Version2.5 2022-11-24T02:54:18Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 11-Nov-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CC(N)(CN)CCCC1N RHF 6-31G(d) (6D,7F) CC1CC(N)(CN)CCCC1N C1[X(C9H21N3)] 93 C1 222 CC1CC(N)(CN)CCCC1N NCC1(N)CCCC(C(C1)C)N CC1CC(N)(CN)CCCC1N InChIKey=KGSFLBHHQJNCAL-UHFFFAOYSA-N InChI=1S/C9H21N3/c1-7-5-9(12,6-10)4-2-3-8(7)11/h7-8H,2-6,10-12H2,1H3 InChI=1/C9H21N3/c1-7-5-9(12,6-10)4-2-3-8(7)11/h7-8H,2-6,10-12H2,1H3 CC1CC(N)(CN)CCCC1N C01[X(C9H21N3)] 93 C1 222 CC1CC(N)(CN)CCCC1N NC[C@@]1(N)CCC[C@H]([C@H](C1)C)N C[C@H]1C[C@@](N)(CN)CCC[C@H]1N InChIKey=KGSFLBHHQJNCAL-DJLDLDEBSA-N InChI=1S/C9H21N3/c1-7-5-9(12,6-10)4-2-3-8(7)11/h7-8H,2-6,10-12H2,1H3/t7-,8+,9+/m0/s1 InChI=1/C9H21N3/c1-7-5-9(12,6-10)4-2-3-8(7)11/h7-8H,2-6,10-12H2,1H3/t7-,8+,9+/m0/s1 5.159411679125D+02 -2.827366142847D+03 811.0445752062 -516.356048 1-A 2424.8820 48 174 222 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7.9139 11.5321 5.2769 1.6595 3.8577 2.5964 5.2231 8.5744 11.7529 2.4332 1.9372 0.6627 0.9820 3.1287 2.1914 3.1232 0.9978 7.5204 2.4948 0.4527 4.5276 2.5544 5.6965 1.1499 4.7786 70.1519 41.7074 8.1421 61.4646 25.3538 40.5262 8.1883 11.4773 57.0281 28.7995 95.9357 92.6761 43.3178 42.4882 67.9973 36.8766 12.2077 58.0113 0.3660 0.7300 0.6875 0.0610 0.6394 1.3948 0.1259 0.1647 0.1982 0.8006 1.1225 0.2217 1.7346 0.0896 0.8020 0.5403 1.2959 0.5121 3.1817 0.7152 0.3365 0.9353 1.6929 1.1371 4.5092 1.4071 0.4352 4.8774 11.0429 1.9667 0.8494 0.9363 2.2149 2.4985 6.1922 5.9332 3.3583 5.6733 1.8585 3.4997 4.9142 2.2625 8.1825 7.8681 7.9676 2.4433 11.9871 4.1506 3.7227 1.7856 6.4991 3.6897 2.8637 8.9961 3.7626 9.8671 1.6449 4.9697 12.1949 5.9896 3.8755 0.9524 1.2981 1.4092 2.7938 1.3734 0.3118 3.8792 9.7333 11.0079 12.6842 11.5385 7.9970 9.9039 8.3825 9.1291 6.3339 3.1079 46.5397 28.6460 38.1176 24.3741 51.6604 107.9856 135.6194 14.0792 165.9254 84.0776 46.3767 78.8594 64.3139 67.5078 30.7090 86.9252 77.0408 115.6238 66.3878 60.8954 84.9045 0.6959 0.7372 0.7238 0.7402 0.7500 0.5229 0.6342 0.7499 0.6347 0.2867 0.6488 0.3515 0.2036 0.7385 0.6254 0.7478 0.1687 0.5322 0.0745 0.7499 0.6197 0.0603 0.0675 0.4348 0.2655 0.1945 0.2806 0.2580 0.3694 0.6706 0.2163 0.7249 0.7254 0.6320 0.7465 0.5662 0.4682 0.7278 0.7456 0.7430 0.5656 0.6294 0.7109 0.5004 0.6451 0.5516 0.5996 0.7235 0.6640 0.7407 0.7417 0.7339 0.7098 0.7500 0.7019 0.5632 0.7314 0.7208 0.7489 0.6081 0.6128 0.7350 0.7453 0.7479 0.7480 0.7459 0.7405 0.7422 0.7498 0.6137 0.6954 0.7059 0.2275 0.3598 0.3682 0.6098 0.5009 0.0623 0.1374 0.7305 0.2561 0.3827 0.4197 0.5735 0.4398 0.3651 0.5554 0.1326 0.1289 0.1235 0.6418 0.6677 0.6964 0.8207 0.8487 0.8398 0.8507 0.8571 0.6867 0.7762 0.8571 0.7765 0.4456 0.7870 0.5202 0.3383 0.8496 0.7696 0.8557 0.2888 0.6947 0.1387 0.8571 0.7652 0.1137 0.1265 0.6061 0.4196 0.3256 0.4383 0.4102 0.5395 0.8028 0.3557 0.8405 0.8408 0.7745 0.8549 0.7231 0.6378 0.8425 0.8543 0.8526 0.7226 0.7726 0.8310 0.6670 0.7843 0.7110 0.7497 0.8396 0.7981 0.8510 0.8517 0.8465 0.8302 0.8571 0.8248 0.7206 0.8448 0.8378 0.8564 0.7563 0.7599 0.8472 0.8541 0.8558 0.8559 0.8545 0.8509 0.8520 0.8570 0.7606 0.8203 0.8276 0.3706 0.5292 0.5382 0.7576 0.6674 0.1174 0.2416 0.8442 0.4078 0.5535 0.5912 0.7289 0.6109 0.5349 0.7141 0.2341 0.2284 0.2198 0.7818 0.8007 0.8211 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 33 6 6 6 6 7 6 7 6 6 6 6 7 1 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 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 1220.12744 2937.62384 3456.37141 0.99999 -0.00155 -0.00307 0.00154 0.99999 -0.00325 0.00307 0.00324 0.99999 1 0.07099 0.02948 0.02506 1.47914 0.61435 0.52215 111.45 158.76 167.61 234.64 246.77 304.12 348.97 391.26 401.00 424.21 465.50 483.55 532.44 544.86 593.05 616.11 636.80 707.05 743.96 786.61 910.58 964.61 1115.13 1161.63 1312.36 1338.67 1344.15 1354.33 1415.03 1438.00 1450.50 1465.21 1488.27 1581.45 1590.66 1598.06 1654.31 1668.69 1678.29 1707.27 1711.79 1745.13 1784.74 1819.85 1863.56 1891.64 1951.89 1967.82 1997.74 2078.25 2089.19 2119.61 2136.79 2166.87 2171.92 2188.44 2217.53 2229.30 2244.08 2251.47 2257.47 2266.10 2349.75 2355.92 2361.23 2364.72 2369.24 2373.84 2381.85 2631.82 2639.93 2652.35 4521.61 4567.16 4579.01 4582.33 4594.13 4603.73 4608.83 4616.65 4629.86 4666.07 4674.45 4686.56 4690.37 4705.07 4733.33 5337.64 5343.34 5385.66 5454.66 5478.53 5501.24 0.330501 0.343195 0.344139 0.292845 -516.025547 -516.012853 -516.011909 -516.063203 1.720409D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1CC(N)(CN)CCCC1N RHF 6-31G(d) (6D,10F) C1 171.173548 |X|Y|Z| 24.359486 39.329550 16.872164 25.284399 7 6 7 |36.858105| |12.425674|36.858105| |7.514654|12.341653|36.858105| |4.946314|7.270609|12.331670|36.858105| |4.767139|6.448829|7.813186|13.014532|53.358707| |3.873219|4.858331|7.647244|12.320685|10.431169|36.858105| |3.083341|3.739245|4.999928|7.629825|8.875893|13.059388|53.358707| |4.046853|5.907581|7.386922|12.375939|10.691262|7.595854|8.696498|36.858105| |4.239899|6.399241|6.158504|7.248859|8.298746|4.847927|5.795953|12.422762|36.858105| |4.847663|7.356069|6.305424|5.785626|6.397590|4.190189|4.773491|7.423349|12.407421|36.858105| |7.514691|12.355732|7.332567|5.474972|6.408751|3.967293|4.381409|5.567286|7.253137|12.348258|36.858105| |6.728031|7.669973|5.812223|4.266848|4.947081|3.440602|3.811965|4.237596|4.922585|7.647810|13.024795|53.358707| |17.524197|8.806444|6.802377|4.843027|6.828501|3.918311|4.290608|3.779285|3.787115|4.019660|5.489645|6.651000|0.500000| |17.556305|8.764965|5.466072|4.051267|5.504763|3.231066|3.651410|3.545058|3.909298|4.531620|7.052186|8.831398|0.301204|0.500000| 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|4.018742|4.693197|7.295293|8.823330|9.283588|17.448821|12.209536|5.522961|4.014176|3.655578|3.684959|4.481884|0.117577|0.091556|0.108733|0.124108|0.234295|0.182426|0.203775|0.168393|0.500000| |3.630674|4.496595|6.913363|8.819318|7.606870|17.557335|12.525224|7.058716|4.650359|4.251530|3.916014|4.818305|0.098759|0.084913|0.100442|0.115147|0.176559|0.210105|0.143115|0.144834|0.303243|0.500000| |3.000785|3.534726|4.541656|6.539445|9.051071|9.324690|25.907882|5.253720|3.796593|3.150205|2.982501|3.531421|0.087488|0.072924|0.078395|0.102303|0.127213|0.113395|0.181050|0.220594|0.229008|0.183585|0.500000| |2.741845|3.229097|4.216651|5.706896|6.635701|9.330560|25.913677|5.139845|3.640681|3.118230|2.860456|3.492623|0.077481|0.066895|0.073924|0.089426|0.114788|0.114567|0.128009|0.147784|0.206783|0.236569|0.329720|0.500000| |3.400887|4.599768|5.468579|8.937554|10.072712|6.902887|9.741814|17.570472|8.860102|5.481057|4.323413|4.670944|0.091019|0.084671|0.086483|0.136555|0.124426|0.139126|0.150869|0.228195|0.140542|0.171085|0.163583|0.156379|0.500000| |3.679545|5.082241|6.548192|8.869808|7.734386|7.309940|8.248648|17.506195|8.918102|7.022188|5.108667|5.742386|0.094332|0.089799|0.097716|0.134070|0.138993|0.194542|0.127617|0.149686|0.147063|0.226061|0.132640|0.146425|0.305735|0.500000| |4.435847|6.615332|5.745313|6.674844|9.193674|4.422979|5.422073|8.788767|17.554580|8.750996|6.870506|6.181652|0.112276|0.116354|0.104878|0.227739|0.125090|0.136968|0.142833|0.169300|0.105766|0.112431|0.103157|0.093574|0.207500|0.173850|0.500000| |3.436017|4.712510|4.614283|5.432580|6.538034|4.114008|5.251267|8.972545|17.523264|8.904941|5.459152|5.604827|0.086666|0.090371|0.087054|0.138220|0.102404|0.123728|0.107137|0.130455|0.095254|0.112403|0.095655|0.094295|0.225110|0.213530|0.304758|0.500000| |4.087377|5.503952|4.659963|4.393649|5.198665|3.406816|4.056308|5.530703|8.828031|17.505531|8.908477|9.122209|0.095527|0.112093|0.105874|0.144615|0.103075|0.132616|0.091779|0.096482|0.084113|0.096357|0.075412|0.075017|0.125628|0.149442|0.198950|0.228944|0.500000| |4.391733|6.205926|6.227739|5.650769|5.826522|4.405347|4.920360|7.249919|8.898075|17.494134|8.847552|10.081007|0.102597|0.111017|0.119268|0.147179|0.129088|0.202036|0.102535|0.105971|0.105495|0.132127|0.088016|0.091230|0.147387|0.227251|0.174195|0.204261|0.305511|0.500000| |6.829938|9.028343|5.495702|4.496241|5.759801|3.361057|3.873167|4.621084|6.251278|8.901067|17.526911|12.706778|0.143486|0.208528|0.158443|0.231477|0.125067|0.141412|0.106444|0.100375|0.087882|0.090613|0.074742|0.070538|0.106017|0.115649|0.184046|0.139608|0.229328|0.176712|0.500000| 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