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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 6 6 1 6 1 6 1 6 1 6 1 8 8 6 6 8 6 6 6 6 6 6 8 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 15.99491 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 15.99491 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 13320.5528 17872.9387 28199.5149 0.99988 0.01504 -0.00271 -0.01503 0.99988 0.00258 0.00275 -0.00254 0.99999 1 0.00650 0.00485 0.00307 0.13549 0.10098 0.06400 26.45 29.33 45.82 48.28 67.27 99.75 102.11 154.01 175.68 176.94 211.17 221.24 252.10 273.51 288.10 328.62 345.66 350.11 356.50 380.92 395.72 402.22 408.04 428.49 450.19 469.45 474.66 479.69 481.07 497.17 506.09 551.46 575.68 591.14 593.50 601.49 611.38 620.56 629.72 649.66 662.47 685.46 703.75 753.82 780.57 804.48 819.24 822.85 868.56 884.74 900.73 919.49 933.53 957.53 961.25 995.76 1001.86 1005.70 1037.12 1046.05 1084.86 1094.31 1101.03 1133.92 1161.27 1190.32 1246.66 1306.75 1310.33 1314.88 1360.00 1395.40 1435.22 1469.09 1507.48 1582.05 1594.34 1606.53 1633.34 1638.78 1680.42 1709.54 1725.39 1753.69 1772.63 1777.51 1782.07 1785.80 1806.52 1816.31 1838.86 1843.39 1866.14 1876.31 1888.20 1926.51 1934.41 1956.08 1962.81 1974.05 1982.25 1985.12 2010.90 2021.58 2075.55 2087.76 2118.20 2123.02 2133.52 2155.07 2157.87 2166.57 2174.92 2209.02 2233.18 2262.32 2280.51 2283.91 2289.16 2298.50 2332.22 2347.58 2353.29 2363.28 2370.39 2410.04 2474.11 2548.32 2605.17 2620.00 2626.59 2662.77 2676.08 4573.96 4585.71 4608.85 4618.01 4635.36 4641.59 4729.87 4761.45 4865.71 4880.44 4927.71 4969.99 5589.73 5799.67 5876.88 5882.30 5883.06 5883.75 5909.41 5931.77 0.435014 0.463079 0.464023 0.375985 -1704.759639 -1704.731574 -1704.730630 -1704.818668 2.952809D-04 MUNgauss RevisionA2.0 retrievium 07-Jan-2021 DUDE C[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)Oc2c(=O)c3c(cc(cc3oc2c4cc(c(c(c4)O)O)O)O)O)O)O)O C16969255 RHF 6-31G(d) (6D,10F) C1 464.095476 |X|Y|Z| 93.858353 79.798891 31.102264 61.530050 23 6 8 20 3 |36.858105| |12.569225|36.858105| |8.891258|17.487966|0.500000| |7.492934|12.478402|0.247892|36.858105| |6.934106|8.898957|0.174669|17.507380|0.500000| |4.937741|7.665724|0.194431|12.549432|0.247987|36.858105| |4.577326|6.977539|0.210585|8.952274|0.174997|17.496212|0.500000| |4.462054|6.603541|0.163007|7.608984|0.191538|12.547791|0.248814|36.858105| |4.282162|5.786175|0.134752|6.857390|0.204071|8.893601|0.174757|17.521517|0.500000| |5.217735|8.036801|0.201676|6.658125|0.163145|7.686364|0.193166|12.532068|0.249825|36.858105| |4.760554|7.134103|0.215291|5.755709|0.133775|6.813788|0.202473|8.846040|0.174907|17.525939|0.500000| 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|3.637253|3.292765|0.082514|2.777211|0.080683|2.510544|0.065319|2.779565|0.080667|3.313534|0.083607|6.905190|6.472470|3.661252|2.888099|4.498407|2.721735|2.270075|2.120418|2.280346|2.726135|3.060676|6.938742|4.483582|6.878090|7.939079|13.755642|36.858105| |3.915962|3.691072|0.089535|3.156102|0.093874|2.870822|0.072932|3.288647|0.098458|3.924852|0.094610|8.197320|7.981217|4.275928|3.236740|5.064072|2.925295|2.405969|2.195430|2.313165|2.747315|3.190861|7.231961|5.062765|7.949257|6.870002|7.956845|13.774258|36.858105| |4.052453|4.140661|0.100948|3.470682|0.100917|3.272125|0.083163|3.968959|0.117638|5.058792|0.118662|10.127260|11.422978|6.167294|4.223592|6.371547|3.668414|2.888573|2.564883|2.681287|3.245484|3.982480|9.472910|7.623196|13.739598|7.904116|6.881515|7.938612|13.764684|36.858105| |3.660454|3.431134|0.081971|3.101931|0.095849|2.803993|0.069917|3.168095|0.098342|3.543264|0.084409|7.304340|7.015910|3.580367|2.828664|4.586568|2.534897|2.139576|1.954060|2.027721|2.342959|2.679902|5.766278|3.924391|5.261726|4.625153|5.251759|8.042256|14.153852|8.087491|73.516695| |3.247964|2.865163|0.072094|2.491871|0.073134|2.234631|0.058164|2.410431|0.070325|2.761596|0.070309|5.707815|5.240747|2.916959|2.399990|3.829516|2.281109|1.955669|1.848388|1.978897|2.309369|2.523793|5.458500|3.400061|4.619869|5.218168|7.938388|14.064379|8.122032|5.264752|12.545807|73.516695| |3.053894|2.769262|0.073431|2.318977|0.064890|2.127652|0.057298|2.294248|0.064112|2.736555|0.073224|5.508299|5.183918|3.123362|2.612631|4.038151|2.612920|2.223976|2.152511|2.395409|2.893771|3.066281|6.820028|3.895890|5.191261|7.878834|14.013690|8.219736|5.297034|4.618582|7.227065|12.589099|73.516695| |1.788324|1.911716|0.055079|1.726598|0.045926|1.805243|0.051685|2.004954|0.052847|2.281453|0.067741|3.773453|4.441805|3.031029|3.426900|5.338915|4.631748|5.252712|8.007832|14.245241|8.208049|5.338050|7.299191|3.234520|2.741907|2.754526|2.344119|2.069973|2.065780|2.329038|3.251104|3.251565|3.965511|73.516695| |2.128419|2.463827|0.071799|2.308712|0.060121|2.625797|0.076916|3.062315|0.077120|3.359694|0.104321|4.947950|6.536558|4.391785|6.597304|12.668941|7.976099|14.401947|8.205967|5.302990|4.613291|5.246933|7.114772|3.767028|2.914708|2.597789|2.191574|2.047465|2.191405|2.600303|3.539233|3.177764|3.504532|7.205768|73.516695| |3.415590|4.620745|0.124796|5.150239|0.130910|8.117098|0.208304|13.648116|0.257549|7.866578|0.201772|9.345044|11.714907|4.999310|5.038860|11.340254|3.679302|3.263055|2.642273|2.405351|2.542608|3.085724|5.543299|3.739229|3.248529|2.680133|2.372704|2.405251|2.784853|3.336698|4.766188|3.744820|3.647453|3.660737|6.228097|73.516695| |3.889975|5.144151|0.132058|8.071831|0.204711|13.592694|0.258941|7.880558|0.200135|5.107679|0.128758|8.308056|7.126089|3.208071|3.017129|5.930248|2.472365|2.247282|1.941120|1.828799|1.934818|2.238727|4.140950|2.723701|2.606620|2.266012|2.115591|2.203031|2.506137|2.777390|4.481900|3.563843|3.328789|2.886430|4.165361|11.964005|73.516695| |6.466872|8.026055|0.204470|13.623959|0.257889|7.931819|0.203064|5.099180|0.129583|4.624877|0.121824|9.398441|6.247249|2.964918|2.674368|4.897172|2.285828|2.052957|1.820149|1.764118|1.896696|2.164704|4.110117|2.683242|2.694520|2.444535|2.335369|2.418034|2.652703|2.824756|4.661496|3.957141|3.729185|2.816033|3.667772|7.143852|12.052234|73.516695| |17.599900|8.880208|0.212970|6.831031|0.171598|4.534710|0.120344|3.867795|0.102534|4.245709|0.111998|10.242238|6.100426|3.040037|2.613046|4.501326|2.307309|2.027258|1.833675|1.835415|2.026133|2.295554|4.534896|2.959562|3.181034|3.027873|2.993427|3.090190|3.245051|3.298194|5.518515|5.076117|4.814221|2.948972|3.486392|5.474595|6.654853|12.819232|0.500000| |17.575023|8.885216|0.214587|5.483898|0.141508|4.118066|0.110118|3.940514|0.104265|4.883805|0.128611|12.988637|7.249816|3.726522|3.046229|5.024151|2.702790|2.302564|2.080987|2.121400|2.409090|2.770482|5.700575|3.806168|4.292214|4.159735|4.062246|4.066030|4.177329|4.296789|6.595710|6.330859|6.315769|3.376045|3.853204|5.569469|5.848482|8.656471|0.299793|0.500000| |17.566430|8.875983|0.173883|6.806498|0.206594|4.584550|0.112655|4.307632|0.122150|4.836634|0.116778|12.989673|7.245036|3.464012|2.829599|4.796430|2.454878|2.109951|1.895636|1.910140|2.143869|2.467449|5.030722|3.419264|3.897965|3.576520|3.614468|3.974915|4.412729|4.362910|7.657944|6.409884|5.540074|3.048358|3.593008|5.835114|6.727237|10.090570|0.300010|0.301087|0.500000| |1.815017|2.008508|0.058417|1.855395|0.048850|2.013195|0.058460|2.257810|0.058454|2.505402|0.075985|3.955035|4.836688|3.258569|4.117241|6.875246|5.620363|8.981815|17.728923|8.833367|5.593184|4.967224|6.539065|3.153937|2.567316|2.431511|2.074120|1.893942|1.956248|2.247735|3.138228|2.975911|3.422197|12.749659|13.337256|4.321246|3.234311|3.016153|0.046917|0.052368|0.048072|0.500000| |2.180884|2.301596|0.065389|2.010624|0.053809|2.055668|0.057968|2.323790|0.061753|2.773035|0.080974|4.698236|5.583613|4.026788|4.146822|5.937763|5.593806|4.911945|5.601068|8.875303|17.781805|8.898506|13.235690|4.874174|4.090503|4.292211|3.405749|2.844891|2.786272|3.209462|4.189996|4.298836|5.634626|13.239783|6.512142|4.083168|3.217079|3.216343|0.054931|0.065838|0.058325|0.123248|0.500000| |3.253059|3.220678|0.088179|2.614201|0.070848|2.496901|0.068502|2.802280|0.075793|3.576869|0.099152|6.829568|7.088787|4.828544|3.900294|5.600292|4.063187|3.219073|3.069511|3.532801|4.721327|5.309431|14.003610|7.116495|8.856530|17.745681|8.958882|5.653205|4.952725|5.626155|6.522605|7.489491|12.628713|5.525409|4.809877|4.515514|3.786640|4.089271|0.078167|0.105273|0.087748|0.072939|0.144814|0.500000| 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|3.022036|2.657903|0.068117|2.305126|0.066728|2.075342|0.054661|2.215796|0.063788|2.539272|0.065844|5.198558|4.770817|2.705334|2.265487|3.611406|2.190379|1.893533|1.810183|1.954799|2.279193|2.446991|5.248309|3.168723|4.181032|5.009772|7.825136|10.022667|6.060583|4.432810|9.302162|35.667520|15.323383|3.243880|3.065975|3.480341|3.315213|3.716783|0.075039|0.093427|0.090898|0.045645|0.067118|0.117418|0.101312|0.168443|0.500000| |2.894658|2.668879|0.072190|2.229440|0.061566|2.067765|0.056345|2.225419|0.061407|2.667099|0.072773|5.275722|5.034626|3.108125|2.647790|4.064746|2.709885|2.315138|2.269362|2.566517|3.130052|3.244469|7.167626|3.906129|4.923794|7.654080|9.933213|6.079710|4.426709|4.143797|6.174364|9.320405|35.760293|4.277400|3.611178|3.578474|3.228061|3.608178|0.071952|0.093937|0.080180|0.056209|0.097289|0.225357|0.093515|0.096575|0.168595|0.500000| |1.682386|1.804667|0.052128|1.647504|0.043772|1.733825|0.049827|1.914335|0.050382|2.145222|0.063835|3.529183|4.135298|2.769159|3.176971|5.100644|4.177658|5.024931|7.867593|10.039352|6.080174|4.472885|6.238586|2.877345|2.455256|2.442767|2.108687|1.887977|1.894619|2.124939|3.016519|2.991744|3.575278|35.729621|7.263905|3.534010|2.793361|2.702412|0.043619|0.049266|0.044795|0.231296|0.151581|0.075306|0.057551|0.044490|0.046564|0.059792|0.500000| |2.288087|2.705104|0.078614|2.556921|0.066315|2.980812|0.087376|3.565731|0.088454|3.871174|0.120951|5.490396|7.549251|4.971207|7.999132|18.347832|7.910635|10.135394|6.088011|4.456884|4.175277|5.030451|7.172875|4.005088|3.066606|2.667624|2.249244|2.124732|2.309036|2.773280|3.745006|3.284531|3.555950|6.185369|35.317185|7.526625|4.693131|4.007884|0.058260|0.064066|0.060331|0.152109|0.094163|0.075877|0.081495|0.053231|0.049167|0.056774|0.095706|0.500000| 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