Version2.5 2022-03-25T12:10:46Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 27-Jan-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC(CC1C=C)(C=C)C#C RHF 6-31G(d) (6D,7F) CC1CC(CC1C=C)(C=C)C#C C1[X(C12H16)] 78 C1 212 CC1CC(CC1C=C)(C=C)C#C C=CC1CC(CC1C)(C=C)C#C CC1CC(CC1C=C)(C=C)C#C InChIKey=VAVZNELDYUBELK-UHFFFAOYSA-N InChI=1S/C12H16/c1-5-11-9-12(6-2,7-3)8-10(11)4/h2,5,7,10-11H,1,3,8-9H2,4H3 InChI=1/C12H16/c1-5-11-9-12(6-2,7-3)8-10(11)4/h2,5,7,10-11H,1,3,8-9H2,4H3 CC1CC(CC1C=C)(C=C)C#C C01[X(C12H16)] 78 C1 212 CC1CC(CC1C=C)(C=C)C#C CC[C@@H]1CC(C[C@@H]1C)(CC)CC CC[C@@H]1CC(CC)(CC)C[C@@H]1C InChIKey=AEYLGCHTQWWJJU-WDEREUQCSA-N InChI=1S/C12H24/c1-5-11-9-12(6-2,7-3)8-10(11)4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1 InChI=1/C12H24/c1-5-11-9-12(6-2,7-3)8-10(11)4/h10-11H,5-9H2,1-4H3/t10-,11+/m0/s1 4.633702080586D+02 -2.438667681136D+03 679.9133018764 -463.6184088 1-A 2313.6623 44 168 212 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|17.561809|8.698739|6.720581|6.229423|6.591395|6.670971|5.818123|4.189177|4.165078|3.451652|6.417981|5.638769|0.302726|0.301158|0.500000| |8.939352|17.538474|8.798331|5.596982|5.665666|8.786588|6.406421|5.179405|4.367371|3.408319|4.349099|3.577410|0.214331|0.215063|0.173173|0.500000| |5.533144|8.848831|17.553311|8.761528|6.243709|6.834752|4.495212|3.776439|7.660561|5.365164|5.729675|4.336339|0.145861|0.123798|0.136807|0.225616|0.500000| |7.071776|8.647470|17.595341|8.624117|5.705355|5.672135|4.088062|3.319297|6.075495|4.843027|7.458678|5.749714|0.209129|0.141761|0.181064|0.195536|0.303578|0.500000| |4.524890|5.651276|5.755604|8.621928|17.581854|8.695823|6.432216|5.049767|7.467921|5.375317|6.051466|4.605834|0.103734|0.112581|0.134327|0.126307|0.144819|0.125051|0.500000| |6.236920|6.643119|6.136146|8.714771|17.589002|8.792974|7.119000|4.914857|5.702788|4.459990|7.665382|5.906314|0.133230|0.149667|0.214114|0.136019|0.135748|0.140598|0.304127|0.500000| |5.477749|8.933304|7.153443|6.682695|8.876834|17.507445|9.033324|7.339659|5.704965|4.100082|4.522845|3.563342|0.123771|0.140108|0.136754|0.224314|0.202162|0.142218|0.219806|0.174634|0.500000| |6.612663|6.400541|4.532135|4.604845|6.706935|8.642616|17.658078|9.214773|3.588555|2.941325|4.028618|3.502263|0.134214|0.212446|0.184249|0.150743|0.109039|0.107662|0.157082|0.208434|0.172977|0.500000| |4.002198|4.917725|3.869959|3.726218|4.818115|6.879439|9.079859|17.687799|3.383085|2.761811|3.010613|2.586167|0.093549|0.118131|0.101298|0.140782|0.107722|0.089619|0.133604|0.118934|0.219690|0.173933|0.500000| |3.936180|4.225713|3.285867|3.242722|4.234539|5.464643|9.095322|17.711153|2.846727|2.401737|2.800878|2.486720|0.091124|0.124550|0.102902|0.116095|0.086971|0.079343|0.114704|0.115966|0.144252|0.220179|0.289214|0.500000| |3.795231|5.100325|6.801668|8.730465|6.907315|5.790768|4.098590|3.588674|17.647660|9.215087|5.555139|4.195711|0.095648|0.091454|0.104639|0.125208|0.219250|0.146901|0.204960|0.141019|0.184658|0.099260|0.104585|0.083429|0.500000| |2.824181|3.331144|4.288788|5.423082|4.251917|3.492555|2.804014|2.520190|9.147229|17.712405|4.808633|4.088629|0.074573|0.069080|0.080925|0.083673|0.126516|0.109961|0.125968|0.102090|0.101510|0.072468|0.071725|0.061889|0.221626|0.500000| |3.220055|3.622062|4.822003|6.709350|4.729248|3.643148|2.914619|2.523929|9.080093|17.734957|7.343560|6.372951|0.085575|0.076665|0.096271|0.087313|0.128339|0.130439|0.130530|0.119763|0.098807|0.077873|0.069472|0.062369|0.173937|0.288750|0.500000| |3.908308|3.628096|4.219466|5.118871|4.229569|3.384757|2.927758|2.442334|4.218796|4.293844|8.486869|18.025338|0.106837|0.091885|0.131879|0.084858|0.098251|0.127181|0.104013|0.130133|0.083051|0.085409|0.063574|0.062314|0.095246|0.097536|0.145254|0.500000| 463.369844 -2438.664753 899.796675 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