Version2.5 2022-04-06T08:15:09Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 11-Feb-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC(C)C12C=C(C)CC1CC2C RHF 6-31G(d) (6D,7F) CC(C)C12C=C(C)CC1CC2C C1[X(C12H20)] 90 C1 220 CC(C)C12C=C(C)CC1CC2C CC1=CC2(C(C1)CC2C)C(C)C CC(C)C12C=C(C)CC1CC2C InChIKey=AQZCXPULWJNEIS-UHFFFAOYSA-N InChI=1S/C12H20/c1-8(2)12-7-9(3)5-11(12)6-10(12)4/h7-8,10-11H,5-6H2,1-4H3 InChI=1/C12H20/c1-8(2)12-7-9(3)5-11(12)6-10(12)4/h7-8,10-11H,5-6H2,1-4H3 CC(C)C12C=C(C)CC1CC2C C01[X(C12H20)] 90 C1 220 CC(C)C12C=C(C)CC1CC2C C[C@H]1C[C@H]2[C@](C1)(C(C)C)[C@@H](C2)C C[C@H]1C[C@@H]2C[C@@H](C)[C@@]2(C1)C(C)C InChIKey=DNLWIFMDURUCCL-IRCOFANPSA-N InChI=1S/C12H22/c1-8(2)12-7-9(3)5-11(12)6-10(12)4/h8-11H,5-7H2,1-4H3/t9-,10+,11+,12+/m0/s1 InChI=1/C12H22/c1-8(2)12-7-9(3)5-11(12)6-10(12)4/h8-11H,5-7H2,1-4H3/t9-,10+,11+,12+/m0/s1 4.658613769260D+02 -2.609597597972D+03 762.6298772807 -466.0287182 1-A 2149.2679 46 174 220 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0.0711 0.0399 0.0563 0.0674 0.0603 0.1712 0.1709 0.2204 0.2954 0.2778 0.2816 0.3674 0.3818 0.6637 0.7591 0.9547 0.9443 1.2303 1.1731 1.3907 1.2127 0.9079 0.9568 0.7195 0.9780 0.9564 1.2647 1.1176 1.1370 1.3309 1.1100 1.5120 1.5159 1.7178 1.7365 1.7816 1.6521 1.5597 2.2817 1.8546 1.4347 1.8413 1.8464 1.8382 2.0574 2.4692 1.7683 1.9753 2.3359 2.0695 1.8397 1.8718 1.8966 1.8035 1.6270 1.6777 1.6722 1.7161 1.6951 1.7018 1.6717 1.6959 1.6875 1.7174 15.1197 6.3152 6.2420 6.2826 6.2581 6.3652 6.6622 6.4927 6.5551 6.5410 6.7866 6.7630 6.8715 6.8786 6.9052 6.9198 6.9589 6.9565 6.9623 6.9686 7.2589 0.0881 0.0349 0.1889 0.0087 0.0759 0.1440 0.0143 0.1537 0.0602 0.0452 0.4155 0.6569 0.1027 1.9703 0.2712 1.3090 0.4952 1.2720 0.2552 0.5809 0.1746 0.9032 0.4406 2.2994 1.0449 0.4827 10.2041 1.2107 0.1718 1.4091 3.6600 0.7768 0.7157 1.3442 1.7846 2.1730 3.7128 0.0607 7.9092 1.6967 3.1588 1.1925 1.7459 3.6528 0.0646 0.1449 1.3395 0.0967 0.5538 0.8666 2.8119 2.4383 4.8696 0.3272 3.8645 6.0311 2.0577 1.2803 4.1360 6.0025 1.0908 3.7929 2.0858 1.5584 4.1054 3.0762 2.6753 2.7560 4.4801 8.4061 35.3167 77.5901 9.2725 36.9715 40.8237 38.8350 19.2433 29.4880 55.8095 39.8381 9.8087 60.3527 8.2173 115.8905 18.2108 19.9068 22.7682 34.4839 141.8826 21.2180 0.3445 0.2376 0.7422 0.8395 0.0992 0.1910 0.1639 0.6898 0.3713 0.1203 1.1783 0.4475 0.6812 2.6057 3.9800 2.9213 1.9276 4.3351 6.2539 3.3207 6.8980 6.5994 6.0839 5.8973 5.6335 5.2541 4.3543 6.3433 0.6021 12.2921 1.5462 2.4135 2.4714 13.0210 5.1371 1.4561 3.2310 7.9010 7.3258 2.3786 6.8242 3.5822 5.1064 6.5076 3.7463 7.3964 2.1138 4.4311 1.9037 1.6433 2.8771 5.9780 6.4118 1.6201 2.6265 1.0038 0.7682 12.2029 1.6167 16.6542 38.4309 21.5930 10.4212 4.5527 4.3348 14.7363 11.5579 24.6694 7.2989 45.9670 47.7513 191.7007 71.7978 7.6014 76.0400 47.3588 194.1074 92.3961 116.7704 105.7938 124.6924 76.4024 25.9739 122.5730 38.8871 54.3476 69.8738 64.3593 19.7483 73.0275 0.7474 0.7346 0.7499 0.6884 0.6829 0.7430 0.4090 0.3797 0.4997 0.1284 0.5638 0.1319 0.7087 0.3009 0.2449 0.6104 0.0979 0.3905 0.0931 0.4973 0.4574 0.1024 0.1468 0.0647 0.4778 0.2414 0.6755 0.7466 0.7430 0.7491 0.6347 0.7483 0.6330 0.5327 0.7398 0.7096 0.7080 0.6890 0.3684 0.6070 0.6291 0.7437 0.4898 0.7484 0.4773 0.6919 0.7328 0.7441 0.6129 0.7427 0.4819 0.7210 0.7489 0.2454 0.7303 0.7496 0.3910 0.5881 0.7333 0.7491 0.7293 0.6882 0.7467 0.4675 0.4789 0.6816 0.7373 0.7339 0.5762 0.2208 0.4075 0.0464 0.0984 0.2661 0.3265 0.7493 0.1428 0.2129 0.0780 0.7467 0.1470 0.6693 0.5771 0.6992 0.7374 0.7173 0.7356 0.6589 0.4644 0.3079 0.8554 0.8470 0.8571 0.8155 0.8116 0.8525 0.5806 0.5504 0.6664 0.2276 0.7211 0.2330 0.8295 0.4627 0.3934 0.7581 0.1783 0.5617 0.1703 0.6643 0.6277 0.1857 0.2561 0.1215 0.6466 0.3889 0.8063 0.8549 0.8526 0.8566 0.7766 0.8561 0.7752 0.6951 0.8505 0.8302 0.8290 0.8159 0.5385 0.7554 0.7723 0.8530 0.6575 0.8561 0.6462 0.8179 0.8458 0.8533 0.7600 0.8524 0.6504 0.8379 0.8564 0.3941 0.8442 0.8569 0.5622 0.7407 0.8461 0.8565 0.8434 0.8153 0.8550 0.6371 0.6477 0.8106 0.8488 0.8465 0.7311 0.3617 0.5790 0.0887 0.1791 0.4204 0.4923 0.8567 0.2499 0.3510 0.1448 0.8550 0.2563 0.8019 0.7318 0.8230 0.8489 0.8354 0.8477 0.7944 0.6343 0.4708 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 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 1.00783 1.00783 1505.19517 2159.19117 2826.44204 1.00000 0.00190 0.00086 -0.00189 1.00000 -0.00002 -0.00086 0.00002 1.00000 1 0.05754 0.04011 0.03064 1.19901 0.83584 0.63852 131.47 151.54 183.86 228.58 274.33 314.57 346.39 388.63 397.15 434.73 467.79 486.51 549.42 584.56 611.66 702.06 718.05 757.05 880.02 967.59 1057.30 1215.94 1296.59 1325.54 1347.37 1356.12 1399.72 1425.04 1454.05 1491.47 1514.37 1518.87 1573.84 1603.67 1622.92 1644.39 1652.51 1697.90 1737.21 1753.59 1783.20 1841.12 1867.11 1888.05 1892.35 1925.84 1996.88 2025.64 2032.60 2080.57 2115.65 2137.90 2152.02 2164.01 2176.33 2237.72 2252.10 2255.29 2262.67 2337.86 2350.94 2352.05 2357.13 2360.32 2361.65 2368.21 2371.07 2377.91 2388.81 2705.11 4576.79 4589.68 4598.73 4603.96 4608.76 4614.95 4618.02 4622.02 4639.70 4653.44 4671.00 4680.87 4684.17 4692.67 4695.32 4704.81 4711.21 4711.91 4713.42 4828.78 0.313360 0.325432 0.326376 0.276390 -465.715358 -465.703286 -465.702342 -465.752328 1.676539D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC(C)C12C=C(C)CC1CC2C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 33.200759 26.797883 18.134248 25.268687 7 6 7 |36.858105| |12.425366|36.858105| |7.579012|12.410676|36.858105| |7.451431|12.361245|7.458140|36.858105| |6.121457|7.449437|6.190648|12.569452|36.858105| |5.252706|5.455838|4.459244|7.990850|14.401461|36.858105| |3.979122|3.931374|3.516213|4.959080|7.534951|12.698451|36.858105| |5.288297|5.301596|3.970201|7.624034|8.107880|12.569854|7.244403|36.858105| |6.010899|7.103578|4.749293|12.212561|8.051488|8.006789|4.991388|12.435327|36.858105| |4.282022|5.412840|4.178756|8.757828|6.477625|6.061477|4.281475|7.300247|12.315406|36.858105| |4.778353|7.127187|5.731906|12.145125|7.461087|5.635499|4.017413|5.611225|8.663408|12.305738|36.858105| |4.248553|6.222788|5.342744|7.180448|4.858436|3.954443|3.058961|4.101450|5.931874|7.439610|12.476079|36.858105| |17.558244|8.743704|6.820047|6.691658|6.727641|5.925790|4.623499|5.404537|5.422775|3.955338|4.341582|3.700603|0.500000| |17.534308|8.795859|6.978875|5.449839|4.639546|4.062806|3.292137|4.080390|4.573045|3.536020|3.967759|3.776971|0.301688|0.500000| |17.554081|8.733764|5.488043|6.786499|5.491905|5.210992|3.937610|5.951128|6.707217|4.453694|4.553770|4.064267|0.301584|0.302250|0.500000| |8.979712|17.533110|8.941289|8.929163|5.501749|4.402564|3.308764|4.609866|6.504976|5.300148|6.835900|7.214479|0.174020|0.215919|0.214068|0.500000| |6.959744|8.744540|17.546074|6.574986|6.670151|4.755480|3.877248|3.949165|4.368413|3.816300|4.954160|4.332649|0.205437|0.175138|0.140682|0.173866|0.500000| |5.483894|8.708328|17.556050|6.906816|5.726291|4.121011|3.298035|3.668789|4.466062|4.294834|6.372852|6.224679|0.140071|0.141049|0.122193|0.208707|0.301878|0.500000| |6.843401|8.780004|17.538909|5.457690|4.638581|3.637263|2.992930|3.364834|3.943245|3.494470|4.502904|4.555482|0.166098|0.207033|0.140618|0.218447|0.302445|0.301927|0.500000| |5.271380|6.375271|6.456123|8.358746|17.688425|8.987341|6.704592|5.628722|5.601067|5.049713|6.208936|4.390234|0.165945|0.118489|0.125883|0.133633|0.215933|0.171743|0.132799|0.500000| |3.733148|3.754870|3.569825|4.552594|7.061157|8.856899|17.572210|5.381959|4.220705|3.785243|3.781919|2.926389|0.122139|0.087793|0.098642|0.087224|0.113392|0.093894|0.084261|0.205550|0.500000| |3.938510|3.647438|3.242296|4.303333|5.885002|8.888245|17.516265|6.541761|4.462218|3.693936|3.449218|2.740508|0.129942|0.091693|0.110687|0.086252|0.099181|0.082762|0.078712|0.146850|0.300889|0.500000| |3.351488|3.386688|3.041803|4.301011|5.900826|8.884033|17.518423|6.504320|4.575890|4.206022|3.764729|2.897307|0.103531|0.078731|0.093961|0.081988|0.090747|0.081319|0.072936|0.147672|0.300829|0.302861|0.500000| |4.075024|4.148053|3.292543|5.670237|6.030918|8.765246|6.617303|17.501735|8.713312|6.889082|4.884714|3.694856|0.114966|0.092313|0.126020|0.104901|0.090942|0.087090|0.079192|0.128086|0.136399|0.166088|0.191484|0.500000| |5.614901|4.971668|3.728657|6.103510|6.312161|8.828939|6.355760|17.492649|8.671609|5.390013|4.481637|3.552338|0.162156|0.120869|0.189933|0.121502|0.103728|0.093019|0.090619|0.132193|0.134358|0.183970|0.154387|0.303106|0.500000| |6.135799|6.706361|4.398869|8.470796|5.773893|5.768514|4.053068|8.648315|17.574277|8.631318|6.690566|5.582910|0.143371|0.133789|0.211287|0.191455|0.109482|0.113063|0.106623|0.122669|0.097126|0.106155|0.104339|0.190165|0.217387|0.500000| |3.690647|4.425532|3.652621|6.778883|6.249689|6.354357|4.716446|7.148894|8.637691|17.573460|8.595493|5.582539|0.099084|0.085807|0.105614|0.116328|0.096659|0.104820|0.085443|0.139445|0.114595|0.109180|0.136000|0.211798|0.142516|0.174337|0.500000| |3.730221|4.551188|3.604289|6.228957|4.759236|4.583677|3.501980|5.639022|8.487239|17.556330|8.512478|7.194408|0.094141|0.088762|0.110034|0.132448|0.090375|0.103490|0.087101|0.109461|0.087027|0.086851|0.097314|0.157215|0.126593|0.215581|0.301213|0.500000| |4.070188|5.709775|5.323355|8.524727|7.177065|5.334389|4.032871|4.822859|6.251815|8.550019|17.543562|8.904127|0.107835|0.096404|0.105416|0.146252|0.135144|0.174982|0.116198|0.186634|0.109629|0.093857|0.106362|0.121146|0.108097|0.137522|0.216963|0.178850|0.500000| |4.468261|6.256536|4.940499|6.598970|4.388480|3.738861|2.898225|4.110186|6.129609|6.917663|8.739024|17.541559|0.103989|0.111620|0.123579|0.227662|0.110716|0.147113|0.122777|0.107474|0.075788|0.073794|0.076159|0.102507|0.101911|0.179351|0.140290|0.204147|0.173057|0.500000| |4.230577|6.332336|6.224424|6.302552|4.535918|3.603119|2.860386|3.575492|4.816826|5.426510|8.716700|17.559192|0.102547|0.108184|0.107546|0.204484|0.133598|0.222796|0.149874|0.120376|0.077849|0.071721|0.074311|0.088747|0.088398|0.127221|0.122844|0.142256|0.210522|0.301565|0.500000| 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