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13.2674 7.2359 24.3976 25.5545 3.1308 1.5205 2.5374 1.5560 1.9320 1.8842 0.2103 3.2189 2.8070 2.2117 0.2393 1.0374 4.5854 0.7299 4.3143 8.4448 9.0374 7.4095 1.6211 1.8830 5.2076 13.0116 15.0102 0.7534 1.1190 2.0211 0.5966 3.9299 1.0988 8.0031 7.0798 2.7250 6.5454 2.0179 5.1150 7.0310 5.4032 28.9751 6.6979 9.7970 3.6601 6.5637 3.6001 3.1420 7.0248 5.8351 2.4711 2.5522 12.0522 5.0605 4.4602 2.4271 13.5198 13.2891 13.1679 1.3446 1.1781 48.9473 3.0933 27.0085 3.5957 32.8196 1.5929 2.1238 40.0576 244.6134 78.0938 19.8912 0.2498 31.7896 52.3240 184.9572 99.6690 67.2552 6.3863 150.7761 105.2112 43.1492 30.6191 89.8094 100.3506 75.9068 153.4484 92.1716 0.7486 0.7467 0.7197 0.7297 0.6336 0.4412 0.5091 0.5485 0.7499 0.2588 0.7483 0.5230 0.0233 0.3536 0.3998 0.4834 0.4899 0.5675 0.1598 0.6235 0.1861 0.1166 0.4888 0.6994 0.6826 0.7497 0.7499 0.7376 0.7418 0.7497 0.7496 0.7217 0.7397 0.4810 0.5023 0.5265 0.1942 0.4261 0.7388 0.5137 0.6023 0.6670 0.7492 0.6400 0.3693 0.5974 0.4489 0.5663 0.6832 0.5423 0.7143 0.6818 0.6258 0.6316 0.6528 0.7488 0.7498 0.4284 0.7474 0.7477 0.7478 0.7229 0.6216 0.6428 0.1996 0.2776 0.4189 0.5489 0.2490 0.1552 0.5251 0.0312 0.1386 0.4416 0.7487 0.4489 0.7498 0.0510 0.6404 0.5284 0.1168 0.7024 0.1798 0.6998 0.8562 0.8550 0.8370 0.8437 0.7757 0.6123 0.6747 0.7084 0.8571 0.4111 0.8560 0.6868 0.0456 0.5225 0.5712 0.6517 0.6576 0.7241 0.2756 0.7681 0.3139 0.2089 0.6567 0.8231 0.8113 0.8570 0.8571 0.8490 0.8518 0.8570 0.8569 0.8384 0.8504 0.6495 0.6687 0.6898 0.3252 0.5975 0.8498 0.6788 0.7518 0.8003 0.8566 0.7805 0.5394 0.7480 0.6196 0.7231 0.8118 0.7033 0.8333 0.8108 0.7699 0.7742 0.7900 0.8564 0.8570 0.5998 0.8554 0.8556 0.8557 0.8392 0.7666 0.7826 0.3328 0.4345 0.5905 0.7088 0.3987 0.2687 0.6886 0.0605 0.2435 0.6127 0.8563 0.6196 0.8570 0.0970 0.7808 0.6914 0.2091 0.8252 0.3048 0.8234 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 29 30 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 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 1.00783 1.00783 937.35882 3210.46964 3861.15725 0.99999 0.00317 -0.00102 -0.00316 0.99999 0.00267 0.00103 -0.00266 1.00000 1 0.09240 0.02698 0.02243 1.92535 0.56214 0.46741 61.60 115.01 127.55 240.49 318.83 350.85 367.59 417.39 495.48 504.59 554.36 598.94 701.67 738.81 836.28 857.11 1009.36 1034.45 1119.32 1157.58 1223.66 1301.06 1311.85 1364.10 1387.42 1429.22 1454.93 1471.72 1498.77 1504.42 1504.66 1564.89 1588.35 1604.76 1628.34 1657.97 1667.00 1759.49 1798.22 1811.43 1855.73 1871.96 1946.17 1972.91 1992.51 2025.34 2053.37 2074.60 2091.73 2119.92 2144.26 2146.19 2151.85 2171.92 2230.78 2241.34 2264.29 2291.15 2351.53 2357.11 2364.09 2374.20 2379.57 2389.29 2605.57 2710.59 4537.24 4563.77 4593.91 4597.85 4602.67 4604.16 4613.59 4651.38 4672.95 4687.55 4688.02 4699.39 4710.44 4715.22 4784.94 4841.89 4881.09 4891.98 0.290801 0.301836 0.302780 0.253589 -464.582881 -464.571846 -464.570902 -464.620094 1.649908D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC(C)C1CC2C=CC(=C)C2C1 RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 42.712735 23.263436 12.646778 23.248970 8 6 8 |36.858105| |12.424336|36.858105| |7.591238|12.424911|36.858105| |7.492632|12.394043|7.489225|36.858105| |6.179567|7.348647|4.832627|12.372294|36.858105| |4.184055|4.946555|3.840560|7.776993|12.327125|36.858105| |3.384351|3.888343|3.135909|5.165493|7.363888|12.624397|36.858105| |2.967571|3.507992|2.979416|4.493184|5.421029|8.068381|14.385468|36.858105| |3.075074|3.809102|3.364413|5.075547|5.329306|7.779897|8.231229|12.935054|36.858105| |2.656147|3.259465|3.054637|4.043852|3.973304|5.095666|5.324757|7.629406|14.402636|36.858105| |3.846772|4.946315|4.197303|7.821110|7.671630|12.232785|7.917988|7.937160|12.523168|7.481977|36.858105| |4.833464|7.342823|6.163438|12.393139|7.956742|7.755361|5.591227|5.507124|7.367663|5.757781|12.371998|36.858105| |17.542816|8.776463|7.025559|5.462492|4.666270|3.419266|2.900853|2.607197|2.691989|2.384669|3.228886|4.007572|0.500000| |17.567738|8.718292|5.492460|6.755322|6.869647|4.425173|3.648048|3.092978|3.080442|2.615760|3.792198|4.482564|0.302373|0.500000| |17.517586|8.764032|6.803581|6.811155|5.559727|4.004109|3.170787|2.783228|2.919561|2.540608|3.705424|4.476179|0.301739|0.301480|0.500000| |8.919203|17.479715|8.920197|8.924738|6.798991|4.712200|3.976531|3.642129|3.848384|3.304449|4.680347|6.793971|0.212197|0.213812|0.173513|0.500000| |6.797513|8.763366|17.517577|6.812959|4.476384|3.686305|2.954188|2.794785|3.181504|2.908258|4.038712|5.553628|0.170580|0.138630|0.199258|0.173518|0.500000| |5.493069|8.719255|17.570021|6.745603|4.477022|3.792334|3.162539|3.115376|3.640571|3.397254|4.429429|6.834898|0.143017|0.122359|0.138672|0.214019|0.301459|0.500000| |7.032160|8.777907|17.542605|5.461551|4.008879|3.227431|2.742372|2.614477|2.874891|2.653228|3.423104|4.655466|0.215354|0.143030|0.170978|0.212087|0.301745|0.302400|0.500000| |6.869379|8.887872|6.868543|17.454290|8.872175|6.810631|4.493516|3.936906|4.501781|3.706449|6.941583|8.885371|0.140843|0.167072|0.204736|0.174779|0.204859|0.166860|0.140885|0.500000| |6.460998|6.334667|4.333514|8.647975|17.574361|8.674767|5.935582|4.399364|4.220611|3.303975|5.658621|5.668483|0.133190|0.219008|0.170441|0.157128|0.115820|0.107621|0.103393|0.217310|0.500000| |5.907453|7.000714|4.574502|8.827875|17.510483|8.758724|7.276104|5.476168|5.030437|3.827012|6.252929|6.826846|0.130484|0.191719|0.137121|0.211760|0.112247|0.119565|0.109727|0.174506|0.302661|0.500000| |3.840574|4.251942|3.435348|6.277908|8.783612|17.525829|8.893763|6.234546|6.068223|4.374919|8.662064|5.876265|0.087748|0.112998|0.106932|0.109055|0.095099|0.092738|0.081280|0.175796|0.225039|0.176895|0.500000| |3.199375|3.498800|2.819470|4.361928|6.307801|8.375002|17.705595|8.939485|5.685287|4.172740|5.534450|4.395335|0.077133|0.098633|0.083108|0.100418|0.073884|0.077704|0.070045|0.107418|0.156756|0.184720|0.198298|0.500000| |2.595865|3.003637|2.609699|3.632284|4.253288|5.605186|8.914377|17.719881|8.483957|6.690225|5.553481|4.321027|0.064701|0.075279|0.067581|0.087865|0.067942|0.076025|0.064957|0.089761|0.100458|0.123485|0.131043|0.206269|0.500000| |2.360133|2.824953|2.657369|3.362124|3.391976|4.210581|4.715070|6.866359|9.084271|17.701855|5.411965|4.449263|0.059719|0.065160|0.062528|0.080803|0.070083|0.081399|0.065600|0.085868|0.080343|0.093360|0.102883|0.107977|0.195832|0.500000| |2.623291|3.243189|3.171285|3.968641|3.667214|4.475081|4.319973|5.487157|9.072452|17.703884|6.752790|5.735328|0.065781|0.070329|0.070499|0.089594|0.085082|0.100100|0.076045|0.103849|0.085914|0.096331|0.110184|0.097114|0.135130|0.288986|0.500000| |3.526156|4.349839|3.919491|6.526060|6.014620|8.681769|5.973322|5.995160|8.844034|6.678075|17.564460|8.818504|0.082954|0.095009|0.098295|0.110150|0.110188|0.114207|0.089138|0.187748|0.137267|0.134507|0.225637|0.126395|0.127055|0.136675|0.185985|0.500000| |4.551205|6.911168|5.781792|8.825846|6.926905|6.508739|5.505470|5.709359|7.205826|5.842716|8.790982|17.515040|0.108990|0.119574|0.111711|0.209167|0.134977|0.185888|0.128115|0.174196|0.139197|0.195103|0.135682|0.122482|0.128315|0.130127|0.154932|0.175297|0.500000| |4.342634|6.375213|6.508176|8.633935|5.646398|5.626266|4.354045|4.467106|6.107418|5.484168|8.702515|17.577437|0.103698|0.107841|0.115723|0.158729|0.170816|0.221713|0.134033|0.215121|0.124637|0.138105|0.131764|0.098896|0.102370|0.118014|0.168541|0.222367|0.302572|0.500000| 464.673720 -2504.048118 932.174173 -68.854570 -1176.054794 711.181109 -464.873685 2.000430 4040000000000000 417A936970000000 4112E5FB55555555 40C7CA0000000000 4028000000000000 4133B2A000000000