Version2.4
2021-05-21T13:10:05Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
10-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CC(C)(C)c1ccc(cc1)C(=O)c2cccc(c2)NC(=O)c3ccccc3Br C30868278
RHF
6-31G(d)
(6D,7F)
CC(C)(C)c1ccc(cc1)C(=O)c2cccc(c2)NC(=O)c3ccccc3Br
C01[X(C24H22Br1N1O2)]
144
C1
479
O=C(c1ccc(cc1)C(C)(C)C)c1cccc(c1)NC(=O)c1ccccc1Br
O=C(c1ccc(cc1)C(C)(C)C)c1cccc(c1)NC(=O)c1ccccc1Br
CC(C)(C)c1ccc(cc1)C(=O)c2cccc(NC(=O)c3ccccc3Br)c2
InChIKey=BPBIIWLYHDRNRT-UHFFFAOYSA-N
InChI=1S/C24H22BrNO2/c1-24(2,3)18-13-11-16(12-14-18)22(27)17-7-6-8-19(15-17)26-23(28)20-9-4-5-10-21(20)25/h4-15H,1-3H3,(H,26,28)
InChI=1/C24H22BrNO2/c1-24(2,3)18-13-11-16(12-14-18)22(27)17-7-6-8-19(15-17)26-23(28)20-9-4-5-10-21(20)25/h4-15H,1-3H3,(H,26,28)/f/h26H
CC(C)(C)c1ccc(cc1)C(=O)c2cccc(c2)NC(=O)c3ccccc3Br
C01[X(C24H22Br1N1O2)]
144
C01
479
O=C(c1ccc(cc1)C(C)(C)C)c1cccc(c1)NC(=O)c1ccccc1Br
O=C([C]1[CH][CH][C]([CH][CH]1)C(C)(C)C)[C]1[CH][CH][CH][C]([CH]1)NC(=O)[C]1[CH][CH][CH][CH][C]1Br
CC(C)(C)[C]1[CH][CH][C]([CH][CH]1)C(=O)[C]2[CH][CH][CH][C]([CH]2)NC(=O)[C]3[CH][CH][CH][CH][C]3Br
InChIKey=BPBIIWLYHDRNRT-UHFFFAOYSA-N
InChI=1S/C24H22BrNO2/c1-24(2,3)18-13-11-16(12-14-18)22(27)17-7-6-8-19(15-17)26-23(28)20-9-4-5-10-21(20)25/h4-15H,1-3H3,(H,26,28)
InChI=1/C24H22BrNO2/c1-24(2,3)18-13-11-16(12-14-18)22(27)17-7-6-8-19(15-17)26-23(28)20-9-4-5-10-21(20)25/h4-15H,1-3H3,(H,26,28)/f/h26H
2884.8698831865
-3695.7483934
1-A
16299.5569
112
367
479
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.08546 0.10499 0.11377 0.13322 0.13767 0.15205 0.16285 0.20815 0.22364 0.22515 0.24265 0.24743 0.25822 0.26708 0.27723 0.27851 0.28700 0.30710 0.30881 0.30888 0.31228 0.31537 0.31579 0.32024 0.32588 0.33513 0.34272 0.34911 0.35726 0.35989 0.36931 0.38348 0.38678 0.39404 0.40187 0.40387 0.40526 0.41238 0.43198 0.44164 0.44361 0.45147 0.45486 0.45728 0.46790 0.47030 0.48635 0.49293 0.49668 0.50856 0.51752 0.52341 0.53505 0.56216 0.57096 0.58426 0.59531 0.60872 0.62754 0.63267 0.65198 0.65680 0.65951 0.67290 0.67853 0.68455 0.70239 0.70891 0.71265 0.71836 0.72572 0.73256 0.74116 0.74747 0.74851 0.75252 0.76306 0.76548 0.77486 0.78032 0.78414 0.79516 0.79767 0.80224 0.80840 0.81268 0.81595 0.82235 0.82281 0.82767 0.83546 0.83592 0.84225 0.84720 0.84814 0.85312 0.86670 0.87163 0.87539 0.88119 0.88594 0.89635 0.89969 0.91460 0.92361 0.92934 0.93712 0.94711 0.95306 0.96133 0.97559 0.98750 0.99457 0.99973 1.01148 1.02071 1.02144 1.03331 1.03734 1.04302 1.05687 1.06172 1.07212 1.08031 1.08671 1.09101 1.09689 1.10130 1.10445 1.11335 1.11856 1.12173 1.12617 1.12860 1.13119 1.13511 1.13864 1.14092 1.15297 1.16096 1.16365 1.17507 1.17677 1.18109 1.18583 1.19046 1.19427 1.19986 1.20578 1.21512 1.22077 1.22851 1.23299 1.23436 1.25043 1.25643 1.26487 1.27257 1.27639 1.27843 1.29015 1.30325 1.31684 1.32848 1.33503 1.34170 1.35121 1.36509 1.37262 1.38401 1.40255 1.40327 1.40381 1.42064 1.43032 1.43945 1.44944 1.45388 1.47505 1.47914 1.49032 1.50248 1.51177 1.51320 1.52498 1.53992 1.56161 1.57973 1.60790 1.62548 1.64065 1.65140 1.67749 1.68122 1.70164 1.71122 1.72308 1.72492 1.73227 1.73886 1.74907 1.75182 1.75532 1.75857 1.76931 1.77515 1.78466 1.79004 1.80499 1.82012 1.82086 1.82617 1.85841 1.86481 1.88807 1.91200 1.92495 1.94821 1.99415 2.00129 2.02139 2.02999 2.03692 2.05222 2.07457 2.07847 2.08274 2.08404 2.09629 2.10845 2.12085 2.12494 2.13316 2.14243 2.16015 2.16878 2.18307 2.18500 2.18650 2.20342 2.20538 2.21943 2.23308 2.23676 2.24240 2.26897 2.28213 2.29529 2.30456 2.32970 2.33507 2.34674 2.36721 2.37481 2.37696 2.38932 2.40001 2.40240 2.40787 2.41230 2.41926 2.43725 2.45264 2.45653 2.46675 2.47118 2.47827 2.48514 2.48936 2.49376 2.50754 2.50912 2.53830 2.57381 2.58084 2.59487 2.59945 2.60380 2.61145 2.61922 2.62554 2.62819 2.63717 2.64022 2.64794 2.65516 2.65762 2.66254 2.67423 2.69958 2.70862 2.74546 2.75679 2.79586 2.81857 2.83999 2.86188 2.87272 2.88737 2.90871 2.93061 2.94108 2.95397 2.96217 2.97859 2.98770 2.98987 3.01720 3.02628 3.03920 3.04687 3.06765 3.06917 3.07966 3.08709 3.09504 3.11371 3.12842 3.14453 3.15401 3.17027 3.18649 3.20012 3.22576 3.25247 3.28436 3.32109 3.33501 3.37554 3.38032 3.42135 3.48922 3.52535 3.58248 3.65694 3.78092 3.83030 3.87405 4.41084 4.45756 4.49412 4.50992 4.52488 4.53223 4.55656 4.55924 4.57241 4.59023 4.62332 4.63230 4.65747 4.71460 4.74348 4.75311 4.75785 4.77522 4.77978 4.82037 4.84533 4.92827 4.97261 5.09399 5.13272 5.18772 5.23435 9.29334 74.83070
11.06923
5.8778 -0.6704 -1.5876
6.1252
|XX|YY|ZZ|XY|XZ|YZ|
-143.2785 -172.8705 -179.0645 18.2449 -4.1267 -7.7939
|XX|YY|ZZ|XY|XZ|YZ|
21.7926 -7.7993 -13.9933 18.2449 -4.1267 -7.7939
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
286.9216 -49.7911 44.5231 96.9443 -102.5144 -27.3512 29.9178 -31.1682 -15.1953 2.4221
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-13246.6458 -5847.7345 -1124.3325 -192.1652 -263.5466 28.6898 -240.6993 77.4217 -103.1409 -3359.3865 -2561.0241 -1287.2439 -92.2630 125.6395 -22.5152
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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
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6.6052 13.2284 22.4721 25.0113 37.7585 59.2747 67.2756 78.4531 87.9434 127.3591 136.5647 158.9245 175.5576 187.1612 227.2199 238.7187 250.8699 264.4570 284.7155 304.7818 308.6715 340.6149 345.4390 355.2101 368.0662 370.8104 383.3090 405.0625 430.4015 435.4269 462.0474 464.1855 484.2286 497.5258 506.0852 528.6408 565.2950 568.7528 595.6289 621.7276 654.2372 656.7432 699.8591 710.4464 729.9979 757.0754 775.9713 798.1962 804.8475 817.6736 849.9115 860.6676 878.3874 910.8445 911.6208 945.9096 958.8105 965.4059 986.1344 1006.9432 1012.9067 1020.7969 1047.6800 1051.8267 1052.4720 1072.8957 1090.8855 1095.1345 1105.2133 1116.2034 1119.2834 1119.8232 1125.4816 1136.9199 1141.7785 1146.2938 1153.7132 1198.7146 1205.4223 1206.6165 1225.1650 1233.4022 1237.3787 1248.0318 1264.3209 1292.8025 1319.6535 1324.4668 1327.9924 1349.8337 1359.0709 1370.2449 1396.6380 1414.8083 1417.1069 1427.3586 1464.1780 1468.2768 1549.2570 1554.6575 1570.5248 1586.3753 1589.2400 1599.8941 1631.4109 1634.3123 1638.7102 1643.2331 1651.0695 1654.5505 1657.6292 1668.3238 1689.6893 1710.3348 1756.8657 1767.3506 1793.5223 1797.5610 1813.1375 1816.9388 1951.4410 1969.7467 3202.2253 3202.7228 3213.0257 3262.1653 3262.7487 3273.3629 3274.6064 3279.3636 3281.9777 3356.0861 3365.5887 3377.3486 3377.4507 3380.5790 3393.4461 3397.9600 3406.1425 3408.5517 3413.2940 3418.8317 3451.0005 3879.8255
9.3451 9.3300 6.0316 3.2085 5.4970 4.1426 5.0011 4.9690 4.7246 6.2730 12.6957 5.1163 4.6286 4.4307 2.8262 5.0939 2.5404 1.6776 1.7526 2.9596 2.0593 7.7040 3.6123 4.9345 1.2576 2.0595 4.2481 4.8602 2.9444 5.4829 3.0490 3.8635 3.3507 2.9673 2.5229 1.3636 4.3604 5.1133 3.6871 3.8031 4.6102 4.0780 7.0012 6.4777 5.7094 4.0485 3.4399 4.4801 3.5160 5.2999 1.8576 2.7685 2.4497 1.9351 2.2836 5.1449 1.2557 1.8039 4.8324 1.4319 1.7110 1.7129 1.5281 1.2337 1.7770 2.5673 5.6832 1.4034 1.5866 1.4412 1.6873 1.5797 5.8587 1.3725 1.4371 2.8240 1.3864 2.3841 3.0017 2.1109 2.4100 1.9986 2.3285 1.8927 2.1995 3.1973 1.3712 1.4326 1.2553 2.6211 2.5851 2.6354 1.8691 1.8526 2.8440 3.5333 1.3699 1.3488 1.4838 1.2368 1.9363 1.2220 3.6271 2.0004 1.0502 1.0480 1.0561 2.1305 1.0746 2.3556 1.0515 1.0644 2.2195 2.1180 5.5855 5.5037 5.2204 5.6613 5.2000 5.3008 12.8939 10.2059 1.0370 1.0363 1.0374 1.1028 1.1027 1.1027 1.1032 1.1029 1.1018 1.0900 1.0886 1.0916 1.0892 1.0942 1.0966 1.0899 1.0945 1.0962 1.0946 1.0936 1.0928 1.0787
0.0002 0.0010 0.0018 0.0012 0.0046 0.0086 0.0133 0.0180 0.0215 0.0599 0.1395 0.0761 0.0841 0.0914 0.0860 0.1710 0.0942 0.0691 0.0837 0.1620 0.1156 0.5266 0.2540 0.3668 0.1004 0.1668 0.3677 0.4698 0.3214 0.6125 0.3835 0.4905 0.4629 0.4328 0.3807 0.2245 0.8210 0.9745 0.7707 0.8661 1.1626 1.0363 2.0204 1.9263 1.7926 1.3672 1.2203 1.6817 1.3419 2.0877 0.7906 1.2083 1.1136 0.9459 1.1182 2.7122 0.6802 0.9906 2.7688 0.8554 1.0343 1.0516 0.9882 0.8042 1.1597 1.7412 3.9847 0.9917 1.1419 1.0579 1.2454 1.1672 4.3725 1.0453 1.1038 2.1863 1.0873 2.0184 2.5698 1.8107 2.1314 1.7914 2.1005 1.7370 2.0715 3.1485 1.4069 1.4806 1.3043 2.8138 2.8132 2.9153 2.1480 2.1849 3.3650 4.2413 1.7304 1.7132 2.0983 1.7613 2.8139 1.8119 5.3974 3.0169 1.6468 1.6492 1.6709 3.3894 1.7259 3.7994 1.7022 1.7455 3.7336 3.6504 10.1576 10.1286 9.8939 10.7779 10.0720 10.3103 28.9297 23.3304 6.2650 6.2629 6.3097 6.9142 6.9162 6.9614 6.9697 6.9880 6.9924 7.2333 7.2653 7.3364 7.3205 7.3674 7.4399 7.4146 7.4813 7.5039 7.5139 7.5315 7.6680 9.5666
1.0593 0.5175 0.5772 0.3269 3.4633 0.1744 0.3102 1.6809 1.2722 1.1486 2.3641 0.0662 3.3793 1.4359 0.4344 1.6395 0.9485 1.1125 1.3813 3.0288 2.4531 3.5659 1.3675 6.5625 0.4314 0.9877 2.2237 12.5397 3.4600 3.3058 1.0608 3.7860 1.1274 5.4117 27.8685 45.3945 3.2901 5.5831 3.0783 2.1941 24.5285 16.0835 0.8016 10.0273 17.6167 6.0246 23.6247 18.7050 9.1385 10.6471 27.4603 75.4849 19.0528 15.7676 7.6118 24.8684 2.2050 22.4712 34.2075 2.1426 1.7791 0.3065 10.6376 1.4013 16.5854 21.3623 0.8764 3.0364 0.1785 1.5428 1.9831 0.8625 26.3859 0.2836 3.9905 10.3602 0.0134 16.6624 4.0553 5.3113 11.5639 6.2496 13.2814 25.9765 12.9137 7.9942 27.0309 5.8347 12.6983 2.4172 52.0378 0.0543 132.7306 115.6981 50.4140 270.6026 20.9787 9.6743 9.8432 3.0986 27.0751 2.2922 186.7210 20.5284 0.0177 0.0898 0.4758 24.9753 3.6905 7.5992 4.6599 6.0229 10.8208 353.3226 10.8022 6.9202 131.1174 24.8499 3.6396 74.2046 277.3492 290.0293 32.6900 27.6736 34.8656 6.4390 8.3621 96.3220 50.0817 36.9085 59.6707 13.5622 2.2534 11.1389 19.3065 23.7751 19.6670 6.2948 9.1729 7.3794 5.2297 8.2576 0.0265 47.0049
2.7833 1.9058 1.9253 1.0134 2.3880 1.3301 1.2260 6.6303 2.6507 4.5872 1.1404 3.5040 1.9098 2.3485 2.5291 5.3675 1.3299 1.7789 0.6958 1.3796 0.6688 6.0766 0.9743 2.2891 0.4957 0.7805 0.9163 3.8114 0.4795 3.8304 0.5997 1.6063 1.4180 0.6946 2.5371 3.4696 3.1909 1.0778 0.9354 6.9901 2.8246 2.6471 7.3384 8.2405 1.7253 2.6041 3.1349 10.4432 7.3959 14.8375 2.0600 0.7665 1.7854 2.2771 7.3566 3.3994 2.6051 1.4202 3.6538 1.9798 9.8637 7.9973 1.3880 0.2522 1.6940 8.4921 39.6884 0.4301 2.0614 0.8075 0.4843 0.4332 21.8427 0.5635 4.9400 13.2495 4.0677 17.1466 12.0936 4.1480 3.3830 16.7255 6.2923 1.4132 14.1569 9.9321 3.6244 0.5838 5.3843 8.6963 32.7132 6.6984 8.2247 7.0924 2.6819 16.1749 3.2764 2.5517 3.0331 1.6875 1.3865 1.5101 9.5173 0.5213 10.7105 14.8017 21.4133 2.3663 20.4492 0.7659 18.3227 2.9228 3.6271 5.5522 1.0815 11.4730 31.1180 35.7303 83.1642 161.3034 84.7081 14.9204 1.6434 11.2307 316.1785 15.7977 17.4664 171.3663 76.3165 54.4050 71.9509 69.1154 48.3763 84.7863 53.4613 173.0549 176.3758 53.6725 79.7081 157.7189 122.1352 86.1411 35.0483 65.1192
0.7472 0.7157 0.7497 0.7488 0.7499 0.7394 0.6781 0.6616 0.7389 0.7157 0.6957 0.7372 0.6127 0.6715 0.7496 0.7497 0.1606 0.4574 0.2322 0.1870 0.6135 0.2928 0.6679 0.7484 0.7459 0.6382 0.7457 0.4671 0.7233 0.1257 0.3041 0.6246 0.3162 0.7092 0.4943 0.5780 0.2324 0.7152 0.3726 0.0862 0.7500 0.4839 0.7159 0.2243 0.7343 0.6279 0.1305 0.0505 0.1396 0.0181 0.7317 0.6516 0.2979 0.4977 0.7485 0.2481 0.5891 0.6203 0.1564 0.7500 0.7497 0.7016 0.7482 0.1870 0.1368 0.1481 0.1081 0.3472 0.4805 0.6663 0.7180 0.7409 0.1709 0.2154 0.5492 0.1567 0.7491 0.0878 0.7164 0.6767 0.6906 0.1589 0.5581 0.3733 0.1088 0.1668 0.4343 0.2084 0.1309 0.7393 0.2405 0.4068 0.0792 0.0793 0.1210 0.5685 0.4260 0.5639 0.5149 0.7456 0.1777 0.7496 0.6729 0.4911 0.7483 0.7493 0.7387 0.2998 0.7490 0.2195 0.7439 0.1743 0.4453 0.4593 0.3807 0.5647 0.2539 0.6681 0.6398 0.4556 0.1388 0.1983 0.7305 0.1775 0.0287 0.7496 0.7499 0.6898 0.7009 0.7494 0.7457 0.6009 0.5630 0.7453 0.4317 0.2824 0.2245 0.5556 0.2175 0.1551 0.1945 0.1409 0.2046 0.1782
0.8553 0.8343 0.8569 0.8564 0.8571 0.8502 0.8081 0.7963 0.8498 0.8343 0.8205 0.8487 0.7598 0.8035 0.8569 0.8570 0.2768 0.6277 0.3769 0.3151 0.7604 0.4529 0.8009 0.8561 0.8545 0.7792 0.8543 0.6367 0.8394 0.2234 0.4664 0.7689 0.4805 0.8299 0.6616 0.7326 0.3772 0.8339 0.5430 0.1587 0.8571 0.6522 0.8344 0.3664 0.8468 0.7714 0.2309 0.0962 0.2451 0.0355 0.8451 0.7890 0.4590 0.6646 0.8561 0.3976 0.7414 0.7656 0.2704 0.8571 0.8570 0.8247 0.8560 0.3151 0.2407 0.2580 0.1951 0.5154 0.6491 0.7997 0.8358 0.8512 0.2919 0.3545 0.7090 0.2709 0.8566 0.1614 0.8347 0.8072 0.8170 0.2742 0.7164 0.5436 0.1962 0.2859 0.6056 0.3449 0.2314 0.8501 0.3877 0.5783 0.1468 0.1469 0.2158 0.7249 0.5974 0.7212 0.6797 0.8542 0.3018 0.8569 0.8045 0.6587 0.8560 0.8567 0.8497 0.4613 0.8565 0.3600 0.8532 0.2969 0.6162 0.6295 0.5515 0.7218 0.4050 0.8010 0.7803 0.6260 0.2437 0.3309 0.8443 0.3015 0.0557 0.8569 0.8571 0.8164 0.8241 0.8568 0.8544 0.7507 0.7204 0.8540 0.6031 0.4404 0.3667 0.7143 0.3572 0.2685 0.3256 0.2470 0.3397 0.3025
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
6 6 6 6 6 6 6 6 6 6 6 8 6 6 6 6 6 6 7 6 8 6 6 6 6 6 6 35 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 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783
9940.8419 21267.2469 28230.7279
0.99858 0.05291 -0.00605 -0.05279 0.99841 0.01975 0.00708 -0.01940 0.99979
1
0.00871 0.00407 0.00307
0.18155 0.08486 0.06393
9.50 19.03 32.33 35.99 54.33 85.28 96.79 112.88 126.53 183.24 196.49 228.66 252.59 269.28 326.92 343.46 360.95 380.49 409.64 438.51 444.11 490.07 497.01 511.07 529.57 533.51 551.50 582.79 619.25 626.48 664.78 667.86 696.70 715.83 728.14 760.60 813.33 818.31 856.98 894.53 941.30 944.91 1006.94 1022.17 1050.30 1089.26 1116.45 1148.43 1158.00 1176.45 1222.83 1238.31 1263.80 1310.50 1311.62 1360.95 1379.51 1389.00 1418.83 1448.77 1457.35 1468.70 1507.38 1513.34 1514.27 1543.66 1569.54 1575.65 1590.16 1605.97 1610.40 1611.18 1619.32 1635.77 1642.76 1649.26 1659.94 1724.68 1734.33 1736.05 1762.74 1774.59 1780.31 1795.64 1819.08 1860.05 1898.69 1905.61 1910.68 1942.11 1955.40 1971.48 2009.45 2035.59 2038.90 2053.65 2106.63 2112.52 2229.04 2236.81 2259.63 2282.44 2286.56 2301.89 2347.24 2351.41 2357.74 2364.25 2375.52 2380.53 2384.96 2400.35 2431.09 2460.79 2527.74 2542.82 2580.48 2586.29 2608.70 2614.17 2807.69 2834.03 4607.29 4608.00 4622.83 4693.53 4694.37 4709.64 4711.43 4718.27 4722.03 4828.66 4842.33 4859.25 4859.40 4863.90 4882.41 4888.91 4900.68 4904.15 4910.97 4918.94 4965.22 5582.20
0.431499
0.455598
0.456543
0.372338
-3695.316895
-3695.292795
-3695.291851
-3695.376056
2.824250D-04
MUNgauss
RevisionA2.1
retrievium
21-May-2021
DUDE CC(C)(C)c1ccc(cc1)C(=O)c2cccc(c2)NC(=O)c3ccccc3Br C30868278
RHF
6-31G(d)
(6D,10F)
C1
435.083390
|X|Y|Z|
68.106540 103.613314 30.421518
59.877237
21
|36.858105|
|12.360050|36.858105|
|7.567232|12.359737|36.858105|
|7.651999|12.400666|7.652900|36.858105|
|7.577368|12.392097|7.580995|7.458627|36.858105|
|6.224916|7.492115|6.221289|4.936680|13.606260|36.858105|
|4.386952|4.984719|4.385515|3.828410|7.861804|13.843727|36.858105|
|3.750807|4.369813|3.758724|3.687038|6.749094|7.907913|13.654627|36.858105|
|4.000942|4.947686|4.009860|4.454532|7.862523|6.916523|7.983236|13.749203|36.858105|
|5.274150|7.408745|5.279620|6.592909|13.726404|8.005810|6.913476|7.898896|13.715066|36.858105|
|2.929125|3.254464|2.924941|2.870613|4.412319|5.071689|7.688451|12.726701|7.489466|5.000176|36.858105|
|2.748603|2.937211|2.681488|2.563342|3.819236|4.587119|6.822765|8.144196|5.331821|4.035918|15.891123|73.516695|
|2.495790|2.796258|2.550858|2.590147|3.595665|3.811061|4.972661|7.287329|6.148681|4.255759|12.656462|14.510560|36.858105|
|2.173264|2.363732|2.167014|2.219198|2.913600|3.079483|3.847475|5.007134|4.418678|3.342378|7.686259|12.126671|13.686078|36.858105|
|1.924343|2.095488|1.943316|2.012029|2.506155|2.581701|3.074416|3.828872|3.619551|2.873613|5.070901|8.160591|7.939110|13.800486|36.858105|
|1.897226|2.103500|1.968645|2.051442|2.494810|2.512062|2.920080|3.633082|3.603943|2.901235|4.457027|6.863708|6.876255|7.945389|13.746842|36.858105|
|2.096903|2.386375|2.239732|2.328554|2.877595|2.859504|3.324607|4.263678|4.358247|3.428979|5.010792|7.214455|7.925671|6.862151|7.930629|13.751091|36.858105|
|2.434391|2.811648|2.607601|2.671064|3.556642|3.594809|4.387670|6.145349|6.044858|4.333527|7.514895|9.560329|13.728864|7.914961|6.869329|7.935351|13.715442|36.858105|
|1.983176|2.279606|2.177218|2.272229|2.668786|2.592456|2.890687|3.534548|3.755088|3.151133|3.823253|5.692886|5.134040|4.545354|5.171430|7.910980|13.456198|7.781621|53.358707|
|2.094770|2.457532|2.351525|2.509475|2.840548|2.667617|2.876883|3.474227|3.902114|3.409977|3.498397|5.180596|4.332429|3.709415|3.951483|5.258846|7.697531|6.266303|19.070728|36.858105|
|2.383392|2.864854|2.692854|2.966953|3.360800|3.051085|3.242307|3.993160|4.804486|4.221527|3.797299|5.477348|4.523180|3.696176|3.724745|4.619553|6.624965|6.477582|11.466502|15.943343|73.516695|
|1.861243|2.159605|2.107655|2.234297|2.405208|2.260298|2.381375|2.750061|3.031269|2.784424|2.751482|4.234942|3.250045|2.920791|3.152447|4.028409|5.054628|4.236806|10.798389|12.620006|14.286931|36.858105|
|1.683960|1.916782|1.856304|1.996545|2.109091|1.987674|2.090685|2.397117|2.624579|2.422954|2.432388|3.811464|2.872889|2.694586|2.993086|3.805993|4.362546|3.564564|8.521847|7.623970|10.048014|13.708849|36.858105|
|1.535107|1.732646|1.696516|1.812013|1.869877|1.766268|1.835938|2.058362|2.230535|2.104387|2.075486|3.310704|2.384021|2.262506|2.485480|3.028085|3.339104|2.848521|5.961626|5.035751|7.372738|7.891906|13.764819|36.858105|
|1.520146|1.723185|1.715130|1.801139|1.838863|1.738021|1.788729|1.973990|2.127554|2.039497|1.965959|3.151446|2.210985|2.072365|2.228101|2.654967|2.967306|2.626183|5.176390|4.438652|6.754198|6.843716|7.962827|13.767667|36.858105|
|1.644543|1.890443|1.905016|1.966823|2.022194|1.908914|1.958129|2.154243|2.323478|2.237412|2.120420|3.374454|2.366446|2.167508|2.289090|2.724277|3.155439|2.858673|5.572933|5.002055|7.671038|7.903236|6.895293|7.941266|13.758547|36.858105|
|1.831744|2.137312|2.139630|2.210136|2.335133|2.197221|2.275787|2.551621|2.779662|2.632790|2.504528|3.907885|2.841043|2.537418|2.666344|3.248272|3.972509|3.582117|7.480011|7.501478|10.846291|13.723954|7.976551|6.885739|7.955060|13.771711|36.858105|
|2.046213|2.443343|2.528193|2.475297|2.674531|2.531170|2.593760|2.844454|3.058015|2.948087|2.711882|4.217437|2.957167|2.547185|2.563837|3.006318|3.756476|3.709973|6.399151|5.966780|10.111770|6.641162|4.584419|4.086702|4.613715|6.743197|10.049508|2539.412838|
|17.574391|8.690911|6.867640|5.512157|6.846552|6.811562|4.714862|3.794565|3.808541|4.707348|2.994215|5.116114|2.497616|2.182496|1.916365|1.871032|2.055264|2.397520|2.623761|2.008128|4.010166|1.783725|1.613993|1.472773|1.459819|1.579820|1.757951|67.157318|0.500000|
|17.552565|8.742488|5.486786|6.916100|6.903618|5.652818|4.268090|3.793326|4.119781|5.351407|2.985735|4.981064|2.547913|2.238854|1.977054|1.934133|2.118954|2.453865|2.703933|2.088177|4.228166|1.845778|1.684283|1.530345|1.501977|1.610896|1.793770|66.885558|0.301913|0.500000|
|17.538664|8.774669|6.907390|7.069816|5.499841|4.681560|3.535244|3.106655|3.316074|4.221759|2.515707|4.227694|2.196176|1.939003|1.742055|1.727392|1.898730|2.164555|2.475455|1.929365|3.871681|1.742215|1.586042|1.459998|1.453476|1.568821|1.728580|65.488701|0.302115|0.301112|0.500000|
|6.908026|8.774083|17.538426|7.069186|5.501116|4.680188|3.534565|3.111189|3.321093|4.224344|2.513009|4.148686|2.233914|1.934474|1.756260|1.781511|2.004330|2.285339|2.677397|2.127383|4.284186|1.942411|1.729673|1.598841|1.623723|1.793674|1.984240|78.801038|0.170119|0.140841|0.207317|0.500000|
|5.487136|8.743535|17.553774|6.918916|6.908340|5.647631|4.265461|3.807224|4.136501|5.361410|2.978000|4.769885|2.651102|2.227106|2.012755|2.070090|2.393671|2.785476|3.216386|2.594246|5.327982|2.328414|2.018906|1.841151|1.876456|2.114368|2.396132|99.296653|0.140125|0.122484|0.140848|0.301099|0.500000|
|6.868133|8.692362|17.573343|5.512796|6.851311|6.808972|4.714149|3.803728|3.817135|4.712270|2.990072|4.976587|2.554772|2.176224|1.935832|1.941681|2.193664|2.567998|2.872468|2.238601|4.482841|2.004452|1.768848|1.618219|1.635717|1.814475|2.034181|82.057149|0.204354|0.140137|0.170084|0.302089|0.301854|0.500000|
|6.945427|8.713227|5.510281|17.556615|6.722819|4.575116|3.705265|3.690512|4.582079|6.690596|2.899918|4.594423|2.632743|2.276670|2.063964|2.091977|2.352301|2.685410|3.096016|2.499209|5.263397|2.211106|2.000599|1.808204|1.775581|1.914732|2.148681|79.619587|0.140586|0.206526|0.174455|0.142992|0.140616|0.122299|0.500000|
|5.509940|8.712693|6.943752|17.559882|6.726037|4.574641|3.705188|3.696516|4.592785|6.701123|2.897561|4.524742|2.678044|2.271987|2.080575|2.158642|2.491873|2.845809|3.371678|2.804095|6.013573|2.499334|2.202397|1.991845|1.990887|2.198486|2.492731|96.223377|0.122285|0.140596|0.142986|0.174354|0.206536|0.140575|0.300848|0.500000|
|7.052175|8.833352|7.053715|17.554944|5.466003|4.071600|3.232216|3.073172|3.557025|4.802133|2.480333|4.014299|2.259547|1.971016|1.805285|1.839792|2.063769|2.324827|2.765060|2.234650|4.603707|2.032843|1.834929|1.688438|1.690082|1.838286|2.032607|77.151424|0.143278|0.171660|0.215925|0.215936|0.171750|0.143291|0.302360|0.302301|0.500000|
|6.554931|6.972222|6.538347|4.502922|8.863741|17.733161|9.026320|5.652409|4.976167|5.667258|4.152016|7.076325|3.222942|2.698454|2.297394|2.230297|2.496843|3.044626|3.120917|2.350710|4.688156|2.037242|1.806194|1.625303|1.610718|1.765967|2.004750|78.770014|0.229053|0.154581|0.139115|0.138921|0.154079|0.228195|0.113606|0.113532|0.108866|0.500000|
|3.795575|4.077496|3.787812|3.208102|5.613315|8.945677|17.747594|8.931179|5.674298|4.975453|7.207203|13.546131|4.659716|3.771000|2.998830|2.793682|3.099653|3.987527|3.655429|2.617144|5.092401|2.200651|1.949024|1.724993|1.684252|1.836570|2.113383|81.683434|0.117234|0.102239|0.087605|0.087483|0.101893|0.116953|0.086236|0.086162|0.077814|0.217914|0.500000|
|3.379559|4.059808|3.385892|3.932421|5.637807|4.977776|5.652346|8.888554|17.752113|8.978319|6.834825|8.643493|6.779007|4.874662|4.093868|4.181400|5.178164|7.141701|5.953797|4.566030|10.324646|3.402697|2.955195|2.456304|2.298447|2.486294|3.008402|108.068088|0.088574|0.097925|0.080449|0.080557|0.098270|0.088739|0.115177|0.115438|0.089288|0.107968|0.124242|0.500000|
|4.892719|6.811521|4.895412|7.605296|8.886743|5.660458|4.978396|5.662951|9.016833|17.776217|4.093284|6.006144|3.742876|3.040298|2.702587|2.781227|3.277198|3.946679|4.230545|3.474370|7.831137|2.876147|2.518527|2.191388|2.119731|2.315650|2.713473|101.269857|0.116067|0.140568|0.114278|0.114313|0.140723|0.116132|0.231298|0.231696|0.148260|0.123915|0.107998|0.220539|0.500000|
|2.148911|2.286944|2.089828|2.125935|2.799047|3.017137|3.788573|4.706208|4.021142|3.125633|7.208346|13.452823|8.934548|17.757947|8.904486|5.643874|4.949694|5.647727|4.926067|3.077489|5.512775|2.509764|2.343083|2.009212|1.855846|1.933238|2.224437|76.596097|0.060558|0.061877|0.053221|0.052032|0.058842|0.058805|0.060795|0.059578|0.052769|0.074446|0.106372|0.118211|0.078507|0.500000|
|1.765151|1.894738|1.762322|1.825768|2.225861|2.295609|2.689766|3.229145|3.059855|2.508502|4.131070|7.028575|5.642975|8.928591|17.723012|8.930977|5.647734|4.950559|5.711941|3.327922|5.563288|2.781317|2.715713|2.306327|2.065323|2.091796|2.382418|77.218898|0.048947|0.050523|0.044700|0.044639|0.050375|0.048871|0.052165|0.052106|0.045939|0.057586|0.073849|0.094356|0.066100|0.214112|0.500000|
|1.729128|1.906068|1.796653|1.879682|2.212764|2.210803|2.511745|3.025930|3.045042|2.542759|3.560526|5.656096|4.952469|5.648783|8.907364|17.699913|8.924399|5.644592|9.917033|4.949327|7.425383|4.079014|4.080859|3.255810|2.786090|2.783281|3.247179|97.960034|0.047257|0.048926|0.044152|0.045616|0.052495|0.049098|0.053247|0.055025|0.047287|0.055215|0.067079|0.096919|0.068837|0.124038|0.215358|0.500000|
|2.656605|3.173240|2.969674|3.003212|4.085816|4.046793|4.834376|6.746036|7.046649|5.075169|6.894169|8.767474|8.893758|5.634574|4.957943|5.661522|8.954655|17.815084|9.720088|6.774588|13.816627|4.496165|3.601930|2.895020|2.730738|3.059341|3.930634|147.827492|0.072197|0.073311|0.065336|0.071232|0.090121|0.080561|0.082403|0.090689|0.071716|0.093572|0.117564|0.221009|0.126856|0.124169|0.107617|0.124478|0.500000|
|1.801834|2.046197|1.975524|2.039030|2.353715|2.307951|2.556193|3.034009|3.152594|2.710705|3.311119|5.107691|4.309567|4.051463|4.797225|7.272190|9.230881|5.851156|26.071470|9.443807|10.878948|7.724374|6.716241|4.759258|4.060492|4.253440|5.471792|150.812504|0.048870|0.050047|0.046259|0.050043|0.059330|0.053481|0.056574|0.061375|0.051259|0.057588|0.067118|0.099164|0.074368|0.091917|0.113180|0.214433|0.149011|0.500000|
|1.673532|1.888771|1.804719|1.965133|2.092916|1.976299|2.096129|2.431193|2.664827|2.424872|2.503205|3.920874|3.012369|2.887878|3.292534|4.267625|4.697633|3.698977|8.854233|7.124764|9.657603|8.934480|17.712380|8.929384|5.658098|4.963206|5.665906|129.634184|0.044569|0.046901|0.043641|0.046657|0.053968|0.047854|0.055338|0.059636|0.050017|0.049711|0.054307|0.084777|0.069976|0.069374|0.083415|0.131463|0.100204|0.192910|0.500000|
|1.436839|1.604385|1.564335|1.679888|1.722793|1.631519|1.695091|1.892656|2.041707|1.929664|1.919034|3.089554|2.196093|2.121985|2.348383|2.818789|2.999255|2.564417|5.115167|4.112500|6.226438|5.629078|8.925049|17.728922|8.907612|5.644806|4.959551|113.011497|0.038323|0.039967|0.038073|0.041156|0.046749|0.041527|0.046854|0.050842|0.043703|0.041875|0.044437|0.062378|0.055844|0.052819|0.061531|0.085555|0.071308|0.113725|0.215524|0.500000|
|1.414880|1.590741|1.590345|1.664100|1.679768|1.592090|1.629931|1.778914|1.905041|1.842009|1.770472|2.867197|1.967074|1.860162|1.992379|2.328757|2.549955|2.288758|4.279296|3.549824|5.581581|4.937436|5.653005|8.908514|17.725349|8.942023|5.659708|130.834002|0.037793|0.038809|0.037800|0.042142|0.048097|0.042211|0.045549|0.050792|0.043758|0.041298|0.042853|0.056652|0.053153|0.046775|0.051882|0.067984|0.065810|0.093066|0.124234|0.214191|0.500000|
|1.606635|1.844796|1.886863|1.915145|1.949143|1.845512|1.876130|2.030672|2.172755|2.121143|1.984110|3.184562|2.172911|1.988370|2.073640|2.416251|2.772612|2.579154|4.695335|4.082343|6.552221|5.640705|4.966745|5.645838|8.902568|17.756887|8.948913|223.250536|0.042959|0.043427|0.042824|0.049669|0.058389|0.050011|0.051329|0.059440|0.050158|0.047851|0.049093|0.063525|0.060784|0.049763|0.052915|0.067981|0.077213|0.098671|0.107751|0.124033|0.215129|0.500000|
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