Version2.1
2020-12-14T20:22:52Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
10-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE COc1ccc(cc1S(=O)(=O)NC2CCCC2)C(=O)NCC3(CCCCC3)[NH+]4CCOCC4 C10217551
RHF
6-31G(d)
(6D,7F)
COc1ccc(cc1S(=O)(=O)NC2CCCC2)C(=O)NCC3(CCCCC3)[NH+]4CCOCC4
C01[X(C24H38N3O5S1)]
207
C1
575
COc1ccc(cc1S(=O)(=O)NC1CCCC1)C(=O)NCC1(CCCCC1)[NH+]1CCOCC1
COc1ccc(cc1S(=O)(=O)NC1CCCC1)C(=O)NCC1(CCCCC1)[NH+]1CCOCC1
COc1ccc(cc1[S](=O)(=O)NC2CCCC2)C(=O)NCC3(CCCCC3)[NH+]4CCOCC4
InChIKey=LXALIENBEQLXIO-UHFFFAOYSA-O
InChI=1S/C24H37N3O5S/c1-31-21-10-9-19(17-22(21)33(29,30)26-20-7-3-4-8-20)23(28)25-18-24(11-5-2-6-12-24)27-13-15-32-16-14-27/h9-10,17,20,26H,2-8,11-16,18H2,1H3,(H,25,28)/p+1
InChI=1/C24H37N3O5S/c1-31-21-10-9-19(17-22(21)33(29,30)26-20-7-3-4-8-20)23(28)25-18-24(11-5-2-6-12-24)27-13-15-32-16-14-27/h9-10,17,20,26H,2-8,11-16,18H2,1H3,(H,25,28)/p+1/fC24H38N3O5S/h25,27H/q+1
COc1ccc(cc1S(=O)(=O)NC2CCCC2)C(=O)NCC3(CCCCC3)[NH+]4CCOCC4
C01[X(C24H38N3O5S1)]
207
C01
575
COc1ccc(cc1S(=O)(=O)NC1CCCC1)C(=O)NCC1(CCCCC1)[NH+]1CCOCC1
CO[C]1[CH][CH][C]([CH][C]1S(=O)(=O)NC1CCCC1)[C]([O])NCC1(CCCCC1)[NH]1CCOCC1
CO[C]1[CH][CH][C]([CH][C]1[S](=O)(=O)NC2CCCC2)[C]([O])NCC3(CCCCC3)[NH]4CCOCC4
InChIKey=XBMYVVCOYRHUGS-UHFFFAOYSA-N
InChI=1S/C24H38N3O5S/c1-31-21-10-9-19(17-22(21)33(29,30)26-20-7-3-4-8-20)23(28)25-18-24(11-5-2-6-12-24)27-13-15-32-16-14-27/h9-10,17,20,26-27H,2-8,11-16,18H2,1H3,(H,25,28)
InChI=1/C24H38N3O5S/c1-31-21-10-9-19(17-22(21)33(29,30)26-20-7-3-4-8-20)23(28)25-18-24(11-5-2-6-12-24)27-13-15-32-16-14-27/h9-10,17,20,26-27H,2-8,11-16,18H2,1H3,(H,25,28)/f/h25H
3831.9992076876
-1865.8740739
1-A
24331.4336
129
446
575
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11.34542
-14.4425 -5.7923 3.7750
16.0121
|XX|YY|ZZ|XY|XZ|YZ|
-71.2683 -172.8637 -200.1254 -9.8936 12.5723 -0.6700
|XX|YY|ZZ|XY|XZ|YZ|
76.8175 -24.7779 -52.0396 -9.8936 12.5723 -0.6700
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-229.4183 -93.2506 9.3087 20.0817 -36.5628 51.2605 -82.6414 26.6382 16.2008 4.3755
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480.25322
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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|
11.7155 19.0320 23.1423 30.2181 32.5612 38.4916 51.3105 65.0478 72.4930 87.1008 89.6870 110.8765 122.9053 125.0864 141.1735 160.3732 166.5282 179.6987 194.5153 217.8848 229.9808 242.7442 251.4499 265.8601 274.2751 283.2418 302.8186 314.8278 319.4114 325.2308 334.1567 357.5696 371.5752 382.4039 396.8288 411.8688 416.2147 443.0476 471.9376 476.5940 504.3069 506.0309 513.1355 526.9797 529.6230 533.2135 542.4678 587.7144 590.9011 606.1283 638.4015 655.6732 665.9278 672.2796 680.3748 702.1740 706.3327 781.9525 791.6760 823.4234 835.5816 848.0484 865.2436 870.4071 886.8523 888.0959 898.2155 921.7906 927.7379 933.8718 937.6365 941.6485 967.7829 971.5199 984.6581 997.9716 1004.4138 1014.6340 1030.8994 1033.2042 1050.0446 1063.6815 1080.2055 1085.1800 1087.1524 1105.4566 1107.2869 1123.2719 1132.2045 1139.1641 1152.5569 1157.0653 1163.7295 1169.2073 1183.8688 1184.9884 1191.4714 1204.7102 1217.6492 1229.1101 1252.3282 1265.5129 1274.0456 1278.0142 1285.8711 1290.5661 1305.7579 1309.8940 1319.1488 1319.4477 1322.7154 1338.1021 1345.9745 1357.7605 1362.5979 1385.2433 1393.4650 1403.8814 1418.8351 1427.1160 1429.2617 1432.1548 1437.3236 1442.9129 1451.6406 1458.9375 1464.1202 1468.5198 1473.5336 1477.4027 1483.1061 1488.9097 1492.0105 1505.3886 1514.7404 1523.0915 1532.5880 1533.9689 1539.2626 1543.7999 1549.9991 1562.9032 1563.6452 1588.9413 1624.4183 1625.8636 1629.0200 1631.3585 1634.2489 1636.9568 1638.9316 1641.4097 1645.4005 1646.0816 1647.5075 1650.5239 1652.2718 1653.4135 1653.9967 1658.3135 1662.7890 1667.6788 1673.0680 1678.6073 1709.9006 1716.9724 1756.4594 1796.6709 1860.0017 3194.6713 3203.5992 3204.2763 3207.4812 3211.7563 3216.9301 3218.5273 3222.2454 3223.1405 3232.3534 3238.1597 3240.8909 3257.2018 3263.8767 3264.8016 3266.9087 3267.7461 3271.0913 3281.0362 3284.3397 3285.0877 3286.3017 3293.3251 3306.4136 3308.0776 3316.4416 3319.4379 3322.2568 3350.3858 3362.6364 3371.3187 3371.3513 3373.2002 3421.7638 3424.1197 3446.0078 3797.8082 3903.4661
4.6051 5.1907 4.8324 2.0255 4.7834 4.9136 2.1257 4.3032 3.3450 4.7557 4.4998 4.1418 3.8025 4.0413 4.5899 4.3974 2.9975 4.8180 4.3963 3.3181 3.9233 2.3942 2.0589 2.2050 2.1083 3.7666 4.0595 2.9308 3.8682 2.5860 4.2692 5.7815 2.4279 3.8995 3.9881 2.2063 2.5400 2.7696 2.6794 2.8147 3.4184 3.0103 2.1069 2.0936 2.4214 2.5594 2.5042 3.6838 2.3828 2.8886 4.6277 4.7714 4.6409 2.8074 3.1214 2.3113 4.5129 3.0461 5.8911 3.5483 1.2451 2.7000 4.9328 1.6034 1.5517 3.3212 2.4675 2.1017 1.8323 1.6798 2.8367 3.3055 3.1218 2.4033 2.3416 4.0451 2.3446 3.1795 2.1346 1.4000 2.1963 1.2879 1.4454 2.2795 1.4021 2.2224 1.3763 2.1062 2.1535 3.5838 4.3919 2.2527 2.0450 1.7094 3.1083 2.4158 3.2973 2.4991 2.8523 1.6047 5.9250 1.9433 1.8411 1.9263 2.4173 1.2629 2.0166 2.8058 2.4934 1.4977 1.4770 1.1219 1.9563 1.3648 1.9116 1.1645 1.6544 1.3191 1.2533 1.6931 1.4461 1.2214 1.4216 1.4024 1.3022 2.0908 1.4217 2.7990 1.3742 1.4157 1.3706 1.4421 1.3158 1.3457 1.3077 1.4505 1.4840 1.3983 1.4472 1.3386 1.3805 2.8338 1.4158 1.4008 1.0972 1.3207 1.2677 1.1106 1.1051 1.1011 1.1291 1.0906 1.0992 1.0970 1.1000 1.0527 1.0947 1.0610 1.0931 1.1176 1.1145 1.1090 1.1162 2.1741 1.2055 2.0813 5.8506 5.1140 6.6817 1.0726 1.0710 1.0732 1.0716 1.0678 1.0699 1.0623 1.0669 1.0703 1.0332 1.0679 1.0632 1.0963 1.0941 1.0956 1.0970 1.0982 1.1032 1.0970 1.0697 1.0873 1.1021 1.0821 1.0657 1.1092 1.0890 1.0953 1.0956 1.0996 1.1039 1.0939 1.1062 1.1075 1.0841 1.0928 1.0923 1.0761 1.0792
0.0004 0.0011 0.0015 0.0011 0.0030 0.0043 0.0033 0.0107 0.0104 0.0213 0.0213 0.0300 0.0338 0.0373 0.0539 0.0666 0.0490 0.0917 0.0980 0.0928 0.1223 0.0831 0.0767 0.0918 0.0934 0.1780 0.2193 0.1712 0.2325 0.1612 0.2809 0.4355 0.1975 0.3360 0.3700 0.2205 0.2593 0.3203 0.3516 0.3767 0.5122 0.4542 0.3269 0.3426 0.4002 0.4287 0.4342 0.7497 0.4902 0.6253 1.1112 1.2086 1.2126 0.7476 0.8513 0.6714 1.3266 1.0974 2.1754 1.4175 0.5122 1.1441 2.1758 0.7157 0.7190 1.5433 1.1729 1.0522 0.9292 0.8631 1.4693 1.7269 1.7227 1.3365 1.3376 2.3737 1.3936 1.9285 1.3366 0.8805 1.4267 0.8585 0.9937 1.5816 0.9764 1.6002 0.9943 1.5657 1.6265 2.7401 3.4374 1.7770 1.6317 1.3769 2.5668 1.9986 2.7579 2.1370 2.4916 1.4283 5.4749 1.8336 1.7608 1.8537 2.3550 1.2393 2.0258 2.8365 2.5564 1.5362 1.5226 1.1835 2.0882 1.4824 2.0912 1.3166 1.8927 1.5317 1.4865 2.0317 1.7405 1.4760 1.7303 1.7203 1.6168 2.6220 1.7956 3.5564 1.7580 1.8206 1.7763 1.8836 1.7257 1.7968 1.7678 1.9825 2.0537 1.9385 2.0202 1.8797 1.9541 4.0784 2.0395 2.0838 1.7058 2.0570 1.9821 1.7414 1.7390 1.7384 1.7870 1.7311 1.7534 1.7514 1.7591 1.6897 1.7608 1.7089 1.7619 1.8108 1.8155 1.8172 1.8408 3.6093 2.0767 3.6151 10.6347 9.7264 13.6196 6.4495 6.4760 6.4924 6.4953 6.4898 6.5233 6.4834 6.5266 6.5511 6.3603 6.5974 6.5796 6.8529 6.8674 6.8805 6.8979 6.9094 6.9550 6.9580 6.7981 6.9134 7.0125 6.9149 6.8640 7.1517 7.0572 7.1107 7.1250 7.2722 7.3543 7.3253 7.4077 7.4244 7.4786 7.5489 7.6421 9.1447 9.6882
0.6631 2.1379 0.8312 0.5009 0.2764 1.4538 0.6685 3.9659 0.8700 1.0111 0.3337 5.5121 0.6034 1.4544 4.0202 3.2185 0.3073 12.4611 11.5825 1.3432 3.7225 1.9493 1.8936 1.2358 0.1688 0.2299 8.8632 1.3703 4.6509 6.6818 15.5805 5.6391 9.1641 3.9030 19.1128 0.2700 5.5985 5.4044 2.8875 3.9867 5.6727 6.2941 56.9136 50.4296 2.8693 4.1003 4.8551 69.2674 8.5351 15.1915 62.9245 60.5330 139.5717 28.6290 23.3472 34.5305 23.6506 2.4211 12.3215 1.9727 1.2943 1.1076 59.0421 5.9112 0.1509 5.8980 6.0649 7.5902 10.7511 21.6433 14.1551 5.5430 15.1778 4.1291 12.7169 191.2220 16.4849 72.7542 4.2150 0.9069 8.9614 8.9370 15.6110 1.6115 0.6993 14.8318 10.8270 4.3060 12.5249 21.4013 58.6127 5.9391 4.7251 13.6102 203.2795 16.4307 95.8245 36.3134 12.5841 18.8355 155.7067 33.2249 73.2269 10.8368 11.0083 3.7820 23.5417 49.5025 23.6560 2.8206 5.0617 3.7539 11.3536 16.2675 15.9486 5.9146 389.0475 61.1111 46.2505 157.7660 96.1815 19.3594 20.5520 43.8353 35.1641 43.6031 56.5584 292.8824 15.6214 19.3023 0.2243 1.4697 5.0951 1.2829 1.9291 8.3169 0.2375 5.5851 3.7094 4.7747 9.0262 3.8788 11.5573 14.2491 14.2794 19.8432 137.6820 15.9151 3.5818 18.9953 16.7039 9.0906 4.5647 5.0273 3.9300 17.2640 9.1612 34.5728 15.3201 3.3321 22.6300 20.8555 3.4943 350.6501 158.7209 273.3775 83.0564 395.4654 381.7687 16.6120 45.4009 11.1311 17.9977 33.7189 11.8019 30.7070 21.8263 24.9961 37.7191 63.4610 14.6390 28.7985 39.4266 37.5754 8.9215 9.7235 36.5962 29.8733 8.3149 6.5436 58.2922 47.8304 18.4440 30.5546 20.2843 22.7786 24.2180 9.6377 20.3762 10.0948 14.4096 19.1358 830.9978 41.9961 10.8565 45.7652 41.4494
0.3025 0.3583 0.3174 0.2017 0.9932 0.4633 0.2633 0.3742 0.3960 0.4124 0.5391 2.4551 1.3936 0.1807 0.5844 0.8222 0.2304 0.7526 0.6713 0.6715 0.3593 1.4082 0.7267 0.7084 0.2558 3.2794 2.1512 0.8392 1.6577 0.7806 1.1415 3.0046 0.0762 3.9153 2.4868 0.5060 0.3137 0.9623 0.5465 0.5399 1.1058 0.7827 2.0978 1.2441 1.2703 0.6814 1.3506 1.7298 1.8208 1.4649 1.4805 4.6734 1.6703 2.3991 1.2728 1.5129 4.5867 15.2863 10.4711 0.6982 0.1139 1.2031 2.1407 1.1166 0.9506 3.0081 7.5544 11.7209 4.3092 0.8571 3.2145 26.6659 8.8866 1.5668 1.6942 5.9605 0.3310 2.4494 2.0175 0.9027 4.5238 2.8907 5.0630 7.4219 1.3132 5.2160 1.3205 12.3721 10.3483 3.0192 3.8308 2.6485 4.8685 2.7596 5.1581 3.1007 2.5208 6.0629 4.0857 4.7716 5.2376 2.3951 1.6906 14.2059 25.8124 4.0859 4.4663 1.6578 5.4416 2.6530 2.5610 6.1197 1.5925 15.2794 8.8286 13.1808 55.4380 23.2753 2.8068 42.8209 29.3977 10.9851 5.0450 16.9995 5.9272 17.3680 24.4069 3.4362 7.6062 6.4029 0.8674 3.4211 0.7808 3.1737 0.5161 4.8980 0.6494 3.0192 1.9047 0.5278 2.0446 8.7656 7.4844 4.4803 8.5638 7.0996 6.4820 19.2828 11.8320 9.3390 24.6494 11.0585 8.1943 6.5746 2.4573 17.2771 4.7442 19.6484 2.9844 3.1176 7.0808 9.4843 6.9184 6.6750 19.3144 9.7523 14.6234 294.8819 104.7245 17.1020 83.8911 110.5980 46.9245 17.3753 84.7573 15.5757 37.0155 114.8720 91.0003 142.2771 63.9684 25.7166 121.6640 107.7279 149.0843 120.4560 45.1800 102.4845 43.6136 52.2871 89.0297 32.9317 88.1225 46.8289 33.0450 93.7033 195.8128 47.5052 91.7657 50.1464 36.4965 45.4585 151.0550 132.4069 24.8847 37.5215 23.0147
0.7246 0.7401 0.7500 0.7499 0.6701 0.7372 0.7479 0.7396 0.6816 0.6905 0.6459 0.7477 0.5143 0.7375 0.5634 0.3105 0.3576 0.4173 0.5492 0.4790 0.7487 0.2016 0.6624 0.6284 0.3202 0.2887 0.3702 0.6478 0.2985 0.4161 0.3251 0.3515 0.3423 0.2154 0.2656 0.3870 0.6774 0.7348 0.2869 0.4841 0.6984 0.3799 0.6787 0.4148 0.7089 0.7317 0.2313 0.3402 0.7003 0.2380 0.7500 0.2539 0.3963 0.6661 0.1197 0.1775 0.5848 0.0071 0.1596 0.2527 0.6814 0.4117 0.7477 0.3521 0.7267 0.4003 0.3420 0.1336 0.2077 0.7500 0.5767 0.0785 0.1062 0.6983 0.6193 0.0455 0.6657 0.7500 0.7428 0.2641 0.7494 0.4307 0.1726 0.6044 0.6945 0.7367 0.4289 0.6930 0.5993 0.5150 0.6923 0.6561 0.6266 0.4026 0.6432 0.7265 0.4080 0.5054 0.7491 0.3189 0.3643 0.7141 0.6316 0.0644 0.2869 0.7488 0.6438 0.3799 0.7228 0.4358 0.5213 0.7394 0.1218 0.7373 0.6960 0.7273 0.3687 0.5950 0.5470 0.2627 0.3536 0.6251 0.6785 0.5183 0.7498 0.5299 0.6810 0.3229 0.6498 0.3686 0.7078 0.7452 0.6015 0.7500 0.4112 0.6040 0.6289 0.7437 0.7492 0.4623 0.1026 0.4926 0.2903 0.5487 0.6969 0.7462 0.7013 0.7494 0.7497 0.7230 0.7199 0.7022 0.6826 0.7226 0.5385 0.7450 0.6833 0.6863 0.6496 0.4159 0.7226 0.6870 0.7206 0.5731 0.2247 0.5387 0.6978 0.4815 0.2637 0.3279 0.2233 0.2170 0.1880 0.6000 0.1923 0.7499 0.7366 0.1183 0.0177 0.1040 0.2461 0.4232 0.3147 0.2727 0.3042 0.3741 0.7070 0.3737 0.1625 0.6053 0.7125 0.3353 0.1268 0.7425 0.0813 0.6746 0.1233 0.5427 0.5302 0.4313 0.5193 0.6915 0.4044 0.1552 0.2498 0.2048 0.1479
0.8403 0.8507 0.8571 0.8571 0.8025 0.8487 0.8558 0.8503 0.8107 0.8169 0.7848 0.8556 0.6793 0.8489 0.7207 0.4739 0.5268 0.5889 0.7090 0.6477 0.8563 0.3355 0.7969 0.7718 0.4851 0.4481 0.5403 0.7862 0.4597 0.5877 0.4907 0.5202 0.5100 0.3545 0.4198 0.5580 0.8077 0.8471 0.4459 0.6523 0.8224 0.5506 0.8086 0.5864 0.8296 0.8451 0.3757 0.5077 0.8237 0.3845 0.8571 0.4050 0.5676 0.7996 0.2138 0.3014 0.7380 0.0140 0.2752 0.4035 0.8105 0.5832 0.8556 0.5208 0.8417 0.5717 0.5096 0.2357 0.3440 0.8571 0.7315 0.1456 0.1920 0.8224 0.7649 0.0871 0.7993 0.8571 0.8524 0.4178 0.8568 0.6021 0.2944 0.7535 0.8197 0.8484 0.6003 0.8187 0.7494 0.6798 0.8182 0.7923 0.7704 0.5741 0.7829 0.8416 0.5795 0.6714 0.8566 0.4836 0.5340 0.8332 0.7742 0.1210 0.4459 0.8564 0.7833 0.5506 0.8391 0.6071 0.6853 0.8502 0.2172 0.8488 0.8207 0.8421 0.5387 0.7461 0.7072 0.4161 0.5225 0.7693 0.8085 0.6827 0.8570 0.6927 0.8102 0.4881 0.7878 0.5386 0.8289 0.8540 0.7512 0.8571 0.5828 0.7531 0.7722 0.8530 0.8566 0.6323 0.1860 0.6600 0.4500 0.7086 0.8214 0.8547 0.8244 0.8568 0.8569 0.8392 0.8372 0.8250 0.8114 0.8390 0.7001 0.8539 0.8118 0.8139 0.7876 0.5875 0.8390 0.8144 0.8376 0.7287 0.3670 0.7002 0.8220 0.6500 0.4173 0.4939 0.3650 0.3566 0.3165 0.7500 0.3226 0.8571 0.8483 0.2116 0.0348 0.1883 0.3950 0.5947 0.4788 0.4286 0.4665 0.5445 0.8284 0.5441 0.2796 0.7541 0.8321 0.5022 0.2251 0.8523 0.1504 0.8057 0.2195 0.7036 0.6930 0.6026 0.6836 0.8176 0.5759 0.2687 0.3997 0.3400 0.2576
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 8 6 6 6 6 6 6 16 8 8 7 6 6 6 6 6 6 8 7 6 6 6 6 6 6 6 7 1 6 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 1
12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 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 1.00783
7321.8502 37069.1047 41469.8898
0.99999 0.00374 0.00371 -0.00375 0.99998 0.00415 -0.00370 -0.00417 0.99998
1
0.01183 0.00234 0.00209
0.24649 0.04869 0.04352
16.86 27.38 33.30 43.48 46.85 55.38 73.82 93.59 104.30 125.32 129.04 159.53 176.83 179.97 203.12 230.74 239.60 258.55 279.86 313.49 330.89 349.25 361.78 382.51 394.62 407.52 435.69 452.97 459.56 467.93 480.78 514.46 534.61 550.19 570.95 592.59 598.84 637.45 679.01 685.71 725.59 728.07 738.29 758.21 762.01 767.18 780.49 845.59 850.17 872.08 918.52 943.37 958.12 967.26 978.91 1010.27 1016.26 1125.06 1139.05 1184.72 1202.22 1220.15 1244.89 1252.32 1275.98 1277.77 1292.33 1326.25 1334.81 1343.63 1349.05 1354.82 1392.42 1397.80 1416.70 1435.86 1445.13 1459.83 1483.23 1486.55 1510.78 1530.40 1554.17 1561.33 1564.17 1590.51 1593.14 1616.14 1628.99 1639.00 1658.27 1664.76 1674.35 1682.23 1703.32 1704.93 1714.26 1733.31 1751.93 1768.42 1801.82 1820.79 1833.07 1838.78 1850.08 1856.84 1878.69 1884.65 1897.96 1898.39 1903.09 1925.23 1936.56 1953.51 1960.47 1993.06 2004.89 2019.87 2041.39 2053.30 2056.39 2060.55 2067.99 2076.03 2088.59 2099.09 2106.54 2112.87 2120.09 2125.65 2133.86 2142.21 2146.67 2165.92 2179.37 2191.39 2205.05 2207.04 2214.66 2221.18 2230.10 2248.67 2249.74 2286.13 2337.18 2339.26 2343.80 2347.16 2351.32 2355.22 2358.06 2361.62 2367.36 2368.34 2370.40 2374.74 2377.25 2378.89 2379.73 2385.94 2392.38 2399.42 2407.17 2415.14 2460.17 2470.34 2527.15 2585.01 2676.13 4596.42 4609.26 4610.24 4614.85 4621.00 4628.44 4630.74 4636.09 4637.38 4650.64 4658.99 4662.92 4686.39 4695.99 4697.32 4700.35 4701.56 4706.37 4720.68 4725.43 4726.51 4728.26 4738.36 4757.19 4759.59 4771.62 4775.93 4779.99 4820.46 4838.08 4850.58 4850.62 4853.28 4923.15 4926.54 4958.04 5464.20 5616.22
0.668404
0.698524
0.699468
0.603558
-1865.205670
-1865.175550
-1865.174605
-1865.270516
3.216871D-04
MUNgauss
RevisionA2.0
retrievium
14-Dec-2020
DUDE COc1ccc(cc1S(=O)(=O)NC2CCCC2)C(=O)NCC3(CCCCC3)[NH+]4CCOCC4 C10217551
RHF
6-31G(d)
(6D,10F)
C1
480.253218
|X|Y|Z|
31.758310 58.489045 141.073480
63.992012
28
|36.858105|
|13.494859|73.516695|
|7.997503|25.639750|36.858105|
|6.717875|14.128823|13.672538|36.858105|
|4.519875|9.314725|7.926710|13.795389|36.858105|
|3.779139|8.223027|6.805007|7.892874|13.717511|36.858105|
|3.977791|9.444348|7.906895|6.874388|7.963314|13.657864|36.858105|
|5.227620|14.570066|13.561671|7.903231|6.888360|7.904796|13.861617|36.858105|
|4.373217|11.419447|6.826904|4.679542|4.192750|4.731473|7.029620|10.698337|388.023441|
|4.538914|11.289389|5.975808|4.247862|3.703708|3.953007|5.233505|7.324461|94.942859|73.516695|
|3.329307|7.851210|4.918815|3.838203|3.750565|4.545724|6.799036|7.448540|94.489598|13.633814|73.516695|
|4.423782|11.033866|5.771527|4.137782|3.609402|3.846051|5.078557|7.013987|83.149393|13.549567|13.703845|53.358707|
|4.474481|10.147680|4.692245|3.531576|3.019935|3.077910|3.770814|4.950770|49.979390|11.725632|9.155811|17.667827|36.858105|
|3.389252|7.169929|3.516355|2.805128|2.494522|2.585547|3.116760|3.803837|38.725774|9.887777|8.191736|10.210562|12.450745|36.858105|
|3.172722|6.246999|3.000378|2.483195|2.197549|2.221542|2.573396|3.071371|27.833322|7.280401|6.007154|6.899456|7.926470|12.401286|36.858105|
|3.479107|6.673310|3.147266|2.627059|2.292495|2.274652|2.593872|3.109858|26.387023|6.548431|5.614306|6.934946|7.856230|7.731809|12.251645|36.858105|
|4.154751|8.525355|3.989726|3.203571|2.752792|2.741329|3.198183|3.971252|33.868942|7.774331|6.897739|10.475819|12.449730|7.935017|7.701065|12.353986|36.858105|
|2.928319|6.053543|4.454013|5.020834|7.519023|12.878886|7.755936|5.100025|26.308819|5.647577|6.826224|4.229208|2.553372|2.228920|1.937323|1.968606|2.315870|36.858105|
|2.601106|5.401959|3.815423|4.007592|5.284587|8.080334|6.810058|4.574569|25.695685|5.413350|7.118966|4.166719|2.493694|2.217446|1.913376|1.929541|2.262756|15.621640|73.516695|
|2.676756|5.289691|3.739128|4.420954|6.472026|7.830004|5.226189|3.960137|21.406215|4.813726|5.434130|3.530679|2.211516|1.954133|1.732748|1.763692|2.035460|14.105874|15.210888|53.358707|
|2.229148|4.324311|2.922476|3.328895|4.384422|5.019543|3.878223|3.092765|17.840806|4.053068|4.623458|3.017131|1.920648|1.729971|1.549238|1.573738|1.790789|7.722357|12.209759|17.868263|36.858105|
|1.995787|3.878972|2.564770|2.803126|3.487720|4.051565|3.413976|2.768581|16.712844|3.856826|4.427919|2.796288|1.793804|1.646814|1.472552|1.475328|1.658370|5.739717|10.358069|10.112390|12.254531|36.858105|
|2.054403|3.984235|2.623457|2.851259|3.484744|3.977033|3.413194|2.817765|17.100090|4.051051|4.480108|2.800233|1.811355|1.669577|1.491555|1.480386|1.653114|5.173326|8.745370|8.849835|7.456726|12.383704|36.858105|
|2.008666|3.798447|2.466115|2.743195|3.295203|3.492462|2.962529|2.546210|15.406558|3.718804|3.923097|2.563067|1.687330|1.552223|1.405247|1.402013|1.553801|4.205454|6.745479|7.494119|6.127935|7.470878|12.416263|36.858105|
|1.747849|3.269931|2.083709|2.295945|2.691502|2.819511|2.448042|2.141620|13.254100|3.196383|3.391319|2.252837|1.497290|1.389129|1.268932|1.268935|1.395358|3.353171|5.612401|5.722280|5.092926|6.345502|7.569513|12.463821|36.858105|
|1.702578|3.193652|2.041646|2.255948|2.673204|2.824366|2.432223|2.107041|13.003716|3.083755|3.351605|2.239443|1.480436|1.370158|1.252169|1.260466|1.392114|3.465151|5.933236|5.971025|6.012396|7.395052|6.476217|7.563095|12.466241|36.858105|
|1.742092|3.325042|2.145724|2.337383|2.804514|3.099908|2.688155|2.271029|14.055862|3.280892|3.698807|2.407008|1.570514|1.455260|1.317682|1.323009|1.470529|4.011509|7.261626|6.728432|7.504843|12.350947|7.574900|6.449254|7.457653|12.382226|36.858105|
|1.952666|3.864674|2.548463|2.685866|3.275241|4.006980|3.587910|2.855853|17.717103|4.011031|4.877258|2.954444|1.870492|1.731507|1.531966|1.525519|1.720597|5.701231|12.397160|8.097998|7.647791|12.241203|7.526510|4.869669|4.332947|4.852157|7.517998|53.358707|
|2.150445|4.328047|2.910780|3.053308|3.805183|4.943520|4.400009|3.343616|20.305458|4.501172|5.654823|3.338497|2.075017|1.901678|1.665089|1.660439|1.894957|7.659840|19.476182|9.632297|7.876600|9.284312|6.690361|4.501335|3.821607|4.139985|5.717783|25.391729|0.500000|
|1.786888|3.508241|2.277689|2.389826|2.852406|3.385588|3.089011|2.526936|15.973316|3.589580|4.405006|2.749465|1.750723|1.628599|1.451812|1.455232|1.637015|4.545911|9.983435|6.298480|6.016128|7.385156|4.906219|3.735536|3.609540|4.315645|6.570984|17.239595|0.261754|36.858105|
|1.747048|3.465850|2.228937|2.272891|2.644666|3.176872|3.062863|2.525716|16.502175|3.661600|4.688561|2.860925|1.809900|1.701081|1.505963|1.501754|1.690211|4.036693|9.306249|5.141423|4.333441|4.886209|3.807785|2.990090|2.852101|3.222353|4.345250|10.464532|0.203859|12.517275|36.858105|
|1.658598|3.290255|2.092013|2.102462|2.401452|2.863594|2.837833|2.381370|16.001778|3.607896|4.598970|2.743979|1.750642|1.670123|1.476175|1.453797|1.619782|3.503702|7.770828|4.483285|3.661614|4.373116|3.707439|2.890558|2.762918|3.004782|3.950118|9.089176|0.170111|7.972930|13.674936|73.516695|
|1.776428|3.554472|2.277574|2.274605|2.609539|3.173884|3.180311|2.630249|17.666877|4.011391|5.129032|2.939672|1.865340|1.778637|1.558092|1.521352|1.697475|3.902564|8.663479|4.931780|3.889658|4.853236|4.403767|3.262020|2.998482|3.125153|4.069421|10.461939|0.201431|6.782012|8.259443|24.343957|36.858105|
|1.826723|3.619984|2.343260|2.402807|2.820432|3.402668|3.236095|2.651157|17.162503|3.954379|4.808655|2.833845|1.809695|1.705408|1.505151|1.478088|1.648988|4.378373|9.235854|5.942093|4.949227|7.286418|6.595856|4.361991|3.939826|4.074255|5.664873|17.266269|0.258934|7.820376|6.740287|14.049445|12.489736|36.858105|
|17.595520|16.419699|6.964623|6.682890|4.554132|3.703407|3.760597|4.701854|27.367897|6.723737|5.425448|5.512846|4.028359|3.081964|2.931747|3.322788|4.004167|2.902177|4.573924|3.639467|2.239926|1.976468|2.003295|1.967325|1.726891|1.700664|1.736743|2.622031|0.058834|1.782723|1.737632|2.903812|1.730845|1.781162|0.500000|
|17.600283|16.429989|7.072063|6.734929|4.604185|3.752539|3.812306|4.778162|27.936561|7.497812|5.483207|5.084897|3.721893|2.975724|2.789073|2.961936|3.403144|2.935333|4.566804|3.738732|2.277424|2.044388|2.137789|2.121415|1.831992|1.763342|1.784527|2.681294|0.059904|1.784439|1.725259|2.923548|1.772172|1.846177|0.297865|0.500000|
|17.682932|16.986498|5.908998|4.910016|3.627782|3.183055|3.419011|4.418406|29.224261|7.900441|5.590618|5.919975|4.805214|3.663669|3.561668|3.947132|4.534090|2.553194|4.122505|3.188312|1.991004|1.809992|1.864838|1.822069|1.601815|1.559217|1.595522|2.429292|0.054227|1.644625|1.621468|2.757311|1.656759|1.689259|0.299811|0.300007|0.500000|
|7.474650|12.623104|8.875188|17.784672|8.975692|5.643093|4.958330|5.621593|27.449797|6.510599|5.698971|4.888295|3.233174|2.597263|2.367655|2.538648|3.030881|4.093719|5.957837|5.225988|3.010771|2.545957|2.594268|2.569714|2.184172|2.141994|2.176329|3.270996|0.074298|2.166661|2.049988|3.380386|2.037474|2.159811|0.225555|0.222085|0.146077|0.500000|
|3.936652|7.527696|5.665555|9.037016|17.714569|8.858741|5.638956|4.960576|24.109321|5.474339|5.530647|4.108920|2.605970|2.196750|1.972661|2.065572|2.431835|6.831035|8.566734|9.557448|4.783861|3.629523|3.580174|3.523366|2.889760|2.893545|2.964017|4.432802|0.102505|2.860200|2.581767|4.133769|2.496150|2.751866|0.113431|0.113973|0.089528|0.219940|0.500000|
|3.328338|7.634725|5.644856|4.958555|5.658907|8.899056|17.791090|9.014773|48.364395|8.839566|14.523328|6.620539|3.591148|3.092101|2.519135|2.492857|3.031522|7.220594|13.526527|6.599454|3.809321|3.503722|3.466414|2.905703|2.425776|2.423352|2.743115|5.308214|0.136009|3.347969|3.440403|5.729345|3.676949|3.600947|0.087596|0.088658|0.082367|0.107715|0.123845|0.500000|
|3.665381|8.550660|4.743690|3.649334|3.330593|3.642766|4.757708|5.869113|62.075430|10.377065|13.873714|25.902451|9.083550|6.801355|4.700398|4.737562|6.897837|3.049004|5.498015|3.443772|2.194799|2.042343|2.017444|1.830605|1.622070|1.626790|1.764325|2.984075|0.068914|2.068607|2.189095|3.723257|2.221071|2.104662|0.096517|0.087991|0.099745|0.088518|0.078586|0.133525|0.500000|
|5.464212|12.479442|5.197233|3.817089|3.153747|3.129687|3.776429|5.120766|48.477527|13.347269|8.380616|12.598240|17.649849|8.868993|6.936313|6.795266|8.850923|2.558234|4.355187|3.050012|1.930087|1.800179|1.839668|1.730253|1.526639|1.496900|1.574398|2.521038|0.056899|1.716604|1.752270|3.019174|1.821925|1.791885|0.128359|0.124017|0.171490|0.098315|0.075414|0.097144|0.180254|0.500000|
|3.266226|6.923855|3.442930|2.750517|2.464741|2.575377|3.120821|3.783095|39.895191|11.350300|8.538957|8.797522|8.702311|17.592047|8.642250|5.607883|5.648057|2.230110|3.944674|2.668427|1.734700|1.668416|1.710734|1.587583|1.415263|1.385387|1.470677|2.388781|0.053439|1.635598|1.706334|3.009022|1.821822|1.747947|0.080908|0.081796|0.097482|0.070433|0.060248|0.086843|0.159951|0.216217|0.500000|
|2.979473|6.286024|3.226618|2.626321|2.392214|2.523969|3.049519|3.591063|36.192249|8.502078|8.402187|9.599531|8.865669|17.504893|8.774578|6.489328|6.935497|2.212620|3.981082|2.625551|1.722567|1.645441|1.652912|1.524929|1.371547|1.361580|1.456699|2.382684|0.053449|1.661338|1.757110|3.068838|1.826306|1.727873|0.077083|0.073372|0.087130|0.067137|0.058761|0.086133|0.207172|0.174604|0.301752|0.500000|
|3.244755|6.224761|2.939133|2.445798|2.149114|2.149971|2.465477|2.948560|26.177860|7.261623|5.573117|6.032145|6.593700|8.811918|17.561342|8.732786|6.034877|1.873079|3.261326|2.301168|1.510060|1.439298|1.470534|1.394813|1.257875|1.233384|1.289973|2.022534|0.044688|1.400130|1.441782|2.521534|1.504158|1.464359|0.081737|0.080295|0.103791|0.065429|0.053797|0.066514|0.110797|0.187281|0.220080|0.174752|0.500000|
|2.689398|5.229188|2.589713|2.192590|1.976385|2.012098|2.309331|2.678572|23.863809|6.151262|5.404875|5.685341|5.716116|8.715901|17.588829|8.634244|5.811127|1.785285|3.163145|2.184244|1.450077|1.387228|1.401325|1.319176|1.199149|1.185791|1.249268|1.972695|0.043536|1.382474|1.441986|2.523639|1.490908|1.431491|0.070061|0.066872|0.082397|0.058191|0.049736|0.063656|0.113169|0.139406|0.193305|0.220483|0.304076|0.500000|
|3.687751|6.714686|3.088503|2.613760|2.252251|2.192629|2.456038|2.945791|23.985508|6.135592|5.049241|5.934566|6.331944|5.880191|8.718085|17.568785|8.751521|1.893753|3.264746|2.335025|1.529802|1.430765|1.441851|1.378023|1.247986|1.235680|1.287395|1.993925|0.044116|1.394043|1.425996|2.452706|1.444934|1.416537|0.097829|0.086975|0.121068|0.071568|0.056798|0.064735|0.109881|0.175339|0.131817|0.135647|0.228838|0.183694|0.500000|
|2.981820|5.640802|2.753252|2.358914|2.096012|2.088156|2.352497|2.741828|22.732348|5.524652|5.037070|5.811934|5.769553|5.987895|8.654020|17.585942|8.736165|1.836034|3.224137|2.249193|1.489635|1.398619|1.394218|1.320624|1.203981|1.201927|1.262724|1.974074|0.043676|1.396355|1.447120|2.487882|1.452534|1.405057|0.081043|0.071677|0.091788|0.063564|0.053014|0.063421|0.116535|0.138053|0.126918|0.158108|0.179610|0.223098|0.304400|0.500000|
|3.552262|7.317980|3.659135|3.011030|2.665556|2.705197|3.158446|3.779725|31.978032|6.952479|6.944017|9.942070|8.867233|6.846115|6.291383|8.764316|17.518146|2.321980|4.097512|2.759817|1.798574|1.665516|1.641945|1.532696|1.383309|1.390900|1.479591|2.375823|0.053486|1.678212|1.750683|2.970096|1.735833|1.669321|0.097598|0.082803|0.103387|0.078378|0.065710|0.084825|0.213093|0.174778|0.138655|0.196607|0.135107|0.147983|0.176137|0.225175|0.500000|
|4.887365|9.640389|4.358603|3.534512|2.956601|2.858188|3.256685|4.074738|31.663657|7.268398|6.357862|9.038465|8.711765|5.660550|5.651989|8.616377|17.576522|2.383390|4.075295|2.868577|1.842921|1.685776|1.676579|1.588177|1.424831|1.423692|1.495577|2.355016|0.052933|1.645716|1.681401|2.841428|1.671213|1.640693|0.135973|0.106652|0.148726|0.094714|0.072742|0.083479|0.161346|0.217289|0.124818|0.139570|0.137126|0.125048|0.221208|0.189461|0.302917|0.500000|
|2.845927|5.511347|3.896862|4.854493|7.270303|7.403164|4.899871|3.920179|20.900191|4.805932|5.139844|3.457831|2.197549|1.930970|1.725872|1.762431|2.026176|9.405165|10.906375|26.104506|9.050860|5.958297|5.880127|5.675488|4.220520|4.213182|4.370879|6.364407|0.145803|3.775964|3.161268|5.031967|3.106399|3.698323|0.079042|0.082762|0.068426|0.119714|0.245249|0.120751|0.067819|0.062695|0.053868|0.052411|0.047109|0.044222|0.048031|0.045691|0.055472|0.058772|0.500000|
|2.154329|4.090027|2.722880|3.158064|4.069924|4.303739|3.359985|2.790829|16.199064|3.738023|4.121417|2.777166|1.795695|1.618638|1.465477|1.494950|1.688976|5.802966|8.949523|12.728703|17.682521|8.881898|6.509377|6.498054|5.706463|7.066043|7.329065|7.624571|0.152480|4.801040|3.586847|5.525503|3.250762|4.053648|0.060545|0.061685|0.053481|0.081688|0.129517|0.089787|0.055804|0.050434|0.045023|0.044561|0.039855|0.038128|0.040641|0.039369|0.046912|0.048566|0.236794|0.500000|
|2.154547|4.188419|2.812488|3.163723|4.092914|4.717827|3.746415|2.996186|17.472871|3.907951|4.572720|3.013597|1.910354|1.720779|1.542434|1.575970|1.799847|7.109586|12.579572|12.535719|17.624718|8.746764|5.482165|4.602249|4.148205|5.096952|6.595749|10.001763|0.214800|6.938145|4.897586|6.877618|3.895651|4.662563|0.060743|0.060269|0.053688|0.079612|0.122317|0.103723|0.061665|0.052773|0.047563|0.047968|0.041487|0.040228|0.042378|0.041681|0.050713|0.051445|0.186595|0.306697|0.500000|
|1.884281|3.649277|2.360798|2.507102|2.964371|3.369852|3.031327|2.553105|16.015076|3.828833|4.246723|2.629923|1.713480|1.600231|1.431520|1.410463|1.561924|4.189240|7.458614|6.566743|5.464019|8.844590|17.596086|9.010475|7.045974|5.845695|6.920126|9.480164|0.162602|4.714519|3.771931|6.900578|4.740926|7.504633|0.050826|0.054304|0.048046|0.063761|0.083276|0.087319|0.052870|0.048207|0.045773|0.044152|0.039246|0.037560|0.038101|0.036995|0.043158|0.043701|0.122867|0.136324|0.123386|0.500000|
|2.277160|4.487858|3.006762|3.246100|4.019896|4.763785|4.079908|3.287171|19.610669|4.642847|5.139130|3.127590|2.001678|1.833819|1.621843|1.603127|1.802116|6.176584|10.068069|9.944433|6.847566|8.775326|17.576351|8.783353|5.501023|4.819563|5.496143|9.371166|0.195364|4.494859|3.710349|6.455181|4.462846|6.269232|0.061023|0.065988|0.057054|0.080295|0.111145|0.115033|0.062135|0.056699|0.052452|0.050230|0.044447|0.042091|0.043294|0.041664|0.049508|0.050691|0.183330|0.159015|0.143305|0.303069|0.500000|
|2.007809|3.780775|2.428217|2.669487|3.119724|3.265950|2.844651|2.495648|15.295698|3.761867|3.868124|2.526785|1.677221|1.550636|1.405848|1.393876|1.535137|3.734189|6.003539|6.237538|4.687999|5.488181|8.908279|17.573115|8.818725|5.503698|4.836980|5.556780|0.107426|3.193628|2.669089|4.697475|3.021390|3.916107|0.054068|0.059461|0.050827|0.069840|0.091085|0.077349|0.049811|0.048098|0.044354|0.042102|0.038988|0.036642|0.038164|0.036362|0.041813|0.043482|0.134612|0.134413|0.103362|0.218758|0.215856|0.500000|
|2.168660|4.069639|2.668148|3.061237|3.759333|3.842455|3.134139|2.697516|15.909739|3.826672|3.984746|2.659690|1.749604|1.591606|1.444407|1.452565|1.618227|4.576504|6.953662|8.775826|6.783350|6.711159|8.748234|17.527044|8.823879|6.759896|5.665957|6.058632|0.119710|3.530722|2.848974|4.774560|2.975273|3.807408|0.059414|0.064014|0.054068|0.080260|0.116128|0.083119|0.052487|0.050042|0.044985|0.043260|0.039833|0.037499|0.039797|0.037938|0.044220|0.046322|0.202945|0.219479|0.137193|0.174458|0.209457|0.304814|0.500000|
|1.639411|3.076173|1.943362|2.102716|2.425089|2.570804|2.291162|2.016322|12.720788|3.083380|3.283225|2.159710|1.440010|1.348031|1.231155|1.223726|1.338552|3.023132|5.200168|4.914790|4.261171|5.585043|6.852975|8.874230|17.517464|8.847785|6.660908|5.683158|0.100490|3.498845|2.818487|5.005626|3.080989|4.075170|0.044767|0.047593|0.042051|0.055433|0.070882|0.063951|0.043319|0.040701|0.038301|0.037056|0.033923|0.032436|0.033373|0.032297|0.036899|0.037752|0.098848|0.124734|0.100250|0.209982|0.141176|0.215808|0.173742|0.500000|
|1.701530|3.142121|1.983015|2.197453|2.536984|2.585560|2.251225|2.005676|12.438262|3.024307|3.145803|2.131405|1.429576|1.326223|1.220143|1.223232|1.338798|2.973891|4.915134|5.011249|4.253585|4.783164|5.501119|8.816867|17.569361|8.844686|5.465259|4.769985|0.088584|3.032553|2.469808|4.248877|2.563008|3.221258|0.046818|0.049826|0.043395|0.058960|0.076476|0.061277|0.042473|0.040657|0.037494|0.036245|0.033711|0.032030|0.033575|0.032256|0.036747|0.038104|0.106338|0.136628|0.099177|0.143029|0.123092|0.210660|0.214423|0.303828|0.500000|
|1.554149|2.899366|1.831052|2.003905|2.328061|2.443071|2.146281|1.885678|11.818748|2.812436|3.049991|2.055460|1.368552|1.274684|1.171130|1.178578|1.293737|2.922876|5.093860|4.814238|4.602863|5.466739|4.892091|5.507169|8.822432|17.571516|8.914445|5.566377|0.097308|3.873734|2.977757|4.996428|2.857234|3.598331|0.043199|0.044584|0.039815|0.053248|0.069506|0.059679|0.041611|0.038357|0.035773|0.035261|0.032049|0.030933|0.032113|0.031339|0.035972|0.036691|0.094793|0.145056|0.116075|0.131856|0.107000|0.123430|0.138488|0.216483|0.210073|0.500000|
|1.770778|3.298225|2.115067|2.379008|2.843621|2.935744|2.476582|2.152259|13.097951|3.095794|3.339372|2.272376|1.503018|1.380686|1.265802|1.283260|1.421827|3.579618|5.958887|6.373955|6.473809|6.523826|5.559229|6.707111|8.854349|17.540390|8.789657|5.961112|0.108915|4.001161|3.035662|4.911106|2.841959|3.567273|0.049537|0.050997|0.044805|0.063271|0.087732|0.067455|0.045748|0.042283|0.038592|0.038030|0.034621|0.033215|0.035037|0.033992|0.039432|0.040652|0.128327|0.245299|0.153163|0.132208|0.123306|0.138324|0.195276|0.173975|0.217612|0.305713|0.500000|
|1.692894|3.225030|2.074679|2.260089|2.702299|2.972719|2.584265|2.191101|13.590865|3.144543|3.580967|2.361247|1.540120|1.425712|1.294610|1.307090|1.454917|3.830714|7.071548|6.251598|7.028530|8.753436|5.499691|4.863131|5.487432|8.878848|17.575618|9.188494|0.148519|7.253259|4.617275|7.063762|3.849257|4.941602|0.047262|0.047808|0.043126|0.058661|0.079621|0.073285|0.048390|0.042652|0.039777|0.039811|0.035067|0.034164|0.035282|0.034807|0.040894|0.041167|0.111854|0.192738|0.199544|0.140433|0.122830|0.106957|0.127770|0.137829|0.123718|0.214581|0.217986|0.500000|
|1.630857|3.117531|1.991570|2.131211|2.505636|2.784333|2.490636|2.124587|13.436891|3.155067|3.569930|2.298824|1.506119|1.409467|1.276183|1.273163|1.406589|3.503904|6.519592|5.536380|5.499399|8.858730|6.793395|5.607344|6.669397|8.879395|17.536811|9.703518|0.145592|6.382973|4.411564|7.579079|4.402216|6.308032|0.044918|0.046337|0.041808|0.055135|0.072217|0.071667|0.046950|0.041857|0.039728|0.039297|0.034725|0.033746|0.034355|0.033808|0.039350|0.039496|0.101151|0.144894|0.139992|0.203141|0.139970|0.125573|0.130348|0.193425|0.137853|0.220957|0.174066|0.303486|0.500000|
|1.638491|3.181123|2.037804|2.139074|2.511158|2.892371|2.655955|2.228931|14.275549|3.257912|3.900878|2.473765|1.597033|1.496985|1.345194|1.345839|1.499283|3.716511|7.673268|5.326211|5.107520|6.635313|4.630773|3.659095|3.745209|4.608730|7.232560|12.319480|0.182024|17.668096|8.900202|12.837002|5.987730|7.128945|0.045395|0.045655|0.042123|0.054589|0.070644|0.078968|0.051539|0.043638|0.041854|0.042349|0.036168|0.035717|0.035936|0.035964|0.042584|0.041852|0.092409|0.121845|0.155364|0.129672|0.112953|0.087098|0.093959|0.103456|0.087024|0.119717|0.114266|0.230481|0.217531|0.500000|
|1.838855|3.592864|2.343666|2.498931|3.019541|3.537532|3.137225|2.566147|15.920094|3.553997|4.324502|2.776433|1.766369|1.627427|1.456967|1.474803|1.667505|4.810797|10.286967|6.812654|6.830850|6.969438|4.523854|3.632875|3.520981|4.355513|6.345657|12.246794|0.223881|17.673662|8.854534|10.199873|5.036733|5.645380|0.051474|0.050873|0.046774|0.063162|0.085524|0.092323|0.058008|0.048098|0.045062|0.046050|0.038964|0.038448|0.039319|0.039368|0.047576|0.046917|0.112245|0.151328|0.256904|0.115076|0.116069|0.085331|0.099182|0.091761|0.083669|0.108013|0.118193|0.215536|0.155235|0.300381|0.500000|
|1.628299|3.201593|2.034434|2.075741|2.381642|2.786009|2.691388|2.273496|14.998849|3.340475|4.219060|2.654943|1.696250|1.601061|1.429496|1.431679|1.603181|3.419747|7.518765|4.425944|3.733211|4.055403|3.218374|2.641328|2.583979|2.956133|3.860392|7.606472|0.147430|8.929395|17.635718|16.895677|5.908854|5.021021|0.045256|0.044526|0.042184|0.052585|0.065111|0.082565|0.056699|0.045468|0.044377|0.046103|0.037947|0.038204|0.037775|0.038572|0.046347|0.044329|0.077378|0.089252|0.119128|0.088756|0.086267|0.065855|0.070527|0.071002|0.063156|0.077789|0.078184|0.118330|0.109086|0.216262|0.212975|0.500000|
|1.894619|3.809825|2.474247|2.498065|2.918723|3.608114|3.543572|2.861394|18.623284|4.040328|5.387067|3.222153|2.002853|1.869117|1.638302|1.637087|1.863781|4.596576|11.393615|5.485208|4.361757|4.578901|3.665446|2.891881|2.680943|2.970845|3.858338|9.404316|0.216347|8.818779|17.525859|16.519021|7.354728|5.885039|0.052358|0.051555|0.048690|0.061771|0.077720|0.113483|0.069131|0.053468|0.051862|0.053896|0.043309|0.043433|0.042936|0.043746|0.053944|0.051407|0.092551|0.098693|0.138456|0.098181|0.103359|0.072277|0.078043|0.072615|0.065173|0.075335|0.079474|0.112188|0.105093|0.173768|0.213406|0.300755|0.500000|
|1.670065|3.324845|2.099452|2.078103|2.337742|2.782675|2.832106|2.408912|16.586662|3.833144|4.808896|2.765600|1.776942|1.717087|1.508814|1.461127|1.613571|3.280520|6.938597|4.199488|3.262778|4.026375|3.886160|2.986150|2.781752|2.830860|3.539222|7.611588|0.145901|5.054005|5.906500|16.898882|17.635591|8.926446|0.044986|0.046379|0.043604|0.052116|0.062098|0.090129|0.057941|0.048283|0.049192|0.048991|0.040593|0.040301|0.038569|0.038794|0.045719|0.043903|0.075615|0.078239|0.089520|0.120591|0.109241|0.078809|0.074999|0.081140|0.066808|0.073165|0.071117|0.092242|0.108891|0.134074|0.110468|0.132212|0.148485|0.500000|
|1.932029|3.929720|2.540989|2.496873|2.864756|3.595802|3.730595|3.019110|20.413633|4.545835|6.119271|3.339425|2.081325|1.977823|1.708762|1.663330|1.873465|4.381263|10.197652|5.208439|3.883890|4.535196|4.198953|3.138729|2.800662|2.885429|3.645493|9.358032|0.212151|5.876312|7.350979|16.558131|17.509826|8.841016|0.052062|0.053201|0.049947|0.061231|0.074472|0.125301|0.070486|0.056150|0.056339|0.056635|0.045612|0.045256|0.043625|0.043944|0.053354|0.050997|0.090477|0.089075|0.108342|0.120013|0.125140|0.081489|0.081349|0.078417|0.067348|0.072562|0.074613|0.096398|0.104693|0.136252|0.131184|0.148631|0.220707|0.301101|0.500000|
|1.922187|3.824524|2.483211|2.534171|2.966429|3.592898|3.445605|2.822469|18.255797|4.264812|5.094448|2.949250|1.884556|1.775762|1.560681|1.522900|1.697280|4.513618|9.082923|6.106767|4.750792|6.773194|7.590220|4.782986|4.058383|3.916357|5.037576|12.276179|0.223174|5.652590|5.051850|10.195593|8.918213|17.697221|0.051550|0.054366|0.049308|0.062964|0.079584|0.106298|0.060199|0.052240|0.050991|0.049625|0.042396|0.041075|0.040622|0.039968|0.047353|0.046858|0.107878|0.109614|0.118308|0.254293|0.219605|0.123838|0.113553|0.117316|0.092346|0.094786|0.095758|0.118301|0.150841|0.144094|0.126211|0.110473|0.132841|0.213053|0.217977|0.500000|
|1.671945|3.268968|2.087980|2.152723|2.494691|2.908442|2.751423|2.316105|15.120723|3.529976|4.174425|2.535074|1.642051|1.556451|1.387717|1.363981|1.508400|3.629168|7.311350|5.122693|4.416600|6.616672|6.070713|4.294576|4.163795|4.347529|6.104998|12.310342|0.180824|7.044974|5.849530|12.485149|8.813737|17.628618|0.045423|0.047094|0.043159|0.054559|0.068662|0.083193|0.052232|0.045266|0.044286|0.043756|0.037615|0.036808|0.036446|0.036149|0.042373|0.041748|0.091312|0.105742|0.115993|0.209016|0.147601|0.107218|0.101556|0.125145|0.093669|0.109998|0.101747|0.145271|0.215527|0.212627|0.143561|0.130963|0.134650|0.215968|0.173258|0.300026|0.500000|
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