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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| 72.8370 81.0242 101.2258 154.9440 204.3343 226.6163 239.3875 271.1998 275.3471 293.7875 306.0727 342.8799 380.9054 437.5687 453.6905 479.0598 507.6445 539.0452 635.3074 683.3729 733.3449 756.3406 801.4092 876.7806 924.7966 945.7966 988.0714 1010.0037 1024.4545 1032.0690 1043.2354 1053.3999 1075.3692 1080.4855 1116.0000 1135.8260 1154.0798 1160.9825 1183.7558 1203.9656 1210.0862 1237.5343 1256.4047 1300.9262 1322.8013 1342.4889 1355.5210 1396.2448 1430.6941 1453.5193 1461.2422 1479.8456 1486.9090 1495.7598 1508.8191 1547.3032 1555.4794 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0.0571 0.0414 0.0469 0.0757 0.1123 0.0796 0.1530 0.2040 0.2499 0.4047 0.3002 0.3859 0.4433 0.6046 0.7060 0.6672 0.7183 1.0342 0.9862 1.0348 1.0723 0.9570 0.7190 0.9603 1.1356 0.9736 1.1780 1.2915 0.9500 1.1688 1.2772 0.9196 1.1502 1.2754 1.3612 1.4370 1.9496 2.1115 1.8518 1.7423 1.5838 2.0916 1.8525 2.2144 1.6554 2.3294 1.8007 1.7901 2.1467 2.1280 2.3528 1.8681 1.8510 1.8447 1.9223 1.6422 1.7075 1.6889 1.7183 1.9095 1.6938 1.7233 1.7571 1.8743 8.9383 6.2389 6.2812 6.5193 6.2997 6.5475 6.4483 6.5742 6.8118 6.8788 6.8895 6.9157 6.9223 6.9314 6.9432 6.9546 6.8217 6.9593 7.1224 7.5189 7.6501 0.0387 0.0758 0.0219 0.0406 0.0544 0.2718 0.0294 0.0088 0.1041 0.0836 0.1192 0.1271 0.2268 0.1783 1.5260 0.1862 1.1806 2.4680 1.2212 1.0343 3.2317 3.1698 5.0088 0.1997 0.9743 4.5697 0.3792 0.3206 0.5752 2.3540 0.5249 1.1343 6.3013 38.9346 0.3129 6.2754 8.7760 7.9283 0.2712 4.7967 1.4970 1.7029 3.4285 3.7966 0.6716 1.5691 2.9207 0.9033 2.7722 0.1079 0.9701 0.6340 1.1716 2.8787 7.1980 1.4620 3.9383 5.6888 5.0192 4.4458 0.4968 2.1339 3.7711 0.4311 2.7373 3.2748 1.2760 4.5673 2.3440 7.9845 32.5979 21.5560 27.6055 14.4170 17.4614 51.6921 31.2953 31.0636 6.0334 113.5175 74.2832 62.4243 13.4615 35.0610 88.8586 24.2723 18.7321 12.1939 21.7416 21.6204 0.3343 5.3161 1.3734 1.0561 0.5400 0.6504 0.2227 0.3684 0.1853 2.2949 1.3558 2.4266 2.7403 0.6851 2.3600 4.9012 1.4166 3.3472 2.7372 4.6835 6.1999 14.7883 2.0362 4.7495 5.4625 11.9719 5.0073 0.9049 2.9964 13.6157 5.8264 8.2981 1.1513 2.5445 5.6093 3.1302 3.0426 5.5441 6.3846 1.0449 2.1868 4.7325 5.7809 5.4846 4.7192 4.1247 2.6523 4.7536 9.0624 26.7122 1.9516 2.4287 5.1918 3.5886 4.9052 6.6179 1.2149 1.2966 0.5320 26.1732 25.2120 6.6397 6.0284 13.5861 10.8000 19.7774 15.8610 12.3617 2.7966 58.6506 16.9525 86.6342 60.7150 101.9197 50.6852 130.4968 156.4885 53.2374 17.7604 88.5795 115.6358 47.2165 42.8536 44.8053 85.4938 71.8048 26.8513 134.5539 43.4668 76.4614 0.7327 0.7485 0.7412 0.7491 0.7096 0.7313 0.7310 0.5300 0.7465 0.4286 0.4668 0.5029 0.3644 0.2794 0.6300 0.0674 0.7005 0.6696 0.2475 0.3165 0.2770 0.1379 0.7258 0.0620 0.7479 0.6394 0.4785 0.6422 0.6374 0.7494 0.6471 0.5553 0.6709 0.7384 0.7458 0.6038 0.5784 0.7496 0.7481 0.7212 0.6619 0.5771 0.7469 0.5448 0.7318 0.7497 0.7095 0.6263 0.6248 0.2840 0.7084 0.5904 0.7500 0.6997 0.7353 0.6487 0.5985 0.5973 0.7499 0.2909 0.7499 0.6850 0.7417 0.7488 0.6368 0.7493 0.6648 0.6408 0.6572 0.1975 0.0506 0.0668 0.7194 0.1045 0.5004 0.0863 0.0500 0.4539 0.6665 0.4882 0.6326 0.7382 0.7410 0.7489 0.7453 0.1051 0.5718 0.1396 0.7466 0.6361 0.8457 0.8561 0.8514 0.8566 0.8301 0.8448 0.8446 0.6928 0.8548 0.6000 0.6365 0.6693 0.5342 0.4367 0.7730 0.1262 0.8239 0.8021 0.3968 0.4809 0.4339 0.2424 0.8411 0.1167 0.8557 0.7800 0.6473 0.7821 0.7786 0.8568 0.7857 0.7141 0.8030 0.8495 0.8544 0.7529 0.7329 0.8569 0.8559 0.8380 0.7965 0.7319 0.8551 0.7053 0.8451 0.8570 0.8301 0.7702 0.7691 0.4424 0.8293 0.7424 0.8571 0.8233 0.8474 0.7869 0.7489 0.7479 0.8571 0.4507 0.8571 0.8131 0.8517 0.8563 0.7781 0.8567 0.7986 0.7811 0.7931 0.3298 0.0963 0.1251 0.8368 0.1893 0.6671 0.1589 0.0952 0.6243 0.7998 0.6561 0.7750 0.8494 0.8512 0.8564 0.8541 0.1902 0.7276 0.2450 0.8549 0.7776 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 1579.67304 2157.29733 2710.58849 0.99990 -0.01282 0.00529 0.01285 0.99991 -0.00494 -0.00523 0.00501 0.99997 1 0.05483 0.04015 0.03195 1.14248 0.83658 0.66581 104.80 116.58 145.64 222.93 293.99 326.05 344.43 390.20 396.16 422.69 440.37 493.33 548.04 629.56 652.76 689.26 730.39 775.57 914.07 983.22 1055.12 1088.21 1153.05 1261.49 1330.58 1360.79 1421.61 1453.17 1473.96 1484.92 1500.98 1515.61 1547.22 1554.58 1605.68 1634.20 1660.46 1670.39 1703.16 1732.24 1741.04 1780.54 1807.69 1871.74 1903.22 1931.54 1950.29 2008.88 2058.45 2091.29 2102.40 2129.17 2139.33 2152.06 2170.85 2226.22 2237.99 2250.86 2263.17 2293.19 2350.04 2360.64 2362.77 2366.12 2373.30 2375.15 2380.77 2386.49 2408.25 2687.95 4598.67 4601.89 4604.23 4608.15 4613.51 4623.44 4651.02 4660.69 4680.86 4688.27 4693.91 4695.87 4697.76 4705.40 4708.75 4761.93 4782.94 4806.73 4864.82 4906.23 0.313426 0.325631 0.326575 0.275954 -465.704292 -465.692086 -465.691142 -465.741763 1.697837D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC(C)C12CC1(C=C)C(C)CC2 RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 32.259967 26.355165 19.733181 25.600135 6 6 6 |36.858105| |12.422786|36.858105| |7.554172|12.421144|36.858105| |7.541872|12.491382|7.461861|36.858105| |5.744588|7.332201|4.894321|12.678975|36.858105| |4.868985|7.127652|5.518545|12.559408|12.678392|36.858105| |4.159093|6.020514|5.185054|7.193097|7.349022|12.746165|36.858105| |3.646449|4.801396|4.089371|5.277804|6.153457|7.600449|14.433812|36.858105| |3.814809|4.947275|4.386901|7.696893|7.417243|12.387659|7.340365|5.255105|36.858105| |3.279224|4.234546|4.253593|5.551131|4.872287|7.444240|6.350858|4.594546|12.427694|36.858105| |4.113639|4.924220|4.323355|7.820186|6.819292|7.835176|4.983607|3.908511|12.333283|7.488358|36.858105| |5.912492|7.221272|5.994649|12.486328|7.481653|7.760109|5.015257|3.889300|7.746906|5.789978|12.380983|36.858105| |17.536074|8.743115|6.824424|6.727448|5.008721|4.390407|3.651764|3.166001|3.703945|3.225549|4.254128|6.399998|0.500000| |17.536027|8.773153|6.907974|5.488754|4.493294|4.004301|3.675476|3.329190|3.213220|2.874174|3.364566|4.501592|0.302034|0.500000| |17.551882|8.755026|5.483289|6.932659|6.282856|4.747958|4.004809|3.656210|3.710934|3.083581|4.007732|5.414942|0.301472|0.301368|0.500000| |8.948428|17.533288|8.967155|9.015221|7.142273|6.904149|6.821096|5.784593|4.554020|3.936745|4.213545|5.426618|0.173692|0.215262|0.212935|0.500000| |6.874966|8.720402|17.549529|6.588765|4.364498|4.815300|4.283319|3.436081|4.193627|4.136826|4.442215|6.413107|0.203498|0.171574|0.139902|0.173757|0.500000| |5.479565|8.739312|17.552295|6.867112|4.725562|5.960790|6.067684|4.525973|4.804660|5.007380|4.393697|5.581316|0.139805|0.140498|0.122415|0.211518|0.301466|0.500000| |6.860657|8.796469|17.539676|5.467099|4.058195|4.369349|4.374834|3.691659|3.547049|3.483669|3.476886|4.526708|0.167601|0.205964|0.140556|0.218057|0.302610|0.301807|0.500000| |4.841090|5.466074|3.992686|8.480159|17.698303|8.497647|5.489740|4.879843|6.938826|4.483345|7.234436|6.985024|0.124911|0.107313|0.151753|0.143681|0.104085|0.106910|0.094167|0.500000| |5.764327|6.973076|4.593319|8.646827|17.706876|8.628768|6.919144|6.706961|5.433596|4.007535|4.925152|5.470673|0.131151|0.130637|0.185819|0.218953|0.110332|0.121681|0.111413|0.294396|0.500000| |3.858832|5.573249|5.514998|6.081973|5.466339|8.686158|17.668782|9.241912|6.422973|6.772059|4.539485|4.636284|0.096117|0.097322|0.099456|0.169021|0.125715|0.199375|0.129706|0.120937|0.142406|0.500000| |3.587292|4.461119|3.635377|5.015444|6.632245|6.847987|9.072849|17.708106|4.884596|4.027005|3.801632|3.741039|0.086338|0.090341|0.104294|0.147596|0.086824|0.106630|0.091983|0.150846|0.219188|0.174180|0.500000| |3.190008|4.061310|3.679998|4.194482|4.590243|5.471547|9.106684|17.708490|4.219490|3.987414|3.263272|3.262454|0.077665|0.083585|0.087825|0.135355|0.086355|0.114528|0.095728|0.106311|0.138597|0.221518|0.289147|0.500000| |3.280807|4.035336|3.559447|5.759520|6.516406|8.800247|6.348166|5.119631|17.522421|8.923502|8.749021|5.679661|0.088056|0.078287|0.091404|0.107585|0.094360|0.106695|0.083324|0.185978|0.140494|0.150242|0.138907|0.115067|0.500000| |3.539065|4.679831|5.106388|5.809418|4.595470|6.793930|5.967107|4.266126|8.733607|17.525674|6.782977|6.191613|0.097785|0.086533|0.089305|0.116988|0.140982|0.175507|0.112683|0.114278|0.106753|0.191395|0.102509|0.105031|0.173304|0.500000| |2.870507|3.513478|3.552527|4.460612|4.047198|5.453278|4.707619|3.712257|8.810455|17.546440|6.851896|5.007629|0.080107|0.070556|0.075705|0.090425|0.099289|0.111993|0.083004|0.109050|0.094037|0.136602|0.093713|0.091958|0.213458|0.301644|0.500000| |2.993924|3.857222|3.894877|4.747782|4.415565|6.649106|6.893203|5.105353|8.729692|17.565691|5.446505|4.546315|0.080098|0.074514|0.078805|0.104546|0.101790|0.130103|0.091591|0.111254|0.105980|0.217924|0.119493|0.126832|0.213980|0.301334|0.302457|0.500000| |3.849475|4.321807|3.664236|6.499384|6.779895|6.513540|4.362368|3.647940|8.760997|5.572401|17.573091|8.786921|0.110246|0.087827|0.109327|0.105918|0.103467|0.101029|0.084850|0.236546|0.137657|0.107268|0.103015|0.084694|0.224889|0.137694|0.148756|0.123848|0.500000| |3.520224|4.077761|3.854064|5.671224|4.917680|5.673449|4.118818|3.314968|8.684375|7.279980|17.561124|8.698244|0.103678|0.082507|0.093846|0.097869|0.114079|0.110181|0.087831|0.143546|0.106988|0.109802|0.088638|0.079582|0.193212|0.188406|0.215713|0.144261|0.304536|0.500000| |5.488988|6.761797|6.821696|8.849825|5.511185|6.266356|4.587714|3.545392|6.471970|5.823986|8.789466|17.550630|0.171651|0.122103|0.130823|0.139850|0.229466|0.178144|0.138403|0.140031|0.122447|0.126412|0.092073|0.085265|0.133601|0.193997|0.141748|0.125998|0.175167|0.221511|0.500000| 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