Version2.5 2022-11-03T05:06:21Z 10.1021/ja902302h Gaussian16 RevisionB.01 DOC1ROB 25-Oct-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1CCN1N(C1CC1)C(N)=N RHF 6-31G(d) (6D,7F) CC1CCN1N(C1CC1)C(N)=N C1[X(C8H16N4)] 78 C1 212 CC1CCN1N(C1CC1)C(N)=N NC(=N)N(N1CCC1C)C1CC1 CC1CCN1N(C2CC2)C(N)=N InChIKey=UKOXUKLZZPYJLW-UHFFFAOYSA-N InChI=1S/C8H16N4/c1-6-4-5-11(6)12(8(9)10)7-2-3-7/h6-7H,2-5H2,1H3,(H3,9,10) InChI=1/C8H16N4/c1-6-4-5-11(6)12(8(9)10)7-2-3-7/h6-7H,2-5H2,1H3,(H3,9,10)/f/h9H,10H2 CC1CCN1N(C1CC1)C(N)=N C01[X(C8H16N4)] 78 C1 212 CC1CCN1N(C1CC1)C(N)=N NC(N(N1CC[C@@H]1C)C1CC1)N C[C@H]1CCN1N(C(N)N)C2CC2 InChIKey=LUZALOBUCWLAMX-LURJTMIESA-N InChI=1S/C8H18N4/c1-6-4-5-11(6)12(8(9)10)7-2-3-7/h6-8H,2-5,9-10H2,1H3/t6-/m0/s1 InChI=1/C8H18N4/c1-6-4-5-11(6)12(8(9)10)7-2-3-7/h6-8H,2-5,9-10H2,1H3/t6-/m0/s1 5.294102399624D+02 -2.779717325419D+03 771.0732091400 -529.9457576 1-A 2090.6599 46 166 212 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0.8524 0.6776 0.1921 0.5644 0.8470 0.6565 0.2964 0.7661 0.8475 0.8433 0.3835 0.5075 0.2573 0.6644 0.3580 0.4394 0.8392 0.8524 0.8295 0.8449 0.7048 0.5159 0.6125 0.8515 0.7508 0.5690 0.6968 0.5312 0.4619 0.5502 0.8446 0.8565 0.8233 0.8283 0.6484 0.7288 0.2627 0.7998 0.3996 0.8336 0.8523 0.8562 0.8208 0.8193 0.3169 0.8484 0.5905 0.8554 0.8563 0.8408 0.8566 0.6679 0.8433 0.7711 0.3380 0.0539 0.2495 0.6377 0.3067 0.8427 0.4597 0.8293 0.8081 0.8283 0.4030 0.1263 0.8468 0.8540 0.5010 0.2617 0.8492 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 7 7 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 14.00307 14.00307 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 1479.30662 2243.26314 2882.04552 0.99976 -0.02080 0.00654 0.02083 0.99977 -0.00447 -0.00644 0.00461 0.99997 1 0.05855 0.03861 0.03005 1.21999 0.80452 0.62620 60.66 115.56 161.21 183.53 223.58 281.93 304.66 338.65 407.29 521.50 538.84 608.63 659.50 668.52 754.05 806.99 870.30 958.70 1014.52 1130.84 1188.60 1225.25 1278.10 1288.93 1306.72 1389.70 1414.71 1440.16 1470.83 1491.48 1559.47 1659.52 1669.80 1722.66 1736.59 1749.49 1756.78 1783.07 1795.96 1818.35 1832.43 1869.38 1891.76 1904.95 1938.97 1967.15 2010.34 2038.16 2049.39 2146.83 2206.03 2225.33 2258.91 2302.99 2312.80 2349.81 2355.57 2362.10 2399.59 2416.25 2597.03 2702.89 4603.93 4630.85 4660.30 4676.26 4697.16 4701.69 4707.95 4760.32 4764.74 4774.78 4798.49 4893.39 4920.15 5386.63 5497.44 5654.67 0.265415 0.277083 0.278027 0.227525 -529.680342 -529.668675 -529.667730 -529.718232 1.693845D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1CCN1N(C1CC1)C(N)=N RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 25.859636 33.206633 17.867155 24.848541 8 6 7 6 2 |36.858105| |12.573654|36.858105| |7.176546|12.343125|36.858105| |5.516961|9.021171|12.378713|36.858105| |7.553966|12.998025|9.180246|13.004317|53.358707| |5.699561|7.624144|5.617265|7.584782|18.618880|53.358707| |4.382187|5.850418|4.757430|6.344807|10.657851|18.064265|36.858105| |3.696404|4.412752|3.589651|4.273711|6.986556|10.315423|12.828933|36.858105| |4.275540|5.531767|4.375384|5.040609|7.977930|10.197213|12.661428|12.749816|36.858105| |4.594605|5.265998|4.331275|5.607850|11.055933|18.511421|7.890635|6.047971|5.145448|36.858105| |4.940627|5.085727|4.252732|5.055657|9.803419|11.127159|5.233010|4.328235|3.967976|13.809597|53.358707| |3.555347|4.009384|3.475905|4.426501|7.497024|11.222277|7.083345|6.257684|4.746297|15.084831|11.022905|53.358707| |17.536082|8.839990|6.268244|4.588963|7.524224|6.036313|3.710439|3.248820|3.821267|3.664180|5.250398|4.057996|0.500000| |17.550360|8.859755|5.366622|4.704504|9.172193|8.118294|4.539326|4.027577|4.487357|4.927188|7.190756|5.186553|0.301019|0.500000| |17.549812|8.838342|6.673068|5.261743|9.347803|6.962484|3.866389|3.258655|3.600470|4.493187|7.158801|4.716664|0.300521|0.300915|0.500000| |8.880833|17.567974|8.796787|7.261020|12.200526|9.511131|6.294560|4.904986|6.924938|4.712719|5.832846|5.157706|0.214791|0.210692|0.173518|0.500000| |5.718347|8.465137|17.616975|8.478489|8.641692|6.184833|4.207591|3.303235|4.131842|3.578939|4.696515|4.091696|0.155088|0.124606|0.143974|0.216902|0.500000| |6.842190|8.661933|17.587713|8.670523|9.863833|6.448539|3.919994|3.083324|3.569092|3.976969|5.677690|4.366403|0.168847|0.139934|0.204977|0.173746|0.299137|0.500000| |4.587929|7.148079|8.698218|17.547176|12.091532|9.409493|7.098490|4.646451|5.774856|5.028143|5.801242|5.796353|0.111329|0.113510|0.117187|0.192140|0.214400|0.172916|0.500000| |4.540947|6.267163|8.402180|17.574083|12.024057|8.437653|5.225165|3.717193|4.090751|5.338002|6.838483|5.922604|0.106923|0.110245|0.128621|0.143717|0.178177|0.211143|0.299091|0.500000| |3.738608|4.964603|4.526744|6.457088|9.047153|12.172146|17.680790|8.744330|8.631476|6.674005|6.311952|8.929092|0.089990|0.103861|0.094805|0.144073|0.113696|0.104602|0.220455|0.156262|0.500000| |3.070140|3.602308|3.100777|3.693417|5.646684|7.658468|8.675005|17.727284|8.548464|4.974738|5.025404|7.631847|0.076561|0.091192|0.076953|0.109507|0.080842|0.075174|0.113593|0.092402|0.216633|0.500000| |3.787361|4.236754|3.346375|3.832843|6.566039|9.675934|8.693397|17.746805|8.630648|6.227559|6.256034|8.716245|0.091872|0.120189|0.092933|0.127580|0.084604|0.081793|0.109988|0.093966|0.173389|0.292954|0.500000| |5.038214|6.316586|4.578649|4.820130|8.032001|9.445041|8.556576|8.656648|17.746575|4.794396|5.351124|5.750004|0.126603|0.151127|0.111929|0.241548|0.120246|0.103740|0.144233|0.107219|0.170767|0.171215|0.213383|0.500000| |3.659930|4.700128|4.056001|4.608684|6.559481|7.572443|8.585657|8.553307|17.698352|4.143974|4.519496|5.381227|0.094205|0.103213|0.087253|0.162933|0.111829|0.092033|0.155407|0.105839|0.212961|0.207705|0.170692|0.292852|0.500000| |6.006529|6.080352|5.103746|5.860402|11.826478|10.634060|4.944678|3.957735|3.876390|9.480562|26.056965|8.197640|0.124826|0.167871|0.190229|0.132387|0.110153|0.143839|0.128476|0.161312|0.122779|0.093563|0.113786|0.109211|0.091170|0.500000| |4.006754|4.078069|3.626967|4.277726|7.387567|8.117443|4.333368|3.724734|3.367845|9.489115|26.045660|10.112667|0.090781|0.116924|0.120676|0.097813|0.083880|0.101152|0.102522|0.124115|0.112071|0.091941|0.109146|0.091522|0.080599|0.317194|0.500000| |3.211741|3.468910|3.070797|3.767468|6.189122|8.191326|5.164634|4.824091|3.820514|10.164436|10.641714|25.843688|0.075683|0.095765|0.089201|0.090156|0.074290|0.080969|0.099201|0.105937|0.136531|0.124892|0.141954|0.097534|0.091063|0.156860|0.233071|0.500000| 529.410884 -2779.719714 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