Version2.5 2022-06-13T06:44:32Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 02-Jun-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1(CC=C2C=CCNC12)C=C RHF 6-31G(d) (6D,7F) CC1(CC=C2C=CCNC12)C=C C1[X(C11H15N)] 75 C1 210 CC1(CC=C2C=CCNC12)C=C CC1(CC=C2C1NCC=C2)C=C CC1(CC=C2C=CCNC12)C=C InChIKey=VQHWGFGJTOKMGK-UHFFFAOYSA-N InChI=1S/C11H15N/c1-3-11(2)7-6-9-5-4-8-12-10(9)11/h3-6,10,12H,1,7-8H2,2H3 InChI=1/C11H15N/c1-3-11(2)7-6-9-5-4-8-12-10(9)11/h3-6,10,12H,1,7-8H2,2H3 CC1(CC=C2C=CCNC12)C=C C01[X(C11H15N1)] 75 C1 210 CC1(CC=C2C=CCNC12)C=C CC[C@]1(C)CC[C@@H]2[C@@H]1NCCC2 CC[C@]1(C)CC[C@H]2CCCN[C@H]12 InChIKey=WHDSIUPDMUCTEX-OUAUKWLOSA-N InChI=1S/C11H21N/c1-3-11(2)7-6-9-5-4-8-12-10(9)11/h9-10,12H,3-8H2,1-2H3/t9-,10+,11-/m1/s1 InChI=1/C11H21N/c1-3-11(2)7-6-9-5-4-8-12-10(9)11/h9-10,12H,3-8H2,1-2H3/t9-,10+,11-/m1/s1 4.793542306782D+02 -2.544748762228D+03 713.5378151225 -479.6678565 1-A 1958.9966 44 166 210 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1.7451 1.6830 1.8048 1.8511 12.5498 8.7550 15.9905 6.4236 6.3811 6.4147 6.2935 6.7463 6.7836 6.9401 6.9936 7.0017 7.1329 7.0706 7.3217 7.3159 7.6619 8.9996 0.4977 0.0507 2.7268 0.3954 0.7096 4.2152 0.5325 0.5929 0.5936 0.2916 0.2578 0.6349 2.5942 2.7525 1.6561 9.1637 1.0777 6.0756 10.4652 22.6645 61.8136 4.9965 17.1939 4.6023 8.7628 15.8980 27.6393 9.8169 41.3030 4.3341 1.1295 1.8570 3.8725 7.0615 6.9994 7.3750 14.6863 8.7000 5.0867 21.7618 1.0049 1.1726 1.1485 7.7734 2.2438 5.0839 6.4467 3.5599 16.8945 4.9102 2.8181 3.9080 0.6920 3.2148 0.5949 18.2130 17.9278 0.2296 6.6719 1.1067 23.6546 49.8442 69.4699 45.2724 39.2929 45.4198 48.0520 24.9303 16.3197 8.5927 13.5094 36.1610 37.6273 19.3547 2.1421 6.1797 4.5007 3.5249 2.4060 1.7312 1.5507 1.2671 0.7985 3.4139 4.2767 3.7142 3.0991 5.5792 10.1996 3.8481 5.6223 3.5039 13.2793 2.4427 4.4949 1.3560 5.1783 9.9770 4.4399 6.6888 5.7651 4.0896 3.1756 1.0585 1.9945 4.2427 7.0657 9.5868 3.4630 1.8238 8.0427 8.1465 1.0939 4.0264 9.6663 50.2743 3.5317 2.2385 6.2762 25.9373 6.0262 5.2431 7.1039 9.6717 12.3295 3.7369 22.2095 30.3031 29.1033 12.2837 3.8279 7.8299 7.4134 34.9394 402.7518 29.1433 127.9378 174.1823 129.3023 109.0407 132.3530 68.3801 43.4798 29.8124 83.1654 127.3846 148.2442 188.8630 62.6860 45.8678 0.7379 0.7401 0.7384 0.7470 0.6849 0.6611 0.6859 0.7041 0.5995 0.7268 0.0663 0.7221 0.7444 0.5271 0.5967 0.3290 0.3878 0.1402 0.7096 0.3656 0.6564 0.1004 0.6863 0.2774 0.6058 0.6620 0.7496 0.7412 0.7399 0.7135 0.6069 0.6216 0.6698 0.6945 0.6148 0.4910 0.7498 0.5276 0.6786 0.6384 0.3860 0.7378 0.6138 0.6577 0.2906 0.7439 0.2261 0.3835 0.5081 0.5249 0.5265 0.5000 0.5691 0.5853 0.7329 0.5499 0.6079 0.1663 0.3640 0.2756 0.4299 0.2486 0.1992 0.0210 0.5308 0.5098 0.7489 0.7463 0.7234 0.6499 0.1300 0.2545 0.2408 0.7354 0.2543 0.8492 0.8506 0.8495 0.8552 0.8130 0.7960 0.8137 0.8264 0.7496 0.8418 0.1244 0.8386 0.8535 0.6904 0.7474 0.4951 0.5589 0.2460 0.8302 0.5355 0.7926 0.1824 0.8140 0.4344 0.7545 0.7966 0.8569 0.8514 0.8505 0.8328 0.7553 0.7667 0.8023 0.8197 0.7614 0.6586 0.8570 0.6908 0.8085 0.7793 0.5570 0.8491 0.7607 0.7935 0.4503 0.8532 0.3688 0.5544 0.6739 0.6884 0.6898 0.6667 0.7254 0.7384 0.8459 0.7096 0.7561 0.2852 0.5337 0.4321 0.6013 0.3982 0.3322 0.0411 0.6935 0.6753 0.8564 0.8547 0.8395 0.7878 0.2300 0.4057 0.3882 0.8475 0.4055 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 6 6 6 6 6 6 6 6 7 6 6 6 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 14.00307 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 1169.79987 2248.83919 2728.46635 0.99997 -0.00288 -0.00761 0.00287 1.00000 -0.00063 0.00761 0.00061 0.99997 1 0.07404 0.03851 0.03174 1.54278 0.80252 0.66145 124.41 135.70 241.83 326.40 362.84 408.74 453.98 463.66 509.57 598.08 634.09 678.08 717.47 760.20 861.82 967.94 999.43 1101.38 1142.18 1171.80 1256.82 1295.55 1352.23 1384.46 1418.99 1450.37 1486.19 1520.07 1549.10 1559.20 1586.19 1613.41 1626.84 1681.27 1712.28 1786.23 1795.59 1827.48 1864.65 1878.19 1909.76 1961.16 2005.95 2058.25 2094.88 2121.72 2137.94 2164.14 2186.74 2226.38 2246.15 2293.63 2350.44 2364.11 2366.17 2382.43 2385.00 2622.83 2689.27 2730.69 4564.29 4580.41 4589.01 4616.39 4651.42 4663.92 4701.60 4719.73 4774.11 4802.66 4809.78 4837.97 4844.44 4913.50 5423.76 0.255079 0.265158 0.266102 0.219892 -479.412777 -479.402698 -479.401754 -479.447965 1.549925D-04 MUNgauss RevisionA2.1 retrievium 13-Jun-2022 GDB_13 Smiles: CC1(CC=C2C=CCNC12)C=C RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 33.848662 23.205696 16.575719 23.525354 9 6 7 8 1 |36.858105| |12.468739|36.858105| |7.395056|12.204395|36.858105| |5.098906|7.880971|12.592437|36.858105| |5.107498|7.899201|8.135333|14.401727|36.858105| |3.786904|5.058204|5.031177|7.493372|13.031056|36.858105| |3.563124|4.470102|4.058410|5.175842|7.910600|14.358140|36.858105| |4.125679|4.971993|4.024799|4.574600|6.648802|7.627129|12.566023|36.858105| |5.738351|7.450821|5.103675|5.343947|7.655466|6.623465|7.612416|13.087796|53.358707| |7.459493|12.242833|7.896203|8.139254|12.584809|7.500516|6.771136|7.932210|17.866713|36.858105| |7.516230|12.545480|7.684080|6.113884|6.108547|4.463872|4.066632|4.497293|8.966653|7.558952|36.858105| |6.480053|7.475009|5.243084|4.302558|4.340995|3.490960|3.345620|3.804597|7.184910|5.321737|14.438915|36.858105| |17.551976|8.765347|6.628808|4.468960|4.219806|3.233344|3.019335|3.384220|6.065989|5.434636|6.846583|6.554874|0.500000| |17.569201|8.789245|5.416553|4.236118|4.517584|3.563074|3.527011|4.328774|8.375868|6.773083|6.741474|6.566644|0.300678|0.500000| |17.555914|8.824476|6.840968|4.934972|4.924370|3.715735|3.483718|3.955945|6.956489|6.845990|5.490465|4.746321|0.301604|0.302043|0.500000| |6.156238|8.619399|17.541315|8.730912|5.960462|4.156950|3.436982|3.396897|5.730552|5.697204|7.440787|5.376516|0.174802|0.130752|0.152335|0.500000| |7.216492|8.674421|17.489707|8.839925|6.454297|4.388239|3.639011|3.628088|5.988465|6.532089|5.612191|4.302442|0.183240|0.144007|0.217003|0.303333|0.500000| |4.027863|5.536287|8.336892|17.701291|8.907987|6.492222|4.512775|3.829103|5.713825|5.630181|4.788475|3.614805|0.102707|0.095468|0.110145|0.201959|0.191645|0.500000| |3.219589|4.142990|4.413985|6.629202|8.655985|17.692586|9.081649|5.467283|6.576914|5.410118|3.774188|3.034745|0.078821|0.083620|0.088633|0.105715|0.109513|0.184879|0.500000| |2.972738|3.568917|3.328909|4.134293|5.605713|9.122043|17.679145|8.570807|7.509826|4.902475|3.343494|2.857016|0.071689|0.082445|0.081402|0.080767|0.084737|0.105736|0.217993|0.500000| |3.561076|4.142109|3.391615|3.762029|5.032662|5.800741|8.901536|17.555244|12.532652|5.743526|4.034128|3.595730|0.083765|0.106286|0.093422|0.082571|0.085111|0.090552|0.126870|0.214486|0.500000| |4.004110|4.478897|3.699388|4.071003|5.577026|6.150728|8.916735|17.499535|12.461947|6.824506|3.869645|3.364591|0.090810|0.118091|0.111503|0.086469|0.096822|0.096059|0.131113|0.199362|0.304823|0.500000| |5.214237|7.024674|4.900694|5.131476|6.884673|6.083520|6.709630|9.432802|25.908504|9.423184|7.655197|6.158596|0.118869|0.154228|0.123618|0.117956|0.113209|0.114511|0.128626|0.142221|0.234381|0.183086|0.500000| |7.333191|8.817279|6.716601|6.653156|8.983746|6.407800|6.074226|7.176781|12.686286|17.485739|5.559194|4.343910|0.145499|0.186519|0.220259|0.136422|0.180084|0.137485|0.135360|0.128070|0.144462|0.203551|0.183495|0.500000| |5.452544|8.673041|7.172435|6.699060|6.529393|4.884965|4.281183|4.423609|8.151544|6.713593|17.651857|9.252350|0.141040|0.137391|0.122416|0.202674|0.142320|0.150525|0.116910|0.098162|0.111499|0.102833|0.203122|0.136747|0.500000| |4.746898|5.421103|4.287114|3.740349|3.756671|3.170123|3.060668|3.398868|6.023448|4.294494|9.133038|17.704813|0.135536|0.134367|0.104037|0.126019|0.099457|0.090842|0.078300|0.074272|0.092145|0.083107|0.147142|0.099311|0.222769|0.500000| |7.186438|6.683770|4.676623|3.763835|3.821466|3.122276|3.051925|3.553558|6.606993|4.854504|9.036728|17.728704|0.212739|0.222786|0.142282|0.130386|0.113421|0.088562|0.075654|0.073164|0.093579|0.090445|0.147126|0.116997|0.173967|0.289951|0.500000| 479.354686 -2544.750336 941.384677 -69.194753 -1193.205725 713.537866 -479.667858 2.000653 4037FFFFFFFFFFFD 41916836CFFFFFFF 412951C41745D173 40D4E74000000001 C000000000000000 4160E251E0000001