Version2.5 2022-04-06T15:57:08Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 12-Feb-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CCCC12CCC(C=C1)C=C2C RHF 6-31G(d) (6D,7F) CCCC12CCC(C=C1)C=C2C C1[X(C12H18)] 84 C1 216 CCCC12CCC(C=C1)C=C2C CCCC12CCC(C=C1)C=C2C CCCC12CCC(C=C1)C=C2C InChIKey=UXHWBHYKSGMNMV-UHFFFAOYSA-N InChI=1S/C12H18/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h4,7,9,11H,3,5-6,8H2,1-2H3 InChI=1/C12H18/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h4,7,9,11H,3,5-6,8H2,1-2H3 CCCC12CCC(C=C1)C=C2C C01[X(C12H18)] 84 C1 216 CCCC12CCC(C=C1)C=C2C CCC[C@]12CC[C@H](CC1)C[C@@H]2C CCCC12CCC(CC1)C[C@@H]2C InChIKey=DPGTYBHNSOCJTH-SDDRHHMPSA-N InChI=1S/C12H22/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m0/s1 InChI=1/C12H22/c1-3-6-12-7-4-11(5-8-12)9-10(12)2/h10-11H,3-9H2,1-2H3/t10-,11-,12+/m0/s1 4.646471991508D+02 -2.546448415577D+03 732.2935429166 -464.8548654 1-A 2201.0479 45 171 216 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12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1166.86020 2579.18284 3041.43211 0.99999 -0.00004 0.00540 0.00007 0.99999 -0.00543 -0.00540 0.00543 0.99997 1 0.07423 0.03358 0.02848 1.54666 0.69973 0.59339 103.56 168.63 199.56 215.49 341.03 347.33 385.04 434.20 474.76 494.71 546.32 649.25 674.20 734.33 817.29 851.87 968.00 1063.94 1108.34 1132.08 1154.37 1248.80 1280.23 1318.74 1342.78 1352.26 1414.26 1438.33 1513.92 1544.28 1547.39 1566.11 1592.43 1606.87 1628.86 1690.51 1714.13 1762.83 1770.32 1821.45 1833.22 1872.28 1930.35 1959.91 1990.84 2028.73 2060.57 2092.89 2097.14 2116.40 2136.58 2145.13 2187.67 2234.09 2252.92 2260.72 2344.20 2349.67 2357.60 2359.66 2365.65 2367.71 2384.30 2395.14 2635.82 2714.45 4585.61 4598.62 4604.18 4616.41 4621.24 4634.88 4639.88 4659.91 4672.66 4675.68 4692.16 4695.36 4698.66 4711.02 4714.58 4832.64 4834.79 4871.32 0.291112 0.301977 0.302921 0.255003 -464.563753 -464.552888 -464.551944 -464.599862 1.607178D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CCCC12CCC(C=C1)C=C2C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 23.545827 36.987705 16.689526 24.404605 8 6 8 |36.858105| |12.456554|36.858105| |7.506807|12.423353|36.858105| |4.828988|7.300263|12.391575|36.858105| |4.163327|6.091712|7.362533|12.144301|36.858105| |3.150428|4.182186|4.839490|7.465852|12.314138|36.858105| |2.958456|3.812774|4.635925|7.403215|7.568026|12.233658|36.858105| |3.286299|4.334583|5.090413|7.931547|6.710457|7.754951|12.556823|36.858105| |4.226672|6.025843|7.458261|12.472203|7.748726|6.695490|8.017728|14.461087|36.858105| |3.038509|3.810162|5.084108|7.956646|6.750878|7.788562|12.568104|7.750532|6.849990|36.858105| |3.726849|4.792707|7.394236|12.335798|7.742002|6.669049|7.947874|6.772459|7.696652|14.425604|36.858105| |3.608211|4.230018|6.398790|7.116171|5.230289|4.500509|4.962099|4.486715|5.079124|7.630632|12.658610|36.858105| |17.547591|8.771884|5.466133|3.996658|3.662478|2.865765|2.663783|2.961241|3.678594|2.666355|3.148066|3.012749|0.500000| |17.533773|8.768218|6.830406|4.461626|3.959493|3.004305|2.793633|2.983342|3.717056|2.943497|3.635621|3.689942|0.301730|0.500000| |17.536343|8.765657|6.784678|4.512774|3.697702|2.911233|2.846239|3.219953|4.142059|2.962468|3.625899|3.589253|0.301652|0.301734|0.500000| |8.891580|17.551300|8.818588|6.553287|6.698857|4.423618|3.753285|4.072214|5.282463|3.654842|4.438624|3.877597|0.214061|0.210814|0.173261|0.500000| |8.877280|17.536668|8.787653|6.756270|5.645600|4.152430|3.893244|4.752079|6.793451|3.703735|4.440787|3.777513|0.212901|0.173105|0.211223|0.304465|0.500000| |7.077193|8.891006|17.505501|8.885162|5.424953|4.059144|4.197288|4.769431|6.863242|4.744234|6.760198|6.484201|0.142702|0.176110|0.210127|0.173992|0.207639|0.500000| 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