Version2.5 2022-07-29T03:11:44Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 26-Jul-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCCC2C3CC3C(N)C12 RHF 6-31G(d) (6D,7F) CC1CCCC2C3CC3C(N)C12 C1[X(C11H19N)] 87 C1 218 CC1CCCC2C3CC3C(N)C12 CC1CCCC2C1C(N)C1C2C1 CC1CCCC2C3CC3C(N)C12 InChIKey=YLTSLKAYGKXPTM-UHFFFAOYSA-N InChI=1S/C11H19N/c1-6-3-2-4-7-8-5-9(8)11(12)10(6)7/h6-11H,2-5,12H2,1H3 InChI=1/C11H19N/c1-6-3-2-4-7-8-5-9(8)11(12)10(6)7/h6-11H,2-5,12H2,1H3 CC1CCCC2C3CC3C(N)C12 C01[X(C11H19N1)] 87 C1 218 CC1CCCC2C3CC3C(N)C12 C[C@H]1CCC[C@H]2[C@H]1[C@H](N)[C@H]1[C@@H]2C1 C[C@H]1CCC[C@@H]2[C@H]3C[C@H]3[C@@H](N)[C@@H]12 InChIKey=YLTSLKAYGKXPTM-ZESFFYIMSA-N InChI=1S/C11H19N/c1-6-3-2-4-7-8-5-9(8)11(12)10(6)7/h6-11H,2-5,12H2,1H3/t6-,7+,8+,9+,10-,11+/m0/s1 InChI=1/C11H19N/c1-6-3-2-4-7-8-5-9(8)11(12)10(6)7/h6-11H,2-5,12H2,1H3/t6-,7+,8+,9+,10-,11+/m0/s1 4.817690168972D+02 -2.678940592382D+03 778.0331016912 -482.0193005 1-A 2029.0807 46 172 218 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2173.89 2176.82 2190.70 2200.72 2215.96 2247.81 2258.22 2265.55 2354.84 2358.57 2369.35 2372.92 2381.97 2402.10 2646.60 4536.70 4570.41 4573.31 4582.60 4595.95 4600.14 4613.20 4637.18 4641.88 4653.17 4657.44 4683.38 4744.51 4780.82 4783.55 4799.18 4852.35 5359.03 5479.66 0.307407 0.317576 0.318520 0.272404 -481.711893 -481.701725 -481.700780 -481.746897 1.546772D-04 MUNgauss RevisionA2.1 retrievium 29-Jul-2022 GDB_13 Smiles: CC1CCCC2C3CC3C(N)C12 RHF 6-31G(d) (6D,10F) C1 165.151750 |X|Y|Z| 25.639967 33.868758 14.985881 23.521572 10 6 10 |36.858105| |12.410849|36.858105| |7.484261|12.321397|36.858105| |5.920848|7.378681|12.393828|36.858105| |4.942387|6.266081|7.454763|12.407435|36.858105| |5.875237|7.384032|6.471155|7.591399|12.469912|36.858105| |4.205199|4.975213|4.395894|4.858724|7.315963|12.449750|36.858105| |3.873214|4.159746|3.523738|3.756251|4.882301|7.382386|12.745311|36.858105| |4.165669|4.908926|3.966687|3.938104|5.055542|7.794351|12.650797|12.703359|36.858105| 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|5.504033|8.828164|17.499628|8.870934|6.726490|5.674405|4.211474|3.319755|3.865668|4.569227|5.126900|6.962383|0.145192|0.123664|0.135810|0.222605|0.500000| |7.058576|8.778896|17.525742|8.827042|5.463857|4.848772|3.546852|2.991196|3.282326|3.944036|4.914942|5.557477|0.218455|0.143884|0.170709|0.210130|0.303897|0.500000| |4.565501|5.432444|8.836531|17.528300|8.814235|5.517040|4.020052|3.182594|3.314094|3.525424|4.210730|4.911682|0.122802|0.101673|0.133282|0.123764|0.216844|0.213431|0.500000| |6.434220|6.611499|8.811290|17.517818|8.853356|6.795782|4.462528|3.671895|3.664778|4.025332|5.054103|5.670584|0.165032|0.133347|0.216743|0.136592|0.173810|0.214825|0.304413|0.500000| |4.173704|5.521177|6.686339|8.819028|17.490581|8.861226|6.810536|4.469994|4.929935|4.737979|5.015122|6.849496|0.101970|0.099778|0.119238|0.126924|0.196449|0.138219|0.215032|0.173680|0.500000| |4.132947|4.737656|5.455394|8.797918|17.521607|8.786917|6.517437|4.649058|4.417653|4.134832|4.778236|5.492079|0.100923|0.098287|0.129778|0.105903|0.138472|0.123004|0.210909|0.216122|0.302860|0.500000| |6.513713|6.754694|5.761667|6.932933|8.960899|17.498259|8.857442|7.176362|6.430798|6.644596|8.078141|8.769193|0.137074|0.157500|0.226747|0.138294|0.132695|0.128669|0.141245|0.203635|0.174757|0.216022|0.500000| |3.501986|4.142576|3.941129|4.475363|6.887149|8.452169|17.687974|8.566924|8.429347|5.595524|5.756122|5.957407|0.082762|0.091828|0.102262|0.100020|0.108895|0.089737|0.108359|0.111907|0.199020|0.184054|0.178086|0.500000| |3.179769|3.380667|2.973767|3.183716|4.056265|5.401589|8.603877|17.693072|8.635694|5.354260|6.495217|4.496939|0.074884|0.089620|0.093801|0.084432|0.079264|0.071588|0.077447|0.086540|0.106802|0.111627|0.146104|0.210031|0.500000| |4.234846|4.228364|3.505964|3.741809|4.600378|6.912366|8.572617|17.686235|8.502963|6.696034|9.243264|5.596835|0.095174|0.121503|0.130394|0.101272|0.088909|0.084155|0.087175|0.106063|0.111880|0.123142|0.220628|0.171486|0.293996|0.500000| |3.452373|4.057579|3.418856|3.355507|4.194588|5.633010|8.456055|8.627589|17.686973|8.443331|7.882515|5.933798|0.080871|0.098205|0.094170|0.106770|0.095764|0.080260|0.081231|0.086091|0.119740|0.104256|0.132068|0.202672|0.213787|0.171156|0.500000| |4.821348|6.125957|4.395879|3.778393|4.215206|5.685347|5.795697|5.448108|8.847993|17.568884|12.742787|8.826899|0.109381|0.144027|0.118435|0.178356|0.122162|0.102533|0.088773|0.096324|0.116926|0.097868|0.136074|0.130933|0.123573|0.138220|0.220904|0.500000| |4.660153|4.637569|3.420913|3.151016|3.430416|4.677195|4.847219|5.866251|6.895827|9.401313|25.859144|5.618867|0.104938|0.157190|0.121937|0.125840|0.088808|0.084563|0.074463|0.086812|0.089078|0.085213|0.131938|0.107762|0.133978|0.175967|0.162846|0.227423|0.500000| |6.425033|5.758621|4.086774|3.885166|4.203708|6.167101|5.663890|6.731502|6.808421|9.301245|25.894652|6.882010|0.132757|0.218763|0.181031|0.140391|0.100182|0.099732|0.088360|0.111270|0.102542|0.104020|0.196353|0.119256|0.140903|0.237242|0.143224|0.182863|0.329764|0.500000| |5.460630|9.059787|7.392209|6.131473|7.311963|9.107029|7.217718|5.112524|7.213940|9.157471|7.728798|17.474300|0.124320|0.137070|0.137426|0.221550|0.221962|0.147196|0.136576|0.137687|0.218643|0.146025|0.175814|0.169229|0.114841|0.127305|0.167775|0.234610|0.129662|0.141161|0.500000| 481.769078 -2678.940870 1007.842705 -70.723375 -1260.052462 778.033158 -482.019304 2.000519 4061800000000004 417BD34F60000004 41135B589BD37A72 411C27BC00000001 4038000000000000 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