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42.9933 41.7542 206.3071 20.0622 65.5750 245.9680 414.6806 78.2873 112.5931 627.1609 75.6041 454.2777 466.3639 81.7334 603.5377 707.3135 283.9099 7.8155 20.4650 19.7115 35.9487 553.6244 46.6195 36.4936 49.4600 31.0254 53.9524 262.4673 678.7694 9.2109 53.7899 30.2414 512.9971 237.2611 321.0881 604.2388 24.5304 382.8319 144.1982 21.0785 104.2214 6.9300 29.7415 21.9231 33.4033 8.0321 10.2734 518.8399 8.6194 178.6776 7.0067 767.6327 75.4943 374.3414 146.4379 48.1695 105.6429 751.1637 2.5460 19.0248 3.5401 31.0254 12.0492 95.2663 22.1149 3.7773 0.4193 2.5868 4.2484 0.7093 13.5990 579.7373 314.0175 123.0153 273.1425 97.5899 113.6514 124.7713 65.6079 0.9392 4.3314 2.7905 4.8890 0.6841 5.0202 0.4485 0.8431 0.1031 1.5337 0.8707 1.6098 0.5353 1.9690 2.6915 7.4265 3.3713 3.7350 2.5746 1.7187 1.7614 1.0260 3.2484 0.9121 7.7015 7.2802 3.1820 1.4943 1.2232 0.8026 3.8583 5.2894 1.0577 1.0316 3.1380 13.3883 13.0289 3.2090 17.4536 6.2082 0.2819 35.2919 7.0955 29.4804 8.7180 2.7904 5.7779 3.7598 2.9005 7.2879 7.8063 1.4006 19.9963 1.2762 1.9519 55.0846 1.9972 11.9861 1.6214 3.6202 5.6072 24.0458 14.7717 54.5232 1.1988 3.3905 12.6458 11.2644 6.9350 7.4110 2.1562 23.7979 7.2730 6.7550 11.1847 10.6622 20.1167 3.0598 0.8527 77.2148 140.5202 22.1444 6.3789 51.0467 33.9838 79.2738 33.8215 22.2676 48.2411 46.9461 8.7161 7.0192 139.9727 186.7457 1.0985 25.2023 5.2783 188.5660 10.2144 6.6887 61.1922 58.7634 38.3805 6.7582 16.4528 11.1283 906.6124 90.4152 20.0549 584.0728 9.6980 485.0115 387.6373 6.5357 877.3833 20.3853 16.7750 5.2417 96.2942 3.7670 7.1480 1357.9209 16.6785 25.4128 10.6825 218.6162 121.5078 123.2018 234.9050 705.2064 452.1032 385.2421 70.6918 23.1199 19.0313 103.1895 9.6544 79.5972 75.8298 21.7022 192.8406 138.3132 62.9308 46.4395 66.8201 127.7890 291.6933 78.3619 227.4765 61.0630 77.7947 85.3577 52.6655 0.6096 0.6213 0.7330 0.5580 0.7498 0.5888 0.7124 0.5540 0.6678 0.5275 0.6415 0.4047 0.4300 0.7446 0.6636 0.4917 0.2035 0.3988 0.5666 0.6811 0.7079 0.7442 0.7307 0.1396 0.7486 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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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 6 1 6 1 6 1 6 1 6 1 8 6 8 8 8 8 8 8 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 12.00000 12.00000 12.00000 15.99491 15.99491 15.99491 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 15.99491 12.00000 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 1.00783 13779.1224 16051.9235 28632.8331 0.99997 0.00709 -0.00087 -0.00709 0.99997 -0.00210 0.00085 0.00211 1.00000 1 0.00629 0.00540 0.00302 0.13098 0.11243 0.06303 15.79 39.35 50.47 62.25 90.18 102.96 133.86 149.98 170.22 179.06 198.94 216.30 249.53 255.30 282.19 309.08 323.64 344.93 347.89 373.25 378.60 388.63 400.50 412.75 430.05 441.16 482.85 499.78 519.84 541.83 550.43 604.33 608.40 619.61 644.18 646.69 664.86 676.79 683.41 708.24 717.77 728.62 732.68 782.06 800.00 835.49 852.62 897.45 903.78 909.36 929.03 942.44 975.46 992.71 994.11 1008.16 1052.04 1061.21 1070.65 1117.00 1139.75 1156.02 1185.12 1248.09 1325.88 1352.58 1353.97 1371.37 1418.50 1424.72 1429.64 1560.50 1566.55 1569.76 1576.18 1592.48 1612.35 1649.30 1652.42 1689.25 1699.87 1723.18 1752.54 1761.66 1775.03 1788.78 1792.23 1814.53 1819.52 1830.25 1839.06 1847.60 1873.63 1879.35 1891.74 1919.38 1935.97 1947.88 1968.24 1981.42 1994.52 2011.98 2028.43 2033.89 2064.51 2072.67 2103.27 2107.28 2118.60 2131.50 2137.99 2151.87 2163.67 2185.08 2191.21 2231.07 2266.56 2286.05 2291.56 2299.26 2306.13 2334.61 2336.33 2364.75 2387.98 2392.17 2465.01 2523.19 2545.66 2563.17 2592.05 2639.65 4592.99 4609.77 4624.02 4640.56 4667.34 4671.41 4766.73 4881.34 4884.08 4900.09 4938.59 4956.97 5014.90 5661.79 5836.85 5873.20 5878.73 5889.53 5912.15 5920.57 5934.61 0.443662 0.470954 0.471898 0.385433 -1630.247014 -1630.219723 -1630.218779 -1630.305243 2.900017D-04 MUNgauss RevisionA2.0 retrievium 12-Jan-2021 DUDE c1cc(c(cc1c2c(cc3c(cc(cc3[o+]2)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O C04097706 RHF 6-31G(d) (6D,10F) C1 449.108387 |X|Y|Z| 91.182298 84.015014 21.764084 55.038841 23 6 8 20 3 |36.858105| |13.798201|36.858105| |7.950125|13.773245|36.858105| |6.864222|7.899408|13.555784|36.858105| |7.885386|6.856353|7.930200|13.951677|36.858105| |13.666399|7.910361|6.844313|7.917174|13.521681|36.858105| |7.669985|5.086026|4.499340|5.117650|7.719487|13.127660|36.858105| |6.177973|4.277944|3.647850|3.863583|5.066314|7.462184|13.725586|36.858105| |4.298695|3.281565|2.921172|3.125662|3.949541|5.050787|7.995971|13.759826|36.858105| |3.680848|2.932960|2.725882|3.017720|3.839976|4.515083|6.854655|7.864210|13.709535|36.858105| |2.888250|2.405250|2.268027|2.483657|3.019540|3.378534|4.532096|5.079142|7.652116|13.355481|36.858105| |2.564905|2.193917|2.117622|2.348052|2.816075|3.008146|3.825790|3.942462|5.135528|7.900420|13.912773|36.858105| |2.675648|2.306584|2.272870|2.584099|3.134271|3.226018|4.032864|3.829095|4.584121|6.877164|7.926010|13.566510|36.858105| |3.232915|2.736021|2.715313|3.181468|4.045122|4.114591|5.312272|4.606162|5.188842|7.799913|6.718224|7.774215|13.665705|36.858105| |3.970677|3.182922|3.054221|3.542465|4.729813|5.268123|8.029511|6.876786|7.969194|13.547030|7.837636|6.901993|8.098574|13.923329|36.858105| |5.326244|4.061866|3.892589|4.688930|7.013340|8.206099|14.383443|8.173148|7.107305|8.080592|5.219738|4.642320|5.315587|8.168686|14.177727|73.516695| |2.325555|2.060023|2.062782|2.342448|2.754975|2.747589|3.245561|3.049092|3.479931|4.657473|5.269668|8.016064|14.424205|8.258016|5.382719|7.301753|73.516695| |2.604156|2.194536|2.049149|2.194430|2.597855|2.924785|3.761971|4.442329|6.545374|7.919612|14.388499|8.214594|5.284208|4.580419|5.209756|7.115922|7.213330|73.516695| |6.523922|4.538851|3.658547|3.630659|4.415504|6.393305|7.972973|14.000636|7.982664|5.202225|3.912055|3.144137|3.019147|3.466873|4.612926|9.460916|4.459446|6.578590|73.516695| |4.798671|3.730654|3.150496|3.140746|3.685378|4.777018|5.597173|8.165169|6.468661|4.527133|3.652560|2.944642|2.768871|3.072412|3.916558|7.556707|4.143046|6.433678|24.124624|36.858105| |4.699318|3.722892|3.257396|3.340752|3.970353|4.970770|5.753739|7.500623|6.003129|4.528312|3.645250|2.988082|2.852042|3.199177|4.059040|7.921216|4.273506|6.268603|16.632321|17.524462|0.500000| |4.341088|3.622603|3.012088|2.868362|3.176157|3.951148|4.149730|5.222146|4.350862|3.347821|2.848979|2.391927|2.272815|2.486971|3.018221|5.844721|3.499757|5.103406|14.128851|12.550414|0.245515|36.858105| |4.132481|3.474026|2.848742|2.675085|2.934615|3.659223|3.850491|4.867806|4.168755|3.202883|2.758602|2.317320|2.189868|2.376332|2.864760|5.490816|3.382978|5.000258|13.063629|8.955972|0.174306|17.549085|0.500000| |3.277061|2.873731|2.507099|2.427611|2.647603|3.111137|3.285188|3.968781|3.611640|2.925554|2.605563|2.215569|2.082335|2.224898|2.623742|4.910664|3.246585|4.791035|9.119326|7.719203|0.191830|12.468823|0.246206|36.858105| |3.223286|2.858516|2.549451|2.501982|2.725720|3.134026|3.277000|3.832393|3.475682|2.888846|2.572885|2.210734|2.095831|2.247995|2.634175|4.949822|3.278491|4.669656|8.375227|6.978236|0.205716|8.931955|0.174565|17.498920|0.500000| |2.838950|2.472298|2.191611|2.163424|2.389141|2.783029|3.066980|3.799391|3.748819|3.045986|2.808359|2.352965|2.151149|2.242738|2.630842|4.733093|3.341420|5.386024|8.190902|6.640968|0.161997|7.518513|0.187845|12.486529|0.248128|36.858105| |2.742691|2.395076|2.104451|2.057156|2.259045|2.644896|2.908738|3.614513|3.602931|2.919238|2.714593|2.276287|2.072600|2.148911|2.510603|4.500528|3.228704|5.266752|7.846137|5.813617|0.134223|6.796603|0.199672|8.927996|0.175093|17.507774|0.500000| |3.015866|2.550454|2.279092|2.308569|2.627529|3.089863|3.601926|4.685498|4.935333|3.889214|3.575211|2.878922|2.570465|2.667306|3.200928|5.600805|3.904221|6.989689|9.530688|8.045730|0.201583|6.574330|0.160121|7.653174|0.192262|12.499669|0.247115|36.858105| |2.981231|2.541071|2.312546|2.377922|2.716369|3.129282|3.628098|4.529930|4.702070|3.877575|3.560783|2.913844|2.630580|2.741283|3.266380|5.723491|4.004898|6.772544|8.770917|7.297804|0.220934|5.815832|0.133934|6.903121|0.205400|8.866056|0.174070|17.525830|0.500000| |3.719952|3.000666|2.610029|2.637431|3.075079|3.808108|4.653148|6.834561|7.009278|4.819898|4.110211|3.190904|2.865817|3.054154|3.844698|6.854818|4.257389|7.757041|15.090801|13.745255|0.259330|8.040117|0.201089|6.865360|0.165664|8.027945|0.200362|13.502101|0.257825|73.516695| |2.559886|2.194408|1.989077|2.029807|2.301823|2.651701|3.121279|3.950686|4.550128|3.802576|3.781422|3.029089|2.604549|2.600516|3.041519|5.089815|3.971340|8.033891|7.419843|5.234744|0.133857|4.458623|0.118928|4.930097|0.126289|7.480938|0.192847|12.584509|0.248451|14.427835|36.858105| |2.571987|2.185666|2.006860|2.090741|2.413868|2.758615|3.367058|4.242069|5.371803|4.727911|5.007152|3.828138|3.141037|3.055969|3.580841|5.700843|4.684466|11.540392|7.285241|4.781063|0.128088|3.800520|0.100530|3.908986|0.104841|5.051975|0.130698|7.971369|0.202791|12.345524|13.407810|73.516695| |2.398023|2.142765|1.943471|1.930579|2.105039|2.377038|2.582521|3.059943|3.074250|2.628791|2.498200|2.145074|1.963838|2.019429|2.308656|4.108363|3.097047|4.818260|6.227936|4.643383|0.124196|5.070965|0.128363|7.906102|0.203850|13.682927|0.257980|8.075428|0.205043|9.469070|6.434826|8.012109|73.516695| |2.879886|2.625943|2.300085|2.185374|2.319061|2.668391|2.733495|3.174548|2.912897|2.434704|2.207794|1.917162|1.814490|1.926209|2.223352|4.162519|2.872374|4.064989|7.065864|5.131820|0.129776|7.887224|0.201122|13.660707|0.258854|8.119394|0.208023|5.164909|0.131021|8.429832|3.902153|5.598146|11.985723|73.516695| |4.906451|4.289520|3.501895|3.218939|3.443580|4.217820|4.045728|4.607018|3.692038|2.982567|2.528019|2.182464|2.128340|2.364818|2.826292|5.667785|3.319549|4.413540|11.552000|7.876359|0.200814|13.636233|0.256658|8.107605|0.209486|5.123734|0.129834|4.612774|0.124106|9.391469|3.415224|5.435147|7.135560|11.910713|73.516695| |4.619643|5.293099|8.209479|14.079084|7.891131|5.175045|3.902574|3.098323|2.634116|2.613245|2.220645|2.149036|2.388650|2.887426|3.064196|6.796935|3.953007|3.504502|5.177332|2.614750|0.077628|2.421056|0.062939|2.118108|0.061093|1.909936|0.050436|2.027737|0.058416|4.015382|1.809946|3.324275|3.088204|3.435619|4.781968|73.516695| |5.290662|8.138937|14.378995|8.028956|5.274793|4.637134|3.427007|2.919833|2.430698|2.292192|1.960056|1.851561|1.979525|2.310788|2.530356|5.475207|3.250450|3.188578|5.277798|2.647859|0.075696|2.609223|0.069232|2.234517|0.063182|1.959407|0.052512|2.003907|0.056449|3.989090|1.767506|3.148841|3.137219|3.733932|5.402078|12.806490|73.516695| |17.805405|8.985249|5.669744|4.954687|5.618635|8.891345|7.025983|6.743899|4.610143|3.741988|2.947366|2.563775|2.606760|3.074225|3.819231|8.605656|4.003062|4.823127|14.571026|5.513610|0.138706|5.094349|0.140634|3.634334|0.095847|3.135919|0.085668|3.295762|0.087891|7.476161|2.774196|4.870230|4.592061|5.664473|9.905954|6.522018|7.597219|0.500000| |8.884742|17.751040|9.000362|5.642800|4.946708|5.622032|4.119903|3.706442|2.933340|2.607344|2.184462|1.994154|2.071180|2.402224|2.758498|5.997318|3.315535|3.604942|7.276273|3.457444|0.093652|3.537095|0.096648|2.820982|0.076880|2.409399|0.065630|2.424193|0.066342|5.011845|2.093511|3.652236|3.721861|4.713830|7.569656|7.633713|13.240945|0.214998|0.500000| |5.616174|4.945083|5.645714|9.019115|17.739246|8.823868|7.106894|4.744457|3.936094|4.061254|3.213828|3.070515|3.536272|4.737832|5.322279|13.962029|5.538115|4.806576|7.032407|3.411414|0.103750|2.891274|0.074080|2.479188|0.071478|2.285665|0.059761|2.555504|0.074301|5.234395|2.275284|4.327535|3.624940|3.847621|5.421635|12.634639|7.558053|0.123494|0.107450|0.500000| |3.733343|2.941406|2.602923|2.717441|3.293500|4.102919|5.706923|9.055432|17.846050|8.897143|6.925598|4.644750|3.946332|4.171667|5.651969|9.039219|5.516895|12.755925|13.097284|6.715913|0.160931|4.586711|0.125542|3.898671|0.101152|4.290359|0.117025|5.918503|0.145701|15.808806|5.734444|12.150710|6.108878|5.547814|6.545748|4.135532|3.931631|0.114563|0.075026|0.090246|0.500000| |2.247211|1.954732|1.891866|2.075557|2.432632|2.574390|3.157573|3.284758|4.148731|5.626893|9.021733|17.738202|8.817896|5.571474|4.969097|6.541501|12.784078|13.331290|4.859110|2.613877|0.073379|2.173420|0.058813|2.049845|0.056762|2.201841|0.059476|2.661982|0.074655|5.096037|2.875959|6.451849|3.626154|3.188624|3.524296|3.419128|2.980693|0.062687|0.049905|0.073025|0.109923|0.500000| |3.180565|2.760790|2.819065|3.388372|4.269529|4.068197|4.854984|4.006353|4.204172|5.571188|4.876462|5.571280|8.859599|17.784599|8.894070|13.028307|13.314136|6.475822|5.563405|2.775677|0.080766|2.302894|0.061091|2.062797|0.058193|2.048892|0.054546|2.382872|0.068279|4.796171|2.299065|4.681924|3.304237|3.212065|3.978120|5.598339|4.283853|0.082037|0.066944|0.144887|0.096323|0.123010|0.500000| |2.119600|1.888255|1.880809|2.105783|2.440150|2.456411|2.878897|2.778924|3.206253|4.177981|5.014042|7.805359|10.019070|6.074591|4.482699|6.226240|35.663780|7.237866|4.142541|2.193635|0.062506|1.868684|0.050385|1.752219|0.049034|1.822409|0.049086|2.125438|0.060364|4.066452|2.199735|4.634937|3.025852|2.768544|3.132324|3.563467|2.989316|0.057574|0.047937|0.075345|0.081661|0.229898|0.151904|0.500000| 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