Version2.0 2020-07-19T20:52:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 21-May-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc2=C[C@H](C(=O)[NH+]=c12)[C@@H]([C@@H]3N=NNN3C4CCCC4)[NH+](Cc5ccco5)C[C@@H]6CCCO6 C39710921 RHF 6-31G(d) (6D,7F) Cc1cccc2=C[C@H](C(=O)[NH+]=c12)[C@@H]([C@@H]3N=NNN3C4CCCC4)[NH+](Cc5ccco5)C[C@@H]6CCCO6 C01[X(C27H36N6O3)] 210 C1 612 O=C1[NH+]=c2c(=C[C@H]1[C@@H]([C@@H]1N=NNN1C1CCCC1)[NH+](Cc1ccco1)C[C@@H]1CCCO1)cccc2C O=C1[NH+]=c2c(=C[C@H]1[C@@H]([C@@H]1N=NNN1C1CCCC1)[NH+](Cc1ccco1)C[C@@H]1CCCO1)cccc2C CC1=CC=CC2=C[C@@H]([C@@H]([C@@H]3N=NNN3C4CCCC4)[NH+](C[C@@H]5CCCO5)Cc6occc6)C(=O)[NH+]=C12 InChIKey=IWRKNEBTTTZTMO-NLJWQWLVSA-P InChI=1S/C27H34N6O3/c1-18-7-4-8-19-15-23(27(34)28-24(18)19)25(26-29-30-31-33(26)20-9-2-3-10-20)32(16-21-11-5-13-35-21)17-22-12-6-14-36-22/h4-5,7-8,11,13,15,20,22-23,25-26H,2-3,6,9-10,12,14,16-17H2,1H3,(H,29,31)/p+2/t22-,23-,25-,26+/m0/s1 InChI=1/C27H34N6O3/c1-18-7-4-8-19-15-23(27(34)28-24(18)19)25(26-29-30-31-33(26)20-9-2-3-10-20)32(16-21-11-5-13-35-21)17-22-12-6-14-36-22/h4-5,7-8,11,13,15,20,22-23,25-26H,2-3,6,9-10,12,14,16-17H2,1H3,(H,29,31)/p+2/t22-,23-,25-,26+/m0/s1/fC27H36N6O3/h28,31-32H/q+2 Cc1cccc2=C[C@H](C(=O)[NH+]=c12)[C@@H]([C@@H]3N=NNN3C4CCCC4)[NH+](Cc5ccco5)C[C@@H]6CCCO6 C01[X(C27H36N6O3)] 210 C01 612 O=C1[NH+]=c2c(=C[C@H]1[C@@H]([C@@H]1N=NNN1C1CCCC1)[NH+](Cc1ccco1)C[C@@H]1CCCO1)cccc2C O=C1N[C]2[C]([CH][C@H]1[C@@H]([C@@H]1N=NN[N@]1C1CCCC1)[NH](CC1=[CH][CH]=CO1)C[C@@H]1CCCO1)[CH]=[CH][CH][C]2C C[C]1[CH]C=C[C]2[CH][C@@H]([C@@H]([C@@H]3N=NNN3C4CCCC4)[NH](C[C@@H]5CCCO5)Cc6occc6)C(=O)N[C]12 InChIKey=IZMOLBVYUJKZQG-NLJWQWLVSA-N InChI=1S/C27H36N6O3/c1-18-7-4-8-19-15-23(27(34)28-24(18)19)25(26-29-30-31-33(26)20-9-2-3-10-20)32(16-21-11-5-13-35-21)17-22-12-6-14-36-22/h4-5,7-8,11,13,15,20,22-23,25-26,32H,2-3,6,9-10,12,14,16-17H2,1H3,(H,28,34)(H,29,31)/t22-,23-,25-,26+/m0/s1 InChI=1/C27H36N6O3/c1-18-7-4-8-19-15-23(27(34)28-24(18)19)25(26-29-30-31-33(26)20-9-2-3-10-20)32(16-21-11-5-13-35-21)17-22-12-6-14-36-22/h4-5,7-8,11,13,15,20,22-23,25-26,32H,2-3,6,9-10,12,14,16-17H2,1H3,(H,28,34)(H,29,31)/t22-,23-,25-,26+/m0/s1/f/h28,31H 4231.3299249749 -1594.0519468 1-A 17464.5093 131 481 612 |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|A|A|A|A|A|A| -20.82078 -20.80233 -20.76689 -15.92051 -15.89264 -15.86868 -15.85758 -15.83732 -15.83464 -11.62686 -11.57800 -11.57526 -11.55342 -11.53741 -11.53328 -11.52176 -11.50786 -11.50348 -11.49907 -11.49872 -11.49007 -11.48438 -11.48217 -11.46863 -11.46834 -11.46473 -11.45619 -11.43635 -11.42737 -11.41469 -11.41088 -11.40742 -11.40223 -11.39854 -11.39024 -11.38901 -1.69820 -1.67573 -1.66302 -1.59539 -1.55348 -1.54419 -1.49940 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887.5264 900.7910 907.6708 914.8829 928.3874 937.1661 948.3924 958.5586 961.4496 969.6572 987.2963 992.0006 996.6212 1014.5221 1018.7125 1032.9834 1034.8248 1037.1540 1045.2140 1053.4788 1060.5442 1065.8540 1073.8398 1074.8759 1093.2645 1096.2914 1098.5487 1108.3408 1109.9080 1120.5709 1127.2094 1131.6434 1136.8629 1160.3749 1167.3703 1172.4206 1186.4070 1192.7208 1199.9554 1209.9597 1212.8587 1225.5920 1241.0880 1249.9381 1254.4680 1270.0106 1278.2391 1281.1240 1305.1106 1327.6961 1328.1916 1336.3730 1347.7543 1353.2958 1357.3893 1361.6130 1364.6400 1367.8442 1385.4825 1396.6308 1405.6351 1420.1767 1422.4634 1429.7038 1439.3242 1445.5686 1452.9529 1456.3572 1461.9036 1469.6853 1474.5933 1477.6132 1490.4911 1493.5631 1495.4510 1505.2585 1508.3231 1525.2445 1527.9901 1539.4299 1544.3044 1555.2259 1557.3887 1567.0455 1569.5666 1577.9583 1588.3752 1596.5600 1599.5050 1624.9397 1630.0891 1630.7832 1634.8585 1637.3873 1640.5961 1642.0225 1646.9307 1649.7070 1657.5196 1661.0369 1673.2994 1678.1056 1680.4967 1727.3310 1768.7167 1798.8372 1809.6274 1900.8103 1997.7849 3165.0956 3207.9051 3208.1929 3214.2083 3228.2255 3232.1152 3235.3125 3242.2620 3251.2984 3252.3001 3257.3147 3260.0643 3266.7970 3273.1938 3292.1835 3293.8335 3303.9977 3306.1999 3312.3054 3319.3633 3324.3553 3331.9940 3332.8376 3361.2569 3390.3328 3391.5656 3393.4246 3396.1856 3419.6280 3421.6299 3439.5482 3462.1041 3493.0035 3662.2341 3815.0637 3819.8345 3.8148 2.6781 3.4395 3.8306 5.0556 3.4178 4.1055 3.7061 4.0156 3.1750 3.9900 4.6607 4.6271 6.8439 5.0913 5.5154 4.8155 5.1992 3.8056 1.3190 2.1961 4.0549 3.4323 3.3859 3.5066 3.5292 4.1910 3.7697 3.8911 4.0010 4.0513 2.7129 3.1316 4.6583 3.2011 3.9215 6.7997 2.9708 3.3536 3.9538 2.4375 2.9191 3.1963 5.2107 3.6039 3.9761 5.1031 2.8045 2.4015 2.0440 4.4932 3.5629 3.5690 2.8210 4.1769 1.9100 4.2436 4.8967 4.2046 2.4895 2.5687 2.9682 1.8000 2.3603 1.4877 1.2306 2.3703 2.3505 2.9092 2.4400 3.0364 3.4070 2.4204 1.9059 6.2963 3.5525 1.8554 1.8672 2.8864 2.9513 2.7658 2.2062 2.8878 1.4214 1.9035 2.3047 2.1048 2.1167 2.1103 1.8009 1.4237 1.4633 2.3246 1.5964 3.0664 2.2736 2.9827 1.4170 2.0536 3.4423 2.8225 1.4994 2.1610 2.4909 2.9321 2.2498 2.9830 2.9953 2.1431 2.8358 1.9379 1.7676 1.9609 1.6411 1.5067 1.4382 1.5569 1.5041 1.5389 1.7261 1.4188 1.8741 1.6206 1.1872 1.7661 1.1361 1.3574 1.5991 1.3959 1.8209 1.3587 1.3983 1.2669 1.3821 1.2811 1.9623 1.3502 1.4826 1.4773 1.7878 1.2833 1.3046 1.5481 1.3600 1.3625 1.3904 1.3258 1.7680 1.8065 1.6600 1.4921 1.7143 1.3873 1.3943 1.9878 1.1925 1.0874 1.0874 1.0955 1.1878 1.1176 1.1160 1.1026 1.0952 1.1133 1.1162 1.1134 3.5686 4.6903 4.1645 4.8285 5.9073 10.1304 9.1088 1.0796 1.0687 1.0418 1.0688 1.0718 1.0701 1.0844 1.0661 1.0661 1.0850 1.0680 1.0976 1.1041 1.1000 1.0986 1.1022 1.1050 1.0670 1.1012 1.0994 1.1038 1.0627 1.0878 1.0902 1.1088 1.0924 1.1038 1.0932 1.0943 1.0985 1.0987 1.0964 1.1077 1.0780 1.0788 1.0793 0.0009 0.0011 0.0018 0.0026 0.0047 0.0033 0.0065 0.0067 0.0087 0.0084 0.0121 0.0254 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32.1461 0.7069 0.5383 37.0444 23.3598 7.0239 3.9053 8.9309 0.5102 0.1964 13.6702 20.7613 21.8961 2.6081 115.0154 2.3084 240.9356 93.5598 29.0230 0.1609 11.3553 31.4366 5.7789 2.6051 72.4005 68.8746 34.7854 21.3068 48.2648 4.4539 107.1223 51.2882 24.9513 2.3225 20.8725 10.9337 136.6445 119.7278 73.7327 50.6314 10.7254 4.2031 8.5955 2.8627 17.7237 5.2184 0.3678 25.8875 5.6142 17.3812 0.7156 6.4433 9.5644 102.2484 4.9712 7.4398 2.4939 13.3224 1.6152 13.3330 2.4949 33.0444 30.1034 28.6052 5.1500 20.7218 38.7803 21.8648 24.3188 6.5635 14.4887 27.1081 199.6420 71.2220 21.3044 2.5078 4.0402 102.6384 20.0204 42.8518 7.0805 5.6418 12.3637 3.4461 0.5216 43.1402 146.7758 197.3563 758.9912 4.7127 35.2209 571.1993 11.1843 38.1396 6.1677 18.0930 14.3232 44.0247 12.8901 9.9806 29.5239 32.5007 12.5095 22.2072 9.5426 26.4182 15.4585 7.2166 35.7524 5.5476 17.9232 2.6917 34.4861 2.0744 5.8501 0.2506 0.9079 0.9170 5.6134 0.2587 1.9106 1.3372 1.1067 2.2010 1.1012 97.4490 135.5431 57.7029 0.4430 0.1959 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12.00000 1.00783 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 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 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 12483.9936 20736.5467 28932.2916 0.99997 -0.00688 -0.00268 0.00689 0.99996 0.00492 0.00264 -0.00494 0.99998 1 0.00694 0.00418 0.00299 0.14456 0.08703 0.06238 28.22 38.37 42.72 48.84 57.35 58.23 74.75 79.64 87.06 96.40 103.25 138.38 142.35 180.47 199.30 208.74 220.33 249.10 256.27 270.69 287.98 293.38 299.18 319.34 334.82 355.12 388.78 409.65 454.25 485.47 495.94 517.03 549.83 603.09 613.05 638.42 650.60 700.77 748.81 758.12 786.50 792.09 804.56 824.24 836.57 866.15 916.28 938.35 941.95 966.22 997.86 1016.11 1031.25 1053.19 1059.46 1110.38 1131.68 1166.43 1177.71 1190.82 1197.82 1201.73 1227.05 1239.85 1269.58 1276.95 1296.04 1305.94 1316.31 1335.74 1348.37 1364.53 1379.15 1383.31 1395.12 1420.50 1427.27 1433.92 1459.67 1465.70 1486.23 1488.88 1492.23 1503.83 1515.72 1525.89 1533.53 1545.02 1546.51 1572.96 1577.32 1580.57 1594.66 1596.91 1612.25 1621.80 1628.18 1635.69 1669.52 1679.59 1686.85 1706.98 1716.06 1726.47 1740.86 1745.03 1763.35 1785.65 1798.38 1804.90 1827.26 1839.10 1843.25 1877.76 1910.26 1910.97 1922.74 1939.12 1947.09 1952.98 1959.06 1963.41 1968.02 1993.40 2009.44 2022.40 2043.32 2046.61 2057.02 2070.87 2079.85 2090.48 2095.37 2103.35 2114.55 2121.61 2125.96 2144.48 2148.90 2151.62 2165.73 2170.14 2194.49 2198.44 2214.90 2221.91 2237.62 2240.73 2254.63 2258.26 2270.33 2285.32 2297.09 2301.33 2337.93 2345.33 2346.33 2352.20 2355.84 2360.45 2362.50 2369.57 2373.56 2384.80 2389.86 2407.50 2414.42 2417.86 2485.24 2544.79 2588.13 2603.65 2734.84 2874.37 4553.87 4615.46 4615.87 4624.53 4644.70 4650.29 4654.89 4664.89 4677.89 4679.33 4686.55 4690.51 4700.19 4709.40 4736.72 4739.09 4753.72 4756.88 4765.67 4775.82 4783.01 4794.00 4795.21 4836.10 4877.93 4879.71 4882.38 4886.35 4920.08 4922.96 4948.74 4981.20 5025.65 5269.14 5489.03 5495.89 0.667947 0.698171 0.699115 0.603191 -1593.383999 -1593.353776 -1593.352832 -1593.448756 3.217307D-04 MUNgauss RevisionA2.0 retrievium 19-Jul-2020 DUDE Cc1cccc2=C[C@H](C(=O)[NH+]=c12)[C@@H]([C@@H]3N=NNN3C4CCCC4)[NH+](Cc5ccco5)C[C@@H]6CCCO6 C39710921 RHF 6-31G(d) (6D,10F) C1 492.284889 |X|Y|Z| 101.105456 76.746622 36.771260 65.833578 34 6 7 8 26 6 2 |36.858105| |12.592562|36.858105| |7.537816|13.804692|36.858105| |4.933323|7.688967|13.419287|36.858105| |4.363945|6.676969|7.992238|14.136932|36.858105| |4.930800|7.729827|6.921034|7.896976|13.249411|36.858105| |3.840767|5.153936|4.631296|5.210071|7.809773|13.996508|36.858105| |3.656682|4.460474|3.766754|3.878877|4.981416|7.613296|12.749021|36.858105| |3.449919|4.124613|3.544291|3.652345|4.587868|6.492388|9.418405|17.433146|0.500000| |4.493003|5.164173|3.970106|3.749791|4.425629|6.642134|7.552623|12.548853|0.255287|36.858105| |3.901849|4.118235|3.263020|3.057644|3.469299|4.696564|5.257592|8.036257|0.190647|15.984577|73.516695| |6.612848|7.953846|5.257465|4.561996|5.123709|7.895490|6.879383|7.750855|0.182638|13.918186|15.143241|53.358707| |7.645777|7.382073|4.831248|3.999752|4.214353|5.738981|5.057047|5.693111|0.141861|9.522348|14.071285|25.913119|0.500000| |7.493117|13.616361|8.052385|6.770355|7.682746|13.258438|7.879450|6.628198|0.160534|7.829437|9.669650|19.029203|0.258541|36.858105| |2.888925|3.353962|2.967161|3.100535|3.848400|5.047113|7.504461|12.253559|0.246194|7.318695|11.570553|6.842559|0.115841|4.442632|36.858105| |2.611714|3.051621|2.793579|3.004249|3.770069|4.674236|6.999101|8.927072|0.221860|5.477126|8.671960|5.678789|0.097569|3.920010|17.667423|0.500000| |2.782496|3.211908|2.889948|3.030412|3.699810|4.622976|6.193906|7.351492|0.151157|5.803603|9.479659|6.076277|0.106357|4.103182|12.273666|0.248529|36.858105| |2.411501|2.747850|2.537860|2.693923|3.242496|3.824854|4.950032|5.517417|0.125345|4.430064|7.492553|4.870753|0.087533|3.374736|8.901981|0.231772|17.707438|0.500000| |2.819532|3.110350|2.731516|2.746512|3.190235|3.946918|4.722852|5.765398|0.124362|5.709539|10.472725|6.039193|0.111610|3.852015|7.608532|0.157154|12.952734|0.252564|53.358707| |3.191981|3.516442|3.044377|3.002786|3.430517|4.256831|4.751019|5.378316|0.115290|5.845439|10.244229|6.716193|0.125850|4.319372|5.896679|0.127917|8.688715|0.177717|21.424608|53.358707| |3.594534|4.244045|3.710412|3.756185|4.458786|5.691084|6.254548|6.185122|0.126916|6.240289|9.461356|7.715334|0.135305|5.437373|6.066212|0.136093|8.658249|0.171851|12.146264|18.878106|53.358707| |3.078283|3.713684|3.412290|3.681896|4.642568|5.748999|7.405571|6.811013|0.138896|5.525694|8.287829|6.476881|0.110925|4.779425|7.684461|0.182686|13.188018|0.252863|11.239039|11.438997|18.225047|53.358707| |2.614224|3.091285|2.989720|3.305164|4.013063|4.383562|5.120486|4.537041|0.102935|3.866205|6.105236|4.815246|0.086274|3.681667|5.150101|0.137982|7.735286|0.211736|7.983782|8.131444|10.584513|17.460580|36.858105| |2.687045|3.239397|3.296738|3.788628|4.514468|4.460565|4.690251|3.840007|0.090339|3.390073|5.272065|4.526556|0.081822|3.685461|3.921909|0.106988|4.979841|0.132300|5.700483|6.201196|8.325793|10.288455|12.368928|36.858105| |2.282414|2.637289|2.699142|3.012125|3.368240|3.287307|3.401922|2.970134|0.072111|2.716352|4.389459|3.632719|0.067813|2.879741|3.108767|0.085378|3.889508|0.109011|4.775675|5.133761|6.125951|6.873876|7.755200|12.288370|36.858105| |2.095441|2.365835|2.350319|2.550751|2.861533|2.924741|3.145096|2.904796|0.070424|2.661714|4.420624|3.443212|0.064790|2.620714|3.213008|0.087906|4.213159|0.124981|5.295143|5.481474|6.023005|6.855681|8.005587|7.715174|12.344647|36.858105| |2.334492|2.643145|2.541520|2.712026|3.109064|3.356845|3.733540|3.564348|0.083400|3.262615|5.433769|4.089451|0.076201|3.027744|4.103107|0.107886|6.053716|0.177915|7.692148|7.942873|8.542833|9.994366|12.410870|7.824478|7.830142|12.433769|36.858105| |2.604907|2.871374|2.522739|2.559733|3.018510|3.785766|4.901066|7.425730|0.189144|6.194319|12.078862|5.844836|0.105773|3.617165|12.581312|0.254008|7.561615|0.184375|9.192601|6.868719|6.230754|6.875056|3.854547|3.057659|2.576040|2.726479|3.401604|53.358707| |2.764479|2.981134|2.563967|2.540966|2.940900|3.723634|4.588017|6.915150|0.168605|6.962979|15.809975|6.354953|0.118122|3.742540|9.329241|0.182601|7.050687|0.162801|10.471694|7.840183|6.614190|6.674489|3.706150|2.975521|2.526771|2.674826|3.370915|25.634257|0.500000| |2.526707|2.749752|2.421422|2.441775|2.839705|3.504112|4.371504|6.358408|0.200517|5.500921|10.704052|5.471793|0.100615|3.399847|7.497042|0.191060|4.879707|0.124249|6.058602|5.070546|4.828744|5.194972|3.061312|2.577314|2.198807|2.274699|2.707729|16.993710|0.259677|36.858105| |2.240701|2.357567|2.088836|2.077674|2.343914|2.795648|3.285535|4.348775|0.131269|4.195573|8.658877|4.476102|0.086372|2.795051|4.925719|0.127860|3.782575|0.099841|5.070588|4.323256|3.990332|4.149695|2.555942|2.188031|1.922774|2.009100|2.355231|10.298206|0.196613|12.843428|36.858105| |2.234697|2.284394|2.006357|1.957403|2.161814|2.560790|2.891565|3.721861|0.110424|3.894706|8.393860|4.306974|0.086184|2.649933|3.945685|0.100252|3.227667|0.084192|4.546246|4.017938|3.665294|3.669343|2.281775|1.990027|1.767613|1.839074|2.139858|7.461443|0.161389|7.377201|14.186393|36.858105| |1.916584|1.948871|1.743434|1.710465|1.870691|2.158506|2.407708|2.952420|0.086622|3.021979|6.243689|3.479678|0.070056|2.210284|3.182102|0.083628|2.725923|0.073308|3.835236|3.410895|3.116269|3.142847|2.016579|1.772260|1.602912|1.679312|1.924165|5.707738|0.119488|5.162041|8.581736|13.268573|36.858105| |1.802397|1.863168|1.688402|1.681692|1.855843|2.123698|2.407901|2.922784|0.085956|2.856236|5.713415|3.275656|0.064768|2.122352|3.273171|0.088804|2.792953|0.077075|3.820045|3.337119|3.072601|3.181199|2.065338|1.800715|1.632983|1.722968|1.966994|5.907760|0.116513|5.350409|8.787630|8.608874|14.213604|36.858105| |1.943414|2.047198|1.852543|1.864114|2.093158|2.425863|2.832469|3.532872|0.105149|3.308676|6.538662|3.679552|0.071177|2.380822|4.123200|0.113556|3.345968|0.092608|4.423090|3.768346|3.494495|3.704194|2.366967|2.030901|1.815506|1.916356|2.212454|7.922168|0.145216|7.855943|14.102699|8.612866|8.610750|14.157412|73.516695| |2.184617|2.374700|2.143238|2.193153|2.540794|3.019791|3.744561|4.832044|0.125452|4.220332|8.157242|4.422394|0.082631|2.863561|7.467770|0.191419|6.458910|0.191585|8.237893|5.998613|5.266418|5.919954|3.653238|2.855932|2.504622|2.756512|3.416567|16.982856|0.259249|7.529803|6.464397|4.810039|4.120763|4.583014|10.909450|36.858105| |1.962938|2.154585|1.993716|2.081987|2.420834|2.782914|3.454219|4.135427|0.112403|3.445061|6.298112|3.789611|0.070479|2.558894|5.999947|0.187254|5.218476|0.169138|6.053750|4.755314|4.453953|5.237169|3.441997|2.740426|2.432244|2.673316|3.174735|10.056273|0.156008|6.081728|5.291034|3.949499|3.606318|4.262932|10.256319|12.538419|36.858105| |1.934927|2.119059|1.962740|2.047764|2.374152|2.720990|3.357821|4.034295|0.115818|3.352197|6.113574|3.711803|0.069117|2.508128|5.437862|0.174306|4.387587|0.133224|5.144458|4.204682|4.020557|4.645402|3.032258|2.500601|2.212820|2.375044|2.757510|9.245810|0.143292|6.833698|6.032385|4.274580|3.932544|4.853244|12.604626|8.852752|17.584576|0.500000| |1.714732|1.854467|1.734353|1.804316|2.054671|2.299592|2.737201|3.128993|0.084703|2.748115|5.074467|3.141011|0.059625|2.144422|4.143202|0.123504|4.010798|0.131653|5.006365|4.064010|3.755007|4.285960|2.982999|2.425754|2.240330|2.516803|2.906555|6.591063|0.115658|4.225634|4.117995|3.334980|3.258709|3.909241|8.485418|7.513015|12.309330|0.244577|36.858105| |1.635464|1.786463|1.699451|1.795290|2.049598|2.241658|2.656625|2.890241|0.077600|2.498197|4.475580|2.924530|0.055221|2.049600|3.741111|0.115672|3.805516|0.130131|4.569559|3.811756|3.632271|4.262930|3.133420|2.556473|2.402573|2.735962|3.064236|5.338961|0.094860|3.428755|3.206228|2.679195|2.597206|3.003986|6.300967|5.276034|7.839928|0.172553|12.356186|36.858105| |1.767940|1.968617|1.884415|2.025173|2.360863|2.579254|3.146616|3.357986|0.090645|2.760505|4.798980|3.218287|0.059669|2.288965|4.427746|0.148995|4.343850|0.150769|4.805906|4.025904|3.990571|4.910095|3.592383|2.908746|2.649321|2.942578|3.294699|5.858397|0.099995|3.771675|3.303557|2.703120|2.540663|2.899840|6.272009|5.313790|8.335927|0.192625|7.923061|12.494893|36.858105| |2.014046|2.260351|2.124445|2.270327|2.694078|3.057608|3.900016|4.395722|0.116362|3.462097|6.011013|3.873988|0.070755|2.701421|6.540147|0.234203|6.037628|0.216218|6.214552|4.954041|4.870608|6.169772|4.185791|3.237625|2.827859|3.114206|3.691477|8.547250|0.135373|5.034674|4.102343|3.226120|2.913657|3.293050|7.459313|7.952119|13.536671|0.259497|8.048245|8.186162|13.386480|73.516695| |17.623855|8.885189|7.271792|4.716256|3.945153|4.133727|3.276261|3.069644|0.081456|3.590695|5.679875|6.580858|0.148319|5.560198|2.505507|0.064037|2.439985|0.059819|3.351581|3.764028|4.210815|3.680659|2.369960|2.483238|2.150521|1.960012|2.140537|3.096252|0.066430|2.217230|1.992022|1.990052|1.734517|1.638328|3.117486|1.948420|1.774297|0.048653|1.568518|1.507337|1.624328|3.244746|0.500000| |17.547736|8.808198|5.869921|4.232612|3.903925|4.508043|3.673970|3.649734|0.098906|4.573229|7.232693|8.975160|0.223645|6.638027|2.864218|0.071997|2.677240|0.064715|3.694103|4.076457|4.456730|3.902435|2.421874|2.437282|2.083537|1.942411|2.169395|3.600211|0.078174|2.636626|2.357338|2.381797|2.028604|1.887711|3.601501|2.198953|1.972220|0.054563|1.717622|1.622731|1.750144|3.551177|0.303441|0.500000| |17.541017|8.801389|5.879970|4.235344|3.900704|4.494392|3.660154|3.591348|0.091660|4.570593|7.298659|8.903594|0.227624|6.607746|2.913300|0.072005|2.880248|0.068946|4.110004|4.782100|5.273159|4.323333|2.691304|2.736438|2.345892|2.175718|2.451210|3.612590|0.079719|2.520750|2.255750|2.266353|1.944227|1.819730|3.473322|2.239657|1.983579|0.053788|1.742199|1.655340|1.772235|3.598267|0.303536|0.300164|0.500000| |7.059520|9.033450|17.717166|8.893772|5.704737|4.977109|3.671622|3.119465|0.082673|3.314394|5.034478|5.768012|0.113906|5.705631|2.547205|0.067037|2.501932|0.062007|3.272323|3.635009|4.292970|3.944892|2.611902|2.892291|2.454948|2.144862|2.281837|3.021711|0.062884|2.146682|1.888080|1.832390|1.610217|1.555855|3.002497|1.918933|1.793378|0.049127|1.581157|1.552028|1.704606|3.373551|0.226278|0.153275|0.153746|0.500000| |4.064549|5.560703|8.820649|17.761433|8.999651|5.601257|4.186963|3.237087|0.085945|3.102992|4.642038|4.941373|0.091042|4.903571|2.700588|0.073903|2.667246|0.067367|3.301648|3.575016|4.366461|4.352188|2.998614|3.516408|2.896745|2.425541|2.506369|3.086611|0.062234|2.174855|1.876696|1.771554|1.568006|1.548803|3.033680|1.984600|1.909994|0.052264|1.677254|1.684930|1.895689|3.710992|0.113355|0.098857|0.098946|0.216298|0.500000| |3.502134|4.850870|5.644834|9.004277|17.731830|8.783233|7.138589|4.585378|0.119284|3.857803|5.538282|5.665683|0.097106|5.528748|3.771309|0.107126|3.652320|0.091641|4.157625|4.358404|5.578702|6.231919|4.178284|4.815768|3.564430|2.986395|3.167742|3.996028|0.077821|2.758272|2.275508|2.073253|1.812984|1.822201|3.671347|2.524615|2.468134|0.067233|2.099935|2.132074|2.497647|4.997908|0.089904|0.089193|0.089107|0.124670|0.214390|0.500000| |3.217959|4.170779|4.014164|4.773247|7.184252|9.039270|17.750629|8.639161|0.208335|5.449017|7.497499|6.749014|0.109328|5.613539|6.943138|0.210439|5.927214|0.142184|5.835754|5.675012|7.243316|9.622143|5.424380|4.992339|3.583788|3.293645|3.809398|6.205177|0.113802|4.092756|3.105318|2.689962|2.288518|2.335774|4.914091|3.682586|3.587404|0.096918|2.840301|2.836315|3.484882|7.589169|0.078863|0.085693|0.085297|0.091213|0.112330|0.217891|0.500000| |3.580013|4.194665|3.786098|3.823983|4.361816|5.148619|5.178434|4.802367|0.105020|4.932248|7.665634|6.663274|0.121789|4.995144|4.635705|0.110561|6.200350|0.138766|8.843425|13.162959|25.918084|12.672371|7.496536|6.842903|5.117724|4.804177|6.549379|5.028669|0.108181|2.991735|2.543419|2.372033|2.053177|2.022469|4.025573|3.253955|2.835407|0.071640|2.463885|2.423813|2.636873|5.517456|0.087367|0.088246|0.108580|0.090680|0.091971|0.111311|0.127292|0.500000| |2.378362|2.800606|2.735650|3.067165|3.758449|4.035296|4.910746|4.385295|0.102872|3.568520|5.685583|4.368314|0.078243|3.326999|5.242902|0.152472|7.314784|0.231876|7.013740|6.577813|7.836701|12.724491|17.564228|8.881751|6.530042|7.058057|8.899208|5.329774|0.100540|3.138360|2.604477|2.284690|2.035117|2.118687|4.363541|3.827089|3.808062|0.092448|3.283339|3.582819|4.306286|8.797795|0.060249|0.062147|0.067051|0.066769|0.078374|0.112865|0.155628|0.148366|0.500000| |2.634620|3.235056|3.392148|4.102561|5.060338|4.680619|4.927886|3.826193|0.092307|3.266933|5.017074|4.391805|0.078623|3.672607|3.821306|0.108404|4.508103|0.121233|4.994111|5.250582|6.869876|8.754824|8.741434|17.576448|8.629015|5.875138|5.701283|4.023136|0.078444|2.555593|2.154137|1.947251|1.736758|1.773556|3.569924|2.740543|2.698685|0.069496|2.371821|2.522725|2.941744|5.749748|0.068058|0.066816|0.072848|0.082225|0.107622|0.162314|0.155623|0.147458|0.225732|0.500000| |3.081397|3.778301|3.857538|4.381064|5.096489|5.016142|4.884240|3.938446|0.091729|3.632676|5.565487|5.054834|0.091476|4.239493|3.799647|0.100260|4.695423|0.118048|5.674959|6.571704|9.439798|9.836697|8.741119|17.532676|8.730246|5.957475|6.425852|4.067518|0.082548|2.542377|2.164253|1.994258|1.763828|1.769895|3.524835|2.721570|2.551803|0.065377|2.250671|2.317372|2.597844|5.197727|0.078852|0.075827|0.087870|0.092998|0.110596|0.142188|0.135313|0.241518|0.175693|0.304415|0.500000| |2.103511|2.426734|2.529946|2.868932|3.181202|3.011179|3.105009|2.693346|0.066828|2.440791|3.950770|3.277172|0.061314|2.617090|2.804577|0.078806|3.361806|0.095735|4.081445|4.283220|5.008607|5.687629|5.933912|8.673938|17.608356|8.706864|5.715374|3.197916|0.063385|2.045519|1.797522|1.651066|1.508232|1.544001|3.044863|2.299089|2.282995|0.058280|2.121501|2.308427|2.562360|4.740611|0.055613|0.053673|0.059324|0.064540|0.078482|0.096031|0.092878|0.112265|0.156643|0.223156|0.181592|0.500000| |2.326505|2.653475|2.728879|2.986215|3.220950|3.123651|3.119956|2.750320|0.067029|2.599444|4.225341|3.552110|0.067293|2.823920|2.811276|0.075896|3.454415|0.094449|4.445456|4.938052|5.827846|5.999705|5.963784|8.757419|17.588475|8.767520|6.415741|3.233660|0.065766|2.047433|1.809754|1.685117|1.530154|1.545611|3.025617|2.294351|2.197392|0.055943|2.036052|2.149240|2.328959|4.428245|0.061443|0.058384|0.067062|0.069893|0.080286|0.092168|0.088670|0.141895|0.137154|0.181788|0.229793|0.304383|0.500000| |1.934206|2.182282|2.176850|2.382755|2.690611|2.734026|2.993706|2.778726|0.068461|2.494952|4.160320|3.192952|0.059943|2.423542|3.134006|0.088319|3.999932|0.124330|4.863175|4.816460|5.200539|6.176034|6.920183|6.361413|8.758924|17.551717|8.839665|3.647566|0.071730|2.253378|1.994060|1.809750|1.665334|1.727620|3.427666|2.768408|2.773430|0.068234|2.648887|2.979079|3.228717|5.871566|0.050367|0.050321|0.055241|0.055289|0.063405|0.079431|0.089269|0.110207|0.201311|0.151595|0.134953|0.222836|0.175530|0.500000| |1.966325|2.177481|2.160366|2.304914|2.523847|2.574870|2.717854|2.557546|0.062690|2.406031|4.060281|3.139547|0.060038|2.368975|2.800082|0.075923|3.576224|0.104953|4.741625|4.966378|5.229075|5.570913|5.687304|5.645407|8.663373|17.608956|8.711743|3.339959|0.067741|2.070181|1.861306|1.724083|1.587520|1.622290|3.169437|2.504063|2.413166|0.059852|2.319897|2.502463|2.614606|4.859443|0.051474|0.050665|0.057129|0.055513|0.061316|0.072206|0.077739|0.117434|0.141301|0.125838|0.134879|0.191628|0.221895|0.303465|0.500000| |2.478490|2.766075|2.625843|2.733342|3.064364|3.343012|3.590412|3.476679|0.080879|3.348213|5.631867|4.272037|0.080864|3.131397|3.851989|0.097817|5.542104|0.149885|7.981117|9.228651|9.539700|9.173401|8.751835|6.785427|6.790842|8.828591|17.526146|4.452877|0.093076|2.618532|2.303343|2.129785|1.908277|1.923153|3.802636|3.219540|2.897673|0.070764|2.658223|2.719462|2.865311|5.748680|0.063003|0.063381|0.073683|0.065790|0.069740|0.084303|0.097799|0.223137|0.173727|0.137489|0.179446|0.137685|0.179084|0.174192|0.217157|0.500000| |2.164801|2.413076|2.295819|2.424911|2.771638|3.034850|3.449336|3.453748|0.081784|3.153944|5.403457|3.847365|0.072212|2.773381|4.194992|0.110741|6.276344|0.204550|8.227619|7.678099|7.371236|8.652793|8.641614|5.593746|5.601640|8.668300|17.572343|4.925881|0.099075|2.824663|2.484270|2.241258|2.030556|2.095310|4.200173|3.834866|3.556742|0.083460|3.329555|3.532101|3.683136|7.322266|0.055067|0.056706|0.063127|0.057557|0.062341|0.078411|0.097955|0.146280|0.216139|0.126023|0.132806|0.126407|0.132753|0.216691|0.198386|0.302267|0.500000| |2.867123|3.118008|2.683152|2.662953|3.090004|3.923728|4.805850|7.368877|0.256557|6.819870|13.205162|6.574642|0.119770|3.927582|6.979027|0.169730|4.590739|0.111962|5.801132|5.099548|4.973780|5.172181|2.990572|2.578467|2.176426|2.208398|2.616176|12.342849|0.230364|17.731829|9.156400|6.944662|4.696584|4.517241|10.396675|5.567981|4.611314|0.138864|3.433357|2.914783|3.218329|7.352138|0.068854|0.084605|0.078682|0.065575|0.065030|0.081526|0.119016|0.085605|0.083440|0.071240|0.072022|0.056152|0.056806|0.060089|0.055915|0.071292|0.074184|0.500000| |2.363684|2.611841|2.354754|2.425667|2.849475|3.431140|4.350299|5.859751|0.194661|4.662768|8.395020|4.900882|0.089184|3.199931|6.963925|0.209375|4.567955|0.121327|5.344309|4.528927|4.462917|4.998027|3.025853|2.566728|2.189493|2.254424|2.636883|12.258173|0.181831|17.645220|8.935919|5.649988|4.458971|4.932676|13.084217|6.719938|6.608949|0.232029|4.423279|3.671950|4.230882|10.040509|0.058286|0.068116|0.064672|0.058031|0.060541|0.078606|0.119088|0.077890|0.088599|0.072031|0.069331|0.057259|0.056110|0.062916|0.056637|0.069563|0.076259|0.300104|0.500000| |2.452825|2.463096|2.126973|2.040532|2.233375|2.671609|2.954518|3.819737|0.112567|4.268089|9.616434|4.760193|0.097571|2.848743|3.833649|0.094998|3.172190|0.080796|4.566508|4.149085|3.783345|3.683955|2.267175|1.997670|1.767568|1.822765|2.123908|6.882232|0.158015|6.376582|8.810090|17.782890|8.462937|5.858391|10.431584|4.213666|3.430062|0.100375|2.913306|2.413530|2.457281|5.199747|0.060162|0.073626|0.069422|0.053996|0.050987|0.058656|0.074711|0.068132|0.062125|0.054104|0.056328|0.045683|0.047170|0.049350|0.047583|0.059468|0.061084|0.190637|0.135660|0.500000| |1.815927|1.822071|1.634362|1.593356|1.722542|1.967575|2.155832|2.586953|0.075289|2.693839|5.536982|3.182861|0.065009|2.033870|2.735184|0.071899|2.406200|0.064729|3.425569|3.104630|2.838252|2.828948|1.835318|1.631255|1.488215|1.556124|1.767932|4.697874|0.099891|4.048958|5.848420|8.460564|17.815168|8.822925|10.438519|3.408945|3.026107|0.089943|2.819585|2.303280|2.237112|4.471404|0.045962|0.053520|0.051310|0.042270|0.040762|0.046269|0.056878|0.052555|0.051171|0.044339|0.045284|0.038972|0.039712|0.042771|0.041158|0.049019|0.051640|0.106506|0.099484|0.193668|0.500000| |1.639803|1.695532|1.553313|1.554945|1.708667|1.926596|2.170590|2.565981|0.074986|2.483895|4.871119|2.901589|0.057408|1.911578|2.877886|0.079532|2.518816|0.070699|3.424777|3.011273|2.788499|2.904288|1.922358|1.685672|1.545108|1.635928|1.845983|4.972689|0.097199|4.278473|6.037675|5.820170|8.617007|17.836582|16.490679|4.010275|3.955316|0.124797|3.864591|2.992054|2.823377|5.492847|0.041743|0.047468|0.045939|0.039968|0.040079|0.046932|0.059212|0.051497|0.055122|0.046225|0.045788|0.040818|0.040607|0.045865|0.042965|0.049923|0.054800|0.102022|0.115189|0.123181|0.195168|0.500000| |2.186187|2.374352|2.147991|2.196803|2.535406|2.995132|3.662485|4.550300|0.112499|4.089644|7.852664|4.364266|0.081984|2.846632|6.943157|0.170536|7.521478|0.237617|10.462572|7.034090|5.854139|6.553797|4.110185|3.099943|2.746629|3.115317|4.007565|12.296930|0.228506|5.557323|4.902656|4.013914|3.514711|3.775084|8.247975|17.700655|8.835960|0.173526|6.815598|5.245164|5.086166|12.812400|0.054262|0.060324|0.063022|0.053503|0.055294|0.069919|0.099814|0.100217|0.117714|0.080605|0.081530|0.068991|0.069727|0.086268|0.078666|0.104759|0.130264|0.126633|0.139237|0.102120|0.083818|0.094279|0.500000| |2.077219|2.211067|1.988323|2.007416|2.282254|2.687897|3.215766|4.101650|0.109820|3.826780|7.730193|4.090000|0.078334|2.618337|5.566351|0.142168|4.907357|0.140282|6.850586|5.271953|4.561615|4.878493|3.071779|2.486237|2.220508|2.431886|2.949003|12.450047|0.231730|7.149621|7.632020|5.750544|5.066374|5.739718|13.524119|17.688204|8.899278|0.211380|6.916980|4.628297|4.371105|10.193994|0.051649|0.058651|0.059362|0.049934|0.050687|0.062497|0.086679|0.079995|0.087862|0.066282|0.066695|0.056923|0.057328|0.067561|0.062520|0.078900|0.091217|0.148001|0.168395|0.133114|0.113342|0.135524|0.304114|0.500000| |1.706145|1.827469|1.699890|1.751875|1.977951|2.220257|2.606363|2.993654|0.079616|2.714737|5.107448|3.108099|0.059610|2.102708|3.925739|0.111141|3.984062|0.129699|5.280888|4.249544|3.804464|4.232811|2.952878|2.390133|2.233805|2.548322|2.978882|6.363187|0.117572|3.939366|3.957634|3.325554|3.275065|3.830554|7.937924|7.463719|8.668823|0.178642|17.575473|8.725646|5.871954|11.101716|0.043341|0.047373|0.048606|0.043189|0.045192|0.055638|0.073814|0.069580|0.088148|0.063840|0.062021|0.058206|0.056865|0.073702|0.066109|0.076721|0.096628|0.090558|0.108786|0.081423|0.079659|0.104769|0.210985|0.206109|0.500000| |1.616261|1.734503|1.624941|1.683779|1.900603|2.113177|2.480117|2.826410|0.078371|2.518384|4.675940|2.910376|0.055671|1.987080|3.573740|0.106327|3.352242|0.105343|4.254942|3.550925|3.306950|3.702220|2.570818|2.150111|1.994588|2.204831|2.497231|5.757785|0.102720|4.003249|4.123414|3.365500|3.427614|4.301430|9.140021|5.975491|8.764002|0.230853|17.613638|8.684988|6.243126|10.711478|0.041232|0.045283|0.045432|0.041374|0.043654|0.053863|0.071201|0.060807|0.077768|0.058877|0.055946|0.052896|0.050808|0.064221|0.056971|0.064291|0.077792|0.090745|0.118013|0.080248|0.082399|0.123673|0.144747|0.169187|0.303457|0.500000| |1.627384|1.774692|1.691092|1.784377|2.028499|2.209463|2.592669|2.787108|0.073282|2.444639|4.379958|2.883568|0.054644|2.026794|3.589932|0.107667|3.891368|0.136488|4.770349|3.985292|3.758380|4.398636|3.338644|2.688435|2.579873|3.034860|3.400520|5.007909|0.091576|3.117622|2.914107|2.493595|2.406177|2.713594|5.561754|4.882877|6.247757|0.135984|8.765192|17.591235|8.848723|12.122848|0.041736|0.044541|0.046060|0.042982|0.046593|0.058519|0.076475|0.070294|0.105810|0.072497|0.067131|0.068467|0.063875|0.092889|0.077535|0.082860|0.112646|0.075109|0.090115|0.063383|0.059973|0.074607|0.146510|0.119029|0.226757|0.176988|0.500000| |1.503485|1.632972|1.563648|1.651019|1.866087|2.014153|2.346039|2.518586|0.068604|2.206673|3.953237|2.624492|0.049896|1.850686|3.125845|0.096086|3.136343|0.103137|3.839752|3.289331|3.159263|3.641520|2.699880|2.273969|2.166873|2.439037|2.654387|4.460719|0.080697|2.994731|2.871524|2.443467|2.420413|2.815359|5.745146|4.181892|5.804118|0.143459|8.668945|17.615435|8.742956|10.404644|0.038741|0.041536|0.042142|0.039936|0.043371|0.054035|0.069559|0.059335|0.084854|0.062840|0.057576|0.058575|0.054259|0.073978|0.062757|0.066152|0.083398|0.071811|0.089593|0.061178|0.060319|0.079820|0.113734|0.107169|0.186437|0.222029|0.302483|0.500000| 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