Version2.1
2021-01-08T22:17:16Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
31-Oct-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H](c4ccccc4)[NH3+] C49089535
RHF
6-31G(d)
(6D,7F)
CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H](c4ccccc4)[NH3+]
C01[X(C23H26N7O3)]
171
C1
547
CCn1c(nc2c1cc(OC[C@H](c1ccccc1)[NH3+])nc2C#CC(O)(C)C)c1nonc1N
CCn1c(nc2c1cc(OC[C@H](c1ccccc1)[NH3+])nc2C#CC(O)(C)C)c1nonc1N
CCn1c2cc(OC[C@@H]([NH3+])c3ccccc3)nc(C#CC(C)(C)O)c2nc1c4nonc4N
InChIKey=NPRGDRYIMFLLIG-OAHLLOKOSA-O
InChI=1S/C23H25N7O3/c1-4-30-17-12-18(32-13-15(24)14-8-6-5-7-9-14)26-16(10-11-23(2,3)31)19(17)27-22(30)20-21(25)29-33-28-20/h5-9,12,15,31H,4,13,24H2,1-3H3,(H2,25,29)/p+1/t15-/m1/s1
InChI=1/C23H25N7O3/c1-4-30-17-12-18(32-13-15(24)14-8-6-5-7-9-14)26-16(10-11-23(2,3)31)19(17)27-22(30)20-21(25)29-33-28-20/h5-9,12,15,31H,4,13,24H2,1-3H3,(H2,25,29)/p+1/t15-/m1/s1/fC23H26N7O3/h24H,25H2/q+1
CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H](c4ccccc4)[NH3+]
C01[X(C23H26N7O3)]
171
C01
547
CCn1c(nc2c1cc(OC[C@H](c1ccccc1)[NH3+])nc2C#CC(O)(C)C)c1nonc1N
CCN1[C]([N][C]2[C]1[CH][C]([N][C]2C#CC(O)(C)C)OC[C@H]([C]1[CH][CH][CH][CH][CH]1)[NH3])[C]1[N]O[N][C]1N
CCN1[C]2[CH][C]([N][C](C#CC(C)(C)O)[C]2[N][C]1[C]3[N]O[N][C]3N)OC[C@@H]([NH3])[C]4[CH][CH][CH][CH][CH]4
InChIKey=PTLWJHJJFMWSNT-OAHLLOKOSA-N
InChI=1S/C23H26N7O3/c1-4-30-17-12-18(32-13-15(24)14-8-6-5-7-9-14)26-16(10-11-23(2,3)31)19(17)27-22(30)20-21(25)29-33-28-20/h5-9,12,15,31H,4,13H2,1-3,24H3,(H2,25,29)/t15-/m1/s1
InChI=1/C23H26N7O3/c1-4-30-17-12-18(32-13-15(24)14-8-6-5-7-9-14)26-16(10-11-23(2,3)31)19(17)27-22(30)20-21(25)29-33-28-20/h5-9,12,15,31H,4,13H2,1-3,24H3,(H2,25,29)/t15-/m1/s1/f/h25H2
3163.0668360902
-1491.4977257
1-A
22595.9890
118
429
547
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10.08908
19.9481 -6.3764 -3.4477
21.2243
|XX|YY|ZZ|XY|XZ|YZ|
-83.3234 -121.0932 -180.7143 -47.3455 -16.6878 10.9492
|XX|YY|ZZ|XY|XZ|YZ|
45.0535 7.2838 -52.3373 -47.3455 -16.6878 10.9492
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
1045.8090 108.9224 -21.3168 35.3862 -57.1740 -32.9904 54.7265 -26.8634 -23.6822 15.6310
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-18137.7538 -5465.2487 -629.9554 -1207.2849 66.4811 -400.7747 147.9473 -118.1104 47.5150 -4152.6334 -3564.2730 -1288.1286 56.8522 -128.4158 -100.6725
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448.20971
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
11.0286 13.1380 19.2147 24.3631 28.5409 38.2339 42.5576 50.6341 70.4336 83.9907 91.6553 95.7262 119.5770 132.3833 161.2336 167.1418 188.4033 192.2663 217.7776 223.4426 240.5618 256.4540 265.0699 265.4525 275.6255 300.6191 304.4458 307.8855 309.7439 330.6925 347.1606 349.8043 364.1307 365.1910 383.2791 439.2788 441.7898 453.0471 460.9673 466.7639 482.0314 508.0761 534.3570 543.9916 550.4422 587.5716 590.0810 622.7739 641.4364 649.5546 654.5931 664.4205 676.8649 695.7070 738.5488 742.6251 774.5605 775.8999 788.5173 795.1846 797.4231 823.4427 833.0622 853.0540 858.3695 872.6310 876.7842 915.0111 927.1263 940.6940 957.9299 974.8939 1006.7201 1015.6177 1027.4426 1038.6919 1053.7597 1076.4018 1081.7136 1089.6469 1112.3824 1114.6319 1123.5580 1125.9982 1130.1142 1149.4997 1151.0555 1170.3571 1184.4237 1193.1107 1193.7629 1208.9760 1228.0728 1239.2193 1259.3126 1268.3705 1279.2067 1291.0201 1308.8555 1310.0156 1313.6958 1318.3341 1348.2020 1351.9150 1354.4160 1386.4755 1403.3403 1412.9545 1450.5974 1454.4596 1492.0318 1501.8341 1523.3145 1533.0674 1536.1678 1554.3859 1557.5998 1572.0812 1573.3519 1573.6041 1596.0107 1616.5494 1626.0383 1626.9965 1627.0285 1633.0564 1639.5665 1640.8948 1645.4768 1650.4162 1653.3233 1660.0491 1662.9084 1673.2191 1694.7238 1762.5271 1785.3464 1792.6771 1796.6818 1804.2516 1816.6732 1820.2591 1829.0524 1896.8613 2554.1421 3207.6130 3214.2330 3218.3788 3263.4980 3275.6902 3280.7242 3281.6791 3283.2165 3304.5866 3307.3660 3307.8298 3308.7236 3336.9292 3354.0453 3358.7997 3361.6450 3384.9930 3396.4425 3406.8424 3418.6454 3624.9807 3730.5252 3751.1894 3807.0718 3924.4743 4086.5729
3.3919 4.6855 4.5172 5.2476 5.3908 5.4351 4.4106 4.6135 4.1775 3.1523 5.0801 4.5126 4.5141 4.3523 4.7805 4.5768 5.1045 5.9149 3.2730 1.2933 1.3639 5.4900 1.0292 2.2199 4.2528 1.0610 3.2707 1.2964 2.5592 3.1724 3.6856 4.0062 2.6298 5.4551 2.6657 1.8707 3.4524 2.8819 4.5053 3.3268 4.5055 4.7184 3.5377 3.9199 3.8599 3.3495 1.5625 4.6014 5.4903 6.5902 7.2018 5.3910 6.3140 6.3489 5.0517 5.1582 6.5765 2.1058 8.7584 5.2457 4.7310 3.2212 5.2078 9.7760 1.6200 1.3912 4.6200 3.6646 1.8997 5.0599 1.2487 2.7188 11.1751 1.5188 1.2277 2.5564 1.3755 2.1376 3.2587 5.7959 1.4777 2.3591 1.3008 4.9681 2.4372 4.0541 1.3602 1.9849 2.9628 1.8353 2.6969 1.8861 2.2304 8.7888 1.9471 1.6903 1.9694 1.9133 1.2143 5.1354 3.3213 1.6245 3.0424 1.7525 2.6861 3.5504 1.2260 7.4856 1.7783 1.6020 1.2962 1.8720 1.3855 1.6762 1.8617 1.2727 2.7377 1.9043 1.2622 1.3727 4.6670 3.9152 1.0481 1.0519 2.0625 1.0600 1.1718 1.0602 2.7380 1.2422 1.1016 1.1278 1.3130 2.1521 8.6592 4.2755 5.0504 9.0760 3.4400 4.3752 1.1059 1.8673 1.0513 9.3681 11.9763 1.0400 1.0399 1.0378 1.0726 1.0990 1.0592 1.1033 1.0986 1.1045 1.1050 1.0904 1.1011 1.1083 1.0982 1.0915 1.0913 1.0911 1.0953 1.0990 1.0946 1.0324 1.0941 1.0954 1.0476 1.1033 1.0665
0.0002 0.0005 0.0010 0.0018 0.0026 0.0047 0.0047 0.0070 0.0122 0.0131 0.0251 0.0244 0.0380 0.0449 0.0732 0.0753 0.1068 0.1288 0.0915 0.0380 0.0465 0.2127 0.0426 0.0922 0.1904 0.0565 0.1786 0.0724 0.1447 0.2044 0.2617 0.2888 0.2054 0.4286 0.2307 0.2127 0.3970 0.3485 0.5640 0.4270 0.6168 0.7176 0.5952 0.6835 0.6890 0.6813 0.3206 1.0515 1.3309 1.6383 1.8182 1.4022 1.7044 1.8105 1.6235 1.6761 2.3246 0.7469 3.2085 1.9543 1.7725 1.2869 2.1294 4.1915 0.7032 0.6242 2.0926 1.8077 0.9621 2.6381 0.6751 1.5225 6.6730 0.9230 0.7636 1.6250 0.8999 1.4592 2.2465 4.0545 1.0773 1.7268 0.9675 3.7112 1.8340 3.1562 1.0618 1.6018 2.4489 1.5393 2.2644 1.6242 1.9819 7.9520 1.8193 1.6021 1.8987 1.8789 1.2256 5.1925 3.3771 1.6635 3.2582 1.8871 2.9032 4.0212 1.4225 8.8050 2.2047 1.9967 1.7001 2.4877 1.8942 2.3211 2.5884 1.8118 3.9134 2.7729 1.8409 2.0027 7.0042 6.0281 1.6328 1.6407 3.2168 1.6656 1.8560 1.6819 4.3679 1.9935 1.7741 1.8312 2.1393 3.5500 14.6530 7.8254 9.4846 17.1850 6.5426 8.3915 2.1503 3.6452 2.0722 19.8596 46.0323 6.3046 6.3300 6.3334 6.7308 6.9481 6.7166 7.0008 6.9772 7.1062 7.1218 7.0295 7.1021 7.2709 7.2790 7.2550 7.2663 7.3659 7.4443 7.5156 7.5372 7.9929 8.9714 9.0815 8.9456 10.0116 10.4939
0.5246 2.7476 2.6336 0.7975 0.7079 0.2150 3.7753 5.3067 3.6817 0.9766 4.6099 1.6899 3.7937 1.7369 2.1566 0.9282 2.3159 14.6416 19.5792 5.9679 0.5882 1.5617 4.8608 11.4834 3.2993 122.6111 9.6299 1.8659 12.3828 7.5813 12.1933 0.9809 14.9790 3.3398 0.6740 17.4145 4.4714 0.0290 20.1021 7.3234 6.3512 11.7588 10.0967 15.8653 13.3247 16.9860 224.5474 11.1279 6.2830 12.3202 17.5061 12.1455 0.4965 5.3640 6.7100 8.3415 1.0037 32.4322 0.5797 9.9055 8.5560 14.2947 13.6232 12.8252 52.3477 9.4849 0.2927 7.7417 57.3917 0.6806 0.3502 28.4712 26.2204 0.0521 21.0472 11.5278 1.9108 15.5040 2.3992 1.5179 13.8522 77.8738 0.4073 56.0983 7.2722 38.0127 1.3523 12.2571 39.6978 10.8254 194.8981 33.9796 32.1738 152.9669 147.9134 34.6750 34.0077 1.4530 8.8016 70.4416 26.6878 25.9735 57.3133 30.4145 184.8138 357.6059 4.1486 25.0802 136.3979 5.6052 16.7221 71.9771 39.8120 8.7536 83.2426 5.8338 192.3581 1.1078 12.4111 17.8875 94.8336 289.9489 0.0163 1.2866 32.2555 9.8765 13.9926 0.7182 45.8553 200.5836 18.4544 12.9572 17.9102 6.0729 124.4166 14.7988 0.8716 227.0702 290.3840 14.4201 50.6149 106.5679 49.9753 199.2810 73.0665 10.9608 44.9344 18.9450 21.1334 5.1590 15.8801 31.0452 64.0717 16.4549 27.7392 1.7531 21.1558 6.9879 7.6509 10.3122 6.9987 1.2185 9.5829 6.5067 1.8756 66.6076 155.6761 99.4588 50.3096 110.7276 56.4601
0.1187 1.4812 3.1175 1.9363 1.9407 0.5774 0.3258 3.7569 1.2889 1.3770 1.8595 1.1410 1.9652 0.6820 1.5873 0.9014 4.8183 1.3252 0.4238 0.1038 0.1456 0.6902 0.0512 1.0247 0.6669 3.9482 0.2941 0.1375 0.1374 2.9223 1.5048 1.3983 3.4717 1.9927 0.9636 0.9045 0.6754 0.0655 4.6979 0.9342 2.0379 1.9453 1.1539 3.0588 0.5811 1.3559 1.7986 1.8208 6.7137 4.6830 2.5335 8.5353 6.6185 2.1538 5.4016 6.4381 0.3877 0.5906 3.6055 26.0665 3.0734 4.8860 4.2877 4.7766 0.5451 1.5604 8.5007 3.4501 2.0595 3.1227 2.1512 23.0574 13.4045 7.2727 2.0373 7.6803 0.8349 10.1576 36.0342 28.3213 4.5543 20.5138 2.3314 4.3870 8.8023 19.8365 0.3192 6.8615 7.4886 0.4395 5.3029 3.9864 2.6297 2.8451 4.5471 2.2205 2.6906 1.6950 7.8269 80.7993 17.1411 14.6023 8.4405 4.9792 50.6930 25.5137 24.7727 150.5638 42.6272 5.3847 5.5291 7.2715 9.3783 29.7081 49.8676 0.7985 37.2061 23.0411 5.2835 4.1678 198.0331 118.9635 25.7021 2.2302 2.7619 23.9840 26.0826 31.4658 17.5674 10.6086 1.6645 15.5475 5.0032 0.6254 67.1467 806.9419 5.5480 236.1181 143.4856 58.4630 15.8190 81.1501 6.1555 205.9569 1338.4339 3.2063 290.2864 112.0937 76.3754 9.6810 49.0859 97.3650 173.8335 35.1556 64.2075 31.4805 55.2508 23.1228 43.5558 49.3728 51.3992 83.8145 60.2056 260.3006 76.6482 92.0433 40.7517 39.8021 96.4819 33.7966 156.1353
0.7492 0.7499 0.7498 0.7499 0.7378 0.6105 0.6774 0.7488 0.7460 0.7046 0.7258 0.7405 0.7495 0.7491 0.7473 0.5150 0.4973 0.1705 0.1713 0.4932 0.4533 0.3895 0.6989 0.3281 0.6302 0.7492 0.7499 0.7399 0.3747 0.6109 0.2851 0.4975 0.7326 0.7427 0.7397 0.4800 0.2713 0.3481 0.7491 0.7479 0.6067 0.1271 0.0961 0.6071 0.4346 0.4949 0.3091 0.4525 0.7485 0.4324 0.5195 0.3937 0.7389 0.3903 0.7497 0.7495 0.7423 0.6590 0.6720 0.2969 0.3104 0.1129 0.4962 0.7244 0.5687 0.7209 0.7493 0.7066 0.6905 0.5297 0.7403 0.0238 0.1304 0.7494 0.4966 0.6606 0.3360 0.2385 0.4186 0.0938 0.2112 0.2101 0.7474 0.6464 0.1905 0.3866 0.3558 0.3165 0.3622 0.6843 0.6995 0.1116 0.7219 0.3252 0.1758 0.6256 0.4586 0.5698 0.5921 0.5253 0.7157 0.3271 0.7278 0.1913 0.2664 0.3619 0.2859 0.2600 0.1579 0.3868 0.6065 0.3999 0.3133 0.4315 0.3858 0.7437 0.4171 0.3053 0.5128 0.3123 0.4799 0.2685 0.7496 0.7458 0.5503 0.7475 0.5582 0.7459 0.5772 0.3435 0.6577 0.1828 0.7280 0.7491 0.2423 0.2252 0.7180 0.6716 0.2371 0.5514 0.5757 0.3804 0.7499 0.3404 0.3149 0.6906 0.0720 0.0515 0.1904 0.7497 0.0321 0.5683 0.7450 0.7496 0.7297 0.3442 0.6536 0.4208 0.3477 0.3414 0.5125 0.6395 0.7440 0.1156 0.2886 0.0529 0.7359 0.6620 0.1669 0.6656 0.3099
0.8566 0.8571 0.8570 0.8570 0.8491 0.7581 0.8077 0.8564 0.8545 0.8267 0.8411 0.8509 0.8568 0.8565 0.8554 0.6799 0.6643 0.2914 0.2925 0.6606 0.6238 0.5606 0.8228 0.4941 0.7731 0.8566 0.8571 0.8505 0.5451 0.7585 0.4437 0.6645 0.8456 0.8523 0.8504 0.6487 0.4268 0.5165 0.8566 0.8558 0.7552 0.2256 0.1754 0.7555 0.6059 0.6621 0.4723 0.6230 0.8562 0.6038 0.6837 0.5649 0.8498 0.5614 0.8569 0.8568 0.8521 0.7945 0.8038 0.4579 0.4738 0.2029 0.6633 0.8402 0.7251 0.8378 0.8567 0.8280 0.8169 0.6926 0.8508 0.0466 0.2307 0.8568 0.6637 0.7956 0.5030 0.3851 0.5902 0.1716 0.3487 0.3472 0.8554 0.7852 0.3200 0.5576 0.5248 0.4808 0.5318 0.8126 0.8232 0.2009 0.8385 0.4908 0.2991 0.7697 0.6288 0.7259 0.7438 0.6888 0.8343 0.4930 0.8425 0.3212 0.4207 0.5315 0.4447 0.4127 0.2728 0.5578 0.7551 0.5714 0.4771 0.6029 0.5568 0.8530 0.5887 0.4678 0.6779 0.4760 0.6486 0.4234 0.8569 0.8544 0.7099 0.8555 0.7165 0.8545 0.7319 0.5114 0.7935 0.3091 0.8426 0.8566 0.3901 0.3677 0.8358 0.8036 0.3833 0.7108 0.7308 0.5511 0.8571 0.5079 0.4790 0.8170 0.1343 0.0979 0.3200 0.8569 0.0621 0.7247 0.8538 0.8569 0.8437 0.5122 0.7905 0.5923 0.5160 0.5090 0.6777 0.7801 0.8532 0.2072 0.4479 0.1004 0.8478 0.7967 0.2860 0.7992 0.4732
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
6 6 7 6 6 6 7 6 6 7 6 6 6 7 8 7 7 6 6 6 6 6 8 8 6 6 1 6 6 6 6 6 6 7 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 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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
10553.7301 31422.0183 40781.3585
0.99996 -0.00829 -0.00140 0.00829 0.99997 -0.00072 0.00140 0.00070 1.00000
1
0.00821 0.00276 0.00212
0.17101 0.05744 0.04425
15.87 18.90 27.65 35.05 41.06 55.01 61.23 72.85 101.34 120.84 131.87 137.73 172.04 190.47 231.98 240.48 271.07 276.63 313.33 321.48 346.11 368.98 381.38 381.93 396.56 432.52 438.03 442.98 445.65 475.79 499.49 503.29 523.90 525.43 551.45 632.02 635.64 651.83 663.23 671.57 693.54 731.01 768.82 782.68 791.96 845.38 848.99 896.03 922.88 934.56 941.81 955.95 973.86 1000.97 1062.61 1068.47 1114.42 1116.35 1134.50 1144.09 1147.31 1184.75 1198.59 1227.35 1235.00 1255.52 1261.50 1316.50 1333.93 1353.45 1378.25 1402.65 1448.45 1461.25 1478.26 1494.45 1516.13 1548.70 1556.34 1567.76 1600.47 1603.71 1616.55 1620.06 1625.98 1653.87 1656.11 1683.88 1704.12 1716.62 1717.56 1739.45 1766.92 1782.96 1811.87 1824.90 1840.49 1857.49 1883.15 1884.82 1890.12 1896.79 1939.76 1945.10 1948.70 1994.83 2019.09 2032.93 2087.09 2092.64 2146.70 2160.80 2191.71 2205.74 2210.20 2236.41 2241.04 2261.87 2263.70 2264.07 2296.30 2325.85 2339.51 2340.89 2340.93 2349.60 2358.97 2360.88 2367.47 2374.58 2378.76 2388.44 2392.55 2407.39 2438.33 2535.88 2568.72 2579.26 2585.02 2595.92 2613.79 2618.95 2631.60 2729.16 3674.84 4615.04 4624.56 4630.53 4695.45 4712.99 4720.23 4721.60 4723.82 4754.56 4758.56 4759.23 4760.52 4801.10 4825.72 4832.56 4836.66 4870.25 4886.72 4901.69 4918.67 5215.54 5367.39 5397.12 5477.53 5646.44 5879.67
0.516899
0.546381
0.547325
0.451262
-1490.980826
-1490.951345
-1490.950401
-1491.046464
3.221969D-04
MUNgauss
RevisionA2.0
retrievium
08-Jan-2021
DUDE CCn1c2cc(nc(c2nc1c3c(non3)N)C#CC(C)(C)O)OC[C@H](c4ccccc4)[NH3+] C49089535
RHF
6-31G(d)
(6D,10F)
C1
448.209713
|X|Y|Z|
75.444676 128.035246 22.600633
60.213367
23
|36.858105|
|12.505538|36.858105|
|7.651436|12.995855|53.358707|
|5.701491|7.581142|19.013431|36.858105|
|5.029420|6.031138|10.281574|13.731209|36.858105|
|3.743612|4.231247|7.093846|8.221297|13.797460|36.858105|
|3.258174|3.662781|6.385899|6.987679|7.927413|14.545850|53.358707|
|3.405669|3.912938|7.380911|7.938809|6.825934|8.347883|19.506626|36.858105|
|4.298722|5.247425|11.765157|13.621850|7.846751|7.139499|11.035342|13.741602|36.858105|
|4.267275|5.219057|11.615105|8.407070|5.323140|4.729208|7.055404|7.572807|13.863193|53.358707|
|5.552895|7.415562|18.846178|8.740150|5.358663|4.326571|5.874510|5.477938|9.021396|20.177537|36.858105|
|4.961767|6.047989|10.285101|5.290059|3.851648|3.250361|4.428635|3.935346|5.411015|10.845879|13.020014|36.858105|
|3.627288|4.157931|6.711704|3.994157|3.096942|2.759853|3.885744|3.464265|4.386414|8.630169|7.310837|13.175456|36.858105|
|3.392583|3.729288|5.510527|3.294972|2.669014|2.380307|3.295999|2.831352|3.451016|6.150736|5.276211|8.675230|14.899398|53.358707|
|4.090406|4.415293|6.057624|3.444177|2.802456|2.430773|3.274070|2.751972|3.402899|5.818809|5.426733|9.118825|9.033339|19.112960|73.516695|
|5.515303|6.284000|8.620605|4.432026|3.449491|2.881111|3.814623|3.227248|4.199850|7.276725|7.824473|14.930257|8.673583|11.746709|25.779484|53.358707|
|3.033244|3.462452|5.744587|3.726709|2.941227|2.726763|3.980210|3.635532|4.393596|8.658630|6.031291|7.576679|14.023569|11.070432|9.867906|7.390502|53.358707|
|2.793752|3.122052|5.550122|5.099211|4.508558|5.322600|10.946481|13.269786|7.705593|8.452021|4.449915|3.500243|3.307994|3.690878|4.533861|3.913204|5.010701|36.858105|
|2.414103|2.651965|4.524675|3.898383|3.519752|4.044095|7.522172|7.261650|5.341421|6.665684|3.688962|3.092145|3.057731|3.465208|4.182195|3.507941|4.779139|16.037905|36.858105|
|2.057248|2.224332|3.651587|3.005899|2.763047|3.093755|5.323187|4.639923|3.820422|5.075329|2.979757|2.639808|2.706407|3.146918|3.753870|3.062055|4.294435|7.134614|12.850991|36.858105|
|1.956362|2.145241|3.488604|2.782800|2.521199|2.734098|4.515930|3.941194|3.477508|4.857964|2.899494|2.648020|2.808624|3.268785|3.820708|3.063247|4.621790|5.457049|7.736826|12.435059|36.858105|
|2.004905|2.113695|3.426659|2.756209|2.523699|2.762901|4.585255|3.942966|3.422714|4.691029|2.815289|2.556346|2.650862|3.125121|3.718703|2.999345|4.171175|5.462050|7.741193|12.433709|7.524107|36.858105|
|1.877550|2.017545|3.240282|2.694327|2.577942|2.959913|5.054866|4.053526|3.276565|4.192361|2.553042|2.264391|2.284297|2.710843|3.289911|2.684341|3.518058|5.686300|8.258193|13.523531|7.895118|7.893106|73.516695|
|3.220423|3.495019|5.359920|5.340075|8.138484|13.945190|11.391268|5.431854|4.722529|4.807288|3.333340|2.660398|2.310076|2.780820|3.725819|3.310117|3.106284|4.104522|3.354516|2.702219|2.398109|2.436383|4.773218|73.516695|
|2.647253|2.814057|4.306660|4.065273|5.265979|8.028109|9.917782|4.836471|3.943659|4.182623|2.829429|2.324602|2.078739|2.515926|3.323584|2.890338|2.848228|4.030543|3.419996|2.808527|2.438909|2.520682|5.157686|24.075432|36.858105|
|2.368913|2.474759|3.621378|3.235366|4.095483|5.259371|6.322784|3.508415|3.058667|3.410793|2.375454|2.011173|1.810777|2.230642|2.968090|2.553982|2.462133|3.053246|2.700619|2.319117|2.061657|2.117798|4.300026|14.558450|12.525377|36.858105|
|2.470493|2.521528|3.619451|3.191573|4.079345|4.951594|5.726768|3.271238|2.943689|3.313284|2.345607|1.995682|1.784056|2.211970|2.970112|2.562298|2.399261|2.822088|2.496377|2.153844|1.919835|2.004650|3.938004|13.331668|8.940138|17.638881|0.500000|
|2.006266|2.080157|3.036796|2.635954|3.142221|3.874731|5.062311|2.966319|2.575630|2.959677|2.047738|1.769667|1.623494|2.013119|2.656818|2.252211|2.229148|2.727806|2.501690|2.218175|1.969232|2.035203|4.226205|9.090994|7.398135|12.632288|0.247006|36.858105|
|1.862270|1.894262|2.720523|2.307891|2.704233|3.181897|4.134295|2.517809|2.241893|2.630130|1.840426|1.614115|1.486075|1.860675|2.464969|2.076602|2.029938|2.340367|2.175411|1.964775|1.753464|1.841825|3.724356|7.124836|5.140476|7.622173|0.205290|13.711528|36.858105|
|1.645231|1.671956|2.398656|2.003665|2.283820|2.639750|3.523950|2.210532|1.975075|2.358478|1.647008|1.462888|1.362516|1.714132|2.259276|1.885085|1.871373|2.108966|2.001362|1.848404|1.657582|1.742051|3.547687|5.613960|3.910364|5.039225|0.133599|7.912170|13.748858|36.858105|
|1.559742|1.602193|2.318621|1.935666|2.174538|2.529690|3.467685|2.194313|1.939633|2.326319|1.610209|1.433443|1.346474|1.690221|2.211295|1.836687|1.865925|2.136199|2.055423|1.921892|1.726392|1.792740|3.759552|5.255732|3.689509|4.444123|0.111070|6.855512|7.944268|13.760813|36.858105|
|1.640452|1.708989|2.503683|2.115876|2.381754|2.836363|3.960122|2.470982|2.142534|2.543731|1.742638|1.538310|1.445514|1.801272|2.345588|1.953881|2.016286|2.417485|2.323129|2.156645|1.930812|1.969206|4.277763|5.907429|4.303775|5.014870|0.116355|7.914965|6.875751|7.933811|13.731401|36.858105|
|1.854987|1.948194|2.876238|2.483824|2.870259|3.543969|4.893866|2.925024|2.496246|2.894769|1.976691|1.717068|1.595656|1.973624|2.578141|2.169464|2.218902|2.786288|2.609362|2.348905|2.087794|2.117618|4.600452|7.750555|6.145890|7.524660|0.154928|13.670029|7.929224|6.867990|7.937489|13.774287|36.858105|
|2.354062|2.516919|3.611410|3.176398|4.038708|4.870468|5.660106|3.252145|2.932609|3.307384|2.342230|1.994196|1.791087|2.214966|2.959983|2.547514|2.424440|2.810545|2.489237|2.149592|1.964909|1.941967|3.952088|12.811105|7.794416|12.457410|0.255092|7.675416|5.534154|4.127087|3.804031|4.322565|6.022680|53.358707|
|2.208947|2.396072|3.476355|3.045150|3.746487|4.549481|5.574826|3.241190|2.882476|3.270485|2.291909|1.958419|1.776520|2.191586|2.904939|2.485589|2.428310|2.858502|2.555472|2.218616|2.041915|1.974426|4.125327|10.966345|6.964427|9.006734|0.180491|7.099587|4.986857|3.964438|3.873300|4.645151|6.589146|25.674473|0.500000|
|2.194867|2.315959|3.255082|2.785432|3.454146|3.950365|4.661705|2.784938|2.564516|2.958377|2.119294|1.833686|1.654123|2.065325|2.770146|2.368527|2.229995|2.448263|2.200992|1.933312|1.781224|1.765971|3.555649|9.617138|5.707536|8.996424|0.225107|6.976057|5.698890|4.281638|3.833457|4.156174|5.402476|25.685107|0.325340|0.500000|
|2.645200|2.867797|4.087122|3.638260|4.843718|5.691393|6.139139|3.509466|3.239145|3.606103|2.585589|2.175476|1.926318|2.375160|3.197315|2.781700|2.584295|2.931804|2.550307|2.172281|1.997886|1.961724|3.922126|15.534287|7.476691|9.096071|0.221675|5.678386|4.433707|3.436981|3.184076|3.559698|4.700701|25.610488|0.323230|0.320432|0.500000|
|17.565349|8.878271|7.595034|4.459135|4.184263|3.236059|3.836880|2.890178|3.500783|4.733694|4.349374|4.117450|3.168881|4.172733|6.631697|6.456135|3.638548|2.425932|2.130720|1.845823|1.768606|1.799835|3.026351|5.151637|2.411668|2.214463|0.064537|1.889666|1.771382|1.571232|1.485422|1.552197|1.743858|3.034968|0.058034|0.058565|0.069460|0.500000|
|17.560121|8.788286|9.411953|6.006643|5.732679|4.215161|4.849772|3.613443|4.433457|5.635692|5.013498|4.244835|3.235334|4.060002|6.112886|6.011147|3.821460|2.912769|2.493975|2.108742|1.970022|2.060180|3.447847|6.481928|2.951458|2.629037|0.077376|2.195688|2.041129|1.784157|1.675881|1.757179|2.000608|3.493255|0.065910|0.066228|0.080359|0.300968|0.500000|
|17.600632|8.820508|9.327880|5.054007|4.266634|3.353256|4.143311|3.275426|4.143778|5.947699|5.761061|5.586607|4.039157|5.229069|8.500959|8.951605|4.459327|2.761971|2.416255|2.077200|1.979961|2.056128|3.333660|5.112807|2.433365|2.170033|0.062515|1.869221|1.743531|1.555187|1.481403|1.555310|1.743462|2.899540|0.055981|0.055263|0.065434|0.301681|0.300579|0.500000|
|8.811917|17.600955|12.617460|7.218435|6.685260|4.525386|5.089003|3.808719|4.848496|6.120703|5.731622|4.680250|3.486156|4.292609|6.418905|6.445337|4.125486|3.009285|2.552844|2.142895|2.065234|2.010843|3.511415|6.814809|3.000794|2.671268|0.075697|2.210493|2.001825|1.752918|1.674145|1.789427|2.056108|3.793378|0.073267|0.071210|0.090175|0.213156|0.209627|0.172973|0.500000|
|8.838976|17.687065|12.517930|5.757350|4.646436|3.521559|4.311369|3.437272|4.505311|6.562939|6.974393|6.712606|4.561673|5.744609|9.341534|10.547150|4.970064|2.856752|2.479350|2.116793|2.082200|2.013940|3.401580|5.293864|2.470383|2.200658|0.061823|1.883805|1.723592|1.538268|1.483823|1.581494|1.784695|3.072176|0.060422|0.058186|0.070594|0.212586|0.172964|0.212145|0.304113|0.500000|
|5.411696|6.251854|8.859734|8.729903|17.777260|8.872434|7.722076|4.934576|5.563919|5.829319|4.560613|3.497309|2.818346|3.397954|4.758546|4.463000|3.582234|3.598605|2.939867|2.392704|2.210291|2.214790|4.019883|13.124261|4.796423|4.053980|0.116556|3.078886|2.699896|2.266093|2.127986|2.297599|2.752508|5.637975|0.103673|0.100769|0.142599|0.129844|0.176356|0.120654|0.213717|0.131455|0.500000|
|3.076617|3.516499|6.123017|4.151031|3.221504|3.036451|4.558422|4.346677|5.259178|11.038932|6.588668|7.005133|9.508353|8.188200|8.275242|6.656425|26.023391|4.521911|4.287411|3.737565|3.975864|3.594360|5.271340|4.437241|2.295999|1.952758|0.052588|1.763695|1.595336|1.466540|1.464940|1.591396|1.760092|2.593512|0.053080|0.048318|0.056341|0.074260|0.080807|0.091343|0.086075|0.099408|0.078234|0.500000|
|2.669637|2.962072|4.729248|3.131890|2.558267|2.407201|3.516643|3.137636|3.626198|6.612935|4.623203|5.680992|9.515944|10.175073|8.837657|6.192333|26.023542|3.258739|3.211585|3.007881|3.297174|2.987938|4.396420|3.651041|1.909008|1.666889|0.045159|1.525460|1.397868|1.297801|1.297360|1.396902|1.524131|2.229695|0.045650|0.042090|0.048150|0.066477|0.069116|0.080340|0.073037|0.086758|0.064382|0.313226|0.500000|
|2.065595|2.275596|3.733015|2.911941|2.566537|2.712082|4.410931|3.974845|3.685206|5.434242|3.204687|2.977192|3.254904|3.727019|4.258897|3.388083|5.602892|5.332471|6.972653|8.763927|17.581247|6.822591|10.097660|4.167179|2.331896|1.975469|0.051596|1.864553|1.669290|1.570045|1.618986|1.794826|1.948006|2.577742|0.054251|0.047815|0.054020|0.051638|0.057202|0.058638|0.060066|0.061894|0.062443|0.137053|0.111964|0.500000|
|1.768674|1.917017|3.054156|2.405285|2.208969|2.381866|3.842172|3.239220|2.910507|4.075467|2.511411|2.343337|2.504379|2.981030|3.489716|2.761545|4.069461|4.229091|5.596588|8.834401|17.535040|6.891347|12.564883|3.791938|2.187319|1.884317|0.048927|1.824960|1.642280|1.569433|1.641983|1.824393|1.942244|2.445194|0.051853|0.045638|0.050404|0.044805|0.049444|0.049853|0.051367|0.051951|0.054615|0.094287|0.082658|0.301130|0.500000|
|1.946230|2.163975|3.509584|2.821651|2.581720|2.817859|4.650638|3.990322|3.491165|4.773788|2.875132|2.601920|2.725357|3.175862|3.742538|3.017299|4.431186|5.360919|7.039226|8.821488|17.594963|5.489394|12.794502|4.412343|2.523762|2.134679|0.054673|2.037006|1.796307|1.696038|1.777133|2.008885|2.182257|2.807692|0.060246|0.051759|0.058267|0.049059|0.054324|0.054129|0.058547|0.058443|0.062877|0.104350|0.086591|0.300195|0.300524|0.500000|
|2.028885|2.109402|3.403640|2.774349|2.585691|2.871459|4.780463|3.992190|3.397517|4.511873|2.738888|2.458328|2.491592|2.959972|3.582946|2.914951|3.805530|5.367123|7.042897|8.822361|5.489855|17.595147|12.797784|4.542224|2.683902|2.243963|0.059215|2.166224|1.967770|1.859480|1.906029|2.084291|2.241214|2.747208|0.056598|0.050944|0.056337|0.050540|0.058668|0.057667|0.055891|0.055226|0.063092|0.090165|0.075062|0.139734|0.141166|0.123255|0.500000|
|1.804659|1.894334|3.012206|2.388006|2.210661|2.400907|3.884764|3.240244|2.878073|3.975114|2.455937|2.278905|2.390188|2.870509|3.411326|2.714399|3.750369|4.231526|5.598489|8.835053|6.894745|17.534267|12.559276|3.839732|2.245990|1.927057|0.050738|1.877306|1.714598|1.640949|1.698994|1.856691|1.966135|2.420913|0.050395|0.045299|0.049640|0.045467|0.051284|0.051428|0.050268|0.050557|0.054704|0.087406|0.076154|0.169454|0.207477|0.141176|0.300506|0.500000|
|2.125339|2.237185|3.655653|2.881160|2.569823|2.741785|4.478860|3.977908|3.619011|5.197448|3.089067|2.844989|3.009217|3.511911|4.114838|3.299832|4.829702|5.339071|6.977923|8.762352|6.819057|17.581989|10.095977|4.233709|2.406046|2.026756|0.053806|1.922511|1.747952|1.644023|1.675435|1.826816|1.973266|2.549220|0.052559|0.047426|0.053071|0.052690|0.060196|0.061326|0.058292|0.059523|0.062591|0.117711|0.096855|0.202188|0.169252|0.139707|0.300176|0.301108|0.500000|
|1.728718|1.845796|2.922967|2.387078|2.286246|2.579846|4.266297|3.386883|2.844229|3.715821|2.305831|2.085350|2.127971|2.555455|3.092451|2.495701|3.279758|4.483634|6.055331|9.835950|7.358076|7.369045|35.690653|4.219522|2.557017|2.184560|0.055953|2.173112|1.942073|1.873063|1.993314|2.245763|2.368680|2.750160|0.058553|0.051032|0.055520|0.043835|0.049400|0.048146|0.050153|0.048981|0.056471|0.075701|0.065011|0.147566|0.214494|0.181303|0.181798|0.214787|0.147661|0.500000|
|2.467200|2.676469|4.159684|3.903730|4.776343|7.173106|10.406422|5.097119|3.972046|4.231193|2.802464|2.308572|2.093107|2.518835|3.287866|2.839085|2.913685|4.424499|3.783435|3.090073|2.678718|2.684349|5.799409|16.486092|17.637668|8.760201|0.173664|6.715111|4.594844|3.712557|3.711028|4.588659|6.691137|9.386062|0.199995|0.142268|0.179436|0.062452|0.074742|0.063613|0.078820|0.066309|0.117487|0.065602|0.054299|0.070047|0.066304|0.078308|0.078615|0.066409|0.070196|0.078888|0.500000|
|2.617317|2.715385|4.187192|3.913606|4.840811|7.053996|9.613507|4.868008|3.907560|4.182237|2.799019|2.309565|2.075961|2.512906|3.309206|2.868084|2.851728|4.176311|3.574460|2.939203|2.486269|2.695133|5.405594|16.403398|17.628520|8.920500|0.215544|6.660841|5.066507|3.929705|3.670139|4.155208|5.578741|7.646854|0.141505|0.126457|0.149801|0.065801|0.081871|0.067831|0.078569|0.066196|0.120972|0.064200|0.053317|0.065916|0.062121|0.070162|0.081597|0.066269|0.071106|0.074267|0.302845|0.500000|
|1.932565|1.939836|2.752767|2.321205|2.741364|3.154859|3.993333|2.447167|2.218009|2.608410|1.845147|1.621084|1.483209|1.864399|2.487215|2.100745|2.009143|2.244186|2.072098|1.864717|1.669225|1.766469|3.482022|7.090250|4.816655|7.073353|0.228324|8.890107|17.701022|8.936680|5.653562|4.952228|5.634090|7.154979|0.124860|0.155481|0.122209|0.051312|0.059338|0.050063|0.057058|0.048806|0.077459|0.043712|0.038403|0.044524|0.043405|0.047250|0.052452|0.045610|0.046992|0.050507|0.114493|0.133882|0.500000|
|1.559618|1.570547|2.234182|1.844332|2.084209|2.360256|3.137108|2.000618|1.811708|2.186316|1.536742|1.376196|1.284314|1.625017|2.146590|1.784295|1.758273|1.913148|1.823771|1.697569|1.529913|1.618229|3.236472|4.930018|3.300917|4.112209|0.114504|5.638396|8.927232|17.736126|8.912867|5.642784|4.950884|4.748521|0.092204|0.102236|0.083267|0.041606|0.046940|0.041078|0.045599|0.040268|0.057884|0.038116|0.033986|0.040438|0.040444|0.043267|0.047977|0.042554|0.042615|0.047809|0.086418|0.093290|0.216099|0.500000|
|1.435506|1.470937|2.121769|1.751997|1.940916|2.223345|3.066421|1.978883|1.763323|2.140825|1.484259|1.333111|1.260457|1.588991|2.074462|1.712643|1.749971|1.949190|1.897564|1.801618|1.629095|1.691909|3.535042|4.511895|3.068884|3.553582|0.090966|4.944167|5.649795|8.922481|17.733406|8.915783|5.649069|4.289499|0.089568|0.088797|0.075266|0.038101|0.042615|0.038065|0.042510|0.038077|0.052796|0.038044|0.033963|0.042407|0.043410|0.046481|0.049848|0.044950|0.043888|0.052649|0.086349|0.085484|0.124338|0.214854|0.500000|
|1.552164|1.625835|2.390173|2.006447|2.220204|2.621938|3.730189|2.374796|2.056941|2.466049|1.681538|1.492809|1.414696|1.763123|2.282602|1.891191|1.987183|2.371362|2.316559|2.187214|1.971651|1.981745|4.410575|5.292272|3.738410|4.087286|0.096220|5.638367|4.954893|5.644561|8.905662|17.735870|8.939082|5.037408|0.113281|0.098315|0.087328|0.040795|0.045817|0.041077|0.047095|0.042090|0.059092|0.043557|0.038381|0.050486|0.052100|0.057319|0.057875|0.052336|0.050718|0.064851|0.114507|0.100404|0.107536|0.124080|0.214867|0.500000|
|1.915713|2.044185|3.058413|2.669219|3.069356|3.872249|5.504726|3.253906|2.720777|3.127119|2.111843|1.820977|1.694870|2.081452|2.704698|2.280077|2.373746|3.116709|2.908759|2.590844|2.305123|2.279001|5.117406|8.288784|6.585933|6.900756|0.139397|8.834690|5.625185|4.948277|5.658264|8.977890|17.697660|8.218537|0.200736|0.141724|0.135498|0.049739|0.057027|0.050003|0.059974|0.052097|0.080233|0.052560|0.045130|0.059296|0.059058|0.067846|0.066408|0.058476|0.058707|0.072331|0.231189|0.157649|0.123522|0.107470|0.124542|0.217432|0.500000|
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