9
propene, G at 298K = -117.79615839 a.u.; lowest frequency = 204.19 cm-1
6        0.086401000     -0.529597000     -0.063515000
6       -0.083469000     -0.596026000      1.252311000
1        0.295249000     -1.446035000     -0.609667000
1       -0.294292000      0.287840000      1.843811000
1       -0.018435000     -1.534920000      1.786844000
6        0.015797000      0.713086000     -0.881099000
1        0.952673000      0.882418000     -1.415562000
1       -0.761338000      0.634599000     -1.644141000
1       -0.192586000      1.588635000     -0.268983000
13
N-vinyl-acetamide, G at 298K = -286.42191744 a.u.; lowest frequency = 36.68 cm-1
6       -0.188157000      1.259532000      0.815777000
6       -1.256247000      2.015944000      1.060354000
1        0.785071000      1.485964000      1.225005000
1       -1.165045000      2.890073000      1.686008000
1       -2.231974000      1.790433000      0.650149000
7       -0.204485000      0.119667000      0.023670000
1       -1.081390000     -0.147847000     -0.393775000
6        0.887319000     -0.659468000     -0.229342000
8        2.000057000     -0.408022000      0.238275000
6        0.642434000     -1.844233000     -1.118666000
1        1.272735000     -1.757388000     -2.001848000
1        0.943191000     -2.747908000     -0.592382000
1       -0.392405000     -1.945483000     -1.432994000
31
I, G at 298K = -841.11720199 a.u.; lowest frequency = 14.14 cm-1
6        2.862733000     -1.222849000     -0.064969000
6        2.378293000      1.121092000     -0.477736000
6        2.117394000      1.336563000      0.902907000
1        1.769315000      2.300645000      1.237952000
6        2.432479000     -1.042282000      1.285266000
6        2.161926000      0.250717000      1.789503000
6        2.854881000     -0.141557000     -0.938983000
1        3.069241000     -0.286525000     -1.985934000
1        1.845783000      0.370669000      2.813125000
44       0.830388000     -0.240511000      0.081575000
6       -0.960972000      0.327562000      0.907606000
6       -2.073364000     -0.153253000      0.202503000
6       -1.205263000      1.081409000      2.052025000
6       -3.374654000      0.092652000      0.611586000
6       -2.510341000      1.340587000      2.473131000
6       -3.595219000      0.848967000      1.758511000
1       -0.384036000      1.478589000      2.634687000
1       -4.203976000     -0.301476000      0.037745000
1       -2.677439000      1.931337000      3.365232000
1       -4.604574000      1.051650000      2.090297000
6       -1.772328000     -0.941050000     -1.019521000
7       -0.392646000     -1.031293000     -1.199783000
8       -0.011156000     -1.745681000     -2.354674000
8       -2.606209000     -1.439582000     -1.769173000
6        0.072255000     -0.856835000     -3.474216000
1        0.769117000     -0.044731000     -3.263697000
1        0.443788000     -1.457118000     -4.299961000
1       -0.905679000     -0.447525000     -3.725536000
1        2.250734000      1.934120000     -1.175896000
1        3.077981000     -2.215524000     -0.429012000
1        2.341543000     -1.898766000      1.935440000
40
Ia, G at 298K = -958.91678141 a.u.; lowest frequency = 41.35 cm-1
6        2.495854000      0.576344000     -1.192404000
6        1.159106000      2.375593000     -0.219106000
6        1.662964000      2.067445000      1.063322000
1        1.336944000      2.617151000      1.930898000
6        3.048444000      0.306245000      0.055858000
6        2.572930000      1.004121000      1.199416000
6        1.535413000      1.618518000     -1.336572000
1        1.096264000      1.824682000     -2.299092000
1        2.930100000      0.731986000      2.180743000
44       0.729990000      0.208416000      0.230073000
6       -1.223687000      0.792243000      0.517828000
6       -2.176372000      0.117930000     -0.252896000
6       -1.668338000      1.778776000      1.394281000
6       -3.529670000      0.430670000     -0.168186000
6       -3.019979000      2.102408000      1.472932000
6       -3.956021000      1.431332000      0.691753000
1       -0.970825000      2.301629000      2.034960000
1       -4.234676000     -0.117541000     -0.780875000
1       -3.342023000      2.880327000      2.154217000
1       -5.006157000      1.682556000      0.760870000
6       -1.669524000     -0.941380000     -1.147912000
7       -0.328808000     -0.992057000     -1.051446000
8        0.319717000     -1.894823000     -1.909227000
8       -2.384580000     -1.649007000     -1.891970000
6        0.354870000     -1.394079000     -3.249398000
1        0.840977000     -0.420953000     -3.290475000
1        0.938121000     -2.116022000     -3.815542000
1       -0.648419000     -1.319628000     -3.664201000
6        1.111380000     -1.650877000      1.448056000
6        0.054970000     -0.914378000      1.979633000
1        2.092273000     -1.487354000      1.874465000
1        0.200867000     -0.271050000      2.835228000
1       -0.950406000     -1.290168000      1.857232000
6        0.945535000     -2.987335000      0.807842000
1        1.650232000     -3.140536000     -0.004978000
1        1.143391000     -3.755495000      1.560993000
1       -0.059499000     -3.135672000      0.426309000
1        0.407611000      3.142430000     -0.326909000
1        2.788656000     -0.009618000     -2.048692000
1        3.752376000     -0.502827000      0.172969000
40
TSa, G at 298K = -958.88409664 a.u.; lowest frequency = -285.09 cm-1
6        2.594478000      0.459096000     -1.163506000
6        1.222497000      2.364042000     -0.476660000
6        1.602973000      2.116701000      0.868591000
1        1.178692000      2.710857000      1.662795000
6        3.056695000      0.291272000      0.149139000
6        2.545431000      1.117357000      1.183359000
6        1.684066000      1.515032000     -1.477221000
1        1.320499000      1.622232000     -2.487388000
1        2.836643000      0.951507000      2.208901000
44       0.837879000      0.157446000      0.161471000
6       -1.169357000      0.490079000      0.829002000
6       -2.078739000      0.045429000     -0.160054000
6       -1.572085000      1.564032000      1.639099000
6       -3.328773000      0.629432000     -0.294313000
6       -2.807699000      2.162998000      1.476237000
6       -3.702654000      1.691039000      0.517888000
1       -0.917044000      1.910762000      2.427378000
1       -3.996657000      0.258557000     -1.061152000
1       -3.083285000      2.994711000      2.112050000
1       -4.675119000      2.150573000      0.403967000
6       -1.618051000     -1.006980000     -1.092061000
7       -0.272564000     -1.032957000     -1.095322000
8        0.317185000     -2.004426000     -1.926295000
8       -2.380888000     -1.717027000     -1.783517000
6        0.372120000     -1.546934000     -3.279545000
1        0.968176000     -0.639074000     -3.363538000
1        0.850085000     -2.347023000     -3.839646000
1       -0.626963000     -1.367480000     -3.673375000
6        0.844001000     -1.475270000      1.476559000
6       -0.378255000     -0.773472000      1.841327000
1        1.668548000     -1.299183000      2.159554000
1       -0.316919000     -0.234870000      2.775045000
1       -1.253299000     -1.409791000      1.799103000
6        0.790572000     -2.901149000      1.014625000
1        1.684536000     -3.169774000      0.453682000
1        0.739987000     -3.566391000      1.882185000
1       -0.072180000     -3.101796000      0.387941000
1        0.493664000      3.127569000     -0.702457000
1        2.912092000     -0.224316000     -1.934595000
1        3.732346000     -0.517018000      0.384122000
40
IIa, G at 298K = -958.90713409 a.u.; lowest frequency = 17.37 cm-1
44       1.190133000      0.643593000     -0.026142000
6       -1.618434000     -1.063737000      0.918449000
6       -1.887821000     -0.657346000     -0.396168000
6       -2.553164000     -0.778741000      1.911226000
6       -3.084780000     -0.002009000     -0.681912000
6       -3.727272000     -0.096657000      1.626024000
6       -3.994189000      0.295525000      0.320349000
1       -2.351739000     -1.098612000      2.926118000
1       -3.293296000      0.280023000     -1.705312000
1       -4.433630000      0.119415000      2.416898000
1       -4.908530000      0.823082000      0.083175000
6       -0.981267000     -0.961827000     -1.549816000
7        0.312916000     -0.684159000     -1.345466000
8        1.127373000     -0.941342000     -2.488155000
8       -1.461366000     -1.452477000     -2.597777000
6        0.774666000     -0.720439000      1.472085000
6       -0.328600000     -1.736001000      1.271553000
1        0.671623000     -0.194538000      2.416142000
1       -0.459834000     -2.314809000      2.189711000
1       -0.041759000     -2.434144000      0.488849000
6        1.575667000     -2.295587000     -2.471462000
1        0.735590000     -2.987760000     -2.523698000
1        2.200164000     -2.412660000     -3.354243000
1        2.167169000     -2.501298000     -1.578930000
6        0.919422000      2.345776000     -1.482823000
6        0.154553000      2.324974000      0.858947000
6        1.505522000      2.383926000      1.286853000
1        1.748059000      2.348950000      2.338040000
6        2.250065000      2.395908000     -1.071577000
6        2.534594000      2.350476000      0.323824000
6       -0.134315000      2.283426000     -0.521985000
1       -1.152525000      2.159258000     -0.852964000
1        3.560752000      2.283976000      0.654500000
6        2.157760000     -1.097369000      1.123031000
1        2.917016000     -0.824775000      1.846844000
1        2.273287000     -2.125972000      0.790904000
1        2.549684000     -0.559719000      0.130531000
1        0.681066000      2.260127000     -2.532026000
1        3.051640000      2.384365000     -1.793302000
1       -0.646203000      2.259184000      1.579705000
40
TS2a, G at 298K = -958.90558748 a.u.; lowest frequency = -680.80 cm-1
6        3.291841000     -0.215279000     -0.359731000
6        1.674870000      0.779054000     -1.870208000
6        1.155245000      1.559833000     -0.795939000
1        0.289099000      2.180501000     -0.954774000
6        2.810480000      0.579712000      0.701481000
6        1.739271000      1.480365000      0.474156000
6        2.761903000     -0.073243000     -1.670916000
1        3.137711000     -0.680110000     -2.479971000
1        1.322406000      2.044515000      1.294728000
44       1.134690000     -0.586051000     -0.140436000
6       -1.683970000      0.402606000      1.469005000
6       -1.956137000      0.623660000      0.112697000
6       -1.842357000      1.456697000      2.364253000
6       -2.408805000      1.871868000     -0.307029000
6       -2.256898000      2.710283000      1.935241000
6       -2.542968000      2.918789000      0.591922000
1       -1.637108000      1.288834000      3.414478000
1       -2.643781000      2.020894000     -1.352922000
1       -2.365673000      3.517374000      2.647903000
1       -2.874628000      3.889476000      0.247635000
6       -1.886590000     -0.490028000     -0.888160000
7       -0.703285000     -1.110394000     -0.953956000
8       -0.749506000     -2.288974000     -1.754007000
8       -2.907998000     -0.776085000     -1.555074000
6       -0.244599000     -2.036955000     -3.060304000
1        0.811854000     -1.767371000     -3.026485000
1       -0.361454000     -2.969569000     -3.607822000
1       -0.808511000     -1.246767000     -3.557391000
6        0.313005000     -1.063091000      1.749884000
6       -1.178875000     -0.928410000      1.939927000
1        0.885706000     -0.508998000      2.484482000
1       -1.405743000     -1.042844000      3.002471000
1       -1.689759000     -1.733885000      1.417287000
6        0.902563000     -2.269697000      1.261755000
1        1.834509000     -2.605505000      1.696141000
1        0.227001000     -3.076609000      1.003526000
1        1.378196000     -2.199929000     -0.184441000
1        1.190550000      0.819919000     -2.833408000
1        4.073801000     -0.935317000     -0.171281000
1        3.221432000      0.461830000      1.692506000
40
IIIa, G at 298K = -958.91041967 a.u.; lowest frequency = 25.47 cm-1
6        3.407435000     -0.095149000     -0.368099000
6        1.856355000      0.704367000     -2.075272000
6        1.261514000      1.580345000     -1.120252000
1        0.412483000      2.179717000     -1.406011000
6        2.779588000      0.743945000      0.576328000
6        1.755354000      1.643333000      0.179763000
6        2.952916000     -0.086534000     -1.708385000
1        3.394414000     -0.757396000     -2.429519000
1        1.282703000      2.282049000      0.910332000
44       1.238771000     -0.568514000     -0.329644000
6       -1.624956000      0.559277000      1.283439000
6       -1.842991000      0.816603000     -0.074212000
6       -1.809367000      1.590585000      2.201751000
6       -2.262037000      2.084997000     -0.475049000
6       -2.192657000      2.859534000      1.793635000
6       -2.418497000      3.108568000      0.445161000
1       -1.647639000      1.390613000      3.253991000
1       -2.459364000      2.263326000     -1.523669000
1       -2.324119000      3.646716000      2.524346000
1       -2.725345000      4.091883000      0.114218000
6       -1.756481000     -0.247627000     -1.124482000
7       -0.627591000     -0.971295000     -1.144580000
8       -0.628418000     -1.903953000     -2.221014000
8       -2.727741000     -0.402305000     -1.900561000
6       -1.010786000     -3.188346000     -1.746086000
1       -2.004864000     -3.163704000     -1.297971000
1       -1.018319000     -3.839998000     -2.617181000
1       -0.290729000     -3.567870000     -1.018384000
6        0.373490000     -0.842716000      1.657066000
6       -1.124688000     -0.774050000      1.744636000
1        0.873810000     -0.126437000      2.296782000
1       -1.411217000     -0.927318000      2.788245000
1       -1.564105000     -1.580613000      1.163758000
6        1.068339000     -2.001164000      1.297451000
1        2.055494000     -2.194776000      1.693360000
1        0.508068000     -2.885402000      1.030892000
1        1.485846000     -2.032207000     -0.841947000
1        1.454906000      0.646384000     -3.074177000
1        4.209242000     -0.749371000     -0.065240000
1        3.101184000      0.714504000      1.606582000
44
IIb, G at 298K = -1127.54476288 a.u.; lowest frequency = 23.92 cm-1
6        2.847784000      0.732280000      0.172478000
6        1.415729000      1.904997000     -1.420084000
6        1.009537000      2.785343000     -0.409240000
6        2.342010000      1.560791000      1.210576000
6        1.457935000      2.615416000      0.920166000
6        2.339963000      0.865565000     -1.117404000
1        2.650559000      0.178984000     -1.888143000
1        1.111873000      3.266223000      1.706142000
44       0.515218000      0.694845000      0.270218000
6       -1.432083000      1.341950000      0.439040000
6       -2.378355000      0.614747000     -0.291032000
6       -1.878728000      2.417892000      1.201478000
6       -3.724713000      0.966495000     -0.285252000
6       -3.223300000      2.778959000      1.201719000
6       -4.151103000      2.057644000      0.456357000
1       -1.188374000      2.984404000      1.811848000
1       -4.424469000      0.376129000     -0.863783000
1       -3.546573000      3.626483000      1.793505000
1       -5.195637000      2.339689000      0.463510000
6       -1.877517000     -0.552021000     -1.045981000
7       -0.543103000     -0.638708000     -0.882449000
8        0.102023000     -1.667037000     -1.588789000
8       -2.588621000     -1.315256000     -1.734355000
6        0.231684000     -1.342917000     -2.975939000
1        0.744488000     -0.392146000     -3.107685000
1        0.829347000     -2.141746000     -3.407700000
1       -0.741844000     -1.302905000     -3.460542000
6        0.860696000     -1.068410000      1.659901000
6       -0.227129000     -0.288168000      2.054179000
1        1.835818000     -0.914875000      2.088105000
1       -0.109300000      0.392040000      2.883061000
1       -1.222261000     -0.689479000      1.929027000
7        0.717111000     -2.332680000      1.109012000
1       -0.205854000     -2.604518000      0.812199000
6        1.771470000     -3.070569000      0.653477000
8        2.938793000     -2.714933000      0.824731000
1        1.018694000      2.008524000     -2.416735000
6        1.413478000     -4.344196000     -0.051512000
1        1.764711000     -4.280352000     -1.079662000
1        1.931576000     -5.174900000      0.422810000
1        0.346635000     -4.545345000     -0.060554000
1        2.660088000      1.399453000      2.229294000
1        3.522394000     -0.075527000      0.406504000
1        0.279345000      3.547832000     -0.632495000
44
TSb, G at 298K = -1127.51104117 a.u.; lowest frequency = -289.07 cm-1
6        2.882065000      0.656173000      0.216946000
6        1.618629000      1.826763000     -1.533746000
6        1.157978000      2.755146000     -0.607051000
6        2.364409000      1.561373000      1.177660000
6        1.475532000      2.575074000      0.765454000
6        2.469497000      0.756060000     -1.119069000
1        2.789463000      0.015478000     -1.834361000
1        1.045356000      3.232940000      1.504075000
44       0.653096000      0.609227000      0.155268000
6       -1.355270000      1.064966000      0.745626000
6       -2.250936000      0.631603000     -0.260135000
6       -1.723885000      2.187865000      1.502884000
6       -3.452829000      1.287624000     -0.473424000
6       -2.911584000      2.854174000      1.263030000
6       -3.791272000      2.402169000      0.281509000
1       -1.081199000      2.522829000      2.306203000
1       -4.110593000      0.928993000     -1.254546000
1       -3.162630000      3.723707000      1.856750000
1       -4.726407000      2.916584000      0.106754000
6       -1.825902000     -0.496133000     -1.118905000
7       -0.485190000     -0.617930000     -1.053582000
8        0.066760000     -1.693594000     -1.774184000
8       -2.607275000     -1.190927000     -1.802044000
6        0.249222000     -1.345064000     -3.149245000
1        0.908873000     -0.484656000     -3.250016000
1        0.711159000     -2.213404000     -3.612285000
1       -0.704832000     -1.133557000     -3.629124000
6        0.546834000     -0.953327000      1.541850000
6       -0.660042000     -0.204679000      1.833918000
1        1.366061000     -0.847209000      2.236422000
1       -0.598013000      0.350874000      2.756510000
1       -1.554200000     -0.814111000      1.793307000
7        0.432206000     -2.293937000      1.116582000
1       -0.411164000     -2.561168000      0.637271000
6        1.481688000     -3.148250000      1.063187000
8        2.603175000     -2.850655000      1.492741000
1        1.297345000      1.883787000     -2.562314000
6        1.197725000     -4.490811000      0.448466000
1        1.766120000     -4.577571000     -0.476596000
1        1.543589000     -5.273953000      1.119293000
1        0.146339000     -4.650816000      0.224846000
1        2.610391000      1.448657000      2.222162000
1        3.512535000     -0.162213000      0.527087000
1        0.471940000      3.532956000     -0.905898000
44
IIb, G at 298K = -1127.54947778 a.u.; lowest frequency = 18.13 cm-1
44       0.849297000      0.872000000     -0.137654000
6       -1.979680000     -0.788411000      0.778943000
6       -2.282768000     -0.328515000     -0.509917000
6       -2.873714000     -0.517751000      1.813463000
6       -3.479378000      0.352075000     -0.732797000
6       -4.043642000      0.193844000      1.592245000
6       -4.350025000      0.629207000      0.308780000
1       -2.645101000     -0.877728000      2.808970000
1       -3.716062000      0.673249000     -1.738404000
1       -4.718043000      0.396267000      2.413968000
1       -5.263817000      1.176881000      0.120062000
6       -1.407636000     -0.595117000     -1.695171000
7       -0.104439000     -0.362727000     -1.500617000
8        0.690993000     -0.622222000     -2.652899000
8       -1.921538000     -1.020797000     -2.757773000
6        0.451989000     -0.567423000      1.322036000
6       -0.712577000     -1.523639000      1.064774000
1        0.275867000     -0.065258000      2.274426000
1       -0.854133000     -2.160296000      1.944091000
1       -0.451248000     -2.173433000      0.232887000
6        1.007944000     -2.010707000     -2.728499000
1        0.109879000     -2.612440000     -2.865147000
1        1.655565000     -2.120141000     -3.595753000
1        1.538599000     -2.337898000     -1.835166000
7        1.682703000     -1.355143000      1.461451000
1        1.745844000     -2.075973000      2.165892000
6        2.647634000     -1.233655000      0.574436000
8        2.559388000     -0.350844000     -0.330944000
6        0.493799000      2.746434000     -1.405717000
6       -0.289169000      2.366185000      0.902710000
6        1.055330000      2.457180000      1.367386000
1        1.284284000      2.310089000      2.411986000
6        1.809468000      2.778595000     -0.958616000
6        2.089595000      2.605105000      0.433058000
6       -0.557662000      2.490278000     -0.476574000
1       -1.565620000      2.358694000     -0.833977000
1        3.115792000      2.549600000      0.764746000
1       -1.093095000      2.152629000      1.590629000
1        2.623447000      2.863364000     -1.662638000
1        0.274732000      2.798551000     -2.461289000
6        3.851798000     -2.108969000      0.633961000
1        3.792781000     -2.837400000      1.436175000
1        3.965469000     -2.631045000     -0.313648000
1        4.737151000     -1.492696000      0.776125000
53
B1, G at 298K = -1154.09668238 a.u.; lowest frequency = 20.20 cm-1
6        1.782889000     -1.217129000     -0.028936000
6        1.376675000      1.225767000      0.005957000
6        1.101804000      1.153717000      1.396045000
1        0.785491000      2.029896000      1.934075000
6        1.250525000     -1.295408000      1.303577000
6        1.016997000     -0.091364000      2.028222000
6        1.822469000      0.029170000     -0.648292000
1        2.095794000      0.067884000     -1.691132000
6        1.351857000      2.544854000     -0.749559000
6        2.805626000      3.018409000     -0.881145000
1        3.261526000      3.155933000      0.098460000
1        3.407192000      2.303922000     -1.440858000
1        2.837508000      3.971504000     -1.407959000
6        0.741768000      2.371383000     -2.142649000
1        1.309353000      1.686326000     -2.767274000
1       -0.279960000      2.000924000     -2.076739000
1        0.723853000      3.333992000     -2.650870000
6        0.542021000      3.606336000     -0.007595000
1       -0.472727000      3.262529000      0.188447000
1        1.000355000      3.887911000      0.937934000
1        0.481968000      4.504981000     -0.618359000
1        0.644273000     -0.153143000      3.039768000
6        2.103048000     -2.458648000     -0.812013000
6        1.054997000     -2.616566000      1.976158000
6        0.954611000     -3.766947000      0.991288000
6        2.130458000     -3.724938000      0.030069000
1        3.056750000     -2.314043000     -1.320738000
1        1.351969000     -2.561823000     -1.595823000
1        0.183043000     -2.563191000      2.627111000
1        1.917927000     -2.780120000      2.630712000
1        0.932776000     -4.711509000      1.533950000
1        0.017879000     -3.694056000      0.435198000
1        2.126044000     -4.593230000     -0.628412000
1        3.059291000     -3.770828000      0.603964000
44      -0.241222000     -0.180501000      0.265656000
6       -2.026182000      0.348945000      1.127061000
6       -3.144659000     -0.129832000      0.430417000
6       -2.261992000      1.137285000      2.250773000
6       -4.442556000      0.158501000      0.823220000
6       -3.562830000      1.432804000      2.659226000
6       -4.654115000      0.947219000      1.949740000
1       -1.435331000      1.533998000      2.826583000
1       -5.277207000     -0.230974000      0.253617000
1       -3.722504000      2.046108000      3.537715000
1       -5.660946000      1.180115000      2.269785000
6       -2.855938000     -0.977609000     -0.756926000
7       -1.485606000     -1.084764000     -0.942034000
8       -1.135574000     -1.983027000     -1.978052000
8       -3.709225000     -1.505869000     -1.468074000
6       -0.784939000     -1.256839000     -3.156674000
1        0.053238000     -0.588375000     -2.964041000
1       -0.495292000     -2.006355000     -3.888677000
1       -1.633174000     -0.683322000     -3.531901000
53
B2, G at 298K = -1154.09668238 a.u.; lowest frequency = 22.07 cm-1
6        1.298875000      1.376568000      0.376723000
6        1.452731000     -1.048014000      0.825883000
6        1.978275000     -1.234383000     -0.498296000
1        2.185392000     -2.229246000     -0.858344000
6        1.628562000      1.127322000     -0.992715000
6        2.091029000     -0.166559000     -1.376143000
6        1.235562000      0.285384000      1.260088000
1        0.864156000      0.467962000      2.254306000
6        1.281314000     -2.242689000      1.749119000
6        2.684174000     -2.670761000      2.201084000
1        3.301109000     -2.973069000      1.356273000
1        3.191669000     -1.858871000      2.720569000
1        2.610877000     -3.516574000      2.883782000
6        0.441224000     -1.899013000      2.976721000
1        0.929722000     -1.168125000      3.617839000
1       -0.536229000     -1.512351000      2.693144000
1        0.288573000     -2.798532000      3.569992000
6        0.601712000     -3.402539000      1.016323000
1       -0.383886000     -3.108033000      0.659539000
1        1.178437000     -3.755222000      0.164863000
1        0.482664000     -4.242640000      1.698628000
1        2.373282000     -0.342879000     -2.403287000
6        0.904001000      2.748663000      0.847750000
6        1.615597000      2.234741000     -1.998554000
6        0.798453000      3.433823000     -1.554555000
6        1.214879000      3.848162000     -0.154711000
1        1.400900000      2.943446000      1.798969000
1       -0.164817000      2.748053000      1.061352000
1        1.275489000      1.848030000     -2.958118000
1        2.655586000      2.544540000     -2.147152000
1        0.939410000      4.251988000     -2.260187000
1       -0.264000000      3.180722000     -1.564943000
1        0.709419000      4.764832000      0.148153000
1        2.286240000      4.062969000     -0.151160000
44      -0.001518000     -0.197795000     -0.498542000
6       -1.834047000      0.269767000      0.308145000
6       -2.911327000     -0.163634000     -0.480004000
6       -2.142468000      0.913706000      1.503727000
6       -4.231782000      0.053677000     -0.119385000
6       -3.467079000      1.138313000      1.881114000
6       -4.513071000      0.717195000      1.071156000
1       -1.356441000      1.245039000      2.169448000
1       -5.030723000     -0.297208000     -0.760608000
1       -3.679213000      1.643178000      2.815673000
1       -5.538596000      0.894405000      1.366517000
6       -2.553555000     -0.902334000     -1.720005000
7       -1.173620000     -0.989738000     -1.837914000
8       -0.745982000     -1.742768000     -2.958212000
8       -3.360202000     -1.372920000     -2.519763000
6       -0.546772000     -0.877622000     -4.078257000
1       -1.484026000     -0.419090000     -4.393601000
1        0.179963000     -0.101783000     -3.837840000
1       -0.159926000     -1.508090000     -4.874581000
75
B1-left, G at 298K = -1558.29255437 a.u.; lowest frequency = -265.59 cm-1
6        0.828930000     -1.394594000      2.384255000
6        1.922110000      0.329395000      0.935359000
6        1.207966000      1.320063000      1.663534000
1        1.295938000      2.363607000      1.411322000
6        0.232265000     -0.399608000      3.159022000
6        0.362177000      0.950467000      2.725721000
6        1.623065000     -1.006389000      1.257689000
1        2.066459000     -1.794626000      0.671195000
6        2.982438000      0.654606000     -0.103414000
6        4.336322000      0.283747000      0.521347000
1        4.505446000      0.831451000      1.447979000
1        4.393910000     -0.780964000      0.740817000
1        5.141470000      0.531290000     -0.169638000
6        2.772261000     -0.155118000     -1.382225000
1        2.828274000     -1.227275000     -1.210317000
1        1.803888000      0.065084000     -1.818007000
1        3.542235000      0.101616000     -2.107930000
6        3.002771000      2.137737000     -0.463233000
1        2.061467000      2.458391000     -0.902550000
1        3.219456000      2.763963000      0.400407000
1        3.785523000      2.315419000     -1.198648000
1       -0.176674000      1.723076000      3.253644000
6        0.620841000     -2.852239000      2.670423000
6       -0.596506000     -0.727267000      4.356160000
6       -1.091245000     -2.162475000      4.356535000
6        0.052455000     -3.115123000      4.055698000
1        1.563992000     -3.382189000      2.530095000
1       -0.062257000     -3.249335000      1.917092000
1       -1.428106000     -0.027769000      4.421940000
1        0.020546000     -0.547868000      5.242222000
1       -1.544073000     -2.394066000      5.320457000
1       -1.872493000     -2.275610000      3.602895000
1       -0.278427000     -4.151679000      4.120007000
1        0.835430000     -2.986931000      4.806994000
44      -0.324394000     -0.041309000      0.877879000
6       -2.403384000      0.031379000      1.381653000
6       -3.016995000     -1.190648000      1.010941000
6       -2.951775000      0.721842000      2.474844000
6       -4.122674000     -1.668817000      1.695595000
6       -4.042383000      0.224122000      3.165196000
6       -4.643861000     -0.969522000      2.775389000
1       -2.531089000      1.675869000      2.762770000
1       -4.557240000     -2.609639000      1.383217000
1       -4.434620000      0.779288000      4.007696000
1       -5.503572000     -1.350041000      3.309958000
6       -2.410101000     -1.960043000     -0.097261000
7       -1.130852000     -1.567121000     -0.263649000
8       -0.479008000     -2.121878000     -1.388826000
8       -3.011583000     -2.840799000     -0.747759000
6        0.084229000     -3.398963000     -1.093063000
1       -0.683836000     -4.105655000     -0.782974000
1        0.541335000     -3.736165000     -2.020285000
1        0.847802000     -3.322566000     -0.321076000
6       -0.800083000      1.199795000     -0.730211000
6       -2.023176000      1.200679000      0.084769000
1       -0.205140000      2.098715000     -0.701532000
1       -2.175678000      2.129786000      0.612179000
1       -2.895686000      0.919999000     -0.491101000
7       -0.889798000      0.719573000     -2.060738000
1       -1.390511000     -0.139644000     -2.202225000
6       -0.285911000      1.291657000     -3.123888000
8        0.393725000      2.321847000     -3.019836000
6       -0.450300000      0.582297000     -4.477634000
6       -0.696172000      1.649798000     -5.544540000
1       -1.632032000      2.178380000     -5.363514000
1        0.108654000      2.379133000     -5.560312000
1       -0.757172000      1.180785000     -6.525481000
6       -1.595091000     -0.428064000     -4.509610000
1       -1.687094000     -0.833652000     -5.515691000
1       -1.424371000     -1.274087000     -3.844446000
1       -2.548187000      0.032220000     -4.251288000
6        0.869877000     -0.142081000     -4.767638000
1        0.823537000     -0.612931000     -5.749066000
1        1.706988000      0.552909000     -4.761555000
1        1.062057000     -0.918266000     -4.028627000
75
B1-right, G at 298K = -1558.29101623 a.u.; lowest frequency = -244.96 cm-1
6        1.747837000      0.850961000     -0.513982000
6        0.378214000      2.899108000     -0.088751000
6        0.589155000      2.666818000      1.293585000
1        0.111632000      3.297650000      2.025281000
6        2.053370000      0.739588000      0.862321000
6        1.441679000      1.642706000      1.764257000
6        0.893677000      1.910613000     -0.940842000
1        0.663778000      1.954361000     -1.994559000
6       -0.373900000      4.094786000     -0.649020000
6        0.615158000      4.917284000     -1.487317000
1        1.461755000      5.243325000     -0.883742000
1        1.000104000      4.341586000     -2.327114000
1        0.120717000      5.803327000     -1.885071000
6       -1.533446000      3.633538000     -1.535580000
1       -1.189896000      3.036328000     -2.377309000
1       -2.240501000      3.036539000     -0.966330000
1       -2.058603000      4.499178000     -1.938254000
6       -0.928667000      4.986770000      0.457729000
1       -1.645441000      4.456755000      1.079941000
1       -0.137752000      5.377348000      1.096760000
1       -1.441409000      5.837571000      0.012087000
1        1.599517000      1.525126000      2.826099000
6        2.309241000     -0.105187000     -1.529397000
6        2.994284000     -0.310018000      1.363351000
6        3.213331000     -1.440637000      0.374679000
6        3.505314000     -0.884036000     -1.006802000
1        2.575551000      0.453253000     -2.427900000
1        1.523972000     -0.801230000     -1.822404000
1        2.651319000     -0.684970000      2.326726000
1        3.947801000      0.189779000      1.560167000
1        4.030255000     -2.073427000      0.721103000
1        2.323985000     -2.068399000      0.333768000
1        3.748564000     -1.685466000     -1.704364000
1        4.380580000     -0.231593000     -0.956201000
44      -0.190136000      0.727759000      0.596220000
6       -2.213679000      1.093131000      1.431235000
6       -3.144675000      0.871666000      0.390493000
6       -2.496779000      2.108506000      2.357147000
6       -4.306847000      1.622420000      0.311562000
6       -3.642238000      2.874943000      2.250964000
6       -4.563527000      2.625303000      1.236639000
1       -1.817678000      2.274669000      3.182883000
1       -4.994575000      1.432347000     -0.502057000
1       -3.827983000      3.661102000      2.971034000
1       -5.467536000      3.214346000      1.163061000
6       -2.794044000     -0.097364000     -0.673386000
7       -1.453492000     -0.205790000     -0.748473000
8       -0.973835000     -1.120098000     -1.713407000
8       -3.635399000     -0.670328000     -1.398483000
6       -1.026182000     -0.560670000     -3.029334000
1       -0.446820000      0.359313000     -3.084876000
1       -0.581795000     -1.309289000     -3.680348000
1       -2.053256000     -0.367653000     -3.331871000
6       -0.358300000     -1.029558000      1.695349000
6       -1.506481000     -0.312866000      2.245283000
1        0.471570000     -1.129421000      2.377820000
1       -1.314939000      0.075959000      3.234592000
1       -2.408976000     -0.913518000      2.233200000
7       -0.605490000     -2.277092000      1.062468000
1       -1.281269000     -2.284024000      0.319510000
6        0.063754000     -3.417177000      1.332807000
8        0.928214000     -3.482493000      2.217926000
6       -0.257925000     -4.631969000      0.448173000
6        0.907793000     -4.775963000     -0.538980000
1        0.980240000     -3.904411000     -1.188468000
1        1.853386000     -4.892239000     -0.013450000
1        0.753842000     -5.654179000     -1.165086000
6       -1.562960000     -4.500451000     -0.334494000
1       -1.749767000     -5.425912000     -0.876571000
1       -2.414174000     -4.326559000      0.323039000
1       -1.525594000     -3.703791000     -1.076579000
6       -0.334425000     -5.869739000      1.341783000
1       -0.493311000     -6.755755000      0.728760000
1        0.583109000     -6.003039000      1.908047000
1       -1.162217000     -5.794278000      2.046897000
75
B2-left, G at 298K = -1558.29021270 a.u.; lowest frequency = -237.87 cm-1
6        1.501895000      1.086498000      1.847345000
6        0.729375000     -1.266851000      2.194394000
6        1.258790000     -1.550809000      0.915653000
1        1.140786000     -2.537627000      0.498568000
6        2.105589000      0.736213000      0.617765000
6        1.951779000     -0.589371000      0.142857000
6        0.786268000      0.090238000      2.569759000
1        0.285873000      0.412940000      3.469144000
6        0.129893000     -2.357184000      3.065532000
6        1.282619000     -3.246366000      3.552212000
1        1.805195000     -3.707045000      2.715152000
1        2.005842000     -2.669299000      4.127741000
1        0.898946000     -4.043050000      4.189628000
6       -0.594406000     -1.778851000      4.278496000
1        0.082252000     -1.233730000      4.935020000
1       -1.398768000     -1.109280000      3.982106000
1       -1.030076000     -2.589633000      4.859788000
6       -0.865423000     -3.210057000      2.276128000
1       -1.678332000     -2.600286000      1.891452000
1       -0.399663000     -3.720366000      1.436632000
1       -1.287222000     -3.974367000      2.927792000
1        2.349629000     -0.863802000     -0.822425000
6        1.611230000      2.480870000      2.400050000
6        2.917100000      1.720265000     -0.167999000
6        2.775736000      3.160327000      0.300946000
6        2.790589000      3.241396000      1.816540000
1        1.689903000      2.422637000      3.485892000
1        0.690540000      3.030592000      2.194783000
1        2.675107000      1.626262000     -1.224954000
1        3.961356000      1.411502000     -0.063466000
1        3.580690000      3.757144000     -0.127472000
1        1.842918000      3.589228000     -0.069064000
1        2.756932000      4.279130000      2.147990000
1        3.724037000      2.817816000      2.195764000
44      -0.074808000      0.149606000      0.530101000
6       -2.059105000      0.766934000      1.319869000
6       -2.962826000     -0.254168000      0.950757000
6       -2.230060000      1.377491000      2.571244000
6       -3.989964000     -0.627809000      1.803762000
6       -3.241521000      0.979921000      3.425515000
6       -4.135934000     -0.016451000      3.041147000
1       -1.569239000      2.181935000      2.864807000
1       -4.659550000     -1.421227000      1.498691000
1       -3.342679000      1.456349000      4.391822000
1       -4.932618000     -0.319434000      3.706925000
6       -2.721281000     -0.979643000     -0.318984000
7       -1.405940000     -0.957081000     -0.598189000
8       -1.047075000     -1.531393000     -1.839118000
8       -3.622539000     -1.540371000     -0.979563000
6       -0.938967000     -2.952828000     -1.750411000
1       -0.705751000     -3.286975000     -2.758497000
1       -0.134626000     -3.245804000     -1.077809000
1       -1.875267000     -3.400374000     -1.422691000
6       -0.482271000      1.649985000     -0.857027000
6       -1.552673000      1.939216000      0.098281000
1        0.325100000      2.362974000     -0.863532000
1       -1.345496000      2.811634000      0.701200000
1       -2.521104000      2.031294000     -0.381986000
7       -0.873010000      1.364851000     -2.190018000
1       -1.706452000      0.817320000     -2.313718000
6       -0.081214000      1.557021000     -3.264731000
8        1.032211000      2.094033000     -3.172535000
6       -0.610877000      1.070047000     -4.621739000
6       -0.490337000      2.228557000     -5.614195000
1       -1.132380000      3.060407000     -5.324542000
1        0.532804000      2.590641000     -5.670335000
1       -0.793933000      1.897783000     -6.606582000
6       -2.058588000      0.587166000     -4.589206000
1       -2.361194000      0.296275000     -5.593744000
1       -2.186180000     -0.287830000     -3.953184000
1       -2.741646000      1.368126000     -4.256101000
6        0.293299000     -0.087564000     -5.061687000
1       -0.016624000     -0.445576000     -6.042941000
1        1.331785000      0.229587000     -5.124692000
1        0.228343000     -0.919092000     -4.361428000
75
B2-right, G at 298K = -1558.29109543 a.u.; lowest frequency = -254.03 cm-1
6        0.345791000      2.717070000     -0.508788000
6        1.679205000      1.267012000      1.036169000
6        1.966501000      0.427483000     -0.072563000
1        2.570314000     -0.455875000      0.049443000
6        0.597025000      1.849391000     -1.570809000
6        1.382530000      0.677440000     -1.321817000
6        0.798488000      2.344104000      0.788614000
1        0.517283000      2.985112000      1.609955000
6        2.375813000      1.133619000      2.383213000
6        3.385571000      2.289007000      2.469984000
1        4.087919000      2.256085000      1.637808000
1        2.885645000      3.255830000      2.454481000
1        3.953683000      2.214927000      3.396628000
6        1.389239000      1.247082000      3.546816000
1        0.823409000      2.175155000      3.523152000
1        0.682697000      0.421468000      3.552161000
1        1.935492000      1.221912000      4.488391000
6        3.139916000     -0.182084000      2.512449000
1        2.495532000     -1.049589000      2.391749000
1        3.945604000     -0.256794000      1.783682000
1        3.591929000     -0.236231000      3.501279000
1        1.560226000     -0.015816000     -2.129314000
6       -0.496389000      3.944178000     -0.656365000
6        0.040705000      2.115294000     -2.933467000
6       -1.160548000      3.043228000     -2.894888000
6       -0.829638000      4.292382000     -2.098319000
1        0.011568000      4.776264000     -0.165635000
1       -1.412779000      3.784815000     -0.084253000
1       -0.212730000      1.173346000     -3.412302000
1        0.833291000      2.560828000     -3.543056000
1       -1.459683000      3.300481000     -3.910752000
1       -2.002872000      2.524087000     -2.432953000
1       -1.659263000      4.999061000     -2.118507000
1        0.021800000      4.794602000     -2.563490000
44      -0.255820000      0.508635000      0.137802000
6       -2.142361000      1.159672000      0.865880000
6       -3.126452000      0.939742000     -0.128547000
6       -2.340215000      2.240134000      1.742128000
6       -4.241477000      1.757503000     -0.221525000
6       -3.452106000      3.056829000      1.633899000
6       -4.415108000      2.818685000      0.656535000
1       -1.624842000      2.417075000      2.533814000
1       -4.967067000      1.559170000     -1.000091000
1       -3.572785000      3.882929000      2.323072000
1       -5.285429000      3.455932000      0.578484000
6       -2.903474000     -0.179813000     -1.069222000
7       -1.592614000     -0.497720000     -1.086762000
8       -1.289821000     -1.690051000     -1.780350000
8       -3.812557000     -0.725873000     -1.729902000
6       -1.062760000     -1.471734000     -3.171085000
1       -0.107802000     -0.977076000     -3.344826000
1       -1.033127000     -2.462753000     -3.617977000
1       -1.868609000     -0.893613000     -3.618914000
6       -0.451104000     -1.127670000      1.411166000
6       -1.578397000     -0.262489000      1.781767000
1        0.391882000     -1.149216000      2.080944000
1       -1.459773000      0.191348000      2.752637000
1       -2.531331000     -0.768808000      1.693546000
7       -0.723716000     -2.428657000      0.931165000
1       -1.594460000     -2.567412000      0.448834000
6        0.214067000     -3.396152000      0.838671000
8        1.365747000     -3.228544000      1.263165000
6       -0.198505000     -4.720364000      0.180266000
6        0.608813000     -4.839137000     -1.117641000
1        0.365400000     -4.029395000     -1.803305000
1        1.677107000     -4.809314000     -0.915871000
1        0.379253000     -5.783014000     -1.610915000
6       -1.687375000     -4.819886000     -0.141378000
1       -1.899097000     -5.801661000     -0.561621000
1       -2.303332000     -4.707000000      0.750383000
1       -1.999004000     -4.082149000     -0.879043000
6        0.184014000     -5.855994000      1.132534000
1       -0.032340000     -6.815801000      0.665278000
1        1.242502000     -5.823421000      1.376340000
1       -0.383525000     -5.797371000      2.061287000
