Version2.5 2022-07-29T04:38:29Z 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=NN12 RHF 6-31G(d) (6D,7F) CC1CCCC2C3CC3C=NN12 C1[X(C10H16N2)] 78 C1 212 CC1CCCC2C3CC3C=NN12 CC1CCCC2N1N=CC1C2C1 CC1CCCC2C3CC3C=NN12 InChIKey=OQMPPRSLNJXJKP-UHFFFAOYSA-N InChI=1S/C10H16N2/c1-7-3-2-4-10-9-5-8(9)6-11-12(7)10/h6-10H,2-5H2,1H3 InChI=1/C10H16N2/c1-7-3-2-4-10-9-5-8(9)6-11-12(7)10/h6-10H,2-5H2,1H3 CC1CCCC2C3CC3C=NN12 C01[X(C10H16N2)] 78 C1 212 CC1CCCC2C3CC3C=NN12 C[C@H]1CCC[C@H]2[N@]1NC[C@H]1[C@@H]2C1 C[C@H]1CCC[C@@H]2[C@H]3C[C@H]3CNN12 InChIKey=SHJOZDFFZBSEIQ-AATLWQCWSA-N InChI=1S/C10H18N2/c1-7-3-2-4-10-9-5-8(9)6-11-12(7)10/h7-11H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1 InChI=1/C10H18N2/c1-7-3-2-4-10-9-5-8(9)6-11-12(7)10/h7-11H,2-6H2,1H3/t7-,8-,9-,10+/m0/s1 4.964584933323D+02 -2.672809571858D+03 757.3076699456 -496.8243046 1-A 1954.0191 45 167 212 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0.5110 0.8500 0.2899 0.5711 0.2797 0.3106 0.8491 0.8198 0.1520 0.5636 0.2918 0.4780 0.8295 0.8114 0.7699 0.8497 0.7009 0.8463 0.6681 0.7980 0.7479 0.5835 0.5259 0.7371 0.8383 0.8438 0.6940 0.6751 0.7859 0.8280 0.8557 0.4269 0.5586 0.8404 0.8247 0.8341 0.8552 0.7639 0.8112 0.7881 0.8183 0.6657 0.5318 0.6119 0.7646 0.7697 0.2542 0.8520 0.8489 0.8517 0.5859 0.7961 0.8568 0.4234 0.5256 0.6617 0.6914 0.6127 0.0922 0.4069 0.6612 0.8146 0.5540 0.6228 0.7443 0.2864 0.7805 0.5651 0.2623 0.7175 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 6 6 6 6 6 6 6 6 6 6 7 7 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 14.00307 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 1073.26531 2192.92604 2817.71586 0.99993 -0.01202 0.00131 0.01204 0.99967 -0.02284 -0.00103 0.02286 0.99974 1 0.08070 0.03950 0.03074 1.68154 0.82298 0.64050 128.89 190.80 263.70 332.23 382.10 428.98 491.43 500.38 566.79 637.47 691.72 742.98 808.21 860.18 950.33 961.44 1122.07 1217.14 1282.24 1292.72 1310.02 1359.71 1375.15 1406.70 1438.21 1476.64 1512.25 1571.53 1592.95 1617.27 1631.65 1675.59 1712.62 1725.21 1734.85 1777.86 1794.16 1806.81 1844.03 1859.04 1908.36 1930.68 2025.88 2040.65 2075.57 2127.87 2146.68 2175.65 2191.98 2197.93 2204.26 2206.33 2220.94 2247.47 2278.82 2341.84 2349.16 2365.09 2370.38 2375.41 2385.21 2752.02 4524.48 4601.18 4608.34 4610.98 4622.60 4653.84 4660.99 4677.90 4681.22 4708.07 4737.25 4760.37 4785.98 4805.47 4817.38 4880.73 0.269383 0.278876 0.279820 0.234843 -496.554921 -496.545429 -496.544485 -496.589461 1.508502D-04 MUNgauss RevisionA2.1 retrievium 29-Jul-2022 GDB_13 Smiles: CC1CCCC2C3CC3C=NN12 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 23.609751 34.493890 14.379298 22.708603 11 6 7 9 2 |36.858105| |12.412361|36.858105| |7.450971|12.437442|36.858105| |5.953273|7.494904|12.459380|36.858105| |5.062966|6.506777|7.616326|12.477582|36.858105| |6.054902|7.675438|6.522983|7.516050|12.456515|36.858105| |4.226032|5.003203|4.422310|4.913628|7.588790|12.495311|36.858105| |3.741666|4.003979|3.459185|3.763219|5.020445|7.294338|12.719436|36.858105| |3.913064|4.512582|3.738035|3.788810|4.986503|7.456388|12.785095|12.673348|36.858105| |4.725305|5.441469|4.045210|3.782958|4.543854|6.870029|7.614965|7.338900|12.845857|36.858105| |6.483032|8.211191|5.222681|4.511640|5.127456|7.862090|6.679170|5.675517|7.850114|15.163401|53.358707| |7.564152|13.001436|7.811539|6.609089|7.805695|13.015607|7.756741|5.519011|6.842566|8.357954|18.860781|53.358707| |17.538944|8.817204|6.764927|5.219881|4.207827|4.604545|3.434607|3.084422|3.219193|3.799875|6.721385|7.545429|0.500000| |17.584588|8.811171|5.460716|4.601972|4.296974|5.479210|4.138768|3.869029|4.096934|5.283505|9.889396|9.458086|0.301435|0.500000| |17.563462|8.664467|6.718297|6.496070|5.476548|6.407268|4.369401|3.930245|3.852380|4.361557|7.493117|9.008972|0.302293|0.301454|0.500000| |8.970812|17.598369|8.931161|5.522891|4.966343|5.681282|4.245586|3.516162|4.114837|5.176738|10.621691|12.744001|0.217605|0.214790|0.173319|0.500000| |5.499531|8.908741|17.531876|8.889301|6.871334|5.742654|4.260809|3.277761|3.666786|3.906767|6.679226|9.567380|0.142507|0.123800|0.137063|0.224249|0.500000| |7.017424|8.851490|17.537944|8.796902|5.518135|4.876710|3.562498|2.940260|3.119802|3.403620|5.824330|7.675192|0.208502|0.142063|0.174771|0.210369|0.302696|0.500000| |4.561467|5.477034|8.824086|17.538823|8.835795|5.487632|4.089872|3.222164|3.233199|3.171095|4.969507|6.730658|0.118483|0.102468|0.135508|0.124224|0.216394|0.210216|0.500000| |6.451676|6.675300|8.805876|17.526147|8.846157|6.705740|4.488480|3.672037|3.534810|3.564474|5.714050|7.786501|0.157988|0.135480|0.223559|0.137300|0.173727|0.213653|0.303983|0.500000| |4.262329|5.719548|6.848086|8.868027|17.524336|8.917342|7.091986|4.598197|4.897843|4.371898|6.563604|9.548643|0.101971|0.103577|0.120872|0.131477|0.202655|0.139960|0.216038|0.173866|0.500000| |4.219877|4.872586|5.515242|8.794703|17.527131|8.891013|6.953170|4.996730|4.531230|3.943642|5.713161|7.684274|0.100096|0.102562|0.132046|0.108596|0.140125|0.123193|0.209784|0.215091|0.302133|0.500000| |6.710360|6.921481|5.741629|6.801623|8.888285|17.455591|8.913485|7.181477|6.290446|6.106837|9.318710|12.365643|0.137216|0.170804|0.223544|0.142145|0.132894|0.128209|0.139348|0.198059|0.174650|0.216848|0.500000| |3.571548|4.265975|4.082999|4.670235|7.407615|8.616325|17.704565|8.632974|8.647135|5.622388|6.939618|8.175743|0.083700|0.095331|0.102504|0.103227|0.113711|0.092314|0.113812|0.115283|0.218680|0.202635|0.179449|0.500000| |3.099959|3.292496|2.961012|3.250253|4.242133|5.408359|8.587225|17.708828|8.606989|5.449486|5.930048|5.821545|0.073212|0.088365|0.090563|0.082066|0.079213|0.071246|0.079963|0.088223|0.111600|0.122600|0.147623|0.212024|0.500000| |4.062554|4.063082|3.426626|3.718573|4.678072|6.838922|8.582813|17.701945|8.561770|6.822087|7.631517|7.234425|0.091869|0.119685|0.121866|0.097982|0.087532|0.082314|0.087435|0.105098|0.113836|0.129819|0.220275|0.171433|0.292334|0.500000| |3.259498|3.764753|3.251333|3.270602|4.196576|5.502447|8.588157|8.622952|17.688187|8.781138|8.099313|7.186452|0.077058|0.094200|0.088448|0.098998|0.091343|0.076726|0.080159|0.084057|0.120617|0.108160|0.130564|0.211492|0.213178|0.171499|0.500000| |4.085544|4.435898|3.391475|3.147186|3.617971|4.977274|5.473959|5.848637|8.586120|17.681472|13.074962|8.000754|0.094905|0.131385|0.104177|0.123120|0.091603|0.082245|0.075153|0.083785|0.097618|0.089822|0.130437|0.122086|0.131499|0.158373|0.203678|0.500000| 496.458365 -2672.809211 993.247733 -71.028918 -1254.132031 757.307724 -496.824306 2.000737 4061800000000001 418D201038000002 4124B616E93E93EB 41133CE000000000 C034000000000000 41B4BB2F04FFFFFF