166
4opt(TN120da), wB97XD/6-311G(d), E+ZPVE = -5365.613969 au, free E = -5365.733000 au
  Si                                                8.610380718170      6.498495310301      5.143408053425
  Si                                               10.308061120633      5.030261574750      4.654310108240
  C                                                 7.263354816674      7.008900040901      4.043101807602
  C                                                 6.399374147260      7.463406145583      3.325612236707
  C                                                 5.406003580097      8.105713172431      2.476349101843
  H                                                 4.412251475881      7.952587449850      2.910616038169
  H                                                 5.399292015310      7.618055995860      1.494597733493
  C                                                 5.681946973551      9.610738995122      2.313252990534
  H                                                 4.871438785885     10.041997857386      1.714881740107
  H                                                 5.637461174930     10.089136852713      3.297835246590
  C                                                 7.027852045953      9.909420681740      1.660570048507
  H                                                 7.092164819681      9.386776660900      0.696755062557
  H                                                 7.824840192809      9.491539862577      2.281661020323
  C                                                 7.257141189827     11.402715926290      1.438802224323
  H                                                 6.469584263006     11.788641097634      0.780060192209
  H                                                 7.140977409942     11.934749267895      2.392227018590
  C                                                 8.623960431966     11.736825437830      0.835471015968
  H                                                 8.775535452159     11.132218848056     -0.067338726601
  H                                                 8.622400519359     12.780609502593      0.503140886066
  C                                                 9.792997991096     11.524300968560      1.794648347424
  H                                                 9.701022352331     12.169778963483      2.674373051807
  H                                                10.747936899291     11.757116707006      1.315767387616
  H                                                 9.848220800822     10.492182847717      2.146951875025
  C                                                11.753635688567      5.244665024884      3.384433418214
  C                                                11.701701387481      3.880841372800      2.606923745628
  H                                                11.048779819663      3.949235611124      1.733867170393
  H                                                12.683411691492      3.607291482747      2.204985604427
  C                                                11.178933230631      2.757131092661      3.508514776679
  H                                                11.943366095889      2.514871329918      4.248969886329
  H                                                11.034498922313      1.845799656718      2.919971788637
  C                                                 9.866831592633      3.209138588360      4.220134193459
  Si                                               11.646998301826      6.713603558407      2.141354068055
  C                                                12.026078994340      6.056666496539      0.412033038754
  H                                                11.214823559360      5.450407058031     -0.000889295424
  H                                                12.935384350811      5.449845182594      0.383885060783
  H                                                12.173221994790      6.901261390627     -0.268918570002
  C                                                12.862640520967      8.131930600348      2.428850619672
  H                                                12.669497954258      8.869932793624      1.641727433674
  H                                                13.917065661054      7.861658657001      2.359990593523
  H                                                12.710274266910      8.641328716158      3.379947461756
  C                                                 9.996825659135      7.610332331555      2.032874936471
  H                                                 9.786388830288      8.198271479289      2.929199367444
  H                                                 9.134117676969      6.975059517598      1.846202916972
  H                                                10.065508714373      8.317510620466      1.198175416645
  Si                                               13.474209830794      5.316681956172      4.226089942358
  C                                                13.698235112969      6.861182539316      5.289098050677
  H                                                14.054096684745      6.588521389064      6.285836500882
  H                                                12.767419974760      7.415314983281      5.422167542552
  H                                                14.421384817575      7.552713458835      4.849418707320
  C                                                14.831892689630      5.235022092269      2.908265550836
  H                                                15.792808909185      5.484417743292      3.371634442149
  H                                                14.698417029539      5.906215931227      2.058801484757
  H                                                14.929887386070      4.220774034791      2.509717958616
  Si                                                9.564810861627      2.070165469929      5.716131952162
  C                                                13.867254213890      3.824816812744      5.310446466852
  H                                                14.820657700318      4.023306144469      5.814127032036
  H                                                13.999371174757      2.909474585313      4.727069155833
  H                                                13.129840756541      3.636964882123      6.089218370975
  C                                                 8.183897657938      2.647163352836      6.848870172852
  H                                                 8.218712681315      2.082136187497      7.785060819863
  H                                                 7.189185604814      2.512202002116      6.422291292523
  H                                                 8.294296360724      3.703978276004      7.096850140441
  C                                                 9.155174653881      0.312300158438      5.166478251704
  H                                                 9.098491406431     -0.332837551674      6.049913486210
  H                                                 9.926841951661     -0.103960677711      4.511719918466
  H                                                 8.197084103163      0.231718232511      4.646886869981
  C                                                11.103122032137      1.900151967685      6.789271123405
  H                                                11.414857188703      2.841614604534      7.243753406963
  H                                                11.960586867195      1.484438987766      6.253954469324
  H                                                10.870653143015      1.213293755904      7.609058650941
  Si                                                8.420738461426      3.063819277205      2.967977704197
  C                                                 8.249044254484      4.467081171921      1.723390520732
  H                                                 7.536084723921      4.136808730656      0.959048154073
  H                                                 9.171229130457      4.731970281929      1.203500809453
  H                                                 7.834290451213      5.369015783884      2.174402060741
  C                                                 6.730216256974      2.966140351419      3.788974073418
  H                                                 6.552370197063      3.801269781336      4.471447936791
  H                                                 6.561399523214      2.037475462320      4.338837299948
  H                                                 5.964569753515      3.023701193241      3.008024274419
  C                                                 8.664561093902      1.527291211573      1.898187370947
  H                                                 8.894506209094      0.619706649258      2.458585931462
  H                                                 9.463390871476      1.676620878284      1.164925933193
  H                                                 7.745896023767      1.340285343334      1.331878788984
  Si                                               10.595806263704      5.823582071174      6.802238271676
  Si                                                8.898125861241      7.291815806725      7.291336216861
  C                                                11.942832165201      5.313177340573      7.902544517499
  C                                                12.806812834614      4.858671235891      8.620034088393
  C                                                13.800183401777      4.216364209044      9.469297223257
  H                                                14.793935505993      4.369489931624      9.035030286931
  H                                                13.806894966564      4.704021385615     10.451048591607
  C                                                13.524240008323      2.711338386353      9.632393334566
  H                                                14.334748195989      2.280079524088     10.230764584993
  H                                                13.568725806944      2.232940528761      8.647811078511
  C                                                12.178334935921      2.412656699735     10.285076276593
  H                                                12.114022162193      2.935300720575     11.248891262543
  H                                                11.381346789065      2.830537518898      9.663985304777
  C                                                11.949045792048      0.919361455185     10.506844100777
  H                                                12.736602718868      0.533436283841     11.165586132891
  H                                                12.065209571932      0.387328113580      9.553419306510
  C                                                10.582226549909      0.585251943645     11.110175309132
  H                                                10.430651529715      1.189858533419     12.012985051701
  H                                                10.583786462515     -0.458532121118     11.442505439034
  C                                                 9.413188990778      0.797776412914     10.150997977676
  H                                                 9.505164629543      0.152298417992      9.271273273294
  H                                                 8.458250082583      0.564960674469     10.629878937484
  H                                                 9.357966181053      1.829894533758      9.798694450076
  C                                                 7.452551293307      7.077412356591      8.561212906887
  C                                                 7.504485594393      8.441236008675      9.338722579472
  H                                                 8.157407162211      8.372841770350     10.211779154707
  H                                                 6.522775290382      8.714785898728      9.740660720673
  C                                                 8.027253751243      9.564946288813      8.437131548422
  H                                                 7.262820885985      9.807206051557      7.696676438771
  H                                                 8.171688059561     10.476277724757      9.025674536463
  C                                                 9.339355389241      9.112938793115      7.725512131641
  Si                                                7.559188680049      5.608473823067      9.804292257045
  C                                                 7.180107987535      6.265410884936     11.533613286347
  H                                                 7.991363422515      6.871670323443     11.946535620525
  H                                                 6.270802631064      6.872232198881     11.561761264317
  H                                                 7.032964987084      5.420815990847     12.214564895102
  C                                                 6.343546460907      4.190146781127      9.516795705428
  H                                                 6.536689027616      3.452144587851     10.303918891426
  H                                                 5.289121320820      4.460418724473      9.585655731577
  H                                                 6.495912714964      3.680748665316      8.565698863345
  C                                                 9.209361322739      4.711745049920      9.912771388629
  H                                                 9.419798151586      4.123805902186      9.016446957656
  H                                                10.072069304905      5.347017863876     10.099443408128
  H                                                 9.140678267501      4.004566761009     10.747470908455
  Si                                                5.731977151080      7.005395425302      7.719556382742
  C                                                 5.507951868905      5.460894842159      6.656548274423
  H                                                 5.152090297130      5.733555992411      5.659809824218
  H                                                 6.438767007115      4.906762398194      6.523478782548
  H                                                 4.784802164300      4.769363922639      7.096227617780
  C                                                 4.374294292244      7.087055289206      9.037380774264
  H                                                 3.413378072689      6.837659638183      8.574011882952
  H                                                 4.507769952335      6.415861450248      9.886844840343
  H                                                 4.276299595804      8.101303346683      9.435928366485
  Si                                                9.641376120247     10.251911911546      6.229514372938
  C                                                 5.338932767984      8.497260568731      6.635199858248
  H                                                 4.385529281556      8.298771237006      6.131519293064
  H                                                 5.206815807117      9.412602796161      7.218577169267
  H                                                 6.076346225333      8.685112499352      5.856427954125
  C                                                11.022289323937      9.674914028639      5.096776152248
  H                                                10.987474300559     10.239941193977      4.160585505238
  H                                                12.017001377060      9.809875379358      5.523355032578
  H                                                10.911890621150      8.618099105471      4.848796184659
  C                                                10.051012327993     12.009777223037      6.779168073396
  H                                                10.107695575443     12.654914933149      5.895732838891
  H                                                 9.279345030213     12.426038059186      7.433926406635
  H                                                11.009102878711     12.090359148963      7.298759455120
  C                                                 8.103064949737     10.421925413790      5.156375201696
  H                                                 7.791329793171      9.480462776941      4.701892918138
  H                                                 7.245600114679     10.837638393709      5.691691855776
  H                                                 8.335533838859     11.108783625571      4.336587674160
  Si                                               10.785448520448      9.258258104269      8.977668620903
  C                                                10.957142727390      7.854996209553     10.222255804369
  H                                                11.670102257953      8.185268650819     10.986598171027
  H                                                10.034957851417      7.590107099546     10.742145515648
  H                                                11.371896530661      6.953061597590      9.771244264359
  C                                                12.475970724900      9.355937030055      8.156672251683
  H                                                12.653816784811      8.520807600139      7.474198388309
  H                                                12.644787458660     10.284601919155      7.606809025153
  H                                                13.241617228360      9.298376188234      8.937622050681
  C                                                10.541625887973     10.794786169901     10.047458954153
  H                                                10.311680772780     11.702370732216      9.487060393638
  H                                                 9.742796110399     10.645456503191     10.780720391907
  H                                                11.460290958107     10.981792038141     10.613767536116
136
6p(TN116db), wB97XD/6-311G(d)[heptane], E+ZPVE = -4972.787402 au, free E = -4972.896005 au
  Si                                               -1.331054133558     -0.036204068321     -0.148426239565
  Si                                                0.032654071593     -1.869939988902      0.095367941890
  C                                                -3.137542722239     -0.043985554198     -0.318778608211
  C                                                -4.345389218970     -0.001098395951     -0.400745606235
  C                                                -0.240126534784     -3.032633113961      1.601726422263
  C                                                 0.501936638482     -4.314767668018      1.114069022172
  H                                                 1.578514215595     -4.201529801145      1.253605881338
  H                                                 0.218072057126     -5.199359777203      1.692602189846
  C                                                 0.216742415279     -4.553479049967     -0.373211908213
  H                                                -0.811539864032     -4.907988561337     -0.471016608958
  H                                                 0.836039484671     -5.378895317537     -0.740973339337
  C                                                 0.446029284377     -3.241099809564     -1.206434728667
  Si                                                2.294165866112     -3.257800585076     -1.714854932714
  C                                                 3.489770773757     -3.434021522610     -0.267920971955
  H                                                 4.506380479625     -3.329386840958     -0.665069091127
  H                                                 3.430204618579     -4.419485569085      0.202038032272
  H                                                 3.368511149962     -2.673678031943      0.502416656606
  C                                                 2.655241752951     -4.809588838604     -2.739996200235
  H                                                 1.920725810827     -5.036728683020     -3.514086259305
  H                                                 2.734712823682     -5.691504838129     -2.097385953563
  H                                                 3.625085988468     -4.691914553301     -3.235842117391
  C                                                 2.805277801650     -1.718571137573     -2.682184728618
  H                                                 3.723202502009     -1.297999957686     -2.264237844717
  H                                                 2.049973363183     -0.931613164757     -2.648250867652
  H                                                 2.985292263598     -1.945119215790     -3.735876819108
  Si                                               -0.608521176060     -3.285620495945     -2.819178287412
  C                                                -1.188328542731     -5.060713650643     -3.102480551793
  H                                                -1.970056904356     -5.371332844406     -2.403496898821
  H                                                -0.372261185998     -5.784613474899     -3.024365388099
  H                                                -1.607683704039     -5.143981391237     -4.110423201091
  C                                                -2.144805924174     -2.199260041247     -2.858881989016
  H                                                -2.675952237473     -2.424239874578     -3.791207312700
  H                                                -1.908755677243     -1.133019126266     -2.881992039448
  H                                                -2.842399142965     -2.367530263562     -2.040738469167
  C                                                 0.292018272395     -2.786221595544     -4.404427522323
  H                                                -0.432716732350     -2.893475824262     -5.219585079850
  H                                                 1.154766590337     -3.401957511784     -4.661714829626
  H                                                 0.613038810974     -1.744615338980     -4.402118194548
  Si                                                0.559436407463     -2.446252713799      3.228081360207
  C                                                -0.037955261033     -0.764406414428      3.814972458423
  H                                                 0.655838475201     -0.374229301530      4.566476753538
  H                                                -1.031045470422     -0.789421022224      4.265867585610
  H                                                -0.066742192311     -0.046726730809      2.993627424775
  C                                                 0.244560006217     -3.680846096718      4.620034455114
  H                                                 0.573266501819     -4.690502814250      4.355354802254
  H                                                -0.806008151028     -3.737851829574      4.916298364441
  H                                                 0.814137295797     -3.375518820378      5.504262690372
  C                                                 2.434899310686     -2.326925651834      3.093574033371
  H                                                 2.774396399585     -1.568505716555      2.385183419307
  H                                                 2.909573477690     -3.274196370943      2.825187870319
  H                                                 2.823533808898     -2.040527275900      4.077179343940
  Si                                               -2.084440133196     -3.475984498904      1.883413858342
  C                                                -2.974086581781     -2.264889289366      3.016666717864
  H                                                -2.871840085186     -1.230839910089      2.677246674082
  H                                                -2.643274445583     -2.314484620026      4.056599525856
  H                                                -4.043116586903     -2.503064574320      3.004475397351
  C                                                -2.214847281676     -5.208417969332      2.622857013655
  H                                                -1.553952428547     -5.387194028826      3.472423941019
  H                                                -2.005310336124     -5.975766018227      1.870882582301
  H                                                -3.242974816438     -5.370534359203      2.964132963394
  C                                                -3.168913454514     -3.555043770196      0.345282795722
  H                                                -4.116370066141     -4.020595975234      0.640860910189
  H                                                -2.761350766215     -4.154321732407     -0.470451935813
  H                                                -3.408975360609     -2.564154248724     -0.039953526932
  Si                                                1.331054133558      0.036204068321      0.148426239565
  Si                                               -0.032654071593      1.869939988902     -0.095367941890
  C                                                 3.137542722239      0.043985554198      0.318778608211
  C                                                 4.345389218970      0.001098395951      0.400745606235
  C                                                 0.240126534784      3.032633113961     -1.601726422263
  C                                                -0.501936638482      4.314767668018     -1.114069022172
  H                                                -1.578514215595      4.201529801145     -1.253605881338
  H                                                -0.218072057126      5.199359777203     -1.692602189846
  C                                                -0.216742415279      4.553479049967      0.373211908213
  H                                                 0.811539864032      4.907988561337      0.471016608958
  H                                                -0.836039484671      5.378895317537      0.740973339337
  C                                                -0.446029284377      3.241099809564      1.206434728667
  Si                                               -2.294165866112      3.257800585076      1.714854932714
  C                                                -3.489770773757      3.434021522610      0.267920971955
  H                                                -4.506380479625      3.329386840958      0.665069091127
  H                                                -3.430204618579      4.419485569085     -0.202038032272
  H                                                -3.368511149962      2.673678031943     -0.502416656606
  C                                                -2.655241752951      4.809588838604      2.739996200235
  H                                                -1.920725810827      5.036728683020      3.514086259305
  H                                                -2.734712823682      5.691504838129      2.097385953563
  H                                                -3.625085988468      4.691914553301      3.235842117391
  C                                                -2.805277801650      1.718571137573      2.682184728618
  H                                                -3.723202502009      1.297999957686      2.264237844717
  H                                                -2.049973363183      0.931613164757      2.648250867652
  H                                                -2.985292263598      1.945119215790      3.735876819108
  Si                                                0.608521176060      3.285620495945      2.819178287412
  C                                                 1.188328542731      5.060713650643      3.102480551793
  H                                                 1.970056904356      5.371332844406      2.403496898821
  H                                                 0.372261185998      5.784613474899      3.024365388099
  H                                                 1.607683704039      5.143981391237      4.110423201091
  C                                                 2.144805924174      2.199260041247      2.858881989016
  H                                                 2.675952237473      2.424239874578      3.791207312700
  H                                                 1.908755677243      1.133019126266      2.881992039448
  H                                                 2.842399142965      2.367530263562      2.040738469167
  C                                                -0.292018272395      2.786221595544      4.404427522323
  H                                                 0.432716732350      2.893475824262      5.219585079850
  H                                                -1.154766590337      3.401957511784      4.661714829626
  H                                                -0.613038810974      1.744615338980      4.402118194548
  Si                                               -0.559436407463      2.446252713799     -3.228081360207
  C                                                 0.037955261033      0.764406414428     -3.814972458423
  H                                                -0.655838475201      0.374229301530     -4.566476753538
  H                                                 1.031045470422      0.789421022224     -4.265867585610
  H                                                 0.066742192311      0.046726730809     -2.993627424775
  C                                                -0.244560006217      3.680846096718     -4.620034455114
  H                                                -0.573266501819      4.690502814250     -4.355354802254
  H                                                 0.806008151028      3.737851829574     -4.916298364441
  H                                                -0.814137295797      3.375518820378     -5.504262690372
  C                                                -2.434899310686      2.326925651834     -3.093574033371
  H                                                -2.774396399585      1.568505716555     -2.385183419307
  H                                                -2.909573477690      3.274196370943     -2.825187870319
  H                                                -2.823533808898      2.040527275900     -4.077179343940
  Si                                                2.084440133196      3.475984498904     -1.883413858342
  C                                                 2.974086581781      2.264889289366     -3.016666717864
  H                                                 2.871840085186      1.230839910089     -2.677246674082
  H                                                 2.643274445583      2.314484620026     -4.056599525856
  H                                                 4.043116586903      2.503064574320     -3.004475397351
  C                                                 2.214847281676      5.208417969332     -2.622857013655
  H                                                 1.553952428547      5.387194028826     -3.472423941019
  H                                                 2.005310336124      5.975766018227     -1.870882582301
  H                                                 3.242974816438      5.370534359203     -2.964132963394
  C                                                 3.168913454514      3.555043770196     -0.345282795722
  H                                                 4.116370066141      4.020595975234     -0.640860910189
  H                                                 2.761350766215      4.154321732407      0.470451935813
  H                                                 3.408975360609      2.564154248724      0.039953526932
  C                                                 5.793599493075     -0.063961220567      0.496721143826
  H                                                 6.258133328280      0.301945632480     -0.422539494171
  H                                                 6.155150968836      0.548575146422      1.326315959336
  H                                                 6.123062888803     -1.093011593766      0.661275806267
  C                                                -5.793599493075      0.063961220567     -0.496721143826
  H                                                -6.155150968836     -0.548575146422     -1.326315959336
  H                                                -6.258133328280     -0.301945632480      0.422539494171
  H                                                -6.123062888803      1.093011593766     -0.661275806267
136
6c(TN117bb), wB97XD/6-311G(d)[heptane], E+ZPVE = -4972.790314 au, free E = -4972.897349 au
  Si                                               -1.270443952028      0.073947483656     -0.260878495385
  Si                                                0.103133829755      1.887382596035      0.096545600198
  C                                                -2.815720540426      0.191502341269     -1.196469486215
  C                                                -3.874773589161      0.287632270266     -1.774704689073
  C                                                 0.179284621581      3.267891998925     -1.256860817385
  C                                                 0.797535540580      4.431837825224     -0.416693216917
  H                                                 1.878328647798      4.302896225070     -0.341380926931
  H                                                 0.644344470133      5.404639522156     -0.894431030623
  C                                                 0.209701553680      4.446200148803      0.994499558336
  H                                                -0.824479726606      4.797233884705      0.927681469316
  H                                                 0.726994842055      5.190882295657      1.608592125763
  C                                                 0.267969537649      3.019223115567      1.647633074745
  Si                                                1.980855908730      2.782973020607      2.476651083424
  C                                                 3.451928578408      2.973007547261      1.316048225806
  H                                                 4.358291648322      2.825728255282      1.914430124819
  H                                                 3.535222934312      3.954532497844      0.844653673429
  H                                                 3.465027368253      2.213742009220      0.531677308257
  C                                                 2.256009032211      4.098248686158      3.804277907150
  H                                                 1.532952271660      4.067888642977      4.621562501152
  H                                                 2.239998088993      5.109633196832      3.386912768887
  H                                                 3.248551232121      3.951111250535      4.243569804466
  C                                                 2.169870357196      1.068680970647      3.236273465528
  H                                                 3.162993293377      0.668568976092      3.014188529202
  H                                                 1.447411483628      0.360899002640      2.827504495411
  H                                                 2.051697453462      1.071215931561      4.321687188606
  Si                                               -1.084789133345      2.960268161325      3.015148993706
  C                                                -1.359894916761      4.718045892166      3.650284642055
  H                                                -1.846209208022      5.362675584980      2.913084152858
  H                                                -0.431828648499      5.208259097873      3.955363633429
  H                                                -2.015264968013      4.680578701215      4.527019565709
  C                                                -2.786338814061      2.335602583105      2.492296016782
  H                                                -3.313257075040      1.998747792147      3.390947865971
  H                                                -2.764921513886      1.492301987237      1.800837177846
  H                                                -3.388754853781      3.122993098653      2.037782638031
  C                                                -0.634573250190      1.956801823248      4.547438715927
  H                                                -1.498600359786      1.991640619584      5.219771638244
  H                                                 0.217699080395      2.355988058607      5.100045457011
  H                                                -0.436415620652      0.906318800111      4.343262745008
  Si                                                1.326299058652      3.011958105502     -2.770944902899
  C                                                 1.032234764376      1.438973434183     -3.753614304193
  H                                                 1.811259451463      1.359818617153     -4.520176699189
  H                                                 0.068668107616      1.430549390002     -4.265021361426
  H                                                 1.088926091988      0.538323117458     -3.143597736074
  C                                                 1.175074827244      4.447517906025     -3.993315132390
  H                                                 1.397182380136      5.408537991317     -3.519692253634
  H                                                 0.205743468536      4.532713888160     -4.487945601334
  H                                                 1.925387741735      4.298359935711     -4.777803752434
  C                                                 3.147389095437      3.085309471319     -2.292297705054
  H                                                 3.431947994846      2.379359677773     -1.515646203929
  H                                                 3.448878519341      4.087720602432     -1.975432638095
  H                                                 3.736023079801      2.838919811734     -3.183331015731
  Si                                               -1.557994695518      3.811925352882     -1.878324478205
  C                                                -2.110449927372      2.869487976853     -3.413704223416
  H                                                -2.032769993392      1.788411729342     -3.285711202252
  H                                                -1.558824805142      3.147084525558     -4.314439030426
  H                                                -3.166327898988      3.097824818740     -3.595659857644
  C                                                -1.558803313076      5.658510569932     -2.276753516734
  H                                                -0.756835663719      5.985461880074     -2.939094975724
  H                                                -1.504001362778      6.259487915077     -1.363495445036
  H                                                -2.508512686583      5.907946768502     -2.762680824910
  C                                                -2.955795719979      3.659014604031     -0.629559193128
  H                                                -3.880868868606      3.971498858783     -1.127830984527
  H                                                -2.817593178482      4.323070925561      0.226856255863
  H                                                -3.118780034855      2.648269610391     -0.260960369242
  Si                                                1.270443952028     -0.073947483656     -0.260878495385
  Si                                               -0.103133829755     -1.887382596035      0.096545600198
  C                                                 2.815720540426     -0.191502341269     -1.196469486215
  C                                                 3.874773589161     -0.287632270266     -1.774704689073
  C                                                -0.267969537649     -3.019223115567      1.647633074745
  C                                                -0.209701553680     -4.446200148803      0.994499558336
  H                                                -0.726994842055     -5.190882295657      1.608592125763
  H                                                 0.824479726606     -4.797233884705      0.927681469316
  C                                                -0.797535540580     -4.431837825224     -0.416693216917
  H                                                -0.644344470133     -5.404639522156     -0.894431030623
  H                                                -1.878328647798     -4.302896225070     -0.341380926931
  C                                                -0.179284621581     -3.267891998925     -1.256860817385
  Si                                               -1.326299058652     -3.011958105502     -2.770944902899
  C                                                -3.147389095437     -3.085309471319     -2.292297705054
  H                                                -3.736023079801     -2.838919811734     -3.183331015731
  H                                                -3.448878519341     -4.087720602432     -1.975432638095
  H                                                -3.431947994846     -2.379359677773     -1.515646203929
  C                                                -1.175074827244     -4.447517906025     -3.993315132390
  H                                                -0.205743468536     -4.532713888160     -4.487945601334
  H                                                -1.397182380136     -5.408537991317     -3.519692253634
  H                                                -1.925387741735     -4.298359935711     -4.777803752434
  C                                                -1.032234764376     -1.438973434183     -3.753614304193
  H                                                -1.811259451463     -1.359818617153     -4.520176699189
  H                                                -1.088926091988     -0.538323117458     -3.143597736074
  H                                                -0.068668107616     -1.430549390002     -4.265021361426
  Si                                                1.557994695518     -3.811925352882     -1.878324478205
  C                                                 1.558803313076     -5.658510569932     -2.276753516734
  H                                                 1.504001362778     -6.259487915077     -1.363495445036
  H                                                 0.756835663719     -5.985461880074     -2.939094975724
  H                                                 2.508512686583     -5.907946768502     -2.762680824910
  C                                                 2.955795719979     -3.659014604031     -0.629559193128
  H                                                 3.880868868606     -3.971498858783     -1.127830984527
  H                                                 3.118780034855     -2.648269610391     -0.260960369242
  H                                                 2.817593178482     -4.323070925561      0.226856255863
  C                                                 2.110449927372     -2.869487976853     -3.413704223416
  H                                                 3.166327898988     -3.097824818740     -3.595659857644
  H                                                 1.558824805142     -3.147084525558     -4.314439030426
  H                                                 2.032769993392     -1.788411729342     -3.285711202252
  Si                                               -1.980855908730     -2.782973020607      2.476651083424
  C                                                -2.169870357196     -1.068680970647      3.236273465528
  H                                                -3.162993293377     -0.668568976092      3.014188529202
  H                                                -2.051697453462     -1.071215931561      4.321687188606
  H                                                -1.447411483628     -0.360899002640      2.827504495411
  C                                                -2.256009032211     -4.098248686158      3.804277907150
  H                                                -2.239998088993     -5.109633196832      3.386912768887
  H                                                -1.532952271660     -4.067888642977      4.621562501152
  H                                                -3.248551232121     -3.951111250535      4.243569804466
  C                                                -3.451928578408     -2.973007547261      1.316048225806
  H                                                -3.465027368253     -2.213742009220      0.531677308257
  H                                                -3.535222934312     -3.954532497844      0.844653673429
  H                                                -4.358291648322     -2.825728255282      1.914430124819
  Si                                                1.084789133345     -2.960268161325      3.015148993706
  C                                                 0.634573250190     -1.956801823248      4.547438715927
  H                                                 0.436415620652     -0.906318800111      4.343262745008
  H                                                -0.217699080395     -2.355988058607      5.100045457011
  H                                                 1.498600359786     -1.991640619584      5.219771638244
  C                                                 1.359894916761     -4.718045892166      3.650284642055
  H                                                 0.431828648499     -5.208259097873      3.955363633429
  H                                                 1.846209208022     -5.362675584980      2.913084152858
  H                                                 2.015264968013     -4.680578701215      4.527019565709
  C                                                 2.786338814061     -2.335602583105      2.492296016782
  H                                                 3.313257075040     -1.998747792147      3.390947865971
  H                                                 3.388754853781     -3.122993098653      2.037782638031
  H                                                 2.764921513886     -1.492301987237      1.800837177846
  C                                                 5.120544294905     -0.399931237455     -2.512728310702
  H                                                 5.841050148517     -1.018328515147     -1.971689680136
  H                                                 4.943358096455     -0.859544894946     -3.488877527933
  H                                                 5.566164572204      0.585121067882     -2.673406697411
  C                                                -5.120544294905      0.399931237455     -2.512728310702
  H                                                -5.841050148517      1.018328515147     -1.971689680136
  H                                                -4.943358096455      0.859544894946     -3.488877527933
  H                                                -5.566164572204     -0.585121067882     -2.673406697411
136
6c'(TN121bb), wB97XD/6-311G(d)[heptane], E+ZPVE = -4972.786789 au, free E = -4972.895845 au
  Si                                               -1.876461367697      0.034013722833     -0.124559427253
  Si                                               -3.826739073314     -1.928493545467      1.478730051435
  Si                                               -2.876110516473     -2.883232572513     -1.329013150227
  Si                                               -2.746438810114      2.423954041246     -2.000937833945
  Si                                               -3.114514799643      2.882198452370      1.095788294633
  Si                                                0.109406678163     -0.335576424525     -1.254801809382
  C                                                -3.221891377236     -1.345488386818     -0.247515237088
  C                                                -4.455002169202      0.864829009602     -0.388850609196
  H                                                -4.897469353410      0.787670094180      0.606002151370
  H                                                -5.165677406553      1.459143073237     -0.973592839137
  C                                                -4.356994181252     -0.547297531919     -0.961616816964
  H                                                -4.151284637291     -0.483212502216     -2.031878376356
  H                                                -5.325748152485     -1.049743509981     -0.872129386460
  C                                                -3.043990384923      1.559840516442     -0.316826567614
  C                                                 0.390994771982     -2.058414273595     -3.716733875593
  C                                                -4.295568052713     -4.129854307549     -1.227198522949
  H                                                -5.250204192221     -3.680942469473     -1.517971680290
  H                                                -4.428097780528     -4.599455407875     -0.250749978414
  H                                                -4.089365004247     -4.931595989137     -1.945576649829
  C                                                 0.274904438378     -1.377291334848     -2.723687575572
  C                                                -3.694248411626     -0.657992142151      2.859381317809
  H                                                -4.225268827291      0.270314372848      2.642058468463
  H                                                -2.663239129609     -0.418646804645      3.117527393496
  H                                                -4.158716241370     -1.088881662631      3.753881040382
  C                                                -1.299530875574     -3.803794091042     -0.862959646973
  H                                                -0.802884379111     -4.189647725540     -1.757395337979
  H                                                -1.514862073212     -4.650511357020     -0.206431657911
  H                                                -0.582069774542     -3.163855944882     -0.347061646532
  C                                                -5.670651185372     -2.326817105114      1.412168185814
  H                                                -5.955301281123     -3.008939298999      0.609830344977
  H                                                -6.268158070394     -1.415909325820      1.303688721376
  H                                                -5.966899421734     -2.790582558473      2.359267550460
  C                                                -2.085488713004      2.515322330770      2.630890065315
  H                                                -2.048417900575      3.425283426074      3.240076621788
  H                                                -1.056153908230      2.231798562145      2.412783992349
  H                                                -2.521441835457      1.729417200090      3.247499667922
  C                                                -2.651074879568      1.271033357880     -3.490787968172
  H                                                -2.550327219566      1.904379745279     -4.380056014871
  H                                                -3.543822029360      0.659521845162     -3.637479849263
  H                                                -1.782835526930      0.608179875916     -3.474659363245
  C                                                -4.219336502710      3.552644376999     -2.377735630702
  H                                                -4.704272589090      3.962513766516     -1.488819028116
  H                                                -4.984041711777      3.010761569807     -2.942529233552
  H                                                -3.902083625274      4.397915793354     -2.997107490256
  C                                                -2.888522383507     -2.428397765829     -3.159692093145
  H                                                -2.451191465292     -3.254566041799     -3.730900095409
  H                                                -2.324043377602     -1.532246401890     -3.407397159376
  H                                                -3.914841682756     -2.296552763396     -3.516280045787
  C                                                -2.660247538772      4.651277090462      0.603836300605
  H                                                -2.923686240446      5.282579957900      1.460078439781
  H                                                -3.214626875240      5.034612191528     -0.254911412383
  H                                                -1.598965404146      4.802460761601      0.417600630120
  C                                                -1.132225336890      3.394059176821     -2.053668874065
  H                                                -0.795858410364      3.476706615040     -3.092057216666
  H                                                -0.341510098288      2.882081914447     -1.501224725807
  H                                                -1.215400320319      4.405047580639     -1.654726382044
  C                                                -2.887256291633     -3.445010731334      2.085884023975
  H                                                -3.104829894810     -3.586725962632      3.150144270184
  H                                                -1.806485775306     -3.321742273615      1.993333157276
  H                                                -3.168494191563     -4.365835500160      1.570734387157
  C                                                -4.901531995186      3.068441320517      1.688101534478
  H                                                -5.286506902639      2.206493316841      2.238497081999
  H                                                -5.593573892556      3.269471994108      0.864796387361
  H                                                -4.947285721972      3.925637533193      2.367936339209
  Si                                                1.889013215252      0.156474177040      0.113697302939
  Si                                                3.182046090464      2.695438199085     -1.403137973853
  Si                                                2.266344860869      3.014648507102      1.599790598660
  Si                                                3.328560458222     -2.165596789198      1.800463396976
  Si                                                3.733375359985     -2.217271362874     -1.301711137397
  Si                                               -0.071167767276     -0.304709609106      1.259319570424
  C                                                 2.883074034948      1.787740794400      0.277239527657
  C                                                 4.599070914224     -0.116924197062      0.276033570287
  H                                                 4.997169242860      0.057464339630     -0.729202481015
  H                                                 5.430989851312     -0.547164805999      0.844002561255
  C                                                 4.223802528056      1.237589960591      0.876189289739
  H                                                 4.119829615321      1.108547850814      1.958635741407
  H                                                 5.048721838977      1.942082212256      0.741063134407
  C                                                 3.376017726078     -1.095133779315      0.210841429253
  C                                                -0.302973379657     -1.766164786396      3.889786389297
  C                                                 3.665366453217      4.238055911423      1.945659664692
  H                                                 4.435561259009      3.770598495609      2.566896169035
  H                                                 4.159664885711      4.613767592063      1.046714459581
  H                                                 3.286186862520      5.103665994252      2.498839754133
  C                                                -0.200656436841     -1.225711154711      2.811999748107
  C                                                 2.324649331294      1.954799416291     -2.905005908961
  H                                                 2.668494894645      2.504787131564     -3.788558943911
  H                                                 2.525291420933      0.901786408177     -3.079017028846
  H                                                 1.241301887517      2.081287330734     -2.853183718893
  C                                                 0.697372946912      3.918922959774      1.118006082733
  H                                                 0.186894972768      4.278946466339      2.015054109300
  H                                                 0.866344639183      4.776378808136      0.467729966337
  H                                                 0.009486190226      3.243622505815      0.606579281318
  C                                                 5.032726386045      2.775900482745     -1.766693175993
  H                                                 5.570098399368      3.367579334786     -1.019190702162
  H                                                 5.520660592846      1.800437734407     -1.828442967345
  H                                                 5.176469649872      3.271716970288     -2.732179366704
  C                                                 3.783695526014     -1.282998637078     -2.936157575234
  H                                                 4.247427481579     -1.946501664731     -3.674711984801
  H                                                 2.793306296090     -1.030098194498     -3.310226321040
  H                                                 4.391342797893     -0.374683396722     -2.902934589158
  C                                                 3.198184339936     -1.106073677442      3.349579531170
  H                                                 3.087798599270     -1.767936950399      4.215638907320
  H                                                 4.110193599429     -0.521012657164      3.505791167825
  H                                                 2.347858427910     -0.427939765022      3.355602478554
  C                                                 4.929976311923     -3.135963026697      2.074959358352
  H                                                 4.951471128153     -4.077395666204      1.521993276870
  H                                                 5.837797529739     -2.581199064965      1.824310829196
  H                                                 4.991394300859     -3.390354600671      3.138807125557
  C                                                 1.915752727817      2.239995760765      3.282907366576
  H                                                 1.615623027946      3.053855191082      3.953015428211
  H                                                 1.101869445962      1.511636888882      3.285486486497
  H                                                 2.791782027399      1.766758405661      3.731197629851
  C                                                 2.568444793504     -3.681422319100     -1.492624427935
  H                                                 2.592265519751     -4.023716233758     -2.532800853293
  H                                                 2.872181835845     -4.523426533699     -0.865589658906
  H                                                 1.532119066184     -3.440800983646     -1.256410415656
  C                                                 1.957122882048     -3.458561467163      1.769900970706
  H                                                 1.651286054428     -3.695475473385      2.792869846634
  H                                                 1.061009351453     -3.141835757109      1.235627177341
  H                                                 2.307494298383     -4.383591108160      1.306101842227
  C                                                 2.598203370400      4.492054677197     -1.497054114925
  H                                                 3.018473614296      4.902789029050     -2.422185849918
  H                                                 1.511903262689      4.560158147313     -1.588894250238
  H                                                 2.915355020873      5.145695211193     -0.683390416990
  C                                                 5.488700658605     -2.913164439884     -1.180826540571
  H                                                 6.230273130700     -2.141313753013     -0.954975883620
  H                                                 5.603891834079     -3.706993532514     -0.443393644826
  H                                                 5.755311008969     -3.337072298549     -2.155066616158
  C                                                -0.435035454158     -2.461243391901      5.158702795370
  H                                                -1.269740541106     -2.058961593276      5.738361539145
  H                                                -0.620086525896     -3.525960750996      4.992164986755
  H                                                 0.474605111463     -2.361495970844      5.756299019240
  C                                                 0.536250494094     -2.914572090666     -4.880658490148
  H                                                 0.503114564018     -3.966999371200     -4.585382428660
  H                                                -0.268030978293     -2.737421791349     -5.599039114475
  H                                                 1.490729417461     -2.732208120956     -5.381378140510
136
6c''(TN124bb), wB97XD/6-311G(d)[heptane], E+ZPVE = -4972.783104 au, free E = -4972.888189 au
  Si                                               -0.001789529906      1.316596867587      0.026563551419
  Si                                               -1.908954419203     -0.006953808013      0.173237584884
  Si                                                0.001789529906     -1.316596867587      0.026563551419
  Si                                                1.908954419203      0.006953808013      0.173237584884
  C                                                 0.017925076934      2.755035525009     -1.075154734196
  C                                                 0.054639261368      3.755681339566     -1.754750689393
  C                                                -0.017925076934     -2.755035525009     -1.075154734196
  C                                                -0.054639261368     -3.755681339566     -1.754750689393
  C                                                -3.128039594438     -0.007903972926      1.668000574397
  C                                                -3.241090306010     -0.018896441985     -1.245956580013
  C                                                 3.128039594438      0.007903972926      1.668000574397
  C                                                 3.241090306010      0.018896441985     -1.245956580013
  Si                                                2.842273817163      1.341115611133      3.005421714946
  Si                                                3.380014662188     -1.710221175891      2.514729219658
  Si                                                3.550575717255      1.735405589849     -2.077329810781
  Si                                                3.051997760119     -1.278173185921     -2.647352595744
  Si                                               -3.380014662188      1.710221175891      2.514729219658
  Si                                               -2.842273817163     -1.341115611133      3.005421714946
  Si                                               -3.550575717255     -1.735405589849     -2.077329810781
  Si                                               -3.051997760119      1.278173185921     -2.647352595744
  C                                                 2.830427191563      3.104330614421      2.348356135326
  H                                                 1.981640426279      3.306667371568      1.691074504193
  H                                                 3.741738674440      3.401106876652      1.828374650781
  H                                                 2.725859804179      3.765180252586      3.216177666044
  C                                                 4.271695243003      1.297660521785      4.238538576332
  H                                                 4.158779887801      2.121482988826      4.951018767709
  H                                                 5.235364191445      1.434394061051      3.737758428567
  H                                                 4.329624848653      0.374000139384      4.818449574892
  C                                                 1.213112191048      1.194258505176      3.915002277423
  H                                                 1.043863533826      2.111953472388      4.487825830925
  H                                                 1.143482723929      0.354765803940      4.604061364944
  H                                                 0.396892536806      1.102697245633      3.195399981173
  C                                                 2.449412228028     -1.946900726614      4.134581792400
  H                                                 1.366552172642     -1.899673144095      4.018459405476
  H                                                 2.734641043669     -1.244982174833      4.920401582117
  H                                                 2.690262196596     -2.951822298227      4.498314109888
  C                                                 5.208917912550     -1.943910051643      2.925368951684
  H                                                 5.317041452318     -2.863096344382      3.510962805633
  H                                                 5.633174235744     -1.128930068722      3.516688942792
  H                                                 5.824573088584     -2.062259072114      2.028661623386
  C                                                 2.943603421796     -3.226063819247      1.489377973526
  H                                                 3.087442243816     -4.105524159398      2.126964987605
  H                                                 3.602762182884     -3.347003347741      0.629370004891
  H                                                 1.912936422429     -3.255851156923      1.129931766096
  C                                                 4.463511690828      0.377911098698      0.933177470954
  H                                                 4.517643448594      1.457163688414      0.756671605737
  H                                                 5.340344351431      0.132554460561      1.535905075942
  C                                                 4.518975534219     -0.338288986324     -0.415959085841
  H                                                 4.570902849191     -1.417338294442     -0.231507926749
  H                                                 5.438098376580     -0.083967240255     -0.951547611134
  C                                                 3.382279544207      3.261149944195     -0.988990691208
  H                                                 3.375553094908      4.133947910473     -1.652124409375
  H                                                 4.241599492030      3.376940263961     -0.324831152265
  H                                                 2.475193016818      3.309270548349     -0.394207999337
  C                                                 5.353859550829      1.874603247410     -2.631372143749
  H                                                 5.731423626301      1.039646975668     -3.220677386340
  H                                                 6.020446660749      2.006949330467     -1.773524071461
  H                                                 5.448862602506      2.778213567985     -3.244228504222
  C                                                 2.459644901310      2.019073857123     -3.586723960527
  H                                                 2.771656950921      1.432465627095     -4.453551122127
  H                                                 2.535253137680      3.075015417165     -3.867900291375
  H                                                 1.406837803797      1.808932878227     -3.394996290070
  C                                                 1.428343543923     -1.161671226634     -3.589457205442
  H                                                 1.181709865742     -2.140482198969     -4.012091128983
  H                                                 1.477628704664     -0.446021238742     -4.411967236340
  H                                                 0.595003056651     -0.874034165571     -2.951066056484
  C                                                 3.280571637238     -3.040435698348     -2.026853941400
  H                                                 3.123586093402     -3.710074197788     -2.880297586336
  H                                                 2.574068465730     -3.333688272559     -1.254082486446
  H                                                 4.296899835237     -3.221404086224     -1.664588475792
  C                                                 4.427134834235     -1.129518448606     -3.936562595928
  H                                                 5.423424996063     -1.212854707601     -3.492306029561
  H                                                 4.396563817141     -0.214767762449     -4.531492727959
  H                                                 4.316505607347     -1.969110131368     -4.632152815028
  C                                                -3.280571637238      3.040435698348     -2.026853941400
  H                                                -2.574068465730      3.333688272559     -1.254082486446
  H                                                -4.296899835237      3.221404086224     -1.664588475792
  H                                                -3.123586093402      3.710074197788     -2.880297586336
  C                                                -1.428343543923      1.161671226634     -3.589457205442
  H                                                -1.181709865742      2.140482198969     -4.012091128983
  H                                                -1.477628704664      0.446021238742     -4.411967236340
  H                                                -0.595003056651      0.874034165571     -2.951066056484
  C                                                -4.427134834235      1.129518448606     -3.936562595928
  H                                                -5.423424996063      1.212854707601     -3.492306029561
  H                                                -4.396563817141      0.214767762449     -4.531492727959
  H                                                -4.316505607347      1.969110131368     -4.632152815028
  C                                                -5.353859550829     -1.874603247410     -2.631372143749
  H                                                -5.448862602506     -2.778213567985     -3.244228504222
  H                                                -5.731423626301     -1.039646975668     -3.220677386340
  H                                                -6.020446660749     -2.006949330467     -1.773524071461
  C                                                -2.459644901310     -2.019073857123     -3.586723960527
  H                                                -2.535253137680     -3.075015417165     -3.867900291375
  H                                                -1.406837803797     -1.808932878227     -3.394996290070
  H                                                -2.771656950921     -1.432465627095     -4.453551122127
  C                                                -3.382279544207     -3.261149944195     -0.988990691208
  H                                                -4.241599492030     -3.376940263961     -0.324831152265
  H                                                -2.475193016818     -3.309270548349     -0.394207999337
  H                                                -3.375553094908     -4.133947910473     -1.652124409375
  C                                                -4.518975534219      0.338288986324     -0.415959085841
  H                                                -4.570902849191      1.417338294442     -0.231507926749
  H                                                -5.438098376580      0.083967240255     -0.951547611134
  C                                                -4.463511690828     -0.377911098698      0.933177470954
  H                                                -4.517643448594     -1.457163688414      0.756671605737
  H                                                -5.340344351431     -0.132554460561      1.535905075942
  C                                                -2.943603421796      3.226063819247      1.489377973526
  H                                                -3.087442243816      4.105524159398      2.126964987605
  H                                                -3.602762182884      3.347003347741      0.629370004891
  H                                                -1.912936422429      3.255851156923      1.129931766096
  C                                                -2.449412228028      1.946900726614      4.134581792400
  H                                                -1.366552172642      1.899673144095      4.018459405476
  H                                                -2.734641043669      1.244982174833      4.920401582117
  H                                                -2.690262196596      2.951822298227      4.498314109888
  C                                                -5.208917912550      1.943910051643      2.925368951684
  H                                                -5.317041452318      2.863096344382      3.510962805633
  H                                                -5.633174235744      1.128930068722      3.516688942792
  H                                                -5.824573088584      2.062259072114      2.028661623386
  C                                                -4.271695243003     -1.297660521785      4.238538576332
  H                                                -4.158779887801     -2.121482988826      4.951018767709
  H                                                -5.235364191445     -1.434394061051      3.737758428567
  H                                                -4.329624848653     -0.374000139384      4.818449574892
  C                                                -2.830427191563     -3.104330614421      2.348356135326
  H                                                -1.981640426279     -3.306667371568      1.691074504193
  H                                                -3.741738674440     -3.401106876652      1.828374650781
  H                                                -2.725859804179     -3.765180252586      3.216177666044
  C                                                -1.213112191048     -1.194258505176      3.915002277423
  H                                                -1.043863533826     -2.111953472388      4.487825830925
  H                                                -1.143482723929     -0.354765803940      4.604061364944
  H                                                -0.396892536806     -1.102697245633      3.195399981173
  C                                                 0.099486007009      4.919819410484     -2.621040666250
  H                                                -0.852789674440      5.456074045214     -2.604346748894
  H                                                 0.887634266805      5.609912414268     -2.309095512825
  H                                                 0.303030031727      4.616078732431     -3.651938140622
  C                                                -0.099486007009     -4.919819410484     -2.621040666250
  H                                                 0.852789674440     -5.456074045214     -2.604346748894
  H                                                -0.887634266805     -5.609912414268     -2.309095512825
  H                                                -0.303030031727     -4.616078732431     -3.651938140622



