Version2.4
2021-05-19T21:27:38Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
27-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CN(Cc1ccc(o1)c2ccc(cc2)Br)C(=O)c3cccc(c3)n4cnnn4 C09764909
RHF
6-31G(d)
(6D,7F)
CN(Cc1ccc(o1)c2ccc(cc2)Br)C(=O)c3cccc(c3)n4cnnn4
C01[X(C20H16Br1N5O2)]
126
C1
467
Brc1ccc(cc1)c1ccc(o1)CN(C(=O)c1cccc(c1)n1cnnn1)C
Brc1ccc(cc1)c1ccc(o1)CN(C(=O)c1cccc(c1)n1cnnn1)C
CN(Cc1oc(cc1)c2ccc(Br)cc2)C(=O)c3cccc(c3)n4cnnn4
InChIKey=AMZDMMQPHPQWHJ-UHFFFAOYSA-N
InChI=1S/C20H16BrN5O2/c1-25(12-18-9-10-19(28-18)14-5-7-16(21)8-6-14)20(27)15-3-2-4-17(11-15)26-13-22-23-24-26/h2-11,13H,12H2,1H3
InChI=1/C20H16BrN5O2/c1-25(12-18-9-10-19(28-18)14-5-7-16(21)8-6-14)20(27)15-3-2-4-17(11-15)26-13-22-23-24-26/h2-11,13H,12H2,1H3
CN(Cc1ccc(o1)c2ccc(cc2)Br)C(=O)c3cccc(c3)n4cnnn4
C01[X(C20H16Br1N5O2)]
126
C01
467
Brc1ccc(cc1)c1ccc(o1)CN(C(=O)c1cccc(c1)n1cnnn1)C
CN(C(=O)[C]1[CH][CH][CH][C]([CH]1)[N@]1[CH][N][N][N]1)CC1=[CH][CH]=C(O1)[C]1[CH][CH][C]([CH][CH]1)Br
CN(Cc1oc(cc1)[C]2[CH][CH][C](Br)[CH][CH]2)C(=O)[C]3[CH][CH][CH][C]([CH]3)N4[CH][N][N][N]4
InChIKey=AMZDMMQPHPQWHJ-UHFFFAOYSA-N
InChI=1S/C20H16BrN5O2/c1-25(12-18-9-10-19(28-18)14-5-7-16(21)8-6-14)20(27)15-3-2-4-17(11-15)26-13-22-23-24-26/h2-11,13H,12H2,1H3
InChI=1/C20H16BrN5O2/c1-25(12-18-9-10-19(28-18)14-5-7-16(21)8-6-14)20(27)15-3-2-4-17(11-15)26-13-22-23-24-26/h2-11,13H,12H2,1H3
2673.4637762567
-3758.4752448
1-A
24575.5837
111
356
467
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.08431 0.09234 0.09922 0.12731 0.16260 0.16773 0.18631 0.19635 0.20902 0.22001 0.23480 0.24546 0.25160 0.25348 0.27199 0.27429 0.28144 0.28911 0.29378 0.29712 0.30055 0.31024 0.31890 0.32381 0.32731 0.33590 0.34600 0.35520 0.36831 0.37054 0.37623 0.38794 0.39595 0.40390 0.40665 0.42246 0.42570 0.43325 0.44814 0.44889 0.46213 0.46734 0.47270 0.49725 0.50771 0.51009 0.52271 0.52744 0.53776 0.56363 0.58388 0.59812 0.61568 0.62793 0.63893 0.64350 0.65135 0.65276 0.65629 0.66345 0.66629 0.68080 0.69140 0.70378 0.70427 0.71582 0.71896 0.72538 0.73120 0.73760 0.74098 0.75136 0.76181 0.76833 0.77214 0.77727 0.78375 0.78908 0.79430 0.79702 0.80364 0.80538 0.80928 0.81413 0.81599 0.81846 0.82414 0.82771 0.83223 0.83564 0.85126 0.86924 0.87600 0.88512 0.89225 0.90077 0.90693 0.91525 0.91919 0.92530 0.92884 0.93042 0.93665 0.94249 0.94693 0.95924 0.96497 0.96738 0.97413 0.99537 1.00374 1.01252 1.02215 1.02826 1.04232 1.05178 1.05583 1.05997 1.06381 1.06920 1.07206 1.07564 1.08452 1.08531 1.09068 1.09661 1.09768 1.10433 1.11236 1.11442 1.12060 1.12719 1.13154 1.14707 1.15015 1.15637 1.16144 1.17671 1.18305 1.18408 1.19206 1.19909 1.20594 1.20891 1.21898 1.22467 1.24441 1.25097 1.26531 1.27141 1.27423 1.27931 1.28252 1.29592 1.32161 1.32391 1.33882 1.34466 1.35676 1.37114 1.37968 1.39491 1.40542 1.41127 1.42025 1.42386 1.45247 1.46137 1.46866 1.47394 1.48920 1.49504 1.51501 1.52110 1.52416 1.56988 1.58286 1.59311 1.61066 1.62463 1.62859 1.64123 1.64449 1.64693 1.65885 1.67263 1.67793 1.68735 1.69978 1.70196 1.71305 1.71787 1.72687 1.73304 1.73446 1.74165 1.75813 1.77321 1.77478 1.79338 1.82971 1.83316 1.83572 1.84507 1.85144 1.85962 1.86313 1.90269 1.90802 1.92425 1.98124 2.01760 2.04520 2.05616 2.07123 2.08571 2.08750 2.09218 2.09987 2.10510 2.11847 2.12120 2.14317 2.14489 2.16067 2.17703 2.18502 2.20352 2.20914 2.21890 2.23183 2.25688 2.26648 2.27424 2.28261 2.28754 2.29252 2.30615 2.32253 2.33810 2.34892 2.37129 2.38187 2.39032 2.39554 2.41227 2.42078 2.42735 2.43170 2.44414 2.44459 2.45038 2.45069 2.46586 2.48056 2.48375 2.52065 2.52180 2.53485 2.54958 2.55423 2.56164 2.57270 2.58990 2.59868 2.60319 2.60724 2.60850 2.62656 2.62857 2.63619 2.64972 2.65397 2.66729 2.67878 2.69880 2.70693 2.73383 2.74491 2.77706 2.78528 2.80709 2.83875 2.85448 2.86322 2.88053 2.90115 2.91093 2.92362 2.93470 2.95405 2.96145 2.97527 2.98666 2.99989 3.01036 3.01265 3.02115 3.03274 3.03771 3.04940 3.07114 3.09326 3.10243 3.10986 3.12937 3.14451 3.15687 3.17158 3.17498 3.19179 3.23176 3.23673 3.28461 3.31591 3.37064 3.39715 3.40782 3.45154 3.49007 3.50859 3.51730 3.55433 3.63238 3.69166 3.82089 3.83616 3.94343 4.11215 4.42398 4.47133 4.48148 4.49628 4.49782 4.51079 4.51695 4.52631 4.52948 4.54727 4.59954 4.60420 4.65688 4.69601 4.73822 4.75418 4.77121 4.79531 4.81843 4.85314 4.97450 4.99080 5.08197 5.17567 5.19962 9.27768 74.48568
10.10405
0.6789 -5.6992 4.3570
7.2059
|XX|YY|ZZ|XY|XZ|YZ|
-190.0970 -190.0769 -165.4072 -31.9969 31.2779 -8.2247
|XX|YY|ZZ|XY|XZ|YZ|
-8.2367 -8.2165 16.4532 -31.9969 31.2779 -8.2247
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-60.2006 -71.9390 30.1071 -223.1395 -219.5343 164.7303 -68.2670 9.0846 39.8522 36.8165
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-26432.1765 -3142.7282 -1609.7757 -1938.0450 951.1282 -879.6431 75.5782 -140.2361 -30.9483 -5842.7092 -4382.4155 -756.6484 56.2287 114.7274 -156.2165
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
6.8645 18.1315 22.0546 33.8122 43.0542 56.2777 64.2712 75.3876 85.9150 102.1955 123.8543 127.5673 143.9611 179.9692 202.1238 227.1521 249.9427 263.3372 274.9149 301.6017 337.5313 341.5142 377.3257 391.8657 421.0822 443.6794 456.4940 472.6487 484.4729 505.8437 517.9226 564.5906 572.6613 662.2572 686.8207 694.6257 700.7985 739.8765 741.8661 744.8438 771.2722 778.4501 802.1793 808.9552 829.8729 834.9586 868.1258 916.1410 922.9290 944.1270 955.3156 990.0597 999.5659 1013.9927 1018.2899 1047.8680 1052.3663 1068.9205 1076.5451 1091.6012 1099.6100 1104.4175 1106.0828 1110.6156 1120.7265 1123.6128 1127.5326 1171.1786 1175.1211 1185.7098 1189.9490 1203.4536 1206.9458 1234.5773 1249.3861 1261.3019 1267.9655 1280.1112 1309.5911 1321.6490 1327.0670 1333.3281 1352.3499 1374.8009 1397.7583 1407.7329 1442.6709 1455.3281 1457.3518 1515.9640 1533.0490 1551.8941 1565.1664 1576.1055 1587.4953 1618.3449 1632.7933 1646.7127 1653.8094 1661.3672 1661.8089 1677.1252 1707.9566 1730.4891 1765.3384 1792.8037 1800.8628 1819.4017 1826.0193 1914.4643 3218.3035 3252.7751 3283.7800 3346.6011 3358.2105 3375.1258 3382.6606 3387.3059 3395.2685 3399.6567 3406.2858 3412.3661 3425.0192 3443.8504 3462.1299 3496.4272
11.1906 4.5290 5.6263 6.2751 5.9050 5.1546 6.6368 5.9941 4.6405 3.1344 6.1079 2.6271 2.9282 6.5761 6.3786 3.5095 9.5763 6.1168 4.7260 5.3776 5.0271 3.8102 4.8748 7.4647 3.4638 3.4681 2.9278 5.2634 4.4510 3.6905 4.1046 3.2223 4.0575 5.5305 5.0015 6.5837 5.4710 4.8074 4.7138 4.4661 2.7309 6.4947 3.2302 12.5068 4.1557 6.2653 3.5454 1.7195 1.3079 1.3754 1.4440 2.0038 1.8963 1.3902 5.6679 1.5699 1.4014 2.5617 4.6445 6.1033 1.3930 4.4587 6.3341 1.3709 1.3650 1.5916 4.7757 4.4967 3.6385 1.9315 2.3134 1.9659 1.6190 2.9279 3.1212 1.3016 3.4601 1.9863 1.1560 1.5072 2.3796 2.5193 2.4696 2.4200 3.9443 4.0608 2.0583 1.4167 1.3878 1.9532 1.6353 3.7705 2.8996 2.9066 3.4301 1.1178 1.3412 1.2911 2.0279 2.9519 2.3318 1.2319 5.6460 6.7325 6.8365 5.6593 5.4997 5.7777 6.3593 11.6960 1.0442 1.0705 1.0998 1.0977 1.0988 1.0887 1.0901 1.0933 1.0902 1.0980 1.0958 1.0958 1.0938 1.0964 1.1016 1.1036
0.0003 0.0009 0.0016 0.0042 0.0064 0.0096 0.0162 0.0201 0.0202 0.0193 0.0552 0.0252 0.0358 0.1255 0.1535 0.1067 0.3525 0.2499 0.2104 0.2882 0.3374 0.2618 0.4089 0.6754 0.3619 0.4022 0.3595 0.6928 0.6155 0.5564 0.6487 0.6052 0.7840 1.4291 1.3901 1.8716 1.5831 1.5505 1.5285 1.4598 0.9571 2.3188 1.2247 4.8222 1.6862 2.5735 1.5743 0.8503 0.6564 0.7223 0.7764 1.1573 1.1163 0.8422 3.4627 1.0156 0.9144 1.7245 3.1714 4.2849 0.9924 3.2042 4.5658 0.9963 1.0102 1.1839 3.5772 3.6340 2.9603 1.5999 1.9300 1.6775 1.3895 2.6293 2.8705 1.2200 3.2776 1.9178 1.1681 1.5512 2.4691 2.6388 2.6611 2.6949 4.5403 4.7414 2.5240 1.7679 1.7366 2.6447 2.2644 5.3502 4.1851 4.2540 5.0931 1.7249 2.1067 2.0627 3.2679 4.8005 3.7940 2.0416 9.7039 11.8786 12.5528 10.7172 10.5087 11.2684 12.4931 25.2570 6.3725 6.6734 6.9874 7.2437 7.3014 7.3070 7.3489 7.3907 7.4048 7.4766 7.4913 7.5179 7.5599 7.6611 7.7795 7.9486
0.3115 0.5131 2.3641 3.6257 2.7223 2.5404 1.5700 0.5917 0.8925 0.4265 4.0461 3.4248 1.4178 4.5279 1.2125 4.4975 2.8129 3.8374 1.2922 0.9804 2.6619 2.3702 1.7527 4.1247 4.4940 19.1637 0.0668 6.2674 3.5313 1.3576 2.0776 3.5766 27.1697 6.5912 7.6436 6.9987 6.0526 20.1922 7.6914 6.3226 11.7095 3.2173 0.7875 3.5818 14.7814 16.9469 74.8257 15.6477 83.2452 18.0013 11.1421 7.1113 1.5667 6.8611 12.1787 13.8271 0.1298 4.5869 14.3486 1.0641 0.2252 29.9819 4.3505 0.0355 0.7567 25.2188 19.8411 15.1054 120.5365 90.3400 11.3306 6.0320 38.8136 6.4800 49.3042 5.4883 6.8376 15.6329 0.6872 4.4847 37.9283 28.3154 7.4758 33.8081 27.2126 12.1953 148.9624 54.8136 7.4287 22.4354 99.9584 27.9555 121.7467 68.3606 64.7444 5.2473 21.8566 12.2584 122.1414 34.7173 95.2117 90.6587 82.8703 11.3444 2.7893 45.5344 0.9460 9.9428 0.6823 309.3639 39.3991 31.0876 21.3180 2.1792 23.4524 2.7882 8.1623 11.0076 3.3249 10.7925 5.9751 3.5755 2.0362 9.0563 0.2579 0.8183
3.4994 8.0900 2.8550 2.2364 1.8627 1.7523 2.5209 0.6274 1.4646 0.7907 1.8064 1.3968 3.0876 0.6797 2.0018 1.3225 2.4540 0.9633 2.4209 0.2858 2.0417 2.6925 2.9062 2.6061 1.5968 1.4558 0.2059 5.3635 2.6621 1.2173 0.6684 0.7431 0.6441 1.0387 8.2343 1.8210 3.1955 7.2703 4.0114 2.2677 2.5610 7.6117 4.3435 0.4252 2.2632 3.2588 2.6814 1.3815 2.3522 3.2385 1.5312 8.3702 11.4718 0.6784 12.6257 0.9065 2.1752 5.1349 4.7803 34.3177 4.9787 15.0090 4.5825 1.4574 0.8047 131.5386 24.8650 24.7444 4.2451 4.2558 6.1401 5.2562 1.9994 2.3727 9.7571 3.4655 6.2804 10.6235 80.9567 0.4397 81.7343 25.6111 3.1651 4.4873 16.3747 113.7306 2.6985 8.2390 1.5243 14.2883 11.3809 38.7956 53.5016 7.5282 6.3967 18.5455 16.9038 15.2613 36.1184 8.7859 70.8152 11.6555 16.8080 1109.5828 165.2747 33.3775 781.1787 54.7946 612.8319 18.8035 95.6840 89.9406 90.5950 64.4310 58.3687 57.8709 30.6460 51.4936 49.5629 177.3255 78.8580 105.9982 33.5500 64.4621 91.7778 49.3828
0.7424 0.7414 0.7315 0.7430 0.7285 0.7051 0.7269 0.7382 0.7183 0.7087 0.7279 0.4628 0.7410 0.2798 0.3540 0.7148 0.2830 0.4177 0.6526 0.7441 0.7014 0.7085 0.6830 0.4182 0.4932 0.3872 0.4261 0.5168 0.3032 0.6527 0.6599 0.7468 0.6654 0.7410 0.6920 0.7186 0.3319 0.1421 0.5250 0.5095 0.0589 0.1071 0.7413 0.1529 0.6235 0.1140 0.2203 0.2137 0.6342 0.6662 0.7149 0.6332 0.4811 0.4951 0.2403 0.5024 0.2546 0.3850 0.5997 0.1167 0.7464 0.1579 0.6263 0.6918 0.4137 0.2814 0.0730 0.2287 0.7464 0.2541 0.6903 0.7195 0.4883 0.7498 0.7188 0.5411 0.5502 0.2789 0.2367 0.3278 0.3700 0.6030 0.7326 0.7448 0.4219 0.3143 0.7152 0.3208 0.7310 0.6702 0.3719 0.1318 0.3586 0.7341 0.1492 0.6053 0.6739 0.6232 0.3352 0.1118 0.2906 0.7427 0.3728 0.2946 0.2869 0.4239 0.3565 0.7401 0.4054 0.1431 0.0652 0.1187 0.5184 0.4224 0.5588 0.7393 0.6463 0.7120 0.6416 0.1239 0.2137 0.1552 0.2526 0.6745 0.1766 0.2905
0.8521 0.8515 0.8449 0.8525 0.8430 0.8271 0.8419 0.8494 0.8361 0.8295 0.8425 0.6327 0.8512 0.4373 0.5229 0.8337 0.4411 0.5893 0.7898 0.8533 0.8245 0.8294 0.8117 0.5898 0.6606 0.5582 0.5976 0.6815 0.4654 0.7898 0.7951 0.8551 0.7991 0.8513 0.8180 0.8363 0.4984 0.2489 0.6886 0.6751 0.1113 0.1935 0.8515 0.2653 0.7681 0.2047 0.3611 0.3521 0.7761 0.7997 0.8338 0.7754 0.6496 0.6623 0.3875 0.6688 0.4058 0.5560 0.7498 0.2089 0.8548 0.2727 0.7702 0.8178 0.5853 0.4392 0.1361 0.3723 0.8548 0.4052 0.8167 0.8369 0.6561 0.8570 0.8364 0.7022 0.7099 0.4362 0.3828 0.4937 0.5402 0.7523 0.8457 0.8537 0.5934 0.4783 0.8340 0.4857 0.8446 0.8026 0.5422 0.2330 0.5279 0.8466 0.2596 0.7541 0.8052 0.7679 0.5021 0.2011 0.4503 0.8524 0.5432 0.4551 0.4459 0.5954 0.5256 0.8507 0.5770 0.2504 0.1224 0.2122 0.6829 0.5939 0.7169 0.8501 0.7852 0.8318 0.7817 0.2205 0.3522 0.2687 0.4033 0.8056 0.3001 0.4502
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
6 7 6 6 6 6 6 8 6 6 6 6 6 6 35 6 8 6 6 6 6 6 6 7 6 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 14.00307 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
6140.7793 44759.5379 46675.6809
0.99993 0.00574 0.00998 -0.00517 0.99840 -0.05634 -0.01028 0.05629 0.99836
1
0.01410 0.00194 0.00186
0.29389 0.04032 0.03867
9.88 26.09 31.73 48.65 61.95 80.97 92.47 108.47 123.61 147.04 178.20 183.54 207.13 258.94 290.81 326.82 359.61 378.88 395.54 433.94 485.63 491.36 542.89 563.81 605.84 638.36 656.79 680.04 697.05 727.80 745.18 812.32 823.93 952.84 988.18 999.41 1008.29 1064.52 1067.38 1071.66 1109.69 1120.02 1154.16 1163.91 1194.00 1201.32 1249.04 1318.12 1327.89 1358.39 1374.49 1424.48 1438.15 1458.91 1465.09 1507.65 1514.12 1537.94 1548.91 1570.57 1582.09 1589.01 1591.41 1597.93 1612.48 1616.63 1622.27 1685.06 1690.74 1705.97 1712.07 1731.50 1736.53 1776.28 1797.59 1814.73 1824.32 1841.79 1884.21 1901.56 1909.35 1918.36 1945.73 1978.03 2011.06 2025.41 2075.68 2093.89 2096.80 2181.13 2205.72 2232.83 2251.93 2267.66 2284.05 2328.44 2349.23 2369.25 2379.46 2390.34 2390.97 2413.01 2457.37 2489.79 2539.93 2579.44 2591.04 2617.71 2627.23 2754.49 4630.42 4680.02 4724.63 4815.01 4831.72 4856.05 4866.89 4873.58 4885.03 4891.35 4900.89 4909.63 4927.84 4954.93 4981.23 5030.58
0.359803
0.382234
0.383178
0.301132
-3758.115442
-3758.093011
-3758.092066
-3758.174113
2.751870D-04
MUNgauss
RevisionA2.1
retrievium
19-May-2021
DUDE CN(Cc1ccc(o1)c2ccc(cc2)Br)C(=O)c3cccc(c3)n4cnnn4 C09764909
RHF
6-31G(d)
(6D,10F)
C1
437.048736
|X|Y|Z|
47.186051 145.146700 35.812828
62.596945
25
|36.858105|
|13.094193|53.358707|
|7.717805|17.761717|36.858105|
|5.979116|10.423899|12.720712|36.858105|
|4.467695|7.559785|7.310202|14.209340|36.858105|
|3.805488|5.755432|5.137525|8.580970|13.274577|36.858105|
|4.194740|5.918240|5.312756|8.707582|8.552449|14.146295|36.858105|
|5.595588|7.937737|7.837713|14.079040|8.641242|8.650077|14.115393|73.516695|
|3.523110|4.672772|3.945488|5.353362|5.170060|7.372090|12.986470|14.089480|36.858105|
|3.524782|4.469621|3.723098|4.602082|4.107461|5.032932|7.663568|12.088765|13.690024|36.858105|
|2.895542|3.647562|2.940706|3.450206|3.194706|3.822671|5.068037|8.095409|7.892336|13.765494|36.858105|
|2.513685|3.225970|2.570497|3.035964|2.951344|3.622704|4.489027|6.763845|6.860453|7.976909|13.793232|36.858105|
|2.506999|3.291151|2.632513|3.213137|3.268157|4.241331|5.070536|7.034182|7.890074|6.877602|7.925687|13.768248|36.858105|
|2.884475|3.858254|3.150361|4.079923|4.264125|6.116569|7.665925|9.211224|13.671451|7.956285|6.882815|7.981436|13.792909|36.858105|
|2.059263|2.638367|2.061435|2.336122|2.281410|2.671417|3.102010|4.933365|4.075490|4.600127|6.692726|10.039524|6.691083|4.602793|2539.412838|
|7.629890|19.082078|7.939040|5.931787|5.128884|3.860713|3.707089|7.992258|2.967554|2.771814|2.324818|2.115441|2.193207|2.556553|59.871785|36.858105|
|5.339031|11.552974|7.129369|5.873575|5.662222|4.044062|3.658714|7.551511|2.884336|2.631681|2.215808|2.045753|2.152364|2.526967|57.972153|15.834841|73.516695|
|6.400598|10.505382|5.024254|4.137492|3.747087|3.072042|2.996417|6.181278|2.527828|2.403477|2.075652|1.907898|1.964109|2.235178|55.203069|12.641657|14.480733|36.858105|
|5.995403|8.505491|4.307560|3.478477|3.084922|2.617653|2.626920|5.443616|2.285344|2.235016|1.959081|1.788891|1.810872|2.022575|52.527963|7.507855|9.724015|13.715132|36.858105|
|4.370827|5.892089|3.285899|2.803648|2.564385|2.243753|2.246388|4.515532|2.001998|1.965142|1.757189|1.622919|1.640699|1.806536|48.458709|5.012754|7.303343|7.926148|13.763359|36.858105|
|3.692276|5.059139|2.920347|2.601671|2.458375|2.174274|2.142063|4.196551|1.915691|1.855514|1.670304|1.564085|1.597022|1.756850|46.902167|4.448594|6.866370|6.857132|7.938833|13.765738|36.858105|
|3.784321|5.408619|3.120749|2.847738|2.758395|2.414837|2.328856|4.509443|2.051510|1.948237|1.740295|1.641119|1.698464|1.890205|48.755329|5.076863|8.083237|7.967330|6.908564|7.974691|13.756477|36.858105|
|4.669761|7.183899|3.945061|3.556096|3.437123|2.897105|2.755680|5.418921|2.354736|2.205055|1.931522|1.809811|1.886053|2.138182|52.812310|7.697037|11.850009|13.739605|7.930921|6.865385|7.906234|13.776146|36.858105|
|3.045119|4.324216|2.634386|2.495654|2.490054|2.230732|2.126861|4.006534|1.897388|1.788897|1.616848|1.546569|1.612498|1.782983|46.374338|3.894393|6.610847|5.167595|4.560748|5.166969|7.858510|13.420081|7.876815|53.358707|
|2.537329|3.597054|2.259372|2.144249|2.149615|1.947216|1.858006|3.473143|1.677535|1.590141|1.452455|1.396593|1.452578|1.590256|42.380565|3.146962|5.465931|3.951980|3.702177|4.301331|6.175140|7.611771|5.272315|19.434363|36.858105|
|2.281414|3.217876|2.065817|2.005030|2.040897|1.878568|1.782374|3.277550|1.621804|1.528814|1.405581|1.364567|1.427537|1.557053|41.612922|2.760531|4.873259|3.293452|3.040905|3.388096|4.465990|5.403545|4.262556|12.156363|14.778486|53.358707|
|2.453426|3.449796|2.209356|2.184303|2.247058|2.080520|1.961506|3.574822|1.778869|1.660158|1.520839|1.482162|1.562625|1.714725|44.884048|2.964066|5.232792|3.488787|3.097734|3.326801|4.287395|5.548020|4.651306|12.468289|9.098243|19.366303|53.358707|
|2.925006|4.121929|2.564216|2.516641|2.566675|2.340542|2.209706|4.076470|1.977520|1.841279|1.667715|1.611562|1.697902|1.881973|48.226249|3.633113|6.285591|4.456603|3.796805|4.026442|5.351161|7.905585|6.499321|19.475269|8.888152|12.115365|20.712557|53.358707|
|17.552736|12.353836|6.666095|5.008491|3.795380|3.310698|3.699498|8.686932|3.228730|3.362054|2.812547|2.411301|2.355468|2.652747|68.270083|5.912938|7.896342|5.270170|5.548643|4.171312|3.412838|3.348017|3.926856|3.707032|2.326254|2.844120|3.005431|3.513471|0.500000|
|17.686959|12.353505|5.637940|4.749934|3.874788|3.380413|3.623785|7.950766|3.132578|3.108009|2.632936|2.334406|2.339687|2.655541|66.260826|7.254228|8.941957|7.493853|7.216446|5.270077|4.418040|4.481650|5.459816|4.754810|2.843780|3.439468|3.716432|4.523208|0.301032|0.500000|
|17.592699|12.421973|7.253691|6.713731|4.881909|4.369375|5.127235|12.657142|4.300670|4.325728|3.430956|2.921694|2.906377|3.395129|79.175003|6.007130|8.298314|5.007308|4.558343|3.591089|3.185277|3.328122|4.031671|3.798517|2.344336|2.928679|3.189681|3.763257|0.300861|0.302749|0.500000|
|5.695741|12.550376|17.684011|9.017765|6.736329|4.622411|4.468164|10.388682|3.406882|3.188650|2.593487|2.312798|2.385390|2.823816|64.274422|7.589167|14.240028|4.817957|4.125864|3.183828|2.848740|3.054877|3.852535|3.534141|2.253826|2.798840|2.962399|3.407343|0.144357|0.127394|0.144596|0.500000|
|7.366355|12.558315|17.580966|9.012891|5.637808|4.476674|4.974159|13.385667|3.922147|3.921120|3.092911|2.634098|2.626989|3.081420|72.114754|5.870684|9.228411|4.249087|3.932065|3.067459|2.684755|2.782888|3.372135|3.220588|2.059424|2.568406|2.722070|3.120741|0.205569|0.145707|0.196701|0.301949|0.500000|
|3.998631|7.018460|6.342952|8.857454|17.812944|8.446704|5.832389|10.467314|4.050098|3.341079|2.714895|2.555301|2.824607|3.549613|69.375135|5.278248|11.546671|3.847027|3.102669|2.592407|2.517551|2.872098|3.619288|3.557224|2.261641|2.923962|3.214740|3.663491|0.095297|0.099552|0.115122|0.183673|0.134841|0.500000|
|3.177164|4.734874|4.034634|5.852128|8.483501|17.805752|8.799614|10.461576|6.343969|4.383407|3.544172|3.539700|4.342709|6.249255|90.364279|3.305584|6.252011|2.730135|2.342518|2.049047|2.015114|2.246386|2.648790|2.884353|1.868578|2.485315|2.762067|3.064171|0.077963|0.080785|0.099151|0.105008|0.099709|0.193700|0.500000|
|4.030132|5.004574|4.236365|5.031374|4.169842|4.727232|7.067654|13.745827|8.911946|17.755774|8.956271|5.673129|4.957416|5.653274|130.344253|2.992434|4.962173|2.569846|2.416377|2.098633|1.950569|2.028606|2.305362|2.500219|1.628729|2.111825|2.279296|2.542196|0.109438|0.095599|0.139252|0.098256|0.130099|0.094002|0.110505|0.500000|
|2.769195|3.440829|2.743127|3.089846|2.816123|3.227142|4.122455|7.031825|5.626502|8.915023|17.752395|8.930319|5.644712|4.959837|219.760124|2.187655|3.679516|1.976335|1.895446|1.709487|1.615121|1.663845|1.829762|2.099208|1.392056|1.828640|1.965359|2.149443|0.076505|0.070174|0.089785|0.067531|0.081656|0.067577|0.083020|0.215778|0.500000|
|2.230875|2.950703|2.333252|2.800251|2.906259|3.694148|4.124583|5.872323|5.624803|4.957257|5.645270|8.920190|17.753959|8.922637|219.720958|2.002257|3.520469|1.813735|1.673852|1.531320|1.502741|1.600742|1.762925|2.090507|1.392481|1.875903|2.054240|2.212742|0.058283|0.058601|0.070578|0.059604|0.064190|0.071561|0.109069|0.107648|0.124245|0.500000|
|2.749945|3.767637|3.059375|3.998584|4.469828|6.716726|7.054694|8.413005|8.883992|5.647698|4.958556|5.677740|8.984324|17.733913|130.502840|2.561635|4.586954|2.238648|1.999931|1.791940|1.761348|1.917246|2.175415|2.485883|1.629603|2.186096|2.422188|2.649662|0.069458|0.071134|0.088254|0.077539|0.081036|0.105513|0.218072|0.124047|0.107666|0.216578|0.500000|
|6.598459|9.105100|4.646164|3.573456|3.066937|2.603041|2.661365|5.642943|2.323422|2.310499|2.019055|1.821150|1.823896|2.030873|53.440699|6.914980|9.009692|8.904516|17.733068|8.932708|5.651167|4.971742|5.643434|4.937828|3.072336|3.535213|3.592619|4.270917|0.187783|0.202574|0.133517|0.122700|0.122970|0.084307|0.064125|0.070543|0.054692|0.046564|0.055201|0.500000|
|3.880934|5.087481|2.948349|2.520981|2.296344|2.037195|2.060593|4.134174|1.863473|1.852742|1.672936|1.542420|1.546161|1.685249|46.510728|4.080243|6.104103|5.640765|8.920612|17.732355|8.937667|5.664718|4.949278|5.695828|3.716866|4.087446|3.948047|4.592665|0.108000|0.126123|0.089962|0.079486|0.078618|0.064021|0.051873|0.055136|0.045611|0.040142|0.046175|0.215409|0.500000|
|3.110654|4.197021|2.510902|2.273666|2.166343|1.948853|1.924672|3.724716|1.746345|1.699304|1.547595|1.457576|1.484755|1.617400|44.198163|3.556366|5.659570|4.945179|5.644492|8.905992|17.728817|8.906909|5.633900|9.795594|6.585093|6.399692|5.811971|6.795617|0.081474|0.101311|0.076411|0.068230|0.065063|0.061503|0.050673|0.049374|0.041746|0.039029|0.045046|0.124207|0.215062|0.500000|
|4.257015|6.743640|3.926261|3.721478|3.772468|3.157013|2.910063|5.585481|2.454484|2.249788|1.964113|1.858726|1.965119|2.251061|53.920407|7.172618|12.707265|8.911811|5.644076|4.952615|5.636909|8.921147|17.769018|9.828553|4.991641|5.866595|6.759539|9.521167|0.098495|0.131763|0.107052|0.107584|0.091329|0.113564|0.081036|0.064491|0.051167|0.051216|0.064578|0.124105|0.107542|0.124078|0.500000|
|2.419743|3.434934|2.167119|2.027931|2.015179|1.820608|1.746853|3.286605|1.581702|1.510704|1.383201|1.325614|1.370854|1.494663|40.404950|2.980385|5.167397|3.740568|3.669645|4.414518|6.246116|6.633228|4.692606|12.174077|17.844468|12.300843|8.268401|8.174989|0.062645|0.074768|0.061572|0.060511|0.055368|0.058825|0.048403|0.043189|0.037009|0.036476|0.042350|0.085498|0.109047|0.198849|0.119390|0.500000|
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