Version2.5 2022-04-06T07:22:32Z 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=CC12CCCCC1(C)C2C RHF 6-31G(d) (6D,7F) CC=CC12CCCCC1(C)C2C C1[X(C12H20)] 90 C1 220 CC=CC12CCCCC1(C)C2C CC=CC12CCCCC2(C1C)C CC=CC12CCCCC1(C)C2C InChIKey=BRWNTVHWQPBMRG-UHFFFAOYSA-N InChI=1S/C12H20/c1-4-7-12-9-6-5-8-11(12,3)10(12)2/h4,7,10H,5-6,8-9H2,1-3H3 InChI=1/C12H20/c1-4-7-12-9-6-5-8-11(12,3)10(12)2/h4,7,10H,5-6,8-9H2,1-3H3 CC=CC12CCCCC1(C)C2C C01[X(C12H20)] 90 C1 220 CC=CC12CCCCC1(C)C2C CCC[C@]12CCCC[C@@]2([C@H]1C)C CCC[C@@]12CCCC[C@]1(C)[C@H]2C InChIKey=YOOMSTHKBUOFED-UTUOFQBUSA-N InChI=1S/C12H22/c1-4-7-12-9-6-5-8-11(12,3)10(12)2/h10H,4-9H2,1-3H3/t10-,11-,12+/m1/s1 InChI=1/C12H22/c1-4-7-12-9-6-5-8-11(12,3)10(12)2/h10H,4-9H2,1-3H3/t10-,11-,12+/m1/s1 4.658039234892D+02 -2.575767136503D+03 745.8969904882 -466.0175738 1-A 2360.6481 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| 63.9950 109.7593 129.2452 145.5204 171.0570 199.8064 207.9370 221.7843 273.5325 275.9214 334.0918 352.9355 370.8967 396.3988 436.3802 464.9792 494.3483 567.9053 588.7452 649.5301 729.0973 774.8307 850.4496 892.9655 920.0598 927.8742 992.6393 1006.0928 1031.0637 1041.4785 1073.3521 1095.0523 1122.6251 1124.5903 1153.3188 1162.2766 1180.4442 1183.5109 1206.1501 1233.0124 1245.1517 1260.0391 1286.3829 1322.6905 1335.5820 1383.4029 1408.3923 1421.7001 1449.9225 1472.7371 1491.2127 1507.7089 1522.2666 1537.2494 1541.3922 1562.8555 1567.7658 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0.0447 0.0356 0.0490 0.0916 0.0784 0.1897 0.1387 0.2006 0.2625 0.3048 0.4153 0.3692 0.4465 0.6315 0.5744 0.9247 1.0495 1.0140 0.6701 0.8860 1.2203 1.0384 1.0858 1.0592 1.2075 0.8748 1.2202 0.8233 1.3210 1.3826 1.1642 1.2658 1.5924 1.7921 1.9679 1.5909 1.4062 2.8185 1.7387 1.7674 2.1277 1.5439 1.6552 1.6316 1.7535 1.7797 1.8657 2.0022 2.1356 2.3707 1.9006 1.8537 1.8146 3.1103 1.6284 1.6726 1.7073 1.6706 1.6718 1.7421 1.7250 1.7028 1.8331 1.8519 11.6710 6.3491 6.4129 6.2365 6.3571 6.3023 6.4534 6.3114 6.7359 6.6875 6.7844 6.7859 6.8395 6.8507 6.8683 6.9244 6.9847 7.0277 7.0785 7.2324 7.2791 0.0548 0.1363 0.0261 0.1532 0.0393 0.0693 0.6208 0.5506 0.1480 0.2559 0.2074 0.0536 1.2525 0.2597 0.0236 0.1781 0.2785 0.6642 2.4506 1.3072 3.0158 0.5596 9.1969 0.6754 0.6476 0.2810 2.6955 2.9350 2.7471 9.8778 1.8727 3.7680 25.4328 2.6743 1.0706 2.6115 2.3064 0.9291 0.8188 1.0646 7.4205 3.8513 9.7692 1.0299 0.8727 0.4582 3.1366 0.7821 3.2838 0.0961 1.3896 0.1017 1.9068 1.7988 1.1931 3.1536 3.7973 1.3503 1.7580 4.0839 0.2347 0.8537 6.3233 2.8321 1.2554 5.4803 4.5074 1.5478 2.7504 2.0202 27.9647 60.0318 54.5858 6.3413 36.1401 24.1153 58.4086 65.1084 53.4800 60.1143 38.9014 98.3273 40.6625 55.0783 27.3831 4.6885 34.8707 55.2641 17.2693 42.1327 3.8593 0.7694 0.2735 1.2855 0.2621 0.2820 0.7196 0.5010 1.2558 0.4968 2.6171 0.9334 0.4631 1.3325 2.6090 1.7736 6.8782 1.6424 4.6496 6.1986 10.5797 6.6539 13.6138 5.2295 8.2641 2.2808 7.4989 1.9027 5.1591 10.4504 4.0787 12.4999 1.4765 6.1973 4.9985 5.1844 1.7374 7.0653 4.0524 3.4765 4.1448 10.8193 9.7106 4.6970 3.1535 4.7975 3.8790 8.7572 11.0672 38.7317 7.6576 0.4807 3.8853 0.2935 1.4076 12.7585 11.0956 5.6896 5.9263 15.8970 22.0180 17.4385 38.6715 8.3820 12.4506 4.7298 15.9427 9.3480 5.7003 105.7755 20.9441 34.5712 253.7705 22.5762 41.5208 116.1664 185.6412 40.5071 226.7447 105.1552 130.3038 40.7263 62.2758 113.8308 66.1087 52.1818 50.4626 31.2768 60.1706 38.6696 0.7468 0.7414 0.7176 0.7320 0.7111 0.7484 0.7010 0.5544 0.6676 0.6494 0.2813 0.1299 0.6275 0.1733 0.1372 0.7415 0.3319 0.7405 0.1618 0.0712 0.3822 0.3785 0.5344 0.5650 0.7007 0.1053 0.7278 0.7085 0.6364 0.4644 0.6916 0.7189 0.6273 0.6560 0.7416 0.7320 0.6795 0.4707 0.2963 0.7045 0.4207 0.4610 0.4987 0.7471 0.3375 0.7379 0.1916 0.7499 0.5790 0.2692 0.6634 0.7312 0.7288 0.5257 0.6223 0.5604 0.5711 0.7254 0.3054 0.7499 0.7441 0.7175 0.5842 0.7495 0.7492 0.6113 0.7483 0.7250 0.7321 0.2713 0.6020 0.4744 0.0883 0.6630 0.1547 0.2148 0.0905 0.7370 0.1337 0.5769 0.7499 0.5501 0.7455 0.7497 0.7439 0.4747 0.1901 0.6804 0.2103 0.2614 0.8551 0.8515 0.8356 0.8453 0.8312 0.8561 0.8242 0.7133 0.8007 0.7874 0.4391 0.2299 0.7711 0.2954 0.2414 0.8515 0.4984 0.8509 0.2786 0.1329 0.5530 0.5491 0.6965 0.7221 0.8240 0.1905 0.8424 0.8294 0.7778 0.6342 0.8177 0.8365 0.7710 0.7922 0.8516 0.8453 0.8092 0.6401 0.4572 0.8266 0.5923 0.6311 0.6655 0.8552 0.5047 0.8492 0.3216 0.8571 0.7334 0.4242 0.7976 0.8447 0.8431 0.6891 0.7672 0.7183 0.7270 0.8408 0.4679 0.8571 0.8533 0.8355 0.7375 0.8568 0.8566 0.7588 0.8560 0.8406 0.8454 0.4268 0.7516 0.6435 0.1623 0.7974 0.2680 0.3537 0.1660 0.8486 0.2359 0.7317 0.8571 0.7098 0.8542 0.8569 0.8532 0.6438 0.3195 0.8098 0.3475 0.4145 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 1484.58036 2598.77281 3161.33454 0.99999 -0.00504 0.00200 0.00505 0.99997 -0.00613 -0.00196 0.00614 0.99998 1 0.05834 0.03333 0.02740 1.21566 0.69446 0.57088 92.07 157.92 185.96 209.37 246.11 287.48 299.18 319.10 393.55 396.99 480.68 507.80 533.64 570.33 627.85 669.00 711.26 817.09 847.07 934.53 1049.01 1114.81 1223.61 1284.78 1323.76 1335.00 1428.19 1447.54 1483.47 1498.46 1544.31 1575.54 1615.21 1618.03 1659.37 1672.26 1698.40 1702.81 1735.38 1774.03 1791.50 1812.92 1850.82 1903.06 1921.60 1990.41 2026.36 2045.51 2086.12 2118.94 2145.52 2169.26 2190.20 2211.76 2217.72 2248.60 2255.67 2269.59 2298.72 2338.85 2354.35 2355.17 2360.53 2363.39 2369.01 2369.40 2382.08 2389.69 2396.70 2725.85 4584.95 4586.40 4588.37 4590.71 4603.34 4605.73 4609.96 4636.75 4645.32 4651.58 4652.38 4664.51 4672.24 4678.05 4699.88 4736.36 4757.56 4768.77 4826.81 4850.88 0.314212 0.326578 0.327522 0.276480 -465.703362 -465.690996 -465.690051 -465.741093 1.711957D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC=CC12CCCCC1(C)C2C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 26.163325 36.375421 18.787370 26.149034 7 6 7 |36.858105| |12.663770|36.858105| |7.620076|14.401646|36.858105| |4.857900|7.543444|12.720233|36.858105| |4.288822|6.478571|7.503740|12.469203|36.858105| |3.201167|4.278800|4.878215|7.384683|12.461828|36.858105| |2.954742|3.795016|4.466632|6.451755|7.622459|12.500571|36.858105| |3.003861|3.805685|4.838754|7.196114|6.321500|7.548015|12.455524|36.858105| |3.755328|4.973216|7.303953|12.437013|7.236463|6.459855|7.349037|12.368293|36.858105| |3.669071|4.447800|6.270025|7.168541|4.818905|4.334521|5.059390|7.545819|12.518472|36.858105| |3.814189|5.092142|7.385406|12.573848|7.321119|6.164291|5.621110|7.336931|12.679742|7.266901|36.858105| |3.722910|4.551274|6.208502|7.112282|4.865847|4.171676|3.898903|4.858299|7.114549|6.068918|12.565198|36.858105| |17.519467|8.860609|5.929610|4.184954|3.891442|2.998059|2.819508|2.807101|3.373681|3.340078|3.294299|3.144583|0.500000| |17.519685|8.862428|5.930834|4.190746|3.855804|2.944876|2.661819|2.681788|3.274431|3.144834|3.465975|3.476744|0.302896|0.500000| |17.561855|8.841766|7.191388|4.594304|3.823069|2.954258|2.807283|2.957846|3.765776|3.896427|3.794062|3.880693|0.301157|0.301141|0.500000| |8.692889|17.695597|9.126648|6.840972|7.331811|4.664529|3.917166|3.688333|4.509765|3.852745|4.651845|4.000936|0.207241|0.207416|0.171571|0.500000| |7.148086|9.318805|17.722756|8.669667|5.431871|4.011068|3.886999|4.464605|6.829508|7.070610|6.742177|6.606436|0.154423|0.154574|0.224454|0.175467|0.500000| |4.336315|6.436496|6.686775|8.876804|17.517966|8.820563|5.528327|4.813524|5.510919|3.989244|6.400577|4.705138|0.107238|0.113688|0.104905|0.218272|0.137189|0.500000| |4.596668|6.956787|7.118854|8.930341|17.530586|8.976663|6.853975|5.438655|5.976307|4.458334|5.458032|4.009334|0.121221|0.111863|0.110391|0.236731|0.143827|0.303504|0.500000| |2.924598|3.798567|4.367480|6.466026|8.761099|17.522879|8.841653|6.904478|5.980818|4.058070|6.498878|4.434127|0.075069|0.076287|0.076078|0.112487|0.103200|0.214534|0.174418|0.500000| |2.966105|3.841750|4.091527|5.459975|8.894888|17.534403|8.824985|5.494040|4.769940|3.531234|4.609905|3.415872|0.078835|0.076921|0.075047|0.120855|0.094679|0.211280|0.222813|0.304422|0.500000| |2.532128|3.128272|3.563748|4.764656|5.519311|8.801600|17.530533|8.856716|5.436914|4.144917|4.492628|3.337570|0.067773|0.064381|0.067221|0.090053|0.088751|0.123314|0.142132|0.209843|0.214348|0.500000| |3.097526|3.956920|4.517353|5.993513|7.082403|8.911858|17.504427|8.848348|6.436209|4.921059|4.780156|3.496025|0.084089|0.076246|0.081125|0.114166|0.108755|0.142539|0.209242|0.173944|0.212088|0.303275|0.500000| |2.674253|3.302564|4.100065|5.819493|5.257919|6.563277|8.863013|17.509090|8.850203|6.128851|7.005617|4.889429|0.069045|0.067777|0.073588|0.089366|0.107466|0.120155|0.122885|0.194265|0.137920|0.221832|0.174633|0.500000| |2.802824|3.417843|4.231918|5.558199|4.896981|5.536743|8.908339|17.543381|8.854296|7.675826|5.503433|4.116444|0.074090|0.069109|0.077782|0.090987|0.113112|0.107928|0.126813|0.139851|0.123928|0.209619|0.222027|0.304957|0.500000| |3.679679|4.369463|5.780963|6.157525|4.550123|4.111799|4.993699|6.758416|8.832125|17.532986|5.474026|4.602266|0.096427|0.086017|0.107913|0.106111|0.175492|0.103513|0.124894|0.102915|0.095869|0.114236|0.146082|0.145881|0.213510|0.500000| |4.062369|4.745741|6.810859|6.602914|4.375430|3.761368|4.082587|5.456100|8.662891|17.635376|6.797786|6.740511|0.099955|0.096071|0.125702|0.109112|0.251177|0.105541|0.113161|0.099459|0.087217|0.095126|0.111270|0.132322|0.148760|0.302584|0.500000| |3.052217|3.565839|4.682107|5.396177|4.003252|3.856625|4.598087|7.070617|8.879757|17.527036|6.114953|5.476430|0.078134|0.074717|0.090025|0.088365|0.143977|0.094779|0.102329|0.103943|0.088740|0.110623|0.120682|0.177808|0.217040|0.301728|0.303628|0.500000| |3.280198|4.265517|5.520070|8.722157|7.106267|6.988643|5.890543|7.137889|8.763366|5.471985|17.662189|8.851404|0.080370|0.085097|0.088942|0.114860|0.137418|0.181619|0.142363|0.238914|0.142287|0.135681|0.130582|0.214224|0.143913|0.122851|0.138825|0.139244|0.500000| |4.133969|4.851052|6.761786|6.538613|4.391156|3.671869|3.545755|4.390921|6.553563|6.608862|8.707770|17.617159|0.095467|0.105069|0.125902|0.112448|0.232677|0.116465|0.105945|0.103773|0.085409|0.084358|0.091835|0.117654|0.108621|0.139023|0.237934|0.159485|0.172145|0.500000| |3.741871|4.506028|5.667734|6.108197|4.632433|3.916433|3.480059|4.033566|5.400438|4.594601|8.867413|17.539588|0.086664|0.101031|0.106267|0.112514|0.159394|0.133910|0.106120|0.117507|0.091630|0.084085|0.087329|0.113352|0.095570|0.103924|0.140138|0.116126|0.212173|0.303119|0.500000| 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