Version2.4
2021-06-07T13:11:57Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
14-Jan-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCOc1cc(ccc1OCC=C)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3ccc(cc3)OCC=C C40053614
RHF
6-31G(d)
(6D,7F)
CCOc1cc(ccc1OCC=C)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3ccc(cc3)OCC=C
C01[X(C28H30N1O7)]
192
C1
600
C=CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(c(c1)OCC)OCC=C)CCCO
C=CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(c(c1)OCC)OCC=C)CCCO
CCOc1cc(ccc1OCC=C)[C@H]2N(CCCO)C(=O)C(=C2C(=O)c3ccc(OCC=C)cc3)[O-]
InChIKey=UWFRAVQCABMALV-RUZDIDTESA-M
InChI=1S/C28H31NO7/c1-4-16-35-21-11-8-19(9-12-21)26(31)24-25(29(14-7-15-30)28(33)27(24)32)20-10-13-22(36-17-5-2)23(18-20)34-6-3/h4-5,8-13,18,25,30,32H,1-2,6-7,14-17H2,3H3/p-1/t25-/m1/s1
InChI=1/C28H31NO7/c1-4-16-35-21-11-8-19(9-12-21)26(31)24-25(29(14-7-15-30)28(33)27(24)32)20-10-13-22(36-17-5-2)23(18-20)34-6-3/h4-5,8-13,18,25,30,32H,1-2,6-7,14-17H2,3H3/p-1/t25-/m1/s1/fC28H30NO7/h32h/q-1
CCOc1cc(ccc1OCC=C)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3ccc(cc3)OCC=C
C01[X(C28H30N1O7)]
192
C01
600
C=CCOc1ccc(cc1)C(=O)C1=C([O-])C(=O)N([C@@H]1c1ccc(c(c1)OCC)OCC=C)CCCO
C=CCO[C]1[CH][CH][C]([CH][CH]1)[C]([C]1[C](=O)C(=O)N([C@@H]1[C]1[CH][CH][C]([C]([CH]1)OCC)OCC=C)CCCO)=O
CCO[C]1[CH][C]([CH][CH][C]1OCC=C)[C@@H]2[C](C(=O)[C]3[CH][CH][C]([CH][CH]3)OCC=C)C(=O)C(=O)N2CCCO
InChIKey=OWQUVZNDBCQDRI-RUZDIDTESA-N
InChI=1S/C28H30NO7/c1-4-16-35-21-11-8-19(9-12-21)26(31)24-25(29(14-7-15-30)28(33)27(24)32)20-10-13-22(36-17-5-2)23(18-20)34-6-3/h4-5,8-13,18,25,30H,1-2,6-7,14-17H2,3H3/t25-/m1/s1
InChI=1/C28H30NO7/c1-4-16-35-21-11-8-19(9-12-21)26(31)24-25(29(14-7-15-30)28(33)27(24)32)20-10-13-22(36-17-5-2)23(18-20)34-6-3/h4-5,8-13,18,25,30H,1-2,6-7,14-17H2,3H3/t25-/m1/s1
3846.0874506266
-1656.2073327
1-A
20597.9980
131
469
600
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10.03983
-12.3625 -8.2857 12.7995
19.6294
|XX|YY|ZZ|XY|XZ|YZ|
-279.6706 -237.4347 -248.5074 -41.6399 31.3796 31.5754
|XX|YY|ZZ|XY|XZ|YZ|
-24.4664 17.7696 6.6968 -41.6399 31.3796 31.5754
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-299.3400 -58.4980 234.3815 -59.0311 -134.1409 174.8376 -59.6864 -134.2031 20.0253 44.5291
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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492.20223
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
9.5900 14.5192 15.9014 18.1512 26.3402 35.7983 41.0860 45.6320 50.7572 57.4449 72.0848 74.3414 78.0346 82.9658 95.3892 96.9690 106.9081 115.8373 117.5693 120.0019 125.4113 132.0394 150.4563 172.6491 186.2059 209.8881 219.7499 241.7404 259.9928 261.2137 275.4315 286.9515 289.7615 299.2940 325.2536 337.2358 342.2703 342.3529 373.7853 378.8537 400.3154 413.8738 423.3712 461.0336 472.1052 480.0697 498.7972 520.8172 527.6258 535.2069 584.0208 601.3450 608.8242 640.5630 650.9626 667.3265 673.6000 685.0758 697.9339 710.1382 725.3359 776.4696 795.5192 806.7095 818.0210 848.2171 854.3367 861.1753 881.4265 897.1327 902.8692 911.4706 914.1388 923.7094 929.7879 950.2425 955.9738 986.7740 999.5216 1019.4527 1019.5435 1054.6805 1063.1363 1069.4087 1070.3180 1072.5214 1083.1228 1097.2533 1098.8167 1099.5705 1101.1034 1114.0626 1123.5709 1149.1983 1149.4371 1154.9608 1166.0747 1186.9256 1194.5001 1195.7968 1199.2637 1222.9150 1233.7201 1253.6193 1277.5959 1280.9225 1283.0924 1285.8163 1296.1817 1300.4450 1302.5409 1310.9832 1322.8986 1344.8857 1353.1503 1373.5201 1375.7253 1395.1250 1395.8931 1401.2980 1403.8544 1428.8330 1431.4197 1432.4726 1437.6247 1441.3943 1444.8169 1447.9512 1449.1992 1481.0611 1495.3084 1534.3518 1537.4467 1538.4319 1544.0542 1561.6104 1566.4738 1586.3281 1595.8257 1605.6432 1607.2005 1607.8536 1614.0905 1628.5791 1637.7241 1645.7142 1648.3992 1668.2098 1668.9532 1682.2613 1682.8869 1688.6312 1705.1539 1770.0502 1791.8478 1806.7883 1813.7371 1815.7452 1885.0259 1885.2213 1941.2272 1960.2062 3162.2537 3175.2445 3181.5621 3188.5633 3189.6185 3193.8615 3209.9248 3220.8271 3222.0391 3231.5931 3232.9721 3246.5416 3266.3451 3272.2373 3289.1519 3290.6924 3324.8724 3325.3797 3353.1035 3354.3633 3371.3854 3373.9992 3381.6324 3392.6047 3395.6496 3398.3036 3399.7529 3403.6793 3404.8002 4114.4713
4.7529 4.4348 5.1586 5.5229 4.9818 5.5153 4.9011 3.6301 6.1703 5.1344 2.4874 2.5782 4.0348 3.1883 2.4930 7.2782 1.9481 3.4031 3.4275 3.5446 3.0866 3.1488 4.6073 4.9425 5.0116 4.4284 5.0433 4.1562 4.6874 3.1541 1.9163 2.3005 1.2465 6.1391 3.5930 3.4048 5.1100 4.5735 4.5694 8.9178 4.1570 4.4715 4.4148 3.9649 3.8829 2.7952 4.2726 3.2310 3.0473 5.6803 5.4509 3.5408 4.5730 4.9362 6.1048 2.8757 3.2597 4.8953 5.4393 2.0473 2.8643 3.4517 4.4810 2.5777 1.5844 5.1464 4.7707 3.7136 5.2835 4.3945 1.1599 4.4470 6.2929 1.3272 1.5325 1.4802 1.8477 2.2766 1.5826 1.5114 1.5004 2.9958 1.4320 2.8902 1.3316 1.4254 1.6137 1.5032 1.4659 2.3562 1.5260 2.5406 3.3731 1.3053 1.3073 3.2238 3.1644 3.9970 2.1594 3.2446 4.0871 3.6347 2.7687 2.5501 2.0174 1.9232 1.8707 2.3112 1.2333 1.6199 2.5566 2.5964 1.5752 1.8407 2.5032 2.5466 3.9180 1.1432 1.1137 1.8031 3.2958 1.5067 1.2862 1.3475 1.2117 1.0960 2.5636 1.3536 1.3225 1.6830 1.6102 2.4754 1.3856 1.2951 1.2342 1.4380 2.7210 1.4317 2.5416 2.0851 1.2767 1.6183 1.4377 1.0422 1.1607 1.0562 1.1306 1.1630 1.1242 1.0930 1.1327 2.3250 2.6307 6.6898 6.6088 12.1274 5.8973 5.5562 4.3840 4.3795 12.7753 11.9781 1.0591 1.0831 1.0613 1.0589 1.1042 1.0606 1.0398 1.0640 1.0677 1.1023 1.1052 1.1023 1.0983 1.1011 1.1036 1.1047 1.0604 1.0605 1.0955 1.0955 1.0887 1.0901 1.0887 1.0939 1.0903 1.0949 1.0946 1.1157 1.1157 1.0668
0.0003 0.0006 0.0008 0.0011 0.0020 0.0042 0.0049 0.0045 0.0094 0.0100 0.0076 0.0084 0.0145 0.0129 0.0134 0.0403 0.0131 0.0269 0.0279 0.0301 0.0286 0.0323 0.0614 0.0868 0.1024 0.1149 0.1435 0.1431 0.1867 0.1268 0.0857 0.1116 0.0617 0.3240 0.2240 0.2281 0.3527 0.3158 0.3761 0.7541 0.3925 0.4513 0.4662 0.4965 0.5099 0.3796 0.6263 0.5164 0.4998 0.9587 1.0954 0.7544 0.9987 1.1934 1.5242 0.7545 0.8714 1.3536 1.5611 0.6083 0.8879 1.2261 1.6708 0.9884 0.6247 2.1816 2.0516 1.6227 2.4185 2.0839 0.5571 2.1767 3.0983 0.6672 0.7806 0.7875 0.9949 1.3061 0.9315 0.9255 0.9189 1.9634 0.9536 1.9474 0.8987 0.9660 1.1154 1.0663 1.0428 1.6785 1.0901 1.8578 2.5089 1.0157 1.0176 2.5337 2.5351 3.3177 1.8154 2.7336 3.4633 3.2027 2.4829 2.3612 1.9401 1.8592 1.8146 2.2514 1.2208 1.6141 2.5556 2.6291 1.6241 1.9616 2.7004 2.8306 4.3690 1.3110 1.2785 2.0861 3.8270 1.8123 1.5527 1.6292 1.4754 1.3416 3.1530 1.6720 1.6364 2.1751 2.1213 3.4336 1.9297 1.8060 1.7336 2.0662 3.9339 2.1227 3.8135 3.1671 1.9431 2.4649 2.2068 1.6286 1.8342 1.6854 1.8100 1.9068 1.8449 1.8225 1.8901 3.9061 4.5065 12.3490 12.5019 23.3256 11.4302 10.7930 9.1782 9.1707 28.3645 27.1169 6.2401 6.4341 6.3295 6.3433 6.6190 6.3743 6.3125 6.5029 6.5308 6.7825 6.8059 6.8456 6.9038 6.9462 7.0344 7.0482 6.9066 6.9095 7.2567 7.2625 7.2911 7.3114 7.3349 7.4183 7.4069 7.4501 7.4539 7.6153 7.6205 10.6408
0.4034 0.2894 0.8694 0.7010 0.4445 0.0981 0.0053 4.8692 2.6146 4.3685 4.4466 4.3181 1.3431 0.2348 1.2416 0.3580 2.6744 0.8399 2.7562 1.4247 1.1978 1.2155 2.3449 1.7483 0.4696 3.3022 1.2400 4.5795 1.3448 3.1918 2.1569 12.2072 107.0047 6.4709 1.5801 4.8751 0.8920 2.7200 0.6208 6.5326 1.9207 1.6033 4.1912 4.1152 8.1299 1.7028 13.6707 0.7846 2.4493 8.8068 28.4653 4.6957 24.5405 12.1036 9.7514 21.7730 11.9939 8.4311 11.3645 6.2182 23.0943 0.3156 7.7270 2.9570 0.5976 38.1108 68.4088 7.7540 4.4075 32.5725 5.3073 30.9957 41.6300 3.8385 18.1834 6.3449 26.8205 1.5912 21.2858 3.8015 3.0457 6.9728 0.3526 57.7338 42.4084 46.1918 9.7532 4.4575 8.9138 2.3685 11.0064 2.2719 17.5956 6.4548 9.4371 11.4494 49.7435 107.0647 24.7947 22.0557 47.8400 19.9026 38.0932 23.6576 210.5588 17.2532 14.4798 16.7281 26.1262 6.7787 14.0960 40.3813 46.9797 109.3553 17.0425 332.1681 345.6078 11.9093 1.0910 14.4413 318.6870 115.4650 3.1138 17.6750 27.2757 4.1002 259.7602 29.6324 8.7549 69.6587 30.5276 766.1399 56.6297 51.5829 19.4061 8.3182 36.6844 118.0493 162.9205 353.0488 64.0384 40.7200 22.1831 2.3254 20.1000 2.5570 4.5099 12.9565 17.8682 7.0117 14.8856 48.2180 214.6813 8.2449 21.3733 456.9087 21.8950 124.0204 3.2337 3.4840 725.0795 647.3310 61.0558 58.3168 38.1287 29.9143 63.4195 36.6445 37.2749 17.8798 62.3709 36.2926 46.8541 14.7223 15.9934 51.4473 53.3082 48.6594 19.6506 18.4499 7.4078 6.4683 24.5985 4.8729 16.7599 25.0978 16.2476 8.3793 12.2594 30.2032 31.6144 31.5372
2.0149 0.5295 1.6593 0.6823 0.4380 3.5780 2.2414 2.5874 2.1307 1.6840 2.4007 2.9821 4.4162 3.1168 1.2706 1.0019 0.5634 0.8515 3.9192 3.9059 3.6699 0.4596 2.5602 0.6131 1.6934 2.0116 0.7202 0.9389 2.9142 3.9632 0.2433 1.0002 4.3811 2.6576 1.5230 1.9781 2.2010 4.4255 4.9894 2.1110 1.2519 1.9796 2.0758 1.7809 1.9720 1.9609 0.5661 0.4782 1.3261 2.2444 0.3018 0.8987 1.5868 1.5476 1.4518 3.0522 11.6652 1.9025 6.2022 8.5005 7.3359 0.5581 2.9185 0.4857 1.4570 7.3729 4.4933 3.7929 2.1333 20.2402 3.5625 20.4110 2.8204 2.0944 3.4989 2.7518 1.3311 6.1549 2.4004 6.3716 6.2823 3.1020 2.8319 3.7087 1.6457 0.9838 1.8947 5.4057 4.0264 3.4986 1.4037 1.5851 8.1357 7.0178 5.3648 1.1811 5.1411 10.5961 2.6885 5.6026 6.3992 13.5810 2.0165 4.6382 2.2457 1.8106 2.3732 1.8972 5.7702 2.1434 1.3136 19.0609 2.8885 3.6365 15.0284 57.5773 0.6941 13.6573 16.5307 0.4416 13.5321 14.3888 24.1277 20.6046 7.6082 20.9004 12.6130 0.8460 1.6159 14.0328 5.3076 19.3108 8.8657 7.6851 0.8601 2.4363 7.3787 3.2466 0.6276 12.7433 20.0142 15.0409 3.9492 18.4388 23.1872 17.7186 5.2452 5.6839 6.2418 6.9172 6.2807 1.0344 7.2958 5.8770 8.1645 70.9724 69.7325 81.3297 44.2211 41.2585 64.6553 46.8042 61.5633 25.6251 71.6925 80.5691 74.5847 32.8505 133.7167 128.2712 9.4839 28.8398 28.8852 83.1053 53.3711 61.8621 17.5215 32.3560 77.0071 73.6773 100.7431 88.5478 12.0100 96.8932 34.8425 71.6110 23.7091 111.8887 119.2642 91.6126 99.9240 163.8706
0.7349 0.6914 0.7482 0.7099 0.7401 0.7500 0.7422 0.7213 0.7104 0.7487 0.7499 0.7458 0.7473 0.7496 0.7368 0.7174 0.7438 0.7487 0.7489 0.7109 0.7309 0.7494 0.7499 0.3460 0.7458 0.2897 0.2702 0.7489 0.1555 0.1197 0.6959 0.6057 0.6360 0.6797 0.2059 0.1127 0.7466 0.7234 0.7026 0.2175 0.7498 0.5431 0.4921 0.7462 0.7301 0.5323 0.6824 0.7222 0.6262 0.6701 0.3263 0.5925 0.3047 0.5086 0.5672 0.5314 0.6843 0.7391 0.7227 0.6690 0.3284 0.7491 0.1652 0.7299 0.7174 0.3916 0.6575 0.6757 0.6096 0.0763 0.0548 0.0940 0.3096 0.5040 0.1703 0.2190 0.2887 0.6100 0.5762 0.3425 0.2282 0.2825 0.5845 0.6595 0.6294 0.6318 0.7490 0.1594 0.2138 0.4692 0.2548 0.4290 0.1251 0.3995 0.5064 0.6166 0.4418 0.6321 0.2562 0.6109 0.7125 0.3753 0.4913 0.1555 0.1132 0.3543 0.3640 0.3780 0.2165 0.2904 0.7483 0.0366 0.7465 0.6045 0.1884 0.2757 0.6241 0.7442 0.7161 0.7271 0.4674 0.2290 0.4255 0.4406 0.7390 0.6769 0.1392 0.2597 0.3887 0.6430 0.2885 0.3699 0.7497 0.5418 0.2159 0.6453 0.2798 0.6630 0.6692 0.7368 0.7013 0.1026 0.7441 0.7452 0.5013 0.7414 0.6745 0.6779 0.5764 0.7497 0.6544 0.7427 0.2244 0.5574 0.6400 0.6941 0.4197 0.4733 0.2297 0.2033 0.2746 0.3102 0.1061 0.3090 0.0920 0.0924 0.5782 0.3454 0.0110 0.0675 0.7115 0.6482 0.7232 0.5942 0.7488 0.7493 0.2982 0.7443 0.1420 0.1549 0.2879 0.2893 0.7496 0.5300 0.7447 0.1389 0.2414 0.1645 0.1471 0.5687 0.5147 0.3196
0.8472 0.8176 0.8560 0.8303 0.8506 0.8571 0.8520 0.8381 0.8307 0.8563 0.8571 0.8544 0.8554 0.8569 0.8485 0.8354 0.8531 0.8563 0.8565 0.8310 0.8445 0.8568 0.8571 0.5141 0.8544 0.4492 0.4254 0.8564 0.2692 0.2138 0.8207 0.7544 0.7775 0.8093 0.3415 0.2025 0.8549 0.8395 0.8253 0.3573 0.8570 0.7039 0.6596 0.8546 0.8440 0.6948 0.8112 0.8387 0.7701 0.8025 0.4921 0.7441 0.4671 0.6742 0.7239 0.6940 0.8126 0.8500 0.8390 0.8016 0.4944 0.8566 0.2836 0.8439 0.8354 0.5628 0.7934 0.8064 0.7574 0.1418 0.1038 0.1718 0.4728 0.6702 0.2910 0.3593 0.4480 0.7577 0.7311 0.5102 0.3716 0.4405 0.7378 0.7948 0.7726 0.7744 0.8565 0.2749 0.3523 0.6387 0.4061 0.6004 0.2223 0.5709 0.6723 0.7628 0.6128 0.7746 0.4079 0.7584 0.8321 0.5457 0.6589 0.2692 0.2034 0.5232 0.5338 0.5486 0.3559 0.4500 0.8561 0.0707 0.8548 0.7535 0.3171 0.4322 0.7686 0.8533 0.8346 0.8420 0.6371 0.3726 0.5970 0.6117 0.8499 0.8073 0.2443 0.4124 0.5598 0.7827 0.4478 0.5400 0.8570 0.7028 0.3551 0.7844 0.4372 0.7974 0.8018 0.8484 0.8244 0.1861 0.8533 0.8540 0.6678 0.8515 0.8056 0.8081 0.7313 0.8569 0.7911 0.8524 0.3665 0.7158 0.7805 0.8195 0.5913 0.6425 0.3736 0.3379 0.4309 0.4735 0.1919 0.4722 0.1685 0.1692 0.7327 0.5134 0.0218 0.1265 0.8314 0.7865 0.8394 0.7455 0.8564 0.8567 0.4594 0.8534 0.2487 0.2682 0.4471 0.4488 0.8569 0.6928 0.8537 0.2439 0.3890 0.2825 0.2565 0.7250 0.6796 0.4844
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
6 6 8 6 6 6 6 6 6 8 6 6 6 6 1 6 6 6 8 7 6 6 6 8 8 6 8 6 6 6 6 6 6 8 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
12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
19840.0114 23363.3486 30477.8704
0.99944 -0.03318 0.00490 0.03303 0.99907 0.02756 -0.00581 -0.02738 0.99961
1
0.00437 0.00371 0.00284
0.09096 0.07725 0.05921
13.80 20.89 22.88 26.12 37.90 51.51 59.11 65.65 73.03 82.65 103.71 106.96 112.27 119.37 137.24 139.52 153.82 166.66 169.16 172.66 180.44 189.98 216.47 248.40 267.91 301.98 316.17 347.81 374.07 375.83 396.28 412.86 416.90 430.62 467.97 485.21 492.45 492.57 537.79 545.09 575.96 595.47 609.14 663.32 679.25 690.71 717.66 749.34 759.14 770.04 840.28 865.20 875.96 921.63 936.59 960.13 969.16 985.67 1004.17 1021.73 1043.60 1117.17 1144.57 1160.67 1176.95 1220.40 1229.20 1239.04 1268.18 1290.77 1299.03 1311.40 1315.24 1329.01 1337.76 1367.19 1375.43 1419.75 1438.09 1466.77 1466.90 1517.45 1529.62 1538.64 1539.95 1543.12 1558.37 1578.70 1580.95 1582.04 1584.24 1602.89 1616.57 1653.44 1653.78 1661.73 1677.72 1707.72 1718.62 1720.48 1725.47 1759.50 1775.05 1803.68 1838.18 1842.96 1846.08 1850.00 1864.92 1871.05 1874.07 1886.21 1903.36 1934.99 1946.88 1976.19 1979.36 2007.27 2008.38 2016.16 2019.83 2055.77 2059.49 2061.01 2068.42 2073.84 2078.77 2083.28 2085.07 2130.92 2151.42 2207.59 2212.04 2213.46 2221.55 2246.81 2253.81 2282.37 2296.04 2310.16 2312.40 2313.34 2322.32 2343.16 2356.32 2367.82 2371.68 2400.18 2401.25 2420.40 2421.30 2429.56 2453.34 2546.71 2578.07 2599.57 2609.56 2612.45 2712.13 2712.41 2792.99 2820.30 4549.78 4568.47 4577.56 4587.63 4589.15 4595.25 4618.37 4634.05 4635.80 4649.54 4651.53 4671.05 4699.54 4708.02 4732.36 4734.57 4783.75 4784.48 4824.37 4826.18 4850.67 4854.43 4865.41 4881.20 4885.58 4889.40 4891.49 4897.14 4898.75 5919.81
0.573319
0.607790
0.608735
0.499428
-1655.634014
-1655.599542
-1655.598598
-1655.707904
3.666141D-04
MUNgauss
RevisionA2.1
retrievium
07-Jun-2021
DUDE CCOc1cc(ccc1OCC=C)[C@@H]2C(=C(C(=O)N2CCCO)[O-])C(=O)c3ccc(cc3)OCC=C C40053614
RHF
6-31G(d)
(6D,10F)
C1
492.202228
|X|Y|Z|
86.770500 97.027863 60.450726
79.840521
18
|36.858105|
|12.564324|36.858105|
|8.096452|13.590791|73.516695|
|5.240420|8.000665|24.995777|36.858105|
|4.401626|6.701040|13.992105|13.775496|36.858105|
|3.337950|4.504693|9.183071|7.854124|13.672385|36.858105|
|2.989578|3.805655|8.207741|6.870179|8.006680|13.800721|36.858105|
|3.212549|3.998795|9.394882|7.951497|6.931889|7.913204|13.717063|36.858105|
|4.101126|5.261291|14.483301|13.627173|7.932930|6.794306|7.904451|13.781965|36.858105|
|4.150191|4.792908|13.028711|8.136875|5.274341|4.578981|5.173842|7.846429|14.022272|73.516695|
|3.229104|3.548892|8.480295|5.246765|3.987999|3.780232|4.515480|6.729168|8.012488|24.247640|36.858105|
|3.129365|3.216546|7.316424|4.086052|3.202979|2.975369|3.350967|4.425973|5.251615|14.478171|12.698277|36.858105|
|2.713148|2.733621|5.902799|3.293150|2.700670|2.557652|2.866524|3.618785|4.038369|9.755620|7.635800|14.460482|36.858105|
|2.836739|3.663608|6.825495|4.979141|7.495721|12.431082|7.498847|4.985702|4.393271|5.949705|2.909827|2.402634|2.125459|36.858105|
|3.022221|3.961355|6.973083|4.836758|7.451277|8.995669|5.619849|4.210534|4.005286|5.579410|2.688980|2.273510|2.014172|17.515138|0.500000|
|2.465774|3.052725|5.628804|3.927685|5.182299|7.394275|6.064029|4.273819|3.679496|5.205576|2.636532|2.201228|1.995126|12.521216|0.241264|36.858105|
|2.116712|2.541006|4.723218|3.212837|3.973143|5.399705|5.054366|3.713370|3.136268|4.579687|2.397445|2.021218|1.849021|7.907852|0.167064|13.478167|36.858105|
|2.124203|2.554714|4.788170|3.259888|4.046735|5.493866|5.094350|3.745461|3.172673|4.624430|2.419003|2.040270|1.844175|8.077193|0.172527|8.090655|12.360312|36.858105|
|1.908209|2.245494|4.203884|2.789038|3.313254|4.206553|4.090758|3.213847|2.757808|4.138676|2.206803|1.888623|1.718897|5.429940|0.127890|5.410490|7.719390|15.850038|73.516695|
|2.465798|3.060645|5.766926|4.045098|5.380160|7.742313|6.259047|4.391704|3.781461|5.321618|2.695341|2.247790|1.994300|13.068646|0.255123|8.188937|8.161759|14.070378|14.936178|53.358707|
|2.481656|3.048614|5.753527|3.913950|4.957457|6.120633|5.175373|4.029594|3.630842|5.234068|2.649386|2.240792|1.969094|7.461655|0.189339|5.113341|5.113686|7.789871|12.013614|18.019760|36.858105|
|2.394233|2.890313|5.191363|3.333222|4.142348|4.575073|3.798397|3.149913|2.994008|4.478238|2.261379|1.972108|1.751196|5.686710|0.170854|4.247875|4.202757|5.737637|9.542966|10.438744|12.438572|36.858105|
|2.290322|2.684520|4.829674|2.989695|3.485373|3.636915|3.183827|2.796687|2.722732|4.206700|2.145348|1.906611|1.691711|4.046930|0.119194|3.205744|3.192807|4.105495|7.285536|6.793890|7.544103|12.550893|36.858105|
|2.158908|2.476993|4.324455|2.596651|2.985206|3.029626|2.651576|2.369829|2.346343|3.696423|1.889101|1.708829|1.532248|3.391012|0.103063|2.809163|2.783554|3.393214|6.042077|5.331054|5.083072|8.001812|13.526483|73.516695|
|1.884803|2.210679|4.093602|2.715132|3.210206|4.095792|4.039077|3.166304|2.699878|4.061741|2.170652|1.855568|1.722534|5.282277|0.122296|7.885284|15.758837|7.968542|11.722933|7.492847|3.982877|3.437140|2.740595|4.349968|73.516695|
|2.494895|3.051249|5.521350|3.743241|4.696638|5.867646|5.058743|3.915577|3.498983|5.072131|2.567086|2.168553|1.992795|7.289105|0.176501|13.324852|7.554140|5.080150|6.942361|6.981720|3.761322|3.318551|2.647044|4.260028|10.962127|36.858105|
|2.223575|2.633283|4.790482|3.164347|3.720950|4.466363|4.225434|3.454665|3.071517|4.604257|2.394561|2.045473|1.912674|5.111490|0.126118|8.074106|6.396254|4.299385|6.220721|5.555401|3.136155|2.797520|2.300126|3.742233|10.980761|15.695032|73.516695|
|2.908498|3.624391|6.253650|4.110260|5.193735|5.602029|4.515943|3.742037|3.607026|5.273852|2.585945|2.216383|2.029945|6.234332|0.176999|7.513425|4.938863|3.942449|5.633629|5.853495|3.417418|3.147595|2.564445|4.206396|7.434657|12.509448|14.597509|36.858105|
|3.071955|3.736655|6.472281|4.121535|4.733379|4.750187|4.141773|3.704916|3.689675|5.553542|2.718815|2.349008|2.174228|4.617071|0.128029|5.179648|3.828370|3.178378|4.715336|4.676405|2.869553|2.636562|2.233428|3.682180|6.057889|7.557321|11.754547|13.650606|36.858105|
|3.411439|4.031292|6.578229|3.894350|4.258887|3.932874|3.429757|3.222869|3.388246|5.305854|2.570159|2.286311|2.125864|3.757566|0.109181|3.915089|3.063722|2.673628|4.068925|3.974093|2.551003|2.411348|2.091653|3.506841|4.916345|5.013980|8.063599|7.881078|13.836254|36.858105|
|3.574228|4.215293|6.416624|3.668254|4.119745|3.685579|3.101824|2.888267|3.078172|4.843774|2.333567|2.105059|1.945500|3.664091|0.112865|3.663869|2.901869|2.603375|3.987707|3.920767|2.569120|2.513189|2.184351|3.727743|4.626433|4.408224|6.876548|6.801287|7.939152|13.674260|36.858105|
|3.320734|4.047575|6.183953|3.645051|4.389632|4.021836|3.235185|2.894053|3.018067|4.640288|2.241473|2.003219|1.836325|4.308862|0.141512|4.249847|3.294489|2.965018|4.483392|4.519912|2.927522|2.932790|2.482803|4.263470|5.146466|4.967869|7.324492|7.855375|6.887198|7.940106|13.778757|36.858105|
|3.012637|3.763741|6.124557|3.853283|4.954124|4.952135|3.838886|3.247771|3.243991|4.825975|2.348047|2.052337|1.873371|5.827020|0.193723|6.090433|4.330613|3.720034|5.413524|5.675409|3.453910|3.375613|2.735008|4.593553|6.527000|7.474971|9.815712|13.793596|8.015349|6.913849|7.946609|13.664772|36.858105|
|3.675121|4.014909|5.936066|3.217847|3.429188|3.023528|2.621963|2.518362|2.734317|4.463082|2.165251|2.003958|1.868284|2.957561|0.090304|2.911509|2.407032|2.211357|3.461600|3.307730|2.233580|2.214072|1.977485|3.420574|3.901987|3.355131|5.430079|4.580842|5.283886|8.163761|14.002027|7.846445|5.183261|73.516695|
|3.429544|3.635645|5.290735|2.832506|3.037684|2.690816|2.328061|2.227444|2.409463|3.962420|1.938310|1.813369|1.690720|2.696039|0.083824|2.616732|2.212916|2.072973|3.284807|3.096942|2.132593|2.172189|1.963489|3.465621|3.601824|2.908487|4.708536|3.771971|3.986439|5.253435|7.992547|6.716931|4.505811|24.217509|36.858105|
|3.200705|3.174682|4.700704|2.466036|2.552558|2.275365|2.024054|1.976516|2.147638|3.627234|1.797060|1.714889|1.617108|2.245577|0.068268|2.186939|1.894033|1.788443|2.874622|2.644513|1.845294|1.874442|1.728896|3.063699|3.124104|2.404349|3.986919|2.972646|3.206040|4.093057|5.243964|4.421151|3.347303|14.458971|12.700261|36.858105|
|3.215710|3.060477|4.502460|2.318516|2.368493|2.098870|1.877252|1.849018|2.023059|3.459151|1.717794|1.659101|1.563699|2.060736|0.062627|1.977009|1.734310|1.664624|2.699371|2.468495|1.752611|1.795120|1.683403|3.007636|2.861508|2.124306|3.518000|2.555306|2.702310|3.298283|4.037098|3.616886|2.862803|9.768486|7.636696|14.460535|36.858105|
|17.577320|8.866188|12.962444|4.940090|4.035721|3.157520|2.913134|3.200180|4.101139|7.715963|3.399985|3.366258|2.957220|2.666234|0.077354|2.375714|2.044579|2.023477|3.235771|3.149166|2.292532|2.183179|2.077091|3.471499|3.265575|2.446367|3.933885|2.847121|3.110028|3.494964|3.525134|3.153361|2.869478|6.526862|3.315670|3.170295|3.143310|0.500000|
|17.565024|8.856925|12.987255|4.837643|4.010679|3.114349|2.844010|3.096269|3.949013|7.349610|3.259178|3.238699|2.773168|2.651063|0.077747|2.289914|2.001110|2.041027|3.295849|3.222609|2.436772|2.354300|2.305039|3.856929|3.177251|2.274950|3.624805|2.577197|2.674071|2.886026|2.996955|2.858475|2.658307|5.422167|2.909063|2.752417|2.810924|0.301007|0.500000|
|17.540174|8.861440|10.258189|4.243345|3.843945|3.007391|2.666227|2.785698|3.396566|5.996705|2.733380|2.660467|2.362869|2.658251|0.080014|2.339365|2.015536|2.015471|3.231802|3.157465|2.332080|2.303061|2.207608|3.773148|3.208786|2.384282|3.791713|2.810171|2.951583|3.360891|3.678037|3.415469|2.992910|7.035503|3.851871|3.661168|3.799053|0.300236|0.300095|0.500000|
|8.838898|17.557838|16.543751|7.278870|6.856713|4.691577|3.870088|3.934316|4.939355|7.749380|3.320921|2.975154|2.589118|3.893229|0.118360|3.323474|2.694288|2.633454|4.063847|4.255976|3.001268|2.848766|2.576156|4.254571|4.162471|3.443640|5.233571|4.330657|4.597913|5.197794|5.516053|5.066029|4.525097|9.087291|4.375116|3.660809|3.395551|0.212114|0.173280|0.212074|0.500000|
|8.863353|17.523517|16.515986|6.931535|6.712744|4.542387|3.703403|3.735870|4.664608|7.357771|3.182165|2.880626|2.459212|3.840906|0.119668|3.096870|2.594521|2.669361|4.180262|4.436267|3.343704|3.261381|3.052755|5.030165|3.980695|3.006866|4.561726|3.523443|3.454781|3.648437|3.966709|4.061671|3.811434|6.657481|3.556315|3.062135|2.994219|0.173582|0.212173|0.213096|0.301272|0.500000|
|4.697986|7.476236|12.626389|8.951294|17.752639|8.954745|5.690406|4.985333|5.646185|7.580449|3.330189|2.805979|2.409777|7.022936|0.232576|4.906003|3.755232|3.826181|5.618565|6.886001|4.773081|4.341125|3.627102|5.679157|5.432988|4.533706|6.335892|5.364190|4.730954|4.466145|4.651785|5.222778|5.702381|6.829023|3.468946|2.833436|2.627855|0.114761|0.116196|0.118283|0.222181|0.232646|0.500000|
|2.560860|3.144101|6.513280|4.952286|5.672596|8.949526|17.735755|8.930706|5.642759|7.434929|3.919869|2.996299|2.635421|6.961323|0.140612|6.444410|5.942684|5.899044|8.384701|8.881274|5.101317|3.691597|3.074532|4.555663|8.477329|5.140032|7.937016|4.212530|3.803082|3.109402|2.810637|2.951929|3.547793|4.243344|2.137086|1.869543|1.733275|0.069703|0.068092|0.064574|0.089348|0.085859|0.124778|0.500000|
|2.813240|3.335918|7.574474|5.644753|4.985302|5.655699|8.962949|17.749736|8.920426|12.523094|7.500981|4.728632|3.937900|4.083510|0.096760|3.716422|3.394437|3.409223|5.366429|5.161716|3.518317|2.790613|2.525596|3.834980|5.327775|3.454668|5.650274|3.231749|3.246554|2.846110|2.541552|2.525343|2.807593|4.002539|2.003216|1.803715|1.693674|0.079011|0.076269|0.068480|0.091077|0.086748|0.108121|0.217362|0.500000|
|2.949056|3.253049|7.456863|4.738580|3.786430|3.728199|4.589093|6.759507|7.029674|16.480087|17.541762|8.910003|7.227030|2.902275|0.073566|2.714053|2.471262|2.436610|3.937402|3.625582|2.549011|2.170463|2.030753|3.192877|4.017000|2.689153|4.534907|2.676258|2.858920|2.661254|2.362271|2.249895|2.376051|3.868661|1.927139|1.785449|1.690661|0.087204|0.080714|0.070603|0.087607|0.080873|0.087953|0.113768|0.228944|0.500000|
|2.922469|3.243480|7.572781|4.829458|3.855430|3.789598|4.657165|6.872620|7.181948|16.579038|17.502052|8.941690|6.109774|2.942887|0.074731|2.639670|2.449280|2.527460|4.144075|3.829598|2.814830|2.364304|2.263329|3.497946|3.938185|2.504589|4.144631|2.468370|2.528662|2.363238|2.173790|2.128601|2.256459|3.569722|1.819665|1.681596|1.613040|0.083124|0.083050|0.069745|0.083847|0.083578|0.089338|0.114771|0.228647|0.301038|0.500000|
|3.349844|3.355878|7.623918|4.050951|3.158386|2.866543|3.131237|4.007919|4.905893|13.130547|8.712862|17.683298|9.150548|2.332944|0.062163|2.106149|1.933986|1.975937|3.264553|2.989369|2.230064|1.985779|1.946861|3.111916|3.144848|2.059726|3.426362|2.124083|2.229315|2.196930|2.060660|1.972020|2.002032|3.519382|1.811906|1.720046|1.681166|0.098968|0.099697|0.078373|0.083811|0.084094|0.078088|0.077329|0.114049|0.172588|0.203344|0.500000|
|2.504443|2.560836|5.455291|3.128688|2.621460|2.536109|2.885802|3.620630|3.863591|8.809193|6.913753|9.086603|17.689414|2.120418|0.055353|2.025477|1.884082|1.856763|3.074418|2.701682|1.932258|1.711026|1.637992|2.637992|3.143765|2.040589|3.523717|2.059221|2.221984|2.150616|1.941629|1.826586|1.875989|3.295311|1.666446|1.591176|1.526926|0.075812|0.069810|0.061301|0.068780|0.064114|0.064779|0.074838|0.112473|0.215884|0.156438|0.173398|0.500000|
|2.567650|2.519361|5.290795|2.880327|2.402355|2.263960|2.485032|3.032531|3.376758|7.812838|5.478908|9.103824|17.710459|1.916635|0.050947|1.802483|1.678653|1.678702|2.800058|2.462067|1.798746|1.621243|1.579937|2.565871|2.793784|1.802872|3.084406|1.845407|1.972360|1.951672|1.805690|1.703659|1.722424|3.120574|1.602825|1.549315|1.509903|0.077857|0.073719|0.062775|0.066062|0.063395|0.060633|0.063932|0.089876|0.142709|0.131138|0.218006|0.289163|0.500000|
|2.790628|3.496602|6.794542|4.733559|5.985700|7.030205|5.862601|4.689780|4.323706|6.092528|3.014060|2.517337|2.170069|7.043253|0.181402|4.662587|4.377986|5.847271|9.017840|12.582532|17.548630|8.821278|6.886543|8.375517|6.188450|3.597377|5.331847|3.391515|2.923400|2.629690|2.638934|2.954677|3.405732|4.103149|2.190630|1.901679|1.814344|0.070958|0.076808|0.071599|0.093170|0.107541|0.154205|0.148599|0.110235|0.078886|0.089605|0.070155|0.058551|0.054784|0.500000|
|2.224205|2.659852|5.078598|3.399807|4.046614|4.940326|4.646181|3.745087|3.303339|4.887018|2.548450|2.166080|1.916109|5.639777|0.139506|4.396250|4.746299|7.480074|13.678391|12.705321|17.600076|8.855308|6.918947|8.353250|6.897580|3.323328|5.109750|2.964915|2.548080|2.270995|2.262942|2.530020|2.941434|3.542780|1.905271|1.672287|1.594693|0.057701|0.061255|0.058055|0.072386|0.079684|0.106166|0.134385|0.094560|0.068328|0.076528|0.059719|0.052391|0.048714|0.302231|0.500000|
|2.142724|2.540869|4.535741|2.887201|3.526691|3.966920|3.394415|2.815971|2.642986|4.005190|2.053797|1.803052|1.620791|5.124596|0.150825|4.191264|4.387433|6.087793|10.788352|9.524526|8.860794|17.568928|8.920166|12.864709|6.519004|3.272328|4.981529|3.031461|2.520592|2.293176|2.387334|2.798315|3.250181|3.740049|2.072773|1.792959|1.711276|0.054886|0.058241|0.057756|0.070628|0.078190|0.102177|0.094681|0.070591|0.055418|0.059468|0.050126|0.044294|0.041807|0.173575|0.212661|0.500000|
|2.631345|3.232520|5.620566|3.565973|4.578345|4.803217|3.772252|3.145169|3.075158|4.580125|2.269353|1.986845|1.762522|6.061154|0.207013|4.395221|4.071771|5.079156|7.992912|9.398376|8.802298|17.540283|8.945721|13.115461|5.888411|3.517196|5.167187|3.478378|2.872369|2.657092|2.836123|3.401956|3.900369|4.411841|2.454694|2.083671|1.991268|0.065813|0.071037|0.070983|0.089307|0.103810|0.142077|0.098787|0.076168|0.060456|0.064851|0.055732|0.047734|0.045380|0.210909|0.173363|0.302512|0.500000|
|2.519210|2.964894|5.383586|3.302246|3.777681|3.791259|3.320909|2.988959|2.977046|4.611375|2.325268|2.068272|1.813879|3.960416|0.116495|3.075255|2.981191|3.719602|6.428871|6.323310|6.938048|8.852702|17.477571|16.465661|4.542703|2.579412|3.978972|2.543449|2.250688|2.126740|2.217780|2.487771|2.698313|3.592717|2.000662|1.768893|1.732145|0.062782|0.071418|0.066801|0.077172|0.095118|0.108760|0.086767|0.074357|0.060223|0.068399|0.059291|0.048347|0.047043|0.208354|0.172810|0.173991|0.211887|0.500000|
|2.075839|2.397517|4.387053|2.724914|3.101919|3.314424|3.028243|2.679265|2.560736|3.998273|2.079812|1.851304|1.650825|3.643788|0.102770|2.993244|3.087577|4.042168|7.591787|6.313387|6.861085|8.868376|17.493858|16.452274|4.800417|2.472533|3.884028|2.348902|2.065253|1.923564|1.982132|2.221700|2.452840|3.201543|1.779033|1.581921|1.540023|0.052949|0.058286|0.055359|0.064003|0.074091|0.087142|0.083209|0.068547|0.054862|0.061648|0.052334|0.044528|0.042864|0.169226|0.206627|0.214567|0.174399|0.301306|0.500000|
|2.060741|2.322940|4.070732|2.411256|2.701944|2.714116|2.425810|2.210683|2.202230|3.522718|1.813671|1.656931|1.488681|2.950013|0.088163|2.485806|2.472542|2.968647|5.351584|4.575940|4.283171|5.933777|9.832526|35.792062|3.919904|2.153158|3.402773|2.131961|1.895915|1.818544|1.926221|2.169995|2.306631|3.178643|1.816118|1.625070|1.607594|0.051856|0.058148|0.056315|0.061787|0.073328|0.079493|0.065173|0.056440|0.047706|0.052634|0.047399|0.039919|0.039143|0.114053|0.114309|0.151788|0.152544|0.228160|0.231342|0.500000|
|2.838096|3.373936|6.102738|3.934257|4.313184|4.501100|4.235771|3.867629|3.739232|5.690364|2.851966|2.443803|2.287196|4.230754|0.111529|4.897772|3.770572|3.088548|4.623085|4.436698|2.719651|2.451207|2.097074|3.433322|6.116814|7.091452|12.554390|8.942997|17.736748|8.951977|5.646666|4.961267|5.691444|7.592863|3.330839|2.810576|2.411577|0.081306|0.069652|0.074706|0.111124|0.085762|0.113706|0.110448|0.096448|0.085545|0.073226|0.063358|0.065965|0.057197|0.077039|0.068360|0.065354|0.072565|0.058753|0.054589|0.049422|0.500000|
|3.377606|3.799340|6.282739|3.606213|3.720725|3.418704|3.109449|3.034559|3.233275|5.247544|2.569496|2.324435|2.191260|3.185687|0.090881|3.300432|2.681982|2.370220|3.666651|3.488151|2.279109|2.150059|1.899877|3.192154|4.381536|4.085596|6.897336|5.608197|8.890491|17.722631|8.951388|5.662992|4.973728|13.458064|4.871419|4.115475|3.315626|0.099681|0.079239|0.092284|0.132919|0.093206|0.105684|0.078695|0.075892|0.074502|0.064736|0.061747|0.061866|0.056089|0.065660|0.057163|0.056829|0.064997|0.053940|0.048922|0.046403|0.213935|0.500000|
|3.208791|3.806917|5.693769|3.271576|3.884548|3.537245|2.871104|2.590492|2.714742|4.237268|2.059115|1.863572|1.709876|3.846343|0.129092|3.695186|2.987909|2.772508|4.267645|4.223327|2.819610|2.930501|2.512960|4.419545|4.707630|4.070048|6.144631|5.628977|4.962147|5.630549|8.869536|17.745278|8.926874|12.443535|7.429374|4.700188|3.917660|0.083026|0.077617|0.094263|0.127197|0.110149|0.130801|0.073306|0.063329|0.056853|0.054727|0.051464|0.046965|0.044412|0.078644|0.067786|0.077991|0.095900|0.069693|0.061944|0.062461|0.107716|0.124124|0.500000|
|2.758163|3.411604|5.605761|3.538900|4.614213|4.804974|3.697605|3.066852|3.012505|4.486372|2.206498|1.932343|1.761618|6.319778|0.226994|6.503263|4.755055|4.163988|6.016658|6.344779|3.820235|3.870726|3.034024|5.135860|7.041691|6.923817|9.109731|8.962906|5.678090|4.973783|5.662121|8.936292|17.721987|7.440975|3.909266|2.990669|2.628022|0.072034|0.069056|0.076355|0.108853|0.099353|0.148627|0.096957|0.074139|0.061590|0.059827|0.052641|0.048870|0.045140|0.101132|0.089158|0.105610|0.126969|0.081309|0.074862|0.070499|0.124828|0.107888|0.217278|0.500000|
|3.837719|4.115254|5.754464|3.035508|3.285458|2.841861|2.416670|2.307540|2.523042|4.125999|1.995994|1.864440|1.720290|2.843675|0.090311|2.674315|2.256836|2.153398|3.409550|3.270985|2.285671|2.358468|2.140399|3.798063|3.630083|2.889068|4.583548|3.711475|3.771250|4.727070|7.004157|6.746373|4.569656|16.480187|17.541390|8.911877|7.233986|0.099100|0.089962|0.123164|0.136624|0.115593|0.107589|0.061067|0.057145|0.054491|0.052287|0.052208|0.046731|0.045297|0.065674|0.056215|0.061852|0.075160|0.060979|0.053273|0.055169|0.087582|0.118984|0.226764|0.113122|0.500000|
|2.918811|3.138091|4.710266|2.585810|2.825145|2.577231|2.232021|2.104331|2.230874|3.645273|1.804932|1.681996|1.574236|2.661516|0.082994|2.636455|2.246753|2.087836|3.316111|3.079072|2.104329|2.164588|1.943129|3.457314|3.685465|2.947581|4.809678|3.785014|3.863619|4.852503|7.186225|6.864927|4.647568|16.582913|17.512974|8.938742|6.092444|0.078256|0.070508|0.089084|0.102502|0.086872|0.089138|0.057690|0.052854|0.050087|0.047467|0.046520|0.043312|0.041449|0.059159|0.052345|0.058160|0.067925|0.054316|0.048998|0.050155|0.089658|0.121875|0.226519|0.114570|0.301077|0.500000|
|2.879612|2.853651|4.351893|2.308142|2.371999|2.148124|1.939020|1.900226|2.047849|3.479827|1.742847|1.668000|1.588314|2.117556|0.063422|2.099530|1.829028|1.710456|2.755912|2.501179|1.732944|1.744761|1.607531|2.836232|3.046136|2.338584|3.948620|2.865088|3.163572|4.056830|4.892979|4.001574|3.129349|13.060877|8.710015|17.681718|9.153210|0.081162|0.069433|0.089004|0.091024|0.075446|0.071712|0.050109|0.048575|0.048521|0.045179|0.046157|0.043699|0.042320|0.049429|0.043931|0.046629|0.053324|0.045532|0.041176|0.041865|0.078332|0.117883|0.113470|0.077279|0.172499|0.203891|0.500000|
|3.448532|3.264881|4.705351|2.399516|2.461005|2.157772|1.912986|1.880709|2.068784|3.526620|1.740434|1.679612|1.570428|2.120876|0.065125|2.000888|1.756202|1.705871|2.769142|2.551850|1.832267|1.896372|1.790256|3.220283|2.879005|2.115895|3.465073|2.532677|2.621104|3.132698|3.864714|3.620057|2.880655|8.832887|6.914799|9.086793|17.689096|0.090663|0.084215|0.116558|0.098873|0.090929|0.076924|0.048859|0.047625|0.047176|0.045614|0.047631|0.042341|0.042130|0.052881|0.046121|0.049934|0.058866|0.051398|0.045191|0.047858|0.064745|0.085561|0.111901|0.074539|0.216255|0.155802|0.173421|0.500000|
|2.898715|2.704799|4.071966|2.096862|2.116507|1.893688|1.717786|1.704568|1.859620|3.218163|1.615325|1.576136|1.497822|1.853267|0.055679|1.788338|1.586200|1.524674|2.489403|2.244411|1.598773|1.632437|1.542893|2.758034|2.636475|1.916783|3.210303|2.262728|2.404694|2.884691|3.375481|3.031021|2.482678|7.817232|5.479366|9.103664|17.712197|0.080026|0.071694|0.093809|0.081755|0.073083|0.064209|0.044297|0.043758|0.044222|0.042132|0.044391|0.040647|0.040437|0.045939|0.040738|0.043370|0.049802|0.044094|0.039482|0.041194|0.060712|0.082102|0.089498|0.063789|0.142795|0.130906|0.218086|0.289185|0.500000|
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