25
Name: B(Allyl)3, chrg=0, mult=1; E=-376.058765156544, qhG(298K)=-375.8834443; NumImFreq=0
B        0.008163000     -0.004106000     -0.351431000
C       -0.996697000     -1.223397000     -0.382912000
H       -1.763603000     -1.052558000      0.395219000
H       -1.544784000     -1.092171000     -1.340324000
C       -0.429693000     -2.599418000     -0.296550000
H        0.226733000     -2.903860000     -1.123188000
C       -0.632737000     -3.467020000      0.700149000
H       -1.277365000     -3.218781000      1.551255000
H       -0.162293000     -4.454703000      0.702403000
C       -0.547525000      1.475080000     -0.357028000
H       -0.022260000      2.035461000      0.438682000
H       -0.155298000      1.907923000     -1.301656000
C       -2.024106000      1.662106000     -0.273614000
H       -2.607708000      1.273452000     -1.119415000
C       -2.683767000      2.228056000      0.742067000
H       -2.153709000      2.632345000      1.612227000
H       -3.774947000      2.306946000      0.741616000
C        1.567726000     -0.261143000     -0.347724000
H        1.781861000     -0.961910000      0.481429000
H        1.758713000     -0.855990000     -1.265174000
C        2.466561000      0.927304000     -0.302941000
H        2.428503000      1.592311000     -1.176732000
C        3.280137000      1.257247000      0.705090000
H        3.894471000      2.161859000      0.671118000
H        3.359885000      0.632569000      1.602262000
28
Name: BOiPr(Allyl)2, chrg=0, mult=1; E=-452.433959521540, qhG(298K)=-452.2287298; NumImFreq=0
B       -0.576054000     -0.523832000     -0.418541000
C       -0.396691000     -0.028008000      3.179171000
H       -0.384915000      0.786215000      3.909722000
H        0.200224000     -0.917390000      3.411169000
C       -1.111352000      0.058001000      2.052239000
H       -1.691701000      0.973951000      1.876023000
C       -1.176070000     -0.978977000      0.979512000
H       -2.240298000     -1.204258000      0.759296000
H       -0.709064000     -1.921908000      1.305963000
C       -0.807971000      0.944500000     -0.992356000
H       -0.911840000      0.947674000     -2.089012000
H       -1.745256000      1.341907000     -0.565239000
C        0.337478000      1.816888000     -0.575430000
H        0.441979000      1.982634000      0.505316000
C        1.242150000      2.369380000     -1.391289000
H        2.064762000      2.975199000     -1.000352000
H        1.188148000      2.240877000     -2.478309000
O        0.146051000     -1.462587000     -1.072817000
C        0.743769000     -1.292232000     -2.359333000
H        0.918258000     -0.218373000     -2.534139000
C       -0.200027000     -1.825950000     -3.418987000
C        2.079948000     -2.005878000     -2.340997000
H        2.730567000     -1.589534000     -1.557568000
H        1.941154000     -3.080622000     -2.144090000
H        2.588654000     -1.892660000     -3.309651000
H       -0.412341000     -2.892049000     -3.241177000
H        0.246612000     -1.722790000     -4.419189000
H       -1.153147000     -1.275740000     -3.409231000
16
Name: iPrOHNH3, chrg=0, mult=1; E=-250.462793171800, qhG(298K)=-250.3501724; NumImFreq=0
N        4.303174000      0.525429000     -4.183460000
H        4.485166000      0.594843000     -5.185272000
H        4.876956000      1.248282000     -3.747647000
H        3.336252000      0.827066000     -4.057820000
C        3.594338000     -2.987646000     -5.056174000
H        4.508479000     -3.506700000     -5.388433000
H        2.722457000     -3.589032000     -5.359128000
C        3.634760000     -2.775134000     -3.547068000
H        2.693880000     -2.259346000     -3.253623000
H        3.541211000     -2.022054000     -5.582881000
C        3.695986000     -4.090525000     -2.792606000
H        2.829284000     -4.727640000     -3.024724000
H        4.612685000     -4.640236000     -3.063169000
H        3.716442000     -3.909681000     -1.707000000
O        4.746845000     -2.004679000     -3.169571000
H        4.614958000     -1.092057000     -3.538620000
22
Name: iPrOHNHMe2, chrg=0, mult=1; E=-328.921228194845, qhG(298K)=-328.7539848; NumImFreq=0
N        0.119186000     -1.373917000     -3.678433000
H        0.921323000     -1.017338000     -3.160659000
C        0.433413000     -1.397407000     -5.093399000
H        0.575728000     -0.388197000     -5.528187000
H        1.350417000     -1.980285000     -5.263698000
H       -0.383624000     -1.886452000     -5.647493000
C       -1.049820000     -0.578628000     -3.357352000
H       -1.942664000     -1.023949000     -3.824582000
H       -1.208992000     -0.569022000     -2.269159000
H       -0.976157000      0.469901000     -3.708427000
C       -2.135884000     -4.365935000     -4.042679000
H       -1.639532000     -5.135504000     -4.656513000
H       -3.204595000     -4.620574000     -3.961893000
C       -1.473424000     -4.284536000     -2.672313000
H       -2.005947000     -3.504937000     -2.084684000
H       -2.056538000     -3.404673000     -4.574149000
C       -1.586916000     -5.594607000     -1.914430000
H       -2.638166000     -5.886863000     -1.771311000
H       -1.075961000     -6.397910000     -2.470549000
H       -1.110075000     -5.508588000     -0.926073000
O       -0.109721000     -3.963662000     -2.779092000
H       -0.037701000     -3.029414000     -3.113422000
19
Name: iPrOHNH2Me, chrg=0, mult=1; E=-289.689793021815, qhG(298K)=-289.5492585; NumImFreq=0
N       -3.132901000     -2.665747000     -5.400581000
H       -3.494450000     -2.633528000     -4.447586000
H       -3.941933000     -2.836908000     -5.997158000
C       -2.164114000     -3.742003000     -5.537499000
H       -2.556347000     -4.743719000     -5.283969000
H       -1.793456000     -3.777968000     -6.573120000
H       -1.297349000     -3.545208000     -4.888302000
C       -0.711758000     -0.342049000     -3.934309000
H        0.266204000     -0.539943000     -4.403242000
H       -0.545299000      0.243122000     -3.015870000
C       -1.619890000      0.395115000     -4.912036000
H       -2.588541000      0.581344000     -4.397463000
H       -1.151943000     -1.309101000     -3.644887000
C       -1.042442000      1.740668000     -5.311463000
H       -0.887598000      2.388023000     -4.435135000
H       -0.072052000      1.600198000     -5.815673000
H       -1.718186000      2.254723000     -6.012049000
O       -1.828767000     -0.351773000     -6.082700000
H       -2.331527000     -1.174331000     -5.833795000
32
Name: iPrOHDABCO, chrg=0, mult=1; E=-538.720846057532, qhG(298K)=-538.4654760; NumImFreq=0
C        0.314789000     -1.585664000     -2.831767000
C        0.076821000     -0.239212000     -2.099486000
N       -0.688226000     -0.467335000     -0.878007000
C        0.056715000     -1.366911000     -0.003939000
C        0.306731000     -2.718162000     -0.725979000
N       -0.295177000     -2.670781000     -2.059656000
H       -0.130195000     -1.590457000     -3.838701000
H       -0.479881000      0.467131000     -2.735427000
H       -0.520411000     -1.512224000      0.922850000
H       -0.138335000     -3.562319000     -0.176743000
C       -1.734623000     -2.432850000     -1.935390000
H       -2.173635000     -3.272690000     -1.374854000
H       -2.174749000     -2.441739000     -2.944736000
C       -1.969303000     -1.077022000     -1.217574000
H       -2.549982000     -1.212604000     -0.291477000
H       -2.530298000     -0.379038000     -1.858801000
H        1.387647000     -1.806026000     -2.945336000
H        1.030758000      0.240803000     -1.829962000
H        1.381801000     -2.926362000     -0.839773000
H        1.006454000     -0.881820000      0.271110000
C        1.183019000     -6.236072000     -2.149083000
H        0.428070000     -7.012015000     -2.357128000
H        2.115205000     -6.732884000     -1.836477000
C        1.395714000     -5.369692000     -3.384509000
H        2.173966000     -4.614342000     -3.139235000
H        0.822248000     -5.628362000     -1.304590000
C        1.892656000     -6.182372000     -4.566091000
H        2.841743000     -6.689203000     -4.335175000
H        1.147286000     -6.947988000     -4.837515000
H        2.046877000     -5.532563000     -5.441005000
O        0.205503000     -4.727802000     -3.769053000
H       -0.008126000     -4.044708000     -3.078218000
29
Name: B(Allyl)3NH3, chrg=0, mult=1; E=-432.557375353051, qhG(298K)=-432.3394958; NumImFreq=0
B       -0.532664000     -0.139042000     -0.735591000
C       -0.115467000     -0.280746000      2.956184000
H       -0.054087000      0.397308000      3.813056000
H        0.495259000     -1.189766000      2.994989000
C       -0.891366000     -0.005191000      1.900322000
H       -1.471922000      0.927975000      1.933507000
C       -1.068452000     -0.818910000      0.666421000
H       -2.157514000     -0.988770000      0.545639000
H       -0.610347000     -1.815546000      0.806077000
C        1.004013000     -0.559226000     -1.146371000
H        1.011659000     -1.609344000     -1.496407000
H        1.299895000      0.065334000     -2.013745000
C        2.024949000     -0.409201000     -0.075814000
H        2.202197000      0.615467000      0.276034000
C        2.715471000     -1.399782000      0.503977000
H        2.583288000     -2.443942000      0.195952000
H        3.430413000     -1.206209000      1.309792000
C       -0.845178000      1.471024000     -0.885781000
H       -0.871230000      1.727041000     -1.962093000
H       -1.862656000      1.664997000     -0.491023000
C        0.120961000      2.377465000     -0.208465000
H        0.146321000      2.324904000      0.888342000
C        0.976710000      3.215291000     -0.808937000
H        1.680542000      3.825452000     -0.234524000
H        1.005720000      3.315482000     -1.900531000
N       -1.443093000     -0.825147000     -1.899691000
H       -1.151838000     -0.534518000     -2.835754000
H       -2.432527000     -0.583163000     -1.810661000
H       -1.386754000     -1.845856000     -1.877930000
35
Name: B(Allyl)3NHMe2, chrg=0, mult=1; E=-511.011752027353, qhG(298K)=-510.7392319; NumImFreq=0
N       -2.830293000      0.535234000     -1.010617000
H       -2.510432000     -0.050321000     -0.233933000
C       -3.595424000     -0.334439000     -1.921223000
H       -2.983747000     -1.196871000     -2.222328000
H       -4.506978000     -0.690093000     -1.428774000
H       -3.871916000      0.236677000     -2.815619000
C       -1.623383000      1.025929000     -1.698792000
H       -1.917408000      1.744224000     -2.474713000
H       -0.957801000      1.520478000     -0.984719000
H       -1.091168000      0.187066000     -2.169608000
B       -3.748627000      1.714369000     -0.255411000
C       -6.434855000      1.981075000      2.298593000
H       -7.429550000      2.422908000      2.413157000
H       -5.792424000      1.957630000      3.185712000
C       -6.012439000      1.504301000      1.121137000
H       -6.708187000      1.568073000      0.272089000
C       -4.692972000      0.884854000      0.815396000
H       -4.906859000     -0.119782000      0.404207000
H       -4.133721000      0.720544000      1.754358000
C       -2.659204000      2.674012000      0.522760000
H       -1.845746000      2.049010000      0.938042000
H       -2.193883000      3.353447000     -0.218104000
C       -3.215792000      3.500429000      1.627701000
H       -3.963184000      4.249668000      1.337135000
C       -2.898400000      3.402862000      2.925284000
H       -2.158150000      2.675334000      3.279025000
H       -3.369317000      4.039385000      3.680872000
C       -4.566236000      2.485148000     -1.458956000
H       -3.902132000      2.612124000     -2.333494000
H       -5.404364000      1.842939000     -1.790870000
C       -5.107519000      3.821446000     -1.090235000
H       -5.905268000      3.826065000     -0.335454000
C       -4.693378000      5.003042000     -1.566331000
H       -5.127444000      5.945826000     -1.219322000
H       -3.898688000      5.067305000     -2.319174000
32
Name: B(Allyl)3NH2Me, chrg=0, mult=1; E=-471.784862683533, qhG(298K)=-471.539749; NumImFreq=0
N       -2.798311000     -1.331429000     -3.347911000
H       -2.361724000     -1.057529000     -4.232401000
H       -2.601181000     -2.332256000     -3.264566000
C       -4.249650000     -1.133032000     -3.457285000
H       -4.664833000     -1.751283000     -4.264698000
H       -4.731246000     -1.408358000     -2.511159000
H       -4.458802000     -0.077903000     -3.667439000
B       -1.978833000     -0.570279000     -2.141838000
C       -1.578793000     -0.651107000      1.550538000
H       -1.613330000      0.034263000      2.403077000
H       -0.859442000     -1.476086000      1.601763000
C       -2.370343000     -0.481310000      0.484128000
H       -3.063199000      0.372351000      0.502729000
C       -2.429390000     -1.318821000     -0.745389000
H       -3.481547000     -1.645721000     -0.856787000
H       -1.831327000     -2.237012000     -0.601065000
C       -0.409176000     -0.859604000     -2.552998000
H       -0.319184000     -1.895417000     -2.933543000
H       -0.153194000     -0.187585000     -3.397277000
C        0.587418000     -0.671721000     -1.465958000
H        0.700100000      0.353941000     -1.091457000
C        1.324853000     -1.633153000     -0.894830000
H        1.257081000     -2.676616000     -1.225227000
H        2.015961000     -1.415842000     -0.074437000
C       -2.401573000      1.016105000     -2.261718000
H       -2.457019000      1.290729000     -3.332585000
H       -3.420369000      1.149276000     -1.848402000
C       -1.481632000      1.966681000     -1.579963000
H       -1.439773000      1.895194000     -0.484770000
C       -0.687966000      2.867595000     -2.174132000
H       -0.017092000      3.510627000     -1.596097000
H       -0.679099000      2.989710000     -3.263819000
35
Name: BOiPr(Allyl)2NH2Me, chrg=0, mult=1; E=-548.142789441265, qhG(298K)=-547.8723813; NumImFreq=0
B       -0.599116000     -0.484965000     -0.416347000
C        0.537583000     -0.247925000      2.964262000
H        1.012842000      0.456366000      3.654001000
H        0.895346000     -1.283986000      2.984538000
C       -0.434787000      0.136817000      2.127418000
H       -0.747653000      1.189707000      2.167152000
C       -1.127308000     -0.708450000      1.119447000
H       -2.211404000     -0.503083000      1.169005000
H       -0.982884000     -1.776340000      1.368105000
C       -0.838328000      1.014967000     -1.044222000
H       -0.865314000      0.984030000     -2.149946000
H       -1.847026000      1.339253000     -0.723546000
C        0.146055000      2.045644000     -0.612729000
H        0.211480000      2.228719000      0.467544000
C        0.960009000      2.751118000     -1.407724000
H        1.668748000      3.479040000     -1.001171000
H        0.952368000      2.617468000     -2.496003000
O        0.740497000     -1.028714000     -0.503022000
C        1.580194000     -0.877883000     -1.620388000
H        1.168041000     -0.114594000     -2.308559000
C        1.698179000     -2.195365000     -2.380376000
C        2.945724000     -0.399882000     -1.150460000
H        2.854971000      0.567919000     -0.637021000
H        3.376121000     -1.129085000     -0.444463000
H        3.642821000     -0.282992000     -1.994818000
H        2.085265000     -2.981380000     -1.711507000
H        2.385948000     -2.100359000     -3.235089000
H        0.726149000     -2.534938000     -2.770163000
N       -1.536747000     -1.498559000     -1.350435000
H       -1.140246000     -1.484599000     -2.293292000
H       -1.360500000     -2.445605000     -1.004545000
C       -2.982710000     -1.266056000     -1.445978000
H       -3.456817000     -2.015405000     -2.094509000
H       -3.431284000     -1.322315000     -0.447115000
H       -3.164458000     -0.266982000     -1.859828000
45
Name: B(Allyl)3DABCO, chrg=0, mult=1; E=-720.807153876922, qhG(298K)=-720.4458677; NumImFreq=0
C       -2.199308000     -0.585779000     -2.547890000
C       -2.018120000      0.669517000     -1.670724000
N       -2.578923000      0.417550000     -0.310886000
C       -1.735827000     -0.632563000      0.332261000
C       -1.554879000     -1.818422000     -0.636928000
N       -2.522714000     -1.739910000     -1.721802000
H       -3.008734000     -0.443427000     -3.279996000
H       -2.520616000      1.546566000     -2.096495000
H       -2.247230000     -0.942053000      1.250816000
H       -1.684058000     -2.767901000     -0.095622000
C       -3.846692000     -1.542889000     -1.149800000
H       -4.031241000     -2.342483000     -0.416483000
H       -4.607020000     -1.637917000     -1.939843000
C       -3.946174000     -0.152180000     -0.490433000
H       -4.436253000     -0.193965000      0.490127000
H       -4.509295000      0.547840000     -1.118424000
H       -1.275700000     -0.783660000     -3.112877000
H       -0.957983000      0.917671000     -1.545173000
H       -0.544252000     -1.821485000     -1.072815000
H       -0.778130000     -0.179831000      0.616370000
B       -2.613422000      1.843917000      0.624507000
C       -3.057771000      2.987429000      4.126087000
H       -3.640344000      3.719270000      4.694190000
H       -2.039581000      2.780274000      4.473137000
C       -3.561157000      2.382144000      3.043449000
H       -4.588188000      2.643897000      2.751698000
C       -2.892344000      1.369255000      2.179096000
H       -3.561611000      0.487971000      2.168230000
H       -1.952964000      1.041589000      2.657660000
C       -1.133943000      2.544123000      0.425400000
H       -0.342217000      1.779272000      0.339039000
H       -1.144023000      3.097646000     -0.533436000
C       -0.731010000      3.485413000      1.505143000
H       -1.360208000      4.375456000      1.630305000
C        0.311439000      3.334173000      2.332258000
H        0.978600000      2.466865000      2.258883000
H        0.531678000      4.064498000      3.117121000
C       -3.832342000      2.763980000     -0.004238000
H       -3.849166000      2.675930000     -1.104698000
H       -4.802147000      2.372615000      0.356566000
C       -3.746542000      4.212931000      0.328114000
H       -3.911030000      4.482254000      1.379661000
C       -3.460623000      5.202225000     -0.528432000
H       -3.389000000      6.243371000     -0.198870000
H       -3.283792000      5.002758000     -1.592040000
12
Name: iPrOH, chrg=0, mult=1; E=-193.997483957550, qhG(298K)=-193.9168500; NumImFreq=0
C       -1.561781000     -3.563955000     -6.997852000
H       -0.655968000     -4.172848000     -7.150164000
H       -2.443118000     -4.193107000     -7.196404000
C       -1.589559000     -3.007401000     -5.583496000
H       -2.517140000     -2.410389000     -5.461823000
H       -1.556356000     -2.748243000     -7.738923000
C       -1.586362000     -4.098284000     -4.532213000
H       -2.466192000     -4.749611000     -4.638593000
H       -0.679901000     -4.717439000     -4.629660000
H       -1.596592000     -3.660386000     -3.522658000
O       -0.460066000     -2.190443000     -5.333857000
H       -0.458020000     -1.484168000     -5.991208000