Version2.2 2021-02-06T18:35:32Z 10.1021/jm300687e Gaussian16 RevisionB.01 CFLINN 07-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1,RFO) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1ccc(cc1)C(=O)N2CCC3(CC2)[NH2+][C@H](CS3)C(=O)NCCc4ccccc4OC C35374336 RHF 6-31G(d) (6D,7F) Cc1ccc(cc1)C(=O)N2CCC3(CC2)[NH2+][C@H](CS3)C(=O)NCCc4ccccc4OC C01[X(C25H32N3O3S1)] 186 C1 548 COc1ccccc1CCNC(=O)[C@H]1CSC2([NH2+]1)CCN(CC2)C(=O)c1ccc(cc1)C COc1ccccc1CCNC(=O)[C@H]1CSC2([NH2+]1)CCN(CC2)C(=O)c1ccc(cc1)C COc1ccccc1CCNC(=O)[C@H]2CSC3(CCN(CC3)C(=O)c4ccc(C)cc4)[NH2+]2 InChIKey=JYYWBDPBVSBPMI-OAQYLSRUSA-O InChI=1S/C25H31N3O3S/c1-18-7-9-20(10-8-18)24(30)28-15-12-25(13-16-28)27-21(17-32-25)23(29)26-14-11-19-5-3-4-6-22(19)31-2/h3-10,21,27H,11-17H2,1-2H3,(H,26,29)/p+1/t21-/m1/s1 InChI=1/C25H31N3O3S/c1-18-7-9-20(10-8-18)24(30)28-15-12-25(13-16-28)27-21(17-32-25)23(29)26-14-11-19-5-3-4-6-22(19)31-2/h3-10,21,27H,11-17H2,1-2H3,(H,26,29)/p+1/t21-/m1/s1/fC25H32N3O3S/h26-27H/q+1 Cc1ccc(cc1)C(=O)N2CCC3(CC2)[NH2+][C@H](CS3)C(=O)NCCc4ccccc4OC C01[X(C25H32N3O3S1)] 186 C01 548 COc1ccccc1CCNC(=O)[C@H]1CSC2([NH2+]1)CCN(CC2)C(=O)c1ccc(cc1)C CO[C]1[CH][CH][CH][CH][C]1CC[NH][C](=O)[C@H]1CS[C@@]2([NH2]1)CCN(CC2)C(=O)[C]1[CH][CH][C]([CH][CH]1)C CO[C]1[CH][CH][CH][CH][C]1CCNC(=O)[C@H]2CSC3(CCN(CC3)C(=O)[C]4[CH][CH][C](C)[CH][CH]4)[NH2]2 InChIKey=AUGQSFZHHGQCIF-OAQYLSRUSA-N InChI=1S/C25H32N3O3S/c1-18-7-9-20(10-8-18)24(30)28-15-12-25(13-16-28)27-21(17-32-25)23(29)26-14-11-19-5-3-4-6-22(19)31-2/h3-10,21H,11-17,27H2,1-2H3,(H,26,29)/t21-/m1/s1 InChI=1/C25H32N3O3S/c1-18-7-9-20(10-8-18)24(30)28-15-12-25(13-16-28)27-21(17-32-25)23(29)26-14-11-19-5-3-4-6-22(19)31-2/h3-10,21H,11-17,27H2,1-2H3,(H,26,29)/t21-/m1/s1/f/h26H 3234.4843403973 -1750.6193586 1-A 29666.6343 121 427 548 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1.4298 1.3093 1.5401 1.5953 1.3477 1.3991 1.5261 1.6030 1.5062 1.6835 1.6995 1.0878 1.0979 1.0570 1.0908 1.3919 1.0977 1.0900 1.1117 1.1201 1.0483 1.0981 1.0874 2.2160 2.4680 2.1788 5.6225 5.9044 1.1008 5.6837 5.3914 7.4496 12.1854 1.0763 1.0762 1.0381 1.0328 1.0653 1.0605 1.0649 1.1064 1.1013 1.1024 1.0598 1.1066 1.0617 1.1035 1.0899 1.1031 1.1041 1.1094 1.1106 1.0916 1.0900 1.0924 1.0892 1.0911 1.0905 1.0957 1.0967 1.0947 1.0941 1.0676 1.0827 1.0793 0.0002 0.0004 0.0002 0.0011 0.0023 0.0042 0.0052 0.0092 0.0110 0.0194 0.0201 0.0220 0.0303 0.0369 0.0408 0.0619 0.0615 0.0666 0.0715 0.1096 0.0785 0.1570 0.1439 0.0936 0.1618 0.2283 0.2282 0.3144 0.3099 0.2596 0.4139 0.2421 0.3220 0.3697 0.2714 0.3576 0.3546 0.6192 0.4667 0.5256 0.5802 0.6423 0.2384 0.6162 0.8053 0.9164 0.7240 1.0476 1.1100 1.3364 1.9143 1.0220 1.0041 1.4287 1.4394 1.3855 1.4276 0.6589 1.4033 1.2796 0.5704 2.2033 1.1534 0.8808 2.0447 1.4477 1.1592 1.3944 0.9037 0.6877 0.8117 1.5685 1.7682 1.7677 1.5588 0.9690 1.6996 1.2930 1.1088 0.9627 2.1034 1.0490 0.9774 1.8633 1.3846 2.2288 1.9500 2.5048 1.8286 3.2360 1.2763 2.4875 2.2264 1.5415 2.1550 1.6531 1.5476 2.3160 1.2482 1.3541 1.2957 2.5980 1.7748 1.4334 2.4985 3.3063 1.5010 1.5446 1.6204 1.8335 1.8860 1.5931 2.3270 2.4757 1.9412 1.6107 1.7615 1.6428 1.6550 1.5277 1.6149 1.9078 1.7805 2.1157 2.2383 1.9062 1.9941 2.1890 2.3065 2.1766 2.4458 2.6210 1.6886 1.7197 1.6563 1.7204 2.1996 1.7383 1.7298 1.7678 1.7836 1.6818 1.7710 1.7668 3.6752 4.1514 3.8764 10.2984 11.1471 2.1087 10.9815 10.4726 16.2472 27.0892 6.4728 6.5240 6.3085 6.3068 6.5091 6.5018 6.6384 6.9553 6.9375 6.9555 6.7209 7.0531 6.7673 7.0485 6.9862 7.1305 7.2094 7.2854 7.3303 7.2390 7.2334 7.2545 7.2667 7.2910 7.3142 7.3909 7.4403 7.4588 7.5022 7.8877 8.9086 9.4782 0.0947 0.7918 0.1781 1.4233 0.2649 0.2676 0.7195 1.4278 0.4355 5.4068 3.4414 3.2442 2.7460 3.4696 6.2629 6.5838 6.9936 9.4531 0.3657 2.8240 0.4317 4.1037 2.9316 3.9026 1.6555 6.0392 6.5966 2.5485 8.5129 5.2574 7.6420 8.7225 2.8453 67.2023 3.5773 0.5633 14.4557 8.2958 0.3795 6.0100 8.0148 3.1273 92.6429 5.1772 10.6960 2.9033 14.3723 5.8067 1.9341 0.3121 1.6841 5.7566 0.5978 0.6752 6.3748 4.9244 2.2440 0.7986 5.4946 71.6794 77.6816 5.4438 2.1179 3.5490 7.5333 8.0112 17.4678 14.0487 17.4778 1.9825 3.4868 44.9320 1.2905 4.9812 9.4389 6.8512 31.5200 17.7219 6.5560 0.5503 9.5184 3.2608 0.5195 2.0770 11.8260 3.0646 5.8261 13.4598 32.6544 53.4463 11.0301 37.7546 146.7445 1.5664 17.2681 5.9452 20.5091 32.9337 3.7645 7.9227 56.8292 19.4907 9.9706 1.2348 1.9805 38.2157 20.7430 12.8547 2.8279 84.2789 354.4231 21.7184 152.6019 85.0783 171.4461 6.1641 150.9145 16.4414 3.5276 5.6962 24.2534 10.8551 4.7799 5.3693 347.9560 45.8097 5.1077 67.4468 83.6875 19.1318 33.3990 37.2938 9.8330 18.6050 7.1234 10.6406 7.0892 7.1530 21.8978 11.9926 5.2110 5.6343 37.1670 38.4017 75.0249 5.2101 446.0424 4.3881 17.4430 59.5428 37.0549 71.4552 299.8496 316.7745 17.5211 74.7037 24.8456 50.6608 15.8635 26.7264 15.5308 13.3303 19.1956 11.7731 7.2536 34.9834 20.8139 19.0658 3.3166 10.7618 35.6364 0.2509 5.7346 7.0186 12.7636 0.4704 11.6124 11.5505 8.4253 13.3118 22.3049 3.2074 9.9025 159.1729 74.5741 52.9502 1.6245 0.7798 0.3272 1.6070 0.9885 1.6828 2.9901 4.2736 0.1794 0.9844 2.7324 1.4343 1.9960 1.5650 2.0757 0.4564 0.5748 1.2948 0.6445 0.9181 0.3978 1.9983 0.5729 1.5703 2.1138 0.6905 1.8315 2.5153 1.1434 1.7586 0.8741 2.0678 2.7883 1.2593 0.6968 1.0384 1.7678 3.5510 0.5273 1.1408 0.9636 3.7071 1.2872 2.6557 2.4057 2.5309 2.4090 2.4145 5.0293 1.6857 7.1644 2.0826 0.7315 8.4150 1.1761 12.4690 9.2517 2.9517 3.9941 10.8195 0.7627 25.9529 14.9066 2.3484 1.1317 10.7461 1.3688 2.6088 1.4443 3.8917 2.3438 3.9018 1.1694 7.6042 2.5319 0.6694 10.2724 4.2232 3.7390 1.7772 4.5375 0.4980 0.1697 0.9764 1.8101 6.7409 26.6411 9.4071 2.7459 12.0869 0.0222 2.7116 4.3984 0.5273 9.0659 2.0202 7.6572 19.5351 4.5039 6.5151 10.2728 1.4673 4.3152 3.5522 0.9734 10.9285 10.6936 7.2106 2.7260 10.3625 12.6389 6.7548 11.0069 8.4955 5.2398 10.8608 0.5253 4.3590 2.8102 12.8148 3.7952 0.4234 0.5860 18.5772 5.8409 6.9583 10.5612 3.5492 1.4710 12.8687 14.1219 5.5927 9.6809 29.2565 20.2806 17.5343 10.9772 3.8873 4.2971 8.5527 5.0124 20.7959 20.8219 10.9245 7.2733 4.2296 2.2758 3.5554 9.8183 9.7968 41.3989 148.1057 8.3076 48.9143 22.9234 108.1988 207.5403 99.7565 81.6958 68.4266 73.5707 48.2136 107.9973 32.9927 91.1598 50.4993 47.7979 65.7867 47.2361 37.1456 89.5183 62.7422 24.8331 115.9339 50.3856 63.0219 47.5969 88.6470 73.9335 101.4304 150.6262 82.9850 141.2400 37.9136 24.4611 36.6355 0.7496 0.7468 0.7418 0.7392 0.7008 0.7102 0.7315 0.7288 0.6982 0.6977 0.7496 0.7497 0.6775 0.7024 0.6948 0.6063 0.1825 0.7298 0.7293 0.6421 0.7416 0.4358 0.3305 0.4909 0.3043 0.6980 0.6746 0.7139 0.7083 0.2534 0.7499 0.7481 0.1502 0.6165 0.7313 0.5076 0.0737 0.7273 0.5506 0.7345 0.7274 0.2158 0.4622 0.1351 0.6990 0.7019 0.0495 0.5916 0.3870 0.3983 0.7186 0.5001 0.5628 0.0268 0.3406 0.1134 0.1166 0.2956 0.1674 0.2030 0.7387 0.0806 0.2882 0.1659 0.2461 0.5089 0.6055 0.5248 0.1861 0.4419 0.6186 0.4726 0.1709 0.5028 0.4571 0.2011 0.2389 0.4464 0.4478 0.7431 0.6846 0.3633 0.6798 0.6508 0.1613 0.5666 0.0987 0.7431 0.3913 0.2968 0.6438 0.7486 0.6229 0.6501 0.3873 0.5959 0.7367 0.1315 0.7476 0.7070 0.1893 0.3496 0.7084 0.4483 0.6619 0.1870 0.4502 0.6919 0.5499 0.2971 0.3383 0.7499 0.2261 0.1944 0.6779 0.5144 0.7369 0.7265 0.6113 0.5262 0.7042 0.3821 0.7209 0.2775 0.7484 0.6313 0.4600 0.7499 0.7469 0.5905 0.4465 0.5059 0.7141 0.6511 0.7488 0.6959 0.5446 0.6976 0.7441 0.7455 0.7210 0.7500 0.6161 0.6452 0.4677 0.3625 0.7016 0.6410 0.3949 0.4500 0.6783 0.4730 0.2369 0.1954 0.3460 0.2296 0.0544 0.0167 0.1145 0.0692 0.1902 0.7373 0.7500 0.7430 0.0780 0.6701 0.1341 0.7486 0.3363 0.7123 0.5808 0.6157 0.7049 0.3260 0.4554 0.3180 0.7125 0.4374 0.7459 0.1389 0.2257 0.1907 0.1607 0.0705 0.3611 0.1625 0.8569 0.8551 0.8518 0.8500 0.8241 0.8306 0.8449 0.8431 0.8223 0.8219 0.8569 0.8569 0.8077 0.8252 0.8199 0.7549 0.3086 0.8438 0.8435 0.7820 0.8516 0.6070 0.4968 0.6585 0.4666 0.8222 0.8057 0.8331 0.8292 0.4043 0.8571 0.8559 0.2612 0.7628 0.8448 0.6734 0.1373 0.8421 0.7102 0.8470 0.8422 0.3550 0.6322 0.2381 0.8229 0.8249 0.0943 0.7434 0.5581 0.5697 0.8363 0.6668 0.7202 0.0523 0.5081 0.2036 0.2088 0.4564 0.2868 0.3375 0.8497 0.1492 0.4475 0.2846 0.3949 0.6746 0.7542 0.6883 0.3138 0.6129 0.7643 0.6419 0.2920 0.6691 0.6274 0.3348 0.3857 0.6173 0.6186 0.8526 0.8128 0.5330 0.8094 0.7885 0.2779 0.7233 0.1796 0.8526 0.5625 0.4578 0.7833 0.8562 0.7676 0.7880 0.5583 0.7468 0.8484 0.2325 0.8556 0.8283 0.3183 0.5181 0.8293 0.6191 0.7966 0.3151 0.6209 0.8179 0.7096 0.4581 0.5055 0.8571 0.3688 0.3256 0.8080 0.6794 0.8485 0.8416 0.7588 0.6896 0.8264 0.5530 0.8378 0.4344 0.8561 0.7740 0.6301 0.8571 0.8551 0.7425 0.6174 0.6719 0.8332 0.7887 0.8564 0.8207 0.7052 0.8219 0.8533 0.8542 0.8379 0.8571 0.7624 0.7843 0.6373 0.5321 0.8246 0.7812 0.5662 0.6207 0.8083 0.6422 0.3831 0.3270 0.5141 0.3735 0.1031 0.0328 0.2055 0.1294 0.3196 0.8488 0.8571 0.8526 0.1448 0.8024 0.2364 0.8562 0.5034 0.8320 0.7348 0.7621 0.8269 0.4917 0.6258 0.4825 0.8321 0.6086 0.8545 0.2439 0.3683 0.3204 0.2769 0.1318 0.5306 0.2796 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 55 56 57 58 59 60 61 62 63 64 6 6 6 6 6 6 6 6 8 7 6 6 6 6 6 7 1 1 6 1 6 16 6 8 7 6 6 6 6 6 6 6 6 8 6 1 1 1 1 1 1 1 1 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 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 1.00783 12.00000 31.97207 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 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 5462.6593 49517.4343 52879.5729 0.99999 -0.00322 0.00364 0.00325 0.99996 -0.00819 -0.00361 0.00820 0.99996 1 0.01586 0.00175 0.00164 0.33038 0.03645 0.03413 13.12 15.67 25.04 27.60 40.47 53.99 60.56 77.59 93.64 115.47 126.80 132.97 144.91 175.56 183.03 219.81 234.24 273.89 305.65 338.72 369.18 387.13 390.17 411.66 419.21 469.15 498.17 506.02 520.59 542.58 558.41 563.33 576.38 643.30 656.00 663.07 677.17 713.16 729.24 747.68 759.91 772.53 805.85 813.04 867.43 883.93 904.43 926.55 931.78 977.57 1002.05 1035.10 1059.34 1071.07 1128.34 1144.65 1168.92 1179.02 1220.25 1229.23 1232.56 1247.01 1263.93 1266.92 1315.57 1326.75 1336.18 1342.92 1360.37 1384.36 1405.14 1422.48 1448.87 1473.19 1514.80 1538.55 1553.72 1562.27 1582.60 1583.50 1596.67 1603.04 1607.22 1608.73 1612.57 1625.19 1638.37 1654.09 1658.73 1684.61 1688.71 1698.54 1715.51 1734.47 1758.09 1800.34 1807.45 1845.46 1859.67 1865.77 1879.52 1880.33 1890.09 1896.09 1899.14 1909.84 1922.08 1932.30 1953.68 1979.48 1995.22 2028.56 2042.35 2046.71 2061.60 2065.74 2075.44 2099.47 2101.78 2117.50 2134.11 2165.20 2185.83 2196.92 2220.27 2229.29 2237.77 2244.92 2248.40 2253.26 2259.30 2327.76 2335.38 2345.88 2346.43 2354.03 2356.35 2358.77 2361.28 2363.70 2365.29 2374.17 2380.48 2389.25 2413.94 2431.07 2500.20 2536.82 2575.50 2594.30 2605.45 2612.43 2768.16 2794.77 4596.80 4615.00 4620.66 4632.06 4633.28 4641.12 4679.96 4699.71 4704.60 4708.23 4720.28 4732.17 4732.42 4737.30 4745.67 4765.55 4789.86 4803.34 4815.65 4827.07 4828.75 4830.31 4841.49 4845.44 4854.54 4868.28 4882.29 4892.71 4908.33 5094.91 5376.62 5554.80 0.586540 0.615144 0.616088 0.520447 -1750.032819 -1750.004215 -1750.003271 -1750.098912 3.207815D-04 MUNgauss RevisionA2.1 retrievium 06-Feb-2021 DUDE Cc1ccc(cc1)C(=O)N2CCC3(CC2)[NH2+][C@H](CS3)C(=O)NCCc4ccccc4OC C35374336 RHF 6-31G(d) (6D,10F) C1 454.216439 |X|Y|Z| 162.368749 50.431529 27.562257 60.884459 27 6 7 16 23 3 1 |36.858105| |12.618704|36.858105| |7.539933|13.706821|36.858105| |5.010428|7.893101|13.763055|36.858105| |4.420283|6.803279|7.918384|13.713343|36.858105| |5.019400|7.891786|6.891423|7.948431|13.689548|36.858105| |7.557997|13.672036|7.970834|6.894361|7.924079|13.803044|36.858105| |3.284723|4.439844|5.024989|7.535028|12.762426|7.696376|5.076209|36.858105| |2.948869|3.820996|4.057914|5.384849|8.099417|6.668686|4.529110|15.900086|73.516695| |2.876583|3.708655|4.376122|6.371092|7.699916|5.193782|3.938531|13.685738|15.053869|53.358707| |2.374824|2.919640|3.313477|4.359794|5.035838|3.913467|3.107240|7.886984|12.739239|17.871663|36.858105| |2.159264|2.599029|2.831301|3.526438|4.141250|3.506620|2.824172|5.892934|10.436302|10.485093|12.427390|36.858105| |2.151222|2.563514|2.794692|3.407147|3.850497|3.305176|2.742133|4.918023|8.013582|8.849470|7.484482|12.401796|36.858105| |2.531217|3.090269|3.414627|4.248414|4.803724|4.005482|3.292345|5.794814|8.512545|10.510452|6.570851|7.532920|12.433019|36.858105| |2.872765|3.635656|4.316482|5.911255|6.324187|4.616352|3.736146|7.678834|9.739862|17.889837|7.889271|6.525735|7.439029|12.388632|36.858105| |1.952680|2.278482|2.522699|3.014191|3.202553|2.741834|2.360032|3.879561|6.296796|7.030412|6.115469|7.639965|12.432998|7.606416|6.057342|53.358707| |1.990599|2.309862|2.573582|3.038796|3.143433|2.693786|2.357833|3.643679|5.768257|6.517383|5.110724|5.773983|9.106543|7.676889|6.173052|25.750212|0.500000| |1.952810|2.283903|2.566446|3.102250|3.246830|2.724975|2.343368|3.993356|6.466771|7.496682|7.048777|7.580456|8.959504|6.350151|6.024093|25.451321|0.323451|0.500000| |1.700483|1.943914|2.108786|2.445190|2.597787|2.306297|2.020335|3.071898|5.216499|5.131265|4.492227|5.754744|7.509569|5.031255|4.120092|17.239556|0.255578|0.260591|36.858105| |1.638216|1.852661|2.004806|2.286913|2.390510|2.142967|1.908312|2.737877|4.604490|4.489552|3.713980|4.473087|5.900252|4.517778|3.724337|12.377855|0.244925|0.195121|17.631484|0.500000| |1.670568|1.907833|2.025556|2.332059|2.550696|2.326660|2.024463|3.034176|5.333016|4.819724|4.192407|5.938554|7.358769|4.791081|3.731164|10.530044|0.169026|0.169049|12.381988|0.244856|36.858105| |1.905598|2.207411|2.319925|2.689549|3.028286|2.789170|2.386643|3.603456|6.232220|5.634757|4.540466|6.761832|10.469311|6.885927|4.561814|9.917903|0.173821|0.151653|7.141221|0.169567|10.543166|388.023441| |1.590949|1.807673|1.971253|2.279390|2.391233|2.115307|1.864104|2.831780|4.885885|4.688377|4.279348|4.997078|5.323342|3.904592|3.546357|10.633051|0.171539|0.233070|12.385988|0.244344|7.367066|33.782104|36.858105| |1.663779|1.903154|2.103956|2.465261|2.564697|2.224880|1.950326|3.081251|5.282262|5.234136|4.993838|5.320797|5.204153|3.944334|3.828908|10.111416|0.163663|0.276708|8.072087|0.172210|5.538559|29.635860|15.773293|73.516695| |1.434503|1.608890|1.734509|1.969349|2.060082|1.858577|1.658882|2.388888|4.184062|3.802681|3.352081|3.855953|4.028420|3.131019|2.853850|7.083740|0.125134|0.147391|7.842638|0.193854|6.168015|28.277274|14.398191|15.016738|53.358707| |1.335276|1.486422|1.601546|1.803692|1.870434|1.694250|1.524557|2.147807|3.793979|3.358153|2.938326|3.206616|3.190037|2.601301|2.463825|5.297667|0.096713|0.115114|4.972634|0.127902|4.262625|21.933572|7.749810|11.885226|17.643759|36.858105| |1.282129|1.415917|1.532238|1.709033|1.740962|1.575828|1.435117|1.959656|3.414230|3.060342|2.592984|2.727032|2.778320|2.365197|2.283461|4.662301|0.089379|0.101754|4.129786|0.113874|3.431364|18.855782|5.770227|9.568970|10.405331|12.446147|36.858105| |1.189050|1.303683|1.405158|1.553689|1.577148|1.437802|1.318492|1.759267|3.089678|2.696862|2.260834|2.331880|2.321514|2.021898|1.982478|3.726922|0.071945|0.081404|3.145654|0.086038|2.756260|15.792453|4.087070|7.178000|6.774844|7.562591|12.600014|36.858105| |1.191000|1.303944|1.412113|1.559579|1.570321|1.425878|1.311267|1.745022|3.060325|2.668930|2.228663|2.232963|2.188740|1.937095|1.942201|3.476011|0.067414|0.077355|2.806364|0.075922|2.457540|14.534609|3.580959|6.687641|5.458886|5.511238|7.549164|13.769885|36.858105| |1.109789|1.206903|1.300156|1.423738|1.431569|1.310294|1.212583|1.576745|2.780618|2.374228|1.958322|1.952280|1.901261|1.706450|1.717528|2.941935|0.057363|0.064772|2.340734|0.063466|2.107893|12.740900|2.863655|5.316853|4.301030|4.093639|5.001779|7.873412|13.722167|36.858105| |1.041078|1.127662|1.205733|1.313405|1.327128|1.225470|1.137112|1.456335|2.581224|2.172588|1.781871|1.802508|1.763542|1.583515|1.575629|2.695612|0.052620|0.058356|2.171609|0.059292|1.998393|12.071916|2.602170|4.690292|3.995853|3.762080|4.435508|6.845156|7.987387|13.813775|36.858105| |1.038257|1.125750|1.199400|1.307570|1.328954|1.231074|1.140092|1.461949|2.594360|2.183222|1.794435|1.849666|1.827110|1.625661|1.593662|2.801255|0.054566|0.059889|2.312652|0.063611|2.145457|12.741889|2.771021|4.836862|4.423806|4.245738|5.012227|7.883401|6.898551|7.920090|13.712065|36.858105| |1.104025|1.203461|1.285853|1.410715|1.437927|1.325592|1.221104|1.593259|2.817438|2.405994|1.995648|2.082688|2.077047|1.820924|1.768211|3.248854|0.062970|0.069389|2.755881|0.076089|2.515328|14.527692|3.400989|5.797066|5.704459|5.879164|7.542140|13.607611|7.963282|6.853491|7.940061|13.760302|36.858105| |1.096663|1.195212|1.270626|1.392451|1.427760|1.323253|1.218159|1.581880|2.800831|2.383764|1.971499|2.102618|2.127293|1.852112|1.766161|3.318235|0.064332|0.069365|2.898199|0.081182|2.696463|15.307610|3.494584|5.680097|6.135255|5.987822|6.926514|8.169152|5.294903|4.610197|5.196864|7.880531|14.063283|73.516695| |1.020981|1.106249|1.168159|1.270634|1.304246|1.219755|1.128922|1.433592|2.548066|2.133473|1.743596|1.861606|1.884129|1.661070|1.580172|2.872010|0.056066|0.059359|2.471080|0.069573|2.368734|13.775456|2.846287|4.648789|4.790012|4.262063|4.594265|5.242220|3.989088|3.790980|4.520538|6.739940|7.983749|24.120893|36.858105| |17.567670|8.848830|5.738824|4.240218|3.960099|4.657928|6.924951|3.034475|4.906717|3.641462|2.234047|2.076915|2.093022|2.464999|2.714112|2.573614|0.053668|0.051989|1.658921|0.044597|1.643474|13.440166|1.540466|2.837789|1.899023|1.294600|1.241814|1.150512|1.146952|1.069337|1.007284|1.008267|1.072676|1.902626|0.999593|0.500000| |17.544788|8.873376|6.056997|4.371731|3.975947|4.546289|6.523505|3.053487|5.009053|3.612711|2.236369|2.030422|1.992213|2.292737|2.586102|2.470538|0.050986|0.050697|1.595776|0.042584|1.573434|12.621015|1.507373|2.808478|1.859719|1.280683|1.228999|1.146702|1.152169|1.078510|1.012801|1.007659|1.067158|1.880469|0.986878|0.302279|0.500000| |17.589254|8.835918|7.197337|4.733929|3.953627|4.174700|5.584402|3.025839|4.782344|3.734607|2.277934|2.062221|2.074725|2.439601|2.791941|2.607947|0.054721|0.053411|1.668493|0.044922|1.621450|13.029192|1.566315|2.917111|1.923798|1.318782|1.275857|1.184256|1.189334|1.108607|1.038087|1.033174|1.097774|1.934550|1.012439|0.301451|0.301884|0.500000| |6.983648|8.912413|17.716200|8.948652|5.644445|4.961718|5.655972|4.093630|6.035722|5.168128|2.984533|2.557415|2.550905|3.065379|3.842877|3.226710|0.067847|0.067411|1.997424|0.053220|1.896091|15.172566|1.883878|3.581876|2.267524|1.548399|1.497267|1.378504|1.392078|1.284837|1.189261|1.178798|1.260258|2.206359|1.141463|0.146643|0.159171|0.219411|0.500000| |4.092087|5.634119|8.944318|17.717584|8.894511|5.644349|4.963512|6.918481|8.842337|9.442518|4.742472|3.655706|3.534979|4.338811|6.496074|4.411342|0.091253|0.094994|2.587626|0.067126|2.404921|19.275522|2.442568|4.780452|2.843462|1.917929|1.828864|1.657794|1.674019|1.520349|1.391506|1.379559|1.491645|2.602017|1.327059|0.097931|0.101723|0.112756|0.216831|0.500000| |4.093885|5.625441|4.963658|5.655766|8.925314|17.739512|8.926442|7.186014|12.951701|6.596084|3.874542|3.628610|3.350339|3.922249|4.229095|3.698783|0.073059|0.074337|2.321679|0.059536|2.399581|20.681960|2.122348|3.933664|2.551624|1.705408|1.570761|1.433862|1.415022|1.301772|1.222987|1.233223|1.328318|2.367094|1.230594|0.110046|0.106658|0.096076|0.107712|0.124175|0.500000| |7.018632|8.903760|5.657721|4.962570|5.645009|8.959892|17.710508|4.140632|6.945294|4.505992|2.725401|2.547690|2.481007|2.912431|3.166942|2.916341|0.059354|0.058720|1.868423|0.049237|1.894727|15.850031|1.725057|3.180923|2.111345|1.429807|1.345479|1.241325|1.231818|1.144175|1.078466|1.083288|1.156907|2.057634|1.078355|0.202499|0.180233|0.141195|0.124182|0.107695|0.215912|0.500000| |2.230336|2.690498|3.103853|3.992876|4.262576|3.351209|2.774837|5.847299|9.288510|12.552156|17.515992|8.740168|6.634039|5.760676|7.117512|9.036147|0.154567|0.246101|4.783043|0.109898|4.115556|29.489779|4.831852|10.882487|4.987467|3.234967|2.889639|2.493550|2.481223|2.149183|1.926551|1.927888|2.157025|3.745024|1.839372|0.058091|0.058397|0.060391|0.079969|0.126428|0.090294|0.067924|0.500000| |2.324939|2.844575|3.181441|4.119133|4.831405|3.860628|3.058821|7.578186|14.438594|12.514163|17.692224|8.897036|5.498739|4.918510|5.709083|6.363046|0.111130|0.147220|3.779954|0.088182|3.658498|27.375782|3.768427|7.815103|4.186625|2.788545|2.450779|2.184536|2.175905|1.935079|1.762975|1.764069|1.941090|3.386678|1.694001|0.060460|0.061798|0.061508|0.079475|0.122016|0.108162|0.075123|0.304078|0.500000| |1.933156|2.280382|2.466658|2.989408|3.407261|2.965054|2.455047|4.572881|8.434433|7.622861|8.821582|17.573792|8.757679|5.486840|4.896475|9.729545|0.145769|0.206490|6.301999|0.129712|6.699376|44.315011|5.957323|11.264459|6.191429|3.749080|3.050850|2.588904|2.455611|2.128954|1.965223|2.027510|2.302947|4.137628|2.040947|0.051736|0.050978|0.051538|0.062868|0.086627|0.085507|0.062413|0.212230|0.213019|0.500000| |2.224825|2.690999|2.854844|3.522020|4.349018|3.836445|3.017764|6.279632|12.246312|9.432298|8.902560|17.609034|8.955700|6.740708|5.711256|7.603903|0.127593|0.148286|4.617380|0.104940|5.192293|46.233148|4.021191|7.367091|4.494579|2.809442|2.405527|2.097352|2.010290|1.784818|1.665455|1.710902|1.906117|3.438689|1.737942|0.059856|0.058303|0.058202|0.070493|0.097509|0.115192|0.076357|0.173356|0.218156|0.303026|0.500000| |2.433571|2.897424|3.184525|3.784268|4.049071|3.498256|3.015909|4.484497|6.747236|7.612955|4.916028|5.490088|8.803784|17.529818|8.756097|9.676523|0.233543|0.158468|4.948828|0.132459|4.572683|45.782034|3.739678|6.527921|4.156950|2.524572|2.339785|1.990535|1.896370|1.669996|1.554728|1.602255|1.798411|3.271118|1.654661|0.066512|0.060823|0.066021|0.081264|0.107791|0.094128|0.075080|0.129063|0.108127|0.123117|0.138431|0.500000| |2.670991|3.292333|3.502711|4.292639|5.187856|4.567935|3.656879|6.131065|9.265608|9.413402|5.722448|6.736558|8.978155|17.562976|8.873787|7.587742|0.151794|0.133942|4.198947|0.105845|4.338447|47.229612|3.351917|5.955334|3.795246|2.354075|2.132280|1.850627|1.773951|1.580445|1.478407|1.519187|1.688305|3.063806|1.562644|0.073193|0.067043|0.070179|0.085259|0.115003|0.128590|0.090577|0.132430|0.128161|0.138270|0.196262|0.303887|0.500000| |3.344380|4.355072|5.327507|7.393856|7.354675|5.272330|4.360777|7.211167|8.978064|12.413952|5.688610|4.895788|5.488084|8.901770|17.692281|6.321265|0.136329|0.126523|3.418412|0.088749|3.166024|27.642936|2.977762|5.627464|3.369762|2.171552|2.041618|1.795978|1.766587|1.578884|1.455320|1.468784|1.616282|2.871098|1.458164|0.087469|0.081418|0.090510|0.128905|0.214747|0.126907|0.099912|0.144837|0.127583|0.107818|0.128041|0.212265|0.218247|0.500000| |2.641707|3.238916|3.911773|5.123693|4.984280|3.774215|3.209715|5.751331|7.875061|12.520472|7.093047|5.709829|6.592243|8.751595|17.508621|8.920380|0.196642|0.194223|4.327233|0.110208|3.664219|29.593450|3.819648|7.532657|4.116456|2.617276|2.468156|2.125078|2.093518|1.834528|1.666773|1.678911|1.870614|3.297920|1.645524|0.068973|0.066512|0.072873|0.101527|0.169160|0.096016|0.076643|0.212781|0.144950|0.128241|0.131943|0.211779|0.173301|0.304587|0.500000| |1.551584|1.749538|1.841651|2.083482|2.256704|2.092701|1.850187|2.611426|4.601744|4.040797|3.388391|4.461989|5.359053|3.951052|3.149957|7.767327|0.138259|0.130545|8.770548|0.225553|17.632401|56.696933|6.073936|8.097096|7.993269|4.125141|3.372413|2.720043|2.383468|2.058185|1.980768|2.158186|2.539750|4.970284|2.487878|0.042644|0.040667|0.041932|0.048190|0.059366|0.059976|0.048553|0.093054|0.084254|0.136186|0.113883|0.109212|0.102122|0.076622|0.086444|0.500000| |1.635461|1.869628|1.978908|2.284777|2.523514|2.308680|1.996348|3.054355|5.529740|4.772700|4.335700|6.273560|6.431055|4.268956|3.498281|8.629811|0.137186|0.155112|8.722936|0.175168|17.634090|56.039076|7.176345|10.090210|8.511318|4.512686|3.458597|2.828948|2.530435|2.178396|2.067892|2.217627|2.590252|4.905600|2.421591|0.044540|0.043108|0.043912|0.051313|0.065329|0.066780|0.052021|0.116666|0.108989|0.223017|0.154994|0.108703|0.110348|0.082499|0.094657|0.302016|0.500000| |1.390872|1.552138|1.660412|1.869208|1.959458|1.787814|1.604097|2.246081|3.935965|3.525882|3.026561|3.542283|3.832296|3.017830|2.686455|6.528466|0.119033|0.127922|7.509277|0.206382|6.491596|28.935076|9.494591|10.848973|26.027998|8.983483|6.410807|4.429708|3.533923|2.872375|2.743949|3.099354|3.974940|8.073486|3.646906|0.037792|0.036750|0.038048|0.044284|0.054594|0.050268|0.041895|0.089618|0.077104|0.113085|0.086458|0.083293|0.075568|0.065555|0.078132|0.192170|0.172948|0.500000| |1.373730|1.535992|1.660885|1.883208|1.957419|1.762254|1.577117|2.273133|4.045112|3.560260|3.190619|3.409155|3.241458|2.636477|2.547927|5.280202|0.094651|0.119187|4.661516|0.114743|4.049467|21.484754|7.346552|13.245681|12.530528|17.651639|8.805109|6.802972|5.687294|4.245543|3.765781|4.031933|5.192885|8.681398|3.678924|0.036825|0.036714|0.037620|0.044524|0.055852|0.049283|0.040962|0.098737|0.085585|0.113069|0.082377|0.069751|0.066345|0.061991|0.075135|0.104632|0.123506|0.181005|0.500000| |1.262759|1.398660|1.493490|1.669493|1.740429|1.595622|1.440863|1.986620|3.545770|3.047388|2.634880|2.910511|2.882188|2.371860|2.226378|4.581871|0.084319|0.096785|4.278823|0.111771|3.977586|20.614238|5.863401|8.945490|12.572648|17.644969|8.816482|6.934307|4.942946|3.926099|3.828993|4.556197|6.390564|12.852690|5.084484|0.034135|0.033738|0.034562|0.040052|0.048850|0.044897|0.037781|0.078563|0.070379|0.094237|0.072667|0.064041|0.060673|0.055093|0.064670|0.111174|0.119140|0.227232|0.302152|0.500000| |1.248219|1.372547|1.479054|1.638944|1.668014|1.519378|1.390534|1.860087|3.228901|2.890469|2.405128|2.562183|2.682310|2.304664|2.192545|4.496362|0.088058|0.094975|4.066509|0.117999|3.404231|18.729395|5.249405|8.200342|9.630920|8.879646|17.567409|8.900595|5.757904|4.245756|3.989729|4.689437|6.995367|13.395250|5.007461|0.033729|0.033159|0.034545|0.040192|0.048473|0.042084|0.036327|0.073445|0.062668|0.078431|0.063367|0.064341|0.057878|0.054882|0.065602|0.096037|0.092728|0.188018|0.173783|0.210542|0.500000| |1.348231|1.493448|1.631371|1.827933|1.844712|1.652052|1.503870|2.075912|3.574549|3.290335|2.783904|2.858606|2.929554|2.516731|2.471894|5.061810|0.098174|0.113831|4.305711|0.118796|3.407132|19.167120|6.090847|10.913890|9.428439|8.889926|17.562568|8.922962|7.270008|4.763281|3.993463|4.198474|5.614825|8.946961|3.681475|0.036130|0.035811|0.037403|0.044453|0.054912|0.045399|0.038937|0.088313|0.072314|0.087668|0.069027|0.069274|0.062149|0.061106|0.075698|0.090668|0.093908|0.156582|0.214361|0.173916|0.302329|0.500000| |1.260129|1.384891|1.511780|1.678476|1.679596|1.511003|1.386721|1.871155|3.258841|2.892058|2.423179|2.381255|2.325877|2.065564|2.101415|3.738903|0.072606|0.084992|2.948379|0.079164|2.524330|15.066020|3.805063|7.445410|5.513446|5.301894|7.026342|8.965418|17.698781|8.926817|5.671159|4.963812|5.657714|7.602696|3.330814|0.033572|0.033819|0.035027|0.041493|0.050493|0.041434|0.035999|0.076344|0.065496|0.072397|0.058911|0.055996|0.052099|0.052861|0.063681|0.066893|0.071885|0.096922|0.159160|0.124774|0.147324|0.222729|0.500000| |1.104614|1.198688|1.293757|1.413051|1.413268|1.292442|1.199735|1.549420|2.730193|2.323691|1.904645|1.870353|1.810329|1.642489|1.672513|2.777688|0.054366|0.061465|2.164849|0.058523|1.952973|12.011766|2.609004|4.932407|3.802367|3.473477|4.084238|5.621394|8.895817|17.733523|8.914619|5.633507|4.943137|6.505241|3.133391|0.029486|0.029893|0.030707|0.035639|0.042012|0.035560|0.031426|0.058138|0.052600|0.056205|0.047635|0.044552|0.042332|0.042898|0.049681|0.052625|0.056025|0.070584|0.102166|0.091658|0.098007|0.113269|0.215198|0.500000| |0.991179|1.069123|1.139677|1.235107|1.246437|1.156157|1.077169|1.360040|2.415900|2.012375|1.637890|1.650116|1.610320|1.458673|1.455808|2.431035|0.047618|0.052427|1.937516|0.052929|1.802765|11.049669|2.275741|4.110773|3.438746|3.121738|3.547666|4.937988|5.661743|8.929982|17.722466|8.942529|5.656966|7.458576|3.923272|0.026649|0.026856|0.027463|0.031274|0.036246|0.032058|0.028452|0.048869|0.045250|0.049659|0.042680|0.039779|0.038045|0.037574|0.042600|0.049693|0.051820|0.066253|0.087453|0.088786|0.090805|0.090815|0.124397|0.214383|0.500000| |0.987118|1.066499|1.130598|1.226931|1.249405|1.164712|1.081857|1.368456|2.435518|2.027853|1.655631|1.715342|1.697964|1.518062|1.481409|2.571426|0.050230|0.054430|2.121279|0.058593|2.002501|11.991956|2.481978|4.288740|3.944361|3.630007|4.081392|5.612995|4.969301|5.655086|8.944391|17.767108|8.887917|12.545249|7.506540|0.026696|0.026645|0.027262|0.030852|0.035779|0.032488|0.028660|0.048935|0.045307|0.052012|0.044468|0.041643|0.039670|0.038115|0.043076|0.056486|0.057465|0.078471|0.095281|0.110967|0.110608|0.096432|0.107777|0.124299|0.217210|0.500000| |0.999427|1.082395|1.139914|1.239286|1.276137|1.197094|1.107396|1.404620|2.513267|2.076360|1.701420|1.813894|1.810831|1.596431|1.523419|2.721205|0.052774|0.056423|2.317746|0.064258|2.258143|13.228659|2.666837|4.412698|4.417869|3.947454|4.035656|4.707440|3.769803|3.720538|4.569101|6.729675|6.966497|16.420098|17.575284|0.027171|0.026913|0.027473|0.030894|0.035865|0.033646|0.029439|0.049599|0.046333|0.055447|0.047342|0.043872|0.041961|0.039084|0.043828|0.065443|0.065094|0.092076|0.098475|0.132810|0.115647|0.091746|0.087578|0.086271|0.113254|0.227734|0.500000| 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