Version2.0
2020-07-17T20:41:03Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
07-Jun-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1cc(no1)NC(=O)CCC(=O)N(CCOC)[C@@H](c2cccc(c2OC)OC)C(=O)NC(C)(C)C C12491614
RHF
6-31G(d)
(6D,7F)
Cc1cc(no1)NC(=O)CCC(=O)N(CCOC)[C@@H](c2cccc(c2OC)OC)C(=O)NC(C)(C)C
C01[X(C25H36N4O7)]
210
C1
612
COCCN([C@@H](c1cccc(c1OC)OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1noc(c1)C
COCCN([C@@H](c1cccc(c1OC)OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1noc(c1)C
COCCN([C@H](C(=O)NC(C)(C)C)c1cccc(OC)c1OC)C(=O)CCC(=O)Nc2cc(C)on2
InChIKey=JIZGTJZHSNEZTK-QFIPXVFZSA-N
InChI=1S/C25H36N4O7/c1-16-15-19(28-36-16)26-20(30)11-12-21(31)29(13-14-33-5)22(24(32)27-25(2,3)4)17-9-8-10-18(34-6)23(17)35-7/h8-10,15,22H,11-14H2,1-7H3,(H,27,32)(H,26,28,30)/t22-/m0/s1
InChI=1/C25H36N4O7/c1-16-15-19(28-36-16)26-20(30)11-12-21(31)29(13-14-33-5)22(24(32)27-25(2,3)4)17-9-8-10-18(34-6)23(17)35-7/h8-10,15,22H,11-14H2,1-7H3,(H,27,32)(H,26,28,30)/t22-/m0/s1/f/h26-27H
Cc1cc(no1)NC(=O)CCC(=O)N(CCOC)[C@@H](c2cccc(c2OC)OC)C(=O)NC(C)(C)C
C01[X(C25H36N4O7)]
210
C01
612
COCCN([C@@H](c1cccc(c1OC)OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)Nc1noc(c1)C
COCCN([C@@H]([C]1[CH][CH][CH][C]([C]1OC)OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)N[C]1[N]OC(=[CH]1)C
COCCN([C@@H]([C]1[CH][CH][CH][C](OC)[C]1OC)C(=O)NC(C)(C)C)C(=O)CCC(=O)N[C]2[N]OC(=C2)C
InChIKey=JIZGTJZHSNEZTK-QFIPXVFZSA-N
InChI=1S/C25H36N4O7/c1-16-15-19(28-36-16)26-20(30)11-12-21(31)29(13-14-33-5)22(24(32)27-25(2,3)4)17-9-8-10-18(34-6)23(17)35-7/h8-10,15,22H,11-14H2,1-7H3,(H,27,32)(H,26,28,30)/t22-/m0/s1
InChI=1/C25H36N4O7/c1-16-15-19(28-36-16)26-20(30)11-12-21(31)29(13-14-33-5)22(24(32)27-25(2,3)4)17-9-8-10-18(34-6)23(17)35-7/h8-10,15,22H,11-14H2,1-7H3,(H,27,32)(H,26,28,30)/t22-/m0/s1/f/h26-27H
4032.2689805393
-1709.4580722
1-A
27129.4287
135
477
612
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.13226 0.15074 0.15325 0.19435 0.20723 0.21046 0.21642 0.22719 0.22949 0.23767 0.23883 0.25049 0.25315 0.26242 0.27053 0.27407 0.27816 0.28247 0.28564 0.29202 0.29510 0.30103 0.30231 0.30387 0.30873 0.31342 0.31477 0.31747 0.32250 0.32634 0.32839 0.33066 0.33165 0.33358 0.33995 0.34203 0.34412 0.34503 0.34937 0.35362 0.35779 0.36318 0.36637 0.36895 0.37819 0.37884 0.38429 0.39414 0.39539 0.40283 0.40501 0.41036 0.41415 0.41869 0.42766 0.43416 0.43723 0.44081 0.44473 0.46077 0.46334 0.47497 0.48093 0.48859 0.49690 0.50121 0.51702 0.52822 0.54040 0.55414 0.57293 0.57790 0.58807 0.60122 0.63098 0.63550 0.64372 0.64747 0.68588 0.68686 0.69261 0.70205 0.70397 0.71158 0.72165 0.72347 0.73131 0.73694 0.74223 0.74396 0.74839 0.75329 0.75638 0.76114 0.76722 0.77041 0.77613 0.78087 0.78468 0.79083 0.79494 0.79708 0.80049 0.81127 0.81275 0.81913 0.82572 0.83092 0.83263 0.83578 0.83998 0.85014 0.85583 0.86944 0.87410 0.88065 0.88515 0.89055 0.89493 0.90063 0.90398 0.90771 0.91337 0.91561 0.92572 0.93278 0.93665 0.94166 0.94694 0.95366 0.96234 0.96861 0.97116 0.97863 0.98233 0.98866 0.99251 0.99674 1.00305 1.01333 1.01936 1.02135 1.04437 1.05048 1.05757 1.06651 1.07444 1.07632 1.07896 1.09313 1.09641 1.10348 1.10519 1.10875 1.11142 1.11459 1.11635 1.11870 1.12558 1.12660 1.13127 1.13761 1.14179 1.14286 1.14589 1.14749 1.15393 1.15609 1.15940 1.16187 1.16690 1.16887 1.16998 1.17297 1.17565 1.18135 1.18516 1.18879 1.19013 1.19569 1.19751 1.20085 1.20428 1.21017 1.21315 1.21701 1.21872 1.22255 1.22536 1.22889 1.23618 1.24358 1.24426 1.25326 1.25825 1.26330 1.26973 1.28325 1.28415 1.28784 1.29686 1.29896 1.30352 1.30752 1.31743 1.31954 1.32506 1.34231 1.34606 1.34911 1.35617 1.36236 1.37012 1.37980 1.38753 1.39581 1.41316 1.43038 1.43475 1.44705 1.46017 1.46539 1.48062 1.49170 1.50504 1.50935 1.52408 1.53155 1.54716 1.55277 1.56101 1.56667 1.57409 1.58193 1.59519 1.59817 1.60224 1.60459 1.60818 1.61810 1.62126 1.63912 1.64759 1.65067 1.66136 1.68146 1.68594 1.69870 1.70843 1.71385 1.72021 1.72547 1.73470 1.73774 1.74111 1.75116 1.75813 1.76570 1.77215 1.78436 1.80046 1.80074 1.80938 1.82360 1.83323 1.84195 1.85260 1.85440 1.86181 1.88184 1.90072 1.92497 1.93030 1.94017 1.96362 1.97650 1.98041 1.98514 1.99267 2.01197 2.02166 2.02399 2.03939 2.04677 2.05586 2.06900 2.07548 2.08542 2.09956 2.10581 2.11262 2.11608 2.12436 2.13429 2.14360 2.15035 2.16881 2.17501 2.17954 2.18225 2.18419 2.18672 2.18784 2.19629 2.20571 2.21348 2.21678 2.22360 2.22557 2.24466 2.25531 2.26064 2.26885 2.27735 2.28209 2.29903 2.29961 2.30714 2.30891 2.31394 2.31739 2.33111 2.33290 2.34911 2.35332 2.36840 2.38171 2.38705 2.39016 2.39507 2.40811 2.41515 2.42085 2.43067 2.43376 2.43967 2.44723 2.45916 2.46843 2.47793 2.48122 2.48581 2.48884 2.49266 2.49729 2.50825 2.51479 2.51794 2.52367 2.53498 2.54423 2.54993 2.56459 2.56643 2.57675 2.57985 2.58805 2.59607 2.60761 2.60866 2.61088 2.61450 2.62207 2.62840 2.64156 2.64807 2.65104 2.66707 2.66914 2.68047 2.69339 2.69630 2.70978 2.71521 2.71863 2.72467 2.75265 2.76010 2.76881 2.77529 2.78548 2.80481 2.81952 2.82457 2.83356 2.84246 2.85076 2.85757 2.86523 2.87330 2.88313 2.89663 2.90881 2.91699 2.92767 2.94460 2.94776 2.96907 2.98206 2.98295 2.99451 3.00765 3.02456 3.04607 3.05071 3.06156 3.06903 3.07600 3.07872 3.09842 3.10319 3.11870 3.12269 3.13437 3.15842 3.16670 3.17207 3.20059 3.21390 3.23283 3.24769 3.25909 3.27221 3.28399 3.30409 3.34197 3.36375 3.37289 3.38266 3.40431 3.43448 3.45027 3.47560 3.49300 3.50972 3.58191 3.61280 3.62575 3.68198 3.75375 3.85456 4.25547 4.39176 4.42338 4.45042 4.47636 4.52229 4.53968 4.54918 4.57852 4.60519 4.61138 4.63057 4.63963 4.65050 4.65745 4.67972 4.68708 4.70813 4.71810 4.73971 4.75536 4.76423 4.80341 4.82011 4.84539 4.86665 4.90912 4.92913 4.95896 5.01037 5.05353 5.08104 5.12838 5.15942 5.18577 5.51636
12.03523
-5.7928 -2.2025 2.3636
6.6328
|XX|YY|ZZ|XY|XZ|YZ|
-186.7801 -201.2286 -210.6824 6.2417 19.9533 2.5081
|XX|YY|ZZ|XY|XZ|YZ|
12.7836 -1.6649 -11.1187 6.2417 19.9533 2.5081
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-80.0529 -71.1327 5.2994 -96.1720 -117.3357 191.9892 -44.7484 -0.9263 6.3542 12.0005
|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
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10.0347 12.7700 18.2728 25.2751 28.2624 35.0053 42.0768 49.8187 57.9956 64.0337 69.3194 73.8891 80.6548 85.1138 103.4564 107.4008 117.0931 124.0309 125.7839 127.0591 138.2972 138.8070 151.7431 163.7629 166.6298 193.3634 203.3288 208.0158 226.3790 234.5654 240.5380 244.9191 256.9790 279.4939 286.3724 294.0744 309.5360 315.6221 316.8132 341.1626 348.0159 351.3987 360.9305 374.2113 382.4102 414.8327 418.2912 430.6879 443.7989 450.1484 456.4617 467.7498 493.4741 500.0413 548.8454 572.0385 590.9283 595.0678 598.0914 624.2578 636.6860 645.2967 651.4887 657.0021 678.9091 690.3079 703.5610 716.7439 775.3311 799.8960 807.4812 823.1839 852.9302 864.8668 879.0847 893.8825 897.3437 907.8505 918.4137 929.2145 935.8858 981.7398 1008.6406 1010.8990 1013.5228 1025.1832 1043.2614 1056.0804 1057.3182 1074.5889 1093.9449 1097.8138 1098.4341 1126.7088 1131.0717 1146.2858 1147.2500 1150.1910 1158.3282 1172.1234 1173.0950 1176.2563 1186.9350 1202.4096 1209.3343 1224.3764 1231.1465 1264.2429 1284.8007 1289.0310 1291.6406 1293.9525 1299.1808 1302.2952 1311.7366 1321.9793 1333.6274 1341.6931 1348.4035 1369.8625 1375.2952 1378.3515 1383.9200 1388.3270 1402.2093 1413.4853 1421.3735 1441.5319 1451.7444 1453.4164 1468.4649 1476.0328 1511.8840 1541.7259 1553.4054 1555.0967 1559.0069 1561.8894 1582.6637 1588.3124 1597.3778 1607.7504 1612.8679 1616.3881 1618.5950 1619.3119 1622.3306 1626.0754 1634.0653 1636.9962 1638.3365 1638.6698 1640.7480 1641.1065 1645.7430 1646.4055 1650.7895 1651.2448 1653.7199 1656.9095 1657.1075 1659.7760 1662.5306 1668.9531 1669.2441 1670.9939 1716.6774 1745.0842 1787.6035 1803.2132 1857.1860 1912.0941 1941.5789 1977.7382 3162.7188 3183.2016 3198.8451 3205.0722 3208.2363 3212.5978 3213.9865 3221.7166 3238.6811 3245.5499 3250.8408 3255.4123 3256.8408 3262.7186 3266.0272 3271.3688 3274.1447 3283.8343 3284.3588 3292.1007 3297.7391 3297.9352 3300.3621 3312.3327 3322.3068 3326.3108 3329.4944 3331.2629 3334.0469 3337.8667 3371.6817 3406.4734 3424.0216 3516.1519 3858.7099 3883.0758
6.3908 4.9033 4.1421 4.3782 4.1791 4.3613 4.1593 3.9322 4.1471 3.8449 5.4647 4.3835 3.9000 4.3031 2.5090 2.3041 2.7765 3.3079 3.0178 1.2209 2.2108 1.9633 3.0471 2.9951 3.8146 3.7882 4.6700 3.8805 3.2976 3.3346 1.2600 1.2831 1.8409 3.3892 2.8344 1.1715 2.0611 1.1143 3.6921 3.7836 4.0781 3.5199 3.0191 2.5603 4.6981 5.6329 5.2438 2.8870 1.5836 4.4357 2.7699 2.9701 2.8106 2.6400 5.2242 2.4986 4.0907 1.6617 5.4930 2.4031 3.0273 2.6358 2.4660 4.0869 4.4611 4.7769 4.8833 5.6819 5.1782 3.9337 4.8699 4.2821 2.2784 3.6256 3.4653 3.4447 1.9185 2.9795 1.3925 3.3808 3.7217 4.9346 1.7189 2.0264 1.4047 1.9519 3.2350 4.2666 1.1954 2.5928 3.8402 2.9277 1.5789 3.0736 2.6572 2.7920 3.3389 3.8997 1.3694 1.6367 2.9160 1.5584 4.1163 2.3661 2.1291 3.0496 5.0742 1.6221 2.7024 1.8282 1.2533 1.2670 1.2908 1.3719 1.4597 1.5696 1.8291 1.5459 2.1593 2.5057 2.5928 2.5086 1.8386 3.1676 1.9525 2.4826 1.3363 3.8271 2.2058 1.3599 1.4762 1.6978 1.3973 1.3905 1.2910 1.2912 1.4464 1.3295 1.2457 1.3711 1.7903 1.9956 1.1870 1.3236 1.0432 1.3143 1.0491 1.3743 1.1953 1.6106 1.0507 1.0495 1.0761 1.0752 1.0521 2.4427 1.6299 1.1194 1.0558 1.1008 1.0662 1.1296 1.0534 2.1489 1.1016 1.0669 1.7249 4.8377 5.6320 6.3094 5.5954 11.7225 9.3178 9.9938 1.0673 1.0459 1.0377 1.0407 1.0346 1.0422 1.0413 1.0368 1.0642 1.0647 1.0953 1.0920 1.1039 1.1029 1.1025 1.1073 1.1007 1.1028 1.1012 1.0635 1.1002 1.0924 1.1031 1.1036 1.0988 1.0983 1.1019 1.1044 1.0843 1.1062 1.0902 1.0932 1.0942 1.1010 1.0784 1.0783
0.0004 0.0005 0.0008 0.0016 0.0020 0.0031 0.0043 0.0057 0.0082 0.0093 0.0155 0.0141 0.0149 0.0184 0.0158 0.0157 0.0224 0.0300 0.0281 0.0116 0.0249 0.0223 0.0413 0.0473 0.0624 0.0835 0.1138 0.0989 0.0996 0.1081 0.0430 0.0453 0.0716 0.1560 0.1370 0.0597 0.1163 0.0654 0.2183 0.2595 0.2910 0.2561 0.2317 0.2112 0.4048 0.5711 0.5406 0.3155 0.1838 0.5296 0.3400 0.3829 0.4032 0.3889 0.9272 0.4817 0.8416 0.3467 1.1577 0.5518 0.7230 0.6467 0.6167 1.0394 1.2115 1.3412 1.4242 1.7198 1.8340 1.4829 1.8709 1.7096 0.9766 1.5978 1.5778 1.6217 0.9102 1.4468 0.6920 1.7199 1.9206 2.8021 1.0303 1.2201 0.8501 1.2087 2.0745 2.8037 0.7874 1.7640 2.7077 2.0789 1.1224 2.2989 2.0029 2.1615 2.5892 3.0396 1.0826 1.3249 2.3643 1.2704 3.4167 2.0155 1.8346 2.6935 4.5315 1.5275 2.6282 1.7898 1.2319 1.2499 1.2836 1.3709 1.4798 1.6162 1.9167 1.6396 2.3132 2.7704 2.8894 2.8080 2.0747 3.5972 2.2619 2.9224 1.5907 4.6856 2.7390 1.6925 1.8755 2.1793 1.8817 1.9473 1.8355 1.8398 2.0713 1.9108 1.8384 2.0379 2.6914 3.0392 1.8194 2.0375 1.6102 2.0305 1.6268 2.1409 1.8805 2.5429 1.6616 1.6605 1.7069 1.7062 1.6790 3.9011 2.6170 1.7984 1.7013 1.7805 1.7251 1.8335 1.7155 3.5266 1.8085 1.7552 2.9949 8.6801 10.6037 12.0874 11.3708 25.2517 20.6954 23.0314 6.2901 6.2440 6.2565 6.2986 6.2740 6.3375 6.3376 6.3407 6.5768 6.6078 6.8196 6.8183 6.8985 6.9176 6.9291 6.9818 6.9523 7.0066 6.9986 6.7910 7.0494 7.0005 7.0790 7.1338 7.1457 7.1597 7.1970 7.2212 7.1012 7.2615 7.3021 7.4743 7.5580 8.0203 9.4609 9.5797
0.0603 0.4496 0.7327 0.0903 0.2213 0.1618 0.6480 1.2452 1.9047 1.4361 9.1012 1.5856 1.5830 0.1902 10.0859 1.3349 5.9550 14.0401 4.8470 0.6101 3.4981 1.1626 2.9020 3.3861 4.8958 2.8760 13.8250 3.3124 0.1149 0.4824 3.5361 0.8185 5.1461 6.6042 1.7312 0.0797 3.0974 0.4205 4.7533 9.0002 4.9624 2.4338 9.4959 0.7038 7.6393 1.1337 16.3812 16.5480 59.1650 0.6344 1.0421 4.6572 0.2347 10.9574 3.3282 2.1524 10.9755 85.1810 4.0816 8.6114 0.4260 21.3634 13.8282 14.6809 3.7481 0.0611 16.0011 48.4593 17.8380 9.3668 25.9564 9.9241 44.5856 16.4118 4.0925 33.0770 14.5324 12.1062 60.5261 18.5071 11.2780 2.4032 0.2073 2.3221 0.7540 2.0143 55.7923 1.9702 0.1782 4.0330 46.4372 1.7950 8.5678 31.9030 4.6890 6.0849 47.6323 70.4782 0.2693 5.7850 18.3662 4.2719 5.3064 33.4452 60.8327 42.2299 83.4731 4.1112 114.0079 203.2147 4.2955 2.8185 11.1593 9.1723 20.3675 6.5073 227.6579 13.9838 80.2446 25.8604 14.8333 89.9903 11.1598 69.7296 13.5124 102.0673 16.5768 66.7449 249.2976 83.9085 60.9806 6.0150 130.2114 32.4549 15.0062 8.5564 8.1977 52.1847 25.1826 45.2905 341.2435 141.0355 7.6047 48.5994 5.7770 72.7587 1.2597 42.2767 5.9957 191.7185 2.0006 1.0415 16.2727 20.3613 5.9785 121.5902 7.6915 4.6343 2.0333 11.1135 5.9674 65.9213 4.5172 111.2916 2.7957 5.1825 301.2999 90.2001 49.4287 6.2318 431.3276 355.1336 268.5083 213.8148 53.7581 115.6230 22.4255 33.3808 61.6467 43.8187 31.5056 19.1240 3.9074 20.1839 46.2598 35.9873 5.7505 55.7481 41.6970 51.6575 0.7107 12.6050 73.2113 33.8979 6.1402 59.6880 42.8725 13.8979 1.2745 23.6866 38.2852 26.5850 3.1570 35.4766 12.4924 16.3514 2.4913 6.8661 57.6680 30.4078
1.2509 3.2518 0.4860 0.8033 0.2153 0.6126 1.8391 0.4077 0.1910 0.3655 0.2999 0.8491 0.8696 0.7045 0.4413 0.1600 0.8580 0.8271 0.8516 0.3785 0.1719 0.3081 0.7405 0.1770 0.9408 0.8449 0.1176 0.7309 0.6981 0.6555 0.4884 0.7556 1.2983 0.2502 1.5108 0.4934 0.6690 0.0968 1.0291 0.9187 0.5515 0.6381 1.2032 0.1298 1.5535 0.7997 1.6826 1.8509 0.7903 1.0560 0.4455 0.8082 0.7989 2.3595 3.1128 0.5368 2.6064 1.3770 1.9507 0.3775 1.5294 2.2808 1.1635 0.7048 5.9044 4.3477 7.3260 1.9811 1.4004 0.2188 0.7086 15.5303 3.8305 0.7706 5.4796 4.7768 1.2815 9.3197 1.4387 2.2345 5.0030 1.8744 7.5695 11.0475 1.7631 7.5582 0.3867 8.9864 0.0154 9.8441 1.2856 6.7729 0.9035 1.8414 12.2679 1.8962 9.3540 8.0115 5.5445 8.0522 7.4393 0.3850 5.1584 5.3249 9.9364 17.5020 4.2965 1.5314 9.8069 1.7604 4.7914 5.6260 3.5650 2.8441 1.9264 3.7917 5.5387 2.9220 2.8542 2.8743 2.9708 1.6032 5.3377 6.3624 4.8108 0.4428 5.3543 9.4257 17.7648 17.8802 4.9521 5.1973 2.8325 3.7605 0.6418 1.0419 4.0232 11.9071 0.5872 4.7781 24.5102 24.4030 0.3713 2.8236 16.5905 13.6364 6.1460 5.2920 6.9691 8.2619 24.2543 29.9167 17.5519 9.3775 21.3682 9.8195 11.4109 19.4990 3.4536 10.0654 5.2234 13.6751 15.6773 5.9769 14.0857 2.4275 0.6785 28.6577 24.3598 12.4648 5.8918 5.4967 3.9589 9.5364 44.2810 167.2720 18.9213 5.8933 84.6850 79.5290 269.2333 174.1779 84.2166 9.7056 26.3752 69.0768 10.0830 64.6229 57.1941 49.8522 58.8002 103.6569 134.0117 92.9506 17.2554 55.1756 59.9152 62.5095 8.4227 66.3800 120.7672 46.5574 38.0657 66.6701 78.0244 121.0660 78.1934 28.9349 44.2399 46.2139
0.7500 0.7500 0.7466 0.7471 0.7457 0.7493 0.7456 0.7396 0.7238 0.7480 0.7500 0.7500 0.7359 0.7152 0.5912 0.2908 0.5738 0.7381 0.7286 0.7483 0.6254 0.7235 0.0295 0.6155 0.2746 0.2730 0.7499 0.2545 0.7472 0.4669 0.7500 0.7484 0.7492 0.2409 0.4261 0.2154 0.6913 0.7456 0.7392 0.4057 0.7478 0.7349 0.3659 0.6871 0.2643 0.7301 0.6618 0.3825 0.6799 0.4615 0.4178 0.2476 0.7414 0.2194 0.7446 0.7000 0.3385 0.7387 0.7418 0.4067 0.2287 0.1943 0.1794 0.7410 0.3748 0.7486 0.2064 0.0958 0.3105 0.7455 0.5707 0.0941 0.1805 0.1187 0.6037 0.1588 0.1571 0.1452 0.7317 0.5555 0.3721 0.6841 0.7363 0.6361 0.6682 0.4593 0.3203 0.1396 0.6537 0.1843 0.6505 0.1684 0.3299 0.7494 0.1901 0.5503 0.4597 0.6308 0.7481 0.4785 0.4667 0.7499 0.7228 0.5806 0.1398 0.4621 0.5184 0.6845 0.5988 0.6644 0.6868 0.7472 0.7429 0.7481 0.5337 0.2404 0.3893 0.4652 0.4435 0.3028 0.7464 0.5044 0.5144 0.7119 0.0574 0.7134 0.7495 0.6894 0.2178 0.4630 0.7453 0.6692 0.7500 0.6396 0.7478 0.7310 0.5766 0.6093 0.7164 0.6326 0.7401 0.6444 0.6995 0.3944 0.7500 0.5376 0.7483 0.6012 0.5559 0.5987 0.7443 0.7467 0.7492 0.6919 0.7344 0.0723 0.7412 0.7481 0.7417 0.6358 0.7173 0.5262 0.7370 0.2944 0.7366 0.4654 0.6292 0.2720 0.7311 0.7135 0.4026 0.6264 0.2141 0.1945 0.3747 0.1483 0.0547 0.2287 0.0306 0.0302 0.0370 0.0321 0.0646 0.2536 0.7013 0.3780 0.7325 0.7265 0.7490 0.7458 0.6767 0.7500 0.6177 0.0774 0.2057 0.3141 0.5999 0.7475 0.7480 0.6480 0.5087 0.7404 0.1737 0.7226 0.4985 0.2546 0.1697 0.2597 0.1511 0.1725
0.8571 0.8571 0.8549 0.8553 0.8544 0.8567 0.8542 0.8503 0.8398 0.8558 0.8571 0.8571 0.8479 0.8339 0.7431 0.4506 0.7292 0.8493 0.8430 0.8560 0.7695 0.8396 0.0573 0.7620 0.4309 0.4289 0.8571 0.4057 0.8553 0.6366 0.8571 0.8561 0.8567 0.3883 0.5975 0.3545 0.8175 0.8542 0.8500 0.5773 0.8557 0.8472 0.5357 0.8145 0.4181 0.8440 0.7965 0.5534 0.8095 0.6315 0.5893 0.3970 0.8515 0.3598 0.8536 0.8235 0.5058 0.8497 0.8517 0.5782 0.3722 0.3254 0.3042 0.8513 0.5453 0.8562 0.3421 0.1749 0.4738 0.8542 0.7267 0.1721 0.3058 0.2122 0.7529 0.2741 0.2716 0.2536 0.8450 0.7142 0.5424 0.8124 0.8481 0.7776 0.8011 0.6295 0.4852 0.2450 0.7906 0.3113 0.7882 0.2883 0.4962 0.8567 0.3195 0.7099 0.6299 0.7736 0.8559 0.6473 0.6364 0.8571 0.8391 0.7347 0.2454 0.6321 0.6828 0.8127 0.7490 0.7984 0.8143 0.8553 0.8525 0.8559 0.6960 0.3876 0.5605 0.6350 0.6145 0.4648 0.8548 0.6705 0.6794 0.8317 0.1087 0.8327 0.8568 0.8161 0.3578 0.6330 0.8540 0.8018 0.8571 0.7802 0.8557 0.8446 0.7315 0.7573 0.8348 0.7750 0.8506 0.7838 0.8232 0.5657 0.8571 0.6993 0.8560 0.7509 0.7145 0.7490 0.8534 0.8550 0.8566 0.8179 0.8469 0.1349 0.8514 0.8559 0.8517 0.7774 0.8354 0.6896 0.8486 0.4548 0.8483 0.6352 0.7724 0.4276 0.8447 0.8328 0.5741 0.7703 0.3527 0.3257 0.5452 0.2583 0.1038 0.3722 0.0593 0.0587 0.0714 0.0622 0.1213 0.4046 0.8244 0.5486 0.8456 0.8416 0.8565 0.8544 0.8072 0.8571 0.7637 0.1437 0.3413 0.4780 0.7499 0.8555 0.8558 0.7864 0.6744 0.8509 0.2960 0.8390 0.6653 0.4058 0.2901 0.4123 0.2626 0.2942
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
6 6 6 6 7 8 7 6 8 6 6 6 8 7 6 6 8 6 6 1 6 6 6 6 6 6 8 6 8 6 6 8 7 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
12.00000 12.00000 12.00000 12.00000 14.00307 15.99491 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 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
11851.5043 40712.8886 45245.0287
0.99996 -0.00622 0.00690 0.00623 0.99998 -0.00201 -0.00689 0.00206 0.99997
1
0.00731 0.00213 0.00191
0.15228 0.04433 0.03989
14.44 18.37 26.29 36.37 40.66 50.36 60.54 71.68 83.44 92.13 99.74 106.31 116.04 122.46 148.85 154.53 168.47 178.45 180.97 182.81 198.98 199.71 218.32 235.62 239.74 278.21 292.54 299.29 325.71 337.49 346.08 352.38 369.74 402.13 412.03 423.11 445.35 454.11 455.82 490.86 500.72 505.58 519.30 538.41 550.20 596.85 601.83 619.66 638.53 647.66 656.75 672.99 710.00 719.45 789.67 823.04 850.21 856.17 860.52 898.17 916.05 928.44 937.35 945.28 976.80 993.20 1012.27 1031.23 1115.53 1150.87 1161.79 1184.38 1227.18 1244.35 1264.81 1286.10 1291.08 1306.19 1321.39 1336.93 1346.53 1412.50 1451.21 1454.46 1458.23 1475.01 1501.02 1519.46 1521.25 1546.09 1573.94 1579.51 1580.40 1621.08 1627.36 1649.25 1650.64 1654.87 1666.58 1686.42 1687.82 1692.37 1707.73 1730.00 1739.96 1761.60 1771.35 1818.96 1848.54 1854.63 1858.38 1861.71 1869.23 1873.71 1887.30 1902.03 1918.79 1930.40 1940.05 1970.93 1978.74 1983.14 1991.15 1997.49 2017.47 2033.69 2045.04 2074.04 2088.74 2091.14 2112.79 2123.68 2175.26 2218.20 2235.00 2237.44 2243.06 2247.21 2277.10 2285.23 2298.27 2313.19 2320.56 2325.62 2328.80 2329.83 2334.17 2339.56 2351.06 2355.27 2357.20 2357.68 2360.67 2361.19 2367.86 2368.81 2375.12 2375.77 2379.33 2383.92 2384.21 2388.05 2392.01 2401.25 2401.67 2404.19 2469.92 2510.79 2571.96 2594.42 2672.08 2751.08 2793.50 2845.52 4550.45 4579.92 4602.42 4611.38 4615.94 4622.21 4624.21 4635.33 4659.74 4669.62 4677.23 4683.81 4685.87 4694.32 4699.08 4706.77 4710.76 4724.71 4725.46 4736.60 4744.71 4744.99 4748.49 4765.71 4780.06 4785.82 4790.40 4792.94 4796.95 4802.45 4851.10 4901.16 4926.40 5058.96 5551.82 5586.88
0.648220
0.685205
0.686149
0.573295
-1708.809853
-1708.772867
-1708.771923
-1708.884777
3.785142D-04
MUNgauss
RevisionA2.0
retrievium
17-Jul-2020
DUDE Cc1cc(no1)NC(=O)CCC(=O)N(CCOC)[C@@H](c2cccc(c2OC)OC)C(=O)NC(C)(C)C C12491614
RHF
6-31G(d)
(6D,10F)
C1
504.258400
|X|Y|Z|
141.707863 69.132241 47.634689
77.565032
18
|36.858105|
|12.786339|36.858105|
|7.337143|14.179971|36.858105|
|5.229276|8.820896|13.332975|36.858105|
|5.304649|8.653311|8.456701|14.819774|53.358707|
|7.946358|14.407748|8.701971|9.007566|18.922475|73.516695|
|3.819293|5.410208|7.487819|13.773097|11.312410|9.871476|53.358707|
|3.340346|4.383753|6.129677|7.751356|7.229243|7.410144|18.940724|36.858105|
|3.513919|4.481281|6.545036|6.698500|6.301054|7.038809|11.496137|15.913329|73.516695|
|2.652488|3.293410|4.144290|5.078857|5.538257|5.799951|10.748038|12.572086|14.134978|36.858105|
|2.347814|2.792452|3.444274|3.834046|4.296269|4.781137|6.923929|7.568997|12.188811|12.516246|36.858105|
|1.995002|2.320897|2.739553|3.052566|3.608001|4.060393|5.271103|4.932089|7.899826|7.597070|12.513386|36.858105|
|1.930246|2.252939|2.613765|2.990845|3.628814|4.031861|5.194664|4.535028|6.917188|7.072424|8.055749|15.817224|73.516695|
|1.802055|2.049335|2.381886|2.566005|3.072554|3.550842|4.215245|3.821546|6.539717|5.053471|7.694224|13.969344|15.061624|53.358707|
|1.811522|2.033903|2.372577|2.472144|2.932620|3.455339|3.947256|3.618988|6.612230|4.353985|6.632006|7.692997|9.454050|17.796360|36.858105|
|1.784551|1.986829|2.303480|2.370518|2.824185|3.360631|3.715482|3.345481|6.205511|3.844600|5.337081|5.656577|7.674627|10.251970|12.493420|36.858105|
|1.581611|1.739873|1.976450|2.035730|2.476565|2.969929|3.139672|2.718711|4.954149|3.100749|3.983656|4.489265|6.614932|8.209993|7.982739|13.643345|73.516695|
|1.527971|1.668203|1.876431|1.922410|2.359086|2.850505|2.921828|2.478213|4.516353|2.755210|3.349931|3.628710|5.603818|5.979273|5.205364|8.147507|24.294048|36.858105|
|1.601099|1.800886|2.046557|2.209511|2.715344|3.159296|3.554698|3.055366|5.167217|3.901731|5.024381|7.991219|12.795385|17.821586|7.503269|5.661449|9.927838|4.213402|36.858105|
|1.606393|1.816759|2.056179|2.254521|2.794265|3.222396|3.658680|3.091664|5.094098|4.040105|4.901051|8.004131|15.646500|12.855039|5.678594|4.431615|7.589515|3.447677|17.695006|0.500000|
|1.469014|1.628695|1.831520|1.942343|2.404717|2.842645|3.045874|2.578411|4.470184|3.114376|3.888365|5.238590|8.487997|10.411264|6.362565|4.846738|9.214812|3.891432|12.491785|0.251291|36.858105|
|1.373474|1.505964|1.681265|1.758772|2.186708|2.615945|2.709550|2.272871|4.008491|2.651445|3.248237|4.041675|6.528899|7.579800|5.513973|4.779769|10.310320|4.363142|7.421503|0.157878|13.639115|36.858105|
|1.279329|1.389819|1.538651|1.595898|1.996941|2.410977|2.423579|2.007782|3.568887|2.284868|2.726347|3.229023|5.309873|5.621856|4.241848|3.754621|7.824063|3.558317|4.983340|0.118287|7.922294|13.841634|36.858105|
|1.262745|1.370406|1.512607|1.570151|1.971237|2.381962|2.378264|1.958046|3.471227|2.219102|2.610917|3.060009|5.112128|5.125015|3.764966|3.204343|6.232787|2.894935|4.415583|0.112095|6.827570|7.924024|13.709054|36.858105|
|1.334924|1.459747|1.617844|1.694705|2.123981|2.546822|2.592479|2.140507|3.754546|2.465354|2.905366|3.482667|5.885647|5.769593|4.001286|3.221984|5.961115|2.742185|5.009529|0.133841|7.861320|6.853515|7.945254|13.786481|36.858105|
|1.444582|1.598369|1.788965|1.897503|2.361319|2.796545|2.959392|2.477708|4.286264|2.957190|3.579776|4.608787|7.761297|8.025133|5.036524|3.813598|6.884105|3.069896|7.624181|0.205563|13.726836|7.938019|6.891661|7.919113|13.587417|36.858105|
|1.529685|1.708124|1.917577|2.061739|2.566198|3.008315|3.255610|2.718801|4.612969|3.313373|3.926361|5.122404|9.057509|7.976578|4.656876|3.486726|5.962473|2.728991|6.849581|0.221193|8.030721|5.234424|4.623945|5.231811|7.985467|14.043198|73.516695|
|1.447541|1.613296|1.787454|1.939319|2.456730|2.877464|3.040862|2.462552|4.112566|2.973541|3.303623|4.185613|8.057991|6.005287|3.554774|2.859943|4.974693|2.371693|5.278428|0.183254|5.711325|4.188849|3.847188|4.367746|6.161486|8.077242|24.027356|36.858105|
|1.308017|1.426073|1.570980|1.644762|2.074186|2.494741|2.497831|2.037081|3.565933|2.314995|2.653075|3.080945|5.316096|4.800554|3.323210|2.715251|4.890675|2.315377|3.947053|0.111173|5.268475|4.617349|5.200590|7.881086|14.122697|8.170076|12.712466|6.286545|73.516695|
|1.216235|1.313067|1.434671|1.487844|1.886856|2.292207|2.227223|1.798441|3.176355|1.998142|2.255198|2.534286|4.366136|3.884703|2.785635|2.363153|4.296923|2.081318|3.113483|0.086386|3.973010|3.795343|4.520571|6.738734|8.018961|5.250095|8.344987|4.395057|24.205400|36.858105|
|1.537224|1.722220|1.939209|2.095430|2.602823|3.037367|3.338122|2.806723|4.728778|3.506127|4.237031|6.026178|10.458592|10.471764|5.686780|5.415577|10.477401|4.849833|12.345608|0.255092|7.318501|6.221591|4.322643|3.655814|3.831911|5.016244|8.058443|3.986521|5.555042|2.598990|36.858105|
|1.618936|1.821043|2.060360|2.229109|2.754303|3.205695|3.564960|3.013780|5.073707|3.756173|4.507828|6.038965|10.174081|9.511302|5.584096|6.027203|11.176691|5.563360|7.930224|0.180557|5.267151|4.797266|3.567767|3.054449|3.157469|3.939950|6.578377|3.292269|4.729198|2.267844|15.857786|73.516695|
|1.394341|1.548017|1.717743|1.850814|2.335797|2.747072|2.897809|2.371082|3.998801|2.873959|3.298693|4.365894|8.024224|7.034673|4.188205|4.043476|8.169873|4.066167|7.833911|0.197569|6.427066|5.977985|4.384876|3.700839|3.787280|4.714458|7.405006|3.923375|5.508006|2.608430|14.113170|15.038580|53.358707|
|1.315094|1.451450|1.593431|1.714024|2.188383|2.588350|2.648283|2.123547|3.581799|2.510394|2.771626|3.442565|6.406400|5.197126|3.289736|3.356019|6.803107|3.704987|4.943884|0.131182|4.328576|4.322045|3.491790|2.998554|2.992350|3.484709|5.651789|3.110142|4.528396|2.222298|7.561483|11.680332|17.623364|36.858105|
|1.363585|1.514443|1.657176|1.806861|2.326159|2.729119|2.805590|2.214499|3.668200|2.634929|2.797473|3.430242|6.678806|4.821364|2.994219|3.053476|5.833331|3.230594|4.294275|0.121060|3.563974|3.380936|2.809380|2.512684|2.577848|3.012564|5.161159|2.905793|4.031392|1.985449|6.152261|10.874411|10.509768|12.423340|36.858105|
|1.202234|1.317280|1.433012|1.535046|1.977353|2.354922|2.344271|1.856787|3.143266|2.158580|2.349180|2.851347|5.338847|4.266874|2.759419|2.745614|5.519646|2.995558|4.004107|0.110239|3.857628|3.935738|3.406745|2.998971|2.956108|3.296542|5.318886|3.043795|4.539209|2.261671|5.125306|7.797651|10.806478|12.434806|7.604812|36.858105|
|1.289920|1.413485|1.549918|1.645758|2.095009|2.501363|2.514076|2.022443|3.469058|2.334470|2.599231|3.093855|5.504807|4.737910|3.208017|3.495058|7.483161|4.421987|4.185908|0.105320|3.802252|4.090500|3.363257|2.803797|2.700069|3.046642|4.865928|2.604998|4.086076|2.048830|6.116708|10.859587|10.495895|12.424055|7.555220|7.609642|36.858105|
|17.569311|8.966007|5.813481|4.560731|6.560472|12.556932|4.693632|3.019290|5.565807|2.455525|2.181900|1.878182|3.251789|2.316752|1.703806|1.663680|2.639134|1.429291|1.523566|0.042659|1.407346|1.314571|1.231009|1.222261|1.294967|1.394783|2.635022|1.410533|2.270972|1.191825|1.456438|2.705321|1.808932|1.253240|1.297598|1.153104|1.224514|0.500000|
|17.569328|8.966141|5.813841|4.560899|6.560431|12.556253|4.693807|3.019390|5.565614|2.455754|2.181366|1.877910|3.246757|2.318866|1.709792|1.702688|2.702640|1.482259|1.525567|0.042475|1.398553|1.313994|1.223803|1.203473|1.266564|1.368900|2.564111|1.370554|2.200555|1.153092|1.480276|2.783162|1.835373|1.281615|1.334281|1.172020|1.261740|0.301679|0.500000|
|17.610901|8.970740|6.858724|4.670218|5.995488|10.267808|4.877232|3.289400|6.402933|2.607976|2.364216|1.995983|3.389787|2.477991|1.856410|1.836108|2.882730|1.566532|1.608702|0.044507|1.483691|1.393605|1.300755|1.282160|1.350560|1.456813|2.727058|1.440659|2.348372|1.231226|1.540133|2.883878|1.896458|1.310599|1.349050|1.197194|1.292317|0.300119|0.300121|0.500000|
|6.254574|8.729113|17.891646|8.475545|7.920824|10.496926|8.714157|6.220021|13.764651|4.167746|3.641772|2.832742|4.685404|3.395269|2.543506|2.478157|3.733311|1.986502|2.113536|0.058292|1.900800|1.752363|1.604093|1.572838|1.676328|1.850410|3.500476|1.811322|2.882307|1.481894|1.990173|3.762920|2.383630|1.615275|1.662443|1.448949|1.581622|0.140156|0.140167|0.187058|0.500000|
|3.380366|4.595191|5.648036|9.451041|10.704885|9.034832|26.017569|9.320804|10.834953|7.608609|4.762678|3.867086|7.120748|4.153650|2.775163|2.601291|3.971567|2.082798|2.631300|0.076622|2.236432|1.976405|1.764522|1.735157|1.900214|2.179005|4.300601|2.299523|3.262565|1.630901|2.489575|4.708068|2.964493|1.999314|2.149013|1.772550|1.875342|0.086760|0.086770|0.086870|0.134630|0.500000|
|2.541092|3.138242|3.829972|4.770402|5.442501|5.657931|9.737717|8.940669|10.971710|17.560793|8.841095|6.949819|12.717562|6.456679|4.007852|3.728221|5.470655|2.801070|3.845112|0.111186|3.005431|2.586576|2.213612|2.125012|2.334849|2.797182|5.480298|2.832252|3.870263|1.886856|3.659159|7.212498|4.085465|2.670536|2.887345|2.262921|2.476120|0.065066|0.066633|0.068723|0.104461|0.211535|0.500000|
|2.540974|3.138964|3.829365|4.776098|5.452690|5.663578|9.764369|8.935281|10.945102|17.573473|8.841005|6.954116|13.052516|6.400299|3.923706|3.362044|4.992274|2.486075|3.810672|0.114575|3.091393|2.588092|2.254172|2.230177|2.523536|3.033962|6.280189|3.239979|4.287500|2.068262|3.340351|6.121778|3.819319|2.441963|2.568712|2.137016|2.228047|0.066618|0.065089|0.068695|0.104358|0.212725|0.305688|0.500000|
|2.369484|2.791532|3.453721|3.719307|4.149776|4.703977|6.444493|6.930431|12.432817|8.874968|17.571159|8.886425|11.144445|9.315853|6.586178|4.955940|6.654176|3.109722|4.592976|0.124046|3.825859|3.203553|2.753112|2.690097|3.024246|3.668346|7.235907|3.340254|4.981016|2.383929|3.723192|6.761922|4.071561|2.512322|2.487719|2.180449|2.368167|0.061650|0.060384|0.066967|0.103653|0.120058|0.173654|0.211393|0.500000|
|2.373397|2.795853|3.462055|3.723354|4.150200|4.706838|6.448177|6.957565|12.543258|8.880243|17.603312|8.836816|10.893506|9.460458|7.001593|6.429193|7.930724|3.803450|4.640459|0.119432|3.659136|3.195773|2.677009|2.508366|2.710699|3.265035|6.070129|2.893405|4.352562|2.115410|4.170132|8.308739|4.389249|2.758282|2.768540|2.310923|2.668863|0.060499|0.061702|0.067115|0.104054|0.119937|0.210891|0.173762|0.305451|0.500000|
|1.671067|1.853002|2.130823|2.201414|2.646724|3.152147|3.445343|3.064621|5.614781|3.577639|4.981797|5.792643|7.897348|12.518001|17.642925|8.957715|13.709862|4.945594|7.119794|0.148864|7.533076|6.896680|5.301885|4.613990|4.792696|5.894616|8.880509|3.695720|6.779060|3.178826|5.248185|8.557093|5.609681|3.213709|2.835124|2.774563|3.143745|0.043987|0.043855|0.047648|0.063280|0.067682|0.091971|0.092985|0.144296|0.140458|0.500000|
|1.968353|2.220473|2.632260|2.711273|3.158307|3.724463|4.337754|4.113912|7.811644|4.798155|7.732231|7.280247|8.904465|12.527298|17.652711|8.925958|10.371885|4.288961|5.639184|0.132016|4.987279|4.347727|3.603888|3.354296|3.621586|4.392383|7.663784|3.330695|5.594108|2.673503|4.420624|7.888244|4.679560|2.803787|2.624130|2.405580|2.731175|0.051317|0.051100|0.056408|0.079706|0.082850|0.116265|0.118483|0.244775|0.227073|0.306510|0.500000|
|1.830014|2.018594|2.344656|2.357213|2.792803|3.366844|3.622166|3.261614|6.292366|3.551563|4.773224|4.605602|6.436043|7.614096|8.895001|17.466717|16.629793|7.089379|4.361897|0.100108|3.983592|4.021404|3.366517|2.933637|2.918457|3.320432|5.457040|2.546646|4.469243|2.233891|4.136283|8.033052|4.487356|2.835852|2.613085|2.390718|2.985526|0.047236|0.048414|0.052875|0.071227|0.069306|0.094102|0.086125|0.129551|0.163117|0.204742|0.229389|0.500000|
|1.876854|2.110928|2.461230|2.564359|3.042985|3.586509|4.073177|3.688797|6.719810|4.307256|5.887784|6.088035|8.331008|9.713703|8.826834|17.570779|16.565723|7.537609|5.375183|0.121831|4.271052|4.078724|3.239813|2.818685|2.876325|3.427162|5.773077|2.742421|4.394613|2.155053|5.575616|12.405413|5.542810|3.469137|3.282118|2.768112|3.609762|0.048257|0.049969|0.053349|0.073088|0.079402|0.120467|0.101100|0.139872|0.212293|0.175652|0.200697|0.300153|0.500000|
|1.554585|1.684885|1.894565|1.912258|2.339225|2.852813|2.869409|2.433061|4.523144|2.627724|3.164110|3.264456|5.027346|5.201420|4.680476|7.251913|16.468704|17.496298|3.536907|0.082700|3.329712|3.678810|3.147246|2.629391|2.492037|2.735914|4.387984|2.151766|3.809147|1.952216|3.861608|7.749650|4.503488|3.062090|2.750961|2.560178|3.568911|0.040265|0.041929|0.044589|0.056212|0.056222|0.073526|0.065508|0.082985|0.101472|0.123853|0.113735|0.210068|0.185397|0.500000|
|1.570931|1.725563|1.941277|2.008495|2.469845|2.966039|3.071278|2.591800|4.654775|2.907262|3.467101|3.768136|5.919233|5.944451|4.808753|7.226800|16.508843|17.555450|4.195071|0.097319|3.655615|3.903596|3.169113|2.641257|2.557600|2.907060|4.708690|2.339738|3.886525|1.956041|5.159496|11.640138|5.792258|4.008082|3.616830|3.119929|4.867862|0.040669|0.042518|0.044497|0.056676|0.061189|0.084240|0.072145|0.086659|0.110395|0.120769|0.111865|0.168441|0.224392|0.298821|0.500000|
|1.406368|1.525690|1.698414|1.741075|2.159275|2.620068|2.626260|2.191740|3.966346|2.429746|2.886949|3.175545|5.049281|5.209225|4.342407|5.865038|16.882757|17.609893|3.904177|0.089875|3.785548|4.484046|3.741631|2.969190|2.735980|2.994519|4.648831|2.303416|4.085838|2.087365|4.571188|8.805773|5.599671|3.865127|3.242205|3.186261|4.875051|0.036743|0.037989|0.039964|0.049636|0.052384|0.068684|0.062045|0.075358|0.088231|0.120997|0.100642|0.146092|0.149831|0.300038|0.299743|0.500000|
|1.375788|1.506832|1.682256|1.755677|2.181456|2.613612|2.699291|2.265038|4.007968|2.628569|3.216468|3.944441|6.325640|7.334674|5.548675|5.386680|13.259502|5.538768|6.862815|0.142800|8.903628|17.775602|8.956730|5.645559|4.946865|5.652226|7.516345|3.525629|6.516870|3.138778|6.881264|9.778969|8.844841|4.817424|3.644849|4.170162|4.891705|0.036411|0.036717|0.038817|0.048772|0.054581|0.072306|0.069999|0.086245|0.090541|0.181886|0.118722|0.122793|0.127172|0.122758|0.133681|0.164304|0.500000|
|1.218538|1.315232|1.448779|1.492960|1.874266|2.277497|2.246298|1.848915|3.306781|2.071918|2.440728|2.813894|4.641256|4.764458|3.696055|3.467991|7.435759|3.538922|4.060055|0.097641|5.637551|8.952761|17.721321|8.932098|5.657804|4.962015|6.519535|3.173677|7.456410|3.918030|3.770018|5.751230|5.287703|3.270923|2.628500|3.236056|3.288576|0.032560|0.032488|0.034485|0.041999|0.045327|0.056101|0.056412|0.068249|0.067634|0.124797|0.088694|0.088462|0.083524|0.087994|0.086249|0.107094|0.215867|0.500000|
|1.193747|1.286806|1.411267|1.456615|1.837605|2.235253|2.184182|1.782190|3.173447|1.987818|2.299324|2.623107|4.415168|4.251613|3.170474|2.777441|5.374621|2.575423|3.536431|0.091663|4.931939|5.654891|8.932275|17.761549|8.907809|5.627874|7.494188|3.712831|12.538132|7.493811|3.046812|4.656127|4.239246|2.628886|2.234370|2.678622|2.495345|0.032196|0.031637|0.033708|0.040745|0.044216|0.052916|0.055577|0.066106|0.061698|0.105320|0.080542|0.072265|0.068520|0.066126|0.065354|0.073945|0.124500|0.216552|0.500000|
|1.356717|1.498301|1.646594|1.768945|2.254731|2.668070|2.729481|2.189015|3.699842|2.568350|2.827034|3.423519|6.418884|4.965944|3.109599|2.558937|4.516263|2.179103|4.264274|0.137114|4.902726|3.879029|3.791790|4.552802|6.517212|7.049192|16.417555|17.625350|13.643669|5.279886|3.389212|5.060627|4.665940|2.806857|2.597366|2.833707|2.393379|0.036879|0.035721|0.037575|0.046396|0.057065|0.068002|0.077053|0.080379|0.070151|0.091715|0.081684|0.064371|0.067616|0.055380|0.059214|0.059472|0.090277|0.087768|0.111025|0.500000|
|1.409307|1.571140|1.735267|1.891575|2.408772|2.815558|2.970271|2.389617|3.962748|2.908905|3.201328|4.158838|8.305811|5.978586|3.459914|2.866291|5.083814|2.449615|5.677261|0.208161|5.865739|4.332756|3.862481|4.177309|5.465890|7.225066|16.421887|17.545663|9.155371|3.829767|4.500604|6.414895|6.334365|3.631322|3.382201|3.598402|2.917275|0.038033|0.037280|0.038861|0.048650|0.062880|0.079027|0.086995|0.087070|0.078931|0.098556|0.087853|0.069948|0.077392|0.060957|0.067881|0.066590|0.103027|0.089144|0.098285|0.298935|0.500000|
|1.518885|1.703861|1.888073|2.070770|2.631461|3.058801|3.267823|2.621528|4.314126|3.183659|3.421621|4.236124|8.448712|5.665212|3.344580|2.704852|4.594371|2.216285|4.629081|0.162302|4.604530|3.501113|3.210276|3.560972|4.725240|5.891737|16.913001|17.644382|8.866713|3.751421|3.599501|5.486550|4.711401|2.827273|2.737889|2.733485|2.389513|0.041248|0.039811|0.041783|0.052769|0.069295|0.083481|0.099654|0.096501|0.081463|0.093741|0.089633|0.067546|0.073214|0.056408|0.061325|0.059208|0.084763|0.075612|0.086601|0.299346|0.300098|0.500000|
|1.207080|1.301275|1.415957|1.469211|1.871357|2.277058|2.189953|1.754122|3.090233|1.935372|2.149627|2.382855|4.148098|3.556166|2.531004|2.156127|3.863007|1.891395|2.799289|0.079147|3.404451|3.186940|3.622123|4.910702|5.884912|4.411877|7.616545|4.199322|17.011125|17.647146|2.356128|3.700884|3.207066|2.033597|1.849992|2.069984|1.870356|0.033007|0.031738|0.033881|0.040491|0.044633|0.050616|0.056179|0.063410|0.055667|0.078442|0.068630|0.056969|0.055251|0.049601|0.049808|0.052386|0.075159|0.089119|0.146353|0.143286|0.099997|0.103610|0.500000|
|1.222601|1.314739|1.438646|1.479223|1.868075|2.280392|2.203985|1.789072|3.196272|1.966988|2.240350|2.475192|4.184404|3.829974|2.842916|2.421847|4.405570|2.128335|2.992076|0.081023|3.813548|3.773876|4.611388|6.762827|7.092287|4.798298|7.467091|3.751161|16.448676|17.562992|2.509027|3.940794|3.377721|2.123702|1.894084|2.135134|1.995418|0.033241|0.032166|0.034547|0.041536|0.044492|0.051369|0.056002|0.066382|0.058981|0.091648|0.076398|0.064473|0.060605|0.055967|0.054943|0.059268|0.087511|0.113711|0.223512|0.117900|0.092138|0.091184|0.299943|0.500000|
|1.149104|1.237501|1.345994|1.397113|1.780645|2.166527|2.085511|1.673406|2.947154|1.857974|2.080670|2.348247|4.085000|3.597231|2.568771|2.231331|4.132535|2.028742|2.945403|0.081620|3.750755|3.717739|4.559890|6.720836|6.989820|4.715230|7.316641|4.022043|16.428710|17.556212|2.533101|3.919152|3.549825|2.251913|1.993407|2.343174|2.076631|0.031265|0.030392|0.032265|0.038507|0.042568|0.049286|0.053202|0.060215|0.054653|0.080832|0.067627|0.058412|0.056845|0.052658|0.053042|0.057246|0.086217|0.112821|0.227033|0.134286|0.102040|0.094782|0.300024|0.298904|0.500000|
|1.345374|1.488642|1.646617|1.769196|2.238988|2.641745|2.756472|2.247308|3.802508|2.704403|3.098312|4.073367|7.512187|6.623730|3.978885|3.677588|7.371009|3.598268|7.640993|0.202759|7.411352|6.755740|5.024741|4.294424|4.431639|5.537173|8.348337|4.509850|6.304659|2.938252|9.494482|10.904874|26.086215|9.018218|5.988918|7.900278|6.003472|0.035795|0.036047|0.037362|0.046635|0.057531|0.077001|0.074658|0.080010|0.082745|0.113187|0.091897|0.085095|0.099736|0.083348|0.100952|0.102324|0.184986|0.119719|0.098555|0.110265|0.153754|0.105965|0.072892|0.076416|0.082445|0.500000|
|1.368711|1.525487|1.666237|1.832655|2.371924|2.767403|2.859267|2.238712|3.666417|2.691381|2.809424|3.488001|7.086943|4.776281|2.891687|2.844724|5.298186|2.857316|4.300872|0.128938|3.562904|3.257221|2.738684|2.513934|2.638460|3.108954|5.473560|3.185720|4.181079|2.043045|5.671154|9.447689|9.576246|8.794251|17.553023|6.970923|5.493182|0.036328|0.037115|0.037460|0.046163|0.061495|0.081805|0.074441|0.069641|0.075411|0.076250|0.071278|0.068069|0.084232|0.068715|0.087003|0.078897|0.093977|0.070204|0.062085|0.078348|0.105672|0.084032|0.053239|0.053543|0.056913|0.165919|0.500000|
|1.293442|1.427341|1.548491|1.680375|2.181351|2.577490|2.575261|2.007477|3.342686|2.335444|2.442872|2.889230|5.552340|4.032867|2.589575|2.678536|5.132667|2.926072|3.463878|0.097051|3.001092|2.921094|2.503580|2.252765|2.283148|2.596724|4.449830|2.524065|3.617636|1.811728|4.629139|8.397970|7.611636|8.809861|17.540616|6.928660|6.905027|0.034227|0.035332|0.035511|0.043043|0.054765|0.070994|0.063244|0.060973|0.067716|0.068643|0.064026|0.065064|0.079701|0.070435|0.090837|0.082751|0.087562|0.066293|0.056542|0.063882|0.080366|0.066531|0.047117|0.048156|0.050838|0.130159|0.300808|0.500000|
|1.462317|1.634471|1.800090|1.972251|2.523829|2.943029|3.090137|2.453878|4.041484|2.949693|3.125142|3.824376|7.419543|5.252704|3.242008|3.379203|6.312743|3.531273|4.474336|0.124035|3.536407|3.315854|2.720409|2.428160|2.504073|2.959141|5.127205|2.821465|3.919165|1.926354|6.612998|13.476506|9.443679|8.782824|17.627341|5.513569|6.864486|0.038434|0.039779|0.040171|0.050171|0.065750|0.091848|0.078386|0.075440|0.087034|0.082916|0.078869|0.079490|0.104574|0.083200|0.113992|0.095507|0.100451|0.070588|0.059860|0.069375|0.089252|0.074922|0.049984|0.051455|0.053142|0.145985|0.301187|0.300717|0.500000|
|1.167918|1.274003|1.386271|1.473370|1.892204|2.265505|2.239249|1.782703|3.048285|2.055188|2.266472|2.730479|4.995417|4.191771|2.778807|2.757996|5.675300|3.055713|3.943995|0.105608|4.065602|4.392934|3.900138|3.354334|3.194307|3.461939|5.388368|3.040717|4.825179|2.424655|4.816279|7.199116|9.773278|8.761898|5.502544|17.534449|6.938300|0.031154|0.031572|0.032431|0.039131|0.046691|0.059037|0.056464|0.059237|0.062135|0.079519|0.067004|0.067104|0.075455|0.072547|0.085891|0.092399|0.129347|0.104660|0.083366|0.080118|0.098296|0.074549|0.060838|0.063732|0.070714|0.219252|0.141644|0.141083|0.122877|0.500000|
|1.151375|1.256450|1.358429|1.452242|1.882239|2.251117|2.200088|1.725974|2.925545|1.980062|2.123046|2.512560|4.698678|3.686515|2.430679|2.459839|4.910269|2.744124|3.304207|0.091144|3.173868|3.263693|2.907220|2.590594|2.539151|2.776102|4.553062|2.615783|3.979145|2.018761|4.134238|6.694929|7.725303|8.811155|6.929068|17.574386|6.937596|0.030686|0.031309|0.031809|0.038053|0.046255|0.057965|0.054333|0.054785|0.058429|0.067501|0.059729|0.060424|0.069480|0.066130|0.080069|0.081478|0.096652|0.078405|0.065592|0.068421|0.084146|0.066479|0.051795|0.053238|0.058208|0.151865|0.171896|0.207709|0.141171|0.301523|0.500000|
|1.204599|1.323142|1.437275|1.548875|2.002820|2.376783|2.372102|1.868446|3.138323|2.185866|2.352773|2.879378|5.529445|4.229535|2.675787|2.587979|5.055288|2.688303|4.003648|0.115893|3.855218|3.745405|3.285917|3.004129|3.050603|3.424356|5.660916|3.369746|4.759317|2.349937|4.825616|7.199931|9.773589|8.764114|6.940406|17.536353|5.505051|0.032200|0.032560|0.033216|0.040195|0.050161|0.063507|0.061012|0.060856|0.063224|0.074670|0.065508|0.062838|0.072487|0.064731|0.077473|0.077795|0.105295|0.084888|0.074526|0.087003|0.114423|0.083827|0.060173|0.060695|0.067712|0.218327|0.209673|0.171193|0.141561|0.300235|0.301653|0.500000|
|1.370151|1.506391|1.661347|1.762912|2.229444|2.656377|2.703910|2.193270|3.771386|2.535215|2.846979|3.360248|5.865277|5.133726|3.520176|4.023615|8.659166|5.382276|4.340377|0.106758|3.767475|3.989637|3.223700|2.691177|2.614720|2.987360|4.824179|2.534927|3.965621|1.983306|6.552012|13.423664|9.415188|8.789151|6.886331|5.516845|17.629541|0.035936|0.037255|0.038192|0.047244|0.055763|0.075372|0.066035|0.071005|0.082907|0.093236|0.082657|0.094038|0.119288|0.116723|0.178064|0.159536|0.134936|0.087134|0.066378|0.064112|0.077648|0.065365|0.050464|0.054086|0.055168|0.146006|0.140513|0.170511|0.204975|0.141430|0.141426|0.122940|0.500000|
|1.228605|1.340061|1.457936|1.545928|1.983883|2.379363|2.340072|1.858076|3.185905|2.114549|2.304297|2.675346|4.810563|3.981046|2.724807|2.963958|6.164861|3.735068|3.404703|0.088242|3.141952|3.351490|2.879811|2.460024|2.369089|2.619589|4.254754|2.317588|3.659182|1.861095|4.610608|8.378231|7.606641|8.809212|6.888954|6.947398|17.541810|0.032436|0.033533|0.034126|0.041159|0.048619|0.062559|0.056263|0.058595|0.065725|0.074164|0.066009|0.072263|0.085563|0.087241|0.114350|0.114339|0.107583|0.079391|0.061981|0.059823|0.071757|0.059693|0.047579|0.050340|0.052667|0.130444|0.140893|0.206871|0.169331|0.171582|0.208544|0.141352|0.300854|0.500000|
|1.249299|1.362093|1.493339|1.572473|1.996744|2.397611|2.389124|1.930975|3.348751|2.209017|2.493937|2.947613|5.138523|4.648912|3.249782|3.538216|7.941289|4.663316|4.127899|0.101388|4.008012|4.624022|3.840421|3.088648|2.878340|3.177513|4.920477|2.602052|4.290051|2.166941|5.638177|9.455999|9.575289|8.791998|5.492124|6.961538|17.545062|0.033005|0.033869|0.034912|0.042557|0.049164|0.063976|0.058702|0.064211|0.071210|0.091227|0.076347|0.084666|0.097636|0.103823|0.133559|0.152410|0.160217|0.107151|0.076388|0.067278|0.080090|0.065428|0.054356|0.058985|0.061455|0.166780|0.122967|0.140941|0.140335|0.209152|0.171675|0.141512|0.300759|0.300891|0.500000|
1707.205297
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