Version2.5 2022-04-06T14:36:31Z 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: CCCC12C(C)C(CC1=C)C2C RHF 6-31G(d) (6D,7F) CCCC12C(C)C(CC1=C)C2C C1[X(C12H20)] 90 C1 220 CCCC12C(C)C(CC1=C)C2C CCCC12C(=C)CC(C1C)C2C CCCC12C(C)C(CC1=C)C2C InChIKey=WMHGEHDTEHBFJF-UHFFFAOYSA-N InChI=1S/C12H20/c1-5-6-12-8(2)7-11(9(12)3)10(12)4/h9-11H,2,5-7H2,1,3-4H3 InChI=1/C12H20/c1-5-6-12-8(2)7-11(9(12)3)10(12)4/h9-11H,2,5-7H2,1,3-4H3 CCCC12C(C)C(CC1=C)C2C C01[X(C12H20)] 90 C1 220 CCCC12C(C)C(CC1=C)C2C CCC[C@]12[C@H](C)C[C@H]([C@@H]1C)[C@H]2C CCCC12[C@H](C)CC([C@@H]1C)[C@H]2C InChIKey=ZJGYRTBYRHVHIY-LDMBFOFVSA-N InChI=1S/C12H22/c1-5-6-12-8(2)7-11(9(12)3)10(12)4/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+,12-/m1/s1 InChI=1/C12H22/c1-5-6-12-8(2)7-11(9(12)3)10(12)4/h8-11H,5-7H2,1-4H3/t8-,9-,10+,11+,12-/m1/s1 4.658614850023D+02 -2.599447518074D+03 757.7210044426 -466.0112008 1-A 2242.9359 46 174 220 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0.0250 0.0797 0.0643 0.0708 0.0458 0.1786 0.1689 0.2004 0.2926 0.3639 0.6514 0.3726 1.0838 0.5281 0.9966 0.5537 0.4369 1.1544 0.8253 0.7338 1.2630 1.3215 1.0662 0.8785 0.8270 1.1527 1.0944 0.8894 1.9001 1.1517 1.1418 1.0857 1.5021 1.3641 2.0186 1.2858 1.6469 2.7141 3.1614 1.4778 2.2665 1.6309 2.5146 1.5139 1.8376 1.3562 1.9182 2.5272 1.8796 1.8949 1.9855 1.8753 1.9967 1.8726 2.1056 1.6998 1.6979 1.6579 1.6723 1.7057 1.6600 1.6764 1.7630 1.7555 12.6766 6.3145 6.2663 6.2855 6.2774 6.3853 6.6637 6.6773 6.5291 6.7744 6.7197 6.8505 6.8438 6.9046 6.9234 6.9398 6.8935 7.0012 6.9990 6.9211 7.5916 0.0013 0.0000 0.0790 0.0043 0.0129 0.0255 0.2220 0.0018 0.0054 0.0002 0.6425 0.0081 0.0506 1.4273 0.1184 0.1175 2.8025 0.4446 0.3772 0.1206 0.5104 0.2033 6.2561 1.1534 0.5361 0.3024 0.5780 3.5536 1.9842 42.1498 1.8716 0.3238 1.5834 0.0141 3.1599 0.2904 0.5170 0.0656 2.8610 5.4696 1.2733 0.0978 0.0991 0.2763 0.1592 0.9696 0.0721 2.5794 0.9557 2.5219 0.0078 1.2228 0.2008 5.4438 0.1324 1.8411 8.0916 1.3438 0.5436 0.7014 1.2421 5.4912 0.0174 0.3171 1.6867 5.2048 0.0763 2.2217 3.6165 24.5848 15.7578 68.6473 71.4405 3.5118 6.2735 17.6830 3.6185 28.5951 9.4885 42.1130 0.0140 86.6176 60.4440 56.9451 78.4471 82.1936 0.5130 94.3113 14.3994 20.2512 0.1096 0.0975 0.8025 5.6267 0.3006 0.1722 0.6098 0.9061 0.0820 0.0058 3.5645 0.7677 1.4013 2.0017 3.5790 7.5227 1.4351 8.2355 3.7207 11.7941 5.9622 3.2451 6.3764 4.3828 6.0651 4.7862 9.4558 5.7582 3.6627 0.6607 0.1986 10.1167 6.2781 8.2305 2.7193 6.1717 9.6213 2.1842 12.0835 5.9867 1.1774 4.2759 2.1607 5.3288 5.0309 0.9743 2.9905 0.1792 3.0211 1.1105 19.9444 1.8145 1.9445 0.1942 4.2001 2.3985 0.1342 1.8853 22.1783 10.2995 13.9899 9.2277 18.2866 23.1622 9.2048 21.2033 14.2093 1.3683 3.4645 38.0175 30.3339 25.2275 27.4616 296.5652 33.7315 60.1288 1.0908 92.1703 52.1289 146.3161 110.9732 44.2981 104.3932 49.3713 42.5656 185.1463 26.7680 30.5589 111.3796 68.2889 0.7500 0.7500 0.7480 0.7500 0.7500 0.6345 0.3669 0.7500 0.2581 0.7500 0.3371 0.7500 0.3052 0.7500 0.2577 0.4090 0.7490 0.1408 0.7500 0.0932 0.7500 0.7491 0.0731 0.7500 0.7500 0.6585 0.0440 0.3823 0.7500 0.7500 0.5377 0.7395 0.7500 0.4676 0.7500 0.7500 0.6153 0.7500 0.6081 0.1537 0.7500 0.7500 0.7431 0.4598 0.7500 0.4279 0.7500 0.6555 0.7500 0.6797 0.7500 0.7371 0.6361 0.7500 0.7423 0.7407 0.7500 0.7223 0.4515 0.6938 0.6200 0.7036 0.7500 0.7372 0.5635 0.7500 0.7500 0.7365 0.7123 0.2713 0.1794 0.2367 0.7500 0.0281 0.1711 0.7500 0.7497 0.1862 0.7500 0.2946 0.7500 0.7052 0.6264 0.7500 0.7500 0.1524 0.7498 0.7085 0.1341 0.7500 0.8571 0.8571 0.8558 0.8571 0.8571 0.7764 0.5368 0.8571 0.4102 0.8571 0.5042 0.8571 0.4677 0.8571 0.4098 0.5805 0.8565 0.2468 0.8571 0.1705 0.8571 0.8565 0.1363 0.8571 0.8571 0.7941 0.0843 0.5532 0.8571 0.8571 0.6993 0.8502 0.8571 0.6372 0.8571 0.8571 0.7618 0.8571 0.7563 0.2665 0.8571 0.8571 0.8526 0.6299 0.8571 0.5993 0.8571 0.7919 0.8571 0.8093 0.8571 0.8487 0.7776 0.8571 0.8521 0.8510 0.8571 0.8387 0.6221 0.8192 0.7654 0.8260 0.8571 0.8488 0.7208 0.8571 0.8571 0.8482 0.8320 0.4268 0.3042 0.3828 0.8571 0.0546 0.2922 0.8571 0.8569 0.3139 0.8571 0.4552 0.8571 0.8271 0.7703 0.8571 0.8571 0.2644 0.8570 0.8294 0.2364 0.8571 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 1464.92580 2578.59054 2785.59868 1.00000 -0.00001 0.00152 0.00001 1.00000 -0.00000 -0.00152 0.00000 1.00000 1 0.05913 0.03359 0.03109 1.23197 0.69989 0.64788 98.28 114.71 193.89 204.31 266.18 273.34 324.36 325.42 341.59 381.06 446.70 487.71 496.44 648.01 687.30 790.63 791.37 932.06 991.79 1078.78 1118.49 1140.22 1141.17 1210.80 1282.50 1327.02 1376.82 1420.67 1443.61 1483.23 1489.25 1496.33 1543.94 1605.18 1613.79 1654.05 1675.69 1711.32 1728.59 1778.97 1786.21 1836.14 1837.14 1909.20 1911.76 1915.26 1972.52 2012.41 2015.41 2065.37 2097.82 2100.99 2136.01 2193.56 2231.84 2240.98 2253.38 2254.74 2284.15 2289.03 2350.01 2357.32 2358.07 2358.97 2363.96 2365.77 2370.31 2381.72 2392.84 2727.53 4576.33 4598.37 4600.23 4602.63 4606.33 4612.47 4639.24 4649.07 4653.94 4664.71 4672.69 4673.13 4691.77 4693.25 4695.20 4713.57 4731.20 4732.75 4783.61 4889.71 0.313461 0.325708 0.326652 0.275706 -465.697740 -465.685493 -465.684549 -465.735495 1.708737D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CCCC12C(C)C(CC1=C)C2C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 34.945486 24.064635 21.039016 26.057451 6 6 6 |36.858105| |12.460687|36.858105| |7.497622|12.444081|36.858105| |4.853409|7.382379|12.545197|36.858105| |4.035120|5.805951|7.011560|12.171439|36.858105| |3.516742|4.552327|5.368018|7.066700|12.514580|36.858105| |3.321934|4.491361|5.373966|9.249103|12.284844|7.069734|36.858105| |3.025304|3.853608|4.993018|8.015635|7.904511|6.310183|12.418200|36.858105| |3.708578|4.800692|7.338048|12.526686|8.033754|6.376102|8.270824|12.479165|36.858105| |3.482331|4.148010|6.202322|7.421101|5.355471|4.935400|5.282157|7.443648|14.460156|36.858105| |4.035136|5.806081|7.011601|12.171707|9.017102|5.316181|12.285156|7.905017|8.033846|5.355357|36.858105| |3.516538|4.552128|5.367713|7.066607|5.316192|3.824402|7.070315|6.311348|6.376425|4.935295|12.514183|36.858105| |17.535501|8.770909|6.797107|4.501885|3.595134|3.122506|3.114326|2.914932|3.602506|3.487052|3.858758|3.569140|0.500000| |17.535499|8.770903|6.797445|4.502014|3.858823|3.569430|3.114377|2.914970|3.602601|3.487182|3.595220|3.122422|0.301730|0.500000| |17.547090|8.770825|5.463127|4.017925|3.560317|3.141357|2.988377|2.678551|3.142117|2.931909|3.560304|3.141141|0.301668|0.301668|0.500000| |8.876107|17.529117|8.830021|6.740674|5.386073|4.040855|4.566647|3.776772|4.471881|3.795195|6.410604|5.174534|0.210975|0.173104|0.213138|0.500000| |8.876015|17.529075|8.830017|6.740795|6.410614|5.174826|4.566761|3.776764|4.471877|3.795195|5.386415|4.040853|0.173103|0.210962|0.213146|0.303935|0.500000| |6.926389|8.875294|17.499081|8.938917|6.270044|5.619846|4.647969|4.589523|6.754055|6.370456|5.303053|4.243472|0.170354|0.205999|0.141150|0.173674|0.211557|0.500000| |6.926191|8.875256|17.499120|8.939097|5.303061|4.243663|4.648009|4.589676|6.754296|6.370536|6.270043|5.619431|0.205980|0.170360|0.141145|0.211561|0.173673|0.304337|0.500000| |4.286429|6.375965|6.417423|8.732839|17.561884|8.925000|8.800356|5.646445|5.702423|4.215841|7.975890|4.880981|0.102865|0.111055|0.108544|0.169861|0.216531|0.155386|0.135177|0.500000| |3.223513|4.001833|4.995365|6.496402|8.711800|17.590476|6.357018|6.945130|7.146233|5.818039|4.825049|3.690114|0.081707|0.092156|0.079204|0.099023|0.119370|0.150990|0.114993|0.173006|0.500000| |3.030617|3.798708|4.193627|5.307420|8.827252|17.527477|6.308860|5.437513|4.942342|3.977273|4.573381|3.415505|0.075267|0.084854|0.077502|0.097193|0.120825|0.118981|0.096249|0.211898|0.301315|0.500000| |3.871046|4.892792|5.503559|6.197976|8.842328|17.531671|5.309723|4.814572|5.303468|4.444158|4.556841|3.397230|0.092696|0.112992|0.095902|0.114909|0.162314|0.171675|0.118134|0.217205|0.302692|0.302099|0.500000| |2.894308|3.765722|4.189292|6.134827|8.257434|5.864791|17.589838|8.478753|5.714214|4.134509|8.257646|5.865354|0.075482|0.075483|0.074341|0.108621|0.108623|0.103361|0.103362|0.202348|0.145601|0.164617|0.126236|0.500000| 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