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1.6527 1.6789 1.7484 2.1769 10.7549 10.4208 14.4396 6.2716 6.2150 6.4192 6.7420 6.8261 6.7354 6.9781 7.0108 7.1605 7.0043 7.2923 7.7130 8.5817 9.0305 9.3626 0.2442 0.5035 2.7866 0.8378 2.2053 1.4119 10.2783 22.7567 32.4951 15.3042 10.2603 6.8223 14.4726 3.4090 2.9080 12.8107 8.4401 13.9639 11.6571 13.8377 32.5571 14.9267 46.8520 45.4415 24.7562 22.6265 65.5622 31.0160 33.1385 44.6982 0.3035 30.6981 5.2315 4.1729 4.3500 22.7698 11.0788 139.9370 3.6941 2.4349 49.8235 44.3315 70.7268 3.4213 5.5965 99.0349 39.5078 58.2391 5.2947 19.8950 10.9430 5.7715 3.6431 11.0297 8.0908 11.0714 60.4365 447.5148 121.5398 7.4711 70.4241 56.7590 43.5948 39.6766 39.1703 19.5247 27.7690 29.5388 21.0588 5.5975 8.9377 15.6547 0.4388 1.0643 0.6054 2.4648 0.9563 1.4043 2.9143 1.3419 1.4269 3.9354 1.9319 2.5093 1.1401 1.5316 1.2414 3.7044 1.6416 1.9984 3.4182 4.3468 4.7467 4.5281 12.9391 4.6192 5.9168 5.9324 1.2671 3.5670 4.2397 4.3332 2.3008 3.3075 4.5760 3.7969 5.3754 2.1842 0.5999 1.4840 7.6901 2.6341 3.8649 7.9873 4.5964 7.5452 11.3585 9.8952 3.7101 3.5732 3.2067 3.0551 8.5507 13.4849 3.0127 24.1487 18.2692 9.6531 15.0634 19.3182 13.0620 8.1540 31.5928 56.9577 35.1146 62.4108 150.3368 100.0144 89.8633 61.6933 58.5696 58.6010 47.3666 65.5734 89.2741 69.8436 68.5697 111.3110 205.3134 78.6630 0.7323 0.7468 0.6733 0.7415 0.7309 0.7404 0.7416 0.7328 0.7425 0.6232 0.5190 0.7241 0.4538 0.4712 0.4395 0.1181 0.7040 0.0569 0.4568 0.1153 0.3710 0.6144 0.7192 0.4623 0.4886 0.6202 0.7476 0.2951 0.4440 0.4587 0.7499 0.1423 0.3106 0.5022 0.7166 0.7213 0.7311 0.7430 0.7493 0.2297 0.7323 0.6869 0.7233 0.6992 0.2841 0.4991 0.4463 0.3784 0.3842 0.5899 0.2400 0.7457 0.6910 0.7487 0.7121 0.7233 0.7051 0.7373 0.1028 0.2626 0.4606 0.0656 0.0624 0.7436 0.7141 0.1268 0.7088 0.3969 0.4030 0.1154 0.3338 0.7459 0.1240 0.3236 0.7402 0.8455 0.8550 0.8048 0.8515 0.8446 0.8508 0.8517 0.8458 0.8522 0.7678 0.6833 0.8400 0.6243 0.6406 0.6107 0.2112 0.8263 0.1077 0.6271 0.2068 0.5413 0.7612 0.8366 0.6323 0.6565 0.7656 0.8556 0.4557 0.6150 0.6289 0.8571 0.2492 0.4740 0.6686 0.8349 0.8381 0.8447 0.8525 0.8567 0.3736 0.8455 0.8144 0.8394 0.8229 0.4425 0.6659 0.6172 0.5491 0.5551 0.7420 0.3871 0.8543 0.8173 0.8563 0.8319 0.8394 0.8270 0.8488 0.1864 0.4160 0.6307 0.1232 0.1176 0.8529 0.8332 0.2250 0.8296 0.5682 0.5745 0.2069 0.5005 0.8545 0.2207 0.4890 0.8507 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 7 6 7 6 6 6 6 7 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 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 1.00783 1.00783 1313.71048 2327.27961 3109.44006 0.99969 -0.02448 -0.00497 0.02448 0.99970 0.00004 0.00497 -0.00016 0.99999 1 0.06593 0.03722 0.02786 1.37377 0.77547 0.58041 36.97 117.91 195.79 239.60 306.85 323.13 354.77 407.04 428.29 471.09 504.30 525.02 588.51 614.50 726.57 812.18 924.61 929.92 1028.23 1096.65 1166.13 1194.44 1238.28 1266.86 1350.01 1379.13 1463.28 1480.54 1495.07 1515.25 1574.93 1593.21 1677.38 1692.33 1719.84 1728.71 1757.45 1819.44 1857.06 1900.18 1984.29 2031.24 2104.89 2123.12 2140.21 2172.96 2207.34 2236.48 2256.41 2276.74 2288.34 2294.25 2338.07 2340.29 2357.81 2364.53 2633.52 2679.04 2695.62 2750.41 4509.87 4579.89 4607.19 4638.79 4661.07 4706.88 4722.73 4751.86 4799.09 4811.25 4829.52 4923.96 5356.88 5427.94 5483.20 0.254275 0.265746 0.266690 0.216596 -512.569063 -512.557592 -512.556647 -512.606742 1.680195D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1=CCN(C=N)C(=C)CC1N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 25.854397 35.041800 14.975031 23.850428 7 6 7 6 1 |36.858105| |12.623263|36.858105| |7.693449|14.415875|36.858105| |4.875674|7.576395|12.594036|36.858105| |4.214923|6.131391|7.651198|13.044369|53.358707| |3.461296|4.509715|5.521688|7.776966|18.991425|36.858105| |3.200452|3.980995|5.074718|6.775478|11.184413|15.118208|53.358707| |4.093901|5.840567|5.952408|7.676616|18.314875|7.890629|7.220701|36.858105| |3.217882|4.204749|4.272192|5.413955|10.874193|6.400113|6.214227|14.407954|36.858105| |5.156436|7.425359|6.109995|6.113484|10.384034|5.340585|5.555924|12.585582|7.680074|36.858105| |7.417191|12.481249|7.623591|6.333273|8.279589|4.330429|4.914376|7.306329|5.191655|12.374103|36.858105| |5.385962|7.769817|6.219577|6.013235|7.329956|3.887239|4.515764|6.382890|5.097972|7.765830|13.053456|53.358707| |17.585356|8.830119|7.302043|4.622165|5.293703|3.324881|4.354842|3.591906|2.881969|4.195986|5.438175|5.928647|0.500000| |17.510591|8.842137|5.984283|4.208366|5.356811|3.330774|4.145271|3.951204|3.145354|5.180283|6.684909|6.362277|0.301237|0.500000| |17.503259|8.838079|5.942123|4.185077|4.930833|2.994350|3.782578|3.633656|2.961520|4.544056|6.740416|7.446325|0.300993|0.303004|0.500000| |7.161398|9.207079|17.678343|8.613579|7.940630|4.832992|6.610233|4.560796|3.509355|4.623309|5.485227|6.410662|0.226927|0.155362|0.153906|0.500000| |4.135557|5.658348|8.927614|17.693074|12.673844|7.712471|11.165431|5.725463|4.511757|4.619298|4.691746|6.197515|0.115161|0.100614|0.099868|0.224663|0.500000| |4.453841|6.683161|8.907696|17.615772|12.529997|5.975492|7.137837|7.190708|5.500965|5.777072|6.334978|9.779067|0.114873|0.105915|0.112718|0.181880|0.302026|0.500000| |3.120601|3.920443|4.433847|5.639318|12.731712|17.617564|12.541037|7.612556|7.010983|5.217522|3.978895|4.837648|0.082255|0.085864|0.076000|0.108782|0.149824|0.131824|0.500000| |2.805825|3.354299|4.056302|5.008380|8.234957|10.227192|25.888088|4.457826|4.066588|3.546080|3.107986|3.896929|0.078177|0.075602|0.068428|0.109934|0.160016|0.114907|0.239296|0.500000| |2.840490|3.622055|3.848436|5.070511|9.840710|6.644873|6.618899|9.088042|17.724845|5.487410|4.169229|5.755932|0.072504|0.076512|0.072916|0.090699|0.125208|0.143920|0.205609|0.122493|0.500000| |3.001642|3.766323|3.649110|4.287522|7.695726|4.782692|4.980515|9.103081|17.730185|7.042706|4.837802|6.535862|0.074007|0.082929|0.078295|0.084837|0.101190|0.122995|0.147471|0.093335|0.288693|0.500000| |5.331337|7.006871|5.805570|5.415836|9.291515|5.335100|5.624309|8.959299|6.113489|17.519581|8.909527|7.685226|0.121860|0.160739|0.124521|0.128354|0.119871|0.133068|0.148784|0.101551|0.130883|0.157755|0.500000| |4.282849|5.494562|4.591285|4.665328|7.659843|4.345773|4.662155|9.002220|7.478479|17.541096|8.896971|9.438204|0.098146|0.122294|0.110794|0.102390|0.103758|0.129326|0.123744|0.085314|0.146131|0.228706|0.302989|0.500000| |7.577299|9.004316|5.704911|4.691242|6.284317|3.578119|4.166963|5.484179|4.295722|9.048548|17.455009|12.254905|0.147710|0.210826|0.207896|0.126501|0.103918|0.129651|0.094293|0.075238|0.097664|0.117693|0.218186|0.226508|0.500000| |5.590499|7.244767|5.784607|5.220372|6.024025|3.363626|4.062821|4.847078|4.035973|5.707997|9.330885|25.886359|0.126661|0.129185|0.171388|0.128536|0.115659|0.171689|0.085072|0.072151|0.097241|0.106768|0.127567|0.145222|0.217514|0.500000| |4.405317|5.717370|4.753887|4.798155|6.345524|3.519666|4.070457|5.907034|5.189127|7.180003|9.327618|25.861114|0.100936|0.112206|0.126445|0.105467|0.105984|0.155889|0.092606|0.073187|0.117883|0.145498|0.144918|0.208754|0.220733|0.327453|0.500000| 512.313482 -2656.795713 973.776006 -72.042392 -1242.748617 729.925278 -512.823339 2.000995 400FFFFFFFFFFFFD 419A27D923FFFFFE 4132997DF7777776 40A3AFFFFFFFFFFF 4018000000000000 4110693C00000000