Version2.5 2022-11-17T04:28:19Z 10.1021/ja902302h Gaussian16 RevisionB.01 SBUNGAY 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: CC1=NC(N)=NN1C(C#C)C#C RHF 6-31G(d) (6D,7F) CC1=NC(N)=NN1C(C#C)C#C C1[X(C8H8N4)] 54 C1 196 CC1=NC(N)=NN1C(C#C)C#C C#CC(n1nc(nc1C)N)C#C Cc1nc(N)nn1C(C#C)C#C InChIKey=SNFLYQKUEFQOHC-UHFFFAOYSA-N InChI=1S/C8H8N4/c1-4-7(5-2)12-6(3)10-8(9)11-12/h1-2,7H,3H3,(H2,9,11) InChI=1/C8H8N4/c1-4-7(5-2)12-6(3)10-8(9)11-12/h1-2,7H,3H3,(H2,9,11)/f/h9H2 CC1=NC(N)=NN1C(C#C)C#C C01[X(C8H8N4)] 54 C1 196 CC1=NC(N)=NN1C(C#C)C#C CCC(N1N[C@H](N[C@H]1C)N)CC CCC(CC)N1N[C@@H](N)N[C@H]1C InChIKey=MEONFCCJFBRQPP-SVRRBLITSA-N InChI=1S/C8H20N4/c1-4-7(5-2)12-6(3)10-8(9)11-12/h6-8,10-11H,4-5,9H2,1-3H3/t6-,8+/m1/s1 InChI=1/C8H20N4/c1-4-7(5-2)12-6(3)10-8(9)11-12/h6-8,10-11H,4-5,9H2,1-3H3/t6-,8+/m1/s1 5.245828652125D+02 -2.506854310937D+03 640.0391700410 -525.2439144 1-A 2026.2331 42 154 196 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.64479 -15.56257 -15.56021 -15.53965 -11.34483 -11.31986 -11.31196 -11.24826 -11.24345 -11.24217 -11.23608 -11.23496 -1.42217 -1.24444 -1.19263 -1.13915 -1.07068 -1.03056 -1.00287 -0.95986 -0.82293 -0.81180 -0.76190 -0.73819 -0.71314 -0.68892 -0.67213 -0.66107 -0.63208 -0.61324 -0.59078 -0.58182 -0.56349 -0.49310 -0.48026 -0.43462 -0.41905 -0.41389 -0.39758 -0.39502 -0.38551 -0.32570 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.17049 0.17720 0.18968 0.22639 0.23370 0.24141 0.26285 0.26739 0.27462 0.28271 0.29412 0.30386 0.31371 0.32266 0.37752 0.38908 0.43940 0.46924 0.47363 0.48990 0.50888 0.55019 0.57330 0.60567 0.60995 0.63196 0.65444 0.71644 0.73859 0.74868 0.75127 0.76751 0.76901 0.80071 0.81995 0.83089 0.84701 0.85762 0.89988 0.90505 0.93621 0.94068 0.94639 0.95477 0.96077 0.97089 0.99073 0.99978 1.02045 1.03149 1.05345 1.05558 1.07574 1.08813 1.11092 1.11553 1.14807 1.14844 1.16191 1.17423 1.18824 1.20551 1.20865 1.22273 1.22787 1.23312 1.24944 1.31701 1.39728 1.44055 1.45858 1.50037 1.51998 1.55052 1.56352 1.61301 1.61626 1.66607 1.69271 1.70066 1.74211 1.74717 1.75358 1.77130 1.77485 1.81090 1.82838 1.85948 1.88006 1.88354 1.89798 1.96028 1.96705 2.00196 2.05890 2.08443 2.12998 2.16560 2.18818 2.19635 2.22099 2.24535 2.25367 2.27903 2.30397 2.30661 2.34241 2.37605 2.39975 2.40272 2.48377 2.51916 2.52723 2.55138 2.56467 2.59805 2.62332 2.65256 2.70305 2.73706 2.75569 2.83571 2.86963 2.88474 2.88991 2.92586 2.93219 2.94311 3.01570 3.03238 3.06020 3.08807 3.11968 3.21990 3.22114 3.27315 3.33059 3.50865 3.52341 3.65028 3.75776 3.84463 4.28736 4.37159 4.50772 4.56382 4.61985 4.64834 4.66347 4.78419 4.81845 4.93621 4.95142 5.33997

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1393.79641 2626.43961 2780.88637 0.99998 0.00439 0.00490 -0.00452 0.99962 0.02702 -0.00478 -0.02704 0.99962 1 0.06214 0.03298 0.03115 1.29484 0.68714 0.64898 39.31 100.62 181.53 196.78 198.25 333.77 358.74 404.15 436.86 502.21 544.96 574.27 690.82 802.77 817.59 885.69 962.73 997.72 1041.13 1151.43 1167.28 1171.26 1198.69 1200.81 1255.34 1361.87 1468.14 1602.56 1608.70 1647.65 1688.72 1781.55 1817.94 2067.25 2074.90 2146.63 2232.33 2256.17 2318.87 2346.49 2378.14 2480.80 2576.99 2648.42 3496.77 3498.60 4630.71 4702.35 4713.64 4795.77 5274.40 5275.32 5475.88 5633.23 0.163432 0.174578 0.175522 0.125546 -525.080482 -525.069336 -525.068392 -525.118368 1.676203D-04 MUNgauss RevisionA2.1 retrievium 17-Nov-2022 GDB_13 Smiles: CC1=NC(N)=NN1C(C#C)C#C RHF 6-31G(d) (6D,10F) C1 160.074896 |X|Y|Z| 33.613096 22.435385 19.825204

24.635038 5 6 7 2 3

|36.858105| |12.738307|36.858105| |7.683410|14.635764|53.358707| |5.375371|9.150446|19.111654|36.858105| |3.968623|5.606884|10.901397|13.877457|53.358707| |5.220950|8.648758|11.592411|14.731899|11.035472|53.358707| |7.583024|14.301349|12.016462|9.220524|7.614516|19.028295|53.358707| |6.105539|7.579335|7.265046|5.522464|5.484185|10.632689|17.957855|36.858105| |4.598579|5.425080|5.865085|4.646268|4.965296|8.643468|10.718697|12.894626|36.858105| |3.721736|4.224033|4.876814|3.881442|4.405029|6.749538|7.459007|7.158236|16.086374|36.858105| |4.617033|5.439682|5.873873|4.642601|4.938900|8.629862|10.717570|12.890245|7.795297|5.457656|36.858105| |3.739664|4.236476|4.885766|3.877195|4.371395|6.736758|7.457813|7.156628|5.457071|4.317587|16.084806|36.858105| |17.561821|8.891022|8.142536|4.613765|4.804736|6.363275|9.056380|6.036923|4.930879|4.066474|4.359477|3.509248|0.500000| |17.561174|8.886743|8.132827|4.609898|4.787121|6.366654|9.061399|6.050902|4.354413|3.501979|4.966870|4.099840|0.300771|0.500000| |17.640136|9.064506|10.065671|4.930441|5.243252|6.047598|7.732958|4.583614|3.703404|3.135445|3.717337|3.150908|0.300841|0.300719|0.500000| |3.809600|5.091781|10.227004|9.560586|26.024694|8.220169|6.430400|3.513222|3.145098|2.809330|3.219169|2.905915|0.092761|0.094461|0.106996|0.500000| |3.444935|4.682076|8.070884|9.530451|26.017952|10.248502|6.836165|3.841308|3.544257|3.182986|3.620472|3.283695|0.086450|0.087512|0.091519|0.317693|0.500000| |7.228193|7.324442|6.729642|4.660220|4.767900|7.867808|12.744431|17.598684|9.170633|6.051392|9.169872|6.051614|0.211287|0.211518|0.142425|0.087800|0.091252|0.500000| |3.146506|3.487524|4.185796|3.322462|3.931963|5.502711|5.799373|5.123306|8.499832|18.022043|4.249864|3.579205|0.095634|0.082319|0.075884|0.070385|0.079557|0.127217|0.500000| |3.161399|3.496765|4.192863|3.317917|3.897592|5.491650|5.797635|5.122493|4.249880|3.579631|8.499373|18.022089|0.082508|0.096383|0.076274|0.073138|0.082400|0.127231|0.085814|0.500000| 524.582746 -2506.853648 887.852319 -70.864548 -1165.283131 640.039216 -525.243915 2.001260 400FFFFFFFFFFFFB 41C0DC2B88FFFFFE 4159B105630C30C0 40437FFFFFFFFFFF 4014000000000000 40C5658000000000