Version2.1 2020-12-29T13:02:35Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 10-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc(c4)Cl C39639333 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc(c4)Cl C01[X(C26H33Cl1N3O3)] 192 C1 565 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc(c1)Cl)N[C@H](c1ccc(cc1)C)C O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc(c1)Cl)N[C@H](c1ccc(cc1)C)C C[C@H](NC(=O)[C@@H]1CN(CC12CC[NH2+]CC2)C(=O)COc3cccc(Cl)c3)c4ccc(C)cc4 InChIKey=MYHKBBGNQALAGG-CVDCTZTESA-O InChI=1S/C26H32ClN3O3/c1-18-6-8-20(9-7-18)19(2)29-25(32)23-15-30(17-26(23)10-12-28-13-11-26)24(31)16-33-22-5-3-4-21(27)14-22/h3-9,14,19,23,28H,10-13,15-17H2,1-2H3,(H,29,32)/p+1/t19-,23-/m0/s1 InChI=1/C26H32ClN3O3/c1-18-6-8-20(9-7-18)19(2)29-25(32)23-15-30(17-26(23)10-12-28-13-11-26)24(31)16-33-22-5-3-4-21(27)14-22/h3-9,14,19,23,28H,10-13,15-17H2,1-2H3,(H,29,32)/p+1/t19-,23-/m0/s1/fC26H33ClN3O3/h28-29H/q+1 Cc1ccc(cc1)[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc(c4)Cl C01[X(C26H33Cl1N3O3)] 192 C01 565 O=C([C@@H]1CN(CC21CC[NH2+]CC2)C(=O)COc1cccc(c1)Cl)N[C@H](c1ccc(cc1)C)C O=C(N1C[C@H](C2(C1)CC[NH2]CC2)[C]([NH][C@H]([C]1[CH][CH][C]([CH][CH]1)C)C)=O)CO[C]1[CH][CH][CH][C]([CH]1)Cl C[C]1[CH][CH][C]([CH][CH]1)[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2]CC3)C(=O)CO[C]4[CH][CH][CH][C](Cl)[CH]4 InChIKey=CFNFVRYQUMETTM-CVDCTZTESA-N InChI=1S/C26H33ClN3O3/c1-18-6-8-20(9-7-18)19(2)29-25(32)23-15-30(17-26(23)10-12-28-13-11-26)24(31)16-33-22-5-3-4-21(27)14-22/h3-9,14,19,23H,10-13,15-17,28H2,1-2H3,(H,29,32)/t19-,23-/m0/s1 InChI=1/C26H33ClN3O3/c1-18-6-8-20(9-7-18)19(2)29-25(32)23-15-30(17-26(23)10-12-28-13-11-26)24(31)16-33-22-5-3-4-21(27)14-22/h3-9,14,19,23H,10-13,15-17,28H2,1-2H3,(H,29,32)/t19-,23-/m0/s1/f/h29H 3414.0118993250 -1851.0342902 1-A 25780.5872 125 440 565 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -104.87831 -20.66893 -20.63285 -20.61996 -15.86787 -15.69258 -15.69040 -11.45917 -11.45852 -11.45131 -11.44366 -11.39517 -11.39312 -11.38554 -11.38525 -11.38362 -11.37560 -11.37288 -11.37245 -11.36229 -11.36122 -11.31555 -11.31202 -11.31067 -11.30705 -11.30267 -11.30263 -11.30260 -11.29982 -11.29919 -11.29287 -11.28963 -11.28448 -10.61174 -8.08113 -8.07777 -8.07774 -1.51251 -1.50296 -1.50127 -1.48415 -1.37700 -1.34281 -1.26382 -1.24668 -1.23530 -1.21738 -1.17842 -1.17477 -1.14695 -1.12694 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1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 15528.7219 33367.6151 45530.2376 0.99986 0.01645 0.00054 -0.01645 0.99981 0.01003 -0.00037 -0.01003 0.99995 1 0.00558 0.00260 0.00190 0.11622 0.05409 0.03964 7.35 18.80 24.91 31.71 36.66 45.19 48.12 59.73 72.95 96.16 114.86 124.38 165.49 185.37 200.93 226.89 257.37 272.65 284.90 291.36 303.20 320.25 329.17 363.90 380.51 392.69 403.23 411.99 458.96 473.56 478.69 538.65 539.43 565.91 614.31 636.85 641.80 658.66 696.14 710.18 712.62 742.11 766.52 779.56 817.91 853.98 868.96 875.91 891.73 922.44 947.73 978.25 1014.47 1057.50 1081.97 1090.74 1100.80 1158.63 1175.92 1221.63 1238.71 1245.14 1257.74 1281.31 1293.66 1330.11 1336.77 1350.33 1370.03 1374.27 1381.17 1408.57 1425.84 1441.01 1461.08 1512.29 1536.32 1555.35 1558.90 1560.39 1566.70 1584.50 1595.33 1600.21 1605.23 1605.25 1606.30 1629.58 1635.97 1646.61 1649.70 1689.46 1690.72 1692.90 1725.42 1733.78 1743.97 1755.92 1769.43 1773.59 1791.09 1819.28 1847.45 1882.20 1889.77 1891.44 1892.03 1899.41 1909.30 1928.20 1934.83 1937.26 1977.96 2019.59 2036.33 2042.07 2079.08 2087.30 2087.65 2093.83 2103.21 2109.75 2125.11 2158.29 2166.94 2174.53 2195.76 2216.89 2227.87 2241.17 2246.21 2252.27 2257.32 2266.09 2276.94 2278.76 2287.90 2329.27 2333.11 2348.31 2350.28 2351.35 2355.67 2363.56 2371.26 2371.39 2388.27 2397.24 2417.63 2431.49 2437.27 2451.17 2547.82 2565.55 2593.50 2624.88 2628.88 2764.24 2844.32 4595.54 4603.91 4616.67 4621.30 4629.88 4634.07 4653.61 4660.92 4699.50 4704.07 4707.48 4709.18 4720.16 4725.43 4726.40 4732.24 4737.28 4742.73 4766.32 4773.84 4800.29 4812.85 4815.71 4829.25 4845.49 4857.55 4864.92 4900.00 4910.45 4922.05 5272.19 5364.81 5585.76 0.605181 0.635146 0.636090 0.536503 -1850.429109 -1850.399145 -1850.398200 -1850.497787 3.340164D-04 MUNgauss RevisionA2.0 retrievium 29-Dec-2020 DUDE Cc1ccc(cc1)[C@H](C)NC(=O)[C@@H]2CN(CC23CC[NH2+]CC3)C(=O)COc4cccc(c4)Cl C39639333 RHF 6-31G(d) (6D,10F) C1 470.221045 |X|Y|Z| 130.450512 87.462633 33.365474 72.475054 28 6 7 8 24 3 1 |36.858105| |12.611572|36.858105| |7.538528|13.730144|36.858105| |5.005359|7.885589|13.738962|36.858105| |4.402194|6.762331|7.894373|13.740865|36.858105| |5.011533|7.884295|6.914876|7.995442|13.679056|36.858105| |7.545164|13.684033|8.002157|6.915737|7.891340|13.781263|36.858105| |3.259194|4.394817|5.009740|7.559603|12.552104|7.495445|4.995415|36.858105| |3.040054|3.982808|4.818436|7.416490|8.963683|5.592651|4.196880|17.621898|0.500000| |2.880922|3.698592|3.962634|5.230717|7.473764|6.107488|4.306736|12.455921|0.248624|36.858105| |2.940616|3.803336|4.124694|5.522679|7.824071|6.177911|4.382728|12.928579|0.256754|7.700365|53.358707| |2.465662|3.041684|3.319223|4.234058|5.196192|4.307937|3.357963|7.719953|0.204246|5.922068|19.355433|36.858105| |2.260998|2.747011|3.049699|3.882845|4.524578|3.691207|2.956598|6.778356|0.207304|5.786418|11.557653|15.789429|73.516695| |2.251425|2.688488|2.847069|3.405240|3.984443|3.592299|2.956874|4.977440|0.131001|4.153678|10.668939|12.487059|14.236376|36.858105| |2.408710|2.880691|2.979679|3.491467|4.137408|3.898572|3.224790|4.823898|0.121264|3.971624|10.449814|8.865565|10.441441|17.541100|0.500000| |2.089715|2.441993|2.632373|3.083504|3.365549|2.998425|2.581470|3.974519|0.112139|3.310814|7.316307|7.478608|11.276512|12.412343|0.247996|36.858105| |1.851865|2.113971|2.226057|2.525385|2.747442|2.548296|2.243731|3.145212|0.087024|2.771528|5.509701|5.157221|8.202474|8.156346|0.193749|13.069367|53.358707| |1.810734|2.065106|2.131368|2.407171|2.691974|2.566246|2.241333|3.101488|0.083090|2.841070|5.485826|5.020958|7.828803|8.066837|0.202260|7.873128|17.897237|36.858105| |1.949057|2.270159|2.355211|2.734725|3.170097|2.978020|2.507448|3.873918|0.101914|3.601866|7.229231|7.269057|10.901381|12.249317|0.248549|7.844996|11.051903|12.370737|36.858105| |1.971037|2.290184|2.311548|2.646950|3.155161|3.109887|2.602920|3.777450|0.094728|3.728943|6.835273|5.835883|8.703538|7.466244|0.200609|5.012953|6.986086|7.410609|12.394017|36.858105| |1.718731|1.954163|1.961846|2.201762|2.555376|2.543334|2.193252|2.976414|0.076465|3.052516|4.943554|4.106328|6.709012|4.852038|0.129295|3.839077|5.709493|5.975732|7.454710|12.498377|36.858105| |1.609638|1.827527|1.861596|2.104158|2.410726|2.341778|2.021170|2.865778|0.075621|3.009500|4.586420|3.936510|6.939069|4.352273|0.108654|3.620965|5.285943|5.085793|6.463117|7.695389|12.661775|53.358707| |1.491600|1.675177|1.698911|1.897516|2.147981|2.103383|1.842742|2.500928|0.066372|2.639151|3.899254|3.257795|5.787934|3.558597|0.091005|3.088609|4.566929|4.258308|4.910521|5.677967|9.171176|25.683908|0.500000| |1.660210|1.896753|1.934958|2.204203|2.552525|2.471052|2.108999|3.089327|0.081088|3.367164|4.844988|4.107594|7.403586|4.234092|0.105185|3.443777|4.776378|4.350252|5.807150|7.060398|9.200572|25.666747|0.328168|0.500000| |1.586865|1.803495|1.868627|2.127441|2.393592|2.264134|1.960359|2.873962|0.078205|2.912237|4.637361|4.228564|7.778090|4.825137|0.113137|4.290922|6.454371|6.040808|7.449511|6.492795|7.596234|17.187193|0.254276|0.255517|36.858105| |1.778815|2.057326|2.163075|2.520729|2.864886|2.636349|2.236378|3.575077|0.098125|3.483030|6.086957|6.202707|11.542600|7.358222|0.152039|6.162099|8.489183|7.514275|12.321574|7.588796|6.485943|10.464107|0.157620|0.196257|12.503294|36.858105| |1.688593|1.891930|1.989697|2.211057|2.344394|2.191078|1.976741|2.607162|0.073013|2.326887|4.328685|3.825013|6.369506|5.180522|0.132621|7.514202|19.007902|7.842680|5.258218|3.857073|3.423209|4.418486|0.081217|0.081398|3.931793|4.626973|36.858105| |1.555550|1.723717|1.791376|1.965958|2.088256|1.984918|1.807055|2.298935|0.063785|2.100122|3.747244|3.221594|5.410068|4.208972|0.111134|5.283118|11.621002|7.038285|4.614422|3.620004|3.402724|4.374555|0.082421|0.079013|3.841536|4.156986|15.958021|73.516695| |1.695844|1.890322|2.018735|2.232723|2.299807|2.116853|1.933474|2.518451|0.072193|2.210946|4.054638|3.507040|5.983417|4.350990|0.112131|6.533393|10.634769|5.023416|4.024417|3.099790|2.749531|3.627614|0.067458|0.068897|3.163776|3.730728|12.516847|14.127304|36.858105| |1.525938|1.674763|1.775725|1.932112|1.973797|1.838921|1.703833|2.130663|0.060953|1.908791|3.335754|2.805507|4.862773|3.339981|0.087887|4.457620|7.222480|3.984492|3.234696|2.620447|2.415789|3.217549|0.061180|0.060977|2.772216|3.092299|8.094994|12.854102|13.795671|73.516695| |1.478900|1.608832|1.715146|1.848445|1.855071|1.723398|1.614983|1.975523|0.057022|1.768547|3.019730|2.487978|4.359733|2.837068|0.075280|3.654210|5.425882|3.144784|2.693544|2.244204|2.075710|2.783967|0.053316|0.053530|2.357045|2.611382|5.230060|8.501345|8.050196|25.006605|36.858105| |1.342113|1.444739|1.527823|1.629640|1.635104|1.534962|1.449914|1.728888|0.049632|1.571267|2.609473|2.120479|3.729655|2.386705|0.063922|2.927010|4.385513|2.692171|2.322038|1.987225|1.877783|2.527371|0.049074|0.048550|2.114363|2.273140|4.092016|7.215149|5.285373|14.581979|13.686328|36.858105| |1.285671|1.372945|1.454639|1.538789|1.527309|1.433908|1.365904|1.599634|0.046099|1.457208|2.375525|1.903951|3.366813|2.092533|0.056301|2.507981|3.628299|2.275444|2.018237|1.756120|1.661957|2.244454|0.043753|0.043527|1.854257|1.986954|3.205190|5.591497|4.006189|9.430575|7.964317|13.841445|36.858105| |1.337063|1.426190|1.523908|1.608586|1.576682|1.469517|1.404957|1.641710|0.047697|1.484071|2.414583|1.922908|3.412175|2.077450|0.055873|2.492811|3.478190|2.166477|1.962069|1.708124|1.598935|2.161205|0.041926|0.042292|1.778362|1.931640|2.975557|5.016907|3.795972|8.191711|6.845820|7.901306|13.686814|36.858105| |1.470632|1.581752|1.707476|1.815745|1.769612|1.631281|1.552425|1.847212|0.054095|1.646167|2.727683|2.184182|3.874058|2.355675|0.063019|2.899922|3.940378|2.386212|2.173425|1.864829|1.717780|2.317654|0.044531|0.045500|1.918017|2.128737|3.346859|5.412659|4.531301|9.261931|7.987667|6.917533|8.023721|13.856211|36.858105| |1.561403|1.699950|1.835993|1.978271|1.951029|1.790845|1.684451|2.062851|0.060323|1.822226|3.112641|2.541559|4.477942|2.813834|0.074612|3.632367|4.993305|2.889232|2.575887|2.154515|1.963133|2.638079|0.050253|0.051437|2.214793|2.500142|4.415222|6.851377|6.762625|14.005566|13.774947|7.911269|6.875762|7.876548|13.705294|36.858105| |1.536148|1.644892|1.798322|1.899123|1.810942|1.654994|1.587991|1.866475|0.055265|1.652284|2.696837|2.122576|3.785809|2.215745|0.059461|2.662792|3.460970|2.131534|2.004871|1.741856|1.592835|2.152406|0.041280|0.042781|1.760229|1.967392|2.784867|4.462290|3.581073|6.624317|4.787177|4.237054|4.778241|7.050863|10.933958|7.069738|448.794386| |17.539402|8.858230|6.142501|4.401310|3.961692|4.496174|6.392875|3.023576|0.078666|2.775180|3.656165|2.275790|3.762772|2.068050|0.060812|1.915134|2.327448|1.683235|1.818563|1.851911|1.633195|2.096255|0.039824|0.044329|1.511164|1.679344|1.563523|2.575147|1.565546|2.519515|1.374994|1.254773|1.204883|1.250969|1.368633|1.447035|11.471000|0.500000| |17.568886|8.837455|5.688050|4.214611|3.941370|4.674190|6.994286|3.010778|0.077101|2.685237|3.831963|2.374542|3.832028|2.215770|0.066752|2.052130|2.504923|1.811854|1.932587|1.972104|1.724176|2.175430|0.041236|0.045558|1.566922|1.745816|1.682364|2.770464|1.679114|2.694120|1.464431|1.333105|1.274690|1.319519|1.445185|1.536245|12.023135|0.302204|0.500000| |17.584006|8.838505|7.150770|4.716087|3.940489|4.181046|5.603170|3.012189|0.080253|2.633370|3.732586|2.346905|3.860316|2.157009|0.063666|2.043730|2.463790|1.748474|1.862914|1.856777|1.625423|2.083703|0.039479|0.043677|1.524022|1.709596|1.666075|2.723303|1.694351|2.720636|1.496044|1.358096|1.308544|1.369935|1.510071|1.592420|12.802622|0.302093|0.301654|0.500000| |6.981414|8.921154|17.709820|8.945256|5.637928|4.973238|5.668160|4.097505|0.114909|3.348878|4.735860|2.934072|4.898152|2.562536|0.073708|2.438529|2.829614|1.969734|2.143793|2.081136|1.790624|2.331313|0.043686|0.049237|1.733443|1.992811|1.887270|3.026506|1.942966|3.065684|1.685624|1.506452|1.446584|1.527473|1.712678|1.821175|14.702147|0.162656|0.144847|0.216613|0.500000| |4.091359|5.633651|8.944064|17.703480|8.917278|5.663465|4.973206|7.018827|0.229098|4.909025|7.082903|4.276521|7.297504|3.389699|0.093509|3.172186|3.487946|2.396194|2.714077|2.558051|2.142731|2.833793|0.052168|0.060526|2.142772|2.558331|2.257027|3.540891|2.317643|3.557855|1.928591|1.691600|1.602366|1.687953|1.920474|2.088888|16.320504|0.102590|0.097364|0.112388|0.217181|0.500000| |4.099672|5.635151|4.971949|5.659039|8.871354|17.690639|8.974773|6.913663|0.139795|6.443692|8.555360|4.405703|6.615207|3.734594|0.113877|3.006754|3.541189|2.696705|3.184564|3.476733|2.821393|3.478031|0.063506|0.075429|2.412127|2.784491|2.216337|3.599785|2.098250|3.244794|1.694323|1.514504|1.407285|1.430195|1.578072|1.739263|12.696319|0.105506|0.111103|0.096444|0.107836|0.124041|0.500000| |7.001673|8.907871|5.670125|4.972994|5.632283|8.953699|17.701562|4.080861|0.096404|3.732733|5.119012|2.980324|4.681816|2.707845|0.082732|2.365964|2.863420|2.130562|2.358077|2.497285|2.135705|2.654852|0.049760|0.056359|1.869075|2.097069|1.866771|3.068323|1.811613|2.863543|1.525031|1.379469|1.300166|1.330615|1.458938|1.578168|11.907112|0.174167|0.207056|0.141822|0.124308|0.107846|0.217877|0.500000| |2.941862|3.748161|4.067706|5.273674|6.844325|5.626563|4.222700|8.837352|0.213892|17.577031|7.606199|4.569985|8.265486|3.403300|0.090961|2.853696|3.299857|2.456282|3.004663|3.082290|2.620337|3.560087|0.065007|0.080784|2.545182|2.963285|2.082720|3.364175|2.008780|3.122891|1.647055|1.473192|1.378176|1.410380|1.559744|1.707075|12.699574|0.080419|0.074779|0.074719|0.096542|0.139262|0.155464|0.101396|0.500000| |2.487303|3.082220|3.315102|4.240561|5.479249|4.609246|3.483776|8.833786|0.217084|17.581360|9.525343|6.350949|12.243301|4.361414|0.110402|3.459991|3.961238|3.007929|3.929050|4.013606|3.317994|4.624913|0.081780|0.108421|3.311366|4.004687|2.427237|3.896238|2.285784|3.504191|1.815202|1.611922|1.488606|1.509630|1.672192|1.859025|13.370671|0.066700|0.065022|0.064197|0.080479|0.116380|0.135971|0.086194|0.301137|0.500000| |2.905728|3.694084|3.732201|4.628723|6.714933|6.576631|4.553734|8.761662|0.173921|17.563331|9.417062|5.253841|8.592875|3.989364|0.110085|3.118097|3.652817|2.826425|3.573110|3.930251|3.220834|4.201777|0.075430|0.096270|2.879019|3.353464|2.255151|3.662306|2.112184|3.261953|1.692812|1.513286|1.401241|1.418631|1.562881|1.728349|12.505088|0.078095|0.076643|0.072460|0.086997|0.115511|0.221838|0.113518|0.301352|0.300180|0.500000| |3.156436|4.103431|4.278040|5.439757|7.655195|6.849422|4.877972|8.996392|0.187154|6.041723|26.070037|9.441248|10.884671|7.492000|0.245522|5.220771|5.512218|4.065892|5.079768|4.981915|3.576122|4.335513|0.076018|0.091511|3.171570|4.030763|3.199667|4.949423|2.980783|4.366815|2.220066|1.921433|1.747393|1.772451|1.998188|2.280476|15.808584|0.078631|0.085535|0.081074|0.098931|0.135214|0.196157|0.116982|0.130542|0.148331|0.166738|0.500000| |2.007119|2.342075|2.569665|3.042610|3.258422|2.832552|2.441575|3.938572|0.116554|3.317239|6.813196|7.193697|12.794630|8.784436|0.175417|17.587719|12.246238|6.113390|6.531422|4.360573|3.504631|4.762124|0.083472|0.094004|4.296536|6.274993|6.476473|8.392007|6.293795|7.828405|3.707499|2.954886|2.552722|2.564300|3.012507|3.769254|22.419568|0.051481|0.054162|0.054832|0.066831|0.089448|0.078078|0.061786|0.080420|0.098498|0.084507|0.127419|0.500000| |2.230938|2.605633|2.829192|3.280858|3.484955|3.096741|2.711596|3.919918|0.110970|3.156541|7.045992|6.360927|9.431986|8.769173|0.225183|17.584363|12.236415|5.959915|5.694264|4.178382|3.273297|4.143861|0.073776|0.081283|3.459715|4.583921|6.646094|8.485818|6.686381|8.039012|3.825658|3.014523|2.605776|2.633141|3.124373|3.942553|23.328169|0.056102|0.060934|0.061139|0.073202|0.093804|0.084347|0.068598|0.076690|0.088765|0.082659|0.146933|0.301259|0.500000| |1.643776|1.852650|1.908042|2.133922|2.359706|2.260183|1.998188|2.698472|0.072999|2.537886|4.562689|4.079588|6.735450|5.709275|0.143775|5.829812|12.487266|17.647106|8.578431|6.187534|5.978345|7.346238|0.130117|0.122165|6.791775|7.084921|7.378733|13.878068|4.695267|7.047822|3.104261|2.719260|2.282466|2.138117|2.315295|2.780735|16.396903|0.042765|0.045693|0.044203|0.049385|0.059279|0.065952|0.053133|0.061885|0.075298|0.070209|0.092701|0.140626|0.129173|0.500000| |1.851036|2.098500|2.131627|2.371355|2.659527|2.600577|2.295499|2.972245|0.078134|2.716692|5.244951|4.472420|6.763680|6.865902|0.205089|6.348561|12.336599|17.512100|8.739840|7.121512|5.758972|6.119613|0.107800|0.108253|4.805044|5.504236|6.583854|11.257183|4.488057|6.543016|2.955659|2.567474|2.185425|2.078509|2.272610|2.718809|16.360496|0.047614|0.052004|0.049480|0.054548|0.064571|0.076490|0.061297|0.065478|0.078093|0.076564|0.112924|0.135782|0.150879|0.303579|0.500000| |2.056269|2.379506|2.360597|2.659551|3.173143|3.229139|2.734271|3.629518|0.089584|3.492799|6.592088|5.189794|7.472503|6.798273|0.216341|4.728783|6.665472|6.907071|8.770406|17.569875|8.993968|7.629598|0.127075|0.143936|4.874199|5.501193|3.762886|6.335731|3.037135|4.585514|2.215208|1.966886|1.740551|1.692482|1.844664|2.126263|13.837359|0.053312|0.057848|0.053586|0.058795|0.070263|0.101291|0.073800|0.081050|0.099970|0.104400|0.143664|0.110261|0.115427|0.156029|0.218354|0.500000| |2.090244|2.463927|2.485933|2.891326|3.557697|3.506211|2.847120|4.422832|0.107492|4.583971|7.975239|6.504970|9.687403|6.903156|0.182620|4.537675|5.844037|5.453607|8.808084|17.516644|8.899016|9.407621|0.144449|0.206598|5.668297|6.777757|3.317462|5.468737|2.794940|4.223814|2.076277|1.842705|1.648459|1.619584|1.772425|2.026427|13.500161|0.054823|0.057686|0.054216|0.061459|0.077001|0.111684|0.075409|0.101585|0.139522|0.137824|0.154763|0.114119|0.107676|0.130404|0.144502|0.304005|0.500000| |1.626227|1.828930|1.834846|2.035664|2.319686|2.311420|2.030309|2.642919|0.068779|2.649777|4.359069|3.615258|5.922329|4.438749|0.120448|3.748199|5.946777|6.509032|6.673512|8.741303|17.622500|12.435594|0.223954|0.181043|6.970386|5.724062|3.676931|6.768460|2.869255|4.539930|2.166959|1.972850|1.731134|1.647333|1.757769|2.015700|12.917372|0.042829|0.045525|0.042980|0.046893|0.055226|0.070221|0.055139|0.064230|0.078837|0.076846|0.089094|0.094009|0.089464|0.198047|0.181064|0.213398|0.173073|0.500000| |1.704362|1.927221|1.910019|2.122453|2.474133|2.516864|2.183342|2.831135|0.071867|2.978593|4.564934|3.606475|5.905310|4.035920|0.111394|3.233883|4.678266|4.559889|5.443814|8.760334|17.626311|12.358623|0.223151|0.223509|5.575440|4.878780|2.894021|5.138802|2.396367|3.798178|1.865577|1.704353|1.524161|1.471055|1.572537|1.775873|11.803393|0.045256|0.047692|0.044498|0.048316|0.056827|0.078737|0.059809|0.071653|0.088785|0.089600|0.092683|0.082740|0.079109|0.125705|0.128000|0.212433|0.215766|0.301196|0.500000| |1.511344|1.701401|1.755607|1.973789|2.193379|2.092732|1.838814|2.566515|0.069941|2.553599|4.136082|3.688905|6.607693|4.402021|0.106692|4.150910|6.773765|6.552123|6.633762|5.712147|6.956710|12.435643|0.224500|0.181224|17.642119|8.692383|4.316317|7.895335|3.342214|5.299726|2.489668|2.250354|1.949956|1.843870|1.971907|2.287904|14.292079|0.039899|0.041672|0.040480|0.045499|0.055156|0.061600|0.048976|0.062726|0.078649|0.070493|0.080533|0.113037|0.094106|0.238442|0.144270|0.128105|0.131697|0.210083|0.143325|0.500000| |1.504910|1.702886|1.773327|2.016049|2.243460|2.108109|1.835947|2.691209|0.074415|2.773795|4.182594|3.751871|7.233552|4.013454|0.094909|3.701554|5.377509|4.605948|5.444925|4.888261|5.581533|12.361249|0.222856|0.224394|17.628362|8.789914|3.428679|5.964791|2.883926|4.582860|2.232732|2.022068|1.790372|1.721859|1.848566|2.110911|13.697209|0.040040|0.041085|0.040260|0.045980|0.056878|0.061918|0.048568|0.068515|0.088684|0.075275|0.078567|0.107177|0.084953|0.141737|0.105655|0.107600|0.127744|0.143420|0.126462|0.301576|0.500000| |1.850705|2.162595|2.291151|2.716460|3.129022|2.828854|2.358923|4.080331|0.112756|4.112837|6.774756|7.048487|14.762152|6.803363|0.141728|5.413111|6.717249|5.499044|8.762633|6.746242|5.647850|9.373422|0.144132|0.205847|8.900745|17.617977|3.813497|6.070504|3.273477|4.875937|2.383161|2.084241|1.851950|1.823342|2.014754|2.332181|15.253375|0.048760|0.050038|0.049216|0.058316|0.076960|0.083124|0.060935|0.095665|0.138570|0.107461|0.118304|0.160131|0.117239|0.141213|0.122794|0.138226|0.196476|0.131672|0.127078|0.172779|0.217027|0.500000| |1.722062|1.980487|2.107435|2.449820|2.710703|2.458697|2.114571|3.333627|0.094611|3.160787|5.537181|5.646085|11.076119|6.662254|0.137471|6.803128|9.479580|7.066215|8.740446|5.506457|4.874327|7.629431|0.127077|0.144086|9.009610|17.603241|5.318235|8.202029|4.341319|6.293802|2.953405|2.532115|2.191403|2.128013|2.362970|2.816977|17.338856|0.045079|0.046791|0.046412|0.054558|0.070250|0.070646|0.054819|0.076349|0.099611|0.082870|0.102198|0.214266|0.136729|0.191837|0.140860|0.122919|0.138748|0.128468|0.107520|0.212629|0.212943|0.306423|0.500000| |1.713291|1.923093|2.082707|2.334762|2.391153|2.159703|1.957172|2.663587|0.077974|2.330033|4.242921|3.759845|6.655933|4.470860|0.110137|6.929495|9.720205|4.687715|4.051905|3.071213|2.711124|3.672674|0.067912|0.070659|3.264737|3.955928|8.878409|10.840027|17.527220|16.565616|7.060263|4.770029|3.803610|3.742645|4.598859|6.791839|30.238952|0.044057|0.046692|0.047620|0.055822|0.068418|0.059119|0.050510|0.058916|0.067559|0.060901|0.084485|0.214431|0.188974|0.121644|0.112260|0.081651|0.078441|0.077012|0.065595|0.093513|0.084166|0.098128|0.133278|0.500000| |1.822222|2.031466|2.172259|2.387501|2.436983|2.245068|2.065181|2.616688|0.074705|2.251598|4.229473|3.558512|5.897122|4.395284|0.118256|6.539446|9.464345|4.647731|3.829805|3.024985|2.628396|3.397006|0.063043|0.065197|2.870370|3.408612|8.925702|11.101695|17.515758|16.555417|7.116305|4.809575|3.832699|3.768564|4.627082|6.828959|30.341056|0.046319|0.050245|0.050794|0.058158|0.068598|0.061255|0.053590|0.056858|0.063643|0.059848|0.088162|0.164331|0.215889|0.115518|0.121669|0.084309|0.076504|0.075513|0.064435|0.082824|0.072466|0.084998|0.106005|0.301321|0.500000| |1.289779|1.386892|1.456069|1.552103|1.570786|1.485439|1.401477|1.665021|0.047455|1.526915|2.522564|2.051629|3.599683|2.331097|0.062590|2.813204|4.349763|2.734742|2.321786|2.000299|1.917062|2.578123|0.050407|0.049130|2.155747|2.274845|4.119685|7.716333|4.901609|13.510369|8.954188|17.748595|8.883156|5.616253|4.977778|5.653401|27.460559|0.033580|0.035707|0.036088|0.039701|0.044474|0.040995|0.037223|0.039686|0.043629|0.041088|0.051681|0.078022|0.079032|0.078349|0.072764|0.055034|0.051126|0.056576|0.048301|0.064662|0.057167|0.057410|0.070021|0.120102|0.120997|0.500000| |1.202207|1.276796|1.345701|1.416500|1.407993|1.329905|1.271508|1.470287|0.042212|1.350704|2.171714|1.729917|3.061590|1.892168|0.051108|2.221690|3.227718|2.072107|1.845566|1.626983|1.555836|2.104122|0.041308|0.040805|1.725430|1.823268|2.811207|5.018124|3.345470|7.620200|5.660676|8.973448|17.727383|8.923668|5.689448|4.954217|31.622737|0.031409|0.033173|0.033963|0.037197|0.040822|0.036352|0.033770|0.035596|0.038322|0.036215|0.044407|0.062578|0.063594|0.058231|0.055620|0.044848|0.042480|0.045125|0.039857|0.050529|0.046474|0.047314|0.055394|0.088334|0.088951|0.214229|0.500000| |1.280760|1.356871|1.448669|1.518646|1.480348|1.383039|1.330306|1.531529|0.044509|1.390964|2.228480|1.757938|3.127321|1.875292|0.050616|2.206793|3.049443|1.933356|1.773227|1.562543|1.468425|1.988123|0.038712|0.039082|1.622147|1.751224|2.550301|4.330534|3.138099|6.504482|4.941326|5.627087|8.850343|17.761527|8.938448|5.621890|53.730779|0.033385|0.035083|0.036572|0.040559|0.044275|0.037317|0.035060|0.036942|0.039205|0.036956|0.045426|0.063082|0.064631|0.053025|0.051770|0.043048|0.041409|0.041886|0.037774|0.046510|0.043848|0.046289|0.053159|0.086765|0.087294|0.123482|0.213937|0.500000| 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