Version2.2
2021-02-21T10:34:37Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
26-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCOc1cccc2c1O[C@H](N3[C@@H]2CC(=N3)c4ccccc4O)c5c(ccs5)C C10215906
RHF
6-31G(d)
(6D,7F)
CCOc1cccc2c1O[C@H](N3[C@@H]2CC(=N3)c4ccccc4O)c5c(ccs5)C
C01[X(C23H22N2O3S1)]
147
C1
483
CCOc1cccc2c1O[C@H](N1[C@@H]2CC(=N1)c1ccccc1O)c1sccc1C
CCOc1cccc2c1O[C@H](N1[C@@H]2CC(=N1)c1ccccc1O)c1sccc1C
CCOc1cccc2[C@H]3CC(=NN3[C@@H](Oc12)c4sccc4C)c5ccccc5O
InChIKey=DNLGNANDJKVQJH-JPYJTQIMSA-N
InChI=1S/C23H22N2O3S/c1-3-27-20-10-6-8-16-18-13-17(15-7-4-5-9-19(15)26)24-25(18)23(28-21(16)20)22-14(2)11-12-29-22/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23+/m1/s1
InChI=1/C23H22N2O3S/c1-3-27-20-10-6-8-16-18-13-17(15-7-4-5-9-19(15)26)24-25(18)23(28-21(16)20)22-14(2)11-12-29-22/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23+/m1/s1
CCOc1cccc2c1O[C@H](N3[C@@H]2CC(=N3)c4ccccc4O)c5c(ccs5)C
C01[X(C23H22N2O3S1)]
147
C01
483
CCOc1cccc2c1O[C@H](N1[C@@H]2CC(=N1)c1ccccc1O)c1sccc1C
CCO[C]1[CH][CH][CH][C]2[C]1O[C@@H](C1=[C]([CH]=CS1)C)N1[C@@H]2CC(=N1)[C]1[CH][CH][CH][CH][C]1O
CCO[C]1[CH][CH][CH][C]2[C]1O[C@H](N3N=C(C[C@H]23)[C]4[CH][CH][CH][CH][C]4O)c5sccc5C
InChIKey=DNLGNANDJKVQJH-JPYJTQIMSA-N
InChI=1S/C23H22N2O3S/c1-3-27-20-10-6-8-16-18-13-17(15-7-4-5-9-19(15)26)24-25(18)23(28-21(16)20)22-14(2)11-12-29-22/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23+/m1/s1
InChI=1/C23H22N2O3S/c1-3-27-20-10-6-8-16-18-13-17(15-7-4-5-9-19(15)26)24-25(18)23(28-21(16)20)22-14(2)11-12-29-22/h4-12,18,23,26H,3,13H2,1-2H3/t18-,23+/m1/s1
2947.6652951487
-1614.7245764
1-A
12537.8783
107
376
483
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.10522 0.13234 0.14695 0.15631 0.15969 0.20022 0.21384 0.22341 0.23459 0.23796 0.24142 0.25722 0.26503 0.27115 0.27888 0.28320 0.28442 0.29143 0.29424 0.30447 0.30592 0.31260 0.31456 0.32301 0.32649 0.32839 0.33306 0.33460 0.34007 0.34303 0.34842 0.36253 0.37009 0.37993 0.39381 0.39733 0.40253 0.40862 0.41314 0.42716 0.43120 0.44081 0.44150 0.45544 0.47404 0.48419 0.48646 0.49963 0.50370 0.50617 0.51903 0.53146 0.54211 0.54671 0.55081 0.56685 0.58165 0.60019 0.60377 0.61451 0.62594 0.63643 0.65976 0.68175 0.68218 0.69579 0.70513 0.70869 0.71634 0.72440 0.74088 0.74414 0.75090 0.75429 0.75916 0.76603 0.77355 0.77502 0.78023 0.78100 0.78815 0.79598 0.79812 0.80940 0.81141 0.81728 0.82506 0.82671 0.83012 0.83627 0.83801 0.84095 0.84717 0.85112 0.86305 0.86812 0.87173 0.88194 0.88876 0.89037 0.90150 0.90210 0.91312 0.91966 0.92961 0.94322 0.94843 0.95130 0.96154 0.96740 0.97672 0.97880 0.98774 0.99830 1.01117 1.01595 1.03792 1.05442 1.05762 1.06919 1.07463 1.08006 1.08639 1.09289 1.10229 1.10401 1.10756 1.11268 1.11511 1.12343 1.12564 1.13084 1.13408 1.14218 1.14574 1.15069 1.15432 1.16037 1.16427 1.16883 1.17918 1.18285 1.18705 1.18883 1.19007 1.19710 1.20511 1.21263 1.22004 1.22284 1.23099 1.23979 1.24363 1.25279 1.25657 1.26766 1.27305 1.28562 1.28861 1.29163 1.29501 1.30321 1.30848 1.32004 1.32932 1.33704 1.34142 1.35561 1.36450 1.36891 1.38246 1.40291 1.40978 1.41672 1.42583 1.43871 1.44822 1.46341 1.48574 1.49209 1.50091 1.50692 1.51960 1.53601 1.54553 1.55006 1.56421 1.58169 1.59411 1.61452 1.62721 1.62879 1.63706 1.64613 1.66100 1.66684 1.68629 1.70508 1.70778 1.72102 1.72640 1.72946 1.73737 1.74235 1.75677 1.76317 1.76703 1.78055 1.78184 1.78995 1.80935 1.81820 1.84542 1.84811 1.86674 1.89442 1.91278 1.94250 1.96060 1.98131 2.01103 2.01586 2.02973 2.03159 2.03732 2.04911 2.05535 2.07033 2.07257 2.08556 2.09684 2.11058 2.11912 2.12126 2.13895 2.14575 2.16344 2.17126 2.18801 2.19798 2.20481 2.21425 2.21859 2.23715 2.24008 2.25180 2.26162 2.27022 2.27361 2.27965 2.28998 2.29245 2.30036 2.31261 2.31880 2.32663 2.33507 2.34029 2.35033 2.37155 2.38613 2.39731 2.41669 2.42280 2.44243 2.45030 2.45869 2.46456 2.46872 2.47472 2.49088 2.50916 2.52770 2.53364 2.54273 2.55166 2.55506 2.56313 2.57290 2.58186 2.59641 2.59963 2.60532 2.61412 2.62779 2.63224 2.63839 2.64432 2.65264 2.67159 2.68138 2.69682 2.71204 2.73125 2.73874 2.74689 2.75019 2.76508 2.78397 2.79770 2.79934 2.81250 2.85121 2.85867 2.88404 2.89299 2.91497 2.92692 2.94400 2.94866 2.95591 2.95943 2.98067 2.99321 2.99932 3.00310 3.01795 3.02797 3.03203 3.05180 3.06386 3.08373 3.09193 3.11046 3.15507 3.15720 3.16183 3.17348 3.20693 3.21721 3.24068 3.25505 3.27748 3.28965 3.30576 3.35486 3.37667 3.41279 3.43235 3.45412 3.47820 3.51123 3.53166 3.70474 3.73550 3.86093 3.87450 4.38515 4.42763 4.47335 4.48822 4.52548 4.53512 4.54055 4.55801 4.57166 4.58312 4.61232 4.61979 4.68116 4.69925 4.73638 4.74323 4.76268 4.77996 4.82132 4.86235 4.87601 4.88584 4.92605 4.94922 5.05758 5.08083 5.18468 5.24331 5.56852
10.90651
1.8399 -1.9883 -3.6688
4.5606
|XX|YY|ZZ|XY|XZ|YZ|
-159.0985 -166.5745 -172.4937 -1.9076 9.4578 -1.8223
|XX|YY|ZZ|XY|XZ|YZ|
6.9571 -0.5189 -6.4381 -1.9076 9.4578 -1.8223
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-9.7143 -49.1982 -13.8934 80.1131 -32.1214 -4.0052 -4.1750 -14.7010 -8.2961 2.4440
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-9491.7103 -4376.2072 -1963.0498 223.5820 47.5626 -127.1655 -95.7636 56.2774 14.7799 -2376.2365 -2073.5094 -1111.8830 -55.0069 -37.5488 -39.0802
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406.13511
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
20.5227 27.6362 29.9294 41.5359 48.1585 66.3214 79.8519 102.3012 109.6437 114.7793 131.2706 144.1487 177.9991 204.8691 221.0841 238.0113 254.9248 270.1357 275.7855 283.3890 305.0179 324.5513 359.3819 370.8326 384.1091 401.1832 422.7061 463.3416 500.7179 512.6478 518.6034 543.9565 560.5205 576.2343 582.4517 590.1947 594.6278 614.7119 619.0022 628.7090 644.6773 665.7365 678.3770 720.8356 736.2315 753.3617 800.4182 815.7921 828.0547 834.7086 845.9612 852.1461 876.3333 884.1390 903.4268 907.0202 910.4845 931.8349 958.8098 965.2731 971.6316 995.3616 1015.6712 1024.1283 1034.4848 1037.1962 1071.5123 1084.5304 1093.6755 1111.2974 1111.6246 1125.3292 1136.0073 1142.1457 1152.4691 1172.9296 1188.8099 1204.3995 1217.9419 1219.2259 1231.3948 1240.2738 1250.2650 1272.8368 1281.7193 1300.2801 1301.5507 1312.5489 1325.8513 1328.6191 1363.1482 1370.5145 1379.9381 1388.7978 1401.6492 1432.5786 1434.6352 1455.8316 1459.2415 1487.6087 1505.5404 1510.5075 1523.4437 1541.3403 1545.7342 1551.2562 1571.2233 1585.6050 1628.0648 1628.6468 1630.9888 1634.3395 1642.1127 1642.9625 1645.1892 1654.5791 1664.9279 1668.5961 1683.1378 1775.0338 1789.4670 1790.7669 1815.5529 1822.5631 1896.3560 3200.7058 3203.0360 3217.1604 3225.2589 3240.0314 3247.7635 3282.6319 3284.1864 3298.1018 3305.9496 3316.1823 3353.5076 3363.4470 3364.4658 3377.1022 3378.2713 3383.7522 3392.0402 3398.7159 3409.8184 3436.5716 3944.1963
4.8360 4.9680 4.8964 4.4514 4.1691 5.1227 1.4926 2.5123 3.4006 2.2675 3.9588 5.0153 4.6126 4.3067 4.8534 4.3683 4.8154 2.3737 2.1442 2.4168 4.6238 5.7967 3.8144 5.7579 4.5485 5.0403 4.4151 4.9587 4.5668 4.4283 4.9535 4.5663 4.2023 4.2113 5.2791 5.2286 4.5279 5.8371 2.3973 2.6468 1.7689 3.9227 3.6443 6.5534 6.7770 6.4893 4.7467 4.1096 1.3190 4.0339 2.6700 1.2595 2.0755 5.3226 2.6375 1.4162 5.1928 4.6156 4.1257 3.5898 1.4844 1.4854 3.5244 3.5277 2.3748 1.3097 1.3677 1.2943 2.6065 1.9263 1.9115 2.4869 2.6223 2.2293 2.9207 1.6014 2.5746 2.4542 2.0701 1.6408 1.9994 2.3210 2.1989 2.7277 2.5039 1.5034 1.4819 1.6377 2.4059 1.7576 2.1778 2.4510 2.2700 1.6674 1.7982 1.0996 3.1490 2.7547 1.8308 1.4994 1.6927 1.8713 2.1678 1.4205 1.2387 1.6231 1.2719 1.3836 1.3302 1.0711 1.3221 1.9080 1.1900 1.9029 1.0601 2.9387 3.0164 2.4343 1.1991 4.6935 6.7094 6.0224 6.8367 5.2741 11.4524 1.0550 1.0449 1.0386 1.0704 1.1092 1.1012 1.1021 1.0871 1.1052 1.0969 1.0879 1.0886 1.0875 1.0950 1.0909 1.0947 1.0918 1.0950 1.0973 1.0935 1.0990 1.0665
0.0012 0.0022 0.0026 0.0045 0.0057 0.0133 0.0056 0.0155 0.0241 0.0176 0.0402 0.0614 0.0861 0.1065 0.1398 0.1458 0.1844 0.1021 0.0961 0.1144 0.2535 0.3597 0.2903 0.4665 0.3954 0.4780 0.4648 0.6272 0.6746 0.6857 0.7849 0.7961 0.7779 0.8239 1.0552 1.0731 0.9433 1.2995 0.5412 0.6164 0.4331 1.0243 0.9881 2.0063 2.1643 2.1700 1.7917 1.6114 0.5329 1.6560 1.1258 0.5389 0.9391 2.4514 1.2683 0.6864 2.5363 2.3613 2.2347 1.9707 0.8256 0.8671 2.1421 2.1800 1.4973 0.8301 0.9252 0.8970 1.8369 1.4017 1.3917 1.8556 1.9938 1.7134 2.2855 1.2981 2.1438 2.0975 1.8092 1.4370 1.7863 2.1036 2.0252 2.6037 2.4235 1.4976 1.4791 1.6623 2.4918 1.8280 2.3842 2.7125 2.5468 1.8948 2.0815 1.3296 3.8186 3.4399 2.2970 1.9549 2.2606 2.5156 2.9643 1.9883 1.7437 2.3013 1.8501 2.0495 2.0774 1.6739 2.0721 3.0026 1.8906 3.0263 1.6906 4.7400 4.9264 3.9933 2.0014 8.7129 12.6584 11.3788 13.2774 10.3219 24.2653 6.3680 6.3163 6.3333 6.5604 6.8602 6.8439 6.9968 6.9087 7.0829 7.0633 7.0487 7.2131 7.2482 7.3027 7.3307 7.3609 7.3653 7.4233 7.4681 7.4909 7.6470 9.7751
0.1675 0.1798 0.5521 0.5963 0.5585 0.2281 1.5130 1.7920 0.3793 0.9597 0.8663 1.0915 0.3489 3.6975 0.2072 0.0473 0.1467 0.7287 1.8160 0.8878 1.1110 1.5284 0.9798 3.4024 1.8918 2.6298 10.5134 0.8761 2.4489 1.1284 2.1403 3.1718 1.9577 3.4335 1.4221 8.9827 2.2513 7.5757 27.0940 25.0926 61.4272 7.5170 19.5700 3.8663 12.9913 14.9081 8.9007 8.4510 39.0473 52.5497 3.0985 65.8988 36.0035 15.6344 3.7742 3.5026 30.7400 8.3635 6.6900 16.5478 2.7114 1.5879 3.1034 5.9525 13.3682 0.3960 1.9841 0.9820 28.7114 12.1579 8.3865 2.2057 20.3836 14.8308 58.1690 9.7055 68.6283 95.9246 61.9299 49.5709 11.6209 6.7635 21.2314 83.3549 12.6708 3.4718 6.5437 59.9136 102.6687 69.2815 21.9623 104.9674 60.0490 36.1102 23.1130 1.1393 90.4947 139.4762 50.7553 67.1501 30.3077 90.8369 47.1911 27.1728 12.8141 105.2941 0.6500 67.2503 1.2093 1.0703 17.0123 22.1464 14.2170 17.6135 13.4037 12.4467 164.9652 97.6919 14.7314 64.8293 12.6345 58.7548 8.9339 59.0779 76.4681 30.3513 38.6352 30.9575 22.6940 37.1844 38.3931 44.2289 17.0576 42.3122 11.3919 16.4418 5.9387 1.8116 2.5366 21.7941 24.8604 14.1313 26.0995 16.2341 15.0685 4.7262 349.8875
3.0999 3.2683 5.5175 2.3597 4.8911 0.2766 0.6068 1.3041 1.4220 1.9312 1.0332 2.2055 1.2772 2.7663 2.9494 1.9236 1.5706 1.6740 0.2373 1.3947 4.3927 2.2033 2.4240 0.3933 1.6838 2.6499 1.0849 1.8021 1.5999 0.9277 1.7136 1.8909 2.5007 6.1283 8.9221 1.2133 2.1087 3.3113 3.1532 2.9470 0.4748 0.4795 2.4628 5.6877 6.0230 12.0553 1.1773 1.0597 4.2583 3.9902 2.5228 1.0656 4.9807 6.7869 24.0618 7.0368 2.8110 2.1752 7.9746 7.0100 2.4579 1.7408 2.3632 0.6644 4.9652 0.7360 0.7210 0.5607 4.8658 1.1202 1.0716 4.5513 5.9799 22.9463 4.0415 2.9863 4.9493 2.9709 14.4793 8.0215 7.2272 38.0479 7.5995 1.5934 8.7601 0.4485 4.8955 6.0951 9.8884 7.5140 12.9362 6.5019 18.6941 9.2315 86.2663 13.4312 28.9602 19.1702 15.5333 9.3925 12.5749 1.8645 13.6827 29.4780 1.3816 23.9887 8.9964 5.4601 19.1119 17.5655 41.4539 36.0324 19.0632 2.9438 13.0362 88.9410 11.2774 31.6165 6.7602 64.1222 12.6730 27.2764 7.1328 184.9757 615.0760 31.6618 139.8006 159.6170 95.8812 58.8685 102.0417 88.9332 82.6157 32.8337 34.9704 81.6265 43.0939 60.0868 39.1244 100.8351 124.4088 124.2641 58.8620 266.5025 129.8472 187.8665 45.7159
0.7327 0.7361 0.7491 0.7043 0.7337 0.7486 0.5548 0.6862 0.7499 0.7462 0.6944 0.6697 0.7499 0.4360 0.7420 0.5083 0.5599 0.5917 0.7375 0.4724 0.6395 0.5641 0.4142 0.6824 0.4983 0.6956 0.5586 0.6519 0.7429 0.6736 0.7335 0.5563 0.7331 0.1665 0.1999 0.7338 0.6125 0.5921 0.6181 0.1881 0.7399 0.4636 0.5006 0.3278 0.7231 0.0924 0.7274 0.5135 0.7471 0.1296 0.3290 0.5413 0.1463 0.1846 0.1552 0.1979 0.6484 0.4364 0.5066 0.1748 0.7479 0.6746 0.6324 0.5801 0.5472 0.6567 0.3474 0.6635 0.2681 0.5571 0.5367 0.3429 0.4559 0.1510 0.3547 0.7336 0.3312 0.7311 0.6111 0.7490 0.6576 0.2704 0.4300 0.7471 0.3652 0.5973 0.6359 0.7126 0.7113 0.7500 0.2592 0.0753 0.1234 0.0988 0.2654 0.7500 0.2109 0.0289 0.7375 0.6870 0.2948 0.5382 0.2323 0.3852 0.1188 0.4681 0.6896 0.6589 0.2430 0.7427 0.4328 0.4226 0.7337 0.7269 0.6701 0.3231 0.1458 0.2721 0.7036 0.3694 0.4640 0.7460 0.5861 0.4413 0.3192 0.3356 0.0721 0.0314 0.2896 0.7475 0.6737 0.7202 0.1977 0.7497 0.6903 0.1621 0.5815 0.6981 0.5529 0.6031 0.3315 0.4179 0.4577 0.1269 0.1897 0.2569 0.2167
0.8457 0.8480 0.8566 0.8265 0.8464 0.8562 0.7137 0.8139 0.8571 0.8547 0.8196 0.8021 0.8571 0.6073 0.8519 0.6740 0.7179 0.7435 0.8489 0.6417 0.7801 0.7213 0.5858 0.8112 0.6652 0.8205 0.7168 0.7893 0.8525 0.8049 0.8462 0.7149 0.8460 0.2855 0.3332 0.8465 0.7597 0.7438 0.7640 0.3166 0.8505 0.6335 0.6672 0.4938 0.8393 0.1692 0.8422 0.6786 0.8552 0.2295 0.4951 0.7024 0.2552 0.3116 0.2687 0.3304 0.7867 0.6076 0.6725 0.2975 0.8557 0.8057 0.7748 0.7342 0.7073 0.7928 0.5157 0.7977 0.4228 0.7155 0.6985 0.5107 0.6263 0.2623 0.5237 0.8464 0.4976 0.8447 0.7586 0.8565 0.7934 0.4257 0.6014 0.8552 0.5350 0.7479 0.7774 0.8322 0.8313 0.8571 0.4116 0.1401 0.2197 0.1798 0.4195 0.8571 0.3484 0.0562 0.8489 0.8145 0.4554 0.6998 0.3770 0.5562 0.2124 0.6377 0.8163 0.7944 0.3910 0.8523 0.6041 0.5942 0.8464 0.8418 0.8025 0.4884 0.2545 0.4278 0.8260 0.5395 0.6339 0.8545 0.7390 0.6124 0.4839 0.5026 0.1345 0.0608 0.4492 0.8555 0.8050 0.8373 0.3302 0.8570 0.8168 0.2790 0.7354 0.8222 0.7121 0.7524 0.4979 0.5895 0.6280 0.2252 0.3189 0.4087 0.3562
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
6 6 8 6 6 6 6 6 6 8 6 1 7 6 1 6 6 7 6 6 6 6 6 6 8 6 6 6 6 16 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 1.00783 14.00307 12.00000 1.00783 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 31.97207 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
8586.8150 16140.7472 19878.4142
0.99978 -0.01737 0.01138 0.01756 0.99970 -0.01683 -0.01108 0.01702 0.99979
1
0.01009 0.00537 0.00436
0.21018 0.11181 0.09079
29.53 39.76 43.06 59.76 69.29 95.42 114.89 147.19 157.75 165.14 188.87 207.40 256.10 294.76 318.09 342.45 366.78 388.67 396.79 407.73 438.85 466.96 517.07 533.55 552.65 577.21 608.18 666.65 720.42 737.59 746.15 782.63 806.46 829.07 838.02 849.16 855.54 884.43 890.61 904.57 927.55 957.85 976.03 1037.12 1059.27 1083.92 1151.62 1173.74 1191.39 1200.96 1217.15 1226.05 1260.85 1272.08 1299.83 1305.00 1309.98 1340.70 1379.51 1388.81 1397.96 1432.10 1461.32 1473.49 1488.39 1492.29 1541.67 1560.40 1573.56 1598.91 1599.38 1619.10 1634.46 1643.29 1658.15 1687.58 1710.43 1732.86 1752.35 1754.19 1771.70 1784.48 1798.85 1831.33 1844.11 1870.81 1872.64 1888.47 1907.60 1911.59 1961.27 1971.86 1985.42 1998.17 2016.66 2061.16 2064.12 2094.62 2099.52 2140.34 2166.14 2173.28 2191.90 2217.64 2223.97 2231.91 2260.64 2281.33 2342.42 2343.26 2346.63 2351.45 2362.63 2363.86 2367.06 2380.57 2395.46 2400.74 2421.66 2553.88 2574.64 2576.51 2612.18 2622.26 2728.43 4605.10 4608.45 4628.78 4640.43 4661.68 4672.81 4722.98 4725.21 4745.23 4756.52 4771.25 4824.95 4839.25 4840.72 4858.90 4860.58 4868.46 4880.39 4889.99 4905.97 4944.46 5674.82
0.440438
0.463784
0.464728
0.385163
-1614.284138
-1614.260792
-1614.259848
-1614.339413
2.668623D-04
MUNgauss
RevisionA2.1
retrievium
21-Feb-2021
DUDE CCOc1cccc2c1O[C@H](N3[C@@H]2CC(=N3)c4ccccc4O)c5c(ccs5)C C10215906
RHF
6-31G(d)
(6D,10F)
C1
406.135115
|X|Y|Z|
86.908868 59.005725 38.769002
58.364345
24
|36.858105|
|12.574114|36.858105|
|8.085271|13.556925|73.516695|
|5.237645|7.996715|25.176656|36.858105|
|4.403735|6.703752|14.016866|13.824009|36.858105|
|3.336253|4.498178|9.233123|7.926630|13.655469|36.858105|
|2.979113|3.787328|8.217289|6.854129|7.939416|13.894898|36.858105|
|3.197240|3.971930|9.396023|7.876947|6.849748|7.930457|13.623032|36.858105|
|4.083820|5.236577|14.530657|13.546018|7.933267|6.891717|7.955465|13.839684|36.858105|
|4.115420|4.756288|13.008275|8.096810|5.272371|4.626029|5.213305|7.958073|14.060147|73.516695|
|3.214707|3.546004|8.526360|5.276958|4.021870|3.849271|4.592269|6.889367|8.091395|24.095618|36.858105|
|3.124616|3.292978|7.649698|4.404394|3.428463|3.235407|3.711620|5.097098|5.970237|17.166838|17.668948|0.500000|
|2.733204|3.058384|6.999884|4.585131|3.792218|3.911600|5.038638|7.703992|6.917099|14.358018|13.290100|0.260812|53.358707|
|2.665501|3.106473|7.007149|5.002705|4.431146|5.017395|7.507460|12.547625|7.602451|11.827090|7.734971|0.158213|17.640949|36.858105|
|2.446719|2.824916|6.194825|4.317770|3.980877|4.596431|6.675585|8.903689|5.989368|9.533601|6.452248|0.136357|12.387261|17.627552|0.500000|
|2.353914|2.700254|5.813013|3.988688|3.737047|4.312104|6.050061|7.460461|5.291628|8.522959|5.254696|0.124246|11.156250|12.392839|0.243183|36.858105|
|2.426715|2.710589|5.866136|3.818902|3.406548|3.638812|4.599624|5.884329|5.016484|9.029556|5.627581|0.144798|11.861263|8.111028|0.164249|12.594859|36.858105|
|2.636812|2.900572|6.469862|4.095224|3.448246|3.517397|4.338975|5.987970|5.649176|11.621835|8.137059|0.218018|18.608122|8.211722|0.166553|8.269139|15.102289|53.358707|
|2.209570|2.422020|5.040937|3.165128|2.907794|3.069469|3.641389|4.226015|3.817555|6.869142|4.059061|0.111046|7.197806|5.040483|0.114273|7.196479|12.934041|10.777909|36.858105|
|1.997256|2.202018|4.461068|2.820907|2.708004|2.940535|3.448976|3.717296|3.268737|5.626919|3.255847|0.087383|5.571068|4.272696|0.101835|6.278113|7.668280|7.107836|13.630901|36.858105|
|1.823405|1.979161|3.915723|2.415094|2.340195|2.498725|2.814097|2.962414|2.700192|4.699548|2.687407|0.073632|4.360457|3.268531|0.080521|4.319267|5.062538|5.372004|7.851125|13.833124|36.858105|
|1.810156|1.928026|3.795345|2.282458|2.174297|2.258100|2.494311|2.674284|2.529751|4.532428|2.588237|0.072899|4.074662|2.915909|0.071930|3.622683|4.469811|5.107571|6.829458|7.992869|13.703533|36.858105|
|1.958844|2.065008|4.120340|2.445258|2.266910|2.308095|2.555692|2.834777|2.748899|5.088844|2.927590|0.084656|4.575370|3.114619|0.075638|3.760631|5.037190|6.036548|7.876728|6.911555|7.926896|13.833492|36.858105|
|2.180362|2.323245|4.774107|2.871324|2.597637|2.644013|3.005007|3.477276|3.359452|6.341735|3.718068|0.107949|6.050645|3.949595|0.092572|4.854136|7.575104|8.921157|13.574851|7.925206|6.824941|7.921675|13.682874|36.858105|
|2.327519|2.428593|5.047617|2.947228|2.582878|2.555144|2.869557|3.418989|3.470346|6.970013|4.150780|0.128479|6.389647|3.846982|0.090507|4.295853|6.519504|9.574731|7.898010|5.215679|4.619742|5.303883|8.206458|14.275552|73.516695|
|2.972490|3.246443|7.452305|4.543519|3.660677|3.551944|4.149695|5.626751|6.144351|13.900066|12.551399|0.247715|10.701410|6.173814|0.173652|4.245186|4.142286|7.101451|3.177227|2.695494|2.278441|2.183819|2.407964|2.921892|5.650132|36.858105|
|3.177357|3.416457|7.661119|4.431089|3.603574|3.376173|3.706959|4.632842|5.323792|11.261207|7.311495|0.171173|6.990080|4.552056|0.130052|3.360060|3.258539|5.292018|2.632685|2.294934|1.985400|1.914931|2.090922|2.465661|4.747155|14.082091|36.858105|
|2.631654|2.790759|5.885201|3.422376|2.977996|2.885570|3.152122|3.695788|3.923277|7.690606|5.010859|0.124690|5.554119|3.776303|0.114024|2.923711|2.783144|4.359608|2.303651|2.052771|1.796899|1.729600|1.865780|2.160006|4.103836|8.232336|13.190177|36.858105|
|2.290189|2.438470|5.106691|3.043924|2.706432|2.715281|3.059429|3.579921|3.582600|6.941608|4.824547|0.120891|5.812397|3.933508|0.124135|3.080575|2.896572|4.506722|2.383988|2.129882|1.856030|1.776893|1.910397|2.216057|4.178022|7.679393|8.169776|14.209451|36.858105|
|2.337835|2.522992|5.440964|3.340116|2.913826|2.978477|3.534052|4.407121|4.232441|8.454763|6.811125|0.163511|8.817270|5.456120|0.175427|4.072101|3.834116|6.206075|3.000497|2.606797|2.213431|2.104611|2.287733|2.734535|5.169840|10.914027|7.407052|7.492109|11.072294|388.023441|
|4.046399|4.255971|9.583277|5.004052|3.926190|3.430730|3.527074|4.244613|5.346922|11.178036|5.823758|0.145273|5.672130|3.818199|0.104186|2.953411|2.919484|4.650530|2.432944|2.136772|1.875060|1.824290|1.991726|2.317105|4.476485|7.394900|12.630131|7.447689|5.107550|33.389803|36.858105|
|17.577361|8.861784|12.940469|4.868826|4.018636|3.130129|2.860057|3.119003|3.987168|7.419407|3.325696|0.090315|3.748253|2.645450|0.068340|2.297252|2.361073|3.545667|2.127165|1.913146|1.741838|1.730182|1.878759|2.100443|4.024207|3.174785|3.521513|2.901762|2.467924|17.538092|4.748403|0.500000|
|17.582049|8.867366|12.969823|4.900387|4.029668|3.143218|2.880770|3.152137|4.028228|7.508065|3.292853|0.091217|3.818032|2.677739|0.067333|2.400999|2.540626|3.783416|2.341152|2.093536|1.919594|1.928697|2.111954|2.351397|4.522479|2.942305|3.057494|2.521196|2.227192|16.492598|3.771137|0.301016|0.500000|
|17.552154|8.876280|10.253639|4.242657|3.847567|3.002695|2.655039|2.770612|3.382519|5.950820|2.720995|0.073685|3.232401|2.343029|0.060409|2.106395|2.157399|3.140030|1.995024|1.830467|1.690639|1.680075|1.800663|1.973251|3.707785|2.556459|2.731105|2.333968|2.051778|14.748504|3.381749|0.300436|0.300290|0.500000|
|8.846412|17.538270|16.529110|7.066650|6.774264|4.585257|3.742796|3.777474|4.748150|7.462149|3.268306|0.083194|3.877805|2.956572|0.076565|2.551238|2.496026|3.601864|2.222894|2.048649|1.843661|1.781942|1.888121|2.111336|3.886760|3.129972|3.384609|2.828699|2.449143|17.579140|4.243068|0.212183|0.173418|0.212479|0.500000|
|8.846037|17.543622|16.543071|7.148428|6.817995|4.622502|3.785901|3.832199|4.810247|7.541355|3.233512|0.083811|3.951248|2.998905|0.075092|2.693364|2.708721|3.848189|2.468785|2.273541|2.057440|2.000152|2.124032|2.365029|4.326694|2.903780|2.964022|2.471134|2.211899|16.514147|3.499488|0.173361|0.212059|0.212657|0.300974|0.500000|
|4.688532|7.450497|12.539401|8.931806|17.766935|8.919108|5.663910|4.943922|5.634466|7.555305|3.348887|0.082006|4.275378|3.546720|0.090627|3.107727|2.891680|3.975225|2.552084|2.410189|2.131522|1.998883|2.072125|2.326334|4.120147|3.117164|3.154048|2.674124|2.419252|18.061459|3.528382|0.115327|0.115056|0.118294|0.228394|0.226159|0.500000|
|2.979355|3.901574|7.449818|5.651699|8.911408|17.722828|8.955650|5.636810|4.962225|6.522119|3.175340|0.076119|4.436681|4.085340|0.107853|3.716487|3.145407|4.073639|2.747460|2.711157|2.350285|2.114912|2.126546|2.383687|4.055515|3.000534|2.895104|2.559445|2.430695|18.600704|2.942044|0.077512|0.077681|0.076685|0.113423|0.113893|0.216271|0.500000|
|2.551378|3.129784|6.516343|4.941069|5.642342|8.961206|17.702748|8.884264|5.657570|7.474583|3.974668|0.091494|6.234246|6.970697|0.188253|6.319828|4.448964|5.462848|3.591792|3.546134|2.882066|2.497905|2.505983|2.908343|4.830576|3.696545|3.286551|2.912704|2.914438|24.008771|3.051399|0.068455|0.068910|0.064286|0.086688|0.087551|0.124454|0.215582|0.500000|
|2.090349|2.358630|4.960525|3.306324|3.153617|3.632151|4.868185|5.553523|4.190061|6.986699|4.471226|0.109140|9.058288|8.726503|0.224147|17.537557|8.900197|8.892325|6.259105|5.928410|4.208935|3.491613|3.543212|4.402012|6.896700|3.875902|3.101266|2.802594|3.044288|28.751957|2.682177|0.057144|0.058996|0.052512|0.062685|0.065106|0.074766|0.090242|0.149365|0.500000|
|2.348864|2.738469|5.779732|4.042021|3.995150|4.844182|6.872683|7.215399|5.049168|7.639442|4.348248|0.104318|8.025123|8.672883|0.188806|17.632255|8.739666|8.273699|6.512837|6.519485|4.508273|3.641659|3.628209|4.459076|6.820345|3.622599|3.009036|2.638426|2.727399|24.262905|2.736175|0.062786|0.066261|0.058876|0.072123|0.077475|0.092301|0.117859|0.212067|0.301124|0.500000|
|1.966406|2.198126|4.446380|2.873293|2.824798|3.175548|3.814645|3.963833|3.331193|5.544870|3.206816|0.083720|5.556283|4.589349|0.111224|7.225158|7.120145|6.590772|8.911201|17.731713|9.000111|5.679320|4.973147|5.639747|7.462978|2.714481|2.315900|2.087017|2.175669|18.893245|2.142219|0.052391|0.056528|0.050183|0.057474|0.063035|0.069412|0.082098|0.113424|0.196812|0.230436|0.500000|
|1.697560|1.845314|3.602692|2.224164|2.196726|2.369403|2.638762|2.698381|2.445420|4.198209|2.388551|0.064936|3.822019|2.932199|0.073849|3.799693|4.126722|4.503731|5.607954|8.934006|17.732210|8.870462|5.638704|4.928157|6.515611|2.071580|1.827729|1.671998|1.727947|14.440459|1.731470|0.045023|0.049283|0.044079|0.048173|0.053479|0.056109|0.063011|0.076291|0.105246|0.113256|0.216929|0.500000|
|1.677989|1.772330|3.437892|2.045968|1.965123|2.031363|2.207763|2.333620|2.227883|3.988136|2.265703|0.064000|3.488405|2.505732|0.062846|3.019973|3.569145|4.227667|4.929041|5.668345|8.896429|17.712897|8.972103|5.644856|7.621396|1.947292|1.731408|1.577431|1.617118|13.405276|1.660868|0.044543|0.049621|0.043634|0.045685|0.051191|0.050796|0.053432|0.061537|0.081787|0.084945|0.124655|0.213642|0.500000|
|1.907512|1.976486|3.904570|2.270196|2.094503|2.100919|2.289350|2.536310|2.515383|4.730428|2.712709|0.079943|4.096468|2.745547|0.067546|3.172788|4.112720|5.251292|5.638067|4.974024|5.627417|8.886568|17.739723|8.987106|13.508601|2.256593|1.983997|1.776747|1.810756|15.212298|1.906635|0.050932|0.057537|0.048905|0.050105|0.056323|0.053736|0.053949|0.061932|0.083527|0.084740|0.107900|0.123668|0.214517|0.500000|
|2.495733|2.622776|5.597213|3.291432|2.815260|2.774452|3.167807|3.928797|4.028686|8.434163|5.219902|0.166372|8.157475|4.536853|0.104329|4.869812|7.788437|13.667353|7.733142|4.958093|4.152920|4.434468|6.070353|10.045615|35.464151|3.778727|3.079426|2.610476|2.658352|24.046399|2.859577|0.067982|0.075468|0.061335|0.065468|0.072011|0.069153|0.067747|0.082263|0.119288|0.115968|0.115905|0.093686|0.101191|0.153473|0.500000|
|2.567969|2.685034|5.481039|3.118652|2.771022|2.659522|2.819820|3.187056|3.404911|6.514728|4.000171|0.102318|4.547329|3.166578|0.094581|2.535649|2.420026|3.718729|2.048872|1.848757|1.638153|1.582031|1.696928|1.936740|3.665524|5.734456|8.594581|17.726975|8.927986|37.808811|6.785915|0.079612|0.067490|0.064069|0.076905|0.065779|0.070694|0.066621|0.072714|0.067732|0.064809|0.052211|0.042622|0.040385|0.045151|0.063867|0.500000|
|2.040607|2.158538|4.414945|2.622267|2.389605|2.422996|2.704970|3.060525|3.010698|5.705945|3.840605|0.098815|4.856210|3.368572|0.106872|2.754794|2.581070|3.919474|2.170623|1.969089|1.733658|1.659550|1.769625|2.024722|3.784521|5.400750|5.656067|8.785127|17.781540|55.384700|4.055339|0.060780|0.055130|0.051464|0.060565|0.054938|0.060147|0.061379|0.073056|0.077221|0.068506|0.056043|0.045172|0.042230|0.046733|0.065936|0.204051|0.500000|
|4.196458|4.636393|10.101655|5.408878|4.400538|3.780020|3.749083|4.306516|5.342278|9.847912|4.895810|0.118768|5.137462|3.689284|0.101993|2.866380|2.755793|4.247422|2.311932|2.067064|1.817299|1.752690|1.888577|2.176116|4.120423|5.956185|8.885749|6.460676|4.589056|29.469662|17.528856|0.135845|0.103974|0.098628|0.136360|0.104117|0.111065|0.090278|0.089281|0.072269|0.075363|0.058203|0.046993|0.044465|0.050008|0.072184|0.175724|0.104731|0.500000|
|3.773542|3.739704|7.831498|3.979521|3.268050|2.889101|2.938609|3.421765|4.125703|8.530630|4.631735|0.123508|4.747731|3.175579|0.087466|2.556109|2.556396|4.034275|2.182115|1.930333|1.717408|1.685337|1.839459|2.111038|4.099266|5.729342|8.929562|6.949835|4.760615|29.364159|17.543374|0.126635|0.097980|0.089775|0.104286|0.086404|0.084231|0.070643|0.072321|0.065580|0.066067|0.053498|0.044225|0.042958|0.049406|0.071848|0.198213|0.108998|0.302374|0.500000|
|4.860531|5.036943|12.248530|5.846389|4.258249|3.579003|3.646024|4.503464|6.177614|14.264473|6.492796|0.166701|6.028160|3.948730|0.102912|3.086647|3.143810|5.093468|2.623768|2.271663|1.991117|1.951220|2.153557|2.525153|4.946988|6.863600|8.794828|5.506724|4.244884|30.396499|17.689089|0.159587|0.128604|0.107549|0.131396|0.112300|0.105579|0.083973|0.085967|0.076314|0.079631|0.062580|0.050687|0.049164|0.057382|0.088398|0.137821|0.095987|0.302584|0.300855|0.500000|
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