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0.8162 0.4337 0.5190 0.8334 0.8547 0.7003 0.8500 0.3610 0.8552 0.1428 0.7698 0.8139 0.8501 0.6470 0.5469 0.7915 0.2648 0.6204 0.8468 0.3715 0.8554 0.8569 0.8404 0.8010 0.8030 0.8286 0.7261 0.3942 0.7576 0.7672 0.7895 0.6930 0.6325 0.8550 0.8561 0.4736 0.8444 0.8481 0.4943 0.6022 0.8568 0.4792 0.8553 0.5159 0.6140 0.8571 0.8558 0.8441 0.8116 0.8303 0.8565 0.7306 0.4381 0.4559 0.8542 0.1801 0.4869 0.1011 0.2367 0.8555 0.8568 0.7653 0.7080 0.5919 0.7981 0.7657 0.7548 0.8103 0.2091 0.3850 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 28 6 6 6 6 6 6 6 6 6 6 6 6 1 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 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 1327.00705 2894.59901 3397.40326 0.99966 -0.02423 0.00998 0.02390 0.99919 0.03250 -0.01076 -0.03225 0.99942 1 0.06527 0.02992 0.02549 1.36001 0.62349 0.53121 58.23 95.09 141.51 156.68 221.19 227.34 325.61 341.03 366.42 502.46 527.74 566.32 630.31 724.07 735.13 797.51 819.30 895.94 1063.40 1135.31 1149.84 1193.41 1209.83 1266.06 1371.15 1399.41 1417.98 1444.75 1478.82 1509.47 1561.73 1564.74 1639.82 1673.90 1688.48 1707.89 1746.67 1784.47 1787.90 1802.96 1889.23 1906.82 1931.39 1982.67 1987.04 2083.10 2095.26 2111.20 2141.17 2194.01 2252.47 2265.50 2315.75 2337.74 2341.45 2350.49 2356.67 2359.35 2365.61 2370.18 2754.04 3468.20 4582.90 4593.28 4599.17 4604.08 4627.54 4640.05 4648.81 4652.94 4666.47 4719.82 4755.97 4759.79 4769.25 4797.84 4819.59 5272.47 0.263002 0.274934 0.275878 0.224433 -463.360120 -463.348188 -463.347244 -463.398689 1.725474D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC(C)=C1CC2C(CC#C)C2C1 RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 38.223235 24.310386 17.771116 25.465058 6 6 6 |36.858105| |12.606861|36.858105| |7.542761|12.607696|36.858105| |7.623969|14.367391|7.626414|36.858105| |6.259030|7.502418|4.831804|12.462518|36.858105| |4.237401|5.129437|3.888751|7.824460|12.532104|36.858105| |3.693542|4.524980|3.697650|6.331850|7.298947|12.684901|36.858105| |3.873586|4.655479|3.879805|5.898353|6.084643|7.129784|12.523886|36.858105| |3.187438|3.819548|3.500592|4.493472|4.266619|4.911205|7.672758|12.925231|36.858105| |2.743822|3.238428|3.121923|3.651942|3.407588|3.844531|5.408320|7.157954|16.041752|36.858105| |3.887646|5.128554|4.237625|7.823880|7.745630|12.679512|12.706978|7.127379|5.622427|4.477001|36.858105| |4.830857|7.501325|6.260400|12.462622|7.654103|7.744608|7.321633|6.101547|5.101088|4.209970|12.533576|36.858105| |17.509679|8.857767|6.854112|5.923784|5.007428|3.673472|3.390790|3.747438|3.161738|2.751437|3.432225|4.164571|0.500000| |17.618384|8.750348|5.475965|7.139994|7.286496|4.622716|3.858635|3.970659|3.156071|2.682608|3.930457|4.539422|0.301569|0.500000| |17.510895|8.870134|6.865032|5.948161|5.033859|3.630127|3.149797|3.210360|2.733507|2.409236|3.399296|4.183183|0.303150|0.302123|0.500000| |6.851390|8.869564|17.509769|5.955904|4.185561|3.401993|3.154571|3.214860|2.928914|2.660203|3.635882|5.045075|0.169181|0.140088|0.204600|0.500000| |5.476700|8.753318|17.621126|7.145239|4.541472|3.933048|3.870238|3.988827|3.745240|3.393479|4.625286|7.291475|0.140105|0.122255|0.140141|0.302018|0.500000| |6.867538|8.859539|17.511190|5.919230|4.163657|3.431044|3.389682|3.747242|3.469229|3.139371|3.667781|4.998962|0.204785|0.140133|0.170099|0.303096|0.301671|0.500000| |5.967848|6.462183|4.378596|8.805380|17.515728|8.910380|5.435749|4.540007|3.446948|2.868142|6.099693|6.087114|0.128363|0.200931|0.144251|0.111916|0.112987|0.103864|0.500000| |6.534670|6.713849|4.428272|8.715393|17.550686|8.747688|6.451319|6.229927|4.242605|3.365615|5.820629|5.730961|0.152873|0.234070|0.139420|0.106624|0.112210|0.112159|0.303518|0.500000| |3.616263|4.116497|3.250161|5.638151|8.542267|17.700220|8.609775|5.428182|4.066720|3.325017|8.450125|5.620526|0.087912|0.111415|0.089085|0.081685|0.090918|0.080644|0.218134|0.190183|0.500000| |3.069200|3.606972|3.072446|4.697272|5.417350|8.775253|17.674951|8.790778|6.892582|5.255493|8.791765|5.430814|0.079392|0.089376|0.074620|0.074731|0.089621|0.079376|0.123283|0.138678|0.217770|0.500000| |3.599201|4.021542|3.346607|4.828419|5.416006|6.121904|8.902779|17.535075|9.108646|5.990589|5.419635|4.658512|0.098489|0.105844|0.083346|0.079069|0.092931|0.091494|0.116908|0.168357|0.141105|0.212222|0.500000| |4.813104|5.996658|4.787807|7.437997|6.879366|6.671462|8.786161|17.603783|9.120506|5.992562|6.612453|6.798818|0.130737|0.133705|0.106064|0.105712|0.132794|0.129823|0.137388|0.201916|0.137870|0.172466|0.304359|0.500000| |2.425670|2.820221|2.797230|3.098486|2.881898|3.202440|4.224482|5.123673|8.488587|18.028440|3.709398|3.558689|0.067946|0.065510|0.060186|0.067403|0.084843|0.078778|0.069148|0.078905|0.078987|0.117136|0.126172|0.126187|0.500000| |3.250821|4.117090|3.616341|5.640120|5.625692|8.449515|8.616501|5.424710|4.799396|4.096089|17.705802|8.538049|0.080679|0.090939|0.081668|0.089249|0.111400|0.087776|0.137151|0.124327|0.202569|0.218137|0.122303|0.136685|0.097873|0.500000| |4.424852|6.704820|6.520334|8.716592|5.738150|5.836199|6.500191|6.282359|5.866238|4.953970|8.766585|17.559932|0.112116|0.112102|0.106534|0.139404|0.233794|0.152221|0.129316|0.133600|0.124504|0.139547|0.129407|0.198456|0.115663|0.190143|0.500000| |4.380673|6.468059|5.978741|8.806792|6.080876|6.084440|5.443300|4.548829|4.041828|3.530224|8.904344|17.517231|0.103915|0.113044|0.111919|0.144899|0.201100|0.128371|0.152761|0.129178|0.136671|0.123446|0.102698|0.136247|0.086258|0.217947|0.303233|0.500000| 463.359376 -2432.534835 896.837677 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