Version2.4 2021-05-26T04:44:25Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 22-Dec-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cc1cccc(c1)N2C(=O)[C@@H]3[C@H]([NH2+][C@]([C@H]3C2=O)(CC(C)C)C(=O)[O-])c4cc(ccc4O)Br C15276133 RHF 6-31G(d) (6D,7F) Cc1cccc(c1)N2C(=O)[C@@H]3[C@H]([NH2+][C@]([C@H]3C2=O)(CC(C)C)C(=O)[O-])c4cc(ccc4O)Br C01[X(C24H25Br1N2O5)] 165 C1 545 CC(C[C@@]1([NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1cccc(c1)C)c1cc(Br)ccc1O)C(=O)[O-])C CC(C[C@@]1([NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1cccc(c1)C)c1cc(Br)ccc1O)C(=O)[O-])C CC(C)C[C@@]1([NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c3cccc(C)c3)c4cc(Br)ccc4O)C([O-])=O InChIKey=LQZJSBDQWABBNS-SMOZNVCYSA-N InChI=1S/C24H25BrN2O5/c1-12(2)11-24(23(31)32)19-18(20(26-24)16-10-14(25)7-8-17(16)28)21(29)27(22(19)30)15-6-4-5-13(3)9-15/h4-10,12,18-20,26,28H,11H2,1-3H3,(H,31,32)/t18-,19+,20+,24-/m0/s1 InChI=1/C24H25BrN2O5/c1-12(2)11-24(23(31)32)19-18(20(26-24)16-10-14(25)7-8-17(16)28)21(29)27(22(19)30)15-6-4-5-13(3)9-15/h4-10,12,18-20,26,28H,11H2,1-3H3,(H,31,32)/t18-,19+,20+,24-/m0/s1/f/h26H Cc1cccc(c1)N2C(=O)[C@@H]3[C@H]([NH2+][C@]([C@H]3C2=O)(CC(C)C)C(=O)[O-])c4cc(ccc4O)Br C01[X(C24H25Br1N2O5)] 165 C01 545 CC(C[C@@]1([NH2+][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)c1cccc(c1)C)c1cc(Br)ccc1O)C(=O)[O-])C CC(C[C@@]1([NH2][C@@H]([C@@H]2[C@@H]1C(=O)N(C2=O)[C]1[CH][CH][CH][C]([CH]1)C)[C]1[CH][C]([CH][CH][C]1O)Br)[C]([O])=O)C C[C]1[CH][CH][CH][C]([CH]1)N2C(=O)[C@@H]3[C@H]([NH2][C@@](CC(C)C)([C@H]3C2=O)C([O])=O)[C]4[CH][C](Br)[CH][CH][C]4O InChIKey=MOGSZTOWXHJNDF-SMOZNVCYSA-N InChI=1S/C24H25BrN2O5/c1-12(2)11-24(23(31)32)19-18(20(26-24)16-10-14(25)7-8-17(16)28)21(29)27(22(19)30)15-6-4-5-13(3)9-15/h4-10,12,18-20,28H,11,26H2,1-3H3/t18-,19+,20+,24-/m0/s1 InChI=1/C24H25BrN2O5/c1-12(2)11-24(23(31)32)19-18(20(26-24)16-10-14(25)7-8-17(16)28)21(29)27(22(19)30)15-6-4-5-13(3)9-15/h4-10,12,18-20,28H,11,26H2,1-3H3/t18-,19+,20+,24-/m0/s1 3855.1366758186 -3976.4912884 1-A 17283.9587 129 416 545 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.08442 -64.49580 -58.63534 -58.63344 -58.63330 -20.64314 -20.58012 -20.57226 -20.47981 -20.46737 -15.68639 -15.63652 -11.39780 -11.38958 -11.35250 -11.34538 -11.32003 -11.31335 -11.30520 -11.29362 -11.29088 -11.28885 -11.28827 -11.28751 -11.28067 -11.27779 -11.25652 -11.24961 -11.24454 -11.24100 -11.24060 -11.23936 -11.23627 -11.22864 -11.22794 -11.22788 -9.74407 -7.49341 -7.48445 -7.48433 -3.23241 -3.22808 -3.22797 -3.21753 -3.21752 -1.46403 -1.45254 -1.43262 -1.37745 -1.33477 -1.30308 -1.26624 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.08562 0.10621 0.12403 0.12964 0.13784 0.14698 0.17602 0.18559 0.19606 0.21453 0.21678 0.22612 0.23498 0.24173 0.25062 0.25839 0.26066 0.26683 0.27519 0.28227 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500.09468 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 15.4705 19.0760 24.1605 27.3031 33.6042 41.8030 54.4291 61.8004 75.2138 88.9457 101.0758 111.7741 122.2126 132.6380 139.2197 147.2786 162.0866 189.0072 217.4422 230.5393 243.4842 254.9502 265.3326 268.3167 278.4220 292.2013 302.5789 325.0717 334.1792 344.3338 359.6407 370.4657 375.8958 389.6690 424.4578 447.4816 460.2676 468.3380 489.1338 498.1210 524.6357 535.6561 563.6919 578.7087 604.5340 605.6199 630.4511 657.2602 679.1051 686.9652 714.5446 732.3766 761.1898 771.4394 789.9905 807.6240 821.8274 836.7544 862.9956 869.1302 891.0299 900.0660 918.1133 930.2651 934.0818 952.6831 963.1287 992.4809 1005.4447 1008.2341 1021.7302 1032.3835 1035.0851 1044.1739 1051.8955 1078.3022 1092.2995 1093.6659 1098.9920 1100.0922 1111.2032 1114.6582 1173.6766 1182.3906 1188.7662 1202.1514 1206.0390 1220.8590 1225.7242 1229.3164 1240.5328 1244.3234 1260.5711 1274.4877 1297.7881 1300.0240 1308.2069 1327.8938 1332.9583 1343.8365 1353.3786 1357.2866 1366.1881 1405.6007 1421.6563 1443.8435 1458.3486 1462.2952 1468.0495 1472.5022 1484.4202 1504.0430 1507.4354 1528.3307 1534.5899 1544.6942 1562.1102 1567.6396 1569.4352 1579.0741 1590.1959 1598.7483 1600.4488 1622.9418 1632.2347 1635.2609 1641.8121 1642.6147 1649.4975 1657.9458 1669.7328 1674.9478 1786.7619 1794.0017 1807.4674 1812.5287 1816.4797 1974.7009 2013.1653 2078.8433 3132.2198 3192.5181 3201.3609 3205.2567 3211.3829 3217.6336 3221.1307 3262.0403 3266.3720 3269.0031 3279.6715 3283.1971 3286.4491 3293.2426 3293.9758 3298.8098 3360.0936 3364.4701 3375.4054 3380.4076 3398.8169 3409.4353 3429.8375 3756.6765 4109.0260 6.6441 4.0191 1.0362 5.3106 4.9239 6.1810 5.9072 4.6364 8.2450 5.0936 5.1770 7.2520 5.2790 6.0949 6.0218 9.3686 4.0314 5.7848 4.8201 3.1284 1.1415 3.2948 3.1948 1.8498 4.1812 5.1080 5.9115 5.5534 4.8559 1.1004 3.9243 3.1690 6.3018 3.9280 3.0151 2.2546 2.7526 3.2320 3.0253 3.5429 4.2070 4.2044 4.9768 4.9723 4.2586 4.4683 4.4024 4.7727 8.0141 8.2561 5.0494 5.0959 2.8003 3.6412 4.1438 4.8318 3.6770 4.3169 5.6922 3.2850 2.1408 3.3573 4.4078 1.5693 2.8416 2.8891 3.8131 1.4172 1.3175 2.9087 2.3117 1.7075 1.9440 1.6262 1.6968 2.7409 3.7063 2.4491 1.8800 1.7928 1.3627 2.3951 1.5320 2.8694 2.6702 2.1127 2.7196 2.5530 2.4690 2.6057 2.0666 2.2790 2.1447 2.0402 2.0727 1.8410 1.5918 1.5558 1.7993 1.8994 1.9205 1.5665 1.7905 2.0405 1.7949 1.4364 1.3367 1.3067 1.4304 1.8136 1.6719 3.2009 1.3856 2.8984 1.3642 1.6000 1.2935 1.2457 3.6396 1.2948 1.4627 2.0718 2.0404 1.0834 1.0552 1.0537 1.2510 1.0562 1.0627 1.0473 2.3193 2.6676 6.0730 5.4278 1.1233 5.4761 5.6551 9.1736 12.9581 12.9865 1.0829 1.0834 1.0392 1.0390 1.0658 1.0714 1.0538 1.0997 1.1033 1.1027 1.1013 1.1036 1.0831 1.0939 1.0810 1.0983 1.0894 1.0921 1.0926 1.0933 1.0971 1.0951 1.0928 1.0782 1.0671 0.0009 0.0009 0.0004 0.0023 0.0033 0.0064 0.0103 0.0104 0.0275 0.0237 0.0312 0.0534 0.0465 0.0632 0.0688 0.1197 0.0624 0.1218 0.1343 0.0980 0.0399 0.1262 0.1325 0.0785 0.1910 0.2570 0.3189 0.3458 0.3195 0.0769 0.2991 0.2563 0.5246 0.3514 0.3200 0.2660 0.3436 0.4177 0.4265 0.5179 0.6822 0.7108 0.9317 0.9811 0.9170 0.9656 1.0310 1.2148 2.1776 2.2956 1.5190 1.6104 0.9560 1.2767 1.5237 1.8569 1.4632 1.7808 2.4977 1.4620 1.0014 1.6025 2.1891 0.8001 1.4608 1.5449 2.0840 0.8225 0.7847 1.7421 1.4219 1.0722 1.2272 1.0446 1.1062 1.8777 2.6054 1.7259 1.3378 1.2784 0.9913 1.7533 1.2434 2.3635 2.2233 1.7989 2.3307 2.2420 2.1855 2.3201 1.8738 2.0791 2.0079 1.9525 2.0568 1.8331 1.6051 1.6163 1.8836 2.0209 2.0725 1.7003 1.9690 2.3752 2.1373 1.7642 1.6750 1.6462 1.8163 2.3168 2.1706 4.2662 1.8551 3.9888 1.8928 2.2494 1.8597 1.8037 5.2819 1.9022 2.1793 3.1200 3.0793 1.6813 1.6564 1.6602 1.9867 1.6791 1.7036 1.6961 3.8098 4.4093 11.4232 10.2925 2.1621 10.5997 10.9939 21.0762 30.9422 33.0664 6.2593 6.5056 6.2751 6.2891 6.4762 6.5352 6.4421 6.8948 6.9354 6.9429 6.9795 7.0090 6.8925 6.9902 6.9103 7.0417 7.2465 7.2833 7.3345 7.3606 7.4671 7.5005 7.5745 8.9652 10.6155 1.5921 0.5318 0.2876 0.8752 1.0351 0.3995 0.3011 0.3905 1.0502 1.1863 1.4714 4.1790 3.1781 4.9274 9.9454 7.9622 2.7663 4.7358 6.9954 0.7295 0.1558 0.8050 4.6491 2.1581 1.2628 0.9928 5.8707 1.3801 3.0027 121.9837 4.1981 7.9426 22.7040 13.6941 17.5769 1.7497 17.1909 10.0909 4.6423 1.7110 9.9619 12.5364 1.8094 19.7240 0.2191 10.6261 3.4873 2.0802 18.0366 36.5239 3.3623 16.7824 14.8005 4.0462 19.7219 13.5313 2.1681 2.1123 35.2018 66.6982 8.0447 15.7653 19.2621 55.1439 54.4455 17.5057 10.1230 7.9394 4.9056 12.3639 19.1060 6.2414 16.8828 10.1004 2.1376 5.1257 5.0093 23.7057 28.4113 7.6694 0.0703 7.7379 5.0009 7.5772 9.3299 24.8299 3.7893 100.9669 21.9082 7.8196 28.9688 47.2696 19.7303 39.4668 47.6685 6.4480 39.2745 5.8229 6.2291 2.5313 23.7865 50.0748 93.1309 58.4836 64.8130 134.7089 47.3399 5.7806 102.9795 49.1521 49.9871 442.0645 46.5638 173.1278 134.2204 36.5224 11.0904 0.6087 80.4391 29.8830 23.4318 91.3984 25.5692 0.6863 4.1256 4.8576 12.8329 5.6096 3.6952 7.1627 74.2230 101.3633 16.5894 21.1567 84.8100 19.8493 30.9548 320.3457 794.1395 106.3074 75.0933 4.4384 20.8348 33.9048 37.4814 1.2533 20.3576 26.9177 34.3375 20.5728 53.1746 25.2249 79.6809 57.7288 272.4324 84.1088 9.6899 11.7745 15.7456 21.4076 8.3007 1.7461 0.4912 36.9535 168.5910 0.6693 4.7605 0.4454 0.2837 1.1970 2.4159 0.9912 0.8478 0.7546 5.0391 1.9251 0.7788 1.0743 0.6533 1.6007 0.3488 0.8132 1.5338 3.7377 1.9701 0.3363 0.8758 1.3479 0.8195 0.6076 2.1016 4.9081 1.6516 1.5973 1.4963 1.4126 0.3748 2.9873 1.2271 1.1758 0.8507 1.6302 0.5892 0.8629 0.6099 0.7512 1.8758 6.2930 0.4028 0.7762 0.4961 0.4901 1.5843 0.8103 6.9969 2.0904 5.3152 0.5143 6.9757 4.7264 2.0816 1.1928 1.7228 4.7654 1.0005 6.6557 15.6824 10.3634 2.1624 7.6190 1.1791 0.8023 1.7732 0.7220 2.4029 2.4635 6.3041 9.2634 5.8843 3.4538 0.5105 17.6890 19.1323 2.2586 1.9473 0.8256 1.5221 1.6085 3.8100 2.3677 2.6286 9.1017 4.6204 6.8801 5.8622 4.6015 1.9955 0.8790 3.9329 2.3933 4.1580 2.3902 2.1760 1.9745 6.6997 4.9123 0.9368 6.0243 10.1636 4.5073 4.2572 5.7306 0.3635 3.0122 3.0638 18.6866 3.6393 2.4176 10.9528 2.9744 3.1996 2.3458 12.5299 0.5404 4.0171 1.9927 7.7920 12.1261 2.6730 24.7645 18.2598 6.6378 1.5959 23.6032 5.1152 1.4921 3.0832 8.6316 24.8175 6.9623 30.3535 33.6295 1.0933 2.2412 22.4270 67.7385 56.4768 33.0166 138.9707 58.4592 26.9131 180.1946 76.2830 46.1961 35.2544 83.2626 70.0996 66.7803 34.7246 13.9360 84.6563 81.4276 117.0776 25.2151 141.6634 124.4060 118.1944 52.8367 26.3221 112.7242 0.7494 0.7483 0.6760 0.5824 0.7496 0.7498 0.7315 0.7500 0.7460 0.7500 0.7009 0.7489 0.7187 0.6615 0.6604 0.7355 0.7300 0.6142 0.1399 0.7499 0.1612 0.4905 0.6181 0.1256 0.7495 0.3019 0.2477 0.5844 0.4917 0.7184 0.5277 0.6701 0.6163 0.5779 0.6368 0.7354 0.1498 0.7450 0.7390 0.3610 0.7494 0.3035 0.3824 0.1588 0.7474 0.7442 0.5309 0.1000 0.7487 0.2979 0.3941 0.1511 0.3130 0.1553 0.1622 0.7337 0.2729 0.5129 0.1505 0.3504 0.3567 0.1348 0.0240 0.5101 0.3553 0.5913 0.2817 0.6904 0.7484 0.2904 0.4214 0.4964 0.4329 0.7469 0.5834 0.7239 0.1794 0.0953 0.3838 0.6534 0.4385 0.5408 0.3104 0.3222 0.2449 0.5800 0.3241 0.3114 0.7048 0.1190 0.7485 0.5831 0.7482 0.6432 0.3526 0.3102 0.2872 0.7465 0.7500 0.0784 0.7311 0.5763 0.2705 0.1045 0.5187 0.6439 0.7097 0.4041 0.5241 0.6160 0.4458 0.7495 0.2356 0.2913 0.7500 0.5401 0.6444 0.4858 0.6232 0.7252 0.6595 0.4958 0.7496 0.7485 0.7484 0.7488 0.7259 0.6325 0.7349 0.7161 0.3383 0.1476 0.5261 0.5292 0.5088 0.6431 0.6785 0.6076 0.4325 0.3990 0.4563 0.1954 0.0273 0.0366 0.1652 0.0715 0.0317 0.7253 0.7141 0.6722 0.7420 0.7171 0.1041 0.3845 0.7456 0.5846 0.5691 0.3479 0.2809 0.3398 0.1333 0.2484 0.2590 0.2020 0.2911 0.8567 0.8560 0.8067 0.7361 0.8569 0.8570 0.8449 0.8571 0.8546 0.8571 0.8242 0.8564 0.8363 0.7963 0.7955 0.8476 0.8440 0.7610 0.2454 0.8571 0.2776 0.6582 0.7640 0.2232 0.8568 0.4638 0.3971 0.7377 0.6593 0.8361 0.6908 0.8025 0.7626 0.7325 0.7781 0.8475 0.2605 0.8539 0.8499 0.5305 0.8568 0.4656 0.5532 0.2741 0.8555 0.8533 0.6936 0.1819 0.8563 0.4590 0.5654 0.2625 0.4767 0.2688 0.2792 0.8464 0.4288 0.6781 0.2616 0.5189 0.5258 0.2375 0.0468 0.6756 0.5243 0.7432 0.4395 0.8168 0.8561 0.4501 0.5929 0.6635 0.6042 0.8551 0.7369 0.8398 0.3042 0.1740 0.5547 0.7904 0.6097 0.7020 0.4738 0.4873 0.3935 0.7342 0.4896 0.4750 0.8268 0.2127 0.8562 0.7367 0.8560 0.7829 0.5214 0.4736 0.4462 0.8548 0.8571 0.1454 0.8447 0.7312 0.4258 0.1893 0.6831 0.7834 0.8302 0.5756 0.6878 0.7623 0.6166 0.8568 0.3813 0.4512 0.8571 0.7014 0.7838 0.6539 0.7678 0.8407 0.7948 0.6629 0.8569 0.8561 0.8561 0.8564 0.8412 0.7749 0.8472 0.8346 0.5055 0.2573 0.6895 0.6921 0.6745 0.7828 0.8085 0.7559 0.6039 0.5704 0.6267 0.3270 0.0532 0.0707 0.2836 0.1335 0.0614 0.8408 0.8332 0.8040 0.8519 0.8353 0.1886 0.5555 0.8543 0.7379 0.7254 0.5162 0.4386 0.5073 0.2352 0.3980 0.4114 0.3361 0.4509 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 6 6 6 6 6 6 6 7 6 8 6 1 6 1 7 1 1 6 6 1 6 8 6 6 6 6 6 8 8 6 6 6 6 6 6 8 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 14.00307 1.00783 1.00783 12.00000 12.00000 1.00783 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 78.91834 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 15094.9235 20145.4154 29337.2421 0.98818 -0.15302 0.00884 0.15274 0.98791 0.02656 -0.01280 -0.02489 0.99961 1 0.00574 0.00430 0.00295 0.11956 0.08959 0.06152 22.26 27.45 34.76 39.28 48.35 60.15 78.31 88.92 108.22 127.97 145.43 160.82 175.84 190.84 200.31 211.90 233.21 271.94 312.85 331.69 350.32 366.82 381.75 386.05 400.59 420.41 435.34 467.71 480.81 495.42 517.44 533.02 540.83 560.65 610.70 643.83 662.22 673.83 703.75 716.69 754.83 770.69 811.03 832.63 869.79 871.35 907.08 945.65 977.08 988.39 1028.07 1053.73 1095.18 1109.93 1136.62 1161.99 1182.43 1203.90 1241.66 1250.48 1281.99 1294.99 1320.96 1338.44 1343.94 1370.70 1385.73 1427.96 1446.61 1450.62 1470.04 1485.37 1489.26 1502.33 1513.44 1551.44 1571.58 1573.54 1581.20 1582.79 1598.77 1603.74 1688.66 1701.20 1710.37 1729.63 1735.22 1756.54 1763.54 1768.71 1784.85 1790.30 1813.68 1833.70 1867.23 1870.44 1882.22 1910.54 1917.83 1933.48 1947.21 1952.83 1965.64 2022.35 2045.45 2077.37 2098.24 2103.92 2112.20 2118.60 2135.75 2163.98 2168.86 2198.93 2207.93 2222.47 2247.53 2255.48 2258.07 2271.94 2287.94 2300.24 2302.69 2335.05 2348.42 2352.78 2362.20 2363.36 2373.26 2385.41 2402.37 2409.88 2570.75 2581.17 2600.54 2607.82 2613.51 2841.15 2896.50 2990.99 4506.57 4593.32 4606.04 4611.65 4620.46 4629.46 4634.49 4693.35 4699.58 4703.37 4718.72 4723.79 4728.47 4738.24 4739.30 4746.25 4834.43 4840.72 4856.46 4863.65 4890.14 4905.42 4934.77 5405.02 5911.97 0.491950 0.520409 0.521353 0.428408 -3975.999338 -3975.970880 -3975.969935 -3976.062880 3.117391D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE Cc1cccc(c1)N2C(=O)[C@@H]3[C@H]([NH2+][C@]([C@H]3C2=O)(CC(C)C)C(=O)[O-])c4cc(ccc4O)Br C15276133 RHF 6-31G(d) (6D,10F) C1 500.094683 |X|Y|Z| 94.791630 80.398982 42.837161 68.856838 20 6 7 18 2 |36.858105| |12.607371|36.858105| |7.540288|13.714846|36.858105| |5.009482|7.894289|13.755083|36.858105| |4.420960|6.807807|7.931203|13.776118|36.858105| |5.021744|7.910780|6.918489|7.994253|13.767425|36.858105| |7.564575|13.717361|7.985778|6.901798|7.920321|13.772900|36.858105| |3.848564|5.131853|4.552350|5.157860|7.829835|13.310718|7.829871|53.358707| |3.490796|4.304516|3.747322|4.026008|5.377042|7.665749|6.133938|18.627667|36.858105| |3.655590|4.379273|3.747940|3.878531|4.854670|6.575421|5.981978|11.251988|16.060104|73.516695| |2.832285|3.324547|2.977673|3.198792|4.085063|5.181735|4.373246|11.317574|12.603753|13.874993|36.858105| |2.895960|3.315842|2.895976|3.019568|3.739260|4.829836|4.369152|9.719784|9.178094|11.621400|17.518812|0.500000| |2.351231|2.667489|2.446630|2.615303|3.190544|3.743671|3.293132|6.972516|6.941819|10.244280|12.539369|0.249638|36.858105| |2.248275|2.569180|2.408572|2.617603|3.195954|3.611872|3.113995|6.529973|6.291280|9.757506|8.833755|0.174610|17.612702|0.500000| |2.125043|2.395483|2.229787|2.396081|2.890481|3.290123|2.895739|5.948540|5.048006|7.370702|8.292712|0.206789|12.535973|0.253562|53.358707| |1.931474|2.166874|2.049979|2.215572|2.638382|2.908672|2.561849|5.055544|4.182403|6.361989|6.022032|0.148278|8.913120|0.234494|25.098117|0.500000| |2.064387|2.286069|2.107111|2.225675|2.634866|3.018998|2.742307|5.292643|4.442766|6.687328|6.842106|0.199309|9.110575|0.183390|25.798649|0.319140|0.500000| |2.232556|2.575231|2.431086|2.672591|3.302081|3.706652|3.133154|6.875442|5.141378|7.093672|7.856697|0.196025|7.537066|0.181977|16.844778|0.262568|0.247743|36.858105| |2.652902|3.182994|2.981169|3.348637|4.409027|5.187458|4.067435|11.295962|8.097870|9.727579|12.572772|0.248061|8.061739|0.200958|11.033905|0.176407|0.173137|12.459329|36.858105| |2.532095|3.058476|2.951323|3.406638|4.521520|4.966429|3.802529|10.002559|7.314444|9.474783|9.017089|0.175570|7.325088|0.220407|9.331792|0.169233|0.143923|9.028043|17.501246|0.500000| |3.159330|3.994422|3.738384|4.314198|6.133504|7.617181|5.345483|18.323828|8.106294|9.716334|8.102893|0.198702|5.208872|0.134021|6.852185|0.117815|0.121936|6.860360|12.620017|0.260294|36.858105| |3.079516|3.880557|3.758347|4.396177|5.989598|6.599359|4.885133|11.257716|5.497972|7.437668|5.481991|0.146181|4.021825|0.105231|5.609583|0.100373|0.103528|5.669658|7.758302|0.181805|16.159639|73.516695| |2.141484|2.422708|2.276596|2.454935|2.939178|3.285799|2.893459|5.703200|4.058809|5.833915|5.524297|0.162906|5.107363|0.122267|10.190516|0.174225|0.207718|12.408992|7.121225|0.152249|5.617444|9.460304|36.858105| |2.242057|2.479455|2.268014|2.370890|2.781047|3.210211|2.970457|5.430017|3.934195|5.780902|5.189828|0.175778|4.629952|0.106264|8.151998|0.134873|0.191965|7.079098|5.551273|0.119140|4.919001|8.312045|12.318703|36.858105| |2.629807|2.922703|2.617191|2.695993|3.161162|3.762153|3.560937|6.220534|4.220991|6.152185|5.062735|0.178012|4.061160|0.095132|6.235719|0.105066|0.135744|5.487818|5.307597|0.113611|5.572202|9.874287|7.361758|12.426585|36.858105| |1.957662|2.118125|1.962100|2.033679|2.314827|2.588977|2.448022|4.139799|2.988426|4.591684|3.675200|0.117597|3.485555|0.083791|5.964781|0.108094|0.140734|4.860123|3.902118|0.090653|3.601560|6.391365|7.617035|12.410686|7.616834|36.858105| |1.971164|2.266831|2.207167|2.467674|2.993759|3.157061|2.660626|5.449977|3.986941|5.848430|5.189123|0.126365|5.503868|0.156820|10.533518|0.240171|0.165550|12.065894|7.491950|0.216043|5.156316|8.286352|7.558998|4.776142|3.924552|3.871478|36.858105| |1.802288|2.039505|1.982345|2.187448|2.595913|2.734225|2.362652|4.598223|3.527167|5.392428|4.537081|0.111372|5.413923|0.161292|10.420381|0.304375|0.166647|8.069469|5.595577|0.165339|4.019897|6.435876|5.774652|4.099264|3.329803|3.490793|15.392314|73.516695| |1.981191|2.301933|2.286357|2.605130|3.164622|3.216756|2.668282|5.377856|3.693059|5.443623|4.428779|0.109555|4.320357|0.124013|7.288167|0.155352|0.123729|8.130285|6.559228|0.196722|5.258499|9.134451|6.391554|4.241125|3.724808|3.553273|15.738096|15.084065|73.516695| |2.225842|2.439046|2.209321|2.294572|2.694724|3.152135|2.940926|5.425929|5.322863|9.028592|7.289297|0.189945|12.602035|0.247412|10.329816|0.176011|0.207948|4.969746|5.026829|0.129360|3.851956|5.609035|3.994104|3.977121|3.529362|3.178154|3.967376|7.298475|5.800713|36.858105| |2.428448|2.605957|2.300666|2.328497|2.692124|3.226125|3.152364|5.370541|5.361770|9.879650|6.340208|0.183457|7.507858|0.164096|7.140735|0.123112|0.150576|4.004890|4.284474|0.108696|3.603434|5.308627|3.447499|3.652387|3.451988|2.963113|3.213034|5.717828|4.924424|13.749761|36.858105| |2.198500|2.292422|2.035975|2.033411|2.286445|2.670977|2.675956|4.220444|3.923257|7.436681|4.342445|0.126558|5.006213|0.120236|5.431492|0.099267|0.117512|3.164512|3.273920|0.084967|2.863307|4.380781|2.848032|3.052111|2.893186|2.612438|2.663103|4.826726|4.149824|7.924414|13.760261|36.858105| |1.901313|1.982576|1.796518|1.810126|2.021210|2.299017|2.270795|3.600962|3.228755|5.978335|3.640258|0.103369|4.432018|0.111256|5.117478|0.098096|0.111590|2.934719|2.914489|0.077110|2.516867|3.915014|2.656737|2.788417|2.565175|2.461930|2.560627|4.786032|3.963993|6.834495|7.937696|13.814492|36.858105| |1.797980|1.904575|1.750788|1.792792|2.020699|2.269668|2.185841|3.613511|3.217359|5.771351|3.790618|0.104299|5.029888|0.129130|5.972171|0.119202|0.129547|3.251746|3.114088|0.083453|2.593649|4.025342|2.878334|2.918614|2.591179|2.575719|2.893060|5.598804|4.374951|7.887676|6.882724|7.973235|13.754808|36.858105| |1.916956|2.072806|1.910304|1.984952|2.284175|2.581206|2.422838|4.258898|3.880015|6.713949|4.912909|0.129957|7.598896|0.189479|8.534634|0.169542|0.178963|4.186751|3.943647|0.105591|3.104889|4.708197|3.501402|3.429227|2.968880|2.909386|3.643975|7.152895|5.314139|13.642724|7.961242|6.909966|7.951390|13.782785|36.858105| |1.778109|1.939777|1.819918|1.919118|2.213412|2.442677|2.247227|4.026078|3.520519|5.921877|4.489329|0.114962|6.964708|0.195383|9.284023|0.218579|0.182869|4.475912|3.964141|0.109588|3.045187|4.677749|3.654105|3.371543|2.840345|2.908572|4.191118|8.913512|5.918642|8.158218|5.290706|4.640420|5.221103|7.944581|14.116862|73.516695| |2.318993|2.325042|2.030666|1.970971|2.157295|2.521466|2.649097|3.785258|3.370827|6.613962|3.427359|0.102068|3.544659|0.088106|4.054372|0.074802|0.086969|2.552694|2.698541|0.070146|2.511352|3.936893|2.382232|2.608201|2.600537|2.291525|2.180642|3.873746|3.507926|4.593053|6.696966|10.056537|6.696251|4.600442|4.095759|5.645168|2539.412838| |17.567897|8.832894|5.663787|4.206795|3.955459|4.696053|7.061003|5.179370|3.494489|6.413240|2.900850|0.084696|2.397470|0.062650|2.968764|0.054639|0.059567|2.282444|2.682036|0.069707|3.176552|5.505248|2.224096|2.383146|2.847644|2.082631|1.985355|3.226552|3.521817|2.292213|2.532137|2.298862|1.972684|1.851190|1.966179|3.218628|83.654688|0.500000| |17.534920|8.851700|6.193975|4.423007|3.976615|4.481840|6.341087|4.857910|3.395376|6.594763|2.738616|0.077060|2.315692|0.061912|2.807638|0.052318|0.055644|2.126771|2.516022|0.067443|2.904713|4.929620|2.017092|2.103928|2.413573|1.841777|1.888729|3.104987|3.347045|2.227943|2.459212|2.252414|1.942647|1.821473|1.925371|3.153908|82.275208|0.302104|0.500000| |17.576469|8.840003|7.127908|4.712337|3.954958|4.194989|5.629827|4.474813|2.963072|5.433381|2.477622|0.070157|2.094144|0.056000|2.617945|0.049019|0.051989|2.031963|2.373040|0.063370|2.809099|4.987476|1.968760|2.050937|2.390683|1.820263|1.821349|2.966528|3.282346|1.982700|2.136201|1.955097|1.716237|1.632413|1.733091|2.885092|69.978130|0.301738|0.301946|0.500000| |6.990411|8.918649|17.706832|8.937066|5.649622|4.974789|5.664283|4.929052|3.103999|5.582504|2.550799|0.069335|2.152419|0.059070|2.695547|0.051051|0.052331|2.140966|2.554300|0.070535|3.099727|5.601017|2.026784|2.025169|2.313592|1.783665|1.970720|3.178393|3.633144|1.972295|2.055207|1.849466|1.647109|1.602492|1.730489|2.939299|63.460409|0.144082|0.165029|0.215241|0.500000| |4.087492|5.629829|8.921665|17.724155|8.942866|5.672543|4.967504|5.686278|3.393309|5.829977|2.807061|0.073346|2.365069|0.066551|2.990998|0.057268|0.056677|2.452053|2.990328|0.086013|3.715836|6.871906|2.262065|2.159665|2.412949|1.882174|2.327072|3.689540|4.423681|2.083123|2.091398|1.846689|1.666290|1.661040|1.832064|3.183799|60.752368|0.097023|0.103044|0.111980|0.215858|0.500000| |3.539076|4.919934|5.638463|8.897871|17.741252|8.914188|5.640275|9.778808|5.095091|7.941714|4.099122|0.101201|3.273811|0.093283|4.104049|0.077551|0.075023|3.529099|4.734326|0.142481|6.446605|11.379359|3.071634|2.798935|3.090014|2.332585|3.315421|5.041621|6.405400|2.698413|2.619716|2.219788|1.990702|2.023017|2.311485|4.060228|69.804278|0.090154|0.090557|0.090110|0.124156|0.214799|0.500000| |7.011731|8.909029|5.662219|4.967401|5.647666|8.948806|17.721933|9.829377|6.449402|11.439524|4.682318|0.136991|3.489653|0.089024|4.128484|0.073426|0.081222|3.196853|4.075481|0.102480|5.080228|8.022283|2.986122|3.177221|3.863669|2.595114|2.643932|4.211584|4.613278|3.200298|3.556491|3.002356|2.487621|2.353565|2.593042|4.188395|103.076807|0.210446|0.171384|0.142612|0.124261|0.107778|0.124312|0.500000| |2.165806|2.474993|2.361683|2.579106|3.089875|3.369255|2.925669|5.691846|3.804827|5.483076|4.778615|0.137123|4.229007|0.106079|7.532064|0.136913|0.147263|9.061663|6.548533|0.146306|5.899267|11.047907|17.592470|8.777694|7.014416|6.564302|7.016396|9.080887|12.523653|3.354765|2.980482|2.502545|2.332135|2.494393|2.966333|5.499799|73.296945|0.062151|0.056077|0.055780|0.058409|0.066449|0.090849|0.082059|0.500000| |1.909803|2.130825|2.020846|2.171152|2.547527|2.785726|2.489366|4.667171|3.400971|5.073932|4.478650|0.128979|4.540438|0.112198|9.354770|0.179632|0.199466|9.085130|5.416810|0.127340|4.330210|7.405909|17.528895|8.884814|5.502858|7.581558|7.472324|11.216332|10.839672|3.720952|3.164472|2.689361|2.583884|2.855819|3.446043|6.638115|76.143385|0.054922|0.050365|0.049170|0.050591|0.056312|0.074278|0.071176|0.305651|0.500000| |2.234528|2.444084|2.209213|2.285985|2.672477|3.130082|2.943378|5.338214|4.126752|6.158955|5.683579|0.204519|5.341101|0.116519|9.330479|0.147056|0.249991|6.682115|5.379732|0.116682|4.532867|7.262473|8.749082|17.440771|8.913672|8.969573|4.475940|7.206659|6.793198|4.819491|4.417258|3.634382|3.288612|3.436411|4.074508|6.875752|102.282051|0.066199|0.058994|0.056318|0.054848|0.057630|0.074064|0.089305|0.173145|0.201786|0.500000| |2.584761|2.898378|2.653607|2.764060|3.217574|3.699333|3.451105|5.876860|3.779821|5.556442|4.312634|0.139582|3.511312|0.085518|5.393652|0.094568|0.113275|4.989774|4.869090|0.108050|5.479653|10.868139|6.777367|8.778401|17.567623|6.796260|3.822463|5.660140|6.783520|3.024093|2.933459|2.502302|2.252711|2.288718|2.603880|4.521293|77.588014|0.077032|0.065107|0.066286|0.065420|0.069351|0.088212|0.100320|0.211174|0.144530|0.173612|0.500000| |2.602591|2.799581|2.475688|2.487201|2.833500|3.361102|3.336868|5.295802|3.699243|5.632131|4.251680|0.149615|3.549284|0.083702|5.275119|0.090887|0.117828|4.288476|4.182883|0.093875|4.380859|7.754365|5.419521|8.810271|17.551803|7.116351|3.248560|5.088738|5.479871|3.266011|3.312046|2.861548|2.530020|2.504257|2.788898|4.664564|90.296945|0.079845|0.066449|0.065933|0.061536|0.061974|0.075730|0.102905|0.142367|0.124273|0.212909|0.301217|0.500000| |3.018743|3.436515|3.003463|3.092036|3.726913|4.694765|4.407064|8.173241|5.408865|7.547447|6.359042|0.237840|4.583366|0.105920|6.549455|0.107667|0.136860|5.726064|6.347867|0.130443|7.177411|11.778838|6.504088|8.661400|17.600663|5.491947|3.978149|5.960179|6.702412|3.883717|3.874010|3.142750|2.711231|2.709310|3.136117|5.236265|96.183260|0.090979|0.076555|0.074635|0.072243|0.075156|0.099233|0.135764|0.171635|0.134264|0.212253|0.303616|0.303653|0.500000| |1.792663|1.933443|1.804644|1.876878|2.128693|2.353423|2.217106|3.757968|2.771933|4.314369|3.436897|0.106757|3.443866|0.083640|6.087609|0.114584|0.147309|4.698563|3.626340|0.086523|3.224305|5.632114|6.935128|8.733342|5.505633|17.550916|3.928127|6.565520|6.245972|3.191101|2.906638|2.597672|2.511027|2.682067|3.026155|5.502589|76.195154|0.052572|0.047299|0.046415|0.045800|0.048610|0.060077|0.064965|0.159557|0.227357|0.214710|0.138830|0.144016|0.122223|0.500000| |1.958763|2.083214|1.911120|1.949789|2.188779|2.463128|2.388569|3.857332|2.805175|4.393288|3.349927|0.109097|3.161264|0.075983|5.120928|0.092904|0.121224|3.976853|3.401641|0.079987|3.230867|5.722936|5.504105|8.761713|7.036214|17.556146|3.218740|5.264236|5.304014|2.996408|2.890809|2.602722|2.440016|2.497284|2.747811|4.767462|79.652457|0.058534|0.051212|0.050647|0.048517|0.050011|0.060404|0.071262|0.136922|0.148640|0.214060|0.169834|0.218008|0.143326|0.301480|0.500000| |1.914908|2.080026|1.951313|2.034610|2.302475|2.527798|2.375326|3.966933|2.778788|4.273102|3.310925|0.102742|3.092270|0.076371|5.187579|0.096532|0.115951|4.460404|3.661970|0.086626|3.510391|6.508799|6.949196|8.776256|6.844756|17.539833|3.753267|5.899280|6.411072|2.777402|2.597080|2.302494|2.175898|2.274296|2.556349|4.601878|69.825901|0.056316|0.049704|0.049915|0.049460|0.052693|0.064863|0.068811|0.193689|0.193225|0.174152|0.199795|0.173408|0.138909|0.301735|0.301583|0.500000| |2.809829|3.031076|2.607735|2.610284|3.041845|3.789253|3.779858|6.359130|6.697244|12.787933|7.204136|0.218298|6.909866|0.152167|6.617322|0.111897|0.136281|4.012891|4.583919|0.113887|4.040434|5.852972|3.479890|3.748201|3.744142|2.979394|3.156083|5.428072|4.945025|8.910940|17.782633|8.972613|5.666474|4.963156|5.651336|7.578745|221.369829|0.082004|0.079009|0.067387|0.063922|0.064035|0.080493|0.122723|0.085058|0.086220|0.123287|0.087820|0.099865|0.121813|0.079065|0.081217|0.073193|0.500000| 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