Version2.5 2022-04-05T23:46:05Z 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)C1CC2=C(C1)CCCC2 RHF 6-31G(d) (6D,7F) CC(C)C1CC2=C(C1)CCCC2 C1[X(C12H20)] 90 C1 220 CC(C)C1CC2=C(C1)CCCC2 CC(C1CC2=C(C1)CCCC2)C CC(C)C1CC2=C(CCCC2)C1 InChIKey=BRNSFCAXWQLHGQ-UHFFFAOYSA-N InChI=1S/C12H20/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h9,12H,3-8H2,1-2H3 InChI=1/C12H20/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h9,12H,3-8H2,1-2H3 CC(C)C1CC2=C(C1)CCCC2 C01[X(C12H20)] 90 C1 220 CC(C)C1CC2=C(C1)CCCC2 CC([C@@H]1C[C@H]2[C@@H](C1)CCCC2)C CC(C)[C@H]1C[C@H]2CCCC[C@H]2C1 InChIKey=LMLWAZGWVVFEGX-GDNZZTSVSA-N InChI=1S/C12H22/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h9-12H,3-8H2,1-2H3/t10-,11+,12+ InChI=1/C12H22/c1-9(2)12-7-10-5-3-4-6-11(10)8-12/h9-12H,3-8H2,1-2H3/t10-,11+,12+ 4.658783994820D+02 -2.543991943008D+03 729.8307469343 -466.0703512 1-A 2813.3197 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| 60.3230 83.3587 145.5198 147.4396 207.1210 241.8317 260.1489 298.7709 321.4155 329.0451 333.0783 377.7665 450.8631 479.8319 515.0488 522.6356 573.6446 639.4442 697.4058 772.6518 894.0582 906.3038 917.1197 948.4657 965.1017 986.9670 1010.5138 1012.7781 1024.5130 1044.7989 1062.4159 1109.2631 1132.5044 1140.3263 1191.7595 1204.0109 1208.3874 1238.2032 1259.2887 1272.0371 1280.3999 1300.3430 1304.9892 1325.4374 1353.4925 1384.8814 1410.4958 1421.3991 1447.2864 1475.2440 1479.5489 1489.7843 1509.4448 1515.7739 1530.0048 1545.4927 1552.1226 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0.0363 0.0495 0.1180 0.1163 0.1256 0.1936 0.1670 0.3016 0.3725 0.3988 0.4383 0.5180 0.6318 0.6740 1.0352 0.9717 0.9466 1.0951 1.3083 1.1490 0.9706 0.8003 0.7863 1.2136 0.9613 0.9436 1.3543 2.3773 1.5386 1.4524 2.0653 1.0988 1.8474 2.0867 1.4732 1.4184 1.5967 1.5346 1.4879 1.6475 1.4548 1.3857 1.5555 1.8058 1.6039 1.9946 1.8368 1.9450 2.0030 2.1723 2.3179 2.9682 2.1305 1.8078 1.7099 1.7062 1.6558 1.6988 1.7405 1.6980 1.7676 1.7071 1.7806 1.7051 18.1109 6.3328 6.3068 6.3885 6.3396 6.3383 6.4530 6.4465 6.4252 6.2379 6.2771 6.5835 6.6128 6.6561 6.6892 6.7535 6.8413 6.8452 6.8807 6.9311 6.9433 0.0216 0.0006 0.0655 0.0286 0.0449 0.0097 0.0312 0.5153 2.5741 1.2136 0.4035 0.1191 0.0456 0.0222 0.0029 0.0113 0.1217 0.0359 0.0252 0.0238 0.3760 0.5793 0.3770 0.3616 1.1078 0.4927 0.9193 0.0353 0.1986 0.1006 2.2236 0.8735 0.1030 0.2799 0.4685 0.4170 0.5670 0.0885 0.0786 0.7604 3.6616 3.5356 1.4367 0.5416 3.4167 1.9822 2.1569 2.1206 9.6350 3.9753 3.3934 1.4828 1.0448 0.0242 3.0402 0.2620 2.1615 4.3248 4.1458 0.5758 1.6846 0.0817 0.9908 1.6980 2.2872 1.5284 1.6095 0.1572 7.7164 0.0573 17.1574 28.0903 14.6414 84.1403 28.6534 31.1272 17.4969 10.7540 24.5886 36.6173 106.3891 4.7876 66.8184 84.8003 91.7091 95.8830 1.2207 122.5454 40.3801 61.6663 0.0334 0.2036 0.1206 0.1448 0.2267 0.0531 0.7498 2.4803 0.1601 0.6510 0.2623 0.1292 3.8233 2.8201 1.8299 1.3744 3.2275 3.3876 2.3392 5.8634 10.4000 17.8936 2.3892 0.6098 0.8116 1.3264 1.3994 2.8697 5.7182 5.5945 4.9788 2.1293 0.2389 4.9839 1.8132 2.0874 11.6906 3.3320 4.0522 5.5731 1.8875 7.5905 6.8256 9.9812 4.1951 2.2719 16.6654 1.4802 0.7524 0.1829 3.8162 8.0182 0.7324 6.7843 1.1820 11.5107 2.1378 0.7315 1.5452 33.8830 9.4226 13.8747 22.0110 12.2741 2.3856 19.1063 24.2380 12.7674 1.3967 27.6098 28.9344 38.4549 88.7302 95.0796 146.3899 59.7279 105.0870 46.4209 0.4205 181.9384 35.3638 143.9963 113.1747 123.3461 199.6124 66.4668 8.3626 149.5527 30.1653 73.1933 0.7488 0.7499 0.7499 0.7500 0.7043 0.7491 0.3194 0.1537 0.5436 0.3399 0.6924 0.6968 0.2877 0.7478 0.2479 0.2487 0.7475 0.4246 0.7077 0.0770 0.1486 0.1161 0.1578 0.7379 0.7374 0.7381 0.7275 0.7409 0.7499 0.7499 0.6919 0.6654 0.7493 0.6876 0.4521 0.6342 0.6928 0.7278 0.7114 0.7371 0.2530 0.6874 0.6688 0.5599 0.6011 0.6765 0.7473 0.3906 0.7462 0.7463 0.5410 0.7498 0.7490 0.4142 0.1900 0.7498 0.7499 0.7500 0.7399 0.7074 0.7500 0.7500 0.7500 0.7500 0.7471 0.7100 0.7264 0.4130 0.7447 0.2657 0.4540 0.7177 0.3893 0.2071 0.1741 0.0873 0.4926 0.5706 0.7141 0.0446 0.5107 0.1782 0.7500 0.1118 0.2374 0.7493 0.7500 0.5765 0.7500 0.7170 0.8563 0.8571 0.8571 0.8571 0.8265 0.8566 0.4842 0.2665 0.7043 0.5073 0.8182 0.8213 0.4469 0.8557 0.3972 0.3984 0.8555 0.5961 0.8288 0.1429 0.2587 0.2080 0.2726 0.8492 0.8489 0.8493 0.8423 0.8512 0.8571 0.8571 0.8179 0.7991 0.8567 0.8149 0.6227 0.7762 0.8185 0.8424 0.8314 0.8487 0.4038 0.8147 0.8015 0.7179 0.7509 0.8070 0.8554 0.5617 0.8546 0.8547 0.7021 0.8570 0.8565 0.5858 0.3193 0.8570 0.8571 0.8571 0.8505 0.8286 0.8571 0.8571 0.8571 0.8571 0.8552 0.8304 0.8415 0.5845 0.8536 0.4199 0.6244 0.8356 0.5604 0.3432 0.2966 0.1605 0.6600 0.7266 0.8332 0.0853 0.6761 0.3025 0.8571 0.2012 0.3837 0.8567 0.8571 0.7313 0.8571 0.8352 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 801.41357 3691.46244 4329.71492 1.00000 -0.00005 0.00078 0.00005 1.00000 0.00104 -0.00078 -0.00104 1.00000 1 0.10808 0.02346 0.02000 2.25195 0.48890 0.41683 86.79 119.93 209.37 212.13 298.00 347.94 374.30 429.86 462.45 473.42 479.23 543.52 648.69 690.37 741.04 751.96 825.35 920.02 1003.41 1111.67 1286.35 1303.97 1319.53 1364.63 1388.57 1420.03 1453.90 1457.16 1474.05 1503.23 1528.58 1595.98 1629.42 1640.68 1714.68 1732.30 1738.60 1781.50 1811.84 1830.18 1842.21 1870.90 1877.59 1907.01 1947.37 1992.54 2029.39 2045.08 2082.32 2122.55 2128.74 2143.47 2171.75 2180.86 2201.34 2223.62 2233.16 2243.78 2263.85 2340.29 2349.45 2352.28 2356.59 2358.54 2364.01 2371.25 2375.16 2379.64 2387.32 2752.64 4548.93 4550.22 4556.71 4561.59 4564.19 4578.87 4589.20 4590.87 4592.93 4603.01 4616.13 4618.15 4625.97 4638.30 4654.21 4661.57 4671.89 4686.54 4703.46 4707.15 0.316553 0.327896 0.328841 0.279581 -465.753798 -465.742455 -465.741511 -465.790771 1.652188D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC(C)C1CC2=C(C1)CCCC2 RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 22.549074 46.653658 11.326742 22.840546 9 6 9 |36.858105| |12.427720|36.858105| |7.590989|12.427743|36.858105| |7.504795|12.405803|7.504334|36.858105| |6.192215|7.322857|4.824704|12.306172|36.858105| |4.218316|5.077774|3.912353|7.928649|12.623709|36.858105| |3.911623|5.075442|4.218287|7.930916|8.116016|14.403962|36.858105| |4.824106|7.320861|6.192830|12.303654|7.800815|8.118532|12.619449|36.858105| |2.998643|3.692186|3.326382|4.944124|5.013559|7.623146|12.667527|7.157547|36.858105| |2.637497|3.057230|2.726070|3.957589|4.398721|6.723479|7.612317|4.836704|12.422047|36.858105| |2.726408|3.079171|2.637362|3.919514|4.847233|7.606883|6.714840|4.403561|7.528740|12.442443|36.858105| |3.327768|3.695834|2.999346|4.941742|7.165582|12.665500|7.617734|5.013536|6.318492|7.527994|12.421613|36.858105| |17.540743|8.772251|6.992619|5.466399|4.675246|3.461400|3.286669|4.000061|2.625352|2.323502|2.396656|2.837237|0.500000| |17.563413|8.720735|5.491131|6.788301|6.924072|4.474534|3.899955|4.472804|2.983012|2.693115|2.878359|3.620231|0.302190|0.500000| |17.517962|8.769613|6.833234|6.806664|5.562457|3.964325|3.697612|4.473349|2.882868|2.568411|2.613511|3.182763|0.301697|0.301577|0.500000| |8.915134|17.477355|8.915361|8.919133|6.748055|4.928748|4.922371|6.743671|3.655831|3.021399|3.107788|3.666007|0.212630|0.213038|0.173500|0.500000| |5.491195|8.720882|17.563550|6.787227|4.473678|3.901373|4.473758|6.924272|3.616398|2.862514|2.705313|2.984455|0.142300|0.122293|0.139247|0.213065|0.500000| |6.993168|8.772270|17.540734|5.466224|4.000621|3.287650|3.460620|4.674991|2.834779|2.382790|2.335980|2.627020|0.212757|0.142300|0.170737|0.212619|0.302194|0.500000| |6.832567|8.769480|17.517950|6.806744|4.473114|3.696616|3.966809|5.565140|3.186096|2.654093|2.531385|2.880360|0.170698|0.139242|0.201505|0.173501|0.301575|0.301698|0.500000| |6.897277|8.913832|6.895119|17.497018|8.905987|6.619694|6.630549|8.907961|4.530354|3.764887|3.620865|4.516614|0.141052|0.168405|0.205148|0.174988|0.168317|0.141033|0.205087|0.500000| |6.131029|6.098580|4.269736|8.644299|17.522816|8.762807|5.989503|5.703414|4.179292|3.923977|4.356787|6.528803|0.127598|0.202338|0.165039|0.149629|0.106869|0.101168|0.115455|0.225869|0.500000| |6.229224|7.061072|4.558469|8.663804|17.463799|8.877340|6.382761|6.317576|4.362493|3.891273|4.477185|6.273589|0.136084|0.210021|0.143326|0.209097|0.117346|0.109953|0.112517|0.175521|0.303438|0.500000| |4.556808|7.056597|6.225414|8.663873|6.323340|6.399142|8.867931|17.463099|6.243523|4.298209|4.025194|4.375872|0.109907|0.117312|0.112492|0.208891|0.209859|0.135990|0.143298|0.175508|0.131309|0.163693|0.500000| |4.272285|6.103196|6.139234|8.646768|5.702209|5.981521|8.762318|17.527473|6.533714|4.467398|3.838960|4.169934|0.101224|0.106908|0.115539|0.149677|0.202602|0.127718|0.165328|0.225937|0.129522|0.131242|0.303410|0.500000| |2.821114|3.491631|3.188413|4.379302|4.399111|6.102978|8.930177|6.305215|17.473584|8.794535|6.529596|5.283544|0.069964|0.077909|0.074026|0.099735|0.098156|0.076865|0.082910|0.108230|0.101356|0.113147|0.175387|0.158267|0.500000| |2.844692|3.493040|3.307454|4.576124|4.303493|5.814298|8.912577|6.637554|17.509151|8.805104|5.503525|4.874151|0.069733|0.076938|0.077441|0.093784|0.101493|0.078005|0.090124|0.122674|0.103257|0.103319|0.158291|0.195974|0.304463|0.500000| |2.311226|2.652321|2.423041|3.281209|3.544419|4.916847|5.550326|3.978246|8.809758|17.536819|8.807588|5.484564|0.057553|0.065253|0.062534|0.073546|0.071220|0.059737|0.065539|0.087137|0.089220|0.090086|0.102636|0.105288|0.219132|0.205962|0.500000| |2.606408|2.962532|2.665664|3.867138|4.249410|6.180344|6.640557|4.514388|8.854136|17.511583|8.864858|6.912739|0.063473|0.073674|0.072048|0.079250|0.076744|0.064563|0.073751|0.107146|0.110109|0.101321|0.107526|0.120417|0.174064|0.220387|0.303200|0.500000| |2.665531|3.040601|2.605993|3.734925|4.542148|6.623041|6.163379|4.270316|6.916422|8.867744|17.510443|8.854080|0.065934|0.078230|0.069659|0.087901|0.074965|0.064767|0.068217|0.092992|0.110148|0.123758|0.114648|0.101883|0.194248|0.139657|0.211516|0.173935|0.500000| |2.423475|2.658503|2.311195|3.272160|3.981643|5.549422|4.913886|3.544775|5.484652|8.806552|17.536455|8.807614|0.059864|0.071369|0.065206|0.074213|0.065343|0.057657|0.062239|0.086128|0.104578|0.103899|0.090978|0.088600|0.137190|0.123211|0.214562|0.211404|0.303199|0.500000| |3.188355|3.411264|2.818966|4.513464|6.255715|8.933070|6.091500|4.373597|5.269262|6.512203|8.791388|17.477624|0.075431|0.096274|0.087400|0.091190|0.076858|0.068837|0.077117|0.122403|0.180235|0.146579|0.104078|0.106090|0.120499|0.122387|0.136964|0.193436|0.174113|0.219329|0.500000| |3.313209|3.564800|2.849424|4.474474|6.702705|8.915725|5.818890|4.323882|4.881866|5.505296|8.804847|17.506149|0.079349|0.103417|0.086389|0.100945|0.077811|0.070707|0.075065|0.111397|0.174879|0.185758|0.110122|0.099758|0.122949|0.108631|0.123241|0.139547|0.220756|0.205529|0.304530|0.500000| 465.878348 -2543.991899 951.822818 -69.610419 -1195.901153 729.830799 -466.070354 2.000412 4038000000000002 416EB42F3FFFFFFE 41055BF4590B2163 40ED22C000000000 403E000000000001 415CB0EF80000000