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12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 547.71998 6600.69873 6689.05713 1.00000 -0.00298 0.00064 0.00295 0.99882 0.04853 -0.00079 -0.04853 0.99882 1 0.15814 0.01312 0.01295 3.29501 0.27342 0.26981 32.81 70.42 95.01 112.93 161.96 222.46 283.20 297.37 329.73 398.24 470.36 528.01 548.26 582.50 633.26 650.59 791.22 837.86 860.16 1100.10 1183.97 1216.30 1281.79 1301.87 1329.49 1411.54 1418.13 1462.02 1488.51 1519.13 1525.96 1579.97 1607.56 1628.01 1648.49 1698.38 1712.69 1739.19 1743.15 1806.76 1813.84 1817.02 1851.10 1882.70 1895.17 1899.52 1955.90 2019.87 2042.63 2074.89 2144.01 2175.57 2204.20 2253.39 2261.84 2267.90 2322.18 2337.51 2340.04 2349.09 2360.77 2363.20 2375.07 2395.87 2405.01 2790.21 4589.88 4602.30 4603.60 4617.28 4640.34 4681.38 4691.89 4703.06 4732.05 4736.13 4747.97 4754.59 4756.52 4767.08 4785.31 4855.04 4877.94 4878.20 0.286483 0.299383 0.300327 0.245455 -497.659243 -497.646344 -497.645400 -497.700272 1.840416D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1(C)CN1N=CCCC1CC1 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 60.759062 14.582273 16.272004 24.338423 10 6 7 8 2 |36.858105| |12.583757|36.858105| |7.486071|12.576427|36.858105| |7.390592|12.953490|7.382965|36.858105| |7.679210|13.011966|7.382407|13.077993|53.358707| |5.186483|7.883771|6.782973|8.007392|18.380493|53.358707| |4.275348|5.526173|4.877779|5.555445|11.698831|20.704540|36.858105| |3.255906|4.006245|3.900783|4.033251|7.106723|10.777576|12.697875|36.858105| |2.743513|3.251404|3.080650|3.456168|5.671435|7.454392|7.563302|12.408870|36.858105| |2.291372|2.651773|2.606097|2.763580|4.335050|5.433434|4.926453|7.515315|12.585587|36.858105| |1.998231|2.248673|2.184952|2.355048|3.611100|4.264589|3.739371|4.886588|7.283802|12.728981|36.858105| |2.091450|2.345717|2.312467|2.380770|3.745715|4.489898|4.039471|5.612359|7.281762|12.710344|12.700946|36.858105| |17.537971|8.860006|6.827374|5.545662|8.825588|6.610225|4.212535|3.266315|2.708798|2.285262|1.992391|2.121942|0.500000| |17.589861|8.848784|5.478458|7.038993|10.001874|6.556434|4.164301|3.147840|2.734929|2.265515|2.001895|2.073737|0.301386|0.500000| |17.533554|8.852290|6.748680|6.175472|7.665804|5.723083|3.507159|2.804612|2.409895|2.057582|1.812438|1.885621|0.300879|0.300431|0.500000| |6.894534|8.915775|17.540828|6.124652|7.496933|6.742162|3.828724|3.199119|2.632101|2.280921|1.950175|2.047582|0.171439|0.140562|0.203290|0.500000| |5.466155|8.786301|17.643277|7.022001|9.259079|10.117359|5.132325|4.273004|3.337323|2.830372|2.331897|2.454515|0.139444|0.122956|0.139389|0.300730|0.500000| |6.751699|8.861063|17.539558|5.567319|8.666242|8.500772|4.876449|3.995585|3.073978|2.631354|2.199924|2.380778|0.201114|0.139537|0.164615|0.301374|0.301805|0.500000| |5.437657|8.699320|6.937402|17.710705|12.017327|10.436952|5.260714|4.076053|3.528353|2.855186|2.410922|2.410421|0.122598|0.140788|0.136415|0.163850|0.214503|0.143391|0.500000| |6.799837|8.551401|5.421747|17.695398|12.086829|7.966667|4.615574|3.475307|3.128129|2.530074|2.212028|2.206753|0.139920|0.207109|0.165402|0.136331|0.141046|0.121919|0.291330|0.500000| |4.338838|5.150355|4.280408|5.145855|10.953131|12.794285|17.594840|8.558035|6.608549|4.441994|3.590540|3.860242|0.120372|0.123328|0.097227|0.096448|0.118295|0.120147|0.127829|0.126586|0.500000| |3.086607|3.637039|3.611448|3.492106|6.129716|8.366688|8.992423|17.507299|8.854765|6.920275|4.744965|6.104652|0.088779|0.082571|0.074100|0.083364|0.106553|0.107229|0.095875|0.084967|0.206499|0.500000| |3.151196|3.977435|4.116820|4.001288|6.645553|10.350926|9.012750|17.575813|8.790032|6.825535|4.455384|4.999172|0.087091|0.082731|0.076875|0.093748|0.132166|0.116059|0.117549|0.093896|0.171828|0.301963|0.500000| |2.753031|3.315358|3.099623|3.704885|5.823994|7.557974|6.916523|8.847120|17.521190|8.904560|6.231022|5.485850|0.073759|0.076700|0.067664|0.074051|0.094594|0.083368|0.107945|0.093748|0.165843|0.173762|0.211463|0.500000| |2.722678|3.126429|2.876952|3.309089|5.504633|6.715009|6.958868|8.823512|17.505693|8.915797|6.973508|6.926620|0.075102|0.076975|0.066029|0.068842|0.084040|0.080176|0.090919|0.085359|0.198226|0.211424|0.172974|0.303618|0.500000| |2.224197|2.601992|2.625333|2.709157|4.150569|5.259956|4.496601|6.722147|8.709651|17.662778|8.696949|8.689213|0.061404|0.060341|0.056043|0.064137|0.080760|0.073347|0.079396|0.068261|0.108652|0.168922|0.198954|0.208580|0.172627|0.500000| |1.824347|2.045962|2.009628|2.146439|3.219055|3.757007|3.174063|4.013911|5.439019|8.577013|17.706853|8.574182|0.050393|0.050607|0.046456|0.050373|0.059806|0.055999|0.061603|0.056218|0.084005|0.108074|0.106994|0.140255|0.140939|0.213710|0.500000| 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