Version2.1
2020-12-18T01:00:04Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
09-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1cc(n(c1)c2nnc(s2)N3CCCC3)C(=O)NCCCN4CC[NH+](CC4)C5CCCCC5 C21535283
RHF
6-31G(d)
(6D,7F)
c1cc(n(c1)c2nnc(s2)N3CCCC3)C(=O)NCCCN4CC[NH+](CC4)C5CCCCC5
C01[X(C24H38N7O1S1)]
207
C1
575
O=C(c1cccn1c1nnc(s1)N1CCCC1)NCCCN1CC[NH+](CC1)C1CCCCC1
O=C(c1cccn1c1nnc(s1)N1CCCC1)NCCCN1CC[NH+](CC1)C1CCCCC1
O=C(NCCCN1CC[NH+](CC1)C2CCCCC2)c3cccn3c4sc(nn4)N5CCCC5
InChIKey=LJUPDOBTTLTEDT-UHFFFAOYSA-O
InChI=1S/C24H37N7OS/c32-22(21-10-6-15-31(21)24-27-26-23(33-24)30-13-4-5-14-30)25-11-7-12-28-16-18-29(19-17-28)20-8-2-1-3-9-20/h6,10,15,20H,1-5,7-9,11-14,16-19H2,(H,25,32)/p+1
InChI=1/C24H37N7OS/c32-22(21-10-6-15-31(21)24-27-26-23(33-24)30-13-4-5-14-30)25-11-7-12-28-16-18-29(19-17-28)20-8-2-1-3-9-20/h6,10,15,20H,1-5,7-9,11-14,16-19H2,(H,25,32)/p+1/fC24H38N7OS/h25,29H/q+1
c1cc(n(c1)c2nnc(s2)N3CCCC3)C(=O)NCCCN4CC[NH+](CC4)C5CCCCC5
C01[X(C24H38N7O1S1)]
207
C01
575
O=C(c1cccn1c1nnc(s1)N1CCCC1)NCCCN1CC[NH+](CC1)C1CCCCC1
O=C(C1=[CH][CH]=CN1C1=N[N][C](S1)N1CCCC1)NCCCN1CC[N@H](CC1)C1CCCCC1
O=C(NCCCN1CC[NH](CC1)C2CCCCC2)c3cccn3C4=N[N][C](S4)N5CCCC5
InChIKey=VNGMHZMIICTWDM-UHFFFAOYSA-N
InChI=1S/C24H38N7OS/c32-22(21-10-6-15-31(21)24-27-26-23(33-24)30-13-4-5-14-30)25-11-7-12-28-16-18-29(19-17-28)20-8-2-1-3-9-20/h6,10,15,20,29H,1-5,7-9,11-14,16-19H2,(H,25,32)
InChI=1/C24H38N7OS/c32-22(21-10-6-15-31(21)24-27-26-23(33-24)30-13-4-5-14-30)25-11-7-12-28-16-18-29(19-17-28)20-8-2-1-3-9-20/h6,10,15,20,29H,1-5,7-9,11-14,16-19H2,(H,25,32)/f/h25H
3425.1969143496
-1784.2485683
1-A
33018.9732
127
448
575
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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11.09562
24.8876 -2.2484 0.8853
25.0047
|XX|YY|ZZ|XY|XZ|YZ|
8.8357 -163.0126 -190.1341 5.6998 22.2711 0.1795
|XX|YY|ZZ|XY|XZ|YZ|
123.6061 -48.2423 -75.3638 5.6998 22.2711 0.1795
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
1081.2342 -4.5642 24.9194 -59.5818 -278.1885 -86.0383 73.5820 -4.9212 -1.1927 39.0847
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-24715.5684 -5908.9467 -2253.0474 66.0119 169.8316 199.3750 -35.6222 57.6927 19.4590 -5938.8260 -5922.1453 -1328.6559 -54.9032 44.8570 -59.5531
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472.28586
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 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
5.4319 12.1046 16.4361 19.3885 28.2768 42.7672 50.0904 61.3043 67.5897 78.6897 82.7758 93.1306 106.7774 122.0464 127.1890 139.0292 145.9720 160.8934 179.8266 194.8831 217.1957 223.9479 248.4864 255.2162 262.6098 264.9591 275.0684 290.8841 310.6894 325.7275 337.7202 369.7105 386.6601 413.8187 429.7778 435.5636 469.7232 483.2842 499.8207 500.7607 509.3287 526.4214 535.5825 542.4196 546.9539 584.4622 618.1927 623.0432 668.6816 687.7575 699.4431 709.5267 727.3573 736.1573 798.1048 805.0532 827.6652 835.1970 844.8068 851.3233 857.9512 868.9606 877.6832 896.6012 915.5320 925.8702 937.3320 951.4488 957.6129 963.8661 968.7137 974.0397 978.0320 981.6053 1007.1610 1011.5143 1018.7543 1020.1416 1027.3721 1030.2242 1046.3118 1065.5800 1074.2080 1105.6299 1108.6101 1119.8372 1125.4895 1130.9308 1138.9193 1142.1533 1144.7141 1152.1944 1163.4560 1170.9958 1178.2462 1198.8284 1216.2719 1231.4721 1247.8334 1258.4147 1264.3136 1272.3666 1278.6078 1287.9103 1304.0075 1308.3815 1321.1036 1323.6087 1334.6667 1351.5743 1357.8185 1372.2214 1372.8766 1391.7035 1398.5471 1403.1423 1408.0214 1411.1396 1419.4009 1428.0620 1442.5729 1450.1150 1463.1129 1463.4365 1467.1275 1474.3855 1484.1843 1486.1307 1486.6441 1494.3202 1497.6096 1499.7481 1508.8707 1514.1727 1524.6574 1529.2133 1532.6300 1533.9705 1546.5227 1552.6881 1554.4577 1563.0987 1581.4983 1589.3451 1591.8178 1600.2106 1615.0469 1628.3415 1630.1241 1633.1270 1635.8544 1637.6429 1637.9681 1640.1396 1642.6029 1645.4668 1646.8501 1649.0888 1650.4224 1655.5399 1663.2323 1668.1590 1672.7840 1679.9238 1694.1823 1708.6893 1755.8806 1807.2903 1945.1315 3105.1080 3113.6030 3136.9404 3195.0688 3198.8481 3202.9158 3206.9495 3212.2509 3218.2580 3224.7444 3224.7857 3225.2930 3228.8762 3230.4703 3241.9186 3248.7059 3257.6816 3258.0538 3267.2156 3269.6975 3271.5907 3272.0033 3276.1405 3281.5678 3285.3940 3288.7302 3293.2246 3300.3307 3300.9144 3302.9431 3320.0246 3356.9505 3369.8597 3425.6166 3441.1980 3462.8145 3679.3745 3886.9783
4.5864 3.4509 5.1210 4.7831 4.3557 4.7106 5.1838 3.1534 3.6385 4.2396 4.1202 4.5631 3.4627 2.6978 2.8762 4.2137 2.8680 5.3928 4.8046 4.3609 2.8001 2.9806 1.9500 3.2053 3.5170 2.2707 1.9839 3.7464 2.7648 4.7657 3.3052 2.3083 4.3854 3.4658 3.1108 4.0088 3.0175 2.7176 1.8287 3.8665 2.4228 2.8285 2.0557 4.1053 3.8637 3.5254 2.9893 1.8227 3.3532 8.6313 10.7597 7.6234 2.4480 6.8182 3.1253 1.2009 7.9636 2.7430 1.2197 5.1332 2.8916 1.4456 2.2003 2.7096 1.6732 2.0665 1.7145 1.9395 1.5460 2.7893 2.0733 2.2080 2.1148 2.3863 1.6842 1.4918 1.3850 2.0048 2.9237 2.9282 3.5102 1.5686 3.0802 2.1836 2.7733 2.1756 1.5119 1.8526 1.9960 1.6869 2.0669 3.0054 2.3707 2.8260 1.5143 1.5727 1.6621 1.8609 4.8342 1.6442 1.9861 3.4776 2.3814 1.9576 1.3399 1.1835 1.3904 1.8611 1.6963 1.9615 2.1414 1.3129 1.2725 1.2870 1.4750 1.2419 2.2020 1.2543 1.2764 1.2712 1.4053 5.3234 1.1724 1.3394 1.2647 1.1055 2.1302 1.3157 1.2057 1.6666 3.4313 1.3194 1.3223 1.3111 1.6059 1.4236 1.4293 1.4804 1.3836 2.2753 1.3911 1.3556 1.5023 3.9317 1.3063 1.4438 1.3405 3.9567 1.1043 1.0890 1.0979 1.0962 1.1098 1.1073 1.0996 1.1028 1.1268 1.0919 1.0962 1.1022 1.1173 1.1140 1.0917 1.3571 1.8943 3.6398 4.9472 12.5657 9.7907 1.0755 1.0743 1.0739 1.0656 1.0665 1.0725 1.0703 1.0660 1.0697 1.0620 1.0702 1.0763 1.0640 1.0609 1.0959 1.0954 1.0938 1.0900 1.0973 1.0926 1.0990 1.1033 1.0960 1.0967 1.0773 1.1029 1.0836 1.1024 1.0924 1.0712 1.0877 1.1089 1.1114 1.0940 1.0955 1.1059 1.0775 1.0790
0.0001 0.0003 0.0008 0.0011 0.0021 0.0051 0.0077 0.0070 0.0098 0.0155 0.0166 0.0233 0.0233 0.0237 0.0274 0.0480 0.0360 0.0823 0.0915 0.0976 0.0778 0.0881 0.0709 0.1230 0.1429 0.0939 0.0884 0.1868 0.1572 0.2979 0.2221 0.1859 0.3863 0.3497 0.3385 0.4481 0.3923 0.3740 0.2692 0.5713 0.3703 0.4618 0.3474 0.7116 0.6810 0.7095 0.6731 0.4169 0.8834 2.4055 3.1014 2.2612 0.7631 2.1770 1.1729 0.4586 3.2142 1.1273 0.5129 2.1919 1.2540 0.6431 0.9986 1.2834 0.8263 1.0437 0.8875 1.0345 0.8353 1.5268 1.1463 1.2343 1.1918 1.3547 1.0065 0.8993 0.8469 1.2293 1.8182 1.8311 2.2642 1.0494 2.0941 1.5727 2.0082 1.6074 1.1284 1.3961 1.5255 1.2965 1.5958 2.3507 1.8907 2.2832 1.2386 1.3317 1.4487 1.6627 4.4349 1.5341 1.8705 3.3171 2.2938 1.9131 1.3424 1.1936 1.4298 1.9210 1.7803 2.1112 2.3262 1.4565 1.4131 1.4687 1.6998 1.4406 2.5721 1.4716 1.5152 1.5274 1.7231 6.5954 1.4787 1.6901 1.6039 1.4159 2.7648 1.7121 1.5700 2.1926 4.5342 1.7485 1.7737 1.7710 2.1995 1.9614 1.9780 2.0524 1.9498 3.2319 1.9805 1.9515 2.2138 5.8516 1.9501 2.1783 2.0601 6.1812 1.7289 1.7113 1.7310 1.7321 1.7543 1.7550 1.7480 1.7593 1.8005 1.7495 1.7593 1.7798 1.8211 1.8265 1.7998 2.2565 3.2035 6.2612 8.9868 24.1820 21.8254 6.1098 6.1360 6.2261 6.4091 6.4297 6.4822 6.4856 6.4806 6.5274 6.5065 6.5571 6.5967 6.5356 6.5230 6.7861 6.8118 6.8394 6.8167 6.9013 6.8821 6.9305 6.9592 6.9307 6.9580 6.8511 7.0282 6.9240 7.0747 7.0128 6.8853 7.0638 7.3624 7.4361 7.5637 7.6431 7.8132 8.5941 9.6050
0.1159 1.0880 0.4881 5.9492 0.9255 3.8235 3.0737 0.4639 1.2346 1.4594 0.2829 0.9670 0.5274 1.6471 0.9678 1.4982 2.6685 2.0121 7.0776 0.1018 1.1970 3.9144 1.2244 1.0228 0.3579 1.5439 0.8700 0.5517 13.4113 18.6543 8.0769 3.4949 6.6815 1.7590 6.2867 6.9310 0.7661 15.1576 47.6738 18.9028 7.2415 6.3847 5.0618 3.5864 12.0376 2.2064 0.8176 0.5502 8.0156 0.4286 10.2406 9.9760 0.6707 12.9918 15.9372 0.6147 32.7173 0.4284 59.5766 37.8341 8.3252 0.0832 33.3153 3.0626 1.5108 4.3961 2.1601 3.0467 4.5320 4.6933 7.9666 13.6541 24.4737 33.0362 4.4285 0.4281 1.3870 9.7180 30.1569 40.0832 6.6036 3.3658 21.2158 39.1218 4.2527 6.5908 10.6114 0.4683 6.7008 0.5965 10.6292 14.0790 0.8254 7.9908 4.5672 14.3945 23.8716 39.5231 16.7105 1.3006 23.4566 55.9031 53.8271 1.0085 10.9858 10.5087 3.3734 3.5182 18.9675 11.7575 53.9924 1.4071 29.6772 10.1845 21.4760 26.2544 202.6244 1.1255 26.6934 20.6272 4.2769 123.3643 21.7321 2.2360 14.8695 13.1388 42.2478 8.9403 5.3809 12.6482 53.3654 8.8163 8.7433 9.5317 10.9373 4.1887 5.9362 1.0614 15.7248 186.1066 29.6004 35.3180 95.1659 43.1113 44.4290 3.2092 11.8440 223.2108 3.6482 1.4196 3.2266 4.6390 0.7895 4.0324 2.0934 7.6008 62.5705 23.4554 2.7204 4.6688 6.5411 5.3484 4.1921 347.8156 391.6166 649.3486 43.0729 29.6979 300.0847 14.2051 67.2661 86.9846 41.6068 32.4807 5.2012 17.3273 35.2236 18.0893 17.3566 26.9659 26.0908 25.3227 41.5939 10.3902 42.9745 24.2007 16.2847 31.8135 19.5324 11.6042 12.6915 46.7456 41.5785 16.2000 37.9705 21.9050 38.7973 28.7678 8.7322 11.9309 4.6019 4.4263 7.1726 2.9594 1.0580 27.2869 46.8750
1.1650 0.3118 1.4099 1.1807 0.4539 0.0528 1.5787 0.6280 1.3318 0.3786 0.7542 1.6681 0.3094 0.6269 0.5985 1.1177 0.6118 2.1224 0.6276 2.7730 0.3932 0.3928 0.1043 2.4676 0.3014 2.1512 0.0614 0.4250 1.2181 1.8939 0.2495 0.3211 2.2419 0.9737 0.9058 1.3273 0.8006 1.1772 1.7707 1.1973 1.9828 1.7152 0.2025 1.6631 7.5583 0.4800 1.6415 0.6010 2.7806 3.7406 0.6888 4.5255 1.3282 6.9114 3.4781 2.5555 6.9181 18.2273 1.7893 0.6564 3.8136 1.5764 3.6842 5.5705 2.9966 1.7301 3.5892 1.0417 3.0724 5.0415 2.7429 1.4381 3.8948 13.8752 1.5276 0.3687 2.3802 0.6168 7.1593 0.9001 7.3360 4.3412 6.2512 11.6874 3.8194 6.2719 5.6401 12.2893 9.3071 7.3278 6.9707 2.9779 10.8176 2.3069 6.3624 3.1502 17.5960 5.8971 22.2147 1.5959 3.7428 4.4477 8.4234 2.2264 5.2129 4.1515 8.3221 4.3999 6.1955 2.8921 20.9168 9.2045 7.3341 5.4345 26.7257 5.8178 7.2959 2.6798 16.8745 11.3409 3.5169 25.4438 26.4518 1.8928 3.4644 18.0408 14.8592 0.6095 0.6663 12.1803 1.3244 2.8849 3.3267 0.7342 4.4870 2.7548 0.6503 0.9874 5.4096 7.2606 2.5863 3.9200 3.7813 107.1696 4.4388 1.4762 1.8429 75.7531 10.1165 30.5992 13.0170 19.2606 32.8698 0.7854 1.3529 1.5435 24.2934 5.5040 14.2475 3.2798 0.7339 7.7705 0.4432 29.3786 5.3331 59.5206 12.2362 246.2093 46.5922 12.3435 77.0885 92.5839 62.2941 39.8894 137.1258 13.5949 64.8032 65.4337 66.7531 49.3649 134.3801 46.3815 66.2535 54.7205 63.3777 12.1835 19.6607 101.9899 146.5049 121.8222 60.7588 31.2886 162.9382 42.4876 103.0016 115.3564 62.0653 5.7632 49.8803 89.8553 32.6253 32.2375 81.3661 108.9501 126.3712 23.9863 43.1811
0.7485 0.7310 0.7485 0.7498 0.7150 0.6105 0.7375 0.7456 0.7300 0.7351 0.5572 0.6669 0.7332 0.6846 0.6886 0.3503 0.7355 0.5414 0.4997 0.4568 0.3988 0.5223 0.1419 0.2804 0.7347 0.3049 0.5861 0.7259 0.6471 0.6112 0.2358 0.6229 0.6736 0.4637 0.5475 0.2482 0.5061 0.3722 0.6781 0.1885 0.3170 0.1469 0.6965 0.7480 0.2876 0.7498 0.1456 0.4965 0.5836 0.5299 0.7193 0.1957 0.4054 0.1501 0.3147 0.1922 0.5236 0.0453 0.6968 0.7494 0.7396 0.4624 0.0662 0.1849 0.4641 0.1419 0.1370 0.6446 0.5274 0.7072 0.6156 0.4231 0.1407 0.1251 0.6018 0.5504 0.7499 0.5912 0.1376 0.2122 0.5803 0.6915 0.4914 0.7115 0.4091 0.7406 0.6595 0.6651 0.3397 0.7469 0.7354 0.4013 0.4327 0.4065 0.7245 0.7243 0.3447 0.3668 0.4586 0.4588 0.5547 0.0999 0.7155 0.2755 0.4829 0.6621 0.7472 0.4708 0.7470 0.6845 0.3747 0.2346 0.7239 0.6877 0.5472 0.7500 0.6207 0.7500 0.7012 0.7085 0.5665 0.5760 0.7420 0.6357 0.7498 0.7343 0.3920 0.5589 0.6195 0.4228 0.2847 0.7297 0.6897 0.6869 0.6942 0.4093 0.7479 0.7321 0.4370 0.2366 0.6901 0.7487 0.2992 0.3423 0.4856 0.5582 0.3691 0.3179 0.7387 0.7441 0.7304 0.7497 0.5017 0.7431 0.4784 0.4302 0.6226 0.6573 0.7037 0.7500 0.4804 0.7442 0.3677 0.5391 0.3055 0.3507 0.2704 0.2967 0.1626 0.6742 0.1837 0.2006 0.1773 0.7443 0.1257 0.3574 0.2490 0.1639 0.1192 0.2633 0.1981 0.4415 0.1246 0.7211 0.2252 0.3343 0.1545 0.4450 0.2119 0.5923 0.7293 0.2960 0.1969 0.3174 0.7499 0.1502 0.5796 0.6394 0.0905 0.1875 0.7229 0.7461 0.6502 0.3193 0.1358 0.1817 0.2013
0.8562 0.8446 0.8562 0.8570 0.8338 0.7582 0.8489 0.8543 0.8439 0.8474 0.7156 0.8002 0.8461 0.8128 0.8156 0.5188 0.8476 0.7024 0.6664 0.6271 0.5702 0.6862 0.2485 0.4380 0.8471 0.4673 0.7390 0.8412 0.7858 0.7587 0.3817 0.7677 0.8050 0.6336 0.7076 0.3976 0.6721 0.5425 0.8082 0.3172 0.4814 0.2561 0.8211 0.8559 0.4467 0.8570 0.2542 0.6635 0.7371 0.6928 0.8367 0.3273 0.5769 0.2610 0.4788 0.3224 0.6873 0.0867 0.8213 0.8568 0.8503 0.6324 0.1242 0.3121 0.6340 0.2485 0.2410 0.7839 0.6906 0.8285 0.7620 0.5946 0.2466 0.2224 0.7514 0.7100 0.8571 0.7431 0.2419 0.3500 0.7344 0.8177 0.6589 0.8314 0.5807 0.8510 0.7948 0.7989 0.5072 0.8551 0.8475 0.5728 0.6041 0.5781 0.8403 0.8401 0.5127 0.5368 0.6288 0.6290 0.7136 0.1816 0.8341 0.4320 0.6513 0.7967 0.8553 0.6402 0.8552 0.8127 0.5451 0.3801 0.8398 0.8149 0.7073 0.8571 0.7660 0.8571 0.8244 0.8294 0.7233 0.7309 0.8519 0.7773 0.8570 0.8468 0.5632 0.7170 0.7650 0.5943 0.4432 0.8437 0.8164 0.8144 0.8195 0.5808 0.8558 0.8453 0.6082 0.3827 0.8166 0.8563 0.4606 0.5101 0.6537 0.7165 0.5392 0.4825 0.8497 0.8533 0.8442 0.8569 0.6682 0.8526 0.6472 0.6016 0.7674 0.7932 0.8261 0.8571 0.6490 0.8533 0.5377 0.7005 0.4681 0.5193 0.4257 0.4576 0.2798 0.8054 0.3103 0.3342 0.3012 0.8534 0.2234 0.5266 0.3987 0.2816 0.2130 0.4168 0.3308 0.6126 0.2217 0.8379 0.3676 0.5010 0.2677 0.6160 0.3497 0.7440 0.8435 0.4568 0.3291 0.4819 0.8571 0.2612 0.7338 0.7800 0.1659 0.3158 0.8392 0.8546 0.7880 0.4840 0.2391 0.3075 0.3351
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 65 66 67 68 69 70 71
6 6 6 7 6 6 7 7 6 16 7 6 6 6 6 6 8 7 6 6 6 7 6 6 7 1 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 14.00307 12.00000 31.97207 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
10982.6152 50839.0700 56415.3183
0.99999 0.00373 -0.00321 -0.00370 0.99996 0.00850 0.00324 -0.00849 0.99996
1
0.00789 0.00170 0.00154
0.16433 0.03550 0.03199
7.82 17.42 23.65 27.90 40.68 61.53 72.07 88.20 97.25 113.22 119.10 133.99 153.63 175.60 183.00 200.03 210.02 231.49 258.73 280.39 312.50 322.21 357.52 367.20 377.84 381.22 395.76 418.52 447.01 468.65 485.90 531.93 556.32 595.39 618.35 626.68 675.83 695.34 719.13 720.48 732.81 757.40 770.58 780.42 786.94 840.91 889.44 896.42 962.08 989.53 1006.34 1020.85 1046.50 1059.17 1148.29 1158.29 1190.83 1201.66 1215.49 1224.86 1234.40 1250.24 1262.79 1290.01 1317.25 1332.12 1348.61 1368.92 1377.79 1386.79 1393.76 1401.43 1407.17 1412.31 1449.08 1455.34 1465.76 1467.76 1478.16 1482.26 1505.41 1533.13 1545.55 1590.75 1595.04 1611.20 1619.33 1627.16 1638.65 1643.30 1646.99 1657.75 1673.95 1684.80 1695.23 1724.85 1749.94 1771.81 1795.35 1810.58 1819.07 1830.65 1839.63 1853.02 1876.18 1882.47 1900.77 1904.38 1920.29 1944.61 1953.60 1974.32 1975.26 2002.35 2012.20 2018.81 2025.83 2030.32 2042.20 2054.66 2075.54 2086.39 2105.09 2105.56 2110.87 2121.31 2135.41 2138.21 2138.95 2149.99 2154.73 2157.80 2170.93 2178.56 2193.64 2200.20 2205.11 2207.04 2225.10 2233.97 2236.52 2248.95 2275.42 2286.71 2290.27 2302.35 2323.69 2342.82 2345.39 2349.71 2353.63 2356.20 2356.67 2359.80 2363.34 2367.46 2369.45 2372.67 2374.59 2381.95 2393.02 2400.11 2406.76 2417.04 2437.55 2458.42 2526.32 2600.29 2798.61 4467.56 4479.78 4513.36 4596.99 4602.43 4608.28 4614.09 4621.71 4630.36 4639.69 4639.75 4640.48 4645.63 4647.93 4664.40 4674.16 4687.08 4687.61 4700.79 4704.37 4707.09 4707.68 4713.64 4721.44 4726.95 4731.75 4738.22 4748.44 4749.28 4752.20 4776.77 4829.90 4848.48 4928.70 4951.12 4982.22 5293.80 5592.49
0.671314
0.701164
0.702109
0.603400
-1783.577254
-1783.547404
-1783.546460
-1783.645168
3.310683D-04
MUNgauss
RevisionA2.0
retrievium
18-Dec-2020
DUDE c1cc(n(c1)c2nnc(s2)N3CCCC3)C(=O)NCCCN4CC[NH+](CC4)C5CCCCC5 C21535283
RHF
6-31G(d)
(6D,10F)
C1
472.285856
|X|Y|Z|
69.012020 41.266301 162.951082
77.421071
32
|36.858105|
|13.393170|36.858105|
|8.481855|14.013875|36.858105|
|8.593189|8.605080|13.833294|53.358707|
|14.062188|8.541542|8.553754|18.958061|36.858105|
|5.354725|5.342200|7.688697|18.517468|7.782492|36.858105|
|4.342112|4.486078|6.150685|11.046847|5.636447|15.126849|53.358707|
|3.378747|3.428022|4.368293|7.329737|4.221623|8.663593|19.052117|53.358707|
|3.249088|3.216738|4.009924|6.904462|4.115888|8.036140|11.758956|20.125172|36.858105|
|4.068897|3.901338|4.918600|9.407194|5.510158|10.905467|10.212175|10.143236|10.883001|388.023441|
|2.668148|2.632077|3.142744|5.120720|3.244140|5.154993|7.437968|11.181613|14.227865|49.900275|53.358707|
|2.314818|2.305182|2.701561|4.226774|2.728198|4.023693|6.211054|9.184279|7.803070|33.206049|17.746898|36.858105|
|2.027458|1.997550|2.279657|3.524372|2.352220|3.188121|4.647862|6.083847|5.267147|27.103121|11.095936|12.456815|36.858105|
|2.060819|2.030042|2.318195|3.588369|2.392563|3.219755|4.461130|5.610909|5.237889|29.445291|11.104137|7.919094|12.435992|36.858105|
|2.449376|2.387884|2.773124|4.455180|2.932143|4.166900|5.546092|7.061317|7.682140|43.329959|17.813226|7.804295|7.927363|12.449629|36.858105|
|5.146674|7.411411|12.855139|10.356495|5.231751|6.318477|7.848253|5.928381|3.929354|31.691829|4.269810|2.745916|2.296999|2.338964|2.744938|36.858105|
|4.199941|5.332303|8.069863|8.839821|4.519774|6.378327|7.940122|6.442654|4.410405|35.249980|4.792205|3.028817|2.513109|2.602903|3.076948|15.855295|73.516695|
|4.388087|6.343643|7.963586|7.153312|4.151244|4.512662|6.050704|4.829412|3.164282|24.195819|3.584993|2.394283|2.032369|2.043458|2.326683|14.008512|15.073484|53.358707|
|3.293794|4.286927|5.080810|5.322045|3.199156|3.659139|5.111973|4.372828|2.877278|21.026101|3.365658|2.303441|1.966565|1.972637|2.193706|7.825379|12.327174|17.895606|36.858105|
|2.941808|3.730510|4.221785|4.577790|2.834894|3.147932|4.233113|3.756130|2.579120|19.280261|3.090576|2.103131|1.835650|1.876848|2.073270|5.991840|10.623751|10.494313|12.452884|36.858105|
|2.389914|2.883821|3.205619|3.691735|2.337141|2.632165|3.623313|3.343041|2.304174|16.678455|2.837464|1.975084|1.742555|1.774345|1.915460|4.199870|7.788304|6.795455|7.547157|12.475437|36.858105|
|2.159163|2.544251|2.777740|3.282280|2.115057|2.348331|3.176089|2.984482|2.109404|15.438766|2.643306|1.834805|1.647848|1.700763|1.822941|3.471650|6.597424|5.235426|4.977377|7.636022|13.022120|53.358707|
|1.877336|2.159466|2.350674|2.856948|1.858779|2.084296|2.857497|2.745588|1.945079|13.934531|2.482974|1.752285|1.588693|1.633682|1.719947|2.852548|5.449754|4.209430|3.886357|5.051077|7.869495|17.963237|36.858105|
|1.727884|1.954395|2.105795|2.603058|1.714858|1.902315|2.576433|2.500909|1.803964|13.037495|2.332678|1.641336|1.511462|1.572088|1.645149|2.483770|4.773301|3.550425|3.088912|3.898110|5.077964|10.658351|12.525770|36.858105|
|1.696201|1.916764|2.021991|2.484920|1.660465|1.785404|2.392179|2.298428|1.662685|12.208990|2.142257|1.498881|1.387399|1.444793|1.520013|2.340338|4.394970|3.372230|2.858576|3.635971|4.443788|9.030510|7.687213|12.684107|53.358707|
|1.637383|1.850149|1.938087|2.376545|1.595430|1.703240|2.296570|2.201788|1.581536|11.546966|2.036353|1.433576|1.326109|1.370670|1.438355|2.232147|4.130423|3.267235|2.786235|3.477657|4.328183|8.259684|7.282032|9.401117|25.693589|0.500000|
|1.908091|2.188198|2.292563|2.766627|1.846208|1.953038|2.582998|2.442915|1.767602|13.230614|2.247920|1.552816|1.428273|1.492002|1.592222|2.671046|4.971427|3.877274|3.258112|4.391535|5.060195|10.667430|6.678188|7.760826|17.260496|0.260860|36.858105|
|2.104496|2.473017|2.606675|3.066749|2.021600|2.147418|2.863997|2.669908|1.899739|14.151005|2.382982|1.647975|1.494951|1.546103|1.660466|3.132390|5.732310|4.759832|4.223087|6.226381|7.796099|17.955819|8.029183|6.678068|10.471646|0.202563|12.523288|36.858105|
|1.537344|1.708399|1.789022|2.234225|1.509976|1.611356|2.149903|2.083598|1.522714|11.201706|1.983007|1.389361|1.302086|1.363273|1.424459|2.023748|3.801360|2.860837|2.350410|2.864461|3.299202|5.987301|4.937202|7.531117|17.002097|0.260177|7.417505|4.908040|36.858105|
|1.566366|1.728369|1.814835|2.286801|1.547059|1.653264|2.183173|2.124397|1.572298|11.685523|2.055854|1.428262|1.346348|1.426375|1.493737|2.038376|3.875927|2.816394|2.266059|2.748298|3.026906|5.357476|4.141084|5.927339|10.160753|0.157214|6.249005|4.241641|12.461465|36.858105|
|1.405274|1.529380|1.595069|2.034960|1.391125|1.476466|1.951697|1.912119|1.421644|10.531541|1.876282|1.309995|1.248287|1.323535|1.374545|1.760129|3.326263|2.417573|1.916516|2.250012|2.438883|4.081242|3.177449|4.204569|6.675751|0.116798|4.230040|3.187770|7.621596|12.400937|36.858105|
|1.337244|1.452031|1.495744|1.902945|1.312834|1.369652|1.810569|1.764228|1.306163|9.697320|1.718944|1.202428|1.146381|1.208385|1.256551|1.634267|3.041692|2.265817|1.784994|2.079396|2.237262|3.670881|2.817427|3.540663|5.915192|0.110563|3.875462|2.972275|6.493260|7.511264|12.447559|36.858105|
|1.323208|1.445049|1.486005|1.877771|1.293678|1.349011|1.795779|1.744293|1.279881|9.437207|1.678533|1.180683|1.120085|1.170756|1.216373|1.632134|3.014685|2.296930|1.831818|2.137082|2.349616|3.871757|3.041772|3.815678|6.715209|0.134000|4.139065|3.194222|7.598437|6.426684|7.534336|12.446736|36.858105|
|1.454580|1.608839|1.658353|2.069606|1.415800|1.479526|1.970841|1.900690|1.386285|10.238273|1.803181|1.264969|1.189204|1.239988|1.296437|1.846128|3.405070|2.630114|2.129518|2.549577|2.861770|4.909948|3.856965|4.971456|10.329114|0.209965|5.969091|4.258194|12.451120|7.522573|6.445303|7.521045|12.409176|36.858105|
|17.799872|8.518236|5.805359|7.976047|8.795224|4.192146|4.830526|3.929925|2.805344|24.366218|3.226215|2.084682|1.857409|1.886519|2.211898|4.049199|6.080455|4.965716|2.856940|2.604098|2.158430|2.686576|1.730301|1.605302|2.164285|0.042798|1.784137|1.950280|1.452384|1.479045|1.336686|1.281039|1.267562|1.386523|0.500000|
|8.530654|17.782184|8.791983|7.980945|5.832595|4.176656|5.024924|4.003719|2.764357|23.055327|3.160273|2.069695|1.813397|1.842352|2.128057|6.479105|8.432016|8.833359|4.434540|3.945887|3.011682|3.610124|2.225755|2.006870|2.715186|0.053782|2.305515|2.635949|1.768143|1.775335|1.565364|1.497190|1.498353|1.678789|0.195601|0.500000|
|8.635655|5.800148|5.889623|12.233879|17.809058|7.026386|7.169728|5.707512|4.226498|40.493376|4.598647|2.818887|2.458209|2.496654|3.091316|4.159809|6.751196|4.639163|2.753237|2.472634|2.091819|2.606451|1.707459|1.589083|2.091629|0.041029|1.691176|1.830031|1.410271|1.449519|1.314476|1.240857|1.219234|1.324289|0.197208|0.123114|0.500000|
|2.233073|2.272116|2.682864|4.076228|2.587069|3.823487|6.018938|8.694341|6.698512|30.100588|12.349261|17.552589|8.724132|6.555621|6.168718|2.817213|5.615700|3.375618|2.438937|2.225412|2.116333|2.666981|1.885232|1.756091|2.157770|0.042094|1.631921|1.737372|1.462794|1.498635|1.369113|1.250873|1.231533|1.323191|0.055713|0.057182|0.072629|0.500000|
|2.358442|2.330855|2.713330|4.267030|2.785648|4.047077|6.519335|9.684432|7.132551|31.128504|12.354545|17.621707|8.672935|5.715394|5.881436|2.715668|5.186466|3.256545|2.283453|2.051862|1.920901|2.405726|1.684762|1.567835|1.958993|0.038457|1.493562|1.595471|1.330872|1.358960|1.247170|1.152016|1.136510|1.219081|0.059137|0.058002|0.080526|0.302338|0.500000|
|1.842245|1.830830|2.074239|3.139929|2.101491|2.775923|4.078284|5.180242|4.225224|22.684347|7.934930|8.720808|17.591124|8.680473|5.661686|2.115948|4.106576|2.589663|1.867940|1.751056|1.685316|2.176482|1.558477|1.485724|1.848995|0.036143|1.386582|1.447762|1.278350|1.317899|1.226457|1.125734|1.101960|1.166797|0.047136|0.046643|0.060413|0.218580|0.192293|0.500000|
|2.004311|1.945198|2.190860|3.416458|2.330780|3.052141|4.412226|5.611815|4.779966|25.720371|9.223043|8.836743|17.552293|8.820658|6.808232|2.164909|4.135728|2.618646|1.843781|1.716878|1.622993|2.088087|1.475326|1.405052|1.769953|0.034632|1.342157|1.404470|1.223452|1.263331|1.175593|1.085911|1.061633|1.124803|0.051410|0.048989|0.068759|0.174285|0.221216|0.301911|0.500000|
|1.981513|1.982945|2.273123|3.446037|2.270380|3.057209|4.248247|5.266445|4.751187|27.283072|9.255768|6.806485|8.817152|17.553098|8.845352|2.345082|4.712016|2.802051|2.017813|1.939320|1.852522|2.433210|1.729447|1.671101|2.072006|0.039968|1.562377|1.612285|1.437789|1.508872|1.398648|1.267900|1.226214|1.298340|0.050301|0.050370|0.064695|0.182754|0.137569|0.216957|0.173996|0.500000|
|1.920000|1.874989|2.105206|3.242219|2.209194|2.828308|3.853703|4.646976|4.204144|25.579238|7.937126|5.655576|8.664958|17.593393|8.724666|2.103135|4.110248|2.523700|1.787989|1.715535|1.626423|2.139025|1.513822|1.468853|1.850203|0.035849|1.401583|1.441888|1.292655|1.356741|1.268640|1.161547|1.121854|1.181242|0.049361|0.047527|0.064528|0.134302|0.126463|0.196064|0.216783|0.301699|0.500000|
|2.489141|2.367866|2.698737|4.409573|3.006245|4.033770|5.228031|6.342633|6.602435|42.276171|12.318538|6.172076|6.577509|8.748434|17.515978|2.593031|5.040520|3.003386|2.053691|1.940034|1.782625|2.311686|1.597428|1.531795|1.946199|0.037690|1.503472|1.565359|1.344961|1.410159|1.303593|1.199437|1.160421|1.233450|0.063047|0.058400|0.090630|0.134607|0.145360|0.134682|0.183418|0.174587|0.219572|0.500000|
|2.511475|2.473531|2.888174|4.590548|2.986146|4.216689|5.382046|6.487035|6.897263|46.015531|12.308917|5.859522|5.719231|8.711019|17.561324|2.891804|5.894365|3.297378|2.286702|2.196972|2.020715|2.642552|1.822219|1.754342|2.204285|0.042277|1.703740|1.766138|1.519263|1.607697|1.474322|1.339618|1.289249|1.375347|0.062736|0.061342|0.086037|0.144799|0.128632|0.126649|0.137605|0.222594|0.193697|0.301028|0.500000|
|4.670072|6.878775|7.621486|6.928016|4.235522|4.244225|5.765459|4.557263|2.956627|22.470747|3.364084|2.269146|1.935129|1.926020|2.183327|9.455395|10.960815|26.080450|9.048687|5.889038|4.221518|4.537045|2.755123|2.348212|3.075305|0.061519|2.573895|3.123517|1.937745|1.897667|1.647802|1.560255|1.587863|1.807421|0.108919|0.205403|0.096128|0.064678|0.063892|0.050376|0.051402|0.053435|0.048824|0.058183|0.062377|0.500000|
|3.037836|3.870692|4.316941|4.649537|2.903357|3.191605|4.531848|3.920611|2.564821|18.475307|3.041433|2.117897|1.822595|1.809142|1.987650|5.808457|8.992073|12.635179|17.572259|8.820707|6.843308|6.186819|3.692402|2.915125|3.721709|0.075759|3.069472|4.007551|2.251735|2.133170|1.820530|1.716185|1.782352|2.072519|0.074769|0.114178|0.070206|0.062134|0.058963|0.048416|0.047793|0.051214|0.045829|0.052060|0.056932|0.235876|0.500000|
|3.082098|3.847093|4.747933|5.285372|3.112527|3.855711|5.613805|4.907804|3.166546|22.243594|3.700557|2.557519|2.148700|2.140069|2.369316|7.267096|13.087338|12.472600|17.576558|8.846469|6.963951|6.430582|3.896570|3.086854|3.759893|0.074389|3.045099|3.812626|2.290532|2.218793|1.886180|1.739315|1.778714|2.049337|0.074088|0.105677|0.075649|0.076592|0.070182|0.056841|0.055379|0.061217|0.053302|0.060761|0.068362|0.191466|0.302141|0.500000|
|3.050217|3.836596|4.479586|4.916978|2.992131|3.408260|4.467599|3.986818|2.795045|21.343624|3.338297|2.231966|1.948245|2.022061|2.256731|6.516411|12.920292|9.606054|8.902145|17.603710|8.904380|9.788747|4.843992|3.961126|4.969698|0.093716|4.458582|5.795540|2.927806|2.907429|2.361854|2.147454|2.164279|2.560164|0.074281|0.109513|0.072458|0.065559|0.059725|0.051325|0.050337|0.058327|0.051197|0.058319|0.067468|0.146265|0.174011|0.212568|0.500000|
|2.993299|3.837249|4.090377|4.375409|2.793860|2.915514|3.854617|3.397082|2.351716|17.905099|2.827522|1.920666|1.694502|1.734818|1.917420|5.373760|8.902062|9.627456|8.920648|17.544021|8.767766|9.055493|4.494589|3.630215|4.897524|0.096856|4.546106|6.594398|2.853614|2.724916|2.238237|2.105735|2.173452|2.610030|0.074640|0.118242|0.067406|0.055785|0.052319|0.044858|0.044410|0.049457|0.044433|0.050427|0.056333|0.162727|0.213912|0.174365|0.301757|0.500000|
|2.263770|2.715588|2.943822|3.399946|2.190136|2.408543|3.346181|3.083306|2.108657|15.155918|2.607239|1.834353|1.625127|1.639318|1.758417|3.715339|6.596911|6.216339|6.716070|8.781960|17.422206|12.254578|6.862633|4.536530|5.649953|0.118663|4.587786|7.038586|3.115788|2.782188|2.285180|2.140200|2.289976|2.791808|0.057404|0.079866|0.054649|0.054389|0.050036|0.043831|0.042315|0.047279|0.041930|0.045768|0.051025|0.113249|0.198914|0.167049|0.173525|0.212924|0.500000|
|2.320471|2.760239|3.143895|3.704230|2.316666|2.719096|3.822078|3.587900|2.453137|17.301437|3.034885|2.133797|1.867479|1.891673|2.028327|4.150564|8.010942|6.446061|7.161076|8.929159|17.580512|12.623465|7.552346|4.887645|5.443578|0.107439|4.248811|5.709631|3.073572|2.855868|2.336261|2.117828|2.208924|2.632866|0.057932|0.078153|0.058043|0.064445|0.057437|0.050398|0.047923|0.055256|0.047806|0.051896|0.059275|0.111057|0.176862|0.218581|0.210328|0.173866|0.302612|0.500000|
|1.777673|2.037809|2.189604|2.661689|1.748920|1.933502|2.668524|2.559271|1.800422|12.829664|2.301705|1.637913|1.488556|1.517644|1.590670|2.616316|4.876097|3.934673|3.622658|4.489890|6.853948|12.220270|17.380941|8.847400|9.353102|0.212821|5.786918|7.111473|4.598212|3.685932|2.938700|2.694856|3.004110|3.822127|0.045817|0.058759|0.044724|0.048813|0.044088|0.040692|0.038598|0.044392|0.039193|0.041259|0.046415|0.073111|0.099967|0.099714|0.114139|0.115263|0.196523|0.179067|0.500000|
|1.873410|2.144355|2.372552|2.915477|1.879127|2.165193|3.005457|2.923918|2.063697|14.521969|2.647093|1.882747|1.698762|1.741196|1.821793|2.902781|5.657942|4.219840|3.931505|4.823243|7.320858|12.499638|17.606518|9.010837|7.632410|0.146945|4.985342|5.750843|4.111487|3.642110|2.898611|2.543262|2.693615|3.260792|0.047714|0.060560|0.048128|0.056919|0.050087|0.046491|0.043514|0.051564|0.044547|0.046602|0.053530|0.076314|0.102593|0.115188|0.130992|0.113921|0.172697|0.237365|0.302155|0.500000|
|1.583907|1.772456|1.904127|2.381046|1.578090|1.753006|2.390730|2.343049|1.690411|12.083174|2.207246|1.568918|1.454668|1.507510|1.560463|2.215485|4.239076|3.154695|2.715820|3.271431|4.170304|7.677800|8.803027|17.624221|12.356381|0.225170|5.638584|4.989423|7.124348|5.425687|4.173302|3.520335|3.878117|4.829568|0.041060|0.050353|0.040909|0.046725|0.041658|0.039987|0.037575|0.044610|0.039247|0.040367|0.045984|0.058678|0.072283|0.076341|0.091388|0.084960|0.107994|0.115746|0.215293|0.213211|0.500000|
|1.780091|2.006542|2.181164|2.715848|1.780393|1.997077|2.684706|2.620360|1.910679|13.884600|2.478180|1.730611|1.596839|1.678490|1.760078|2.576973|5.059177|3.593231|3.073697|3.878941|4.764144|9.624395|8.859798|17.664223|12.373581|0.182391|7.069866|5.869025|6.833975|6.529535|4.474608|3.568874|3.622296|4.488389|0.045767|0.056728|0.045897|0.051478|0.045542|0.043501|0.041052|0.049863|0.043520|0.045318|0.052631|0.065359|0.078626|0.086228|0.115112|0.098937|0.113179|0.130512|0.173502|0.216984|0.299807|0.500000|
|1.839388|2.095073|2.154344|2.605374|1.763308|1.823266|2.401318|2.264752|1.641473|12.358524|2.089894|1.443764|1.334880|1.393177|1.486643|2.453543|4.484955|3.567433|2.918232|3.790737|4.153960|7.684341|4.983275|5.633195|12.318939|0.223822|17.654273|8.808915|6.950981|5.864735|4.217061|4.141954|4.513734|6.754821|0.048249|0.061859|0.044970|0.041873|0.038721|0.035978|0.035039|0.040312|0.036547|0.039270|0.044055|0.066945|0.077641|0.074993|0.105464|0.113374|0.109472|0.097843|0.129716|0.109363|0.126613|0.144141|0.500000|
|1.983655|2.268264|2.396996|2.909313|1.932650|2.059515|2.696115|2.556756|1.869615|14.138554|2.379075|1.628668|1.500247|1.582655|1.696838|2.796022|5.311183|3.945547|3.250430|4.385354|4.767934|9.688464|5.900471|7.096744|12.383518|0.182403|17.673832|8.881532|6.734240|6.951348|4.495082|3.906840|3.890027|5.177945|0.051302|0.065740|0.049198|0.047494|0.043225|0.040321|0.039051|0.046186|0.041287|0.044403|0.050909|0.071874|0.082764|0.085252|0.131936|0.123320|0.114567|0.114783|0.134493|0.131984|0.144424|0.213963|0.299847|0.500000|
|2.329134|2.783659|2.897857|3.339925|2.205149|2.291222|3.015558|2.768187|1.970617|14.943612|2.445646|1.674293|1.513818|1.568604|1.703113|3.483533|6.239742|5.355973|4.601534|7.111134|7.201130|12.470629|5.747900|4.984032|7.646449|0.147332|9.038009|17.640921|4.086091|3.765141|2.913946|2.751005|2.886044|3.705120|0.059848|0.083859|0.054880|0.048678|0.045136|0.040455|0.039645|0.045155|0.040642|0.044821|0.050414|0.097129|0.119340|0.110251|0.184200|0.240068|0.178870|0.144972|0.144172|0.127978|0.109434|0.131266|0.214719|0.217360|0.500000|
|1.979766|2.312978|2.405437|2.839390|1.891125|1.986415|2.673803|2.493871|1.762043|13.006886|2.216703|1.546970|1.406288|1.442681|1.540482|2.840877|5.087314|4.402923|3.907962|5.313890|6.804284|12.230759|7.124449|5.800398|9.372469|0.213559|8.832013|17.376708|4.576754|3.762481|2.948453|2.839106|3.161600|4.241523|0.051375|0.068978|0.047723|0.045254|0.041878|0.037966|0.036846|0.041644|0.037467|0.040496|0.045134|0.082481|0.108544|0.097766|0.130047|0.160359|0.202291|0.142544|0.210612|0.144357|0.130275|0.134207|0.214279|0.173540|0.302301|0.500000|
|1.452110|1.605380|1.688931|2.124849|1.434879|1.546191|2.078592|2.030549|1.482123|10.779963|1.942997|1.372129|1.289797|1.346469|1.395149|1.908743|3.597094|2.693096|2.222662|2.650573|3.098728|5.460764|4.815958|7.469636|12.544600|0.223577|5.573550|4.193908|17.581472|8.896908|6.991512|5.813252|6.980060|8.924015|0.038102|0.045889|0.037389|0.040289|0.036489|0.035362|0.033608|0.039582|0.035475|0.036500|0.041194|0.050824|0.059467|0.061014|0.074831|0.072195|0.082014|0.082410|0.127499|0.115674|0.236305|0.182863|0.142117|0.143324|0.097315|0.111615|0.500000|
|1.613800|1.781200|1.894142|2.397987|1.608366|1.750245|2.313777|2.266011|1.683708|12.464493|2.208676|1.532585|1.443558|1.537017|1.607034|2.146285|4.150104|2.932492|2.370730|2.875578|3.180928|5.659794|4.436689|6.542729|9.328339|0.142577|5.794868|4.185920|8.773130|17.566049|8.821840|5.487321|4.821553|5.474396|0.042069|0.050388|0.041892|0.044890|0.040261|0.039278|0.037414|0.045484|0.040479|0.041862|0.048303|0.054399|0.061250|0.065362|0.086100|0.077372|0.079420|0.085128|0.105281|0.111836|0.164333|0.230090|0.139923|0.191150|0.103114|0.100635|0.212437|0.500000|
|1.654670|1.830905|1.909195|2.392199|1.623653|1.711857|2.239839|2.162056|1.603664|12.080673|2.083323|1.435620|1.350546|1.434670|1.515810|2.135328|4.039390|2.944856|2.340307|2.871942|3.067379|5.399918|3.901173|5.154197|9.137658|0.144558|6.875536|4.480494|8.830281|17.553487|8.866465|6.819580|5.694469|6.839724|0.043461|0.052512|0.042104|0.041621|0.037990|0.036523|0.035299|0.041953|0.037931|0.039911|0.045454|0.055063|0.060882|0.062807|0.085181|0.080577|0.077936|0.078830|0.096380|0.094581|0.125020|0.157475|0.190633|0.229917|0.114854|0.107987|0.173961|0.302353|0.500000|
|1.339967|1.454453|1.523730|1.953261|1.332966|1.427811|1.900119|1.873765|1.391260|10.200247|1.846652|1.298376|1.240546|1.312042|1.351979|1.683587|3.190041|2.312844|1.843770|2.139257|2.349645|3.891709|3.133274|4.174915|6.227381|0.111691|3.761233|2.952270|6.875127|8.831155|17.518466|8.831273|6.757528|5.646165|0.035374|0.041187|0.035094|0.037832|0.034311|0.034023|0.032397|0.038649|0.034940|0.035522|0.040157|0.043855|0.048830|0.050886|0.062037|0.058478|0.061442|0.063480|0.081165|0.080866|0.121679|0.122194|0.101584|0.108667|0.074165|0.076844|0.207494|0.214694|0.173902|0.500000|
|1.406887|1.521649|1.587202|2.038925|1.397489|1.481692|1.947764|1.913523|1.433557|10.680267|1.898554|1.319738|1.263880|1.349488|1.402166|1.739102|3.299888|2.360976|1.849262|2.154563|2.288347|3.760803|2.861305|3.648069|5.535906|0.097427|3.735823|2.900885|5.543913|8.874556|17.578386|8.810169|5.490798|4.843648|0.037208|0.043062|0.036800|0.038189|0.034787|0.034437|0.033074|0.039642|0.036057|0.036989|0.041964|0.044680|0.048496|0.050668|0.063576|0.059453|0.059140|0.061224|0.072880|0.073843|0.099098|0.111273|0.103143|0.114309|0.075428|0.073798|0.142417|0.214250|0.216091|0.303946|0.500000|
|1.248926|1.346320|1.384587|1.773771|1.229139|1.280637|1.694990|1.658451|1.230492|9.110035|1.627549|1.141965|1.094819|1.154002|1.194310|1.501502|2.791009|2.073601|1.623633|1.862904|1.992296|3.199055|2.462385|3.016837|4.803889|0.091789|3.177946|2.545065|4.877213|5.485048|8.837367|17.572299|8.840137|5.490329|0.033339|0.038437|0.032424|0.032942|0.030399|0.029930|0.028860|0.033618|0.030933|0.031733|0.035291|0.039847|0.043484|0.044139|0.053373|0.052257|0.053187|0.052879|0.065921|0.062851|0.084832|0.084698|0.093222|0.089193|0.066075|0.068118|0.130237|0.123331|0.139850|0.215128|0.211177|0.500000|
|1.382126|1.500648|1.535740|1.948823|1.350072|1.392811|1.829961|1.773867|1.315455|9.854687|1.724347|1.199735|1.142772|1.206815|1.262291|1.669014|3.091792|2.311358|1.804022|2.109130|2.228701|3.637074|2.704220|3.305525|5.596494|0.104396|3.942837|3.009133|5.659104|6.757528|8.848988|17.514167|8.846979|6.756112|0.036877|0.043144|0.035390|0.034530|0.031962|0.031053|0.030139|0.035046|0.032254|0.033585|0.037443|0.044267|0.048087|0.048436|0.060703|0.060032|0.059134|0.058013|0.071594|0.067515|0.088513|0.093243|0.121568|0.111897|0.079123|0.079338|0.133084|0.139301|0.200454|0.173591|0.215141|0.303794|0.500000|
|1.264228|1.377180|1.422492|1.805413|1.241778|1.305432|1.747576|1.706660|1.250702|9.145313|1.647617|1.165688|1.108096|1.155396|1.193137|1.564295|2.897442|2.200276|1.763375|2.035587|2.264269|3.697345|2.994330|3.771950|6.256669|0.127398|3.691328|2.956418|6.849966|5.625352|6.755157|8.833009|17.520313|8.841647|0.033607|0.039501|0.032597|0.033872|0.031161|0.030402|0.029140|0.033695|0.030758|0.031556|0.035038|0.042293|0.047806|0.047978|0.057077|0.056872|0.061548|0.059959|0.083015|0.074769|0.111736|0.098477|0.107101|0.096432|0.073507|0.081945|0.206820|0.125854|0.131348|0.197700|0.138824|0.215329|0.173601|0.500000|
|1.275242|1.388315|1.416651|1.790421|1.241339|1.280946|1.704356|1.651396|1.210103|8.936939|1.585654|1.116171|1.060174|1.105260|1.148962|1.543467|2.826798|2.179120|1.725331|1.993586|2.167284|3.493017|2.698065|3.233399|5.578039|0.115233|3.633166|2.911036|5.532330|4.835974|5.489700|8.804347|17.578430|8.868375|0.034101|0.040127|0.032533|0.032232|0.029946|0.028959|0.028013|0.032026|0.029483|0.030570|0.033722|0.042148|0.046952|0.046311|0.055684|0.056869|0.059351|0.056397|0.075139|0.066719|0.090636|0.084967|0.113151|0.094100|0.074416|0.081540|0.142247|0.106493|0.127773|0.138788|0.123144|0.210984|0.215084|0.303882|0.500000|
|1.521613|1.687602|1.725596|2.141369|1.470450|1.516869|2.007256|1.922327|1.403258|10.465623|1.815718|1.266307|1.188434|1.241077|1.306125|1.912719|3.503320|2.729954|2.188387|2.643636|2.893999|4.935630|3.657906|4.474968|9.269418|0.184199|6.503750|4.506375|8.808971|6.811960|5.679788|6.794548|8.859225|17.545330|0.040385|0.049246|0.038084|0.036640|0.033947|0.032255|0.031299|0.035957|0.032857|0.034636|0.038547|0.052180|0.059055|0.057756|0.073861|0.076721|0.078302|0.072643|0.099725|0.085597|0.114863|0.115293|0.236122|0.156064|0.112717|0.123599|0.174056|0.139662|0.202708|0.131238|0.127363|0.139507|0.199310|0.173940|0.216348|0.500000|
|1.421782|1.575342|1.620700|2.017349|1.380822|1.441834|1.932796|1.861729|1.348969|9.898923|1.752695|1.236076|1.159459|1.201053|1.253233|1.805886|3.306138|2.602627|2.124865|2.522202|2.879910|4.857505|3.903785|4.794674|9.592384|0.231380|5.432749|4.218769|8.803875|5.481272|4.835530|5.486199|8.812030|17.512507|0.037684|0.045803|0.035859|0.035963|0.033223|0.031661|0.030499|0.034870|0.031746|0.033134|0.036738|0.049980|0.058233|0.056729|0.068968|0.071876|0.080031|0.073476|0.112969|0.091071|0.133366|0.114466|0.168348|0.125070|0.100493|0.123749|0.214447|0.122777|0.140040|0.126470|0.106668|0.123317|0.138963|0.215332|0.213185|0.302056|0.500000|
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