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164.15650 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 53.1401 61.1105 90.7526 95.8323 142.7577 193.4933 250.6344 257.0418 276.2339 307.3392 322.7606 334.2563 342.1006 376.0024 434.3194 459.2172 480.8467 558.6982 579.8220 677.3962 710.2826 750.6023 808.5711 893.4819 936.3869 963.0161 973.9607 1009.4544 1023.9055 1033.9392 1065.6382 1067.8160 1072.1569 1089.4477 1105.0501 1132.6490 1143.8758 1152.2761 1169.7158 1176.6135 1221.8950 1238.5757 1261.7466 1304.7122 1323.8132 1363.3995 1370.6206 1416.4986 1434.2549 1441.7086 1443.0179 1446.5392 1463.1515 1486.4671 1497.4691 1507.0056 1524.4254 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0.0473 0.0460 0.0661 0.0645 0.0869 0.1559 0.1813 0.1689 0.1780 0.2564 0.2690 0.2974 0.4596 0.3950 0.6826 0.5990 0.5839 0.9051 1.1159 1.1030 0.9251 0.9021 1.1461 1.0199 1.0242 1.0480 0.9192 0.9177 1.1545 1.1493 1.4288 0.9068 1.0778 1.2160 1.3544 1.8043 1.4484 1.7427 2.2018 2.0853 1.6452 1.7663 1.6925 1.6800 1.5829 1.6084 1.6327 1.6382 1.9959 1.8706 1.8901 2.0303 1.8929 1.8591 1.7886 1.8575 1.7332 1.6980 1.6767 1.6771 1.7299 1.7394 1.7259 8.7308 8.8814 6.4040 6.3729 6.4121 6.2705 6.4198 6.4028 6.6007 6.7505 6.8596 6.8629 6.8753 6.9390 6.9489 6.9870 6.9569 6.9159 6.9891 7.1180 7.6104 7.6121 0.0356 0.0088 0.0336 0.0371 0.0526 0.0783 0.0314 0.0161 0.1256 0.0058 0.2795 0.1392 0.6410 0.6483 0.6896 0.4028 0.5208 0.4198 0.8639 1.6565 6.6402 7.7925 2.5886 0.0791 0.0950 0.3075 2.8893 1.8929 0.0922 0.0933 17.3949 34.8357 45.4005 0.8510 3.4885 1.0442 4.5422 9.9788 2.5593 2.3501 1.7648 1.2986 13.5116 2.4087 0.8426 0.6715 1.7292 1.8214 0.8215 0.1281 4.3293 1.1972 1.8261 5.9959 0.3771 1.1639 1.0413 2.7798 6.1703 0.8259 1.8773 3.5093 0.6032 2.2824 2.9080 5.7391 3.5219 1.1923 8.8572 11.9995 6.2904 23.9009 68.5506 23.6084 20.9924 12.3037 27.6019 32.6534 21.3717 4.6394 95.9798 85.7895 27.7216 43.3329 34.6868 28.6249 10.0639 7.5463 27.0235 28.0647 0.4867 5.1534 4.5252 8.3340 1.1442 2.2181 1.0784 1.3534 0.8744 0.1005 2.2425 6.6109 1.7098 1.6547 5.6438 3.5310 0.9478 1.8379 2.5414 1.9942 8.9767 7.4315 8.2618 8.9486 2.9304 3.3137 3.7778 7.5090 1.5847 3.8548 5.5646 1.7184 2.7292 2.4656 5.4650 2.5034 1.9559 4.2884 5.4429 7.5028 14.1424 5.3039 6.1397 1.1718 3.3902 11.6663 6.7839 7.5052 1.6265 15.6520 16.4836 43.4266 4.4964 6.3659 5.8629 6.4190 2.1652 1.0803 2.3439 22.0960 13.8934 14.7521 13.9252 16.8822 13.3436 7.2508 6.6975 5.1155 41.9067 61.0430 15.9716 19.6085 90.7471 63.3760 11.4378 139.0290 114.1168 42.7468 50.2116 91.1989 41.7380 53.2359 47.2134 70.7896 27.0412 26.6890 125.4628 119.2553 86.2312 93.7341 0.7412 0.7469 0.7411 0.7399 0.6678 0.7481 0.6016 0.5148 0.7485 0.7500 0.6930 0.2163 0.6815 0.5566 0.1600 0.7491 0.6194 0.7050 0.7234 0.7190 0.3993 0.6062 0.0551 0.1379 0.4169 0.3902 0.7354 0.2503 0.5672 0.6977 0.7387 0.7457 0.7308 0.6431 0.5848 0.7499 0.6750 0.7473 0.5049 0.6121 0.7276 0.6164 0.7231 0.7146 0.6324 0.7229 0.5981 0.7231 0.5861 0.4546 0.5382 0.3725 0.5667 0.6764 0.6636 0.6918 0.7218 0.5413 0.6682 0.4118 0.3666 0.7381 0.7189 0.7281 0.7466 0.7469 0.7267 0.7124 0.2140 0.2148 0.7439 0.3417 0.2649 0.0376 0.7087 0.0253 0.0948 0.3774 0.6136 0.5432 0.4758 0.7499 0.7313 0.7241 0.6455 0.3437 0.1233 0.1549 0.6143 0.5991 0.8514 0.8551 0.8513 0.8505 0.8008 0.8559 0.7512 0.6797 0.8562 0.8571 0.8187 0.3556 0.8106 0.7151 0.2759 0.8566 0.7650 0.8270 0.8395 0.8365 0.5707 0.7548 0.1045 0.2424 0.5884 0.5614 0.8475 0.4004 0.7239 0.8219 0.8497 0.8543 0.8444 0.7828 0.7380 0.8571 0.8060 0.8554 0.6710 0.7594 0.8423 0.7627 0.8393 0.8336 0.7748 0.8392 0.7485 0.8393 0.7390 0.6251 0.6997 0.5428 0.7234 0.8070 0.7978 0.8178 0.8384 0.7024 0.8011 0.5834 0.5365 0.8493 0.8365 0.8426 0.8549 0.8551 0.8417 0.8320 0.3526 0.3537 0.8531 0.5093 0.4188 0.0724 0.8295 0.0494 0.1731 0.5480 0.7606 0.7040 0.6448 0.8571 0.8448 0.8400 0.7846 0.5116 0.2196 0.2682 0.7610 0.7493 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 31 32 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 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 1.00783 1.00783 1317.55206 3160.66901 3957.46705 0.99998 -0.00576 -0.00264 0.00575 0.99998 -0.00214 0.00265 0.00212 0.99999 1 0.06574 0.02740 0.02189 1.36977 0.57100 0.45603 76.46 87.92 130.57 137.88 205.40 278.39 360.61 369.83 397.44 442.19 464.38 480.92 492.21 540.98 624.89 660.71 691.83 803.84 834.23 974.62 1021.94 1079.95 1163.35 1285.52 1347.25 1385.57 1401.31 1452.38 1473.17 1487.61 1533.22 1536.35 1542.59 1567.47 1589.92 1629.63 1645.78 1657.87 1682.96 1692.88 1758.03 1782.03 1815.37 1877.19 1904.67 1961.63 1972.02 2038.03 2063.57 2074.30 2076.18 2081.25 2105.15 2138.69 2154.52 2168.24 2193.31 2255.56 2263.25 2294.39 2304.90 2346.84 2357.66 2364.30 2366.37 2376.75 2382.84 2387.19 2697.53 2699.21 4558.58 4577.15 4592.67 4605.82 4619.62 4622.19 4638.86 4651.20 4673.13 4682.99 4687.33 4703.93 4706.75 4719.78 4752.49 4774.98 4787.92 4795.06 4894.47 4894.89 0.312616 0.325334 0.326278 0.273577 -465.706744 -465.694027 -465.693083 -465.745784 1.767600D-04 MUNgauss RevisionA2.1 retrievium 25-Mar-2022 GDB_13 Smiles: CC1CC(CC1(C)CC=C)C=C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 41.498961 26.429390 15.400314 25.657715 5 6 5 |36.858105| |12.468924|36.858105| |7.426937|12.352434|36.858105| |4.982094|7.669182|12.253724|36.858105| |4.991903|7.999826|7.780141|12.336651|36.858105| |7.241970|12.266559|7.760200|7.729024|12.356955|36.858105| |6.245261|7.433020|6.084346|6.124715|7.528389|12.392459|36.858105| |5.795138|7.460502|4.992823|4.964890|7.430930|12.335349|7.548709|36.858105| |4.049202|4.852981|3.828195|4.140682|6.113891|7.396065|6.195968|12.643868|36.858105| |3.495919|3.848952|3.131229|3.292690|4.380309|5.247851|5.118571|7.590007|14.441557|36.858105| |3.801905|5.244389|7.436369|12.664808|7.499816|5.051738|4.154816|3.862494|3.395768|2.771667|36.858105| |3.088531|3.923963|5.240532|7.584640|5.307400|3.889860|3.475405|3.120667|2.875015|2.426430|14.445112|36.858105| |17.536747|8.825046|6.757861|4.445566|4.207806|5.369075|4.676923|4.539697|3.362243|2.951727|3.620696|2.977563|0.500000| |17.546032|8.738529|5.421831|4.129162|4.450883|6.565709|5.715953|6.293281|4.312979|3.821551|3.279009|2.713435|0.302433|0.500000| |17.556934|8.748304|6.736622|4.747952|4.597714|6.467992|6.807987|5.013759|3.768746|3.355382|3.575596|2.997690|0.302403|0.301327|0.500000| |8.970281|17.491086|8.913039|6.496203|7.139671|8.948819|5.510266|7.293679|4.732381|3.719448|5.113265|3.786788|0.217000|0.212597|0.173790|0.500000| |6.283475|8.734080|17.551585|8.645500|5.951462|5.685530|4.546076|4.199568|3.301703|2.750075|7.346163|5.238158|0.182244|0.133098|0.152758|0.226956|0.500000| |7.187121|8.739662|17.547472|8.733825|5.951708|6.331518|6.005047|4.278232|3.417218|2.903549|5.874457|4.688106|0.184796|0.143083|0.211394|0.176027|0.304676|0.500000| |4.438395|6.018677|8.792045|17.560782|8.838833|6.488938|6.272420|4.331891|3.819266|3.146633|9.045047|7.319514|0.109765|0.103373|0.125773|0.137968|0.180747|0.231590|0.500000| |4.509684|6.972119|6.483329|8.793854|17.497529|8.825291|5.517881|7.174082|5.954697|4.219771|7.304003|5.094923|0.109928|0.115552|0.110815|0.206350|0.155854|0.136126|0.175597|0.500000| |4.050172|5.656885|5.649031|8.692394|17.560463|8.618691|7.025627|6.346877|6.294110|4.587121|6.312073|5.057867|0.096228|0.103675|0.108270|0.142289|0.126768|0.133685|0.222841|0.302916|0.500000| |5.958313|6.892548|6.782760|6.751505|6.799582|8.702174|17.555501|5.468622|4.651223|3.985969|4.427666|3.774456|0.129749|0.140668|0.195174|0.139628|0.136260|0.208410|0.215065|0.137883|0.176616|0.500000| |6.700941|6.567940|5.094009|4.706518|5.467686|8.737240|17.553861|6.974098|5.677241|5.139991|3.441879|2.939601|0.135568|0.183896|0.216216|0.139970|0.111656|0.144639|0.131860|0.123210|0.141541|0.302249|0.500000| |4.640831|5.442323|4.779578|5.309572|6.869784|8.771057|17.572060|6.784321|6.838888|5.818238|3.840260|3.326081|0.102950|0.123582|0.137044|0.123672|0.104828|0.129889|0.156676|0.143835|0.209990|0.302130|0.302800|0.500000| |6.339300|6.772065|4.474436|4.152492|5.452736|8.804026|6.910885|17.537794|8.974487|7.276736|3.296014|2.730742|0.134630|0.217855|0.152175|0.179988|0.106610|0.111585|0.103946|0.144369|0.133341|0.141728|0.210037|0.166888|0.500000| |5.352568|7.059201|4.832244|4.758896|6.854786|8.864029|5.512250|17.492229|8.994646|5.993343|3.939550|3.136877|0.124061|0.160684|0.122846|0.230102|0.119325|0.111104|0.110888|0.216916|0.156769|0.122977|0.142288|0.139270|0.303346|0.500000| |3.563612|4.417350|3.724563|4.299730|6.581238|6.516442|5.400402|8.632035|17.656175|9.222107|3.642442|3.104094|0.084534|0.101528|0.092602|0.121751|0.090214|0.091334|0.109947|0.186403|0.206681|0.119844|0.130189|0.170981|0.172364|0.208875|0.500000| |2.934754|3.218806|2.739351|2.938478|3.797021|4.215728|4.217742|5.457752|9.093655|17.708292|2.543468|2.276464|0.070513|0.087381|0.079234|0.086949|0.067734|0.071212|0.079234|0.102634|0.114477|0.095859|0.115668|0.136737|0.143377|0.129776|0.220382|0.500000| |3.627571|3.764981|3.011112|3.037898|3.857245|4.857175|4.932844|6.867546|9.080982|17.687006|2.551074|2.240032|0.084711|0.114290|0.097524|0.100250|0.073814|0.078886|0.081022|0.102381|0.108240|0.107434|0.149653|0.147678|0.217494|0.151386|0.174007|0.289171|0.500000| |3.738938|5.147328|6.642396|8.666037|6.635065|4.742167|3.729594|3.850356|3.335389|2.713776|17.626456|9.202400|0.101177|0.091056|0.094308|0.152273|0.203422|0.141301|0.173258|0.209161|0.150817|0.106178|0.088417|0.095473|0.091316|0.114673|0.099237|0.069016|0.069541|0.500000| |2.708122|3.337152|4.224842|5.457125|4.265664|3.273163|2.926299|2.748888|2.563643|2.193785|9.094077|17.709912|0.073750|0.067186|0.072527|0.092186|0.122517|0.106083|0.143964|0.119753|0.114094|0.086584|0.070496|0.078469|0.067568|0.078084|0.077035|0.057721|0.056427|0.219837|0.500000| |2.955960|3.647485|4.819576|6.856736|4.892420|3.714843|3.520755|2.959441|2.776066|2.380133|9.085149|17.687571|0.078382|0.072207|0.081989|0.094589|0.127613|0.127954|0.218663|0.123309|0.136464|0.109422|0.082418|0.095063|0.072738|0.080467|0.082828|0.062451|0.061206|0.173821|0.289132|0.500000| 465.812041 -2540.010101 949.662593 -69.532536 -1194.068004 728.048641 -466.019362 2.000445 4010000000000002 417171E02FFFFFFF 410845646F4DE9BC 4086B00000000000 400FFFFFFFFFFFFF 40BA480000000000