Version2.4
2021-05-21T12:33:42Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
12-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCOC(=O)[C@H]1[C@H]2[C@@H]([C@@H](N1)c3ccccc3)C(=O)N(C2=O)c4ccc(cc4)Br C16034284
RHF
6-31G(d)
(6D,7F)
CCOC(=O)[C@H]1[C@H]2[C@@H]([C@@H](N1)c3ccccc3)C(=O)N(C2=O)c4ccc(cc4)Br
C01[X(C21H19Br1N2O4)]
135
C1
473
CCOC(=O)[C@@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)Br)c1ccccc1
CCOC(=O)[C@@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)Br)c1ccccc1
CCOC(=O)[C@@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c3ccc(Br)cc3)c4ccccc4
InChIKey=VNNZLGIBHWIYBJ-XWTMOSNGSA-N
InChI=1S/C21H19BrN2O4/c1-2-28-21(27)18-16-15(17(23-18)12-6-4-3-5-7-12)19(25)24(20(16)26)14-10-8-13(22)9-11-14/h3-11,15-18,23H,2H2,1H3/t15-,16+,17-,18+/m0/s1
InChI=1/C21H19BrN2O4/c1-2-28-21(27)18-16-15(17(23-18)12-6-4-3-5-7-12)19(25)24(20(16)26)14-10-8-13(22)9-11-14/h3-11,15-18,23H,2H2,1H3/t15-,16+,17-,18+/m0/s1
CCOC(=O)[C@H]1[C@H]2[C@@H]([C@@H](N1)c3ccccc3)C(=O)N(C2=O)c4ccc(cc4)Br
C01[X(C21H19Br1N2O4)]
135
C01
473
CCOC(=O)[C@@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)c1ccc(cc1)Br)c1ccccc1
CCOC(=O)[C@@H]1N[C@H]([C@@H]2[C@H]1C(=O)N(C2=O)[C]1[CH][CH][C]([CH][CH]1)Br)[C]1[CH][CH][CH][CH][CH]1
CCOC(=O)[C@@H]1N[C@@H]([C]2[CH][CH][CH][CH][CH]2)[C@@H]3[C@H]1C(=O)N([C]4[CH][CH][C](Br)[CH][CH]4)C3=O
InChIKey=VNNZLGIBHWIYBJ-XWTMOSNGSA-N
InChI=1S/C21H19BrN2O4/c1-2-28-21(27)18-16-15(17(23-18)12-6-4-3-5-7-12)19(25)24(20(16)26)14-10-8-13(22)9-11-14/h3-11,15-18,23H,2H2,1H3/t15-,16+,17-,18+/m0/s1
InChI=1/C21H19BrN2O4/c1-2-28-21(27)18-16-15(17(23-18)12-6-4-3-5-7-12)19(25)24(20(16)26)14-10-8-13(22)9-11-14/h3-11,15-18,23H,2H2,1H3/t15-,16+,17-,18+/m0/s1
2996.4913159449
-3784.6027113
1-A
16671.6162
113
360
473
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|
0.11737 0.13001 0.13936 0.14253 0.15437 0.16930 0.17304 0.18614 0.22881 0.23808 0.24794 0.25649 0.26776 0.27398 0.28306 0.28574 0.28856 0.29643 0.29772 0.30228 0.30575 0.31025 0.31746 0.32211 0.33015 0.33481 0.33684 0.34586 0.34789 0.35217 0.36295 0.37129 0.38309 0.38654 0.39607 0.41058 0.43122 0.43525 0.43734 0.44824 0.45168 0.45840 0.46188 0.48318 0.48693 0.48817 0.50560 0.51912 0.52416 0.53012 0.53980 0.54765 0.56128 0.58487 0.61178 0.62618 0.63930 0.64782 0.65493 0.65850 0.66827 0.68293 0.69316 0.69797 0.70082 0.71073 0.72051 0.72300 0.72762 0.73777 0.73947 0.74395 0.75315 0.76051 0.77494 0.77675 0.78653 0.79207 0.80207 0.80351 0.80487 0.81136 0.81467 0.81681 0.81917 0.82755 0.82832 0.83103 0.84019 0.84725 0.84978 0.85607 0.86296 0.87551 0.88545 0.89411 0.89852 0.90272 0.90660 0.91939 0.92348 0.93305 0.94507 0.95052 0.95627 0.96798 0.97309 0.98299 0.98956 0.99754 1.00835 1.01316 1.02084 1.02879 1.03595 1.04190 1.04722 1.06411 1.07522 1.08923 1.09120 1.09554 1.10009 1.10490 1.11002 1.11429 1.11928 1.12016 1.12409 1.12914 1.13125 1.14022 1.14687 1.14803 1.15967 1.16325 1.16731 1.17941 1.18426 1.18640 1.18950 1.19351 1.20702 1.21229 1.21724 1.22213 1.23284 1.24837 1.26019 1.26416 1.27028 1.29189 1.30292 1.31190 1.31489 1.32740 1.33966 1.35547 1.36361 1.37257 1.38281 1.38510 1.39509 1.40268 1.40709 1.42537 1.43287 1.43817 1.45859 1.47929 1.48255 1.49322 1.49610 1.50726 1.51262 1.54583 1.55001 1.56731 1.59439 1.62196 1.63570 1.63939 1.65210 1.66831 1.68062 1.68669 1.69549 1.70740 1.70766 1.73373 1.73630 1.75080 1.76546 1.76703 1.77134 1.77602 1.77915 1.79641 1.79847 1.81003 1.83059 1.83834 1.85246 1.85520 1.87238 1.90396 1.92929 1.95244 1.96264 1.97852 1.98837 1.99580 2.01629 2.04673 2.05186 2.05639 2.06769 2.06814 2.09364 2.09974 2.11435 2.12083 2.12614 2.13647 2.13941 2.14825 2.15516 2.16248 2.17213 2.17701 2.18308 2.19250 2.19913 2.21744 2.22521 2.23768 2.25499 2.26545 2.27211 2.28858 2.29249 2.31296 2.31484 2.32909 2.34039 2.35315 2.36029 2.36897 2.39292 2.40514 2.40923 2.41317 2.42819 2.44041 2.44768 2.46242 2.46323 2.46700 2.47043 2.48250 2.48822 2.49669 2.50153 2.51518 2.52804 2.54689 2.55909 2.57034 2.58255 2.60164 2.62073 2.62575 2.62990 2.64575 2.65367 2.65679 2.66220 2.66781 2.67574 2.70792 2.70862 2.72689 2.74057 2.79031 2.80117 2.84746 2.85099 2.86895 2.87808 2.88787 2.90455 2.93134 2.94367 2.95577 2.96120 2.96819 2.97333 2.99190 3.01165 3.01428 3.03459 3.04436 3.05099 3.06929 3.07714 3.08923 3.09473 3.10615 3.12508 3.12865 3.13227 3.14484 3.15532 3.16842 3.18447 3.20766 3.21846 3.29817 3.32428 3.34609 3.34975 3.38204 3.39681 3.43958 3.46789 3.48090 3.58669 3.59788 3.69436 3.81517 3.83425 4.36353 4.48010 4.49538 4.50075 4.53177 4.53724 4.54826 4.56905 4.57717 4.61125 4.62496 4.68719 4.71724 4.72984 4.75847 4.77149 4.80520 4.81437 4.85890 4.87507 4.94497 5.02391 5.11462 5.17368 5.19985 5.25374 5.45846 9.27971 74.48650
12.06162
4.4162 -1.1605 1.0536
4.6861
|XX|YY|ZZ|XY|XZ|YZ|
-171.8822 -172.5440 -166.7333 -14.7603 8.0897 -6.3437
|XX|YY|ZZ|XY|XZ|YZ|
-1.4957 -2.1575 3.6532 -14.7603 8.0897 -6.3437
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-32.5620 11.1513 -14.5463 9.7360 -102.5829 37.8716 -54.1632 -28.2918 8.7079 16.2766
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-13399.0608 -5245.8741 -927.6659 -563.5829 169.3593 -80.7928 44.3477 12.1147 6.2471 -2942.0577 -2270.3474 -1103.2839 39.4673 95.2110 32.3572
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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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
15.7577 25.6008 25.8721 38.9519 44.6516 46.2724 63.4736 78.3252 88.9384 90.7700 127.1792 142.8279 160.3307 169.4152 179.7795 200.0004 224.3858 252.1144 271.8824 284.8435 304.2605 356.9076 368.1334 373.0928 402.0482 408.0899 456.1155 461.0429 461.9110 491.4133 527.0903 553.3216 572.5676 582.0098 641.5936 655.5537 678.7146 685.8856 696.4413 712.4140 726.9915 765.2206 776.3187 783.3857 798.4192 843.6690 865.3039 880.0831 902.9714 916.2231 928.0457 940.7815 950.4155 959.1276 970.3596 980.5533 1003.8017 1036.4280 1037.8476 1048.7262 1084.6609 1090.4907 1093.0457 1103.3291 1105.1822 1109.9733 1114.2595 1127.7608 1132.5131 1147.0580 1151.8810 1180.1926 1184.4596 1193.9484 1199.8649 1220.3985 1243.8465 1263.5039 1275.8781 1297.9597 1300.6423 1301.5450 1310.0731 1316.4986 1345.7988 1358.0149 1374.1386 1389.4496 1401.9529 1412.6983 1425.8834 1430.3081 1444.5891 1456.8348 1465.6665 1512.8546 1526.1811 1543.0142 1552.2671 1554.5252 1564.7644 1586.3663 1610.2621 1626.3409 1629.7964 1642.2251 1671.5905 1672.3062 1675.6812 1775.7861 1787.8752 1803.2203 1813.5715 1993.9031 2000.4496 2061.8835 3202.5424 3217.7354 3261.7906 3263.4365 3285.1900 3287.2684 3288.9565 3302.9991 3319.8422 3348.2029 3359.4537 3372.0557 3385.6471 3397.8779 3401.1533 3402.5052 3417.9669 3420.3443 3788.3892
7.6946 4.2168 6.2102 3.8878 4.3827 5.6018 5.9662 4.5596 6.3348 3.1928 7.9656 3.3452 7.8731 7.2319 6.5380 4.9594 5.9046 5.6326 6.2653 1.3766 5.7346 4.0120 5.8085 6.2689 3.7850 9.6898 2.9443 5.7124 2.9568 4.5889 6.5587 4.3043 4.0051 3.3230 4.6978 4.6960 6.6139 8.4382 7.1839 6.1282 5.9159 4.5944 2.5064 3.7590 3.6695 1.8850 3.1741 1.1058 3.7572 4.4209 4.7142 1.2508 1.8500 1.2615 2.4084 2.9474 2.9124 2.4375 3.0494 1.8443 3.0964 6.0478 1.4661 1.4144 1.5217 2.7031 3.1423 1.3580 2.1319 3.5308 2.1154 2.7552 1.8102 2.3529 2.2662 2.1287 2.1292 2.6158 3.0242 1.5484 1.8631 1.1516 1.7639 1.8557 2.1042 4.2199 1.7978 1.6765 1.5116 2.0431 1.0964 1.7862 1.5569 1.3109 1.4006 1.5619 1.4097 1.4374 1.5433 5.1279 2.6939 1.4099 1.5376 2.0483 1.0405 1.0571 1.0956 2.2137 2.4288 6.8980 5.2253 5.4193 5.2900 12.7438 12.4703 12.6117 1.0853 1.0362 1.0852 1.0626 1.1026 1.0882 1.1025 1.0868 1.1105 1.0883 1.0889 1.0934 1.0971 1.0950 1.0907 1.0913 1.0965 1.0965 1.0756
0.0011 0.0016 0.0024 0.0035 0.0051 0.0071 0.0142 0.0165 0.0295 0.0155 0.0759 0.0402 0.1192 0.1223 0.1245 0.1169 0.1752 0.2109 0.2729 0.0658 0.3128 0.3011 0.4638 0.5141 0.3605 0.9508 0.3609 0.7154 0.3717 0.6529 1.0736 0.7764 0.7736 0.6632 1.1394 1.1890 1.7951 2.3388 2.0529 1.8325 1.8422 1.5851 0.8900 1.3592 1.3782 0.7905 1.4003 0.5046 1.8049 2.1865 2.3922 0.6523 0.9846 0.6837 1.3361 1.6697 1.7290 1.5427 1.9352 1.1951 2.1463 4.2373 1.0320 1.0145 1.0951 1.9622 2.2986 1.0176 1.6110 2.7372 1.6537 2.2610 1.4963 1.9762 1.9223 1.8679 1.9408 2.4604 2.9005 1.5369 1.8570 1.1494 1.7837 1.8950 2.2454 4.5853 2.0001 1.9070 1.7505 2.4024 1.3133 2.1530 1.9142 1.6392 1.7727 2.1062 1.9346 2.0163 2.1910 7.3010 3.8863 2.0905 2.3489 3.1920 1.6284 1.6796 1.8036 3.6475 4.0181 12.8161 9.8409 10.3822 10.2512 29.8510 29.4023 31.5901 6.5585 6.3211 6.8026 6.6677 7.0112 6.9285 7.0264 6.9857 7.2112 7.1883 7.2408 7.3252 7.4097 7.4487 7.4340 7.4437 7.5475 7.5582 9.0952
0.0223 0.5244 0.3078 0.1359 0.1211 0.0905 0.8542 0.2525 1.3970 0.3188 2.2941 3.1505 4.6236 0.6980 3.6125 2.8067 1.4920 1.2407 2.3493 1.2353 1.3844 4.5815 15.1137 1.3959 14.6816 42.3987 0.1893 0.4435 0.5862 8.9440 5.4201 17.0925 8.0806 5.4578 29.9468 30.8178 1.3443 4.8648 0.7948 19.3659 13.1686 8.1950 14.4535 35.5125 3.7381 30.0730 40.3912 0.4831 16.1896 25.8312 21.0885 0.4723 30.6973 0.8259 28.2922 41.5126 33.5109 7.3595 3.3274 3.1298 8.2279 0.9211 2.8969 3.4073 5.6783 38.8170 20.5354 0.3879 1.6490 51.4644 38.3277 38.9229 1.1867 2.3373 3.0429 4.6665 19.1098 90.1964 4.5530 5.2250 17.9633 0.9455 6.4992 4.7721 23.4531 197.2148 34.3143 140.7161 64.5576 396.5732 5.6783 121.1637 40.7214 4.2371 8.0322 61.6799 59.9696 24.5661 103.9374 370.8087 6.7309 2.7513 19.3334 12.4851 4.8266 2.0785 3.7403 9.5169 223.4401 0.3551 1.1661 1.1429 1.8527 664.2170 337.5163 26.7112 28.5179 21.5403 12.5917 10.6124 28.9759 7.0515 25.5533 4.4910 48.6752 9.3855 1.3861 32.0883 39.9341 7.9346 4.0832 1.1220 3.6370 2.4438 19.8107
2.1622 0.1854 1.6022 8.0554 7.5624 1.0950 0.9476 1.0360 0.3725 0.5995 1.2718 0.2669 1.5151 1.4408 1.1121 1.3295 5.6865 0.4103 0.3319 0.0286 3.5842 1.0291 1.0975 1.2429 0.9104 3.4618 0.0882 0.4457 0.2604 0.9480 0.8787 1.2147 1.8186 0.9773 1.4548 1.0690 6.1920 4.9188 5.0363 7.1558 6.1875 4.9875 1.3280 7.2606 0.9070 2.7290 11.1595 0.2910 3.4570 0.7173 2.1032 2.1669 1.1328 2.7106 13.7380 1.5875 3.2082 6.3468 4.3008 2.9370 5.3756 26.6064 1.9265 0.1282 0.2518 1.6625 1.9790 0.3693 9.9655 5.9169 3.2235 13.8492 0.4310 1.2782 2.0383 2.4625 7.4282 8.5945 2.3367 1.1227 23.6634 6.5111 2.8222 8.3748 8.8590 3.7681 6.5113 3.0179 6.8771 4.8242 13.4479 4.2856 2.3138 0.7634 1.0358 1.3391 2.3341 6.3754 1.9124 20.4579 0.2574 6.4708 3.3538 0.7082 21.7023 19.8464 3.2187 0.3240 4.1241 2.6954 8.2594 93.5906 33.4633 0.9878 4.2338 19.5723 47.1234 114.9239 69.7851 71.6182 85.0304 48.2993 90.0103 110.0998 14.6889 36.4264 85.6665 80.2094 172.4346 121.1802 19.8721 68.5992 53.1046 126.9541 74.3811
0.7255 0.7483 0.7426 0.7440 0.7381 0.7371 0.7481 0.6876 0.7182 0.6128 0.7492 0.6312 0.3835 0.3357 0.5705 0.6697 0.5613 0.2976 0.6583 0.7208 0.2643 0.2376 0.6191 0.7094 0.2905 0.4134 0.2716 0.6750 0.7065 0.6149 0.5099 0.3999 0.1738 0.6832 0.6507 0.6845 0.4749 0.1246 0.6243 0.3352 0.1258 0.0761 0.2112 0.0985 0.7473 0.5046 0.0202 0.6720 0.3902 0.6499 0.6977 0.6908 0.3969 0.7401 0.2953 0.7458 0.6449 0.0559 0.7485 0.0615 0.7344 0.1075 0.6300 0.2408 0.3113 0.2356 0.1949 0.2924 0.1078 0.6600 0.7271 0.1122 0.3295 0.6463 0.6684 0.7499 0.1289 0.3092 0.5108 0.7460 0.2020 0.5267 0.7215 0.3191 0.2230 0.1703 0.5905 0.7048 0.2439 0.5491 0.7475 0.4197 0.7500 0.7466 0.7374 0.4028 0.7443 0.2806 0.5347 0.4300 0.4146 0.6698 0.7156 0.3143 0.7466 0.7232 0.7487 0.7455 0.3208 0.7498 0.7393 0.5041 0.5656 0.6015 0.5450 0.3616 0.2604 0.0332 0.2185 0.1732 0.6522 0.5225 0.6501 0.1811 0.6967 0.5622 0.6744 0.7228 0.1325 0.1229 0.4816 0.7010 0.1533 0.1578 0.2973
0.8409 0.8560 0.8523 0.8532 0.8493 0.8487 0.8559 0.8149 0.8360 0.7599 0.8566 0.7739 0.5543 0.5027 0.7265 0.8022 0.7190 0.4587 0.7939 0.8377 0.4181 0.3840 0.7648 0.8300 0.4502 0.5849 0.4272 0.8060 0.8280 0.7615 0.6754 0.5714 0.2962 0.8118 0.7884 0.8127 0.6440 0.2217 0.7687 0.5021 0.2235 0.1414 0.3487 0.1793 0.8554 0.6707 0.0396 0.8038 0.5614 0.7878 0.8220 0.8171 0.5683 0.8507 0.4560 0.8544 0.7841 0.1059 0.8561 0.1158 0.8469 0.1941 0.7730 0.3881 0.4748 0.3813 0.3262 0.4525 0.1947 0.7952 0.8420 0.2018 0.4957 0.7852 0.8012 0.8571 0.2284 0.4723 0.6762 0.8545 0.3361 0.6900 0.8382 0.4838 0.3647 0.2910 0.7426 0.8269 0.3922 0.7089 0.8555 0.5913 0.8571 0.8549 0.8489 0.5742 0.8534 0.4382 0.6968 0.6014 0.5861 0.8023 0.8342 0.4782 0.8549 0.8393 0.8563 0.8542 0.4857 0.8570 0.8501 0.6703 0.7225 0.7512 0.7055 0.5312 0.4131 0.0643 0.3586 0.2953 0.7895 0.6864 0.7880 0.3067 0.8212 0.7198 0.8056 0.8391 0.2340 0.2190 0.6501 0.8242 0.2658 0.2725 0.4584
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
6 6 8 6 8 6 1 6 1 6 1 6 1 7 6 6 6 6 6 6 6 8 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
12.00000 12.00000 15.99491 12.00000 15.99491 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 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
8469.2765 24604.7048 30894.5783
0.99964 -0.02692 0.00050 0.02693 0.99962 -0.00639 -0.00033 0.00640 0.99998
1
0.01023 0.00352 0.00280
0.21309 0.07335 0.05842
22.67 36.83 37.22 56.04 64.24 66.58 91.32 112.69 127.96 130.60 182.98 205.50 230.68 243.75 258.66 287.76 322.84 362.74 391.18 409.83 437.76 513.51 529.66 536.80 578.46 587.15 656.25 663.34 664.59 707.03 758.37 796.11 823.80 837.38 923.11 943.20 976.52 986.84 1002.02 1025.00 1045.98 1100.98 1116.95 1127.12 1148.75 1213.85 1244.98 1266.24 1299.17 1318.24 1335.25 1353.57 1367.44 1379.97 1396.13 1410.80 1444.25 1491.19 1493.23 1508.88 1560.59 1568.97 1572.65 1587.44 1590.11 1597.00 1603.17 1622.60 1629.43 1650.36 1657.30 1698.03 1704.17 1717.83 1726.34 1755.88 1789.62 1817.90 1835.70 1867.47 1871.33 1872.63 1884.90 1894.15 1936.30 1953.88 1977.08 1999.11 2017.10 2032.56 2051.53 2057.89 2078.44 2096.06 2108.77 2176.66 2195.83 2220.05 2233.37 2236.62 2251.35 2282.43 2316.81 2339.94 2344.91 2362.80 2405.05 2406.08 2410.93 2554.96 2572.35 2594.43 2609.32 2868.78 2878.20 2966.59 4607.74 4629.60 4692.99 4695.36 4726.66 4729.65 4732.07 4752.28 4776.51 4817.32 4833.50 4851.64 4871.19 4888.79 4893.50 4895.45 4917.69 4921.11 5450.65
0.397352
0.420359
0.421303
0.339817
-3784.205360
-3784.182353
-3784.181408
-3784.262895
2.733087D-04
MUNgauss
RevisionA2.1
retrievium
21-May-2021
DUDE CCOC(=O)[C@H]1[C@H]2[C@@H]([C@@H](N1)c3ccccc3)C(=O)N(C2=O)c4ccc(cc4)Br C16034284
RHF
6-31G(d)
(6D,10F)
C1
442.052818
|X|Y|Z|
64.453717 108.496262 27.328440
57.600448
20
|36.858105|
|12.588731|36.858105|
|8.030149|13.328609|73.516695|
|5.273576|8.093452|25.689719|36.858105|
|4.599274|7.139281|15.278186|16.015940|73.516695|
|4.049326|5.146327|14.351080|12.485503|14.105246|36.858105|
|3.984307|4.825870|12.919355|9.051922|11.240077|17.572197|0.500000|
|3.821102|4.449663|11.614328|7.449559|9.619914|12.422237|0.244521|36.858105|
|4.483345|5.022798|13.314074|7.120488|9.084884|8.683893|0.195286|17.620920|0.500000|
|3.147980|3.678776|8.529861|5.750697|8.690595|7.782740|0.158422|12.393363|0.238287|36.858105|
|3.185300|3.686549|8.162415|5.218605|8.192384|5.982911|0.127486|8.598964|0.216299|17.619737|0.500000|
|2.969249|3.630491|8.170059|6.210928|10.494464|8.128124|0.160954|7.781060|0.160601|12.187103|0.241902|36.858105|
|3.144232|3.970707|8.617416|6.686577|12.494984|7.044416|0.141354|6.458314|0.149500|8.931752|0.231741|17.531189|0.500000|
|3.173457|3.940525|9.327472|7.669529|12.125760|13.216308|0.252486|8.243338|0.162559|8.078936|0.163853|13.055228|0.251402|53.358707|
|2.405219|2.838840|6.002720|4.230113|7.555729|5.138359|0.117510|5.054773|0.113088|7.243722|0.167774|12.569319|0.250240|10.470448|36.858105|
|2.207945|2.579880|5.226966|3.550379|6.571145|3.937903|0.092281|3.963976|0.094953|5.504873|0.147401|7.592579|0.204485|7.000866|13.714875|36.858105|
|1.903997|2.178377|4.323177|2.847984|5.263410|3.131505|0.076644|3.148526|0.077090|4.060290|0.109202|5.024613|0.133835|5.354919|7.900537|13.762889|36.858105|
|1.781341|2.017304|4.024497|2.633264|4.794567|2.972407|0.074857|2.961431|0.071866|3.658845|0.094615|4.426808|0.111750|5.119757|6.832929|7.943154|13.753224|36.858105|
|1.879221|2.133203|4.346038|2.876747|5.139400|3.397655|0.086539|3.339855|0.078772|4.054534|0.099333|5.001573|0.117784|6.103327|7.911320|6.899321|7.957762|13.756918|36.858105|
|2.169530|2.505508|5.266864|3.605447|6.331707|4.509279|0.111250|4.367860|0.098161|5.491034|0.125510|7.506446|0.157691|8.977480|13.713292|7.964305|6.881678|7.928184|13.751439|36.858105|
|2.619937|2.912650|6.447526|4.074917|6.352433|5.403479|0.127441|7.891200|0.170943|12.552561|0.250711|7.291035|0.154265|7.922371|6.346591|4.968976|4.001417|3.806591|4.326646|5.639554|36.858105|
|2.294980|2.521198|5.352991|3.336162|5.417721|4.111321|0.099800|5.347394|0.127158|7.869634|0.198401|5.798896|0.131866|6.184728|5.953085|5.162622|4.365387|4.139702|4.512357|5.413734|16.079810|73.516695|
|2.651312|2.878940|6.473045|3.954107|5.968873|5.491993|0.141499|8.084088|0.175374|8.070724|0.168881|5.587704|0.122425|7.408509|4.828826|3.805512|3.233534|3.221190|3.770795|4.782527|13.682604|14.813893|53.358707|
|3.171362|3.462437|8.277923|4.970450|7.005057|7.596649|0.205471|12.534359|0.249563|7.881999|0.163103|5.651584|0.127083|8.563327|4.404770|3.463132|2.903552|2.858336|3.320391|4.246153|8.235290|9.846781|18.757378|36.858105|
|3.151795|3.330949|7.808923|4.456695|6.327863|6.318251|0.201061|7.885280|0.190863|5.338781|0.120894|4.352980|0.102752|6.962784|3.573119|2.895945|2.503802|2.505508|2.904254|3.574027|5.523394|7.488198|11.335449|16.042802|73.516695|
|2.266998|2.400725|5.181045|3.088275|4.811106|4.002988|0.109273|5.100757|0.122739|5.096043|0.119050|4.067070|0.093575|5.506427|3.861910|3.200012|2.881117|2.975493|3.482122|4.095147|7.668601|11.806240|18.171865|7.698731|11.799662|36.858105|
|2.118759|2.240396|4.785456|2.862086|4.509434|3.692218|0.105974|4.262884|0.102820|4.078759|0.095674|3.580319|0.083154|5.157399|3.485143|2.880496|2.658226|2.834069|3.402111|3.910391|5.330971|8.463110|10.660549|6.213490|11.135892|13.755369|36.858105|
|1.859176|1.937704|4.026822|2.372659|3.809947|2.915577|0.083803|3.271860|0.082176|3.184843|0.077974|2.867608|0.068769|4.064685|2.864822|2.466293|2.345395|2.525743|2.957934|3.212543|3.998566|6.804958|7.006944|4.340012|7.998841|7.945851|13.770171|36.858105|
|1.748147|1.804308|3.698450|2.154555|3.483158|2.577568|0.072554|2.951650|0.076064|2.949815|0.074489|2.608043|0.063636|3.567942|2.622622|2.327493|2.235339|2.379263|2.695877|2.862866|3.746088|6.699513|6.202495|3.753979|6.702952|6.918319|7.980143|13.784359|36.858105|
|1.826202|1.882418|3.866110|2.242790|3.611939|2.671830|0.073452|3.183816|0.082962|3.266421|0.083893|2.774798|0.067864|3.671583|2.768828|2.484158|2.361481|2.459788|2.733210|2.929651|4.328045|8.014287|7.003279|4.005599|6.819033|7.946812|6.869554|7.917502|13.786765|36.858105|
|2.071701|2.157234|4.524789|2.643132|4.191575|3.232241|0.087098|4.075496|0.104449|4.252499|0.107238|3.402555|0.081533|4.416970|3.312848|2.905644|2.678156|2.737974|3.067834|3.425751|6.188919|11.190006|10.647928|5.341269|8.485260|13.757950|7.933501|6.868143|7.978881|13.766935|36.858105|
|1.502534|1.536464|3.078602|1.779095|2.921670|2.060410|0.058253|2.283879|0.060006|2.282717|0.058994|2.080638|0.051992|2.850300|2.114287|1.928642|1.891980|2.020780|2.236555|2.298213|2.742328|4.976024|4.266032|2.746647|4.978889|4.095744|4.602704|6.697115|10.038939|6.697286|4.602263|2539.412838|
|17.559179|8.904831|10.205116|4.273468|7.083204|3.355821|0.091641|3.167726|0.100274|2.722626|0.077255|2.614614|0.077554|3.750503|2.172160|2.028325|1.769441|1.654039|1.728488|1.967264|2.304847|3.655952|3.146440|2.690217|4.751630|2.010766|1.891029|1.681176|1.590763|1.658077|1.859413|47.125892|0.500000|
|17.573826|8.849860|12.855273|4.893775|7.437228|3.960502|0.105980|4.011040|0.137384|3.309274|0.095110|2.995260|0.087707|4.231650|2.421705|2.233968|1.922289|1.790553|1.881811|2.171241|2.765132|4.307087|3.796178|3.318207|5.791119|2.375376|2.181634|1.913399|1.817081|1.921789|2.195615|52.900394|0.300789|0.500000|
|17.579183|8.854370|12.879748|4.908333|7.446255|3.997159|0.115118|3.727891|0.119557|2.993220|0.082047|2.822808|0.080909|4.226723|2.308950|2.094538|1.821916|1.727588|1.841159|2.123850|2.549498|3.953719|3.608186|3.223627|5.905148|2.293481|2.175107|1.912157|1.784510|1.845624|2.080280|52.274547|0.300667|0.300911|0.500000|
|8.805691|17.621116|16.513800|7.242334|12.820450|4.696116|0.116458|4.216744|0.131318|3.719471|0.107559|3.706049|0.117584|5.181036|2.908726|2.709283|2.270653|2.065944|2.149549|2.509988|2.902786|4.531999|3.781200|3.232411|5.377790|2.313568|2.135074|1.854466|1.743430|1.834284|2.105175|50.653081|0.211394|0.211082|0.172949|0.500000|
|8.808487|17.624467|16.524365|7.274111|12.844930|4.750398|0.128676|3.888412|0.115436|3.285342|0.089642|3.391640|0.102519|5.166304|2.718001|2.470418|2.109763|1.970322|2.088643|2.436247|2.655283|4.124696|3.593410|3.142321|5.463447|2.236594|2.127625|1.852315|1.713878|1.767132|2.002213|50.083968|0.211603|0.172928|0.211068|0.302364|0.500000|
|3.065280|3.874407|8.697970|7.254994|13.275086|9.309596|0.210018|5.909629|0.129810|5.848570|0.131743|9.291639|0.223648|25.899345|6.856697|4.918521|3.864197|3.710460|4.365748|6.094890|4.517355|6.698623|5.793762|4.794153|7.442887|3.383954|3.268654|2.665808|2.350653|2.389193|2.794145|65.505904|0.075169|0.081526|0.083279|0.104401|0.108024|0.500000|
|2.316269|2.724217|5.430713|3.658749|6.891084|3.850806|0.089016|3.917814|0.096912|5.443994|0.159146|7.067465|0.223651|6.440974|8.909310|17.694359|8.939622|5.652253|4.963902|5.653405|4.607730|8.415894|4.804712|3.292764|4.906998|2.944723|2.620970|2.260309|2.157844|2.325712|2.721717|61.351410|0.059356|0.065449|0.060114|0.081370|0.071740|0.126196|0.500000|
|1.791708|2.033708|3.958812|2.561027|4.769626|2.734695|0.067491|2.763375|0.069361|3.478965|0.096959|4.103527|0.114356|4.486238|5.632778|8.927934|17.715572|8.909271|5.651535|4.956390|3.412938|6.672434|3.816886|2.544508|3.951896|2.535807|2.340653|2.102324|2.032825|2.155614|2.411810|59.604137|0.046682|0.050348|0.047415|0.059399|0.054736|0.090703|0.216110|0.500000|
|1.619087|1.813402|3.569785|2.295798|4.183209|2.550973|0.065347|2.545337|0.062873|3.048444|0.080081|3.541805|0.091423|4.243930|4.931048|5.646358|8.908352|17.715874|8.908850|5.640224|3.202550|6.230139|3.797821|2.490957|3.955909|2.652918|2.563305|2.346347|2.235320|2.293293|2.491137|66.167136|0.042058|0.045187|0.043736|0.051535|0.049401|0.086183|0.124258|0.214558|0.500000|
|1.755034|1.968945|3.989268|2.597818|4.606684|3.064989|0.080510|3.001248|0.071559|3.471783|0.085263|4.079961|0.097375|5.313511|5.638081|4.965402|5.652841|8.916522|17.713960|8.931120|3.785599|6.972807|4.749647|3.089020|4.940158|3.373405|3.442171|3.070232|2.766726|2.729179|2.976680|79.232871|0.044974|0.048691|0.048196|0.054602|0.053880|0.106506|0.107705|0.124156|0.214757|0.500000|
|2.239736|2.575419|5.513396|3.770538|6.427441|4.992674|0.128155|4.707792|0.103295|5.423044|0.119081|6.953698|0.142955|10.083949|8.924664|5.659516|4.958462|5.645580|8.922934|17.741842|5.683629|9.052509|7.261305|4.850869|7.362272|4.582512|4.592051|3.638126|3.110365|3.103209|3.631135|83.490084|0.055983|0.061964|0.061758|0.070219|0.069871|0.184349|0.124258|0.107615|0.124141|0.215661|0.500000|
|2.213524|2.368016|5.114272|3.105730|4.872450|4.122303|0.122695|4.496994|0.105663|4.136751|0.094825|3.798415|0.087276|5.815193|3.648252|2.937505|2.688277|2.883914|3.546071|4.186096|5.031631|7.683470|9.789798|6.577335|12.465575|8.925150|17.763632|8.935934|5.668668|4.953831|5.648737|130.264438|0.054662|0.062459|0.063607|0.062041|0.063116|0.102529|0.073773|0.065224|0.071949|0.100351|0.144359|0.500000|
|1.760668|1.832581|3.772264|2.222140|3.599442|2.695520|0.078716|2.914434|0.073570|2.808057|0.069114|2.610240|0.063241|3.770512|2.623596|2.271848|2.183422|2.374436|2.784613|2.975335|3.369188|5.727673|5.679204|3.739585|7.085726|5.650428|8.919601|17.759163|8.922218|5.641602|4.952748|219.852489|0.044463|0.049888|0.050598|0.048538|0.049162|0.070067|0.057820|0.054595|0.061933|0.081904|0.094191|0.215140|0.500000|
|1.711674|1.751654|3.545470|2.041202|3.316320|2.374378|0.064891|2.805890|0.074568|2.908697|0.076768|2.489234|0.062012|3.252842|2.496516|2.297133|2.207022|2.280053|2.472845|2.602557|3.730485|7.106244|5.675791|3.373393|5.741803|5.651085|4.953496|5.641587|8.923287|17.759315|8.919368|219.858292|0.043490|0.050225|0.047849|0.047713|0.045651|0.059469|0.060399|0.056795|0.059754|0.068421|0.075042|0.107594|0.124197|0.500000|
|2.118879|2.200947|4.588413|2.661557|4.230675|3.184762|0.083777|4.126108|0.108698|4.477892|0.118142|3.450139|0.084091|4.312772|3.325463|2.990465|2.730513|2.717296|2.958419|3.299313|6.547619|12.607854|9.767406|5.033711|7.707822|8.923508|5.648192|4.953429|5.669231|8.937859|17.767684|130.278594|0.052894|0.063138|0.058403|0.060347|0.056161|0.075752|0.079311|0.069024|0.068543|0.078076|0.094087|0.124272|0.107587|0.215227|0.500000|
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