0.311826000
H       -5.226081000     -1.140447000      1.756010000
C       -5.447070000     -0.321880000     -0.217318000
H       -5.347193000      0.560898000     -2.174062000
H        4.666826000     -1.832341000      1.707179000
C        5.336227000     -0.489834000      0.168193000
H        5.669774000      0.917694000     -1.420815000
C        0.053831000     -4.331214000     -1.279954000
H       -1.593425000     -4.622365000      0.067641000
H       -6.505962000     -0.549219000     -0.283028000
H        6.379373000     -0.774669000      0.252183000
H        0.036834000     -5.346345000     -1.662642000
H        1.691658000     -3.698586000     -2.520072000
C       -0.055902000     -0.099247000      2.106009000
O       -0.515766000     -1.115544000      2.583783000
O        0.370258000      0.964221000      2.487612000
49
6a (carbondioxide-1kappaO;2kappaC)-1,2,3-triphenyl-1-bora-7a-azaindenide) E=-1231.46125391 au
B        1.163918000      0.757341000      0.663543000
C        0.029682000     -0.191520000      2.107058000
C       -0.146498000     -0.269320000      0.593276000
C       -1.258369000      0.644254000      0.129822000
C       -0.798550000      1.920687000     -0.108129000
C       -1.502566000      3.127584000     -0.435394000
H       -2.583645000      3.115999000     -0.449477000
C       -0.818943000      4.272976000     -0.697487000
H       -1.368358000      5.176702000     -0.942338000
C        0.600643000      4.312942000     -0.635015000
H        1.157385000      5.213438000     -0.853973000
C        1.240848000      3.181101000     -0.220121000
H        2.315524000      3.135384000     -0.081796000
C        2.611399000      0.346730000      0.167583000
C        2.939056000      0.380379000     -1.192107000
H        2.198571000      0.733011000     -1.904767000
C        4.180834000     -0.032450000     -1.653450000
H        4.404099000      0.000447000     -2.715347000
C        5.136819000     -0.494925000     -0.756576000
H        6.108860000     -0.820790000     -1.112464000
C        4.834866000     -0.539752000      0.597854000
H        5.574223000     -0.901499000      1.305830000
C        3.587048000     -0.125282000      1.048510000
H        3.356708000     -0.166551000      2.108439000
C       -0.043095000     -1.601493000     -0.054486000
C        0.550352000     -2.687760000      0.591870000
H        0.875209000     -2.581528000      1.621078000
C        0.724872000     -3.900681000     -0.058614000
H        1.190822000     -4.727671000      0.467707000
C        0.306463000     -4.061442000     -1.372781000
H        0.440173000     -5.010879000     -1.880261000
C       -0.289734000     -2.990173000     -2.026639000
H       -0.625973000     -3.099464000     -3.052949000
C       -0.461879000     -1.779000000     -1.375037000
H       -0.933322000     -0.945854000     -1.884785000
C       -2.628152000      0.184409000      0.016750000
C       -3.077327000     -0.886332000      0.811890000
H       -2.393430000     -1.322805000      1.530724000
C       -4.370516000     -1.368473000      0.710028000
H       -4.681042000     -2.190529000      1.347444000
C       -5.271483000     -0.810065000     -0.190754000
H       -6.284786000     -1.188962000     -0.267435000
C       -4.841606000      0.232979000     -1.002507000
H       -5.518438000      0.665100000     -1.733526000
C       -3.545537000      0.714310000     -0.909310000
H       -3.222285000      1.487253000     -1.596118000
N        0.583941000      2.046076000      0.061013000
O        0.988190000      0.733103000      2.188826000
O       -0.494347000     -0.752872000      3.040151000
49
TS3 (2a + CO2 to 6a') E=-1231.42662726 au
B       -1.138415000     -0.490674000      0.051414000
C       -0.770936000     -0.545019000      2.147373000
C        0.149620000      0.318781000     -0.087893000
C        1.209175000     -0.588556000     -0.277114000
C        0.699393000     -1.899323000     -0.350905000
C        1.350310000     -3.144987000     -0.447948000
H        2.432932000     -3.164843000     -0.453547000
C        0.619904000     -4.297415000     -0.530961000
H        1.118108000     -5.256933000     -0.611846000
C       -0.795430000     -4.232955000     -0.510011000
H       -1.399367000     -5.127066000     -0.596908000
C       -1.401597000     -3.023401000     -0.357132000
H       -2.477026000     -2.906681000     -0.304539000
C       -2.630748000     -0.072189000     -0.241290000
C       -2.908017000      0.822738000     -1.281792000
H       -2.079913000      1.249550000     -1.838932000
C       -4.207725000      1.182984000     -1.612678000
H       -4.385537000      1.882832000     -2.423449000
C       -5.278920000      0.648984000     -0.907927000
H       -6.296614000      0.927052000     -1.162577000
C       -5.032888000     -0.236836000      0.133384000
H       -5.860887000     -0.650329000      0.701008000
C       -3.728392000     -0.583332000      0.460593000
H       -3.554604000     -1.246210000      1.302271000
C        0.270153000      1.774440000     -0.096319000
C       -0.611004000      2.571447000      0.648092000
H       -1.344896000      2.083098000      1.278088000
C       -0.541104000      3.954507000      0.597450000
H       -1.233317000      4.544418000      1.189888000
C        0.401754000      4.587677000     -0.204129000
H        0.452840000      5.670640000     -0.244267000
C        1.274279000      3.812945000     -0.958510000
H        2.011010000      4.289581000     -1.597597000
C        1.210355000      2.429375000     -0.905233000
H        1.889510000      1.838113000     -1.507749000
C        2.645579000     -0.304541000     -0.199373000
C        3.150985000      0.488564000      0.837081000
H        2.460493000      0.875555000      1.577339000
C        4.503870000      0.771181000      0.925990000
H        4.869809000      1.387839000      1.740444000
C        5.393082000      0.261898000     -0.014119000
H        6.452755000      0.482271000      0.057435000
C        4.908840000     -0.531061000     -1.046107000
H        5.590465000     -0.929529000     -1.790844000
C        3.551587000     -0.806702000     -1.138997000
H        3.176985000     -1.401703000     -1.965226000
N       -0.686927000     -1.877844000     -0.252100000
O        0.092713000     -1.332350000      2.428731000
O       -1.582080000      0.194275000      2.654956000
49
6a' (carbondioxide-1kappaC)-1,2,3-triphenyl-1-bora-7a-azaindenide) E=-1231.43037366 au
B       -1.219506000     -0.450185000      0.534122000
C       -1.768752000     -0.499995000      2.156521000
C        0.180936000      0.287230000      0.294079000
C        1.152070000     -0.642760000      0.018380000
C        0.578876000     -1.964787000     -0.005536000
C        1.195774000     -3.207505000     -0.147247000
H        2.268546000     -3.256986000     -0.279822000
C        0.421270000     -4.349383000     -0.097918000
H        0.885054000     -5.323279000     -0.209405000
C       -0.955464000     -4.249602000      0.106170000
H       -1.583642000     -5.129059000      0.156416000
C       -1.513143000     -3.001236000      0.270491000
H       -2.563673000     -2.841729000      0.462016000
C       -2.408668000      0.057723000     -0.427793000
C       -2.605188000     -0.488775000     -1.700775000
H       -1.969933000     -1.305002000     -2.034007000
C       -3.589005000     -0.016252000     -2.561063000
H       -3.713121000     -0.467453000     -3.541270000
C       -4.406649000      1.036320000     -2.171580000
H       -5.175347000      1.411973000     -2.839434000
C       -4.227177000      1.600041000     -0.914357000
H       -4.861251000      2.421633000     -0.594505000
C       -3.246928000      1.114881000     -0.058816000
H       -3.123136000      1.545872000      0.928912000
C        0.408194000      1.733115000      0.241845000
C       -0.235905000      2.584978000      1.145117000
H       -0.889270000      2.131526000      1.888280000
C       -0.030679000      3.955812000      1.087612000
H       -0.529335000      4.599720000      1.805106000
C        0.789859000      4.509000000      0.112959000
H        0.937367000      5.582960000      0.063773000
C        1.408759000      3.674695000     -0.810625000
H        2.037747000      4.094769000     -1.588838000
C        1.224143000      2.303478000     -0.743884000
H        1.704588000      1.661750000     -1.472810000
C        2.596476000     -0.427415000     -0.169084000
C        3.328147000      0.302414000      0.770693000
H        2.812980000      0.700477000      1.637175000
C        4.685121000      0.523554000      0.599527000
H        5.233043000      1.095348000      1.340825000
C        5.344585000      0.012542000     -0.512148000
H        6.407003000      0.185217000     -0.645164000
C        4.631526000     -0.719839000     -1.451566000
H        5.134401000     -1.118210000     -2.326563000
C        3.271341000     -0.937070000     -1.280799000
H        2.715009000     -1.489348000     -2.030902000
N       -0.763853000     -1.898182000      0.191531000
O       -2.060173000     -1.620942000      2.618878000
O       -1.897282000      0.607322000      2.727081000

