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1.2518 6.0572 3.0787 3.1089 12.2904 6.4053 5.3105 64.9107 6.2549 4.6622 3.9612 71.4473 87.5244 9.0282 42.3903 8.4513 58.4279 46.1435 36.6324 24.6547 20.4005 13.0544 26.4009 14.9819 156.9584 2.8596 0.7277 1.6659 5.4211 4.2608 7.1468 1.1017 2.3271 1.7243 14.3351 114.0049 1.8049 28.2459 2.3859 1.9395 2.0058 13.0911 2.7428 7.7708 9.5844 10.7375 7.7430 3.4759 207.5361 45.3511 26.5587 482.5394 0.5058 31.1760 44.6577 18.8660 53.8448 5.2256 42.2796 5.8400 60.4941 59.0649 62.2504 1.7114 5.4377 47.8284 1.2779 1.7964 3.0680 7.5158 4.9858 3.9911 1.4276 2.6326 2.6863 4.4624 1.6755 3.7455 3.6173 1.8795 2.0223 5.1352 9.6575 3.5035 3.8599 3.1610 5.2203 2.4210 8.3429 1.9730 4.0478 3.7352 5.3234 2.1643 4.4135 4.5456 3.0570 3.5480 7.6405 7.2714 2.6616 9.8238 0.6518 5.4081 1.3073 3.5877 23.0152 4.5317 2.7147 3.8263 9.6812 1.0999 3.4602 2.4116 11.7673 14.4487 12.7323 6.3777 3.9439 56.4729 61.3359 143.9177 72.8976 104.6154 55.2616 86.7117 44.4880 49.8725 83.9645 108.6257 224.5398 34.5179 65.0115 43.2357 61.7468 0.7020 0.7491 0.6027 0.7471 0.7472 0.7337 0.6828 0.7333 0.7500 0.6110 0.7464 0.4668 0.5345 0.2074 0.3638 0.7451 0.2161 0.3345 0.3816 0.7359 0.2679 0.7299 0.2736 0.6876 0.3188 0.5300 0.2962 0.4439 0.5160 0.6496 0.6980 0.7499 0.5189 0.7432 0.0384 0.5266 0.6222 0.7429 0.7038 0.7470 0.6000 0.6809 0.6861 0.6845 0.5246 0.7500 0.6077 0.7084 0.5257 0.7354 0.7443 0.5099 0.5577 0.2478 0.1485 0.2851 0.4368 0.0328 0.1812 0.7450 0.2185 0.6122 0.5614 0.3779 0.2035 0.2439 0.1336 0.6401 0.2658 0.8249 0.8566 0.7521 0.8553 0.8553 0.8464 0.8115 0.8461 0.8571 0.7585 0.8548 0.6365 0.6966 0.3436 0.5336 0.8540 0.3554 0.5013 0.5524 0.8478 0.4226 0.8439 0.4297 0.8149 0.4834 0.6928 0.4571 0.6149 0.6808 0.7876 0.8222 0.8571 0.6833 0.8527 0.0740 0.6899 0.7671 0.8525 0.8262 0.8552 0.7500 0.8101 0.8139 0.8127 0.6882 0.8571 0.7560 0.8293 0.6891 0.8475 0.8534 0.6754 0.7161 0.3971 0.2586 0.4437 0.6080 0.0635 0.3068 0.8538 0.3586 0.7595 0.7191 0.5485 0.3381 0.3922 0.2357 0.7806 0.4200

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

1421.59383 2112.27449 2811.22229 0.99852 0.05395 0.00729 -0.05392 0.99853 -0.00459 -0.00753 0.00419 0.99996 1 0.06093 0.04101 0.03081 1.26952 0.85441 0.64198 107.10 118.21 195.05 229.28 335.52 379.32 404.24 430.76 451.03 480.59 493.83 570.85 631.45 732.08 822.73 860.62 889.14 960.35 1011.66 1141.84 1175.02 1191.15 1223.08 1246.79 1334.96 1361.82 1383.78 1484.68 1535.45 1566.25 1587.68 1604.11 1625.22 1672.78 1701.17 1766.29 1876.12 1902.00 1961.39 2036.20 2080.39 2109.45 2135.11 2183.11 2199.20 2243.13 2256.69 2274.83 2321.38 2363.42 2371.57 2450.06 2655.94 2691.97 2776.14 3477.27 4532.52 4601.49 4677.21 4690.70 4714.58 4717.94 4767.92 4781.26 4815.80 5270.52 5397.41 5520.16 5552.78 0.229770 0.240762 0.241706 0.193397 -511.366921 -511.355929 -511.354985 -511.403294 1.620292D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1C=CN=CNC(C#C)C1N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 25.675176 32.041596 16.527968

23.867981 8 6 7 6 2

|36.858105| |12.410260|36.858105| |7.592164|12.597524|36.858105| |5.316090|7.309219|14.369087|36.858105| |4.468725|5.724075|7.613002|13.625219|53.358707| |4.040514|5.241798|5.898797|7.946712|20.628877|36.858105| |3.996088|5.456915|5.459105|6.206728|10.783320|13.955812|53.358707| |4.844323|7.444565|6.320065|5.988272|8.337150|7.603233|17.782291|36.858105| |3.849767|5.142692|4.322922|4.098723|5.769843|5.191399|10.990526|12.906850|36.858105| |3.226533|4.004979|3.428390|3.267347|4.596383|4.023547|7.645294|7.155243|16.056555|36.858105| |7.469226|12.334719|7.274370|5.970930|7.859442|6.239007|10.200900|12.168186|7.608500|5.392543|36.858105| |6.356263|7.427264|5.597972|5.241389|7.921463|6.527367|9.391921|7.662264|5.808877|4.544495|13.110393|53.358707| |17.560139|8.784951|7.004155|4.903961|5.389054|3.497658|4.651960|4.035100|3.299286|2.829198|5.461131|6.399603|0.500000| |17.519885|8.745554|5.508703|4.191462|5.074933|3.548472|4.967253|4.499369|3.832976|3.303251|6.933270|8.237550|0.301758|0.500000| |17.570342|8.743708|6.781233|5.343374|6.472633|4.208900|5.371212|4.446611|3.535914|2.985097|6.604690|9.233817|0.302510|0.300496|0.500000| |8.991699|17.463045|9.183926|5.820479|6.252652|4.352683|6.502235|6.834129|5.192093|4.140126|9.076936|7.630735|0.216979|0.214257|0.174144|0.500000| |6.681313|8.786422|17.664001|9.417719|7.670364|4.517915|5.801070|4.879248|3.653829|3.014849|5.402778|5.885708|0.200832|0.138982|0.160829|0.226379|0.500000| |4.351986|5.428832|9.330974|17.684760|12.715502|6.068352|6.627383|4.622383|3.429861|2.834714|4.489043|5.517639|0.118510|0.098025|0.121660|0.131012|0.236352|0.500000| |3.419883|4.125833|4.486679|5.736434|13.079791|17.642174|12.815575|5.659506|4.427001|3.634421|4.887773|7.545180|0.083388|0.085615|0.100979|0.097870|0.101245|0.134589|0.500000| |3.508281|4.475384|4.303726|4.749528|8.173201|9.701325|26.053816|9.285557|8.021805|6.035211|6.233439|8.694773|0.083702|0.091980|0.097430|0.111436|0.097450|0.109100|0.247715|0.500000| |4.716373|7.563035|7.156077|6.520811|8.019662|6.527154|12.497387|17.622535|9.203606|6.039149|8.786367|7.754010|0.114581|0.118665|0.116396|0.215156|0.158134|0.143097|0.135743|0.185618|0.500000| |2.794440|3.319913|2.890104|2.766884|3.884324|3.327717|5.922403|5.121781|8.491345|18.022154|4.219002|5.082204|0.069247|0.080458|0.072327|0.095969|0.072252|0.068157|0.086024|0.131485|0.126993|0.500000| |6.801747|9.049859|5.515740|4.531850|5.921427|4.700843|7.783750|8.926688|7.778862|5.938398|17.595105|12.760230|0.142286|0.205250|0.159252|0.235905|0.125785|0.101181|0.109375|0.144374|0.196487|0.130311|0.500000| |6.272972|7.046369|6.071527|6.096487|9.871771|7.554515|9.094482|6.503526|4.782669|3.820269|9.286568|25.905261|0.132379|0.152942|0.205951|0.142640|0.127401|0.128169|0.177754|0.165774|0.144955|0.089102|0.184335|0.500000| |6.615930|6.502409|4.780292|4.333584|6.257823|4.897189|6.927071|5.736973|4.859222|4.062411|9.374928|25.930388|0.133748|0.192368|0.201883|0.142745|0.108217|0.097221|0.121842|0.136074|0.127770|0.096172|0.240991|0.328247|0.500000| 511.056967 -2607.879386 949.506639 -71.287532 -1218.603311 707.006621 -511.596691 2.001056 3CEFFFFFFFFFFFFE 41A581DD19FFFFFD 413F48876BA2E8B6 40AC17FFFFFFFFFF BBD79CA100000000 413C239BFFFFFFFE