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1382.49 1390.73 1395.93 1401.53 1419.49 1472.51 1477.84 1510.28 1575.46 1592.27 1596.00 1606.64 1638.73 1669.60 1685.68 1689.60 1706.08 1722.82 1729.39 1745.86 1747.35 1754.46 1768.60 1783.13 1784.78 1788.59 1794.99 1811.10 1842.80 1861.57 1872.83 1881.52 1902.10 1907.41 1925.55 1936.81 1956.17 1960.90 1985.36 2003.13 2006.41 2017.44 2036.30 2050.68 2074.53 2087.08 2088.87 2096.00 2135.16 2152.04 2176.05 2178.25 2184.66 2196.11 2208.72 2220.91 2247.91 2255.04 2259.49 2263.36 2276.68 2279.97 2281.91 2289.38 2302.24 2304.11 2326.02 2347.56 2351.05 2385.77 2405.09 2422.77 2545.82 2588.23 2673.62 4556.59 4597.99 4606.70 4618.94 4651.70 4657.34 4670.05 4670.95 4686.40 4698.99 4705.79 4716.59 4728.15 4741.87 4897.32 4938.88 4947.95 4958.39 5837.25 5846.80 5865.93 5876.71 5887.38 5910.96 5924.62 0.494255 0.522903 0.523847 0.432380 -1723.159411 -1723.130763 -1723.129819 -1723.221286 3.067818D-04 MUNgauss RevisionA2.0 retrievium 15-Jan-2021 DUDE c1cc(ccc1[N+](=O)[O-])O[C@@H]2[C@H]([C@@H]([C@@H]([C@H](O2)CO)O)O[C@@H]3[C@@H]([C@@H]([C@@H]([C@@H](O3)CO)O)O)O)O C44963944 RHF 6-31G(d) (6D,10F) C1 463.132590 |X|Y|Z| 60.857599 35.213829 111.561794 62.065156 20 6 8 16 4 |36.858105| |13.855029|36.858105| |7.938029|13.669619|36.858105| |6.827613|7.883975|13.710071|36.858105| |7.893027|6.872620|7.964820|13.768928|36.858105| |13.731015|8.005244|6.933645|7.965738|13.795917|36.858105| |7.778152|5.141847|4.537494|5.127295|7.792006|13.129870|53.358707| |5.417877|4.097750|3.910204|4.676430|7.078850|8.390381|21.697232|73.516695| |7.080888|4.688037|3.909668|4.088498|5.427124|8.394897|21.691905|16.019596|73.516695| |5.307544|8.221414|14.120168|7.870608|5.210496|4.653676|4.676920|5.452732|5.485114|73.516695| |3.998519|5.293682|7.964534|6.603741|4.480358|3.802381|4.029140|4.892864|4.699160|24.248677|36.858105| |3.967040|5.020488|7.332621|6.793525|4.687419|3.893129|4.147185|5.089784|4.788204|16.692813|17.568438|0.500000| |3.236207|4.151891|5.234632|4.353409|3.327610|2.999848|3.327835|4.048880|4.002364|14.346750|12.425305|0.245599|36.858105| |3.343297|4.355608|5.138436|4.076408|3.211355|3.000145|3.335458|4.002767|4.070824|13.712299|8.876994|0.205387|17.558279|0.500000| |2.893352|3.625348|4.346425|3.691388|2.924637|2.678537|3.029669|3.698990|3.682612|11.031973|7.489785|0.153072|12.451559|0.246430|36.858105| |2.520581|3.069441|3.534752|3.078963|2.524289|2.342429|2.705907|3.322668|3.321173|8.358057|5.522440|0.125180|8.932772|0.208305|17.593485|0.500000| |2.729064|3.301262|4.052493|3.710163|2.944226|2.620851|2.990748|3.716510|3.590826|9.423754|6.605393|0.139463|7.554014|0.153559|12.447760|0.246774|36.858105| |2.481722|2.935055|3.584576|3.410183|2.747289|2.425328|2.804987|3.528578|3.360944|8.004198|5.923870|0.135578|6.868310|0.139636|8.953766|0.220423|17.607101|0.500000| |3.217519|3.915448|5.158541|4.918972|3.705163|3.162426|3.517156|4.379000|4.129360|11.617902|8.000090|0.162182|6.591934|0.139008|7.606164|0.154002|12.460111|0.248019|36.858105| |3.596130|4.473873|5.802297|5.211950|3.943401|3.446848|3.778297|4.621803|4.457909|12.908565|7.183663|0.145877|5.876186|0.134297|6.895850|0.140158|8.826407|0.174306|17.581162|0.500000| |3.565854|4.401695|6.375110|6.357528|4.391710|3.573393|3.873997|4.833068|4.463457|14.631938|13.868637|0.269400|7.899070|0.159660|6.716506|0.140391|7.970007|0.202224|13.435563|0.257455|73.516695| |2.812344|3.220086|4.046672|4.241180|3.414475|2.878556|3.311054|4.236092|3.866728|8.023591|5.227059|0.122775|4.450416|0.100603|4.925243|0.113644|7.523604|0.193104|12.592312|0.248848|14.387584|36.858105| |3.099486|3.440350|4.333089|4.910193|4.041745|3.294776|3.782837|4.903748|4.329467|7.829030|4.726720|0.116151|3.777108|0.089326|3.916431|0.091549|5.101222|0.130830|8.070581|0.209181|12.141155|13.588330|73.516695| |2.426841|2.859097|3.328611|3.076217|2.553126|2.325743|2.713024|3.380251|3.298098|7.254520|4.543630|0.102619|5.061963|0.116361|7.860055|0.195620|13.631800|0.264447|7.851627|0.194910|9.316406|6.443869|8.083581|73.516695| |3.155025|4.048248|4.593936|3.691203|2.975134|2.816549|3.169270|3.801790|3.903052|11.578303|6.214438|0.129777|7.944868|0.208210|13.467966|0.257445|7.918629|0.159430|6.431212|0.198656|9.695666|4.362548|6.589040|12.040479|73.516695| |2.726606|3.361730|3.574281|2.957387|2.495812|2.424218|2.804468|3.369353|3.518270|8.165689|4.368264|0.099522|5.522038|0.158689|8.008569|0.218145|5.582247|0.124843|4.510483|0.135925|6.993866|3.444124|5.318634|9.962613|24.738586|36.858105| |2.541955|3.101595|3.284185|2.745792|2.333682|2.269479|2.646218|3.190261|3.329669|7.447679|4.138365|0.097401|5.584478|0.170052|7.432844|0.237147|4.954072|0.118398|3.944225|0.113271|6.451185|3.080660|4.770122|8.495270|16.691748|17.470036|0.500000| |2.871166|3.512166|3.488948|2.843156|2.468695|2.480347|2.889424|3.422731|3.690893|7.502029|3.706217|0.087218|4.239587|0.127309|5.166341|0.135705|4.081310|0.094546|3.699652|0.116561|5.909366|2.955246|4.805907|7.348273|14.249675|12.515333|0.246385|36.858105| |3.163978|3.950330|3.788394|2.996303|2.605822|2.661010|3.075330|3.599616|3.953500|8.135501|3.862580|0.092169|4.378881|0.139514|4.869990|0.126155|3.755747|0.088723|3.518471|0.110139|5.897198|2.797760|4.635092|6.414743|12.697350|8.908933|0.215992|17.597749|0.500000| |2.372493|2.775344|2.728808|2.313303|2.063349|2.085472|2.496024|2.985029|3.223195|5.616112|2.890919|0.070562|3.299668|0.098352|3.915520|0.110231|3.265409|0.079080|2.926881|0.088997|4.724171|2.461670|4.021395|6.106530|9.135445|7.642021|0.193489|12.393048|0.245405|36.858105| |2.258493|2.634405|2.593905|2.205951|1.970171|1.990078|2.390259|2.864728|3.090466|5.354129|2.804761|0.069476|3.281163|0.100180|3.783013|0.110213|3.080422|0.076289|2.728218|0.081010|4.512915|2.297968|3.744875|5.622876|8.353266|6.828353|0.204412|8.851048|0.218907|17.543560|0.500000| |2.094451|2.408105|2.428255|2.120173|1.895730|1.887871|2.280751|2.764176|2.926166|4.961842|2.647145|0.064692|3.013856|0.086069|3.719456|0.107618|3.282045|0.080138|2.864714|0.085748|4.493257|2.476942|3.982989|6.546011|8.183924|6.610074|0.164923|7.484293|0.152445|12.395003|0.246836|36.858105| |1.893416|2.144798|2.150059|1.899822|1.717706|1.716474|2.096779|2.551183|2.703051|4.327851|2.331255|0.057977|2.643903|0.075885|3.158097|0.092838|2.819890|0.070672|2.479756|0.073075|3.960423|2.186187|3.541126|5.557561|6.602725|4.993794|0.134845|5.494723|0.124050|8.861065|0.221848|17.520112|0.500000| |2.071451|2.404139|2.507458|2.206840|1.940087|1.893236|2.270873|2.773743|2.877193|5.260159|2.921931|0.070591|3.460657|0.096095|4.570694|0.140056|4.014221|0.097913|3.267231|0.094927|5.021100|2.793742|4.334917|8.352767|9.582623|8.054295|0.205698|6.585715|0.137660|7.577951|0.187333|12.508691|0.247059|36.858105| |1.994517|2.313690|2.413544|2.125191|1.868961|1.823743|2.191718|2.680152|2.779584|5.084459|2.870047|0.070274|3.504857|0.099237|4.498350|0.146257|3.790367|0.095426|3.051749|0.086661|4.840551|2.603173|4.041583|7.478503|8.898225|7.362193|0.228806|5.836750|0.131742|6.840151|0.198887|8.913659|0.219455|17.498706|0.500000| |2.372605|2.823070|3.021735|2.618015|2.245460|2.163282|2.546951|3.100971|3.192158|6.582521|3.663616|0.085185|4.414188|0.118794|6.531701|0.190644|5.551335|0.125797|4.297595|0.126852|6.319139|3.478845|5.256013|11.841270|15.113645|13.639512|0.260564|8.008023|0.160032|6.767002|0.161407|7.937406|0.159025|13.484996|0.259219|73.516695| |1.848786|2.103899|2.214414|2.005143|1.779569|1.722412|2.089491|2.580834|2.639524|4.542945|2.578175|0.063108|2.965834|0.079926|3.842253|0.117135|3.711492|0.093508|3.032217|0.086318|4.597726|2.725406|4.198760|8.239964|7.423601|5.231347|0.135487|4.450482|0.100064|4.882733|0.124038|7.412074|0.183685|12.535515|0.248721|14.438703|36.858105| |1.791617|2.038476|2.188461|2.008160|1.769756|1.689505|2.047338|2.547372|2.566608|4.521852|2.659578|0.065369|3.112068|0.081837|4.079908|0.130002|4.078921|0.106925|3.178193|0.086955|4.816678|2.890630|4.335477|9.252537|7.226847|4.746643|0.128484|3.782662|0.088761|3.879281|0.103187|5.039974|0.128716|7.938433|0.203739|12.226860|13.645315|73.516695| |2.103378|2.388485|2.400291|2.119240|1.911454|1.906825|2.315273|2.810552|2.972280|4.799472|2.531027|0.061761|2.766623|0.077361|3.392911|0.094334|3.170258|0.076739|2.866677|0.087654|4.405293|2.537295|4.133416|6.510621|7.472294|5.381554|0.126346|6.259760|0.130959|7.890035|0.159089|13.553987|0.258347|8.020069|0.160073|11.823150|6.651633|8.104063|73.516695| |2.338083|2.670473|2.542735|2.171531|1.980593|2.040733|2.475912|2.946686|3.242971|5.029984|2.539553|0.063063|2.777084|0.082672|3.147278|0.086615|2.731845|0.066997|2.555130|0.078398|4.178452|2.201997|3.691639|5.075249|7.092868|5.111078|0.130514|7.902766|0.194099|13.610611|0.262408|7.942606|0.195062|5.104203|0.129388|8.346559|3.848844|5.546523|12.357455|73.516695| |3.082727|3.729624|3.652049|2.994608|2.626256|2.657526|3.092575|3.647641|3.952584|7.517377|3.586825|0.084078|3.787519|0.108679|4.550937|0.113810|3.966081|0.090533|3.844686|0.128237|5.952322|3.130960|5.222152|7.341386|12.160176|7.843708|0.157923|13.635484|0.265776|7.911621|0.159329|6.218432|0.130276|5.348424|0.124768|11.733794|4.081516|6.139883|11.711360|12.415226|73.516695| |2.719814|3.297972|4.034232|3.662311|2.912427|2.603437|2.972175|3.689403|3.574302|9.475526|7.932392|0.206830|13.595382|0.256724|8.171666|0.216478|6.442418|0.198832|5.369250|0.125579|11.553637|4.087223|6.085898|8.042984|9.505692|4.281869|0.125895|3.361429|0.094887|2.798892|0.078748|2.641401|0.066017|3.075397|0.088591|6.621914|2.742421|5.308412|4.303623|4.237484|5.372268|73.516695| 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|4.936084|5.621582|8.884295|17.798843|8.941295|5.667920|5.669887|7.166528|6.046440|12.528151|7.198103|0.210241|4.562510|0.112688|3.863929|0.089222|4.082857|0.106650|5.677047|0.155269|14.345770|5.059240|10.621976|5.871258|6.532900|2.916552|0.075492|2.717091|0.077985|2.229901|0.059207|2.081741|0.051877|2.207266|0.059120|4.678944|2.032184|3.674987|3.695963|3.676895|5.040246|7.071006|0.107335|0.124157|0.500000| |5.638241|4.957383|5.656889|8.922548|17.786218|8.953523|9.794759|14.164151|8.836526|7.451087|3.863030|0.113829|2.953526|0.078289|2.630662|0.063983|2.708773|0.071541|3.381276|0.097356|7.045535|3.273380|7.039954|4.223363|4.673254|2.235806|0.058408|2.194390|0.063575|1.866660|0.049643|1.738926|0.044060|1.786863|0.047883|3.642788|1.661496|2.956539|3.127334|3.189884|4.137741|4.752448|0.124372|0.107652|0.215142|0.500000| 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