Version2.2 2021-02-06T12:47:00Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 12-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC[NH+](CC)CCN(c1nc2c(c(ccc2s1)C)C)C(=O)CCCSc3ccc(cc3)Cl C36717758 RHF 6-31G(d) (6D,7F) CC[NH+](CC)CCN(c1nc2c(c(ccc2s1)C)C)C(=O)CCCSc3ccc(cc3)Cl C01[X(C25H33Cl1N3O1S2)] 189 C1 558 CC[NH+](CCN(c1sc2c(n1)c(C)c(cc2)C)C(=O)CCCSc1ccc(cc1)Cl)CC CC[NH+](CCN(c1sc2c(n1)c(C)c(cc2)C)C(=O)CCCSc1ccc(cc1)Cl)CC CC[NH+](CC)CCN(C(=O)CCCSc1ccc(Cl)cc1)c2sc3ccc(C)c(C)c3n2 InChIKey=IIIQQLUDYOEKCV-UHFFFAOYSA-O InChI=1S/C25H32ClN3OS2/c1-5-28(6-2)15-16-29(25-27-24-19(4)18(3)9-14-22(24)32-25)23(30)8-7-17-31-21-12-10-20(26)11-13-21/h9-14H,5-8,15-17H2,1-4H3/p+1 InChI=1/C25H32ClN3OS2/c1-5-28(6-2)15-16-29(25-27-24-19(4)18(3)9-14-22(24)32-25)23(30)8-7-17-31-21-12-10-20(26)11-13-21/h9-14H,5-8,15-17H2,1-4H3/p+1/fC25H33ClN3OS2/h28H/q+1 CC[NH+](CC)CCN(c1nc2c(c(ccc2s1)C)C)C(=O)CCCSc3ccc(cc3)Cl C01[X(C25H33Cl1N3O1S2)] 189 C01 558 CC[NH+](CCN(c1sc2c(n1)c(C)c(cc2)C)C(=O)CCCSc1ccc(cc1)Cl)CC CC[NH](CCN([C]1S[C]2[C]([C]([C]([CH][CH]2)C)C)N=1)C(=O)CCCS[C]1[CH][CH][C]([CH][CH]1)Cl)CC CC[NH](CC)CCN(C(=O)CCCS[C]1[CH][CH][C](Cl)[CH][CH]1)C2=N[C]3[C](C)[C](C)[CH][CH][C]3S2 InChIKey=BPQKCWKIMKLBSJ-UHFFFAOYSA-N InChI=1S/C25H33ClN3OS2/c1-5-28(6-2)15-16-29(25-27-24-19(4)18(3)9-14-22(24)32-25)23(30)8-7-17-31-21-12-10-20(26)11-13-21/h9-14,28H,5-8,15-17H2,1-4H3 InChI=1/C25H33ClN3OS2/c1-5-28(6-2)15-16-29(25-27-24-19(4)18(3)9-14-22(24)32-25)23(30)8-7-17-31-21-12-10-20(26)11-13-21/h9-14,28H,5-8,15-17H2,1-4H3 3518.6265999639 -2458.4600484 1-A 32583.8869 130 428 558 |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| -104.88139 -92.06663 -92.00910 -20.65957 -15.85490 -15.74285 -15.66509 -11.47991 -11.45624 -11.44938 -11.44344 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|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|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| 7.3834 15.2091 16.7372 22.4214 26.3092 32.0130 35.4090 50.0918 68.4793 72.0357 76.8654 91.4064 97.0251 106.0260 118.1022 118.3115 130.3244 140.0280 155.7297 165.1907 177.5444 182.3050 197.7647 209.0039 226.4335 235.0967 236.6045 284.5248 289.9380 324.0355 328.0910 338.7077 343.5726 354.5384 362.8987 375.8114 379.9632 398.4243 414.5619 425.2997 443.6657 449.4284 460.7997 466.8467 487.0894 544.0323 552.8263 568.6584 568.8529 587.3254 604.2994 613.3592 652.8277 655.2646 692.6671 694.1217 703.4619 719.2814 783.4204 799.3971 815.3745 818.5107 820.1041 827.2225 840.7914 855.5719 862.2892 870.7032 915.9955 923.0171 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3293.4016 3295.1016 3300.8089 3304.9709 3305.6776 3308.2058 3310.9911 3312.7654 3345.0289 3349.3453 3366.2488 3372.2511 3373.5805 3386.0065 3386.7780 3393.0524 3405.5872 3407.0714 3687.5659 6.9698 5.7496 6.5874 3.2165 3.6378 4.2819 4.5048 6.4343 3.5232 2.7901 2.1405 2.2112 2.4034 2.6538 2.1623 5.1207 3.8472 3.1372 3.7464 2.0702 1.4052 2.1809 2.5009 3.8972 1.3948 2.5338 7.2612 2.1980 3.2228 1.9983 6.3474 4.5169 3.7105 2.8192 4.6169 3.7666 4.8930 5.1895 5.5506 4.5880 5.7140 3.2225 2.9510 3.9385 2.7054 3.3814 4.8613 3.3397 3.5931 4.3736 6.7286 2.6750 4.7572 4.1405 7.1352 6.2000 6.0018 6.6574 4.1984 3.2493 1.2076 2.8488 4.0292 3.1612 6.1373 1.8891 2.1050 1.1797 1.2854 1.6013 1.5674 1.5589 2.2893 1.3309 3.1580 3.3603 2.7058 3.0638 1.3193 1.3681 2.2294 1.8530 2.8531 1.3578 4.1255 2.9165 2.7744 3.8156 1.4856 1.4224 1.5450 1.5805 1.7207 2.0885 7.9615 3.8343 2.2927 2.2038 2.0126 2.2122 1.5123 1.9171 4.6019 1.6999 1.1515 1.8068 2.9923 1.7813 2.2894 1.3130 2.4863 1.1907 1.2225 1.4380 1.2758 6.8536 1.2248 1.0817 1.3195 1.2127 1.5560 1.2529 1.6604 1.6490 1.3390 1.7834 1.9222 1.2309 1.4731 1.3019 1.2672 1.2910 1.2777 1.1110 1.3738 1.0983 1.0554 1.0532 1.0891 1.0759 1.0797 1.1244 1.1068 1.3580 1.1734 1.1602 1.0789 2.1502 1.0889 1.0975 7.0483 6.5186 7.1426 5.3649 6.4685 12.5654 1.0540 1.0609 1.0398 1.0398 1.0397 1.0584 1.1022 1.0634 1.1019 1.0862 1.1074 1.0706 1.0874 1.0953 1.0786 1.1007 1.0648 1.1044 1.0727 1.1013 1.0927 1.0990 1.1073 1.1082 1.1065 1.1094 1.0895 1.0907 1.0909 1.0969 1.0960 1.0965 1.0778 0.0002 0.0008 0.0011 0.0010 0.0015 0.0026 0.0033 0.0095 0.0097 0.0085 0.0075 0.0109 0.0133 0.0176 0.0178 0.0422 0.0385 0.0362 0.0535 0.0333 0.0261 0.0427 0.0576 0.1003 0.0421 0.0825 0.2395 0.1048 0.1596 0.1236 0.4026 0.3053 0.2581 0.2088 0.3582 0.3134 0.4162 0.4854 0.5620 0.4889 0.6627 0.3835 0.3692 0.5057 0.3782 0.5897 0.8753 0.6363 0.6850 0.8889 1.4477 0.5929 1.1945 1.0475 2.0170 1.7600 1.7499 2.0293 1.5182 1.2234 0.4730 1.1245 1.5966 1.2745 2.5562 0.8147 0.9222 0.5270 0.6354 0.8038 0.8235 0.8194 1.2095 0.7047 1.7204 1.9129 1.7438 2.0053 0.9148 0.9602 1.5685 1.3082 2.0459 0.9796 3.0034 2.1614 2.0693 2.9091 1.1572 1.1142 1.2324 1.2971 1.4342 1.7462 6.7120 3.2549 1.9569 1.9296 1.8266 2.0615 1.4215 1.8061 4.5192 1.6724 1.1533 1.8233 3.1445 1.9015 2.5117 1.4727 2.8493 1.3939 1.4336 1.7128 1.5624 8.4246 1.5323 1.3611 1.6998 1.6068 2.1245 1.7207 2.3294 2.3134 1.9204 2.5848 2.7996 1.7965 2.1524 1.9093 1.8696 1.9119 1.9261 1.7060 2.1365 1.7212 1.6565 1.6600 1.7181 1.6989 1.7101 1.7889 1.7685 2.1736 1.8840 1.8687 1.7440 3.4823 1.7679 1.8057 12.2796 11.8273 13.1980 10.0992 12.3039 29.5322 6.3173 6.4046 6.3044 6.3498 6.3582 6.4811 6.8047 6.6284 6.9015 6.8257 6.9676 6.7981 6.9080 6.9847 6.8927 7.0416 6.8352 7.1073 6.9063 7.1016 7.0576 7.1058 7.3000 7.3250 7.3877 7.4334 7.3059 7.3674 7.3724 7.4401 7.4893 7.4994 8.6350 0.8153 1.3801 0.7299 0.3493 0.1547 0.4281 1.6346 1.5763 0.8205 3.2988 1.0462 0.4765 2.0565 1.2359 0.1452 0.3536 2.3087 1.5520 0.8874 1.7202 1.2512 3.1847 4.4868 3.8102 0.7060 1.2389 2.2957 0.8688 0.1278 0.6635 8.5557 15.9526 1.1712 1.3500 9.1788 3.4150 0.0010 1.0654 2.3791 4.7575 1.8850 0.8828 0.0323 3.6249 1.7626 3.8083 0.1218 22.5973 0.2278 0.7138 11.6124 6.9957 5.0147 4.4677 0.2290 1.9414 18.1692 15.2466 8.3534 2.5772 6.8620 5.4616 23.1394 10.5168 3.8337 9.9636 13.3796 3.7117 28.7113 3.2053 39.8911 7.1220 7.3605 0.9690 13.9707 2.7922 5.9691 21.5476 0.2308 0.4093 9.5319 17.7299 25.5723 0.0609 44.8999 15.1903 2.6577 16.8605 3.4905 2.9690 7.0207 2.3280 26.7863 0.2707 36.9282 22.9845 45.9948 51.4628 239.3180 3.7184 2.5499 7.0280 1.4789 1.3027 1.7525 21.8010 13.3676 151.0405 4.3847 19.2892 6.2371 5.3078 0.3695 65.6054 0.7385 290.6621 27.2907 2.8436 32.2836 5.3454 150.6369 12.9378 7.5490 9.4160 5.7992 76.2884 53.1831 1.9237 17.1854 46.8805 46.6841 26.8888 42.2439 6.7652 12.0428 12.9737 13.1954 4.3746 0.3777 14.7894 1.2652 9.8717 6.4952 64.0995 11.2305 11.2989 10.9508 68.0159 26.2340 8.9996 316.5141 0.5744 25.1907 23.4330 0.2179 257.1699 48.0497 18.7460 32.3881 8.5175 8.0548 31.5172 13.9552 9.5731 30.1195 25.0437 9.3316 2.4674 5.8870 7.9540 15.4095 24.2587 12.5610 14.7005 18.4194 7.7490 8.6764 22.3076 5.4594 11.7359 4.0956 5.8552 6.3648 3.1925 2.4084 14.1227 5.8202 0.7914 28.7652 0.1486 4.1548 4.2792 0.2136 1.3131 6.3682 1.0012 1.4251 2.3483 0.7819 0.3282 0.3827 0.4947 0.4923 0.0668 0.4910 2.0033 0.2354 0.0603 0.4665 1.2353 0.5786 0.5597 0.4327 0.2805 0.6980 0.1034 0.5375 1.2195 0.3044 1.7246 0.5309 2.0784 0.6505 2.0737 1.5686 0.9708 0.9405 1.4077 1.4660 9.6060 0.8758 0.0052 4.8804 3.0565 0.9940 1.5359 0.1198 0.2293 8.5904 0.8764 0.2396 7.3690 1.5172 6.8835 2.3647 1.3970 3.6861 3.4824 2.3377 0.5179 11.8425 7.1961 27.0202 0.9683 12.4389 11.7157 2.0012 1.4917 2.1840 2.6661 4.3303 11.9260 2.7142 4.6098 13.0404 0.3167 3.6741 0.1280 1.2772 5.3136 1.8285 3.1334 0.0299 0.3142 11.7632 7.1433 27.0160 3.0699 2.0851 3.0478 1.2467 5.1663 1.1295 42.5237 3.8736 5.1902 1.5087 1.8598 4.0794 3.1623 35.0855 10.5651 2.1329 8.6522 3.0010 24.7142 11.4921 11.6109 4.5814 46.5348 8.0310 1.0975 11.2992 1.1133 43.1360 4.3511 24.3959 5.4787 7.2940 13.0452 9.4302 2.4039 3.4182 20.1278 10.0496 27.9605 16.5938 25.2531 4.9180 4.9278 2.3338 5.7316 16.2541 9.5160 21.2142 10.8908 16.7214 36.0839 8.6113 16.1950 11.8025 2.5641 25.5848 4.3775 29.2416 8.3423 0.7901 2.0540 6.3352 230.3579 2.3101 37.2100 88.9966 9.2742 22.5629 111.3681 43.7276 159.0346 80.3907 96.5123 66.8088 43.1852 36.9100 84.7339 66.7354 48.3203 47.3792 37.9176 42.0765 49.2935 65.2621 186.0004 19.4941 49.4017 72.4061 49.7278 72.9222 53.6183 39.9816 50.8551 20.1914 81.4911 30.2663 48.8873 177.6091 36.2006 193.0977 19.6996 0.7447 0.7480 0.7408 0.7498 0.7496 0.7498 0.7155 0.6709 0.7465 0.7269 0.7382 0.4431 0.6074 0.7099 0.7497 0.0716 0.2834 0.7377 0.7498 0.3157 0.7001 0.1539 0.6323 0.2421 0.2352 0.6090 0.6682 0.7358 0.6681 0.2901 0.7412 0.2361 0.7277 0.6284 0.1537 0.6296 0.7495 0.2232 0.4122 0.4176 0.4283 0.6933 0.2937 0.4531 0.1727 0.1978 0.2068 0.3657 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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 8865.5850 52607.5425 59764.3455 0.99996 -0.00901 0.00257 0.00900 0.99994 0.00602 -0.00262 -0.00599 0.99998 1 0.00977 0.00165 0.00145 0.20357 0.03431 0.03020 10.62 21.88 24.08 32.26 37.85 46.06 50.95 72.07 98.53 103.64 110.59 131.51 139.60 152.55 169.92 170.22 187.51 201.47 224.06 237.67 255.45 262.30 284.54 300.71 325.79 338.25 340.42 409.37 417.16 466.21 472.05 487.32 494.32 510.10 522.13 540.71 546.68 573.24 596.46 611.91 638.34 646.63 662.99 671.69 700.81 782.74 795.39 818.17 818.45 845.03 869.45 882.49 939.27 942.78 996.59 998.69 1012.12 1034.89 1127.17 1150.15 1173.14 1177.65 1179.95 1190.19 1209.71 1230.98 1240.64 1252.75 1317.91 1328.02 1358.64 1358.96 1362.46 1363.90 1383.49 1414.24 1504.78 1516.46 1560.81 1570.34 1572.23 1574.99 1587.28 1592.13 1599.31 1613.63 1618.79 1636.69 1654.35 1659.00 1674.10 1698.08 1711.29 1713.95 1721.06 1726.99 1731.74 1753.93 1785.73 1809.45 1817.28 1819.38 1857.51 1859.19 1875.88 1882.96 1921.50 1936.68 1963.30 1985.15 2006.63 2028.08 2029.77 2045.74 2074.28 2078.18 2096.57 2102.66 2127.49 2157.64 2190.26 2196.64 2220.17 2220.20 2244.76 2256.61 2262.11 2264.49 2265.78 2269.93 2276.80 2281.08 2301.38 2322.76 2337.56 2346.52 2348.30 2353.21 2354.30 2355.37 2359.03 2364.31 2369.36 2371.37 2375.08 2378.84 2383.17 2385.43 2388.36 2404.25 2474.10 2524.83 2547.98 2571.76 2585.16 2873.61 4588.86 4605.55 4615.50 4632.12 4635.38 4638.43 4657.28 4679.81 4691.12 4698.87 4701.74 4723.36 4724.36 4733.48 4738.47 4740.92 4749.13 4755.12 4756.13 4759.77 4763.78 4766.33 4812.75 4818.96 4843.28 4851.92 4853.83 4871.71 4872.82 4881.85 4899.88 4902.02 5305.58 0.586498 0.618533 0.619477 0.516100 -2457.873551 -2457.841516 -2457.840571 -2457.943949 3.467315D-04 MUNgauss RevisionA2.1 retrievium 06-Feb-2021 DUDE CC[NH+](CC)CCN(c1nc2c(c(ccc2s1)C)C)C(=O)CCCSc3ccc(cc3)Cl C36717758 RHF 6-31G(d) (6D,10F) C1 490.175359 |X|Y|Z| 165.228615 67.879663 25.990466 66.305008 21 6 7 16 17 2 2 |36.858105| |12.531760|36.858105| |7.563436|12.573238|53.358707| |7.544868|9.287535|25.704596|0.500000| |5.917463|7.607568|17.182622|0.259093|36.858105| |4.397940|4.980653|10.287187|0.207477|12.525597|36.858105| |5.024388|7.653066|17.222984|0.257862|7.612354|5.968499|36.858105| |4.474876|5.944658|10.325213|0.209914|5.007697|4.469651|12.429436|36.858105| |3.443968|4.389181|6.874710|0.134328|3.857542|3.543052|7.773145|13.128930|53.358707| |3.325784|4.250499|5.958136|0.112650|3.421041|3.024814|6.083991|7.903158|18.473543|36.858105| |3.882143|5.117478|6.462803|0.119266|3.598340|3.035865|6.081651|7.164720|11.195715|14.936428|53.358707| |3.284487|4.065927|4.965114|0.092511|2.965170|2.533518|4.313897|4.702129|7.340331|8.635556|18.592896|36.858105| |3.321671|3.947236|4.535862|0.084740|2.774616|2.345061|3.646545|3.791200|5.428027|5.382535|10.470277|13.609192|36.858105| |2.711131|3.096028|3.669063|0.069386|2.336060|2.019005|2.918453|3.007985|4.378920|4.156701|6.997542|7.973429|13.699668|36.858105| |2.342590|2.674186|3.307828|0.062971|2.134910|1.884693|2.696962|2.812521|4.272444|4.082319|6.277033|6.946783|7.881187|13.588663|36.858105| |2.325091|2.701686|3.451629|0.065778|2.211384|1.972968|2.920913|3.113532|4.998446|5.004622|7.139398|7.884730|6.730334|7.829860|13.844949|36.858105| |2.681483|3.221495|4.151782|0.078527|2.576652|2.276463|3.661761|4.019916|6.797010|7.855847|11.115093|13.740860|7.849746|6.887384|8.067435|13.749891|36.858105| |2.573907|3.110006|4.299660|0.082374|2.667149|2.430288|4.031638|4.671967|9.303658|10.889515|10.031057|7.386901|4.851173|4.236353|4.709603|6.742038|10.902890|388.023441| |2.540477|2.786785|3.260192|0.062125|2.124394|1.841928|2.495816|2.526320|3.555438|3.173380|5.178488|5.015659|7.518243|12.580397|7.591244|5.018290|4.451861|22.537177|36.858105| |4.162498|4.833101|5.060822|0.094368|3.052389|2.510144|3.780084|3.816022|5.005963|4.518408|8.773325|7.556508|12.609680|7.497284|4.986070|4.388580|5.007468|26.707989|6.381977|36.858105| |2.822125|3.409998|5.424659|0.109112|3.307807|3.236746|5.590921|7.605252|18.567330|7.794985|7.212217|4.100580|3.186047|2.718937|2.745184|3.244764|4.153260|43.402338|2.256143|2.920544|36.858105| |2.453481|2.913672|4.445093|0.088436|2.808883|2.740271|4.331562|5.323793|11.556069|6.964789|6.471753|3.994675|3.090999|2.720022|2.843762|3.470324|4.372955|50.799617|2.241948|2.741001|16.022378|73.516695| |2.730014|3.188052|5.315896|0.111929|3.359903|3.523740|5.126476|6.540490|10.355562|4.994589|5.382084|3.171178|2.617619|2.269805|2.263546|2.581008|3.134745|29.191097|1.946390|2.498062|12.530880|14.289205|36.858105| |2.244773|2.552318|4.107771|0.085688|2.740703|2.924957|3.719787|4.303332|6.794131|3.834782|4.249796|2.658247|2.240221|2.002161|2.034954|2.322521|2.721186|25.186875|1.737604|2.117698|7.545637|12.352385|12.450669|36.858105| |2.113406|2.338093|3.782407|0.080569|2.604246|2.897705|3.234266|3.596617|5.166091|3.028123|3.535099|2.242354|1.946229|1.752259|1.763577|1.968148|2.256526|19.735801|1.550369|1.879332|4.914025|7.957703|7.559895|12.465611|36.858105| |1.760600|1.922731|3.011692|0.063238|2.119197|2.326149|2.513994|2.714765|3.957314|2.471746|2.931386|1.924321|1.694029|1.557414|1.586838|1.765796|1.973031|16.992670|1.391233|1.624263|3.616880|6.380753|4.603031|6.939708|10.447887|388.023441| |1.669138|1.785958|2.792780|0.059345|2.002619|2.245717|2.247907|2.383769|3.326410|2.102487|2.564558|1.690874|1.516183|1.396901|1.408930|1.541907|1.706992|14.215626|1.264875|1.477449|2.872295|4.928648|3.598348|4.579102|6.861071|75.897834|36.858105| |1.625800|1.736275|2.723917|0.057537|1.999522|2.275499|2.166330|2.230773|3.070495|1.956875|2.414090|1.597173|1.443090|1.332093|1.339002|1.455798|1.604417|13.185901|1.213091|1.414141|2.591672|4.427234|3.179595|3.842520|5.319887|49.069697|13.711652|36.858105| |1.534149|1.615158|2.511808|0.053308|1.860413|2.124177|1.954099|1.999029|2.708434|1.747082|2.187302|1.455662|1.329774|1.231422|1.232277|1.327662|1.453384|11.738794|1.130893|1.313410|2.228098|3.792787|2.672479|3.067353|4.004617|33.410325|7.905243|13.759873|36.858105| |1.487275|1.548972|2.385834|0.051057|1.748518|1.978730|1.839617|1.908805|2.575120|1.668909|2.099642|1.400993|1.285059|1.191682|1.190821|1.278926|1.396327|11.211615|1.097844|1.272734|2.102915|3.578498|2.505900|2.833112|3.649808|29.753757|6.881814|7.978305|13.772043|36.858105| |1.517395|1.580727|2.426191|0.052187|1.746833|1.954600|1.884123|1.996798|2.713395|1.752430|2.191680|1.460101|1.333473|1.235354|1.237166|1.333788|1.459558|11.798774|1.134047|1.315983|2.238190|3.817692|2.686789|3.080871|4.029735|33.404299|7.905276|6.870042|7.909845|13.769798|36.858105| |1.605751|1.693655|2.615729|0.056130|1.860736|2.071026|2.072203|2.227287|3.077209|1.964112|2.419646|1.602844|1.447653|1.336936|1.345149|1.463737|1.612547|13.269403|1.216869|1.417184|2.607097|4.466251|3.202950|3.868285|5.377116|49.046177|13.708937|7.947583|6.869819|7.978046|13.761746|36.858105| |1.371335|1.410171|2.146836|0.045943|1.586774|1.788685|1.626260|1.672119|2.234376|1.468311|1.872108|1.258755|1.167253|1.087299|1.082712|1.152718|1.249159|9.868630|1.010423|1.163598|1.786064|3.041758|2.075158|2.268021|2.769207|21.530541|4.226696|4.776396|7.048646|10.955128|7.047626|4.776213|448.794386| |17.585022|8.719322|9.200682|0.188595|6.357184|4.767709|4.461786|3.848560|4.130456|2.892381|4.444960|2.821680|2.847245|2.393143|2.100506|2.086736|2.371046|16.380796|2.272108|3.449637|2.568388|3.998335|2.540860|2.125085|2.034806|12.140603|1.638604|1.612536|1.532602|1.482726|1.500217|1.574879|11.050183|0.500000| |17.551320|8.793522|9.265521|0.219059|5.137208|4.190910|4.798585|4.668277|4.786801|3.319519|5.168916|3.174795|3.155256|2.588092|2.262004|2.265452|2.620787|18.192638|2.411391|3.855057|2.899673|4.441209|2.849491|2.325088|2.203524|12.942184|1.732392|1.674210|1.582249|1.545736|1.588136|1.680885|11.429765|0.300188|0.500000| |17.590344|8.950952|7.536286|0.149026|4.604953|3.559399|4.171383|3.838817|4.241171|3.131505|5.092469|3.308311|3.505095|2.873475|2.428674|2.356749|2.674485|17.673757|2.759477|4.643253|2.569681|4.054176|2.444073|2.044708|1.917649|11.543820|1.537090|1.495635|1.414984|1.376042|1.405661|1.484485|10.235545|0.302912|0.302785|0.500000| |8.768854|17.624151|12.408897|0.183547|7.476746|4.709793|6.605124|4.885601|5.348427|3.942945|6.447699|3.976557|3.963368|3.158146|2.714962|2.710078|3.178636|21.374786|2.875639|4.840842|3.131619|4.876455|2.900743|2.381288|2.180455|12.970303|1.693309|1.659977|1.545792|1.474332|1.494638|1.597165|10.813159|0.208037|0.172157|0.212050|0.500000| |8.823906|17.683058|12.346420|0.209060|5.646126|4.136033|7.682309|6.864833|6.951538|5.209102|9.358836|5.134915|4.905879|3.631043|3.075450|3.117541|3.831368|25.672885|3.165160|6.162628|3.754570|5.697519|3.357488|2.654951|2.378906|13.898002|1.790856|1.721744|1.592409|1.532432|1.577302|1.702535|11.146551|0.172082|0.211087|0.214023|0.303262|0.500000| |6.828873|7.548017|12.374344|0.213073|17.659516|8.870427|5.629684|4.151061|4.469854|3.013727|4.417195|2.754680|2.660098|2.258837|2.041572|2.078260|2.381608|17.086969|2.096541|3.008044|2.835195|4.368786|2.862750|2.389813|2.295765|13.555831|1.823956|1.825175|1.719824|1.629604|1.625553|1.713850|12.027556|0.234124|0.154589|0.145679|0.214711|0.148496|0.500000| |4.930716|6.653747|12.414999|0.183115|17.623995|8.763477|7.381716|4.672279|5.219362|3.493471|4.987016|3.067090|2.861203|2.422512|2.224823|2.309342|2.685233|19.688189|2.192925|3.090650|3.302231|5.075441|3.260336|2.703113|2.527884|14.847181|1.950107|1.955741|1.809159|1.687210|1.680055|1.795872|12.270322|0.142443|0.117502|0.114288|0.208527|0.146253|0.302411|0.500000| |4.534869|4.734779|9.280725|0.218511|8.793209|17.554110|5.210937|4.303812|4.567793|2.855272|3.913331|2.404928|2.241010|1.932923|1.800459|1.877803|2.158355|16.341836|1.774077|2.419741|3.082890|4.631177|3.426097|2.846037|2.881640|16.372898|2.262870|2.279384|2.152971|2.033159|2.016847|2.119900|14.844392|0.138536|0.126188|0.100487|0.118647|0.110359|0.212024|0.172124|0.500000| |3.795111|4.146718|7.537006|0.148507|8.944913|17.590724|4.619096|3.595920|4.084613|2.635435|3.606978|2.274012|2.133285|1.866611|1.749635|1.820173|2.066983|15.548781|1.722664|2.276977|2.798186|4.327083|3.023337|2.612052|2.622545|15.439299|2.125460|2.191863|2.070229|1.917739|1.868907|1.957552|14.083240|0.117571|0.099024|0.088417|0.114357|0.096874|0.215460|0.211707|0.302687|0.500000| |3.790667|4.436561|9.163331|0.184162|8.722335|17.591606|6.421181|4.843441|5.336995|3.228647|4.256743|2.585516|2.340689|2.020118|1.911869|2.032033|2.362050|18.468722|1.820902|2.443352|3.697156|5.481084|4.173637|3.429101|3.399643|18.884627|2.531156|2.567479|2.352205|2.160408|2.133228|2.290552|15.389321|0.108821|0.102568|0.087496|0.116371|0.108218|0.172577|0.208210|0.300140|0.303089|0.500000| |4.139293|5.644911|12.311373|0.208021|7.562188|6.886180|17.659327|8.809316|9.207781|5.124903|6.508256|3.637673|3.102689|2.577617|2.438310|2.660598|3.257934|26.408016|2.230115|3.146535|5.668330|7.813081|5.639780|4.121635|3.614907|19.638281|2.460201|2.396467|2.139244|1.984117|2.014557|2.225261|13.950420|0.108013|0.110761|0.096937|0.145303|0.150033|0.148450|0.213290|0.156358|0.146181|0.237019|0.500000| |4.743729|7.541212|12.406173|0.183459|6.517205|4.888843|17.673587|8.801682|9.884605|6.742473|9.796082|5.089528|4.238344|3.323913|3.044776|3.297316|4.201546|31.649672|2.790372|4.314140|5.150463|7.553509|4.384723|3.358064|2.882624|16.504271|2.062580|1.994628|1.802768|1.695713|1.732879|1.901306|12.103890|0.116239|0.120333|0.115113|0.205037|0.223835|0.143069|0.199974|0.117482|0.112776|0.141848|0.301504|0.500000| |5.101869|6.629311|9.704663|0.204043|4.594039|3.964419|8.794220|17.665613|12.595113|7.559680|11.065022|5.182459|4.267326|3.278850|2.979532|3.229871|4.172675|31.998931|2.751806|4.464632|5.824605|7.995161|5.016372|3.590783|3.086980|17.152420|2.153034|2.014218|1.829958|1.768144|1.855354|2.047720|12.589784|0.115353|0.153039|0.123142|0.142949|0.239197|0.111869|0.117291|0.109218|0.090444|0.113077|0.173582|0.204416|0.500000| |4.126740|5.007750|9.083764|0.210438|4.760675|4.657445|8.843899|17.668069|12.477339|5.787072|7.051686|3.765436|3.154408|2.592787|2.453468|2.698851|3.356280|28.000604|2.228369|3.200356|7.294400|8.944444|7.809261|4.819670|4.158903|21.278068|2.650914|2.456974|2.195702|2.104894|2.216696|2.485824|14.670230|0.101823|0.124435|0.097285|0.114998|0.149078|0.110272|0.118761|0.130324|0.102694|0.143852|0.218395|0.173898|0.303679|0.500000| |2.092548|2.343666|2.919117|0.055924|1.917557|1.709981|2.346741|2.428369|3.648079|3.339706|4.981414|4.990884|5.632707|8.908774|17.725338|9.002622|5.708221|27.465033|7.121109|4.073385|2.404986|4.456826|2.023563|1.849707|1.619619|10.499837|1.317780|1.255481|1.159813|1.122498|1.164560|1.261395|8.228592|0.052753|0.056205|0.060445|0.066375|0.073337|0.051284|0.055479|0.045494|0.044477|0.048105|0.059795|0.072631|0.070898|0.059912|0.500000| |2.073721|2.380792|3.104562|0.059616|2.021342|1.833664|2.625905|2.798109|4.531047|4.314654|5.781885|5.610984|4.878715|5.592293|8.914464|17.732541|8.852991|44.160697|4.099932|3.517970|3.078743|6.038614|2.472109|2.281507|1.931666|12.525644|1.529694|1.441932|1.312671|1.263986|1.319606|1.451001|9.136314|0.052328|0.056418|0.058025|0.066314|0.074801|0.052713|0.058656|0.048526|0.047286|0.052791|0.067892|0.081001|0.079153|0.068778|0.216204|0.500000| |2.563605|2.737594|3.180615|0.061434|2.060108|1.795288|2.397835|2.465051|3.419367|3.000239|4.891357|4.537460|6.571803|8.802677|5.952390|4.312243|3.970232|20.895281|17.543275|6.279383|2.172506|3.810728|1.893671|1.688245|1.516133|9.664234|1.242216|1.188605|1.111856|1.084588|1.123176|1.202296|8.034929|0.063363|0.068428|0.078304|0.077041|0.086530|0.056873|0.058240|0.048526|0.046547|0.049084|0.059340|0.073069|0.075727|0.060972|0.156809|0.100248|0.500000| |2.223720|2.422590|2.900581|0.055533|1.919281|1.686675|2.231096|2.257390|3.213360|2.832196|4.440652|4.198419|5.570322|8.861697|7.381254|4.815392|4.017207|20.882760|17.600989|4.703386|2.084333|3.731663|1.807587|1.636982|1.464163|9.446378|1.207845|1.159471|1.081953|1.050499|1.084485|1.162489|7.775133|0.056052|0.058944|0.066364|0.069523|0.075080|0.052539|0.055202|0.045115|0.044120|0.046525|0.056265|0.068782|0.067247|0.055966|0.230922|0.114702|0.302733|0.500000| |2.669277|2.928010|3.367818|0.063518|2.220732|1.902307|2.535814|2.497786|3.449499|3.024461|4.966172|4.589803|6.726334|8.798183|5.832867|4.260487|3.965723|20.893099|17.555997|6.563335|2.182248|3.817373|1.901768|1.694257|1.521125|9.691768|1.245512|1.201515|1.122639|1.087139|1.117708|1.195404|8.052457|0.066692|0.069029|0.081545|0.085986|0.090960|0.061458|0.064131|0.050647|0.049673|0.051813|0.062922|0.079435|0.075194|0.061144|0.152010|0.098789|0.302069|0.302613|0.500000| |3.741744|4.037767|4.312453|0.082178|2.682547|2.247932|3.145198|3.190565|4.189963|3.657939|6.539432|5.616675|8.822814|7.055605|4.669645|3.922060|4.180845|22.749206|7.333453|17.624493|2.532167|4.271727|2.209697|1.905848|1.711925|10.644207|1.372450|1.315338|1.229061|1.196244|1.236689|1.324517|8.835757|0.088006|0.097445|0.119633|0.112540|0.134297|0.074755|0.074904|0.060809|0.057327|0.060465|0.074663|0.096797|0.102431|0.076842|0.111101|0.089512|0.225781|0.144172|0.211902|0.500000| |4.515435|5.449481|5.470462|0.098667|3.367227|2.687137|3.985327|3.760601|4.829857|4.223354|7.923273|6.326442|8.825690|6.140220|4.382357|3.928751|4.449999|24.823210|5.555368|17.500937|2.832835|4.697502|2.453759|2.082855|1.859665|11.429831|1.468017|1.416562|1.317246|1.270010|1.304407|1.400552|9.337357|0.105046|0.110113|0.141260|0.164229|0.184606|0.093149|0.096619|0.070905|0.068114|0.071838|0.092130|0.130390|0.118280|0.087473|0.102261|0.089602|0.144076|0.118956|0.175753|0.302775|0.500000| |4.907070|5.656703|5.746758|0.109275|3.303544|2.711181|4.216749|4.437532|5.562989|4.886472|9.754859|7.098095|8.876905|5.668634|4.219118|3.958689|4.718917|26.973758|4.838617|17.588000|3.160632|5.144798|2.718464|2.259436|2.007433|12.164870|1.558811|1.485190|1.379030|1.340598|1.391445|1.500477|9.817420|0.107801|0.130045|0.151018|0.145143|0.218136|0.090143|0.090282|0.073591|0.067191|0.073061|0.094827|0.128993|0.153924|0.102435|0.097254|0.090221|0.138501|0.105898|0.133880|0.303052|0.300904|0.500000| |2.817174|3.199777|5.270855|0.115926|3.260858|3.430886|4.787245|6.559455|9.264263|4.635580|5.202900|3.064053|2.568160|2.220085|2.191354|2.465892|2.974230|26.648465|1.918777|2.490888|8.934171|11.162561|17.522961|8.828545|6.927302|30.481744|3.533483|3.072135|2.637608|2.536423|2.768277|3.282387|16.954189|0.072386|0.083862|0.069833|0.079072|0.094007|0.078531|0.085419|0.096215|0.081225|0.109568|0.138369|0.111741|0.147688|0.244462|0.054516|0.065250|0.052471|0.049336|0.051920|0.061663|0.067209|0.076590|0.500000| |2.933240|3.474270|6.142661|0.128755|3.966159|4.315606|6.046942|6.895040|9.444468|4.641029|5.232157|3.061530|2.567749|2.215479|2.181352|2.449317|2.956872|26.376231|1.916585|2.498209|8.870041|10.909754|17.527010|8.829562|6.938755|30.526756|3.537235|3.257122|2.752630|2.538011|2.654834|3.098420|16.962289|0.076825|0.084149|0.071655|0.087991|0.098620|0.090978|0.106398|0.114128|0.100549|0.150402|0.205071|0.136343|0.140215|0.234713|0.054250|0.064693|0.051643|0.049302|0.052640|0.061198|0.069465|0.075398|0.303248|0.500000| |2.151932|2.472582|3.960405|0.080617|2.699722|2.861704|3.624151|3.967256|6.401842|3.757283|4.154818|2.639121|2.221478|2.001456|2.052483|2.356445|2.743133|25.612097|1.734401|2.080097|6.925617|12.492556|8.860148|17.585015|8.836983|46.558712|4.274592|3.761509|2.979677|2.687412|2.847099|3.505377|17.410884|0.056886|0.060945|0.054729|0.065269|0.071120|0.065199|0.075681|0.075618|0.072031|0.093721|0.113847|0.093481|0.091957|0.117392|0.051964|0.064837|0.046406|0.045602|0.047120|0.051926|0.057316|0.060796|0.173586|0.211304|0.500000| |2.105884|2.368847|3.697848|0.077228|2.444397|2.556500|3.291924|3.901950|6.343626|3.752287|4.138933|2.639527|2.221014|2.004019|2.059602|2.369362|2.754866|25.830254|1.735468|2.075611|6.950115|12.842115|8.871020|17.601417|8.839932|46.446174|4.273237|3.489000|2.838623|2.688151|2.990854|3.781888|17.416691|0.055044|0.060865|0.053924|0.061400|0.069354|0.060181|0.066977|0.069733|0.063909|0.080974|0.097417|0.084341|0.093992|0.118652|0.052166|0.065338|0.046989|0.045612|0.046592|0.052202|0.056030|0.061410|0.211871|0.173726|0.304664|0.500000| |2.144574|2.332736|3.747829|0.081595|2.546668|2.833620|3.127026|3.577273|4.984293|2.929351|3.468284|2.195876|1.919534|1.724353|1.724492|1.910794|2.187692|18.829993|1.532435|1.870066|4.557967|7.241747|6.878930|8.807261|17.576040|56.345594|6.526088|4.896646|3.913775|3.769588|4.356088|5.851202|23.046094|0.057225|0.063047|0.053994|0.059691|0.066055|0.063019|0.067478|0.080322|0.070785|0.090492|0.094553|0.076651|0.087100|0.118280|0.044009|0.051863|0.041941|0.040110|0.041679|0.047539|0.051071|0.055988|0.207133|0.171119|0.173171|0.211243|0.500000| |2.196413|2.435513|4.031211|0.085821|2.847226|3.279594|3.415550|3.633138|5.016772|2.933075|3.479699|2.196414|1.920569|1.723128|1.720438|1.903961|2.181999|18.743688|1.532101|1.874407|4.553158|7.174728|6.885233|8.798531|17.568417|56.366047|6.523443|5.757825|4.315134|3.768038|3.941119|4.949678|23.038707|0.059398|0.063219|0.054867|0.063330|0.067662|0.069016|0.076608|0.090020|0.082629|0.109970|0.109711|0.083475|0.085564|0.117257|0.043888|0.051603|0.041534|0.040110|0.042072|0.047353|0.052080|0.055554|0.171057|0.207771|0.210579|0.173119|0.301782|0.500000| 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