Version2.0
2020-07-17T16:04:55Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
26-May-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCC[C@H](c1nnnn1C(C)(C)C)[NH+](CCc2ccccc2)Cc3cc4cc(c(cc4[nH]c3=O)C)C C13499445
RHF
6-31G(d)
(6D,7F)
CCC[C@H](c1nnnn1C(C)(C)C)[NH+](CCc2ccccc2)Cc3cc4cc(c(cc4[nH]c3=O)C)C
C01[X(C29H39N6O1)]
219
C1
618
CCC[C@H](c1nnnn1C(C)(C)C)[NH+](Cc1cc2cc(C)c(cc2[nH]c1=O)C)CCc1ccccc1
CCC[C@H](c1nnnn1C(C)(C)C)[NH+](Cc1cc2cc(C)c(cc2[nH]c1=O)C)CCc1ccccc1
CCC[C@@H]([NH+](CCc1ccccc1)CC2=Cc3cc(C)c(C)cc3NC2=O)c4nnnn4C(C)(C)C
InChIKey=LMPHOZTZYPSNMZ-AREMUKBSSA-O
InChI=1S/C29H38N6O/c1-7-11-26(27-31-32-33-35(27)29(4,5)6)34(15-14-22-12-9-8-10-13-22)19-24-18-23-16-20(2)21(3)17-25(23)30-28(24)36/h8-10,12-13,16-18,26H,7,11,14-15,19H2,1-6H3,(H,30,36)/p+1/t26-/m1/s1
InChI=1/C29H38N6O/c1-7-11-26(27-31-32-33-35(27)29(4,5)6)34(15-14-22-12-9-8-10-13-22)19-24-18-23-16-20(2)21(3)17-25(23)30-28(24)36/h8-10,12-13,16-18,26H,7,11,14-15,19H2,1-6H3,(H,30,36)/p+1/t26-/m1/s1/fC29H39N6O/h30,34H/q+1
CCC[C@H](c1nnnn1C(C)(C)C)[NH+](CCc2ccccc2)Cc3cc4cc(c(cc4[nH]c3=O)C)C
C01[X(C29H39N6O1)]
219
C01
618
CCC[C@H](c1nnnn1C(C)(C)C)[NH+](Cc1cc2cc(C)c(cc2[nH]c1=O)C)CCc1ccccc1
CCC[C@H]([C]1[N][N][N][N]1C(C)(C)C)[NH](CC1=[CH][C]2[CH][C]([C]([CH][C]2NC1=O)C)C)CC[C]1[CH][CH][CH][CH][CH]1
CCC[C@H]([C]1[N][N][N]N1C(C)(C)C)[NH](CC[C]2[CH][CH][CH][CH][CH]2)CC3=C[C]4[CH][C](C)[C](C)[CH][C]4NC3=O
InChIKey=QTSKLZBVOKFXOZ-AREMUKBSSA-N
InChI=1S/C29H39N6O/c1-7-11-26(27-31-32-33-35(27)29(4,5)6)34(15-14-22-12-9-8-10-13-22)19-24-18-23-16-20(2)21(3)17-25(23)30-28(24)36/h8-10,12-13,16-18,26,34H,7,11,14-15,19H2,1-6H3,(H,30,36)/t26-/m1/s1
InChI=1/C29H39N6O/c1-7-11-26(27-31-32-33-35(27)29(4,5)6)34(15-14-22-12-9-8-10-13-22)19-24-18-23-16-20(2)21(3)17-25(23)30-28(24)36/h8-10,12-13,16-18,26,34H,7,11,14-15,19H2,1-6H3,(H,30,36)/t26-/m1/s1/f/h30H
3906.2099586440
-1522.2466801
1-A
22172.8700
131
487
618
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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10.12582
2.5645 4.8771 2.8163
6.1883
|XX|YY|ZZ|XY|XZ|YZ|
-118.7388 -185.2213 -206.2742 -12.1361 -14.0083 -3.1235
|XX|YY|ZZ|XY|XZ|YZ|
51.3393 -15.1432 -36.1961 -12.1361 -14.0083 -3.1235
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
239.1578 -33.6596 42.9519 -30.8901 200.7195 63.1477 59.8644 -0.7397 -37.4408 8.2251
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
15.7027 17.5913 21.3658 23.7502 29.3917 37.5733 47.7483 51.5516 67.8666 75.1618 78.4891 94.8436 101.5773 109.4594 128.0586 133.4271 136.1223 142.1531 184.2190 190.8107 197.3326 213.6386 233.1544 247.4382 250.7350 256.4372 276.5617 279.4172 293.3406 295.7155 301.0768 319.4991 327.0425 338.2615 338.9653 359.7068 374.8330 383.2768 392.9446 399.0691 406.8609 417.6225 422.5034 440.1262 455.6555 457.7591 490.4456 492.3273 520.9275 529.6263 550.5609 561.3584 567.3050 596.8525 615.5798 639.1455 660.7840 666.8577 680.4002 696.6052 719.3009 746.8717 773.8902 785.3190 802.4502 811.6182 813.8488 815.7673 822.9744 837.3092 849.0000 851.8760 873.1690 883.1413 893.8206 896.4035 938.3476 961.1716 962.9148 971.0126 972.6873 988.4711 1006.4651 1012.4347 1022.7063 1025.6261 1046.1502 1065.2379 1068.9991 1089.7922 1092.2080 1103.9859 1106.8871 1107.0578 1127.4457 1129.5129 1130.8867 1137.0052 1139.2605 1145.1350 1153.1394 1158.1076 1158.7982 1162.0364 1182.4459 1185.6703 1186.2485 1216.0730 1217.1333 1235.7268 1244.6970 1256.2069 1269.5265 1283.2758 1296.2186 1298.8600 1303.9337 1314.8976 1318.0469 1330.8355 1354.8446 1360.0491 1372.7044 1380.5319 1382.8927 1387.6897 1410.2557 1412.6227 1423.7561 1429.9048 1441.9040 1456.3646 1463.9866 1471.3415 1491.7627 1494.9978 1501.8726 1514.4580 1546.8690 1559.7672 1561.8196 1563.3940 1566.5354 1569.8013 1572.4208 1577.9829 1580.3558 1591.4173 1593.7696 1607.6435 1616.9264 1617.7452 1620.9802 1621.5849 1623.1655 1631.8862 1633.6490 1635.6423 1636.3325 1637.2288 1638.6218 1640.2611 1642.9638 1644.1347 1645.5969 1648.0415 1650.1274 1657.2847 1663.3697 1669.8909 1671.3211 1671.5600 1687.9311 1732.6942 1767.2609 1786.7395 1810.2933 1814.5703 1834.8421 1884.3876 3205.9921 3210.5877 3211.0128 3216.3685 3220.2575 3222.5199 3230.8449 3232.5732 3241.3445 3245.7216 3266.3132 3273.0873 3274.0483 3275.2789 3287.1030 3290.0096 3290.5471 3293.6544 3296.8883 3301.9286 3304.8179 3307.6032 3315.6381 3315.7538 3338.7037 3339.3098 3342.5094 3346.7957 3355.7619 3363.0016 3365.8785 3366.9988 3368.4764 3371.8090 3383.0813 3395.7879 3398.9882 3570.7480 3834.4124
4.0179 4.8277 4.9905 5.1493 3.9560 4.3264 3.1463 3.7624 4.0703 3.5636 4.0179 3.7549 1.8891 4.9842 3.7695 2.8632 1.4009 4.4048 3.8190 3.9834 1.1809 2.8793 1.9375 3.3236 1.2354 2.7022 1.6776 2.4912 2.7306 2.8946 1.1649 3.3083 2.7980 3.2680 3.1053 3.2864 1.7730 2.5550 2.6439 3.4121 1.4676 5.8122 3.2974 3.9373 2.9174 2.9424 3.8342 3.1904 3.0269 4.1410 4.0866 4.2159 3.4289 3.8417 3.1310 4.3035 4.4274 4.7474 6.3302 3.7181 1.5112 2.4640 2.2367 1.6596 3.9287 5.7215 3.5948 5.2473 2.0587 4.6734 1.8489 1.6661 4.2046 2.9438 3.4942 4.3473 3.1872 1.3630 1.4655 2.4334 1.4685 1.9416 1.3723 1.7066 1.9841 1.7846 1.4526 1.1981 2.8740 4.0790 2.1456 1.5494 2.2196 1.4936 1.7910 1.9778 2.2275 1.3434 1.7968 1.7927 3.2063 3.6479 1.4560 1.5554 1.6128 1.8883 2.8734 2.7388 2.4431 2.0470 2.1563 2.7043 3.0870 3.4587 2.9132 5.1244 1.1935 1.2792 2.4527 2.0958 1.4052 2.2229 2.3859 1.4864 2.5497 1.6956 2.4088 2.2409 1.7831 1.3060 3.9938 1.1602 1.2422 1.3372 1.3200 1.2530 2.5104 1.3219 1.5012 1.6886 1.3190 1.2618 1.2882 1.3154 1.3169 1.2439 1.4775 1.4035 1.2214 2.6029 4.0340 1.5966 1.0688 1.0447 2.0644 1.0805 1.0543 1.2574 1.1022 1.0433 1.0783 1.1109 1.0635 1.1695 1.0796 1.4866 1.0912 1.0705 1.1000 1.1781 1.9427 2.1153 1.4953 4.5660 6.6836 5.1831 5.2251 5.7332 6.3591 5.7236 1.0612 1.0387 1.0383 1.0376 1.0381 1.0398 1.0531 1.0791 1.0695 1.0809 1.1026 1.1020 1.0633 1.1032 1.1032 1.1024 1.1024 1.1023 1.1020 1.1028 1.0778 1.1013 1.0997 1.0918 1.1012 1.0942 1.1020 1.0900 1.0902 1.0928 1.0862 1.0927 1.0930 1.0909 1.0951 1.0989 1.1045 1.0789 1.0786
0.0006 0.0009 0.0013 0.0017 0.0020 0.0036 0.0042 0.0059 0.0110 0.0119 0.0146 0.0199 0.0115 0.0352 0.0364 0.0300 0.0153 0.0524 0.0764 0.0854 0.0271 0.0774 0.0621 0.1199 0.0458 0.1047 0.0756 0.1146 0.1384 0.1491 0.0622 0.1990 0.1763 0.2203 0.2102 0.2505 0.1468 0.2211 0.2405 0.3202 0.1431 0.5972 0.3468 0.4494 0.3569 0.3633 0.5434 0.4556 0.4840 0.6844 0.7298 0.7827 0.6502 0.8063 0.6991 1.0358 1.1390 1.2439 1.7266 1.0630 0.4607 0.8098 0.7893 0.6030 1.4905 2.2206 1.4029 2.0574 0.8215 1.9304 0.7852 0.7124 1.8887 1.3527 1.6447 2.0582 1.6534 0.7419 0.8006 1.3518 0.8186 1.1177 0.8190 1.0306 1.2227 1.1060 0.9366 0.8010 1.9351 2.8542 1.5080 1.1126 1.6023 1.0785 1.3413 1.4867 1.6785 1.0233 1.3740 1.3850 2.5120 2.8827 1.1519 1.2375 1.3286 1.5641 2.3823 2.3863 2.1324 1.8417 1.9683 2.5143 2.9314 3.3558 2.8839 5.0935 1.1956 1.3031 2.5105 2.1870 1.5197 2.4226 2.6489 1.6691 2.8729 1.9238 2.8226 2.6347 2.1296 1.5732 4.8923 1.4498 1.5687 1.7056 1.7307 1.6499 3.3363 1.7863 2.1164 2.4205 1.8957 1.8172 1.8625 1.9098 1.9184 1.8248 2.1741 2.0943 1.8279 3.9636 6.2139 2.4619 1.6547 1.6186 3.2046 1.6954 1.6579 1.9821 1.7388 1.6478 1.7059 1.7610 1.6915 1.8625 1.7225 2.3789 1.7506 1.7323 1.7932 1.9356 3.1972 3.4822 2.5101 8.0767 12.2987 9.7490 10.0888 11.1222 12.6136 11.9746 6.4263 6.3084 6.3073 6.3242 6.3429 6.3620 6.4764 6.6439 6.6203 6.7092 6.9306 6.9557 6.7157 6.9727 7.0229 7.0306 7.0326 7.0455 7.0572 7.0838 6.9355 7.0990 7.1229 7.0722 7.2322 7.1887 7.2541 7.1936 7.2331 7.2822 7.2506 7.2983 7.3068 7.3076 7.3850 7.4658 7.5180 8.1051 9.3438
1.0513 0.5369 0.7867 1.1841 0.5940 2.4248 0.1920 0.1465 1.2516 0.7517 0.2727 0.5158 0.1514 0.5835 2.9336 0.2767 0.5591 0.3286 2.1696 4.1848 0.6753 1.7779 2.8101 1.4238 1.3096 1.7697 2.9024 0.3573 1.5795 3.3803 0.6873 1.9552 1.8495 5.8715 2.4638 1.1137 1.7627 0.6526 3.0422 2.5821 2.4082 17.5732 5.8082 5.8917 0.0251 1.9668 2.8856 1.8550 7.8664 21.4806 5.9158 4.2089 10.1198 7.6738 26.9817 4.5960 37.2006 1.2115 0.0656 1.2020 42.8465 19.3367 7.2837 28.6172 9.1384 1.9460 0.2668 0.5351 21.3991 12.5669 38.1292 16.1083 43.2029 15.7329 4.5936 7.2044 14.9577 3.9306 5.7357 1.4636 33.7548 2.4330 3.2069 0.5121 31.3284 15.4955 4.8055 0.0813 45.3354 9.3465 8.7004 20.6688 6.2286 1.1661 1.0926 2.6572 4.6912 0.1069 0.3399 0.6910 44.8775 0.2707 6.4948 1.2006 0.0407 1.6809 4.9994 4.2436 15.9745 14.1928 24.7784 2.8540 90.7766 12.7327 13.6419 11.1533 0.7065 11.6835 1.6681 4.8234 80.2276 28.9870 94.9354 16.9940 12.9788 73.2139 16.8668 8.4618 8.0545 0.1223 6.8387 2.7833 29.3266 15.1573 6.2943 1.6649 39.3175 27.4875 35.5247 89.6360 4.4521 9.3067 56.5952 3.6414 10.1850 1.6647 14.7199 132.8024 12.8267 39.9491 11.4963 24.0096 0.6417 0.1423 7.8834 6.6603 0.6891 7.8026 1.7810 17.2361 3.2952 10.5448 14.8708 9.2493 15.9871 29.0605 8.4925 7.8536 2.7965 26.7812 25.1230 17.2438 96.1577 41.7428 74.0236 2.7937 2.2518 10.9395 100.5486 1230.1029 37.7705 21.7436 14.1632 36.5014 21.1881 21.9105 14.5117 7.8837 29.6928 19.8894 10.3874 20.2711 11.6185 59.4880 10.4466 28.2163 9.6965 23.2520 43.8384 13.4532 2.7649 46.1625 7.5146 28.3122 6.2637 8.4821 1.2763 12.8279 6.2952 2.5916 6.8631 20.2630 1.4790 3.0926 24.3972 17.2524 1.8892 236.0834 86.7867
1.9918 3.4937 5.8199 0.4213 4.9651 2.6263 0.3630 2.0202 1.3973 0.2333 0.8824 1.6582 0.1357 0.9293 0.8068 0.6689 0.8580 0.7724 2.3605 1.8403 0.2345 1.2876 0.2292 2.3275 0.3536 1.1884 0.3837 0.3469 1.2517 1.7815 0.1018 0.9372 0.1098 1.2181 0.7923 0.3608 1.2408 0.0720 0.2854 0.4037 0.9761 8.2630 0.4670 3.4457 0.0502 5.3892 3.9950 0.7029 0.3791 1.6771 1.4496 4.8313 1.7194 0.5807 8.3195 2.0722 5.8031 1.6556 5.0009 1.3074 4.3962 6.9424 2.8797 1.2581 6.2934 25.8936 1.3112 0.9610 3.7768 1.6176 2.4560 1.2672 4.1554 7.0808 10.4301 2.7033 10.4676 2.1093 3.2879 2.7086 2.7297 5.7691 1.6125 6.9978 7.7200 8.1491 0.9874 0.1215 8.0346 24.5620 7.1216 9.8555 4.2199 1.1245 5.9612 9.2900 10.8101 0.1151 10.4563 3.3875 5.2735 5.3728 0.4115 4.2089 0.5050 0.2589 10.0672 5.8358 2.3547 5.0778 7.9846 16.7027 9.3367 4.8497 7.2318 9.9185 3.5643 7.9889 7.2163 5.5133 19.1035 3.1260 88.6906 4.2662 4.6761 3.0216 13.0665 5.4943 138.8111 4.3876 363.4727 13.4923 11.7692 3.4450 0.9340 6.8770 105.3787 14.6799 2.1888 19.5843 2.8351 1.4412 1.9169 9.5814 6.8309 30.4099 4.7209 17.1251 0.9920 11.7749 16.6869 84.8415 7.3498 24.2699 1.0845 36.0363 15.9093 6.9878 12.4564 14.5717 15.1714 5.2308 12.8272 29.8161 30.0914 43.7826 1.7878 18.8913 1.6867 6.3011 8.6559 0.9870 3.9533 12.4170 272.8614 8.3138 31.5430 13.0329 307.2960 101.1392 55.1047 114.9896 50.7433 348.5504 5.8791 18.4693 118.0117 247.9162 154.7302 29.0479 46.6207 152.7309 103.0420 30.7681 26.1275 97.8665 24.0720 43.8286 90.9868 81.3689 118.6246 120.4906 47.1581 29.1129 54.4729 44.1981 42.0694 39.2585 50.5504 4.8973 33.0804 5.7704 169.3909 87.7038 50.3794 252.3398 13.4998 37.7086 53.1218
0.7493 0.7336 0.7466 0.7450 0.7456 0.7483 0.7140 0.7469 0.7481 0.5357 0.7239 0.7360 0.7320 0.7326 0.3240 0.3999 0.7477 0.6561 0.7063 0.2751 0.7180 0.5476 0.1263 0.7433 0.4566 0.3540 0.6580 0.6879 0.6015 0.3257 0.7494 0.3965 0.5903 0.5141 0.4681 0.3460 0.1888 0.6832 0.7388 0.5642 0.2223 0.3661 0.5372 0.5551 0.7499 0.7494 0.1035 0.6290 0.7144 0.4183 0.2562 0.4749 0.7470 0.7329 0.1557 0.0439 0.3917 0.0874 0.7457 0.4904 0.5046 0.4144 0.2858 0.3515 0.1651 0.1282 0.4177 0.0748 0.1400 0.3915 0.1605 0.7397 0.3255 0.2490 0.4130 0.6926 0.1701 0.7183 0.6841 0.0967 0.7043 0.7450 0.3845 0.7480 0.1531 0.3663 0.5957 0.6218 0.5901 0.0951 0.6548 0.4374 0.6246 0.5282 0.5475 0.7190 0.0178 0.7500 0.6178 0.5133 0.7077 0.3133 0.7117 0.6808 0.7225 0.7457 0.6361 0.2574 0.3927 0.7313 0.4029 0.4274 0.6727 0.3478 0.6403 0.5583 0.7500 0.5826 0.0930 0.2661 0.3321 0.1896 0.3072 0.7173 0.7123 0.6687 0.3344 0.4022 0.2716 0.4709 0.2510 0.6840 0.6644 0.7447 0.7336 0.6743 0.2922 0.6953 0.3321 0.5504 0.4260 0.7456 0.4300 0.4064 0.5404 0.4726 0.7289 0.4911 0.6370 0.1379 0.3310 0.2874 0.5060 0.7499 0.6268 0.6842 0.6992 0.0626 0.4228 0.7479 0.4955 0.7044 0.7330 0.5678 0.7448 0.3482 0.7260 0.7357 0.6818 0.5945 0.6919 0.6672 0.3369 0.1706 0.3672 0.7489 0.5802 0.1768 0.4225 0.3026 0.1962 0.0055 0.0963 0.0554 0.1680 0.0286 0.0561 0.2483 0.0835 0.3231 0.7489 0.7491 0.1060 0.6404 0.6393 0.6192 0.6673 0.7428 0.5969 0.7438 0.2816 0.5916 0.6329 0.5285 0.7269 0.1638 0.4857 0.5352 0.5279 0.6651 0.0978 0.2575 0.3368 0.5819 0.7464 0.1165 0.6834 0.2095 0.2364
0.8567 0.8464 0.8549 0.8539 0.8543 0.8560 0.8331 0.8551 0.8559 0.6977 0.8399 0.8479 0.8452 0.8457 0.4894 0.5713 0.8556 0.7923 0.8279 0.4315 0.8358 0.7076 0.2243 0.8527 0.6270 0.5229 0.7938 0.8151 0.7512 0.4913 0.8568 0.5679 0.7424 0.6791 0.6377 0.5141 0.3177 0.8118 0.8497 0.7214 0.3637 0.5360 0.6989 0.7139 0.8570 0.8567 0.1876 0.7722 0.8334 0.5898 0.4079 0.6440 0.8552 0.8459 0.2695 0.0841 0.5629 0.1608 0.8543 0.6581 0.6707 0.5860 0.4446 0.5202 0.2835 0.2273 0.5892 0.1393 0.2456 0.5627 0.2766 0.8504 0.4911 0.3987 0.5846 0.8184 0.2907 0.8361 0.8124 0.1764 0.8265 0.8539 0.5554 0.8558 0.2655 0.5362 0.7466 0.7668 0.7423 0.1737 0.7914 0.6086 0.7689 0.6913 0.7076 0.8365 0.0349 0.8571 0.7638 0.6784 0.8288 0.4771 0.8316 0.8101 0.8389 0.8543 0.7776 0.4094 0.5639 0.8448 0.5744 0.5989 0.8044 0.5161 0.7807 0.7165 0.8571 0.7363 0.1701 0.4203 0.4986 0.3188 0.4700 0.8354 0.8320 0.8015 0.5012 0.5737 0.4272 0.6403 0.4012 0.8123 0.7984 0.8537 0.8463 0.8055 0.4522 0.8203 0.4986 0.7100 0.5975 0.8543 0.6014 0.5779 0.7016 0.6419 0.8432 0.6587 0.7783 0.2423 0.4974 0.4465 0.6720 0.8571 0.7706 0.8125 0.8230 0.1179 0.5943 0.8557 0.6626 0.8266 0.8459 0.7244 0.8537 0.5165 0.8412 0.8477 0.8108 0.7457 0.8179 0.8004 0.5040 0.2915 0.5371 0.8565 0.7343 0.3005 0.5940 0.4646 0.3280 0.0109 0.1757 0.1050 0.2877 0.0557 0.1062 0.3978 0.1542 0.4884 0.8564 0.8566 0.1917 0.7808 0.7800 0.7648 0.8004 0.8524 0.7476 0.8531 0.4394 0.7434 0.7752 0.6915 0.8419 0.2814 0.6538 0.6972 0.6910 0.7989 0.1782 0.4096 0.5039 0.7357 0.8548 0.2086 0.8119 0.3465 0.3824
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 72 73 74 75
6 6 6 6 1 6 7 7 7 7 6 6 6 6 7 1 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 1 6 8 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
12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 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
14562.5119 28931.4079 34840.7807
0.99985 -0.01098 -0.01337 0.01084 0.99988 -0.01104 0.01349 0.01089 0.99985
1
0.00595 0.00299 0.00249
0.12393 0.06238 0.05180
22.59 25.31 30.74 34.17 42.29 54.06 68.70 74.17 97.64 108.14 112.93 136.46 146.15 157.49 184.25 191.97 195.85 204.53 265.05 274.53 283.92 307.38 335.46 356.01 360.75 368.96 397.91 402.02 422.05 425.47 433.18 459.69 470.54 486.68 487.70 517.54 539.30 551.45 565.36 574.17 585.38 600.87 607.89 633.24 655.59 658.61 705.64 708.35 749.50 762.01 792.13 807.67 816.23 858.74 885.68 919.59 950.72 959.46 978.94 1002.26 1034.91 1074.58 1113.46 1129.90 1154.55 1167.74 1170.95 1173.71 1184.08 1204.70 1221.52 1225.66 1256.30 1270.64 1286.01 1289.72 1350.07 1382.91 1385.42 1397.07 1399.48 1422.19 1448.08 1456.67 1471.45 1475.65 1505.18 1532.64 1538.05 1567.97 1571.44 1588.39 1592.56 1592.81 1622.14 1625.12 1627.09 1635.90 1639.14 1647.59 1659.11 1666.26 1667.25 1671.91 1701.28 1705.92 1706.75 1749.66 1751.18 1777.94 1790.84 1807.40 1826.57 1846.35 1864.97 1868.77 1876.07 1891.84 1896.38 1914.78 1949.32 1956.81 1975.02 1986.28 1989.67 1996.58 2029.04 2032.45 2048.47 2057.31 2074.58 2095.38 2106.35 2116.93 2146.31 2150.97 2160.86 2178.97 2225.60 2244.16 2247.11 2249.38 2253.90 2258.59 2262.36 2270.37 2273.78 2289.69 2293.08 2313.04 2326.40 2327.57 2332.23 2333.10 2335.37 2347.92 2350.46 2353.32 2354.32 2355.61 2357.61 2359.97 2363.86 2365.54 2367.65 2371.16 2374.17 2384.46 2393.22 2402.60 2404.66 2405.00 2428.56 2492.96 2542.69 2570.72 2604.61 2610.76 2639.93 2711.21 4612.71 4619.32 4619.93 4627.64 4633.23 4636.49 4648.47 4650.95 4663.57 4669.87 4699.50 4709.24 4710.63 4712.40 4729.41 4733.59 4734.36 4738.83 4743.49 4750.74 4754.90 4758.90 4770.46 4770.63 4803.65 4804.52 4809.13 4815.29 4828.19 4838.61 4842.75 4844.36 4846.49 4851.28 4867.50 4885.78 4890.39 5137.51 5516.86
0.698230
0.731346
0.732290
0.629975
-1521.548450
-1521.515334
-1521.514390
-1521.616705
3.431662D-04
MUNgauss
RevisionA2.0
retrievium
17-Jul-2020
DUDE CCC[C@H](c1nnnn1C(C)(C)C)[NH+](CCc2ccccc2)Cc3cc4cc(c(cc4[nH]c3=O)C)C C13499445
RHF
6-31G(d)
(6D,10F)
C1
487.318535
|X|Y|Z|
75.983843 51.266285 117.350364
77.033420
26
|36.858105|
|12.459249|36.858105|
|7.523264|12.423861|36.858105|
|4.850759|7.364420|12.370656|36.858105|
|4.627628|6.958658|9.016261|17.726630|0.500000|
|3.771896|4.867776|7.531108|12.637143|0.249277|36.858105|
|3.290532|4.034619|5.756470|7.757784|0.161600|14.706693|53.358707|
|2.802467|3.265749|4.382668|5.357584|0.125892|9.049226|19.497015|53.358707|
|2.802526|3.246004|4.329389|5.265737|0.132316|8.918126|12.246745|20.773288|53.358707|
|3.297320|3.985663|5.585315|7.387693|0.190837|14.193784|12.131841|12.371519|19.481702|53.358707|
|3.150993|3.674666|4.714616|5.567862|0.166469|7.167247|7.132460|7.443201|10.776161|17.221733|36.858105|
|2.525614|2.886866|3.481069|4.128212|0.123229|5.164164|5.853030|6.551272|9.310853|10.587752|12.423334|36.858105|
|3.163008|3.449657|4.357950|4.472654|0.126548|5.417257|5.975090|6.411780|8.702045|10.588558|12.437565|7.545144|36.858105|
|3.504146|4.216726|5.053094|5.957000|0.209870|6.091289|5.947126|5.637433|6.976836|10.327270|12.470372|7.650214|7.581686|36.858105|
|4.171354|6.119083|7.411249|12.549828|0.259457|7.628923|8.964304|6.240019|5.713104|6.956586|4.031794|3.343437|3.336649|4.276876|53.358707|
|4.635597|7.220288|7.206352|9.427692|0.234009|5.730469|6.742046|5.066687|4.775817|5.767015|3.587721|2.996696|3.053615|3.984864|25.537173|0.500000|
|3.665926|4.816736|5.692888|7.135545|0.152438|5.989521|8.854670|6.162558|5.224675|5.758566|3.309041|2.847426|2.881399|3.304727|17.007521|0.256755|36.858105|
|4.098330|5.042917|5.905021|5.864620|0.125765|5.074542|7.633333|5.606786|4.759209|5.122900|3.015631|2.560298|2.777963|2.973066|9.924838|0.183982|12.475339|36.858105|
|3.208096|3.661312|4.030378|4.050864|0.093549|3.791362|5.918181|4.751526|4.010293|4.116920|2.490295|2.195650|2.328992|2.427455|6.669124|0.127776|7.707395|12.557250|36.858105|
|2.984381|3.318874|3.401193|3.365962|0.081245|3.068726|4.565551|3.810759|3.331379|3.447766|2.160916|1.930552|2.030911|2.151164|5.557177|0.113503|5.709804|7.534026|13.711438|36.858105|
|2.473483|2.676309|2.741952|2.734886|0.067541|2.577522|3.859215|3.352053|2.945004|2.988582|1.899325|1.729116|1.799423|1.876482|4.367701|0.088484|4.208261|5.007252|7.904618|13.750292|36.858105|
|2.235965|2.406224|2.539185|2.563442|0.063211|2.511311|3.863016|3.436310|2.978219|2.950279|1.863800|1.714316|1.774134|1.807491|3.993199|0.078601|3.818531|4.427332|6.837931|7.936948|13.751244|36.858105|
|2.324114|2.525901|2.769268|2.828147|0.068467|2.861945|4.581968|4.076941|3.432068|3.335793|2.061776|1.890923|1.961500|1.961104|4.348704|0.082855|4.272661|5.015565|7.906463|6.885255|7.948145|13.747503|36.858105|
|2.732345|3.044184|3.453381|3.543777|0.082856|3.584886|5.924076|4.995866|4.091227|4.013961|2.409394|2.163665|2.272842|2.281122|5.516615|0.102277|5.870619|7.559007|13.704229|7.954470|6.881725|7.934080|13.753191|36.858105|
|3.250267|4.384690|4.933345|7.668406|0.212367|6.237836|7.524671|5.793468|5.461214|6.489974|3.915378|3.478901|3.104818|4.203998|17.123873|0.264520|7.717410|4.892631|3.871016|3.389450|2.818235|2.628518|2.833476|3.415030|36.858105|
|2.882835|3.724385|3.827847|5.012703|0.140799|4.211157|5.426602|4.445891|4.179635|4.716301|3.010478|2.773881|2.502215|3.251551|10.308053|0.209057|6.314887|4.293841|3.679822|3.440362|2.906185|2.654579|2.758964|3.202439|12.670247|36.858105|
|2.407266|2.963443|3.074339|3.852651|0.106870|3.519715|4.757393|4.075531|3.800125|4.108191|2.644972|2.529384|2.226839|2.774045|7.097501|0.138880|5.015958|3.631245|3.346190|3.185211|2.809111|2.619078|2.705799|3.036077|7.585187|14.172256|36.858105|
|2.160645|2.581321|2.588817|3.065408|0.085781|2.798851|3.786171|3.331289|3.139017|3.356740|2.224445|2.145726|1.919737|2.346912|5.334412|0.110006|3.877336|3.053203|2.927275|2.923607|2.659388|2.457193|2.459048|2.662869|4.967204|7.838611|13.254942|36.858105|
|1.870810|2.178832|2.205053|2.561149|0.071278|2.421113|3.333609|3.017423|2.843182|2.971901|1.985003|1.951959|1.732972|2.059240|4.253966|0.086143|3.177950|2.607319|2.580563|2.592395|2.445309|2.311998|2.303596|2.424825|3.802178|5.115125|7.617101|13.562734|36.858105|
|1.713341|1.958993|1.951148|2.206077|0.061635|2.079131|2.850018|2.606849|2.475504|2.582256|1.751479|1.724054|1.552095|1.823921|3.570834|0.073612|2.666490|2.275547|2.279060|2.340359|2.249559|2.119506|2.073721|2.143891|3.053609|3.922017|5.071455|7.849312|13.901197|36.858105|
|1.757653|2.001009|1.947453|2.166051|0.060928|1.998303|2.702922|2.455143|2.346604|2.475918|1.695006|1.650380|1.512096|1.789972|3.498219|0.074075|2.578798|2.236856|2.224746|2.326797|2.222905|2.052222|1.981124|2.053410|2.920931|3.779753|4.504593|6.821317|7.945514|13.426864|36.858105|
|1.985842|2.291925|2.190332|2.438718|0.069043|2.189638|2.920981|2.610196|2.499695|2.679255|1.832758|1.759116|1.627966|1.964468|4.015225|0.087326|2.903863|2.492985|2.430241|2.552235|2.376709|2.149250|2.074614|2.188115|3.348520|4.543338|5.134537|7.897229|6.893658|7.864488|13.833016|36.858105|
|2.243682|2.668835|2.572244|2.951836|0.083625|2.606104|3.456635|3.029501|2.886103|3.128694|2.109220|2.006851|1.843181|2.271300|5.081075|0.110939|3.611364|2.954082|2.809901|2.891214|2.612376|2.352930|2.308034|2.493309|4.433713|6.805385|7.859493|13.706109|7.925257|6.808606|7.914203|13.668174|36.858105|
|2.636557|3.220504|2.998583|3.426991|0.098337|2.878688|3.720503|3.194116|3.061692|3.398746|2.296024|2.133961|2.002178|2.529911|6.042396|0.141078|4.072300|3.315972|3.025896|3.103956|2.706482|2.391006|2.354028|2.601487|5.103146|7.979363|6.975871|7.982639|5.198552|4.555700|5.181684|7.873968|13.766043|53.358707|
|2.651103|3.174880|2.859153|3.146299|0.090740|2.629789|3.379988|2.925586|2.824643|3.138067|2.151773|1.991802|1.904024|2.389474|5.321022|0.126893|3.594654|3.074250|2.818463|2.946494|2.585222|2.264210|2.203822|2.414951|4.228976|5.804135|5.108114|5.789715|4.266676|4.000220|4.781165|7.284094|9.218906|25.956528|0.500000|
|3.099005|4.011566|3.766451|4.523172|0.130736|3.597023|4.531827|3.765692|3.604365|4.106297|2.722982|2.473150|2.327737|3.038997|8.673114|0.214732|5.290721|4.024856|3.452536|3.395742|2.850571|2.524852|2.546851|2.912918|7.572398|13.039086|7.837261|6.724704|4.496527|3.757682|3.940960|5.168096|7.846680|19.201211|0.265324|36.858105|
|3.773966|5.136474|4.455440|5.125124|0.151536|3.786478|4.604520|3.786348|3.670044|4.285785|2.878115|2.535893|2.484537|3.305707|9.407090|0.276169|5.278795|4.253596|3.479524|3.405700|2.801517|2.459245|2.485325|2.878177|6.825451|8.113943|5.374717|4.700393|3.491446|3.045686|3.224279|4.082550|5.389366|11.535016|0.218094|15.605860|73.516695|
|1.580957|1.765108|1.707472|1.862092|0.052395|1.729118|2.339224|2.149194|2.064993|2.167360|1.499764|1.465029|1.355008|1.580731|2.930914|0.062155|2.164707|1.933331|1.939360|2.045583|1.987788|1.843946|1.765008|1.804974|2.381075|2.926281|3.320300|4.428734|5.033981|7.499682|12.625868|7.635214|5.032768|5.276730|0.105882|3.088079|4.730444|36.858105|
|1.515874|1.706680|1.713213|1.916535|0.053358|1.842746|2.548492|2.374735|2.258691|2.322766|1.584436|1.577769|1.417042|1.630819|3.022277|0.061609|2.276248|1.986781|2.016559|2.065415|2.028409|1.949614|1.908583|1.939035|2.535846|3.066872|3.807032|4.998639|7.608694|12.608080|7.474395|5.000798|4.421125|4.555011|0.084583|2.908685|4.372216|6.443997|36.858105|
|17.552390|8.768319|6.823470|4.462061|0.112675|3.633377|4.497128|3.832365|3.750254|4.285642|2.930390|2.376560|2.986623|3.117229|5.383737|0.118767|3.708307|4.441198|3.508104|3.249143|2.677292|2.416314|2.515875|2.972461|3.053692|2.728856|2.314864|2.083451|1.819383|1.668656|1.704470|1.910722|2.147630|3.384141|0.069120|2.886432|6.069781|1.537600|1.484394|0.500000|
|17.581713|8.808793|5.482577|4.022730|0.110270|3.185536|3.845040|3.323881|3.324565|3.853793|2.749884|2.269476|2.739299|3.093984|4.995470|0.116095|3.265002|3.582359|2.921137|2.815881|2.364649|2.116732|2.159116|2.486379|2.974699|2.736349|2.302349|2.107756|1.827638|1.692240|1.757063|1.996028|2.228567|3.589050|0.075216|3.032262|6.623249|1.592194|1.495836|0.301903|0.500000|
|17.553299|8.768873|6.815475|4.536669|0.123664|3.705608|4.334291|3.794222|3.892393|4.605854|3.358572|2.653137|3.502614|3.754211|5.056609|0.110489|3.238556|3.531866|2.828094|2.607276|2.209113|2.036072|2.134843|2.487612|3.001531|2.629568|2.225461|1.997065|1.747064|1.602653|1.635320|1.830045|2.054973|3.237611|0.066149|2.770967|5.859561|1.478103|1.429263|0.301525|0.301944|0.500000|
|8.850294|17.522597|8.829484|6.878018|0.213300|4.588675|5.034430|4.178117|4.268334|5.339584|3.801373|3.002828|3.477530|4.694305|7.772012|0.190780|4.253817|4.136039|3.148859|2.905349|2.399159|2.172322|2.267153|2.679370|4.470211|3.817027|3.007938|2.630544|2.208236|1.988935|2.042907|2.355641|2.747065|4.573106|0.092679|4.210504|9.891188|1.800905|1.726208|0.172839|0.213100|0.210755|0.500000|
|8.899450|17.543808|8.763336|6.572660|0.167491|4.427165|5.261550|4.209087|4.067163|4.838599|3.203729|2.613241|2.965750|3.592145|9.060136|0.243967|5.480838|5.808211|4.154690|3.867215|3.024846|2.642723|2.727511|3.297080|4.624658|4.126285|3.230440|2.831997|2.355429|2.116512|2.180753|2.533832|2.977220|5.012195|0.101454|4.643431|11.009938|1.910723|1.823542|0.211024|0.215119|0.173379|0.304615|0.500000|
|6.829571|8.781722|17.661072|8.758690|0.175094|6.840352|8.217984|6.180839|5.782640|6.891782|4.120447|3.156446|3.974272|4.110474|8.919324|0.170909|6.008847|7.287044|4.739789|3.833724|3.041664|2.828970|3.137932|4.031640|4.394018|3.528187|2.917486|2.476797|2.136018|1.895556|1.883514|2.099057|2.443598|3.807473|0.074079|3.428410|6.967884|1.658375|1.676126|0.202506|0.139957|0.168021|0.173026|0.209148|0.500000|
|7.015902|8.899379|17.553379|9.052269|0.220146|7.149584|7.217199|5.943545|6.244282|8.305039|5.537596|3.844498|5.451720|5.904339|7.512184|0.147037|4.423384|4.550561|3.367946|2.886306|2.404166|2.266990|2.477455|3.015473|4.175283|3.285136|2.718438|2.317969|2.007982|1.790293|1.782578|1.983472|2.295233|3.579855|0.070117|3.212968|6.605924|1.577923|1.589605|0.172827|0.142418|0.208838|0.211152|0.173445|0.306811|0.500000|
|2.336517|2.624205|3.176505|3.680757|0.104936|4.753479|5.797938|7.016539|10.330599|9.561583|8.749827|17.644771|6.912783|5.526537|4.163082|0.075752|2.709362|2.471466|2.155015|1.885752|1.704078|1.709672|1.901774|2.164551|3.145803|2.550947|2.369466|2.022155|1.863214|1.649647|1.569809|1.658367|1.879291|2.689231|0.051233|2.264406|4.090771|1.399259|1.523832|0.062159|0.058343|0.067964|0.074219|0.066696|0.082662|0.096649|0.500000|
|2.394042|2.680932|3.117410|3.546514|0.107857|4.128711|4.755003|5.175062|6.807099|7.643791|8.882810|17.580437|6.861859|7.088304|3.981586|0.074797|2.503313|2.283010|1.977253|1.764255|1.589732|1.570920|1.714794|1.939801|3.038170|2.502004|2.292419|1.982972|1.813872|1.620573|1.561859|1.662798|1.876583|2.716759|0.052263|2.282727|4.185535|1.397907|1.489513|0.062147|0.060469|0.070675|0.078569|0.067231|0.078304|0.096465|0.301468|0.500000|
|2.435593|2.838477|3.370514|4.188439|0.127380|5.142987|5.888472|6.407263|8.474908|9.624253|8.773158|17.565701|5.486232|6.942745|4.807393|0.087255|2.973691|2.591584|2.230785|1.968180|1.763312|1.745077|1.919365|2.192262|3.887103|3.073799|2.824003|2.364381|2.147039|1.876726|1.782444|1.897297|2.182240|3.135815|0.059093|2.678451|4.794184|1.569458|1.711100|0.063535|0.061370|0.069772|0.082710|0.072697|0.084556|0.099484|0.301154|0.301190|0.500000|
|3.738483|3.990514|5.180569|4.852589|0.133665|5.556006|6.064507|6.142947|7.656945|9.547663|8.760531|5.480163|17.560667|6.878773|4.775498|0.090279|3.030607|3.008752|2.479794|2.156156|1.892458|1.852420|2.044561|2.389454|3.121037|2.522801|2.216888|1.917440|1.719636|1.544699|1.515618|1.642211|1.859739|2.779887|0.054288|2.385800|4.608896|1.359448|1.404449|0.097960|0.087496|0.118467|0.109346|0.092445|0.130875|0.196375|0.140739|0.140443|0.122637|0.500000|
|2.916184|3.108141|3.697680|3.744697|0.109433|4.245190|4.816356|5.109532|6.567205|7.631276|8.849681|6.885051|17.576196|6.953695|3.960603|0.075650|2.520452|2.431367|2.071855|1.838404|1.642847|1.616103|1.766920|2.017268|2.765195|2.286349|2.050869|1.793063|1.627868|1.469953|1.437928|1.544855|1.733614|2.557433|0.049991|2.157077|4.093932|1.297016|1.347523|0.075741|0.071666|0.090773|0.089010|0.074634|0.093304|0.125763|0.171453|0.205293|0.140367|0.301385|0.500000|
|2.828980|3.042671|3.831603|3.946283|0.107501|4.995840|5.971333|6.913466|9.626714|9.668892|8.789068|6.897294|17.607617|5.506064|4.177902|0.077295|2.753808|2.682566|2.293372|1.988343|1.778852|1.776634|1.983157|2.286647|2.871132|2.341289|2.120097|1.833102|1.672534|1.499158|1.451408|1.549584|1.746113|2.550449|0.049381|2.156825|4.034054|1.304049|1.379141|0.076138|0.068528|0.085606|0.083424|0.074433|0.101767|0.127237|0.207326|0.169090|0.141111|0.300939|0.301257|0.500000|
|3.300745|4.110291|4.763180|6.177357|0.237139|6.028557|5.945798|5.495586|6.532100|9.335980|8.737889|6.930379|5.487220|17.563115|6.410221|0.121477|3.506071|3.022641|2.473211|2.203702|1.919571|1.841195|1.988666|2.309709|5.001839|3.777063|3.178630|2.644818|2.292255|2.008508|1.965058|2.168199|2.542337|3.866427|0.073573|3.465868|6.611250|1.716868|1.779004|0.081649|0.082519|0.094759|0.129681|0.100851|0.107824|0.141733|0.140776|0.173999|0.206976|0.140545|0.141142|0.122671|0.500000|
|3.141712|3.598412|4.058414|4.480310|0.150718|4.551616|4.809674|4.707608|5.755600|7.569065|8.961200|7.136692|6.926434|17.599704|4.722976|0.092100|2.787953|2.552566|2.136739|1.922700|1.698607|1.639855|1.765658|2.021359|3.470046|2.823234|2.463536|2.132733|1.895825|1.699566|1.674145|1.826386|2.079258|3.125136|0.060898|2.687690|5.166384|1.493541|1.532152|0.077722|0.078892|0.095061|0.112091|0.086218|0.094872|0.130999|0.144592|0.219574|0.174469|0.168766|0.208878|0.141918|0.303519|0.500000|
|4.334899|5.313726|6.360458|6.778408|0.243901|6.106204|5.896419|5.342512|6.275205|9.106951|8.695473|5.506106|6.940362|17.593596|6.233011|0.122227|3.479504|3.211978|2.566280|2.277484|1.963813|1.871690|2.021063|2.367879|4.190210|3.269214|2.733420|2.329275|2.025990|1.804178|1.789745|1.983355|2.292780|3.542555|0.069044|3.154963|6.328017|1.583604|1.605075|0.103521|0.103673|0.132143|0.169017|0.118572|0.134735|0.222327|0.122490|0.143874|0.140474|0.206665|0.174305|0.140815|0.298500|0.304563|0.500000|
|3.166016|3.984542|4.879376|6.331648|0.138208|6.351721|10.837627|7.359355|5.866388|6.149543|3.404313|2.997030|2.932844|3.260095|12.323497|0.181838|17.733837|8.873816|6.911741|4.997022|3.959995|3.821020|4.499673|6.236150|7.293474|5.766384|5.000555|3.782871|3.201065|2.650361|2.496593|2.737739|3.367072|4.919323|0.088050|4.503311|7.651376|2.098020|2.297838|0.089216|0.078472|0.080218|0.100410|0.119097|0.143881|0.112124|0.080606|0.072012|0.087710|0.083922|0.070695|0.079427|0.096125|0.076475|0.092399|0.500000|
|3.326637|4.263480|4.575207|5.471873|0.129049|4.601252|6.599784|5.015900|4.377764|4.769780|2.873035|2.542046|2.515174|2.931272|12.558949|0.235824|17.660336|8.908340|7.240569|6.204771|4.558224|3.968094|4.202376|5.383868|7.325511|7.456929|5.958243|4.640082|3.674015|3.048142|2.963597|3.394711|4.340823|6.683420|0.117302|6.339630|10.460891|2.439631|2.540543|0.092799|0.085264|0.081195|0.107981|0.140016|0.130173|0.102185|0.067101|0.063070|0.074511|0.072842|0.062369|0.066762|0.087617|0.070172|0.085146|0.301702|0.500000|
|4.922183|6.076904|6.327429|5.621632|0.125234|4.495140|6.231041|4.779865|4.248285|4.689433|2.876220|2.423347|2.684108|2.928626|9.181911|0.195253|8.796617|17.568980|8.896166|7.181736|4.738557|3.980177|4.210389|5.655483|4.516356|4.101346|3.399636|2.939953|2.491629|2.209921|2.218365|2.509909|2.949922|4.646968|0.090208|4.136815|8.214515|1.931522|1.920540|0.151139|0.119909|0.111632|0.131504|0.213408|0.213520|0.131396|0.064270|0.060946|0.067768|0.081938|0.066109|0.070907|0.082311|0.070434|0.090033|0.173716|0.208829|0.500000|
|4.215614|5.022193|6.565945|6.159179|0.127625|5.791004|9.125527|6.559051|5.436261|5.771961|3.302768|2.747551|3.105856|3.149902|8.780926|0.155964|8.855183|17.645723|8.944035|5.704483|4.236009|3.994741|4.742702|7.165143|4.451642|3.731722|3.207098|2.699802|2.349191|2.061226|2.014603|2.217269|2.592304|3.912116|0.074521|3.453679|6.529408|1.759422|1.826068|0.129644|0.098929|0.103857|0.113028|0.147473|0.255788|0.143844|0.074435|0.067476|0.075837|0.094849|0.074082|0.084225|0.086701|0.074628|0.094835|0.217273|0.174663|0.301282|0.500000|
|3.237186|3.610302|3.514132|3.415856|0.083698|2.990884|4.285455|3.566534|3.185694|3.365444|2.142405|1.903700|2.010027|2.177288|5.703657|0.122798|5.508983|6.978146|8.898262|17.687963|8.932383|5.648705|4.956157|5.646559|3.444137|3.578315|3.232933|3.013961|2.623055|2.389727|2.429870|2.724429|3.085999|4.647329|0.091746|3.719454|6.791428|2.136837|2.081326|0.097283|0.086472|0.076897|0.087608|0.121641|0.107667|0.081910|0.051135|0.048647|0.053954|0.059564|0.050861|0.054034|0.062171|0.054172|0.064687|0.126642|0.173255|0.216418|0.144572|0.500000|
|2.318677|2.476076|2.474492|2.454449|0.061731|2.293645|3.365541|2.959909|2.644397|2.697284|1.742762|1.595671|1.655627|1.738353|3.888228|0.080352|3.569020|4.086166|5.634176|8.924037|17.721253|8.912254|5.648712|4.956877|2.557156|2.692088|2.622957|2.555539|2.371588|2.227435|2.233183|2.382015|2.560696|3.591669|0.071115|2.706543|4.728283|2.025055|2.016499|0.069266|0.062656|0.057572|0.062379|0.077878|0.074943|0.060808|0.043564|0.041069|0.045234|0.048296|0.042353|0.045318|0.049469|0.044065|0.050550|0.092611|0.109095|0.112505|0.097543|0.215949|0.500000|
|1.995759|2.122482|2.221657|2.242571|0.056111|2.212075|3.370280|3.064836|2.687636|2.647771|1.694690|1.575210|1.620987|1.643583|3.441413|0.068110|3.161856|3.542484|4.934355|5.645037|8.912594|17.724753|8.910928|5.644000|2.316402|2.358776|2.362469|2.258031|2.166817|2.016599|1.950766|2.014853|2.166404|2.957189|0.057507|2.255470|3.890613|1.776931|1.884944|0.059583|0.052928|0.050936|0.053840|0.064150|0.067896|0.055887|0.043782|0.040331|0.044533|0.046786|0.041311|0.045234|0.046476|0.041767|0.047057|0.088582|0.091505|0.090591|0.090876|0.124234|0.214762|0.500000|
|2.110083|2.272902|2.510379|2.577154|0.063002|2.677302|4.320225|3.988784|3.353449|3.191951|1.981816|1.840282|1.897297|1.862544|3.864678|0.073170|3.639654|4.094181|5.635393|4.958847|5.649027|8.911399|17.723227|8.928300|2.577726|2.492079|2.478076|2.260432|2.154399|1.947692|1.845333|1.908461|2.104839|2.890590|0.055267|2.283384|3.948918|1.656177|1.820224|0.063112|0.054475|0.054621|0.057261|0.066994|0.078323|0.063601|0.051956|0.046390|0.051774|0.054510|0.047578|0.053872|0.052278|0.046856|0.052855|0.109482|0.098256|0.096954|0.112418|0.107586|0.124132|0.214731|0.500000|
|2.731898|3.054840|3.620520|3.773757|0.086976|4.044536|7.125007|6.056134|4.746566|4.520815|2.643501|2.368133|2.497325|2.438455|5.631332|0.100910|5.781514|7.020803|8.902654|5.648811|4.954818|5.645798|8.925561|17.694875|3.495437|3.144368|2.972405|2.558898|2.337317|2.053062|1.951355|2.071073|2.368353|3.361555|0.063429|2.799472|4.933436|1.715326|1.867183|0.082128|0.068045|0.070269|0.074900|0.089262|0.118544|0.089186|0.066557|0.058306|0.066275|0.072643|0.060786|0.070722|0.068063|0.059647|0.069762|0.185235|0.137512|0.143258|0.214069|0.124024|0.107561|0.124177|0.215785|0.500000|
|2.902216|3.743369|4.405442|6.678131|0.174974|6.653811|8.748783|6.806087|6.207992|7.027533|4.038186|3.712018|3.162852|4.053778|12.291407|0.183541|7.217988|4.656018|3.830313|3.270056|2.777435|2.666704|2.944163|3.550781|17.654115|8.860256|7.170981|4.657142|3.771629|2.989536|2.770793|3.061858|3.932359|5.721938|0.098207|5.540692|8.801430|2.272975|2.538498|0.077242|0.073367|0.075766|0.103800|0.107160|0.113554|0.107296|0.095199|0.087820|0.117559|0.086483|0.077438|0.083098|0.131874|0.093313|0.108162|0.227763|0.181797|0.113659|0.121977|0.089236|0.069307|0.065450|0.075538|0.103917|0.500000|
|3.290090|4.452961|4.915154|7.650540|0.259571|6.106390|6.739881|5.463488|5.478010|6.838830|4.385292|3.884380|3.349493|5.055207|12.397928|0.223024|5.629980|4.068550|3.255822|2.903866|2.457203|2.301630|2.464060|2.914527|17.626294|8.978281|6.067353|4.370745|3.435936|2.833165|2.746490|3.148114|4.055555|6.437082|0.112518|6.773884|11.763328|2.272653|2.377935|0.083577|0.083975|0.086140|0.134068|0.124557|0.115677|0.120499|0.093991|0.094947|0.122928|0.092423|0.083809|0.083905|0.181028|0.114112|0.137047|0.148440|0.147251|0.108425|0.106831|0.082797|0.062803|0.057090|0.063072|0.083430|0.301197|0.500000|
|2.258563|2.744696|2.940075|3.720853|0.101735|3.606792|5.028743|4.396150|4.050520|4.266800|2.706774|2.642165|2.264677|2.757655|6.563822|0.121569|4.801326|3.497078|3.273551|3.038637|2.725359|2.616318|2.761394|3.087764|6.956227|9.061906|17.691316|8.802958|6.991420|4.657633|3.924870|4.168458|5.621109|6.810055|0.110103|5.577166|7.627369|3.001752|3.733781|0.060815|0.059431|0.058683|0.076716|0.081402|0.078412|0.073258|0.069601|0.065790|0.082885|0.061897|0.057670|0.060600|0.087439|0.067997|0.074138|0.143838|0.149430|0.088406|0.087920|0.083240|0.069935|0.065829|0.071365|0.085685|0.217102|0.155711|0.500000|
|1.799418|2.088590|2.155307|2.522889|0.069717|2.450351|3.425883|3.142868|2.944760|3.031319|2.010914|2.002214|1.750903|2.052486|4.134390|0.081569|3.126078|2.559943|2.551155|2.516035|2.393911|2.314349|2.341737|2.455075|3.717838|4.697515|7.009557|8.911963|17.705311|8.988600|5.638498|4.961866|5.650789|5.735856|0.098111|3.915755|5.577197|4.091489|7.067411|0.048825|0.048440|0.046989|0.058501|0.062027|0.058325|0.054877|0.053534|0.051402|0.061510|0.047927|0.045570|0.047294|0.063343|0.052456|0.055543|0.090320|0.098113|0.066816|0.064872|0.069340|0.063807|0.060454|0.061586|0.066510|0.107227|0.092942|0.211859|0.500000|
|1.990753|2.271830|2.128191|2.321622|0.066019|2.064475|2.732925|2.445280|2.355320|2.535598|1.751292|1.671248|1.569782|1.891690|3.759263|0.083227|2.696597|2.373036|2.305773|2.449343|2.281067|2.044334|1.958310|2.061621|3.038883|3.960455|4.176444|5.632558|4.962342|5.604262|8.948716|17.712600|8.908355|9.784565|0.218585|4.762307|7.097561|7.092216|4.074451|0.053048|0.056300|0.050839|0.065147|0.069991|0.056552|0.053673|0.043688|0.044176|0.049670|0.044212|0.041573|0.041379|0.057584|0.049149|0.053499|0.069734|0.086535|0.067544|0.058778|0.073734|0.064237|0.053393|0.049979|0.054068|0.076417|0.080691|0.096226|0.107669|0.500000|
|1.489315|1.657412|1.611386|1.761046|0.049845|1.649377|2.225736|2.063384|1.994782|2.088569|1.455871|1.434917|1.314812|1.533741|2.734061|0.057583|1.999404|1.786262|1.781826|1.857092|1.805193|1.693116|1.635454|1.673625|2.237845|2.699486|3.064377|3.967235|4.608912|6.690163|8.855492|5.927022|4.309348|4.646577|0.092833|2.802254|4.334826|17.558072|6.543833|0.040137|0.041603|0.038954|0.047205|0.049333|0.043347|0.041685|0.038088|0.038189|0.042802|0.036467|0.035104|0.035180|0.046321|0.040490|0.042424|0.054279|0.061692|0.049412|0.045600|0.053525|0.050789|0.045443|0.042954|0.044563|0.059817|0.060057|0.078478|0.108161|0.153760|0.500000|
|1.605512|1.783009|1.701869|1.835901|0.051832|1.687872|2.267674|2.077515|2.003478|2.114849|1.471307|1.428445|1.335430|1.561795|2.875188|0.061749|2.108171|1.903240|1.899344|2.018317|1.952836|1.793866|1.708719|1.751995|2.302164|2.810399|3.075786|3.974146|4.187889|5.536961|8.853572|7.362213|4.786545|5.316291|0.111593|3.069809|4.792164|17.604695|4.729277|0.043266|0.045287|0.041600|0.050689|0.053784|0.045811|0.043686|0.037787|0.038004|0.042300|0.037373|0.035598|0.035580|0.046974|0.041097|0.043738|0.056100|0.065858|0.053448|0.048071|0.059272|0.055647|0.047964|0.044373|0.046137|0.060296|0.061496|0.076369|0.096067|0.227978|0.301766|0.500000|
|1.514728|1.679430|1.632896|1.769848|0.049333|1.655901|2.262184|2.084994|1.991983|2.074629|1.429127|1.395836|1.298846|1.492871|2.780284|0.058588|2.091236|1.888423|1.925557|2.048232|2.023645|1.885456|1.788630|1.805423|2.228475|2.697112|3.062196|3.966623|4.608006|6.689725|8.854888|5.926558|4.308920|4.648356|0.092968|2.802751|4.341215|17.557790|6.543949|0.041228|0.042299|0.039329|0.047174|0.050523|0.044436|0.041929|0.037254|0.036938|0.041368|0.036239|0.034480|0.034891|0.044738|0.039159|0.041583|0.056596|0.065450|0.052205|0.047753|0.059037|0.057720|0.050929|0.046743|0.047424|0.059699|0.058569|0.078380|0.108133|0.153748|0.302701|0.301741|0.500000|
|1.442165|1.615306|1.614460|1.798052|0.050501|1.729140|2.370731|2.223740|2.135736|2.201262|1.518913|1.521041|1.361049|1.570863|2.793296|0.057171|2.069956|1.820043|1.830079|1.868344|1.829483|1.759187|1.727219|1.759584|2.340786|2.786925|3.360853|4.281056|5.909229|8.821332|6.641371|4.572249|3.956281|4.196780|0.079340|2.683643|4.091804|6.511960|17.554475|0.039074|0.039669|0.037951|0.045690|0.047639|0.043665|0.041896|0.040730|0.040163|0.045821|0.037384|0.036164|0.036738|0.047603|0.041298|0.042846|0.057854|0.063379|0.049180|0.046815|0.052530|0.050615|0.047336|0.045923|0.047332|0.064797|0.062080|0.091285|0.153380|0.107540|0.213157|0.133291|0.174279|0.500000|
|1.465284|1.635768|1.636204|1.807551|0.049971|1.736787|2.415125|2.251033|2.132442|2.185095|1.488688|1.474786|1.343425|1.527102|2.842890|0.058159|2.172608|1.928671|1.987111|2.063614|2.058313|1.978282|1.910969|1.914967|2.330263|2.784574|3.358366|4.280822|5.908330|8.821388|6.641110|4.572211|3.956274|4.198375|0.079428|2.684281|4.097439|6.510920|17.554321|0.040081|0.040272|0.038299|0.045665|0.048712|0.044782|0.042146|0.039717|0.038717|0.044076|0.037141|0.035484|0.036412|0.045892|0.039890|0.041982|0.060692|0.067483|0.051936|0.049159|0.057718|0.057473|0.053645|0.050653|0.050810|0.064653|0.060444|0.091143|0.153328|0.107537|0.174233|0.133275|0.213123|0.302530|0.500000|
|1.495004|1.685071|1.713914|1.931400|0.053546|1.885303|2.630924|2.470937|2.341735|2.385739|1.619320|1.625213|1.444358|1.649875|3.033650|0.060933|2.298876|1.996436|2.032123|2.054019|2.022769|1.973336|1.954196|1.981986|2.563862|3.041587|3.837454|4.760290|7.332541|8.866603|5.533077|4.168146|3.969839|4.213911|0.077411|2.788806|4.207485|4.730685|17.595207|0.040763|0.040708|0.039298|0.047196|0.049720|0.046714|0.044298|0.043838|0.042449|0.049147|0.039578|0.038066|0.039238|0.049990|0.042992|0.044818|0.065573|0.070601|0.053002|0.051295|0.056769|0.055306|0.053048|0.052196|0.053414|0.072810|0.066492|0.109546|0.226760|0.095769|0.133746|0.103948|0.133743|0.302261|0.302268|0.500000|
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