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38.5439 20.6144 14.0148 22.7812 22.2805 7.4351 3.7039 3.4922 1.2156 4.5191 0.2562 2.9632 1.2427 3.4043 5.5285 2.2078 2.0274 3.8999 3.2578 1.4710 6.4917 4.5856 2.1754 6.0342 3.9339 11.6730 7.4081 15.4498 5.3066 3.2377 14.2746 3.0048 9.0495 6.4298 1.6914 7.1608 18.2777 4.1307 5.6813 6.6584 3.7271 1.0251 10.4498 20.6183 29.8006 4.7449 12.0858 35.1149 4.1001 10.8363 37.9181 11.6927 2.7036 46.1116 6.2529 2.4324 1.8585 5.2401 4.4907 21.5429 40.0556 79.3175 7.8496 11.8788 10.9552 17.9069 18.7662 9.3647 14.4838 126.0295 688.3813 49.9706 43.3270 87.5692 105.5208 156.7976 26.2945 72.5662 45.4557 106.4557 38.9700 62.0876 32.3957 124.8832 41.3585 29.6722 140.7320 90.0861 96.8202 0.7497 0.7498 0.7490 0.7310 0.7494 0.7498 0.7353 0.7456 0.4295 0.2924 0.3866 0.6586 0.2740 0.7485 0.7033 0.7496 0.7406 0.7435 0.4138 0.4574 0.7441 0.2264 0.2519 0.3347 0.6261 0.1421 0.5290 0.7412 0.3033 0.6250 0.7500 0.2579 0.6205 0.6562 0.7484 0.6357 0.7381 0.6679 0.5921 0.2907 0.7478 0.4793 0.3360 0.3373 0.5672 0.5016 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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 804.76918 4580.56987 4815.53943 0.99999 0.00307 0.00185 -0.00298 0.99894 -0.04588 -0.00199 0.04587 0.99895 1 0.10763 0.01891 0.01799 2.24256 0.39400 0.37477 44.54 83.10 101.74 119.11 225.83 282.18 299.24 355.57 402.82 420.52 488.88 514.49 584.04 633.71 665.96 752.42 813.65 872.32 961.57 991.15 1088.64 1117.78 1197.13 1242.71 1342.12 1373.72 1405.65 1466.16 1478.13 1497.84 1523.50 1529.85 1545.31 1578.20 1642.68 1664.32 1681.09 1699.40 1702.28 1742.41 1765.63 1849.95 1899.65 1966.98 2005.71 2014.09 2022.36 2082.15 2091.22 2115.42 2139.89 2164.71 2226.49 2245.48 2267.29 2285.71 2293.18 2337.77 2349.56 2358.71 2362.55 2368.64 2374.11 2648.23 2715.55 2726.50 4583.18 4600.49 4605.28 4613.64 4633.44 4665.43 4680.12 4685.92 4693.18 4700.34 4712.44 4749.19 4776.95 4780.18 4793.58 4819.10 4879.91 4919.89 0.287707 0.300145 0.301089 0.248064 -464.558161 -464.545723 -464.544779 -464.597804 1.778467D-04 MUNgauss RevisionA2.1 retrievium 25-Mar-2022 GDB_13 Smiles: CC1CC(CC1=C)C=C(C)C=C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 19.560545 15.696942 50.040700 24.860306 5 6 5 |36.858105| |12.417038|36.858105| |7.448316|12.351484|36.858105| |5.789071|7.786195|12.359078|36.858105| |5.368093|7.677763|7.950114|12.369411|36.858105| |7.487839|12.459838|7.888606|7.877796|12.553131|36.858105| |5.982703|7.518953|5.152584|5.177335|7.553825|14.447770|36.858105| |4.043027|5.006568|7.484555|12.685822|7.481524|5.063751|3.821625|36.858105| |3.394557|3.856224|5.214578|7.428094|5.200903|3.871804|3.118117|14.314667|36.858105| |3.357037|3.532016|4.443172|6.035202|4.426749|3.521323|2.918426|7.556744|12.620154|36.858105| |2.729058|3.082081|3.965798|4.923991|3.959034|3.099718|2.602489|7.903125|12.879252|7.478476|36.858105| |2.361066|2.577444|3.169934|3.771990|3.163699|2.585757|2.234420|5.207537|7.603457|6.421038|14.395060|36.858105| |17.536985|8.781592|6.718300|4.937457|4.337104|5.466362|4.552152|3.713375|3.196289|3.172869|2.620690|2.290971|0.500000| |17.566418|8.765033|5.442605|4.589028|4.670257|6.787781|6.404609|3.386737|2.903639|2.888202|2.398343|2.106291|0.301282|0.500000| |17.545365|8.737148|6.803819|6.209955|5.474217|6.782594|5.446822|4.271251|3.687376|3.825001|2.883572|2.507425|0.301138|0.302258|0.500000| |8.921098|17.544104|8.763296|5.702154|5.877855|8.832460|6.706774|4.190259|3.311595|3.002978|2.769656|2.343972|0.214622|0.212859|0.173398|0.500000| |5.542744|8.780607|17.515451|8.829055|6.903317|6.592175|4.643846|7.114998|4.909121|3.950969|3.998865|3.160085|0.146159|0.123577|0.137846|0.225245|0.500000| |7.161922|8.638346|17.561381|8.664309|5.653518|5.683355|4.149024|6.463698|5.047817|4.529420|3.883517|3.178066|0.207286|0.142421|0.188033|0.192595|0.302627|0.500000| |6.168727|6.886463|8.883075|17.585646|8.896835|6.842477|4.858755|8.907204|6.971447|6.911517|4.545187|3.661210|0.144080|0.134186|0.209748|0.139042|0.174580|0.216230|0.500000| |4.369822|6.249108|6.792636|8.812476|17.493166|8.886213|6.397425|7.166697|4.937480|3.964693|4.022770|3.175075|0.103310|0.108632|0.118914|0.149771|0.193376|0.137740|0.174862|0.500000| |4.578062|5.669651|5.668645|8.643154|17.572659|8.728373|6.827210|6.362334|4.964991|4.471404|3.825182|3.136180|0.103894|0.115609|0.136580|0.126482|0.138848|0.124927|0.218143|0.302579|0.500000| |4.571636|5.419161|4.239889|4.566821|6.844486|9.089573|17.694873|3.575200|2.983298|2.800923|2.529759|2.189795|0.101709|0.134262|0.122520|0.137005|0.109190|0.097268|0.120232|0.170266|0.196528|0.500000| |6.052918|6.813882|4.525596|4.246883|5.435857|9.083203|17.691964|3.251261|2.721611|2.585631|2.312079|2.015133|0.130606|0.202464|0.144606|0.187390|0.114713|0.106110|0.113419|0.134157|0.137821|0.289260|0.500000| 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|2.641948|3.063307|3.938464|4.687098|3.936154|3.091403|2.603210|7.412117|8.784321|5.441426|17.673522|9.227753|0.070564|0.064909|0.075751|0.078038|0.116073|0.104718|0.114296|0.116859|0.103233|0.070375|0.064273|0.237897|0.138605|0.138556|0.122383|0.500000| |2.328479|2.477587|2.993890|3.567211|2.986654|2.479506|2.158918|4.636263|6.787150|7.109466|9.024590|17.726127|0.062868|0.057835|0.069731|0.062178|0.080813|0.084605|0.100348|0.081134|0.083561|0.058806|0.054351|0.116404|0.215663|0.215458|0.141329|0.173753|0.500000| |2.112585|2.307370|2.783658|3.199866|2.779439|2.316638|2.032376|4.234504|5.487031|4.713219|9.119006|17.720433|0.057251|0.052926|0.061533|0.059284|0.078563|0.077317|0.085342|0.078921|0.076389|0.055590|0.051314|0.117579|0.133896|0.133814|0.103571|0.222002|0.289971|0.500000| 464.607509 -2430.391067 895.193419 -68.790384 -1139.380523 674.534656 -464.845867 2.000513 400FFFFFFFFFFFEC 417B49829FFFFFFD 4113677955555553 4080280000000000 BFF0000000000000 40BA480000000000