Version2.2
2021-02-10T17:13:13Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
06-Nov-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCn1c2c(c(n1)C(=O)NC)C[C@H](CC2)[NH2+]CC3(CCCCC3)[NH+]4CCCCC4 C32551014
RHF
6-31G(d)
(6D,7F)
CCn1c2c(c(n1)C(=O)NC)C[C@H](CC2)[NH2+]CC3(CCCCC3)[NH+]4CCCCC4
C01[X(C23H41N5O1)]
204
C1
517
CNC(=O)c1nn(c2c1C[C@H](CC2)[NH2+]CC1(CCCCC1)[NH+]1CCCCC1)CC
CNC(=O)c1nn(c2c1C[C@H](CC2)[NH2+]CC1(CCCCC1)[NH+]1CCCCC1)CC
CCn1nc(C(=O)NC)c2C[C@H](CCc12)[NH2+]CC3(CCCCC3)[NH+]4CCCCC4
InChIKey=VKUCFFVHCNWXDL-SFHVURJKSA-P
InChI=1S/C23H39N5O/c1-3-28-20-11-10-18(16-19(20)21(26-28)22(29)24-2)25-17-23(12-6-4-7-13-23)27-14-8-5-9-15-27/h18,25H,3-17H2,1-2H3,(H,24,29)/p+2/t18-/m0/s1
InChI=1/C23H39N5O/c1-3-28-20-11-10-18(16-19(20)21(26-28)22(29)24-2)25-17-23(12-6-4-7-13-23)27-14-8-5-9-15-27/h18,25H,3-17H2,1-2H3,(H,24,29)/p+2/t18-/m0/s1/fC23H41N5O/h24-25,27H/q+2
CCn1c2c(c(n1)C(=O)NC)C[C@H](CC2)[NH2+]CC3(CCCCC3)[NH+]4CCCCC4
C01[X(C23H41N5O1)]
204
C01
517
CNC(=O)c1nn(c2c1C[C@H](CC2)[NH2+]CC1(CCCCC1)[NH+]1CCCCC1)CC
CC[N]1[N][C]([C]2[C]1CC[C@@H](C2)[NH2]CC1(CCCCC1)[NH]1CCCCC1)[C]([NH]C)=O
CCN1[N][C]([C]2C[C@H](CC[C]12)[NH2]CC3(CCCCC3)[NH]4CCCCC4)C(=O)NC
InChIKey=RNYWVSDQPZIZTC-SFHVURJKSA-N
InChI=1S/C23H41N5O/c1-3-28-20-11-10-18(16-19(20)21(26-28)22(29)24-2)25-17-23(12-6-4-7-13-23)27-14-8-5-9-15-27/h18,27H,3-17,25H2,1-2H3,(H,24,29)/t18-/m0/s1
InChI=1/C23H41N5O/c1-3-28-20-11-10-18(16-19(20)21(26-28)22(29)24-2)25-17-23(12-6-4-7-13-23)27-14-8-5-9-15-27/h18,27H,3-17,25H2,1-2H3,(H,24,29)/t18-/m0/s1/f/h24H
2945.6511556415
-1241.4587429
1-A
17793.0898
110
407
517
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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10.93562
17.5040 -2.6246 -1.2369
17.7429
|XX|YY|ZZ|XY|XZ|YZ|
-10.8215 -124.5211 -161.5028 21.5754 4.5138 -2.7001
|XX|YY|ZZ|XY|XZ|YZ|
88.1270 -25.5727 -62.5543 21.5754 4.5138 -2.7001
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
155.0882 21.0402 -0.1541 36.9101 78.9386 -14.0173 38.2800 -1.4177 -14.7496 -40.9338
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-12301.9916 -4709.1664 -846.4526 166.3406 68.8862 41.7331 -21.8750 4.1270 -19.2662 -2424.8482 -2867.1046 -974.9366 100.1387 -3.6104 15.3296
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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
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9.9740 17.8134 31.6267 36.4656 40.8567 53.9844 60.8375 72.9624 88.8434 91.0786 102.1196 108.8269 123.0870 142.3509 160.2628 177.1356 187.8010 215.1758 234.6090 242.7679 248.1585 263.5883 277.9958 294.8995 300.8175 309.9972 313.8576 329.7719 356.4566 366.7687 378.8126 387.9342 411.5499 421.7735 453.8396 466.8326 481.1466 483.8339 496.8269 517.7784 529.5610 537.4301 554.7932 563.0521 590.2314 623.7390 667.6957 704.7173 733.1692 743.1936 768.0031 787.2843 829.5603 841.7807 850.8915 861.3434 865.8376 869.0721 873.4146 887.5135 890.3019 920.6312 923.2162 926.1777 947.6376 955.7153 963.5078 975.1606 981.8139 1011.4756 1024.8471 1031.4694 1033.8098 1046.5515 1059.3053 1062.9487 1074.2187 1085.5170 1101.8775 1103.1144 1115.6503 1124.8115 1135.8928 1156.7151 1165.3707 1168.7317 1182.3448 1193.3500 1203.5785 1207.3361 1223.4529 1236.4956 1250.0163 1263.2122 1264.9733 1280.6317 1282.4018 1300.1705 1306.6781 1315.8107 1323.6270 1337.8829 1354.7518 1374.9344 1389.2242 1399.0859 1402.6976 1409.0542 1410.0635 1414.1951 1425.8033 1442.4074 1448.3298 1453.2067 1478.6872 1483.8384 1489.5103 1492.9894 1499.8552 1506.7206 1513.4773 1518.0051 1520.7189 1525.6386 1529.2562 1533.2289 1535.0057 1536.6606 1542.3520 1544.6329 1544.9419 1553.2285 1560.5730 1568.3648 1575.1217 1582.5728 1606.8007 1608.2788 1625.9332 1628.1117 1629.6982 1629.9732 1632.2113 1633.9287 1635.6779 1636.3078 1639.2911 1640.1287 1641.3473 1642.7631 1645.4747 1649.7420 1650.8252 1657.2189 1658.2842 1664.6161 1666.6762 1670.2498 1678.4488 1762.9419 1769.3724 1821.8855 1914.3528 3182.1503 3185.1207 3199.2997 3202.2513 3209.0580 3210.7461 3217.2819 3218.4788 3219.3266 3224.8229 3229.7240 3234.9191 3240.6828 3258.5539 3266.0118 3272.1354 3277.2228 3279.5478 3279.8911 3281.8363 3282.8982 3283.9699 3285.1327 3289.2781 3292.7190 3295.5026 3298.2303 3304.9632 3306.5280 3310.1940 3323.6269 3328.1303 3333.1134 3334.0796 3358.3781 3391.5913 3406.9026 3670.3887 3679.5745 3736.2495 3883.7287
4.2494 4.1982 3.6102 1.0720 2.5874 3.0685 4.4544 4.5609 3.6126 3.7598 3.0961 3.2724 3.1237 2.9031 2.9719 3.2683 2.6051 1.8122 2.0400 2.4497 2.2300 2.5784 2.6173 2.8485 2.9049 2.0663 2.8087 3.3062 2.9342 2.2565 2.5642 1.9802 3.6612 2.7543 3.3848 2.6130 2.8755 3.6869 3.1816 2.8430 2.4210 2.6620 1.1400 1.6345 3.2319 3.8126 2.0873 4.0080 4.6974 6.2933 2.9101 3.6658 2.1147 2.0952 2.5547 1.4541 1.3638 1.5608 5.9087 2.6782 2.6286 2.1888 1.9891 2.1656 1.9871 2.1613 2.5374 2.2569 2.0104 2.1891 1.4523 1.8399 1.4777 2.2759 2.1729 2.6282 2.4474 2.6967 2.1131 2.3826 2.2301 2.1690 3.5932 2.5470 1.9092 1.8050 2.8404 2.1637 1.8162 1.5781 1.6417 1.2791 1.8876 1.2715 1.3612 1.6331 1.4049 2.0859 1.7117 2.6630 1.2745 1.3619 1.4531 1.2848 1.6319 1.2751 1.4620 1.3042 1.3551 1.2515 1.2001 1.3590 1.3795 1.4971 2.1506 1.3714 1.3438 1.2994 1.4606 1.3561 1.3961 1.5109 1.3530 1.3245 1.2439 1.4314 1.3901 1.4494 1.4459 1.3760 1.4215 1.2835 1.2358 1.5629 2.1757 1.3934 1.2842 1.1986 1.0949 1.0845 1.0658 1.0428 1.0906 1.0942 1.1208 1.0854 1.0929 1.0931 1.1052 2.1614 1.0919 1.1352 1.1606 1.0901 1.4062 1.0929 1.0900 1.0840 3.6809 2.9260 8.9829 1.0784 9.2310 1.0730 1.0752 1.0747 1.0728 1.0731 1.0646 1.0729 1.0384 1.0679 1.0673 1.0679 1.0692 1.0328 1.0988 1.0671 1.0918 1.0981 1.0901 1.0927 1.0948 1.0950 1.1023 1.0994 1.0913 1.0686 1.0865 1.1000 1.0915 1.1022 1.1075 1.0733 1.1065 1.0754 1.1064 1.1009 1.1076 1.1023 1.0562 1.0765 1.0956 1.0796
0.0002 0.0008 0.0021 0.0008 0.0025 0.0053 0.0097 0.0143 0.0168 0.0184 0.0190 0.0228 0.0279 0.0347 0.0450 0.0604 0.0541 0.0494 0.0662 0.0851 0.0809 0.1055 0.1192 0.1460 0.1549 0.1170 0.1630 0.2118 0.2197 0.1788 0.2168 0.1756 0.3654 0.2887 0.4108 0.3355 0.3922 0.5085 0.4627 0.4491 0.4000 0.4530 0.2067 0.3053 0.6634 0.8739 0.5483 1.1727 1.4877 2.0480 1.0113 1.3387 0.8574 0.8747 1.0898 0.6356 0.6024 0.6946 2.6557 1.2429 1.2276 1.0930 0.9989 1.0945 1.0513 1.1631 1.3879 1.2645 1.1418 1.3195 0.8987 1.1533 0.9305 1.4687 1.4366 1.7496 1.6640 1.8722 1.5116 1.7082 1.6354 1.6169 2.7316 2.0079 1.5277 1.4526 2.3395 1.8155 1.5501 1.3553 1.4478 1.1522 1.7378 1.1954 1.2833 1.5780 1.3612 2.0775 1.7219 2.7165 1.3156 1.4362 1.5713 1.4310 1.8556 1.4706 1.6948 1.5256 1.5874 1.4747 1.4375 1.6659 1.7049 1.8627 2.7705 1.7791 1.7566 1.7065 1.9360 1.8139 1.8842 2.0512 1.8435 1.8164 1.7140 1.9826 1.9298 2.0165 2.0265 1.9342 1.9991 1.8244 1.7733 2.2651 3.1804 2.0562 1.9535 1.8266 1.7054 1.6938 1.6678 1.6323 1.7119 1.7211 1.7668 1.7122 1.7304 1.7325 1.7543 3.4366 1.7419 1.8204 1.8636 1.7640 2.2784 1.7843 1.7839 1.7817 6.1098 5.3580 16.5694 2.1090 19.9316 6.4015 6.4266 6.4814 6.4813 6.5112 6.4661 6.5430 6.3377 6.5209 6.5396 6.5633 6.5921 6.3905 6.8742 6.7066 6.8877 6.9490 6.9080 6.9258 6.9476 6.9530 7.0042 6.9903 6.9568 6.8262 6.9519 7.0501 7.0242 7.0999 7.1497 6.9857 7.2209 7.0394 7.2466 7.3155 7.5063 7.5381 8.3834 8.5877 9.0111 9.5940
0.7985 1.4698 0.7857 0.0205 0.1682 1.0096 7.7156 6.5702 2.4134 0.4037 2.9882 4.3269 5.5775 2.2304 0.4637 3.4480 3.6010 2.1790 0.1627 0.7931 0.3312 2.9706 0.1183 1.5342 2.8581 5.4340 2.0986 3.1826 10.2236 2.7494 1.3252 1.7482 7.5613 6.9597 6.0140 2.0362 0.3877 10.0163 1.9441 1.9191 7.4622 4.8163 106.8762 0.3554 6.1350 9.9879 1.3205 5.0590 10.7647 2.8027 15.1811 0.9155 17.9930 15.5178 21.7496 1.4639 5.3927 4.9404 6.4117 8.1427 31.7809 6.5689 3.0025 29.4277 5.5561 34.7158 31.4367 19.8403 4.3195 24.3224 13.3132 12.0265 30.1289 1.9324 9.3628 8.6941 23.6099 16.7075 6.6678 9.8537 6.1550 13.5943 10.0223 29.9402 0.1507 0.2913 6.2606 10.9733 5.8598 8.1079 6.8511 5.2644 1.9217 0.9859 5.3739 5.1593 5.5953 8.6604 1.7432 50.5127 8.1086 2.9370 15.9910 21.2856 126.2425 6.7609 12.6832 4.7334 23.0258 7.3072 6.5336 29.3168 17.5353 12.5022 50.7196 6.5139 13.6196 6.8611 26.3335 3.8757 20.1563 19.4932 13.5842 21.6434 7.2787 2.5064 26.3263 26.6549 2.0639 66.0199 47.2437 20.1071 60.1086 6.2261 44.3722 23.9652 56.3051 11.0898 4.1799 5.6669 1.5671 7.1194 21.8823 4.2972 11.4486 4.8022 1.9356 7.9339 11.6357 7.3473 7.0361 0.7240 6.4270 6.4010 0.3169 15.9640 24.4195 9.9397 84.8831 447.7194 32.3637 28.5222 339.6131 23.9643 28.3020 51.3483 10.0548 14.2524 20.5204 6.5672 17.4087 12.2069 42.1022 21.5228 19.0599 40.4297 24.2594 24.1700 5.5550 3.6246 2.2499 10.2189 7.2107 8.8890 20.6670 12.3572 16.0662 2.9978 21.4263 7.8249 12.4617 17.5970 25.3273 13.7990 17.6866 5.9622 17.1721 20.3951 4.0164 0.1036 22.0584 24.4911 52.6208 70.9739
0.5943 0.5309 0.4106 0.1998 0.3804 0.5711 0.4491 0.3708 0.0834 0.4093 0.1781 0.4183 0.2873 0.3035 0.8777 0.5783 0.6081 0.3286 0.0991 1.2128 0.5953 0.9967 1.5176 1.6152 0.5395 0.3920 1.2150 1.1085 1.5179 0.7505 0.7257 0.6271 1.2782 2.4464 0.6707 1.2227 0.9749 0.2053 2.0349 2.5267 1.2665 0.3004 0.5339 0.6707 3.6588 2.3595 2.0408 1.0957 1.0848 0.3026 1.8010 23.1530 1.8871 5.7929 0.8656 1.1336 0.1954 1.0418 2.3240 9.7899 0.8836 8.8135 3.3666 1.7602 2.9288 0.9314 5.7642 0.9812 1.4836 2.7292 0.2244 3.9751 0.3000 6.6919 3.7837 12.8490 6.8614 6.0517 3.6550 7.8108 9.5570 10.8290 4.4443 3.2054 3.2315 4.6458 2.8112 5.3155 4.1100 4.3113 2.8425 0.9985 2.0842 3.0080 3.9528 1.7308 2.6149 2.8387 5.6852 3.9805 4.4806 2.2696 4.5394 7.9230 5.7007 19.2896 3.0119 10.6339 3.6675 4.4571 4.3118 6.1699 12.6835 15.8249 8.4465 2.4207 1.7651 0.7513 6.5399 2.4880 10.3372 9.9009 3.0578 1.5817 3.9858 0.4754 2.0323 1.8107 0.3879 1.9655 0.3720 13.1740 5.4270 8.8142 23.8945 8.6461 6.8542 7.4040 12.3384 17.4303 17.2542 23.1622 19.5032 13.2277 9.8539 16.9333 1.7036 20.0325 8.0830 27.7794 1.9621 9.4728 3.6020 1.1477 15.6634 2.8084 1.9564 5.9078 3.4533 15.0139 8.9602 8.2466 18.8932 64.5394 38.8773 114.7469 48.9427 119.1390 80.9818 82.8357 117.4911 57.0129 17.1152 37.0587 66.2108 123.6122 71.9856 85.6163 18.4033 99.4038 92.0446 77.1841 146.5526 129.8650 97.8939 92.2798 45.4738 64.4853 17.4623 102.1362 17.6495 99.5490 57.2255 105.7803 36.3355 55.7305 83.5332 64.3241 38.8979 21.7480 21.7050 23.0591 13.8967 29.9491
0.7499 0.7467 0.7415 0.7444 0.6961 0.7446 0.7453 0.7458 0.2831 0.5041 0.7134 0.6609 0.6729 0.7010 0.2029 0.1282 0.1768 0.6699 0.4697 0.2701 0.0418 0.1915 0.3993 0.2835 0.7494 0.0655 0.6989 0.6875 0.2294 0.2198 0.2950 0.2343 0.3428 0.3303 0.5900 0.5923 0.7345 0.5246 0.1807 0.0807 0.1889 0.7406 0.7448 0.1187 0.7210 0.7460 0.5689 0.2862 0.5155 0.0871 0.3278 0.0774 0.6889 0.1280 0.4626 0.6799 0.4400 0.7310 0.7484 0.1038 0.4052 0.1134 0.1201 0.7417 0.6862 0.4471 0.6945 0.7464 0.6860 0.7071 0.6404 0.5989 0.6874 0.7457 0.6805 0.1116 0.5348 0.5899 0.5583 0.7007 0.7456 0.6810 0.7474 0.2176 0.7499 0.7490 0.6964 0.1208 0.1008 0.5521 0.7498 0.3284 0.7256 0.7499 0.3720 0.0939 0.7494 0.4954 0.1251 0.7194 0.6260 0.7490 0.7483 0.5524 0.7437 0.7496 0.6264 0.7482 0.7330 0.7124 0.7453 0.6844 0.7282 0.7325 0.6872 0.6424 0.7098 0.7469 0.7475 0.5960 0.4654 0.5026 0.5369 0.7465 0.7321 0.2854 0.2792 0.7473 0.2119 0.3895 0.7185 0.7499 0.7186 0.5903 0.7480 0.6361 0.5484 0.6862 0.7471 0.7493 0.7401 0.7496 0.7469 0.7333 0.7499 0.7490 0.7422 0.7319 0.4929 0.2463 0.7304 0.5346 0.2862 0.6404 0.2234 0.7358 0.5117 0.7188 0.6403 0.3690 0.6419 0.5118 0.1824 0.1549 0.5957 0.1523 0.2099 0.1276 0.0762 0.2582 0.0254 0.2251 0.7163 0.3660 0.1024 0.0088 0.4939 0.2133 0.7414 0.3197 0.6721 0.6594 0.5184 0.1088 0.5668 0.4600 0.0335 0.0415 0.6526 0.4624 0.6393 0.5729 0.7493 0.0927 0.5206 0.1225 0.6873 0.3293 0.4897 0.4565 0.0520 0.1041 0.6864 0.1588
0.8571 0.8550 0.8516 0.8535 0.8208 0.8536 0.8541 0.8544 0.4413 0.6703 0.8327 0.7958 0.8045 0.8242 0.3373 0.2272 0.3005 0.8023 0.6392 0.4254 0.0802 0.3215 0.5707 0.4418 0.8567 0.1230 0.8228 0.8148 0.3732 0.3603 0.4556 0.3797 0.5106 0.4965 0.7422 0.7440 0.8469 0.6882 0.3061 0.1493 0.3178 0.8510 0.8537 0.2123 0.8379 0.8545 0.7252 0.4451 0.6803 0.1602 0.4937 0.1436 0.8158 0.2270 0.6326 0.8095 0.6111 0.8446 0.8561 0.1881 0.5768 0.2036 0.2145 0.8517 0.8139 0.6180 0.8197 0.8548 0.8138 0.8284 0.7808 0.7491 0.8148 0.8543 0.8099 0.2008 0.6969 0.7420 0.7165 0.8240 0.8543 0.8102 0.8554 0.3574 0.8571 0.8565 0.8210 0.2155 0.1831 0.7114 0.8570 0.4945 0.8410 0.8571 0.5423 0.1716 0.8567 0.6626 0.2223 0.8368 0.7700 0.8565 0.8560 0.7116 0.8530 0.8569 0.7703 0.8560 0.8460 0.8321 0.8540 0.8126 0.8427 0.8456 0.8146 0.7822 0.8303 0.8551 0.8555 0.7469 0.6352 0.6690 0.6987 0.8548 0.8453 0.4441 0.4365 0.8554 0.3497 0.5607 0.8362 0.8571 0.8362 0.7424 0.8558 0.7776 0.7083 0.8139 0.8553 0.8567 0.8506 0.8569 0.8551 0.8462 0.8571 0.8565 0.8521 0.8452 0.6603 0.3953 0.8442 0.6967 0.4451 0.7808 0.3652 0.8478 0.6770 0.8364 0.7807 0.5391 0.7819 0.6771 0.3085 0.2683 0.7467 0.2643 0.3470 0.2264 0.1415 0.4104 0.0495 0.3675 0.8347 0.5359 0.1857 0.0175 0.6612 0.3516 0.8515 0.4845 0.8039 0.7948 0.6828 0.1962 0.7235 0.6301 0.0648 0.0797 0.7898 0.6324 0.7800 0.7285 0.8567 0.1697 0.6847 0.2182 0.8146 0.4954 0.6575 0.6269 0.0989 0.1886 0.8140 0.2741
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
6 6 7 6 6 6 7 6 8 7 6 6 6 1 6 6 7 1 1 6 6 6 6 6 6 6 7 1 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
7735.0475 24305.3771 30233.0722
0.99998 0.00605 -0.00028 -0.00606 0.99998 -0.00288 0.00026 0.00288 1.00000
1
0.01120 0.00356 0.00286
0.23332 0.07425 0.05969
14.35 25.63 45.50 52.47 58.78 77.67 87.53 104.98 127.83 131.04 146.93 156.58 177.09 204.81 230.58 254.86 270.20 309.59 337.55 349.29 357.04 379.24 399.97 424.29 432.81 446.02 451.57 474.47 512.86 527.70 545.03 558.15 592.13 606.84 652.97 671.67 692.26 696.13 714.82 744.97 761.92 773.24 798.22 810.11 849.21 897.42 960.67 1013.93 1054.87 1069.29 1104.99 1132.73 1193.55 1211.13 1224.24 1239.28 1245.75 1250.40 1256.65 1276.93 1280.95 1324.58 1328.30 1332.56 1363.44 1375.06 1386.27 1403.04 1412.61 1455.29 1474.53 1484.05 1487.42 1505.75 1524.10 1529.35 1545.56 1561.82 1585.36 1587.14 1605.17 1618.35 1634.30 1664.25 1676.71 1681.54 1701.13 1716.96 1731.68 1737.09 1760.28 1779.04 1798.49 1817.48 1820.01 1842.54 1845.09 1870.66 1880.02 1893.16 1904.40 1924.92 1949.19 1978.22 1998.78 2012.97 2018.17 2027.31 2028.77 2034.71 2051.41 2075.30 2083.82 2090.84 2127.50 2134.91 2143.07 2148.08 2157.96 2167.83 2177.56 2184.07 2187.98 2195.05 2200.26 2205.97 2208.53 2210.91 2219.10 2222.38 2222.83 2234.75 2245.32 2256.53 2266.25 2276.97 2311.83 2313.95 2339.36 2342.49 2344.77 2345.17 2348.39 2350.86 2353.38 2354.28 2358.57 2359.78 2361.53 2363.57 2367.47 2373.61 2375.17 2384.37 2385.90 2395.01 2397.98 2403.12 2414.91 2536.48 2545.73 2621.29 2754.33 4578.40 4582.68 4603.08 4607.33 4617.12 4619.55 4628.95 4630.67 4631.89 4639.80 4646.85 4654.33 4662.62 4688.33 4699.06 4707.87 4715.19 4718.54 4719.03 4721.83 4723.36 4724.90 4726.57 4732.54 4737.49 4741.49 4745.42 4755.10 4757.36 4762.63 4781.96 4788.44 4795.61 4797.00 4831.96 4879.74 4901.77 5280.87 5294.09 5375.63 5587.82
0.690936
0.718588
0.719532
0.629575
-1240.767807
-1240.740155
-1240.739210
-1240.829168
3.017206D-04
MUNgauss
RevisionA2.1
retrievium
10-Feb-2021
DUDE CCn1c2c(c(n1)C(=O)NC)C[C@H](CC2)[NH2+]CC3(CCCCC3)[NH+]4CCCCC4 C32551014
RHF
6-31G(d)
(6D,10F)
C1
403.331111
|X|Y|Z|
63.538195 114.297278 26.304022
57.592284
23
|36.858105|
|12.505082|36.858105|
|7.679274|13.036953|53.358707|
|5.523271|7.510231|19.283934|36.858105|
|4.301326|5.273361|11.909519|13.972729|36.858105|
|4.513354|5.457206|12.298304|8.699083|13.528514|36.858105|
|6.058464|7.923842|19.582807|8.643649|8.554547|14.630336|53.358707|
|3.486179|3.925840|7.297427|5.235938|7.402172|12.776888|10.487756|36.858105|
|2.951452|3.274665|5.862587|4.564295|6.611338|8.186430|7.351047|15.727108|73.516695|
|3.367428|3.680378|6.295007|4.170089|5.113750|7.928118|9.171651|14.329523|15.040738|53.358707|
|2.711057|2.882778|4.654816|3.195079|3.809799|5.047684|6.061525|7.825445|12.091600|17.858254|36.858105|
|3.294439|3.804062|7.160409|7.530427|12.750002|7.209837|7.031483|5.861474|11.454000|5.680128|3.403439|36.858105|
|3.103848|3.617961|6.328596|6.839780|7.793633|4.997446|5.655712|4.081943|7.630928|4.357654|2.702999|12.465097|36.858105|
|2.955744|3.553097|6.082742|6.230011|6.740303|4.678619|5.443168|3.871855|7.154556|4.215671|2.630304|8.816668|17.601444|0.500000|
|3.571391|4.097175|6.860272|7.684882|6.732019|4.533185|5.607653|3.555111|6.286568|3.961233|2.445548|7.476368|12.441957|0.244079|36.858105|
|4.745182|5.972408|10.151869|12.703039|7.491044|5.213888|7.087923|3.772640|6.253110|4.285541|2.566181|6.194434|7.526910|0.190325|12.342148|36.858105|
|2.526465|2.814638|4.638541|4.456924|5.046811|3.755625|4.328712|3.364952|6.585910|3.710436|2.407718|7.736975|12.339271|0.251716|7.533134|4.884162|53.358707|
|2.384595|2.650387|4.397170|4.091598|4.911286|3.796069|4.261890|3.563980|7.289141|3.889449|2.559519|7.880221|9.252048|0.213725|5.708375|4.170068|25.706689|0.500000|
|2.531837|2.743899|4.473742|4.244670|4.732542|3.586466|4.174430|3.227615|6.285662|3.592374|2.341549|6.902397|9.151464|0.181567|7.323607|4.670113|25.684328|0.329325|0.500000|
|2.237076|2.489203|3.921141|3.602254|3.803599|3.005621|3.622506|2.723486|5.217357|3.120217|2.060718|4.984123|7.377706|0.200121|5.861060|4.140883|17.315952|0.253674|0.254905|36.858105|
|1.915383|2.082132|3.211940|2.825698|3.002604|2.496389|3.034537|2.345350|4.541337|2.744712|1.858495|3.795310|4.773937|0.128301|4.095108|3.131786|9.999980|0.188067|0.187494|12.309119|36.858105|
|1.886878|2.002577|3.070330|2.678871|2.839572|2.384047|2.909124|2.251004|4.353317|2.649907|1.802631|3.545429|4.223119|0.106464|3.876415|2.954089|8.515915|0.159699|0.194280|7.467590|12.334350|36.858105|
|1.935281|2.030613|3.053478|2.655988|2.706215|2.271102|2.835290|2.100001|3.961188|2.497781|1.685830|3.230367|3.921717|0.098375|3.989660|3.040533|7.072265|0.124144|0.166558|6.137527|7.426237|12.387024|36.858105|
|1.771036|1.866123|2.751828|2.350109|2.351270|2.007491|2.547502|1.858658|3.470273|2.241941|1.520850|2.716765|3.293823|0.086973|3.375253|2.707688|5.549091|0.099811|0.119764|5.182989|6.362494|7.532271|12.445663|36.858105|
|1.793346|1.928151|2.848108|2.443299|2.435423|2.068308|2.625482|1.905670|3.552575|2.292971|1.550139|2.815610|3.525843|0.097414|3.513490|2.840264|5.882234|0.105255|0.117805|6.193589|7.401972|6.429179|7.515097|12.450400|36.858105|
|1.759712|1.910454|2.872231|2.471435|2.541818|2.160180|2.692863|2.022687|3.839102|2.415680|1.643482|3.030952|3.763023|0.105964|3.453994|2.782353|6.683006|0.125140|0.127134|7.658712|12.320897|7.513288|6.417944|7.493141|12.369506|36.858105|
|1.783062|1.940519|3.011901|2.597826|2.851013|2.437431|2.923764|2.370361|4.702343|2.780599|1.916864|3.624302|4.173422|0.115054|3.407005|2.742154|8.176145|0.185122|0.149229|7.446577|12.219771|7.618612|4.886975|4.357957|4.845670|7.480852|53.358707|
|1.828617|1.977628|3.102472|2.680962|3.011333|2.576988|3.045849|2.540570|5.136223|2.954542|2.043982|3.930350|4.320347|0.114448|3.465730|2.773123|8.701865|0.214922|0.165355|6.670521|9.191800|7.607292|4.755730|3.979920|4.142003|5.657679|25.696806|0.500000|
|1.793769|1.986808|3.098553|2.653019|2.938350|2.539332|3.034463|2.489810|4.955381|2.919562|2.015753|3.690968|4.183580|0.123809|3.287244|2.746945|7.382149|0.173776|0.125670|6.420968|7.242064|4.895857|3.684910|3.442803|4.002729|5.752590|17.088387|0.259078|36.858105|
|1.665552|1.830417|2.849521|2.380244|2.679902|2.403322|2.860007|2.446305|4.958945|2.904727|2.055831|3.292055|3.438604|0.099878|2.752258|2.382450|5.672469|0.137797|0.101749|4.372385|4.825400|3.850612|2.989245|2.783827|3.077383|4.053163|10.327494|0.203698|12.458820|36.858105|
|1.482923|1.606465|2.457564|2.022877|2.233759|2.033210|2.462211|2.073335|4.142871|2.512629|1.800592|2.664251|2.779747|0.079211|2.336780|2.041510|4.545511|0.105235|0.085464|3.579655|4.232902|3.592611|2.816114|2.686445|2.912054|3.797642|8.711421|0.169099|7.496200|12.479578|36.858105|
|1.476779|1.582049|2.413239|1.998609|2.192931|1.976509|2.399355|1.996988|3.976214|2.415179|1.722602|2.636522|2.781624|0.076966|2.384031|2.042862|4.728046|0.107725|0.092070|3.761104|4.864334|4.385360|3.281264|3.090146|3.231481|4.259664|10.337551|0.207050|6.528270|7.621185|12.480027|36.858105|
|1.562897|1.679625|2.558372|2.151031|2.326244|2.049150|2.498991|2.019387|3.971178|2.422876|1.698233|2.824529|3.131093|0.086539|2.702767|2.257751|5.571705|0.122113|0.108033|4.835482|7.317188|6.068834|4.237608|4.053392|4.351196|6.390071|16.948792|0.261348|7.750562|6.561016|7.570622|12.498627|36.858105|
|17.574752|8.873743|7.611259|4.345413|3.497953|3.638859|6.341699|2.946928|4.522151|3.949939|2.409130|2.802370|2.703200|0.072586|3.095834|3.994436|3.064685|0.059073|0.062586|2.037744|1.764317|1.737331|1.793181|1.662764|1.685675|1.643489|2.235839|0.046511|1.653620|1.538220|1.380564|1.374384|1.454090|0.500000|
|17.557834|8.785301|9.363887|5.677590|4.372675|4.319250|7.257834|3.347022|5.170096|4.278775|2.564774|3.434873|3.283558|0.084666|3.946078|5.188255|3.653908|0.069475|0.076042|2.361692|2.018606|2.014725|2.092925|1.897469|1.899898|1.846109|2.525637|0.052995|1.840550|1.696384|1.514148|1.522616|1.622467|0.301126|0.500000|
|17.595638|8.830676|9.457805|4.975386|4.205092|4.735281|8.847624|3.769537|5.545278|5.136127|3.007539|3.217435|2.919352|0.076850|3.232919|4.067594|3.282428|0.064247|0.067341|2.116189|1.832517|1.813734|1.839875|1.675828|1.689065|1.673332|2.352811|0.049597|1.741191|1.636952|1.459709|1.451412|1.521378|0.301197|0.300811|0.500000|
|8.801128|17.606996|12.566371|7.124852|4.822732|4.583650|7.983174|3.404788|5.249056|4.277456|2.537907|3.672482|3.717170|0.103176|4.389740|6.800652|3.922034|0.074045|0.077575|2.604877|2.157152|2.059491|2.114237|1.963094|2.045883|2.003158|2.696520|0.055506|2.026250|1.841209|1.617769|1.595910|1.712120|0.211726|0.210253|0.172957|0.500000|
|8.818711|17.640627|12.640328|5.833580|4.577573|5.055382|10.150095|3.832402|5.619976|5.106820|2.952654|3.399074|3.203577|0.089633|3.458396|4.708511|3.466561|0.067673|0.068305|2.282608|1.932087|1.844621|1.853417|1.719901|1.788169|1.785990|2.485633|0.051562|1.892587|1.762696|1.549506|1.512521|1.592675|0.212687|0.172680|0.211244|0.303086|0.500000|
|3.801629|4.145728|6.896929|4.246557|4.858439|7.579162|10.633586|9.511221|10.868659|26.059869|8.954581|3.801911|3.028604|0.081902|2.844665|3.183294|3.472030|0.072904|0.068800|2.175247|1.907818|1.843678|1.761444|1.592071|1.629315|1.698440|2.598304|0.055831|1.997681|1.967107|1.714551|1.653430|1.671092|0.090637|0.095449|0.121875|0.095316|0.120847|0.500000|
|2.644971|2.769668|4.306470|2.883820|3.291958|4.269193|5.520046|5.778163|8.819145|12.559420|17.639434|2.915453|2.394199|0.065115|2.214242|2.352647|2.913373|0.062464|0.058035|1.862784|1.689317|1.642646|1.550866|1.410575|1.436556|1.512051|2.358260|0.050931|1.817109|1.848767|1.638617|1.570429|1.550521|0.066232|0.068651|0.082460|0.067519|0.080215|0.231142|0.500000|
|2.572230|2.671949|4.299374|3.025100|3.630118|4.594626|5.415433|6.909978|11.955371|12.373405|17.610866|3.359117|2.652421|0.070453|2.403735|2.468920|3.283410|0.071648|0.066064|2.050545|1.869564|1.837489|1.712753|1.533526|1.548214|1.642201|2.633317|0.057876|2.007557|2.059199|1.816908|1.754840|1.721017|0.063499|0.068925|0.079219|0.065895|0.074467|0.186398|0.300523|0.500000|
|2.465691|2.672614|4.302824|3.021848|3.620355|4.586201|5.421332|6.886101|11.893416|12.369503|17.608370|3.345230|2.685237|0.073819|2.379134|2.468368|3.289445|0.072250|0.064442|2.085416|1.888001|1.810057|1.675847|1.519336|1.560435|1.671147|2.688530|0.058404|2.110506|2.183882|1.900451|1.792725|1.751627|0.061464|0.064992|0.074288|0.066588|0.076394|0.186557|0.300550|0.300897|0.500000|
|2.905120|3.356207|6.102839|5.741074|8.949505|6.597388|6.369026|6.211420|13.596414|5.929153|3.650285|17.588641|8.785540|0.218366|5.470766|4.791358|9.344586|0.225022|0.162036|4.726179|3.737031|3.393795|2.988143|2.557992|2.685864|2.982279|5.167050|0.115482|4.059126|3.740570|2.927411|2.818814|2.946108|0.069892|0.082186|0.079992|0.089599|0.086473|0.106544|0.085165|0.099450|0.103217|0.500000|
|3.148116|3.446785|6.222743|6.077886|8.917812|6.163016|6.230719|5.444977|11.033795|5.419831|3.337119|17.485664|8.823075|0.173903|6.577567|5.249517|9.991527|0.211843|0.211342|4.664340|3.758246|3.725437|3.382916|2.758004|2.763119|2.952116|4.885848|0.111679|3.481459|3.162350|2.621875|2.662441|2.836018|0.074535|0.093200|0.086709|0.091587|0.085192|0.100013|0.079387|0.094856|0.089549|0.303253|0.500000|
|3.162713|3.575314|5.584179|5.600673|4.925083|3.636540|4.635324|2.975185|5.294622|3.414867|2.155776|5.455176|8.743943|0.208649|17.560217|8.849980|9.432928|0.142911|0.186326|6.460441|4.423872|4.123738|4.472998|3.888147|4.139679|3.881122|4.746105|0.095561|3.314455|2.708554|2.330964|2.397458|2.783811|0.078610|0.096613|0.079013|0.109617|0.085586|0.068463|0.054817|0.058880|0.058716|0.122467|0.137997|0.500000|
|3.582363|3.867946|6.392518|6.702854|6.210859|4.371501|5.386808|3.504587|6.235247|3.923910|2.438513|6.951744|8.883587|0.173464|17.522466|8.825208|9.329592|0.149486|0.216443|5.157703|3.897331|3.961062|4.165977|3.378521|3.336663|3.242827|4.436079|0.094350|3.040745|2.601889|2.248119|2.335768|2.630110|0.085667|0.113849|0.091389|0.111534|0.090087|0.078042|0.061338|0.067715|0.065065|0.140268|0.198426|0.301590|0.500000|
|5.340358|6.179274|9.084121|8.847510|5.730787|4.447611|6.368145|3.331579|5.484865|3.914973|2.373811|4.831732|5.532268|0.139071|8.870382|17.584968|5.558270|0.097891|0.113525|3.581847|2.829169|2.749265|2.917806|2.616383|2.684907|2.562190|3.355509|0.069265|2.427635|2.127998|1.860080|1.879883|2.074959|0.125654|0.174707|0.121337|0.204072|0.129946|0.081986|0.061319|0.063918|0.062772|0.107563|0.123077|0.208741|0.222400|0.500000|
|4.282502|5.647100|8.756331|8.908229|6.009878|4.544638|6.328326|3.415591|5.678897|3.969137|2.409287|5.180127|6.525704|0.191712|8.780913|17.537622|6.064405|0.106935|0.113928|4.055820|3.059246|2.798777|2.874301|2.646776|2.861945|2.801139|3.655497|0.073965|2.752058|2.369252|2.027645|2.005193|2.222642|0.104700|0.123645|0.101591|0.193062|0.130642|0.082351|0.061875|0.063659|0.065295|0.120162|0.119823|0.220965|0.174021|0.303714|0.500000|
|2.318133|2.566348|3.966184|3.653268|3.663808|2.890794|3.572360|2.563828|4.793455|2.970468|1.949475|4.526880|6.826514|0.181427|6.532315|4.473258|12.545055|0.181142|0.224497|17.741275|8.931335|6.818278|6.883066|5.971756|7.255785|7.257546|7.475851|0.139379|4.798498|3.525408|3.020072|3.196271|4.046563|0.058934|0.068739|0.060105|0.075924|0.064663|0.058285|0.049392|0.053784|0.054279|0.114053|0.118755|0.230233|0.157616|0.109849|0.122400|0.500000|
|2.214236|2.512663|3.952019|3.594208|3.781322|3.022366|3.658759|2.740169|5.221456|3.150284|2.079352|4.805953|6.998005|0.226032|5.342284|4.078166|12.430874|0.215583|0.180688|17.684368|8.681343|5.442600|4.653772|4.299045|5.431743|6.905920|9.243892|0.161931|7.197376|4.674791|3.685764|3.657536|4.563243|0.056256|0.063942|0.058098|0.073413|0.064816|0.061104|0.052273|0.056791|0.059055|0.132242|0.118308|0.161308|0.124560|0.096122|0.116301|0.306312|0.500000|
|1.708248|1.800489|2.732204|2.334245|2.474765|2.130327|2.616217|2.044591|3.959302|2.439141|1.681673|3.015494|3.441773|0.088839|3.178380|2.530504|6.434624|0.127755|0.142006|5.471350|8.822202|17.618456|8.964666|6.893397|5.712137|6.793009|9.730244|0.196759|4.567841|3.776549|3.749650|4.893037|6.973613|0.043991|0.050394|0.045874|0.051230|0.046465|0.047132|0.042760|0.047778|0.047060|0.081846|0.088058|0.092990|0.090268|0.066101|0.067182|0.140025|0.122465|0.500000|
|1.978178|2.088855|3.250154|2.852758|3.101619|2.591882|3.111707|2.467387|4.841465|2.873123|1.953455|3.991886|4.556849|0.110071|4.076337|3.071923|9.523361|0.186818|0.241435|6.793684|8.716926|17.485505|8.746403|5.474187|4.798013|5.456891|9.430132|0.226234|4.690277|3.874036|3.537259|4.271963|5.369018|0.050149|0.058869|0.053226|0.058969|0.053248|0.055072|0.049070|0.055815|0.054275|0.105587|0.121765|0.114674|0.119838|0.079083|0.078969|0.166304|0.139752|0.306203|0.500000|
|1.863180|1.923127|2.872557|2.461122|2.512008|2.143756|2.687693|2.000293|3.768791|2.398682|1.629540|2.949313|3.415233|0.085033|3.522064|2.766640|5.887292|0.107309|0.141853|4.671135|5.473226|8.911763|17.589918|8.816273|5.487005|4.837000|5.597695|0.115487|3.172967|2.690258|2.585183|3.041017|3.758977|0.048072|0.056222|0.049503|0.055199|0.048785|0.047022|0.041772|0.046319|0.044776|0.075826|0.087768|0.106224|0.105662|0.075113|0.071880|0.140217|0.103634|0.220555|0.214170|0.500000|
|2.162651|2.274591|3.434401|3.047803|3.050663|2.503005|3.132922|2.263844|4.226783|2.671611|1.778226|3.635214|4.597773|0.111926|4.982315|3.611166|8.084263|0.132762|0.198214|6.702138|6.598798|8.730973|17.507203|8.810990|6.686236|5.583321|6.014415|0.121056|3.530231|2.858720|2.619873|2.945534|3.672078|0.055319|0.065681|0.056578|0.066274|0.056931|0.052566|0.045388|0.050005|0.048805|0.090352|0.105478|0.161266|0.147137|0.096668|0.093288|0.233812|0.137925|0.174091|0.210207|0.305346|0.500000|
|1.617492|1.695500|2.492744|2.099411|2.121497|1.841048|2.335697|1.729382|3.243650|2.101344|1.440142|2.440543|2.863582|0.076145|2.871899|2.363283|4.790838|0.089572|0.102866|4.318661|5.605119|6.794316|8.870119|17.530191|8.852426|6.724752|5.735570|0.107002|3.294716|2.734111|2.729498|3.223234|4.244019|0.042336|0.047878|0.042825|0.049188|0.043738|0.041363|0.037181|0.040470|0.040075|0.064853|0.069232|0.089094|0.080303|0.063520|0.064246|0.128879|0.102979|0.203573|0.139776|0.216536|0.173720|0.500000|
|1.774938|1.854493|2.696110|2.283409|2.242467|1.925835|2.476052|1.770452|3.267776|2.150887|1.455676|2.527939|3.040259|0.080241|3.247718|2.661941|4.861872|0.087174|0.105590|4.318606|4.790726|5.493689|8.841096|17.588471|8.840396|5.477832|4.788822|0.091168|2.918882|2.418894|2.332929|2.628766|3.294816|0.046584|0.053101|0.046406|0.054526|0.047341|0.042727|0.037709|0.040718|0.040195|0.065456|0.071262|0.105189|0.091065|0.072988|0.072386|0.142372|0.102785|0.141145|0.122916|0.210872|0.215594|0.304379|0.500000|
|1.658703|1.778633|2.593304|2.186062|2.166230|1.871478|2.398971|1.734350|3.216301|2.110044|1.435033|2.451092|2.987305|0.083898|2.990692|2.515888|4.770334|0.087816|0.095049|4.713015|5.473028|4.862833|5.492031|8.832024|17.589765|8.933762|5.559379|0.097449|3.536989|2.807136|2.721430|2.984971|3.912690|0.043682|0.048532|0.043428|0.052501|0.046181|0.041805|0.037156|0.039727|0.040203|0.065595|0.066576|0.096425|0.078878|0.066691|0.071302|0.146813|0.122915|0.129080|0.106529|0.123403|0.137664|0.217142|0.210312|0.500000|
|1.952134|2.117822|3.120021|2.706477|2.641790|2.213266|2.828621|2.002751|3.694734|2.401208|1.605739|3.021198|3.927699|0.109699|4.061093|3.252812|6.280988|0.108238|0.123690|6.697634|6.513619|5.530693|6.641668|8.806140|17.543799|8.729164|5.931676|0.106001|3.810639|2.929608|2.694102|2.896729|3.736057|0.050933|0.057601|0.050554|0.063231|0.054204|0.047648|0.041356|0.044299|0.044763|0.078716|0.080989|0.140259|0.104116|0.085225|0.092353|0.251134|0.166449|0.130128|0.123086|0.137265|0.191872|0.173637|0.216346|0.306363|0.500000|
|1.753395|1.926952|2.890989|2.475957|2.537121|2.166071|2.709921|2.026066|3.829832|2.425643|1.648976|2.988423|3.722005|0.109822|3.359753|2.779023|6.270427|0.119292|0.114058|7.118281|8.747119|5.470075|4.818448|5.471963|8.777057|17.545929|9.160748|0.140536|6.207996|4.234103|3.871672|4.054905|5.715726|0.045610|0.050633|0.046229|0.056360|0.050412|0.047456|0.042197|0.045407|0.046862|0.082890|0.078822|0.104581|0.085241|0.070328|0.079547|0.183183|0.211596|0.139141|0.122247|0.106514|0.125130|0.138556|0.123071|0.213522|0.213173|0.500000|
|1.608798|1.730543|2.585742|2.189125|2.264871|1.961903|2.451300|1.864744|3.551497|2.248280|1.547150|2.671424|3.172717|0.088658|2.924594|2.416368|5.504801|0.107502|0.107673|5.558939|8.853075|6.795250|5.669939|6.819936|8.966524|17.626324|9.634756|0.150316|5.304560|3.993914|4.013880|4.736566|7.555114|0.041915|0.046766|0.042771|0.050061|0.045210|0.043851|0.039659|0.043128|0.043786|0.073876|0.073293|0.089115|0.077845|0.062509|0.067244|0.144955|0.142618|0.200450|0.139387|0.127474|0.130401|0.199621|0.140085|0.222684|0.174373|0.303612|0.500000|
|1.709755|1.896374|2.909745|2.465524|2.658789|2.317483|2.823885|2.250385|4.386752|2.677694|1.849400|3.213831|3.711612|0.112524|3.045252|2.594033|6.206870|0.135729|0.107729|5.780125|6.559130|4.409811|3.499506|3.457733|4.224553|6.252327|12.335045|0.181968|17.630607|8.742078|6.712204|5.770839|7.160684|0.044143|0.048605|0.045859|0.054215|0.050400|0.051434|0.046784|0.050849|0.053721|0.096010|0.083578|0.087463|0.077522|0.064210|0.073596|0.127615|0.189966|0.116612|0.112104|0.083301|0.092692|0.092480|0.081729|0.106954|0.110909|0.210452|0.161844|0.500000|
|1.980455|2.227706|3.535724|3.086033|3.470095|2.929063|3.450861|2.833749|5.656087|3.259671|2.213931|4.495641|5.234857|0.161878|3.842719|3.180050|9.116321|0.221714|0.143160|7.536854|6.829524|4.675168|3.649226|3.338274|3.887982|5.245832|12.189262|0.218011|17.678123|8.887929|5.500479|4.895378|5.602935|0.050329|0.056316|0.053239|0.063140|0.058772|0.061777|0.055016|0.060754|0.064446|0.140609|0.112971|0.105738|0.096015|0.076175|0.088793|0.149272|0.260469|0.115077|0.128485|0.086787|0.101256|0.086195|0.079972|0.094139|0.107783|0.158854|0.126725|0.302173|0.500000|
|1.650735|1.829115|2.839741|2.345433|2.632908|2.396526|2.866234|2.452737|4.937122|2.936199|2.086088|3.151549|3.257594|0.097374|2.617270|2.324833|5.068134|0.120381|0.090219|3.879066|4.025855|3.244418|2.633678|2.493720|2.787355|3.554523|7.568191|0.147318|8.988817|17.579257|8.788509|5.522248|4.930914|0.042461|0.046293|0.045104|0.051078|0.049394|0.055294|0.052234|0.057388|0.062291|0.100829|0.082245|0.071330|0.067914|0.057493|0.065054|0.089129|0.119889|0.087576|0.090313|0.066104|0.071132|0.067648|0.061231|0.071756|0.075095|0.106619|0.096170|0.213966|0.217008|0.500000|
|1.732330|1.896708|2.989174|2.501234|2.887641|2.600455|3.040065|2.700337|5.624458|3.171448|2.257359|3.625598|3.616688|0.102198|2.844162|2.454032|5.983268|0.153312|0.108657|4.257072|4.552138|3.845778|2.968681|2.677585|2.871157|3.648411|9.291101|0.214598|8.868132|17.506388|8.825322|6.757485|5.662190|0.044153|0.049062|0.047628|0.052468|0.050627|0.058900|0.055749|0.063410|0.066792|0.117504|0.098443|0.076022|0.075717|0.060754|0.066702|0.095396|0.121866|0.103642|0.112969|0.075271|0.079621|0.072685|0.065070|0.071988|0.076654|0.102378|0.098804|0.172924|0.217796|0.304299|0.500000|
|1.420318|1.541588|2.335124|1.911663|2.078621|1.896780|2.324982|1.916681|3.771636|2.342264|1.674851|2.433412|2.580074|0.074629|2.205569|1.946881|4.132951|0.092808|0.077483|3.360650|3.949512|3.297756|2.666447|2.628219|2.912729|3.799729|7.544872|0.137359|6.675454|8.844132|17.540978|8.852873|6.779357|0.036934|0.040190|0.038689|0.043373|0.041443|0.044750|0.042660|0.046630|0.049067|0.073444|0.065819|0.061874|0.058484|0.049452|0.054325|0.080305|0.098190|0.095766|0.087685|0.067692|0.068914|0.074576|0.063714|0.077327|0.074602|0.111236|0.113458|0.194016|0.138362|0.215670|0.173549|0.500000|
|1.419628|1.530996|2.337561|1.901668|2.109280|1.953521|2.367144|2.024715|4.062777|2.477526|1.800934|2.481523|2.518979|0.071380|2.134752|1.893207|4.007289|0.092902|0.076360|3.047060|3.475170|3.085319|2.482212|2.356563|2.507040|3.132810|6.597723|0.135860|5.489177|8.857791|17.602602|8.831703|5.512078|0.036756|0.040121|0.039056|0.042553|0.041225|0.046796|0.045579|0.050677|0.053109|0.076224|0.068278|0.058577|0.057468|0.048138|0.052068|0.072811|0.086707|0.089469|0.086250|0.064450|0.064697|0.066628|0.057752|0.065574|0.065119|0.088205|0.091380|0.137805|0.123897|0.208640|0.216901|0.303788|0.500000|
|1.366613|1.454707|2.195760|1.799949|1.952782|1.778050|2.181907|1.796886|3.541068|2.199306|1.577441|2.298591|2.418026|0.066911|2.124399|1.843888|4.002179|0.088879|0.079136|3.191152|4.059100|3.817108|2.991837|2.894308|2.985845|3.792720|7.564169|0.149410|4.898176|5.522609|8.794001|17.580279|9.006955|0.035524|0.039123|0.037333|0.040797|0.038734|0.042043|0.040248|0.044675|0.045495|0.067522|0.064656|0.059690|0.058108|0.047615|0.050406|0.077861|0.086281|0.121721|0.101859|0.078498|0.074099|0.085927|0.069188|0.078548|0.073780|0.100233|0.121145|0.129404|0.107821|0.123326|0.138427|0.215749|0.208353|0.500000|
|1.510489|1.608660|2.468957|2.045444|2.272166|2.054093|2.472832|2.097447|4.226945|2.527710|1.811544|2.758680|2.837538|0.076869|2.422698|2.067894|4.854920|0.113022|0.096644|3.663006|4.610694|4.456813|3.294758|2.983143|3.015891|3.824568|9.359628|0.220609|5.683033|6.755908|8.790476|17.511745|8.843139|0.038889|0.043371|0.041453|0.044769|0.042613|0.047767|0.045650|0.051765|0.052242|0.082136|0.079025|0.066702|0.066928|0.052940|0.055674|0.086569|0.096509|0.137758|0.127949|0.086598|0.082559|0.085846|0.071028|0.076378|0.076053|0.099087|0.114394|0.132494|0.127462|0.138201|0.195504|0.173239|0.214866|0.304309|0.500000|
|1.536711|1.634526|2.475171|2.077866|2.228225|1.963226|2.408062|1.926529|3.765258|2.320276|1.625580|2.685018|2.974120|0.080424|2.644435|2.197109|5.296912|0.112781|0.107336|4.534580|7.047596|7.029362|4.805712|4.567133|4.560312|6.277915|12.181060|0.219271|5.620184|4.885761|5.506255|8.808592|17.709776|0.039777|0.044603|0.041534|0.046307|0.042856|0.044614|0.041370|0.046005|0.046193|0.076186|0.076303|0.076153|0.072821|0.056795|0.059571|0.109965|0.113548|0.266144|0.165724|0.121145|0.110005|0.139489|0.101079|0.113331|0.105416|0.143754|0.219134|0.146456|0.125460|0.107993|0.125876|0.139933|0.123346|0.216456|0.212789|0.500000|
|1.509151|1.628289|2.457076|2.053959|2.189103|1.935909|2.386819|1.895075|3.681380|2.290617|1.603451|2.604590|2.928369|0.082859|2.565819|2.174756|5.021765|0.106985|0.095892|4.542734|6.540463|5.123009|3.904233|4.003791|4.565371|6.947073|12.302350|0.183125|7.266378|5.930750|6.933956|8.830749|17.668769|0.039221|0.043363|0.040641|0.046402|0.043061|0.044167|0.040906|0.044812|0.046017|0.075210|0.071402|0.074509|0.068403|0.055633|0.060362|0.108590|0.124742|0.157918|0.122233|0.095249|0.095064|0.117168|0.091113|0.118843|0.107492|0.185405|0.247527|0.223767|0.146620|0.133113|0.134339|0.202910|0.140739|0.213705|0.173367|0.301437|0.500000|
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