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2.8434 2.4738 1.7112 1.6787 1.6908 1.7861 8.9462 13.7876 6.4486 6.3647 6.2922 6.6234 6.6856 6.5995 6.8744 7.0030 7.0352 6.9640 7.0394 7.0888 6.9609 7.2154 7.6515 0.0218 0.1583 0.2554 0.5690 0.0082 0.6962 0.6614 0.8578 1.4881 1.5200 0.4810 0.6745 7.0099 2.3172 0.1681 12.5990 9.2225 13.2293 1.3338 3.5257 13.2460 3.4703 9.1872 1.2039 6.1444 0.8773 1.2005 41.3106 11.4527 14.5434 0.6927 1.5832 0.3776 4.3840 1.3349 1.6441 5.4563 6.7422 4.8654 6.2896 1.9326 1.1996 14.0704 7.8116 0.2797 8.4433 10.3100 8.1121 6.1979 1.4557 3.4721 3.2696 0.9091 17.2306 2.0337 2.9115 1.4479 2.3177 5.2312 6.4686 29.4866 26.9320 47.7558 49.1945 38.7845 50.1889 45.8505 17.6593 48.3454 16.4675 14.4288 53.8090 12.9636 43.5465 17.8679 4.0969 4.1526 1.6635 2.9681 0.1351 1.3596 4.4325 0.8640 2.7534 2.5751 1.9710 5.1929 15.9147 5.1138 6.2531 3.7553 6.5335 3.4922 7.7960 11.4771 5.2048 2.8438 7.3783 4.2928 1.6568 2.6241 3.2461 5.3368 3.7019 1.7226 5.5607 6.5074 2.9830 7.0159 2.0182 4.2885 2.5157 2.5828 7.6591 4.1161 13.0015 10.7350 13.6786 16.5030 1.9265 7.0085 3.5968 16.8403 2.8926 13.4350 6.8223 1.9880 36.6042 20.9787 23.0391 23.1365 7.5806 9.0146 19.5605 240.3912 69.2195 115.8168 110.5467 89.6339 147.1270 153.9966 88.0012 17.2801 28.9565 71.7344 57.4049 163.4381 55.7212 197.7542 79.1694 0.6956 0.6546 0.7221 0.5897 0.7472 0.6185 0.6503 0.7476 0.7424 0.5975 0.7417 0.3388 0.3478 0.5931 0.2710 0.4769 0.3153 0.2857 0.2030 0.1901 0.7265 0.6899 0.5024 0.6424 0.4976 0.7182 0.7463 0.7474 0.4928 0.4063 0.5248 0.7472 0.5761 0.5583 0.6525 0.7483 0.3220 0.4677 0.7462 0.7493 0.6621 0.4546 0.2567 0.6333 0.1987 0.5200 0.7072 0.5356 0.6925 0.4301 0.6023 0.6056 0.5842 0.2546 0.5514 0.6296 0.7444 0.7310 0.2415 0.2623 0.5251 0.2418 0.0595 0.3959 0.5147 0.1383 0.7214 0.7475 0.7500 0.5320 0.6055 0.2152 0.1488 0.1673 0.7456 0.8205 0.7912 0.8386 0.7419 0.8553 0.7643 0.7881 0.8556 0.8521 0.7480 0.8517 0.5062 0.5161 0.7446 0.4264 0.6458 0.4795 0.4444 0.3375 0.3195 0.8416 0.8165 0.6688 0.7822 0.6645 0.8360 0.8547 0.8554 0.6602 0.5779 0.6884 0.8553 0.7310 0.7165 0.7897 0.8560 0.4871 0.6373 0.8547 0.8567 0.7967 0.6250 0.4085 0.7755 0.3315 0.6842 0.8285 0.6976 0.8183 0.6015 0.7518 0.7544 0.7375 0.4059 0.7109 0.7727 0.8535 0.8446 0.3890 0.4156 0.6886 0.3895 0.1124 0.5672 0.6796 0.2430 0.8381 0.8555 0.8571 0.6945 0.7543 0.3541 0.2591 0.2866 0.8542 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 6 6 6 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 12.00000 12.00000 12.00000 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 1343.88984 1761.35056 2306.22739 0.99927 -0.03781 0.00460 0.03778 0.99926 0.00728 -0.00487 -0.00710 0.99996 1 0.06445 0.04917 0.03756 1.34292 1.02463 0.78255 132.47 201.07 290.33 345.71 350.95 433.71 480.32 549.59 565.79 636.14 679.13 784.61 859.28 918.16 992.73 1039.42 1113.74 1151.08 1224.42 1250.58 1274.95 1338.70 1357.82 1405.23 1421.35 1467.48 1498.57 1526.17 1553.15 1586.55 1628.29 1659.06 1709.74 1721.58 1755.16 1766.46 1796.99 1849.54 1920.01 1933.35 1973.95 2027.03 2052.29 2105.63 2134.43 2147.61 2159.18 2190.40 2205.62 2218.39 2228.54 2252.65 2287.64 2314.51 2329.25 2365.12 2373.83 2388.85 2628.08 2726.29 4572.11 4584.36 4608.92 4622.59 4627.06 4658.35 4680.86 4731.30 4742.01 4743.72 4773.97 4775.61 4794.17 4814.37 4905.48 0.256375 0.265746 0.266690 0.222100 -479.393572 -479.384201 -479.383257 -479.427846 1.495522D-04 MUNgauss RevisionA2.1 retrievium 30-Sep-2022 GDB_13 Smiles: CC1CC2CC=CC(=C)C3C1N23 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 29.177862 24.689155 17.261266 23.167408 10 6 7 9 1 |36.858105| |12.478148|36.858105| |7.349230|12.396613|36.858105| |5.013983|7.882791|12.340931|36.858105| |3.808639|5.021765|7.295797|12.501882|36.858105| |3.674515|4.425603|5.957676|7.356018|12.646408|36.858105| |4.051014|4.626972|5.672086|6.157468|7.420232|14.378353|36.858105| |5.183379|5.859602|6.209777|6.273594|5.905332|7.521663|12.875931|36.858105| |5.121210|4.981193|4.852518|4.500217|4.230833|5.195976|7.859173|14.364938|36.858105| |5.504979|7.237463|6.635733|7.678787|6.005538|6.059715|7.335120|12.636948|7.786504|36.858105| |7.356988|12.505945|7.942641|8.098198|5.252197|4.691784|5.076450|7.091740|5.601244|12.860661|36.858105| |5.056287|7.813379|7.833474|13.006856|7.689004|6.069962|5.951092|7.220016|5.047877|13.144118|13.110997|53.358707| |17.540128|8.811573|6.619266|4.437598|3.493088|3.339469|3.560120|4.218965|4.175865|4.311274|5.424366|5.692156|0.500000| |17.533348|8.787492|5.406648|4.195146|3.265468|3.153679|3.480914|4.466110|4.580002|4.958446|6.703162|6.140101|0.302060|0.500000| |17.593970|8.774019|6.685110|4.736031|3.825441|3.934973|4.595924|6.135556|6.623462|5.765773|6.568622|6.547553|0.301537|0.301208|0.500000| |8.950673|17.495895|8.901329|6.754246|4.418697|3.740941|3.751874|4.458240|3.896633|5.526435|9.095016|8.944758|0.215896|0.213498|0.173849|0.500000| |6.208167|8.700705|17.557417|8.712107|6.153519|4.933086|4.504950|4.634735|3.871349|4.836478|5.746585|7.811115|0.177844|0.131941|0.151908|0.223390|0.500000| |7.042645|8.769167|17.604807|8.688434|6.945148|6.800762|6.939572|7.304225|5.751943|6.424349|6.528227|8.706111|0.177903|0.141682|0.207531|0.175303|0.303506|0.500000| |4.399600|6.690264|8.891741|17.545104|9.020198|5.485567|4.600847|4.652337|3.610446|5.700831|6.593629|12.743254|0.112612|0.106032|0.111049|0.186687|0.225286|0.174983|0.500000| |3.270740|4.226436|5.418532|8.937481|17.508024|8.969861|5.995793|4.986534|3.706714|5.392125|4.692400|9.663126|0.083324|0.080692|0.090431|0.107704|0.132582|0.140209|0.220895|0.500000| |3.507001|4.455779|6.625211|8.929901|17.501862|9.033501|5.776007|4.651519|3.597587|4.582814|4.303805|7.640840|0.093058|0.083336|0.096900|0.113118|0.177393|0.176921|0.221046|0.304891|0.500000| |3.100856|3.584612|4.653993|5.420012|8.750311|17.665030|9.315568|5.510197|4.277591|4.542830|3.708474|6.220696|0.080399|0.075146|0.092038|0.087065|0.115034|0.146154|0.123887|0.204748|0.222224|0.500000| |3.518587|3.781556|4.435057|4.585415|5.452105|9.281112|17.681017|8.841369|7.344670|5.460785|4.044833|6.100780|0.087821|0.085740|0.112655|0.087565|0.103547|0.150036|0.101879|0.130721|0.129301|0.230944|0.500000| |4.289729|4.061458|4.141831|3.821573|3.792966|4.837557|7.204617|9.068005|17.707320|5.530279|4.301753|5.508017|0.102887|0.107047|0.152515|0.091630|0.096052|0.139382|0.087344|0.092805|0.092668|0.117191|0.222885|0.500000| |5.480306|4.993604|4.414011|4.039837|3.628976|4.139357|5.566441|9.064008|17.712905|7.155631|5.727556|6.412048|0.120174|0.145359|0.197454|0.110073|0.099705|0.137024|0.093179|0.090482|0.087108|0.096928|0.144559|0.289138|0.500000| |4.445368|5.373463|4.849151|5.665613|4.868893|5.004813|5.976788|8.930494|6.780954|17.665024|8.816446|12.460983|0.099680|0.118593|0.128812|0.124488|0.106203|0.131143|0.128841|0.131310|0.106559|0.110697|0.134708|0.139765|0.185844|0.500000| |6.230820|8.559720|5.650005|5.853370|4.180997|3.772838|4.046489|5.380190|4.665718|8.653006|17.670529|12.002864|0.132577|0.181091|0.151045|0.219251|0.126717|0.133620|0.148402|0.109418|0.098518|0.086417|0.093990|0.102763|0.140529|0.217815|0.500000| 479.370276 -2581.051073 959.391677 -69.213133 -1211.502253 731.852304 -479.649948 2.000583 4066000000000000 4190240067FFFFFD 41277A2F22E8BA2A 40FB94C000000000 C024000000000000 41882CD5B7FFFFFE