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0.6863 0.2511 0.4342 0.4044 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 6 6 6 6 6 7 6 6 6 6 6 6 9 6 6 8 6 7 6 8 6 7 6 8 6 6 6 6 6 6 6 6 7 1 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 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1.00783 4304.8020 45122.1306 45842.1385 0.99999 0.00312 -0.00438 -0.00312 1.00000 -0.00026 0.00438 0.00028 0.99999 1 0.02012 0.00192 0.00189 0.41924 0.04000 0.03937 14.14 23.20 26.85 45.54 60.06 65.79 73.55 106.51 110.10 133.02 159.47 160.42 183.45 209.08 219.53 248.84 250.14 264.81 322.96 330.54 363.50 388.80 397.34 400.18 428.54 437.02 455.90 477.96 494.18 530.27 547.02 561.49 592.19 642.95 651.51 679.57 706.59 734.37 736.52 767.57 781.90 810.56 827.72 849.31 863.46 888.19 923.87 925.78 978.82 1013.71 1017.65 1024.41 1070.94 1084.56 1101.55 1108.72 1128.64 1139.73 1179.09 1200.48 1220.29 1243.92 1291.20 1305.45 1311.55 1333.88 1379.99 1380.83 1385.94 1439.37 1471.66 1477.21 1529.29 1553.89 1569.45 1578.49 1587.63 1600.71 1603.47 1608.74 1621.34 1633.06 1661.52 1683.79 1694.93 1701.97 1708.84 1735.64 1752.25 1768.74 1818.41 1832.37 1853.17 1860.67 1871.48 1889.11 1892.10 1902.67 1911.32 1989.95 2009.81 2026.07 2063.06 2088.12 2104.10 2150.31 2163.75 2220.79 2239.99 2240.49 2249.18 2256.35 2261.92 2269.34 2298.23 2323.48 2326.45 2337.30 2343.70 2353.01 2361.03 2363.27 2364.51 2405.09 2428.75 2461.79 2531.42 2562.18 2589.94 2612.69 2616.84 2811.20 2864.54 2953.09 3747.37 4616.49 4623.94 4635.14 4691.40 4693.70 4714.26 4739.88 4742.14 4781.98 4794.14 4852.87 4862.17 4877.42 4879.84 4885.69 4900.72 4902.64 4918.68 4919.64 4928.54 5569.12 0.449856 0.477718 0.478662 0.386950 -1500.377785 -1500.349923 -1500.348979 -1500.440690 3.076002D-04 MUNgauss RevisionA2.0 retrievium 17-Dec-2020 DUDE Cc1cc(c(n1c2cccc(c2)F)C)C(=O)CN3C(=O)[C@@](NC3=O)(C)c4ccc(cc4)C#N C23448600 RHF 6-31G(d) (6D,10F) C1 444.159769 |X|Y|Z| 34.464459 38.344705 150.575345 58.381723 24 6 7 21 3 |36.858105| |12.730011|36.858105| |7.382646|14.142163|36.858105| |5.107916|8.451192|13.247452|36.858105| |5.177110|8.445465|8.431165|13.874688|36.858105| |7.534478|13.722722|8.643435|8.633240|13.976507|53.358707| |6.344794|7.642986|5.322408|5.309380|7.693177|18.183096|36.858105| |5.242927|5.693414|4.307514|4.298397|5.717562|10.649527|13.746365|36.858105| |4.107253|4.143256|3.312501|3.304941|4.150785|7.005710|7.952749|13.743902|36.858105| |3.756700|3.722499|3.014357|3.006698|3.725302|6.170394|6.861899|7.913204|13.759090|36.858105| 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|5.076672|5.638561|4.445888|4.440676|5.668958|9.802086|8.937601|17.736200|8.880238|5.629704|4.985511|5.643324|8.325729|5.131169|3.454523|5.697431|2.884912|3.331113|2.190672|3.819673|1.962509|2.785646|2.346806|4.424776|1.941827|1.715378|1.601943|1.444120|1.386517|1.457914|1.619766|1.259229|1.597797|0.125572|0.165396|0.113475|0.102515|0.500000| |3.543929|3.528971|2.923906|2.918261|3.534528|5.678802|5.654915|8.926979|17.730659|8.940650|5.688136|4.948786|9.617871|3.560066|2.449100|4.190095|2.125115|2.558304|1.740134|3.073503|1.593761|2.229732|1.815440|3.368127|1.601334|1.424248|1.338585|1.226121|1.188500|1.247065|1.365193|1.093435|1.399741|0.097336|0.112887|0.083140|0.071422|0.214216|0.500000| |3.161743|3.088567|2.579091|2.573032|3.089575|4.915146|4.948806|5.618855|8.842818|17.745727|8.962801|5.640694|16.719000|3.167418|2.189734|3.775437|1.915691|2.327872|1.624676|2.931264|1.483758|2.028885|1.624283|2.942999|1.504361|1.341227|1.251770|1.156786|1.136052|1.201604|1.308321|1.050981|1.350262|0.094041|0.094150|0.074903|0.063668|0.123445|0.213152|0.500000| |5.075586|5.614201|4.422946|4.410648|5.620680|9.731472|8.864683|5.625514|4.950261|5.633744|8.936909|17.747833|16.700553|5.091411|3.434044|5.667724|2.870235|3.311352|2.328454|4.361899|2.010572|2.668655|2.175755|3.817295|2.020628|1.786001|1.617218|1.475672|1.462445|1.584011|1.761430|1.331052|1.689863|0.165506|0.125946|0.113302|0.102107|0.123939|0.107495|0.124465|0.500000| |3.615083|4.682994|4.429392|5.759150|8.902434|9.222718|6.469208|6.067553|4.697338|4.069505|4.207827|5.076700|7.694221|17.552875|4.797198|8.914384|3.494481|4.133045|2.776449|4.829496|2.483444|3.459982|2.890356|5.272919|2.579543|2.082015|1.886034|1.666977|1.603764|1.718615|1.960286|1.431970|1.797236|0.094202|0.099199|0.086459|0.099395|0.169334|0.114145|0.094718|0.126917|0.500000| |3.611529|4.679597|4.431290|5.767728|8.902618|9.203209|6.433732|5.057940|4.176701|4.050912|4.683293|6.029283|8.922838|17.550264|4.808147|8.945782|3.499597|4.135946|2.900910|5.270481|2.533362|3.379183|2.765172|4.831344|2.666279|2.139793|1.901804|1.690949|1.654341|1.803664|2.064634|1.476822|1.852483|0.099027|0.094157|0.086392|0.099450|0.127189|0.098056|0.094505|0.167456|0.302364|0.500000| |3.286748|4.358859|4.629352|6.893593|8.988304|7.695516|4.736977|4.119991|3.372877|3.118596|3.375633|4.111700|6.591216|17.694434|6.696557|14.559956|4.363009|5.232560|3.575970|6.220147|3.127621|4.251676|3.553537|6.207662|3.336969|2.521928|2.218764|1.926389|1.855663|2.021707|2.365773|1.630081|2.024457|0.086056|0.086123|0.081778|0.105497|0.114614|0.083600|0.075125|0.113656|0.300666|0.300738|0.500000| |3.555321|4.475275|6.451009|6.769276|4.609183|5.389835|3.063769|2.663245|2.244627|2.122745|2.316537|2.781608|4.764727|3.703477|8.847311|11.083230|17.619608|12.607512|7.184567|12.822309|4.638927|6.093117|5.736983|8.819507|3.817787|3.831414|3.288909|2.782434|2.657120|2.921979|3.520060|2.254752|2.732457|0.089622|0.085840|0.102561|0.205015|0.075850|0.057103|0.052705|0.082109|0.088736|0.092996|0.108379|0.500000| |3.570444|4.496512|6.495530|6.794726|4.619840|5.406889|3.072040|2.787472|2.317979|2.126889|2.253175|2.669959|4.548364|3.706124|8.842034|11.041284|17.629959|12.615284|5.754028|8.788812|4.351628|6.614710|7.229478|13.012774|3.572243|3.525826|3.209584|2.679314|2.460963|2.595729|3.065101|2.103693|2.563402|0.086203|0.089875|0.103083|0.206938|0.082660|0.059878|0.052771|0.075709|0.092889|0.088910|0.108411|0.300990|0.500000| |1.957775|2.268297|2.649055|3.024761|2.641581|3.086639|1.974857|1.875196|1.664841|1.562651|1.622630|1.812667|3.389575|2.601340|3.897500|7.683335|4.329772|8.335888|5.906268|7.764239|8.861898|26.032573|9.421903|13.189821|7.042908|6.295285|6.105675|4.276277|3.508167|3.538700|4.385237|2.804631|3.288741|0.050592|0.051825|0.054503|0.074375|0.054699|0.044255|0.040080|0.051159|0.068002|0.065357|0.082237|0.102423|0.113652|0.500000| |1.920289|2.234934|2.559163|2.989804|2.701221|3.120962|2.019950|1.848015|1.661593|1.612836|1.726339|1.937485|3.694517|2.761347|3.784927|7.882799|3.832931|6.625731|6.852597|11.673092|8.767252|7.622776|4.554453|6.438907|17.621498|6.847976|4.725419|3.821275|3.811616|4.692563|6.768599|3.011289|3.503226|0.051344|0.049712|0.052676|0.070001|0.051864|0.043348|0.041439|0.056537|0.068792|0.073429|0.088895|0.101473|0.090089|0.141252|0.500000| |1.784501|2.059819|2.343838|2.715005|2.469752|2.874827|1.876093|1.755500|1.583317|1.518978|1.598011|1.774061|3.396891|2.540597|3.408911|7.101790|3.488351|6.170912|5.531490|8.312273|8.819819|9.390197|4.922732|7.100400|17.558898|6.832201|5.357508|4.126647|3.795686|4.219347|5.563297|3.000358|3.492014|0.047252|0.046895|0.049046|0.064358|0.049970|0.041798|0.039189|0.050840|0.065213|0.066272|0.081654|0.088608|0.086047|0.201044|0.301047|0.500000| |2.095743|2.496011|2.889351|3.536712|3.182557|3.547675|2.265847|2.089150|1.852232|1.767966|1.875284|2.120109|3.941976|3.321300|4.743619|10.993976|4.513031|7.970411|7.086900|10.360558|8.809190|9.671554|5.968148|8.367173|17.581188|5.482713|4.234244|3.324440|3.116550|3.522319|4.661914|2.532563|3.001521|0.055205|0.054657|0.056919|0.077504|0.059443|0.048389|0.045085|0.060931|0.082898|0.084999|0.111979|0.110373|0.105792|0.185311|0.301120|0.299361|0.500000| |1.740862|1.952911|2.258641|2.433029|2.126497|2.585188|1.673589|1.582900|1.424489|1.354761|1.413052|1.565540|2.994349|2.045062|2.956580|5.417473|3.495273|6.356530|4.965868|7.157687|6.937454|10.642664|5.484544|8.106000|4.931824|8.913624|17.773438|8.967877|5.662281|4.960013|5.649606|4.163895|4.625542|0.045460|0.045833|0.049446|0.065557|0.045666|0.037908|0.035026|0.044613|0.053387|0.052841|0.062290|0.090524|0.093392|0.207867|0.117118|0.141865|0.115418|0.500000| |1.483170|1.621940|1.831080|1.919367|1.715196|2.138092|1.410439|1.336536|1.221184|1.174662|1.225836|1.341667|2.631376|1.653660|2.221640|4.009400|2.554987|4.215173|3.371040|5.448964|4.071731|5.391313|3.277430|5.174303|3.376326|5.633169|8.916902|17.736718|8.918693|5.640876|4.956395|7.145998|7.472857|0.039258|0.039116|0.042356|0.053347|0.038192|0.032592|0.030640|0.038386|0.043388|0.043607|0.049409|0.069598|0.068722|0.107214|0.088742|0.097974|0.080478|0.216327|0.500000| |1.552564|1.707138|1.915218|2.028301|1.830887|2.273329|1.503232|1.388180|1.273593|1.251465|1.335451|1.469422|2.915688|1.779862|2.332851|4.250017|2.593503|4.131132|3.749288|7.069825|4.085426|4.429942|2.826398|4.298149|3.758994|5.630191|4.957093|5.643033|8.903839|17.738326|8.934932|7.136455|7.464931|0.042035|0.040188|0.043945|0.055026|0.038780|0.033508|0.032624|0.043064|0.045529|0.048299|0.053244|0.074796|0.065553|0.083057|0.116215|0.100791|0.087101|0.107673|0.124112|0.500000| |1.855038|2.105761|2.420583|2.665067|2.358389|2.833694|1.834311|1.669970|1.509051|1.476038|1.588295|1.779114|3.433882|2.298352|3.231932|6.054553|3.591467|6.069991|6.482010|13.040738|6.994544|6.271014|3.908496|5.585929|6.428221|8.888649|5.651083|4.959146|5.659931|8.983776|17.767224|4.163591|4.625422|0.049908|0.047558|0.051994|0.068692|0.046659|0.039356|0.038070|0.052457|0.057510|0.061873|0.070520|0.102820|0.085782|0.110974|0.223627|0.150827|0.137941|0.124088|0.107655|0.216639|0.500000| 1498.851843 -9664.174148 3787.216723 -198.909447 -4577.015029 3076.187340 -1500.827690 2.001318 40A8C00000000001 44F0BCE4D59CD64D 44727828A516FE20 420814E4D7FFFFFC 37E90B76BE106B80 43C8867DD5A58534