Version2.5 2022-03-24T11:46:02Z 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=CC1C(C)(C)C(C)=C RHF 6-31G(d) (6D,7F) CC1CC=CC1C(C)(C)C(C)=C C1[X(C12H20)] 90 C1 220 CC1CC=CC1C(C)(C)C(C)=C CC1CC=CC1C(C(=C)C)(C)C CC1CC=CC1C(C)(C)C(C)=C InChIKey=BQTJNWQDFXCEFN-UHFFFAOYSA-N InChI=1S/C12H20/c1-9(2)12(4,5)11-8-6-7-10(11)3/h6,8,10-11H,1,7H2,2-5H3 InChI=1/C12H20/c1-9(2)12(4,5)11-8-6-7-10(11)3/h6,8,10-11H,1,7H2,2-5H3 CC1CC=CC1C(C)(C)C(C)=C C01[X(C12H20)] 90 C1 220 CC1CC=CC1C(C)(C)C(C)=C C[C@H]1CCC[C@H]1C(C(C)C)(C)C CC(C)C(C)(C)[C@@H]1CCC[C@@H]1C InChIKey=SUFMTWVYGDWYQU-WDEREUQCSA-N InChI=1S/C12H24/c1-9(2)12(4,5)11-8-6-7-10(11)3/h9-11H,6-8H2,1-5H3/t10-,11+/m0/s1 InChI=1/C12H24/c1-9(2)12(4,5)11-8-6-7-10(11)3/h9-11H,6-8H2,1-5H3/t10-,11+/m0/s1 4.657975353493D+02 -2.595891358576D+03 755.9422954301 -466.0086265 1-A 2170.5831 46 174 220 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164.15650 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |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| 57.5354 89.8945 118.2058 172.4892 227.0539 254.3125 264.4142 286.5210 292.3216 314.4243 338.6999 349.6157 364.7734 394.5045 408.0697 445.5827 460.8927 543.6244 579.0800 636.7358 734.2042 769.7275 796.4523 823.2894 826.6025 871.1925 917.4730 981.6043 1014.1235 1021.1221 1032.8966 1049.4168 1051.8304 1087.3954 1090.9391 1108.1641 1124.2938 1126.6136 1167.4924 1174.5965 1185.8848 1226.0930 1247.1270 1265.3047 1294.0924 1344.2636 1345.4047 1404.7064 1419.4796 1443.9959 1465.5784 1487.2315 1516.8252 1528.3197 1555.7944 1563.6312 1565.3173 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0.0504 0.0537 0.1157 0.0694 0.1019 0.1899 0.1800 0.0873 0.2321 0.2287 0.2779 0.2834 0.4277 0.5124 0.5689 0.5340 1.1314 0.4349 1.0194 1.4115 0.9215 1.3232 1.2827 1.0771 0.9324 1.1305 1.1121 0.9160 1.0422 1.1595 1.3451 0.9472 1.0404 1.2118 1.4661 1.3226 1.4017 1.0459 2.1864 1.8126 1.7887 2.1362 1.8994 2.7229 1.7548 1.9656 1.8061 1.8399 2.2768 1.7571 1.8302 1.8425 1.8190 1.8442 1.6434 1.6563 1.6726 1.7208 1.6955 1.7118 1.6949 1.7136 1.7355 12.6846 9.3579 6.4047 6.3746 6.2877 6.3103 6.2881 6.6964 6.4208 6.7863 6.8692 6.8870 6.9284 6.9989 6.9909 7.0145 7.0400 7.1644 7.0068 7.2549 7.4957 7.6587 0.0569 0.0130 0.1191 0.1207 0.2909 0.0415 0.0160 0.1575 0.1164 0.0661 0.2269 0.0278 0.1252 0.5241 0.2924 0.3124 0.5580 1.0986 0.6058 5.5551 20.1919 0.5412 2.6532 2.3587 2.0087 13.9774 2.0094 1.4762 0.9162 1.7689 0.7827 14.4989 30.8615 0.8713 7.7894 0.6498 1.2977 1.2635 2.6990 2.2189 1.5250 2.1219 1.7776 8.7483 15.1869 0.5776 3.7143 1.9319 1.3269 2.5657 0.3606 1.8070 1.5387 3.1507 2.4962 2.6061 7.8902 8.3048 1.5383 4.4137 1.0314 4.3547 1.4901 8.0834 3.0031 1.2461 9.5944 1.5017 0.7581 14.3330 32.2161 58.1188 19.8855 18.7944 29.9792 50.1564 35.3222 11.9444 26.9877 70.2732 35.7049 27.6451 83.7082 22.3965 54.5311 26.1637 18.4276 14.4056 30.3877 25.1456 1.5723 0.9082 1.4942 2.2204 0.7609 0.6367 0.9186 1.8858 0.4689 0.8590 0.9554 2.5449 0.1775 1.5871 1.5218 5.4162 1.3032 1.4903 5.1534 6.3928 7.7290 9.0849 4.1935 3.9664 2.7433 8.8591 6.2259 1.6287 4.9021 2.3715 6.7014 5.7200 1.8217 2.5617 10.4204 4.1033 5.3457 4.7435 1.6626 3.8150 1.3414 3.8115 22.2146 5.7048 2.5700 4.0566 5.7651 2.9461 1.8108 1.8623 4.1765 1.7612 5.9585 1.5422 3.8753 3.8576 4.5657 1.4845 29.3176 27.6446 16.2481 2.6261 13.9499 5.2868 23.3257 14.2644 8.1127 4.2781 42.6961 14.3313 41.2761 111.1903 29.8887 66.2776 103.9608 101.6521 171.3241 91.1217 41.5269 50.6888 48.2591 69.2908 18.0319 100.6683 37.9751 40.8137 122.3672 92.6952 129.5477 49.3519 0.7358 0.7237 0.7334 0.7238 0.5056 0.7461 0.7423 0.6459 0.6376 0.3715 0.6255 0.3795 0.0833 0.3420 0.5353 0.7386 0.3427 0.6072 0.2420 0.1148 0.4468 0.1032 0.5784 0.7076 0.5883 0.3430 0.4388 0.2848 0.7418 0.5985 0.2065 0.7433 0.7500 0.6147 0.7498 0.3815 0.5879 0.4623 0.4879 0.6106 0.7375 0.5029 0.5730 0.6269 0.6978 0.7301 0.7414 0.6984 0.7497 0.6975 0.4665 0.7081 0.6252 0.6975 0.7486 0.7484 0.7456 0.5566 0.5376 0.7408 0.7446 0.6463 0.5865 0.7028 0.7464 0.6515 0.7426 0.7413 0.1559 0.3342 0.2830 0.2910 0.0307 0.0497 0.0035 0.4381 0.0281 0.4605 0.7458 0.5335 0.7280 0.7402 0.7306 0.7374 0.5826 0.6507 0.1834 0.5789 0.1479 0.7439 0.8478 0.8397 0.8462 0.8398 0.6716 0.8546 0.8521 0.7849 0.7787 0.5417 0.7696 0.5502 0.1538 0.5097 0.6973 0.8497 0.5105 0.7556 0.3897 0.2059 0.6176 0.1870 0.7329 0.8288 0.7408 0.5107 0.6100 0.4433 0.8517 0.7488 0.3423 0.8528 0.8571 0.7613 0.8570 0.5523 0.7405 0.6323 0.6558 0.7582 0.8489 0.6692 0.7285 0.7707 0.8220 0.8440 0.8515 0.8224 0.8570 0.8218 0.6362 0.8291 0.7694 0.8218 0.8562 0.8561 0.8543 0.7152 0.6992 0.8511 0.8536 0.7851 0.7394 0.8254 0.8548 0.7890 0.8523 0.8515 0.2698 0.5010 0.4411 0.4508 0.0596 0.0947 0.0071 0.6093 0.0547 0.6306 0.8544 0.6958 0.8426 0.8507 0.8443 0.8489 0.7362 0.7884 0.3099 0.7333 0.2576 0.8531 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 1225.60362 2545.19494 2895.50000 0.99990 0.01312 0.00490 -0.01310 0.99990 -0.00546 -0.00497 0.00539 0.99997 1 0.07067 0.03403 0.02991 1.47253 0.70908 0.62329 82.78 129.34 170.07 248.17 326.68 365.90 380.43 412.24 420.59 452.39 487.31 503.02 524.83 567.60 587.12 641.09 663.12 782.15 833.17 916.12 1056.36 1107.47 1145.92 1184.53 1189.30 1253.45 1320.04 1412.31 1459.10 1469.17 1486.11 1509.88 1513.35 1564.52 1569.62 1594.40 1617.61 1620.95 1679.76 1689.98 1706.22 1764.07 1794.34 1820.49 1861.91 1934.10 1935.74 2021.06 2042.31 2077.59 2108.64 2139.79 2182.37 2198.91 2238.44 2249.72 2252.14 2277.89 2295.48 2346.10 2353.83 2358.30 2363.84 2375.28 2376.85 2381.24 2395.39 2406.15 2665.00 2680.74 4558.17 4574.25 4611.04 4612.47 4617.49 4643.06 4652.70 4675.46 4684.39 4698.14 4699.83 4721.17 4723.20 4729.71 4738.03 4788.70 4807.14 4842.40 4884.62 4918.20 0.313074 0.325302 0.326246 0.275807 -465.695552 -465.683324 -465.682380 -465.732819 1.691732D-04 MUNgauss RevisionA2.1 retrievium 24-Mar-2022 GDB_13 Smiles: CC1CC=CC1C(C)(C)C(C)=C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 23.344903 18.526658 35.810214 24.926733 5 6 5 |36.858105| |12.446223|36.858105| |7.558412|12.283868|36.858105| |5.802378|7.937919|12.643501|36.858105| |5.727617|7.937359|8.147802|14.458787|36.858105| |7.212063|12.157146|7.792743|8.081188|12.528863|36.858105| |5.980505|6.976585|4.882063|5.145358|7.316270|12.195265|36.858105| |4.065521|4.770235|3.876515|4.331852|6.118396|7.589045|12.298274|36.858105| |5.869156|5.597183|4.309717|4.735043|6.294292|7.397272|12.335723|7.677544|36.858105| |5.503537|5.941952|4.083470|3.901866|4.813078|7.386919|12.349559|7.707111|7.458567|36.858105| |4.475526|4.286859|3.210298|3.116688|3.690108|4.850255|7.281595|5.715704|6.589097|12.577637|36.858105| |4.969073|5.770771|4.030939|3.649728|4.267746|6.438287|7.549887|5.875890|5.041268|14.395067|7.786501|36.858105| |17.536205|8.868189|6.917582|4.979496|4.580262|5.362274|4.502843|3.328698|4.414623|4.385072|3.742838|4.228729|0.500000| |17.591128|8.729402|5.470200|4.579372|4.856357|6.468588|6.403245|4.212830|6.356651|6.685221|5.639611|5.755703|0.302913|0.500000| |17.561552|8.736466|6.915613|6.152419|6.011955|6.509597|5.650564|3.971886|6.388309|4.785932|4.109881|4.133739|0.302182|0.300355|0.500000| |8.985712|17.594981|8.757486|5.820494|5.819279|8.736011|5.965722|4.348878|4.613559|5.934856|4.238322|6.630624|0.218565|0.213074|0.174045|0.500000| |5.620616|8.672650|17.485388|8.893995|6.459762|6.416178|4.227780|3.560692|3.613876|3.704424|2.921055|3.851446|0.151987|0.124019|0.139546|0.224271|0.500000| |7.439887|8.642616|17.536364|8.749977|5.972477|5.659464|4.060644|3.265769|3.835209|3.540999|2.923302|3.479006|0.218137|0.145950|0.198787|0.191025|0.303397|0.500000| |4.571402|5.557144|8.354889|17.710491|8.952981|5.610323|4.084260|3.649671|3.948229|3.217753|2.678624|3.030055|0.115105|0.103761|0.138573|0.123704|0.193651|0.201568|0.500000| |4.495983|5.551933|5.648868|8.992343|17.728596|8.301763|6.576990|6.491814|6.107826|4.335410|3.480714|3.777268|0.103130|0.111909|0.134454|0.123572|0.134853|0.126877|0.208000|0.500000| |5.482733|8.921323|6.736034|6.701058|9.072640|17.494367|8.962037|7.413060|5.509102|6.767719|4.430685|6.842553|0.124443|0.141813|0.134829|0.230643|0.179132|0.136792|0.138530|0.193285|0.500000| |3.770821|4.390027|3.832356|4.603669|6.739065|6.808793|8.683737|17.553136|7.091032|5.535889|4.479619|4.489350|0.086755|0.104553|0.106604|0.107859|0.097233|0.090064|0.110548|0.230904|0.179252|0.500000| |3.563947|3.922702|3.229278|3.520757|4.622800|5.488356|8.722600|17.551732|6.928487|7.155557|6.282445|5.367166|0.082755|0.105940|0.097372|0.101886|0.082989|0.078158|0.085047|0.136766|0.148156|0.302870|0.500000| |3.727983|4.581389|3.796221|4.121236|5.554992|7.020730|8.709836|17.572554|5.528682|6.935692|4.996593|6.210159|0.087202|0.106019|0.098194|0.122170|0.101072|0.087812|0.096974|0.158021|0.228837|0.300857|0.302089|0.500000| |7.238264|5.834049|4.390124|4.534414|5.472777|6.454440|8.631768|5.515596|17.640077|6.786295|6.442163|4.813510|0.146196|0.233059|0.230058|0.132736|0.100254|0.113117|0.105677|0.139353|0.134431|0.141698|0.142705|0.122196|0.500000| |4.524122|4.304657|3.467199|3.773167|4.795802|5.428972|8.740464|7.237797|17.570896|6.680804|7.063677|4.572947|0.100682|0.139845|0.133813|0.104606|0.083768|0.087480|0.091092|0.136586|0.124372|0.184561|0.215561|0.144186|0.303050|0.500000| |5.314495|5.244028|4.440421|5.349860|7.353599|6.968041|8.769846|6.857960|17.584204|5.455944|4.808643|4.117802|0.114422|0.145690|0.172567|0.116852|0.102136|0.109972|0.126468|0.216388|0.144842|0.207989|0.165359|0.141165|0.303232|0.303610|0.500000| |4.898224|4.288031|3.227873|3.118561|3.612376|4.578023|6.459992|4.837244|6.999720|8.791775|17.555489|6.016672|0.113269|0.180641|0.127893|0.114468|0.079934|0.083654|0.074875|0.094051|0.111277|0.112365|0.142550|0.115524|0.217933|0.207024|0.139826|0.500000| |3.901900|3.761731|2.886216|2.744082|3.148847|4.050848|5.394755|4.573926|4.810932|8.864039|17.588998|7.501243|0.094889|0.134626|0.097849|0.107944|0.074629|0.073858|0.066351|0.082354|0.107438|0.102545|0.138588|0.119018|0.134235|0.140559|0.105154|0.301911|0.500000| |3.768523|3.692522|2.901015|2.921968|3.508507|4.364655|6.655811|6.117469|6.432408|8.799517|17.537541|5.991057|0.088612|0.124279|0.100233|0.099489|0.073790|0.073382|0.070907|0.095677|0.112373|0.133756|0.212773|0.143305|0.160809|0.220047|0.134285|0.303177|0.302022|0.500000| |4.187786|4.547357|3.383224|3.051600|3.443845|4.739068|5.430766|4.594258|4.117398|9.104607|7.209035|17.705566|0.104087|0.136298|0.098196|0.146427|0.091260|0.083925|0.072344|0.086532|0.138572|0.101882|0.124124|0.134627|0.112539|0.108458|0.095256|0.156272|0.233194|0.154828|0.500000| |4.918391|6.437735|4.551985|4.012861|4.626844|7.136310|6.838402|5.615367|4.522814|9.018317|5.513603|17.748928|0.118498|0.145745|0.112640|0.222930|0.125879|0.105433|0.091366|0.110844|0.243415|0.123773|0.133937|0.177756|0.118844|0.111028|0.108387|0.128505|0.146486|0.128459|0.290861|0.500000| 465.797083 -2595.888733 977.667582 -69.526910 -1221.950978 755.942350 -466.008628 2.000454 4010000000000003 416E35C1BFFFFFFC 4105040137A6F4DC 4076C00000000001 C000000000000000 40BA480000000000