Version2.5 2022-03-24T14:12:56Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 23-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(=CC1=C)C(C#C)C#C RHF 6-31G(d) (6D,7F) CC1CC(=CC1=C)C(C#C)C#C C1[X(C12H12)] 66 C1 204 CC1CC(=CC1=C)C(C#C)C#C CC1CC(=CC1=C)C(C#C)C#C CC1CC(=CC1=C)C(C#C)C#C InChIKey=VFLXGHJUPGIOCO-UHFFFAOYSA-N InChI=1S/C12H12/c1-5-11(6-2)12-7-9(3)10(4)8-12/h1-2,7,10-11H,3,8H2,4H3 InChI=1/C12H12/c1-5-11(6-2)12-7-9(3)10(4)8-12/h1-2,7,10-11H,3,8H2,4H3 CC1CC(=CC1=C)C(C#C)C#C C01[X(C12H12)] 66 C1 204 CC1CC(=CC1=C)C(C#C)C#C CCC([C@@H]1C[C@H]([C@H](C1)C)C)CC CCC(CC)[C@H]1C[C@H](C)[C@H](C)C1 InChIKey=OFXRJSRUCMGZJM-PEGIJTEDSA-N InChI=1S/C12H24/c1-5-11(6-2)12-7-9(3)10(4)8-12/h9-12H,5-8H2,1-4H3/t9-,10+,12- InChI=1/C12H24/c1-5-11(6-2)12-7-9(3)10(4)8-12/h9-12H,5-8H2,1-4H3/t9-,10+,12- 4.609134600753D+02 -2.296778863821D+03 611.5562405437 -461.2363869 1-A 2325.4190 42 162 204 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -11.29431 -11.24806 -11.23729 -11.23715 -11.23378 -11.23030 -11.22811 -11.22639 -11.22633 -11.22312 -11.21155 -11.20892 -1.16666 -1.10587 -1.02262 -1.02243 -1.01403 -0.95853 -0.91867 -0.84204 -0.75512 -0.74274 -0.72126 -0.70965 -0.66345 -0.65538 -0.63990 -0.61637 -0.59916 -0.57160 -0.55160 -0.53738 -0.51247 -0.49376 -0.46946 -0.45572 -0.42458 -0.40577 -0.40189 -0.38545 -0.38420 -0.30686 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.13353 0.19683 0.20174 0.22470 0.24116 0.25215 0.26707 0.26939 0.27723 0.27972 0.28181 0.29577 0.30384 0.32328 0.32847 0.33379 0.35097 0.36994 0.38664 0.40251 0.43166 0.44382 0.46430 0.47293 0.50556 0.55272 0.57525 0.61592 0.61877 0.63268 0.64807 0.68972 0.70494 0.72160 0.73228 0.75974 0.77041 0.78509 0.78993 0.81731 0.82051 0.84449 0.86585 0.88841 0.89706 0.91809 0.92391 0.93784 0.94299 0.95850 0.96577 0.96878 0.97336 1.01886 1.03519 1.04061 1.06710 1.08820 1.09690 1.10825 1.12675 1.12982 1.14742 1.15146 1.16141 1.16566 1.18635 1.19773 1.20242 1.21918 1.22567 1.23534 1.24104 1.26804 1.27635 1.30931 1.36255 1.38290 1.42034 1.46571 1.51640 1.55592 1.58024 1.58777 1.63091 1.63950 1.66865 1.70716 1.76232 1.76789 1.77248 1.80199 1.81386 1.83965 1.86689 1.88496 1.89228 1.94556 1.95952 2.00224 2.02891 2.05161 2.07087 2.08576 2.13593 2.16311 2.17942 2.19510 2.21005 2.24014 2.26936 2.27647 2.29891 2.31078 2.31963 2.33630 2.35884 2.38597 2.41234 2.42105 2.46952 2.47655 2.49177 2.54755 2.56340 2.57723 2.64624 2.67097 2.68345 2.72525 2.75227 2.77910 2.81405 2.86287 2.88899 2.89725 2.95478 2.96467 3.02615 3.04824 3.08080 3.11135 3.17537 3.20116 3.22502 3.30473 3.46824 3.48517 3.75584 3.85128 4.55527 4.59884 4.62097 4.63916 4.65645 4.70065 4.81813 4.87187 4.96660 5.04538 5.10292 5.31579

11.98353 -0.0912 0.1258 0.2470 0.2918 |XX|YY|ZZ|XY|XZ|YZ| -70.9722 -67.7379 -68.2409 0.0196 -0.4261 -0.3590

|XX|YY|ZZ|XY|XZ|YZ| -1.9885 1.2458 0.7427 0.0196 -0.4261 -0.3590

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24.716245 5 6 5

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