Version2.5 2023-01-07T14:29:19Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 29-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=NCC2CC2(C#C)C(=N)N1 RHF 6-31G(d) (6D,7F) CC1=NCC2CC2(C#C)C(=N)N1 C1[X(C9H11N3)] 63 C1 202 CC1=NCC2CC2(C#C)C(=N)N1 CC1=NCC2C(C(=N)N1)(C2)C#C CC1=NCC2CC2(C#C)C(=N)N1 InChIKey=MDOXPYIBGSWYSZ-UHFFFAOYSA-N InChI=1S/C9H11N3/c1-3-9-4-7(9)5-11-6(2)12-8(9)10/h1,7H,4-5H2,2H3,(H2,10,11,12) InChI=1/C9H11N3/c1-3-9-4-7(9)5-11-6(2)12-8(9)10/h1,7H,4-5H2,2H3,(H2,10,11,12)/f/h10,12H CC1=NCC2CC2(C#C)C(=N)N1 C01[X(C9H11N3)] 63 C1 202 CC1=NCC2CC2(C#C)C(=N)N1 CC[C@@]12C[C@H]2CN[C@H](N[C@@H]1N)C CC[C@]12C[C@H]1CN[C@@H](C)N[C@@H]2N InChIKey=VHJMAUUWXWURAP-XGEHTFHBSA-N InChI=1S/C9H19N3/c1-3-9-4-7(9)5-11-6(2)12-8(9)10/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m1/s1 InChI=1/C9H19N3/c1-3-9-4-7(9)5-11-6(2)12-8(9)10/h6-8,11-12H,3-5,10H2,1-2H3/t6-,7+,8+,9+/m1/s1 5.099080085528D+02 -2.564851378607D+03 686.9497350987 -510.4460387 1-A 1834.4166 43 159 202 |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| -15.60378 -15.54109 -15.54017 -11.33158 -11.32436 -11.26819 -11.25509 -11.24407 -11.23808 -11.23273 -11.23092 -11.21871 -1.31680 -1.23555 -1.19015 -1.15116 -1.03120 -1.01579 -0.94993 -0.90671 -0.82588 -0.80089 -0.78954 -0.71929 -0.70892 -0.68848 -0.66931 -0.64429 -0.61669 -0.59826 -0.56843 -0.55496 -0.54962 -0.53835 -0.52896 -0.47174 -0.46898 -0.44375 -0.42378 -0.39383 -0.38138 -0.35914 -0.35355 |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|A|A|A|A|A| 0.15227 0.19124 0.21168 0.21868 0.24007 0.26046 0.26837 0.27587 0.28370 0.29245 0.30316 0.31530 0.32503 0.33585 0.34593 0.36556 0.37499 0.40101 0.42494 0.45354 0.47153 0.48044 0.49702 0.53220 0.55530 0.61579 0.62899 0.64080 0.69326 0.71740 0.73893 0.74290 0.75321 0.75755 0.76731 0.78230 0.80724 0.82081 0.84485 0.84958 0.85940 0.87193 0.88949 0.90366 0.93195 0.95121 0.95928 0.97751 0.99130 1.00256 1.02206 1.03220 1.04706 1.06989 1.08549 1.09580 1.12028 1.13232 1.13354 1.15108 1.16633 1.16972 1.18193 1.19409 1.20492 1.21010 1.21292 1.23628 1.24099 1.25161 1.27868 1.31246 1.33835 1.37175 1.39476 1.45219 1.48029 1.53434 1.57368 1.59414 1.62347 1.64201 1.65764 1.70996 1.73012 1.74286 1.79485 1.83037 1.83879 1.84274 1.85270 1.88916 1.90054 1.96498 2.00338 2.03483 2.05712 2.07148 2.09814 2.11943 2.14761 2.15191 2.18032 2.20178 2.21673 2.22966 2.27090 2.28470 2.30983 2.32291 2.34037 2.37790 2.41149 2.44805 2.48792 2.50172 2.52241 2.53446 2.56047 2.57180 2.62840 2.64504 2.67425 2.69625 2.70394 2.73838 2.75019 2.79502 2.81389 2.86615 2.88688 2.91360 2.95025 2.97744 3.03083 3.05979 3.08495 3.10222 3.16177 3.19153 3.25702 3.27975 3.29949 3.36231 3.46234 3.63473 3.83962 4.32868 4.45298 4.54641 4.58417 4.62706 4.67614 4.76293 4.82630 4.87534 4.93194 5.04036 5.32724

13.76395 1.7410 -1.0364 0.1446 2.0313 |XX|YY|ZZ|XY|XZ|YZ| -71.6356 -66.1435 -70.7606 -8.4418 9.1331 2.3142

|XX|YY|ZZ|XY|XZ|YZ| -2.1224 3.3697 -1.2473 -8.4418 9.1331 2.3142

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3.1531 26.2950 17.7469 13.0881 3.5719 5.6123 4.9652 4.1678 21.4934 9.3884 128.2046 48.7271 40.2592 11.6368 12.9049 292.8463 11.4187 15.9594 14.7906 9.5362 0.3669 24.0586 25.2372 369.3408 191.9951 6.7131 41.1075 25.7781 21.2188 51.9105 10.2825 8.3044 10.3218 7.1100 67.4048 2.4568 26.8168 5.1844 0.9535 7.5908 4.0439 2.3206 1.0494 0.5984 0.8778 4.3466 2.7809 1.6802 3.7740 3.1653 5.0068 4.6056 9.2747 2.5530 10.1185 1.1389 3.2337 2.7667 3.0739 7.4965 6.2084 2.1125 2.4911 12.8178 7.0732 6.0325 6.0036 2.9145 4.2623 0.3633 2.3904 4.1114 1.3752 4.6047 5.0478 12.4398 6.9856 8.6965 3.1629 4.8511 2.7742 17.0176 17.2627 9.6508 8.2236 11.9019 30.6276 30.3923 177.0872 53.3421 126.1816 69.8400 140.7123 84.7578 66.9282 78.8546 62.9723 28.7247 161.9918 67.1243 0.7403 0.7500 0.7500 0.7500 0.7478 0.7463 0.7403 0.7464 0.7499 0.6987 0.1885 0.7406 0.2847 0.6069 0.6994 0.0988 0.7134 0.1149 0.5298 0.6927 0.7070 0.7151 0.4270 0.7392 0.6302 0.5060 0.6407 0.5639 0.6411 0.5633 0.6310 0.4209 0.6508 0.4393 0.5320 0.2909 0.3033 0.6052 0.2148 0.6296 0.3973 0.7442 0.5382 0.3433 0.6959 0.7476 0.5358 0.4183 0.6342 0.4324 0.1620 0.2906 0.1315 0.0553 0.6734 0.3820 0.1326 0.6060 0.2314 0.7118 0.2335 0.3463 0.2295 0.8507 0.8571 0.8571 0.8571 0.8557 0.8547 0.8508 0.8548 0.8571 0.8226 0.3172 0.8510 0.4432 0.7554 0.8231 0.1799 0.8327 0.2062 0.6926 0.8184 0.8283 0.8339 0.5984 0.8500 0.7731 0.6720 0.7810 0.7211 0.7813 0.7207 0.7737 0.5925 0.7884 0.6104 0.6945 0.4507 0.4655 0.7540 0.3537 0.7727 0.5687 0.8533 0.6997 0.5112 0.8207 0.8556 0.6978 0.5899 0.7762 0.6037 0.2788 0.4503 0.2325 0.1047 0.8049 0.5528 0.2341 0.7547 0.3758 0.8317 0.3786 0.5144 0.3734

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 6 6 7 6 6 6 6 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 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

1363.73125 2181.36339 2366.15158 0.99873 -0.05026 -0.00427 0.05042 0.99695 0.05949 0.00126 -0.05963 0.99822 1 0.06351 0.03971 0.03661 1.32338 0.82735 0.76273 105.45 144.92 198.83 236.41 266.52 359.72 447.70 469.48 511.32 595.91 639.18 662.11 685.01 816.43 827.67 940.56 955.38 983.50 1098.29 1102.37 1120.36 1187.51 1298.03 1411.55 1426.27 1459.50 1476.18 1540.71 1564.32 1645.46 1679.21 1701.87 1727.50 1746.98 1775.71 1849.51 1931.15 1951.28 1978.96 2008.53 2145.02 2197.00 2245.58 2257.38 2329.98 2342.83 2371.65 2389.19 2398.62 2748.45 2791.87 3471.50 4574.26 4608.81 4691.14 4704.59 4791.30 4809.15 4826.24 4915.38 5272.79 5338.47 5531.41 0.203119 0.213542 0.214487 0.167294 -510.242920 -510.232496 -510.231552 -510.278745 1.582861D-04 MUNgauss RevisionA2.1 retrievium 07-Jan-2023 GDB_13 Smiles: CC1=NCC2CC2(C#C)C(=N)N1 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 30.780383 22.316175 19.722386

23.838801 8 6 7 6 2

|36.858105| |12.646547|36.858105| |7.965869|15.200450|53.358707| |5.093334|8.140127|17.875407|36.858105| |4.335541|6.375720|10.598225|12.616405|36.858105| |3.460571|4.705711|6.935657|7.273651|12.781658|36.858105| |4.379288|6.303697|8.350975|7.454376|12.649536|12.662175|36.858105| |3.962077|5.038112|6.443743|5.051575|7.488653|7.466005|13.113097|36.858105| |3.500985|4.098702|5.225380|3.921016|5.279367|5.257961|7.216432|16.047669|36.858105| |5.066134|7.519029|8.404911|6.642246|7.382803|7.356152|12.622653|7.696177|5.407843|36.858105| |4.007083|5.229457|6.115980|4.908795|5.329122|6.143680|7.958359|5.978642|4.630123|15.199431|53.358707| |7.870146|13.594881|10.888499|6.734500|6.200871|5.232070|7.739803|5.881627|4.590107|13.640737|11.064552|53.358707| |17.654810|8.974274|10.424599|4.840518|4.020908|3.168635|3.814624|3.483615|3.131682|4.134491|4.571108|7.778869|0.500000| |17.519197|8.868699|8.324789|4.375919|3.711596|3.123662|3.837188|3.452954|3.080805|4.674046|5.335863|9.672427|0.300264|0.500000| |17.553555|8.894089|8.373993|4.360021|4.053287|3.308927|4.294399|4.177372|3.827431|4.837827|5.280165|9.553840|0.299005|0.301535|0.500000| |4.696286|7.234682|12.364764|17.486354|8.897445|7.078948|6.879277|4.571732|3.574735|7.179954|7.627919|9.439162|0.120394|0.119620|0.110902|0.500000| |4.287345|5.952159|12.583986|17.597232|8.905081|5.952423|5.490890|4.128677|3.370785|4.844563|5.299547|6.686270|0.120169|0.104247|0.103016|0.303432|0.500000| |4.036145|5.448885|9.133476|8.691281|17.712622|8.647075|8.682285|7.109661|5.450693|5.514946|5.764271|6.804106|0.107750|0.094433|0.107899|0.172611|0.212922|0.500000| |3.260202|4.379452|6.382112|6.742139|8.576549|17.724662|8.639197|5.564790|4.209579|6.980587|8.872822|6.782159|0.082902|0.084245|0.084999|0.213369|0.157533|0.170584|0.500000| |2.983700|3.828489|5.599176|5.399891|8.606335|17.735968|8.625674|7.009692|5.368900|5.482396|6.696084|5.661151|0.077095|0.075116|0.080988|0.142472|0.133973|0.211926|0.292366|0.500000| |3.098464|3.449080|4.412389|3.250443|4.134271|4.120000|5.153487|8.490075|18.027517|4.220680|5.153436|5.124290|0.078235|0.076707|0.095462|0.083042|0.079942|0.121127|0.095608|0.119588|0.500000| |4.064299|5.032393|5.695846|4.333412|4.370338|4.724699|5.818666|4.726165|3.894666|10.113169|25.770194|10.644978|0.093498|0.115884|0.108355|0.139135|0.097799|0.099789|0.140865|0.108975|0.091954|0.500000| |7.616570|9.357547|8.157137|5.075789|4.691776|4.219583|5.741908|4.839808|4.036539|9.388907|10.179998|26.018740|0.149784|0.221692|0.195469|0.149436|0.110812|0.110336|0.115049|0.097264|0.095516|0.234907|0.500000| 509.907787 -2564.849930 928.124736 -70.578418 -1197.395824 686.949785 -510.446039 2.001056 403FFFFFFFFFFFEC 41ACF1D065FFFFFB 41458A47BD05F414 40B3E9FFFFFFFFFF 4000000000000000 413B8DC000000002