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0.7451 0.7528 0.4925 0.5895 0.4999 0.7188 0.8431 0.3075 0.1511 0.8100 0.8567 0.3360 0.0760 0.7732 0.8539 0.5033 0.0858 0.8179 0.5801 0.8520 0.7951 0.7624 0.8480 0.8254 0.7837 0.7638 0.7861 0.8405 0.8537 0.8570 0.3782 0.6812 0.7917 0.3146 0.5691 0.8400 0.7513 0.6355 0.4360 0.7282 0.7998 0.8207 0.6820 0.7529 0.7238 0.8554 0.8571 0.8400 0.7630 0.8461 0.8397 0.3275 0.3108 0.4079 0.1429 0.0182 0.1436 0.8552 0.8571 0.5696 0.8567 0.8539 0.7765 0.4976 0.8568 0.4564 0.3587 0.7128 0.4665 0.2354 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 1292.67760 2532.01881 2670.29096 0.99998 -0.00042 0.00627 0.00059 0.99966 -0.02596 -0.00625 0.02596 0.99964 1 0.06700 0.03421 0.03244 1.39613 0.71277 0.67586 69.15 175.42 206.09 227.75 286.30 305.27 321.94 394.34 429.77 432.83 530.38 608.45 635.22 721.89 770.38 852.61 914.90 927.71 1098.18 1124.77 1162.95 1229.03 1257.19 1312.06 1382.41 1426.04 1446.97 1457.46 1473.20 1533.54 1557.11 1598.88 1621.37 1665.90 1685.35 1702.70 1703.63 1719.99 1754.51 1781.28 1837.86 1922.82 1971.07 1985.85 1991.58 2064.28 2097.30 2115.00 2118.45 2198.92 2250.41 2252.70 2254.77 2337.41 2338.71 2350.02 2357.69 2362.02 2372.37 2582.29 2684.81 2743.13 4592.70 4593.17 4604.24 4659.01 4661.13 4662.53 4674.68 4705.65 4709.37 4714.85 4740.78 4768.58 4804.75 4871.37 4873.74 4913.89 0.263233 0.274508 0.275452 0.226459 -463.380213 -463.368938 -463.367994 -463.416987 1.643233D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC=CC12C=CC(C=C1C)C2C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 22.138111 20.255752 34.564870 24.933005 7 6 7 |36.858105| |12.672233|36.858105| |7.608181|14.423521|36.858105| |4.852386|7.543832|12.685238|36.858105| |4.182625|6.236127|7.279081|12.350007|36.858105| |3.297050|4.454419|5.174751|8.233016|14.444591|36.858105| |3.136525|4.100314|5.161078|8.499925|8.278224|12.403826|36.858105| |3.097763|3.964812|5.204874|8.232336|6.822864|7.736678|12.417420|36.858105| |3.791196|5.056988|7.336901|12.242147|7.712996|6.799989|8.247429|14.434588|36.858105| |3.700946|4.569367|6.140930|7.065422|5.292958|4.598901|5.030991|7.488703|12.722556|36.858105| |3.901160|5.318467|7.282892|12.130273|8.133403|8.152315|12.263871|8.089494|8.023676|5.058649|36.858105| |3.580720|4.422096|5.919336|7.169741|5.007765|5.020166|7.230629|6.338086|6.288694|4.594344|12.502335|36.858105| |17.566121|8.849763|7.172028|4.581967|3.744885|3.045990|3.020504|3.063252|3.772380|3.807451|3.777131|3.672083|0.500000| |17.523243|8.869095|5.925190|4.180010|3.812974|3.029568|2.823354|2.834520|3.441107|3.484648|3.340602|3.044944|0.301010|0.500000| |17.524005|8.872009|5.929412|4.194947|3.762941|3.065197|2.914449|2.791455|3.282793|3.125384|3.626928|3.370918|0.301019|0.302871|0.500000| |8.678868|17.672386|9.168340|6.882883|7.028562|4.834234|4.103692|3.806281|4.629013|4.071460|5.043150|3.977685|0.171466|0.207014|0.207270|0.500000| |7.052654|9.238344|17.644590|8.699206|5.350368|4.236615|4.542061|4.853649|6.775143|6.339828|6.266792|6.082625|0.220654|0.152838|0.153117|0.174923|0.500000| |4.387411|6.494136|6.498591|8.185965|17.753179|8.867860|5.678021|5.085601|5.848239|4.649076|5.721333|4.001041|0.104936|0.115469|0.109373|0.230011|0.133479|0.500000| |2.870627|3.703614|4.065574|5.654375|8.855370|17.739319|8.196722|5.850732|5.069057|3.793141|5.738893|4.016104|0.073519|0.074787|0.075377|0.113864|0.095425|0.201177|0.500000| |2.707334|3.383602|4.062710|5.794675|5.836746|8.521729|17.596646|8.526971|5.823838|4.052840|8.406486|6.374628|0.072955|0.068218|0.071294|0.094553|0.103122|0.123704|0.199771|0.500000| |2.668146|3.269849|4.086301|5.652737|5.084765|5.860891|8.207845|17.728957|8.867538|6.502510|5.700224|5.057147|0.073973|0.068978|0.067367|0.087682|0.109640|0.113996|0.138182|0.199998|0.500000| |3.061524|3.629699|4.576951|5.307486|4.374225|4.088039|4.559087|7.016486|8.904598|17.569932|4.282806|4.032786|0.087627|0.081246|0.073739|0.092522|0.131709|0.108091|0.097411|0.107017|0.197599|0.500000| |3.901700|4.813990|6.004789|6.429463|5.366896|4.431013|4.406355|5.880848|8.903736|17.520013|4.415221|3.863826|0.108694|0.105889|0.089886|0.121564|0.161978|0.140655|0.103891|0.099616|0.144072|0.300710|0.500000| |3.965311|4.670032|6.355629|6.274134|4.500867|3.900523|4.342594|5.853948|8.851106|17.531919|4.740446|4.678071|0.119042|0.102194|0.091853|0.110138|0.208941|0.112044|0.090502|0.100189|0.143718|0.301290|0.302967|0.500000| |3.952935|5.351276|6.478768|8.726837|7.600643|7.598554|8.715376|5.726393|5.703871|4.044165|17.567667|8.951634|0.103177|0.093245|0.106328|0.148508|0.150186|0.158906|0.159096|0.197445|0.122943|0.096929|0.103233|0.107068|0.500000| |3.343663|4.025532|5.456243|6.521970|4.529627|4.536642|6.562662|7.010538|6.962739|5.278042|8.713726|17.600463|0.097534|0.080596|0.085608|0.099408|0.166334|0.102234|0.102465|0.161666|0.161328|0.131504|0.116524|0.152940|0.173283|0.500000| |4.040656|4.823897|6.324276|6.397969|4.500012|4.247498|5.364407|4.887757|5.267142|4.196479|8.832772|17.535803|0.117964|0.092448|0.107054|0.115956|0.191884|0.104704|0.096808|0.132566|0.112132|0.100806|0.101019|0.124541|0.216260|0.300937|0.500000| |3.050581|3.636952|4.499872|5.339727|4.251502|4.533344|6.483513|5.336389|4.878315|3.737846|8.857369|17.527404|0.086165|0.073354|0.081905|0.094128|0.126133|0.096706|0.105667|0.182808|0.126582|0.095126|0.089476|0.104224|0.215273|0.301538|0.302486|0.500000| 463.421588 -2484.616920 923.013644 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