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2.0410 1.9580 1.8782 1.7088 1.7810 1.7781 1.9859 9.3841 6.3657 6.3716 6.4410 6.6632 6.8181 6.7364 6.8102 6.9655 7.0127 6.9168 7.0670 6.9733 7.1087 7.6038 7.6118 0.1811 0.4308 0.8035 1.0799 0.8901 0.4418 0.5097 2.0750 0.2674 1.1587 0.9418 3.0494 5.7467 6.9060 0.4468 18.3664 6.1003 4.4870 4.1560 3.9341 3.6112 0.7591 2.1569 1.0052 7.8235 18.8904 23.6751 10.0473 10.1317 5.1532 0.3990 1.2721 1.0053 5.6341 0.2354 2.8841 4.5771 1.1690 2.6975 1.3514 1.0909 0.8878 21.9236 3.8937 1.9593 2.5271 8.1803 2.2050 5.8093 2.0307 0.7884 2.8586 4.5880 1.8815 2.0356 3.4211 7.9573 2.3535 0.4814 21.2099 10.8236 40.6055 18.2672 55.0123 74.2403 65.3658 40.1055 37.7399 51.0974 9.2548 26.9151 31.5861 44.3422 27.4612 20.3791 3.3758 2.6875 0.9893 1.4679 0.8948 2.4241 3.5079 1.5164 2.8029 9.4263 3.9329 9.7328 2.2044 0.3343 7.5145 5.8218 3.0492 1.1749 5.1505 7.4741 5.4477 10.7408 2.1278 4.8336 1.4614 1.9625 1.4294 4.8597 5.9676 1.3694 5.5736 4.8146 8.8449 7.2333 8.4689 2.8726 1.6338 8.6607 3.9145 5.7526 0.5963 14.3682 17.6028 12.1882 6.3481 3.8713 3.4812 2.1896 3.8375 7.0097 3.4100 0.6483 14.7699 11.9938 17.8438 12.1482 13.6427 2.8846 5.1332 54.1382 15.2594 114.3552 90.4319 100.2179 80.1421 87.5143 97.3948 63.7794 96.4979 56.0443 110.6799 22.6107 257.6600 74.6431 49.6188 0.7446 0.7283 0.6876 0.5881 0.6150 0.6422 0.5346 0.4160 0.3822 0.1100 0.4432 0.0666 0.6610 0.2662 0.7191 0.7144 0.4372 0.4020 0.7002 0.7422 0.3644 0.6899 0.7297 0.6910 0.1860 0.7454 0.6874 0.3622 0.2016 0.3194 0.6203 0.0491 0.4268 0.1019 0.4572 0.7440 0.5668 0.5453 0.2273 0.6390 0.7472 0.7090 0.3756 0.7069 0.7481 0.6945 0.6974 0.5482 0.7367 0.7282 0.2824 0.3067 0.4107 0.3605 0.5392 0.7463 0.5923 0.4178 0.7396 0.2369 0.6760 0.1962 0.2803 0.4330 0.5108 0.2838 0.3002 0.4518 0.3369 0.6505 0.2674 0.7079 0.0826 0.7304 0.7053 0.8536 0.8428 0.8149 0.7406 0.7616 0.7821 0.6967 0.5876 0.5530 0.1982 0.6142 0.1249 0.7959 0.4204 0.8366 0.8334 0.6084 0.5734 0.8236 0.8520 0.5342 0.8165 0.8437 0.8173 0.3136 0.8542 0.8148 0.5317 0.3356 0.4842 0.7657 0.0937 0.5983 0.1849 0.6275 0.8532 0.7236 0.7057 0.3704 0.7797 0.8553 0.8297 0.5461 0.8283 0.8559 0.8197 0.8217 0.7081 0.8484 0.8427 0.4405 0.4694 0.5823 0.5300 0.7006 0.8547 0.7440 0.5894 0.8503 0.3831 0.8067 0.3280 0.4379 0.6044 0.6762 0.4422 0.4618 0.6224 0.5040 0.7882 0.4220 0.8290 0.1526 0.8442 0.8272 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 7 6 6 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 14.00307 12.00000 12.00000 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 1060.48199 2032.92191 2660.74280 0.99983 -0.01722 -0.00595 0.01721 0.99985 -0.00171 0.00598 0.00160 0.99998 1 0.08167 0.04261 0.03255 1.70181 0.88776 0.67828 125.94 256.08 323.00 383.74 440.71 504.36 580.04 591.59 673.82 787.57 838.51 900.57 965.92 995.25 1146.49 1205.52 1248.96 1268.73 1315.19 1341.46 1377.20 1414.96 1436.85 1463.31 1485.01 1517.12 1520.00 1584.86 1599.04 1607.05 1635.26 1660.80 1700.87 1731.23 1763.84 1791.64 1806.09 1830.57 1844.35 1916.23 1923.70 1941.78 1964.15 1996.43 2009.93 2030.04 2064.43 2086.25 2159.54 2175.40 2181.09 2200.68 2213.04 2277.51 2326.89 2346.94 2363.92 2375.26 2429.83 2685.32 4576.29 4579.08 4599.88 4627.27 4656.82 4666.93 4677.68 4739.48 4754.60 4767.97 4781.05 4788.53 4804.43 4892.10 4915.50 0.258348 0.266836 0.267780 0.224776 -479.338527 -479.330039 -479.329095 -479.372099 1.442361D-04 MUNgauss RevisionA2.1 retrievium 27-Jul-2022 GDB_13 Smiles: C=C1CCCC2C3C4CN4C2C13 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 33.063903 23.669334 13.895560 22.155016 11 6 7 10 1 |36.858105| |14.389638|36.858105| |7.752765|12.625989|36.858105| |5.356760|7.567423|12.481233|36.858105| |4.305215|6.021545|7.511251|12.494683|36.858105| |4.491597|6.372009|6.177069|7.251960|12.461487|36.858105| |5.292165|7.152235|5.576280|5.957517|7.027014|12.143117|36.858105| |4.052103|4.941029|4.039746|4.142929|5.018346|8.229516|12.399250|36.858105| |3.957337|4.563266|3.631401|3.455411|3.939305|5.691295|7.221602|12.926075|36.858105| |3.936379|4.924866|4.170353|4.058085|5.052690|8.292071|8.188734|12.981631|13.114471|53.358707| |5.019152|7.183323|6.073382|5.565826|7.009135|12.199474|9.445330|8.458475|7.531812|17.439445|36.858105| |7.799527|12.586484|7.236681|6.055449|6.202244|8.769377|12.246962|7.925872|7.084008|10.624960|12.277334|36.858105| |17.707540|9.073404|7.116774|4.977020|3.841350|3.773320|4.195980|3.322913|3.237160|4.434193|4.051667|5.528614|0.500000| |17.700579|9.054741|5.509122|4.272839|3.692992|4.052646|5.059696|4.117825|4.206864|5.319128|4.637130|7.174994|0.289721|0.500000| |6.076557|8.900651|17.486211|8.877056|7.107907|5.981077|4.940396|3.864933|3.587124|5.824479|6.424462|6.470601|0.156573|0.130036|0.500000| |7.538291|8.972772|17.569715|8.834857|5.509711|4.595269|4.373384|3.339162|3.080127|4.626332|4.557490|5.417079|0.231805|0.146857|0.303660|0.500000| |4.370718|5.541102|8.854109|17.530358|8.926690|5.414414|4.480101|3.389232|2.906656|4.591357|4.379186|4.535632|0.119879|0.099155|0.206880|0.221165|0.500000| |5.489981|7.135911|8.881985|17.521997|8.822629|6.389421|6.186674|4.151573|3.396458|5.177693|4.880804|5.801981|0.141896|0.124014|0.174291|0.206683|0.303812|0.500000| |3.802668|5.119959|6.660491|8.898006|17.495187|8.968098|5.358120|4.310911|3.597295|6.404861|6.453223|5.190114|0.096521|0.091256|0.204490|0.141745|0.221847|0.174192|0.500000| |3.623830|4.686940|5.508705|8.924025|17.520881|8.987294|6.041414|4.575808|3.528664|5.937087|5.328975|4.882564|0.091810|0.088917|0.142709|0.124022|0.214038|0.218731|0.304977|0.500000| |3.592932|4.686636|4.635429|5.464290|9.041859|17.574545|8.548862|7.981827|5.429864|11.107427|8.702809|6.134828|0.086331|0.092897|0.128946|0.102400|0.124889|0.138435|0.215040|0.231617|0.500000| |5.066074|6.260064|5.062086|5.737270|6.155632|8.115887|17.611816|8.451118|5.560581|7.755996|6.197372|8.203484|0.114963|0.136102|0.119416|0.116195|0.122366|0.186073|0.129008|0.161455|0.181603|0.500000| |3.359476|3.963478|3.434688|3.672745|4.514021|6.745471|8.485016|17.676074|8.605356|11.870706|6.077785|5.574061|0.079223|0.094550|0.091601|0.080837|0.086069|0.103635|0.109137|0.122151|0.210839|0.199502|0.500000| |3.253546|3.629577|3.024899|2.923726|3.330855|4.538608|5.320378|8.738164|17.695418|12.314379|5.539428|5.061252|0.076391|0.096243|0.083891|0.072991|0.070179|0.080022|0.086452|0.085344|0.127919|0.123268|0.212572|0.500000| |4.512589|4.961951|3.736084|3.389461|3.653867|4.955861|6.450219|8.477705|17.780103|11.709876|6.772888|7.552896|0.100191|0.140193|0.101558|0.089329|0.079233|0.093125|0.092862|0.089791|0.124547|0.144452|0.169490|0.295463|0.500000| |4.596215|6.278885|5.873673|5.067163|6.120084|8.147354|6.194852|5.860508|5.865386|12.063514|17.628511|8.201570|0.107235|0.116321|0.195249|0.125425|0.116841|0.118686|0.177726|0.130097|0.185775|0.128837|0.129425|0.130947|0.154429|0.500000| |7.765112|9.200914|5.522008|4.592224|4.596106|6.072748|8.559273|7.298568|8.011324|9.669920|8.504493|17.708539|0.150222|0.237716|0.141447|0.126572|0.101876|0.126317|0.112171|0.106942|0.134005|0.185021|0.144403|0.155368|0.292247|0.183324|0.500000| 479.399568 -2587.106030 962.411222 -69.234462 -1214.529703 734.932826 -479.596877 2.000412 4086800000000003 4190242170000000 41277A5F2E8BA2E9 41279197FFFFFFFE C035000000000000 41B106956A000000