Version2.1 2020-08-30T21:35:44Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 19-Aug-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE Cn1c(=O)c2ccccc2c(n1)CC(=O)N3CCCC[C@@H]3C[NH+]4CCCC4 C12238155 RHF 6-31G(d) (6D,7F) Cn1c(=O)c2ccccc2c(n1)CC(=O)N3CCCC[C@@H]3C[NH+]4CCCC4 C01[X(C21H29N4O2)] 162 C1 463 O=C(N1CCCC[C@@H]1C[NH+]1CCCC1)Cc1nn(C)c(=O)c2c1cccc2 O=C(N1CCCC[C@@H]1C[NH+]1CCCC1)Cc1nn(C)c(=O)c2c1cccc2 CN1N=C(CC(=O)N2CCCC[C@@H]2C[NH+]3CCCC3)c4ccccc4C1=O InChIKey=OHDUCJPRYLTWPX-MRXNPFEDSA-O InChI=1S/C21H28N4O2/c1-23-21(27)18-10-3-2-9-17(18)19(22-23)14-20(26)25-13-5-4-8-16(25)15-24-11-6-7-12-24/h2-3,9-10,16H,4-8,11-15H2,1H3/p+1/t16-/m1/s1 InChI=1/C21H28N4O2/c1-23-21(27)18-10-3-2-9-17(18)19(22-23)14-20(26)25-13-5-4-8-16(25)15-24-11-6-7-12-24/h2-3,9-10,16H,4-8,11-15H2,1H3/p+1/t16-/m1/s1/fC21H29N4O2/h24H/q+1 Cn1c(=O)c2ccccc2c(n1)CC(=O)N3CCCC[C@@H]3C[NH+]4CCCC4 C01[X(C21H29N4O2)] 162 C01 463 O=C(N1CCCC[C@@H]1C[NH+]1CCCC1)Cc1nn(C)c(=O)c2c1cccc2 O=C(N1CCCC[C@@H]1C[NH]1CCCC1)CC1=NN(C)C(=O)[C]2[C]1[CH][CH][CH][CH]2 CN1N=C(CC(=O)N2CCCC[C@@H]2C[NH]3CCCC3)[C]4[CH][CH][CH][CH][C]4C1=O InChIKey=YLBXAGSWVCPDHH-MRXNPFEDSA-N InChI=1S/C21H29N4O2/c1-23-21(27)18-10-3-2-9-17(18)19(22-23)14-20(26)25-13-5-4-8-16(25)15-24-11-6-7-12-24/h2-3,9-10,16,24H,4-8,11-15H2,1H3/t16-/m1/s1 InChI=1/C21H29N4O2/c1-23-21(27)18-10-3-2-9-17(18)19(22-23)14-20(26)25-13-5-4-8-16(25)15-24-11-6-7-12-24/h2-3,9-10,16,24H,4-8,11-15H2,1H3/t16-/m1/s1 2578.0411513396 -1179.461736 1-A 11680.6259 99 364 463 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -20.64699 -20.59762 -15.84571 -15.71248 -15.70526 -15.70499 -11.46543 -11.44120 -11.43956 -11.42949 -11.42651 -11.41434 -11.38469 -11.38309 -11.37874 -11.36951 -11.34647 -11.34578 -11.34273 -11.33434 -11.33177 -11.32984 -11.32929 -11.32760 -11.32619 -11.32363 -11.32230 -1.51675 -1.49454 -1.48698 -1.42781 -1.37571 -1.26773 -1.24793 -1.23850 -1.19756 -1.17725 -1.17112 -1.13685 -1.12901 -1.10829 -1.09385 -1.03868 -1.03690 -1.02541 -0.97955 -0.97618 -0.96587 -0.94471 -0.92541 -0.90635 -0.90085 -0.85535 -0.84685 -0.83896 -0.80661 -0.80378 -0.79801 -0.78271 -0.77518 -0.76792 -0.75619 -0.75020 -0.74278 -0.73819 -0.72855 -0.71997 -0.71366 -0.70479 -0.70311 -0.70173 -0.69504 -0.69167 -0.68013 -0.67417 -0.67005 -0.66010 -0.65787 -0.65287 -0.64669 -0.63747 -0.63356 -0.63283 -0.63170 -0.61820 -0.61319 -0.60593 -0.59278 -0.58957 -0.58576 -0.58317 -0.57439 -0.55052 -0.53418 -0.48883 -0.48496 -0.45733 -0.42895 -0.39663 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.00719 0.02294 0.02820 0.06921 0.07243 0.10021 0.10654 0.10911 0.12201 0.12949 0.13291 0.14339 0.14486 0.15408 0.15951 0.16760 0.17373 0.17619 0.17852 0.18357 0.19003 0.19442 0.19953 0.20469 0.20906 0.21616 0.22609 0.22781 0.23171 0.23598 0.23821 0.24685 0.25049 0.25277 0.26185 0.26341 0.26731 0.26932 0.27317 0.27652 0.29575 0.30019 0.30236 0.31217 0.32342 0.33081 0.33508 0.34745 0.35506 0.35609 0.35960 0.37160 0.38022 0.39253 0.40838 0.42231 0.43851 0.44655 0.48131 0.49595 0.51511 0.53740 0.54767 0.55751 0.56881 0.58123 0.59747 0.60230 0.60540 0.61996 0.62315 0.63007 0.63966 0.64391 0.65425 0.65712 0.66036 0.66400 0.66847 0.67858 0.69767 0.70017 0.70307 0.70779 0.71318 0.72153 0.73222 0.73388 0.74117 0.74570 0.75012 0.75609 0.76139 0.76226 0.76626 0.78842 0.78985 0.79587 0.79931 0.80864 0.81512 0.82342 0.83356 0.84316 0.84766 0.85012 0.86744 0.87638 0.89073 0.89412 0.90021 0.90840 0.91964 0.92763 0.93076 0.93941 0.94550 0.94722 0.95259 0.95484 0.96483 0.97366 0.98465 0.98651 0.99125 1.00035 1.00099 1.00360 1.01737 1.01784 1.02079 1.02843 1.04044 1.04296 1.04551 1.04812 1.05275 1.05706 1.05966 1.06621 1.06955 1.07276 1.08480 1.09072 1.09152 1.09710 1.10060 1.10339 1.11109 1.11610 1.12212 1.12791 1.13186 1.14159 1.14690 1.15449 1.16083 1.16517 1.17946 1.18367 1.19331 1.20623 1.21943 1.23486 1.24249 1.25318 1.27135 1.27847 1.29636 1.30157 1.31366 1.33464 1.34589 1.35771 1.37442 1.38652 1.40620 1.41580 1.41982 1.42651 1.43287 1.44778 1.45646 1.46838 1.49570 1.51053 1.52541 1.54323 1.55885 1.56229 1.57584 1.58707 1.59398 1.61093 1.62364 1.63360 1.64275 1.65958 1.66704 1.67514 1.67869 1.69072 1.69696 1.71727 1.74711 1.75150 1.77098 1.78872 1.81226 1.82172 1.83753 1.87525 1.88642 1.90706 1.91969 1.92295 1.92486 1.93902 1.95212 1.96404 1.97496 1.97983 1.99575 2.00201 2.00500 2.01033 2.03131 2.04445 2.04928 2.06843 2.07495 2.07767 2.08605 2.09392 2.09774 2.10536 2.10726 2.11549 2.13606 2.13828 2.14885 2.15098 2.15681 2.16808 2.17782 2.18981 2.19403 2.19783 2.20890 2.22174 2.24119 2.24590 2.25818 2.25974 2.26565 2.26940 2.27919 2.28994 2.29273 2.29961 2.30102 2.31873 2.33212 2.33842 2.34872 2.36097 2.36386 2.38002 2.39224 2.41069 2.42982 2.43131 2.43795 2.45049 2.46800 2.47914 2.48690 2.50707 2.52637 2.53346 2.53968 2.54629 2.55573 2.56946 2.58379 2.59239 2.60021 2.60362 2.61572 2.62770 2.63521 2.65581 2.66228 2.67696 2.69540 2.72155 2.72347 2.73003 2.75069 2.76911 2.78220 2.78831 2.81185 2.81789 2.82993 2.84621 2.86729 2.87158 2.88813 2.89482 2.90720 2.92803 2.92868 2.96743 2.97176 2.97553 3.00197 3.00599 3.01949 3.02926 3.03484 3.04552 3.07278 3.10984 3.12391 3.13388 3.19270 3.22258 3.25130 3.30191 3.33409 3.33717 3.43479 3.45811 3.52459 3.73411 3.84488 4.21914 4.29530 4.40621 4.41606 4.42911 4.44569 4.44906 4.50323 4.50577 4.50967 4.53494 4.55800 4.58596 4.61062 4.65998 4.68712 4.72444 4.75083 4.77709 4.84393 4.84757 4.87498 4.92660 4.94959 4.98940 5.03371 5.22435
10.98841
-16.5213 -2.7609 -1.8544 16.8527 |XX|YY|ZZ|XY|XZ|YZ| -95.5362 -120.0970 -157.8415 21.1050 22.3513 -1.8849
|XX|YY|ZZ|XY|XZ|YZ| 28.9554 4.3946 -33.3499 21.1050 22.3513 -1.8849
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -407.5965 -40.6152 -16.6667 -34.4310 -76.8904 -14.6177 -41.3065 4.6823 -0.2325 -43.2324
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -8775.5315 -3645.5763 -1457.3809 665.1154 378.9748 19.7287 -23.7304 79.0203 -12.5909 -1890.1064 -1937.6247 -853.2616 -20.5181 12.7317 108.4152
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1.2892 1.3738 3.1477 1.4469 2.0129 1.3537 1.3215 1.9187 1.6550 1.3444 1.1167 1.3702 1.2783 1.7352 2.0321 1.3732 1.2797 1.2866 1.7148 1.7507 2.4962 1.3323 1.3908 4.1655 1.6495 1.3476 1.4696 1.4274 1.4067 1.4718 1.3803 1.2630 1.1863 1.4534 1.1311 2.3482 1.0556 1.0928 1.1629 1.0812 1.0986 1.0960 1.1057 1.0955 1.0895 2.1807 1.1029 1.1021 6.4974 5.3672 10.4858 10.4846 12.0357 1.0840 1.0739 1.0675 1.0639 1.0764 1.0361 1.0665 1.0941 1.0987 1.0637 1.1001 1.0616 1.0647 1.0655 1.1039 1.0618 1.1039 1.1063 1.1030 1.1116 1.1101 1.1072 1.0895 1.0930 1.1127 1.0939 1.0945 1.0955 1.0783 0.0001 0.0009 0.0010 0.0034 0.0034 0.0055 0.0086 0.0123 0.0186 0.0235 0.0533 0.0654 0.0515 0.0837 0.0633 0.1016 0.1801 0.1714 0.1546 0.1429 0.1613 0.1459 0.3471 0.4714 0.3365 0.3837 0.4073 0.4337 0.4905 0.3376 0.7503 0.5862 1.2289 0.5196 0.6891 0.4686 0.9389 1.2260 0.8318 0.8584 1.3230 1.7531 1.3958 1.4103 2.1882 0.6652 0.9505 1.0808 1.1280 0.9700 0.9869 0.8647 1.1642 1.4672 1.8090 1.4073 1.0414 0.8658 1.3080 2.1575 0.9803 1.3695 1.7713 1.9038 1.2074 1.8379 0.9950 2.4430 2.0517 1.4406 1.0865 1.6711 1.7021 1.1460 2.1086 1.7320 1.9448 1.8772 1.7187 1.7451 1.2076 1.3068 3.0992 1.4522 2.0617 1.4085 1.3904 2.1030 1.8345 1.5108 1.2700 1.5774 1.4971 2.0655 2.4441 1.6763 1.6164 1.6440 2.2121 2.2715 3.2468 1.7431 1.8645 5.6037 2.2325 1.8457 2.0222 1.9833 1.9715 2.1050 2.0283 1.8746 1.7910 2.2224 1.7488 3.6437 1.6512 1.7107 1.8292 1.7029 1.7373 1.7570 1.7766 1.7637 1.7555 3.5573 1.8243 1.8346 11.9180 10.3276 21.4315 22.6507 26.7132 6.4388 6.4404 6.4635 6.5182 6.6466 6.4423 6.6597 6.8626 6.8938 6.6980 6.9458 6.7104 6.7557 6.7771 7.1009 6.8901 7.1715 7.1998 7.1804 7.3381 7.3687 7.3773 7.2998 7.3242 7.5141 7.4099 7.5027 7.5459 8.6602 0.0236 2.6843 1.1552 1.2875 0.4458 0.7958 0.0449 0.0529 1.9188 0.4659 8.4272 2.3560 2.2966 3.2053 4.2576 2.4891 2.9380 3.9630 3.3343 3.3716 1.7363 4.1212 3.5656 10.7552 3.4254 4.6359 4.2233 0.9997 4.5645 5.9230 1.3697 12.5815 2.6599 11.3672 17.6173 3.4416 11.3606 14.3812 13.9243 3.3609 6.5337 3.6658 52.2943 6.7520 24.4092 8.0588 10.8004 18.3619 29.0384 2.7331 6.4185 4.3034 0.9345 8.3334 9.5023 3.8275 3.1858 4.8879 4.9784 26.2411 8.0297 5.4621 15.7820 10.8731 9.8775 54.2337 3.7017 14.7454 6.9112 4.4457 0.2140 3.1710 22.5499 8.3719 16.8016 38.6045 6.4414 12.7256 14.0308 2.5356 3.8717 32.0601 48.9031 13.6482 7.8570 4.7326 0.3870 7.7392 14.9321 29.8451 10.0203 57.5860 34.7797 10.2957 30.4060 2.1789 15.9769 7.0763 42.6406 33.3119 90.8471 17.1090 2.1184 112.6040 32.7495 33.6579 17.9917 4.6176 7.9807 65.4033 75.4509 86.3197 0.7352 29.9828 13.1016 17.0062 7.0882 7.0046 30.2221 1.2439 3.0176 7.6547 7.6984 7.6195 18.9454 6.4296 3.3532 3.3481 3.3545 15.0582 17.1522 286.3297 525.9091 21.0087 27.6565 22.4638 42.9757 24.0294 40.4870 10.5047 44.9879 25.7593 21.7518 46.2569 2.5407 6.4001 0.6792 1.7888 0.8303 6.6293 5.4707 17.1583 4.4832 5.1833 7.8803 6.1982 2.6923 0.7681 14.1838 2.4412 2.7478 32.0470 0.0809 2.3218 3.4197 2.2968 0.8757 0.0992 1.3972 0.3846 0.4831 0.1442 2.0568 3.0741 0.4707 2.8394 0.2293 0.3971 1.2460 1.6852 1.4632 1.4005 0.6031 0.2377 0.5468 0.5426 0.8464 1.3422 3.1894 1.2263 3.6437 1.6228 0.8235 4.1480 2.4712 0.4671 1.7645 0.7393 0.8458 0.5952 4.0866 1.6187 2.7123 8.7986 1.8094 5.2080 7.6561 1.3419 4.9277 10.7234 1.8671 0.9215 0.3135 3.3080 4.1689 9.5031 8.7788 8.2358 1.0937 1.8857 4.1314 1.1818 1.4540 4.5384 1.0746 2.0149 5.9483 1.2845 0.7795 17.4536 13.8934 3.8335 0.5236 8.8592 5.4556 0.6852 4.0645 1.8206 1.2908 2.6255 2.1533 2.7178 2.5284 6.8141 4.4930 8.1216 12.2874 3.1921 2.4349 4.1410 10.5454 9.1822 10.0494 19.2084 23.9668 2.7732 28.8856 1.1434 4.2663 2.9291 11.2001 10.0948 32.9432 2.5794 1.9572 19.5727 6.1065 2.3737 3.0452 1.6315 7.4012 2.9427 3.0219 8.9867 4.4791 8.0745 0.5627 7.7743 14.3376 18.0203 7.5715 21.6816 9.9424 2.6219 3.3342 22.9995 4.9341 12.4916 6.8931 3.8759 58.2457 39.3436 152.0475 8.4788 5.0798 14.4619 84.9286 55.6637 95.3522 47.0380 123.9426 40.2773 158.7815 81.9241 98.4257 59.1927 74.5915 8.0123 99.6609 36.6009 53.6073 136.7073 41.7315 78.6979 36.4964 34.2584 54.2412 71.5561 83.8450 30.3385 142.7398 63.9187 114.5774 18.1836 0.7500 0.7259 0.7461 0.7351 0.7257 0.7496 0.7027 0.7333 0.6279 0.5855 0.7500 0.7167 0.6528 0.7388 0.5275 0.1333 0.7328 0.2909 0.1766 0.3070 0.3041 0.4065 0.2383 0.5490 0.3828 0.7107 0.4143 0.4041 0.2985 0.6807 0.1895 0.0894 0.5774 0.7386 0.1376 0.2117 0.1273 0.2801 0.6722 0.6595 0.7448 0.1150 0.7041 0.7001 0.1979 0.4669 0.0949 0.1409 0.2025 0.6698 0.5826 0.5699 0.1330 0.0947 0.1182 0.0968 0.7500 0.7317 0.7066 0.7484 0.7477 0.7297 0.7058 0.5572 0.4024 0.7486 0.7008 0.1256 0.2610 0.7318 0.5637 0.7382 0.5868 0.6940 0.3671 0.3002 0.6965 0.5236 0.2768 0.7202 0.7497 0.2162 0.7392 0.4183 0.3167 0.1753 0.6968 0.6282 0.3731 0.3035 0.6906 0.4814 0.4908 0.5443 0.1687 0.2611 0.5715 0.7500 0.4851 0.6879 0.4013 0.7481 0.6583 0.3737 0.2727 0.2876 0.7323 0.7258 0.7306 0.7091 0.6781 0.6607 0.6240 0.6039 0.6573 0.1243 0.7272 0.7484 0.7499 0.7487 0.7273 0.7346 0.6187 0.5902 0.5222 0.4624 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0.8411 0.8443 0.8298 0.8082 0.7957 0.7685 0.7531 0.7932 0.2212 0.8421 0.8561 0.8571 0.8563 0.8422 0.8470 0.7644 0.7423 0.6861 0.6323 0.8457 0.8533 0.5852 0.8527 0.2657 0.3953 0.5126 0.4268 0.3967 0.3290 0.3631 0.6619 0.0687 0.6324 0.2907 0.7681 0.1514 0.7452 0.1608 0.5088 0.0965 0.7721 0.1198 0.5887 0.8302 0.7839 0.8512 0.7428 0.8571 0.8402 0.4452 0.8312 0.4978 0.2263 0.3004 0.3782
298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 6 7 6 8 6 6 6 6 6 6 6 7 6 6 8 7 6 6 6 6 6 1 6 7 1 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
6954.8040 15332.1733 18733.9777 0.99991 0.01239 0.00507 -0.01237 0.99991 -0.00456 -0.00512 0.00449 0.99998 1 0.01245 0.00565 0.00462 0.25950 0.11771 0.09634 16.99 24.05 26.47 63.06 74.00 93.44 109.14 122.05 138.28 151.93 184.00 221.68 229.95 247.26 264.75 330.52 364.16 386.29 397.00 422.94 432.38 474.92 531.95 551.89 619.51 640.76 669.90 685.06 692.43 696.70 735.03 752.81 765.44 795.94 826.85 897.98 909.41 958.23 980.58 1004.00 1018.23 1036.91 1115.22 1125.98 1162.25 1202.85 1223.51 1256.82 1265.85 1286.99 1288.91 1313.99 1329.94 1338.07 1348.30 1393.46 1410.56 1459.46 1463.68 1482.76 1499.91 1513.64 1534.73 1549.94 1553.75 1572.17 1605.45 1629.47 1633.84 1650.24 1650.86 1667.16 1669.48 1686.20 1716.80 1719.98 1748.68 1757.08 1793.61 1805.04 1814.15 1828.15 1859.94 1877.84 1896.99 1912.00 1922.64 1962.42 1973.46 1987.01 1998.89 2011.13 2028.56 2045.05 2055.65 2070.96 2106.63 2118.79 2128.95 2135.06 2137.73 2143.96 2170.31 2174.05 2180.67 2193.72 2198.80 2209.54 2219.05 2241.71 2272.19 2283.56 2303.18 2317.84 2330.68 2334.93 2344.29 2345.22 2350.81 2352.45 2357.16 2373.20 2375.97 2378.39 2379.38 2394.06 2410.66 2418.38 2538.63 2600.12 2679.74 2755.07 2792.51 4568.29 4590.41 4612.37 4639.53 4657.88 4673.89 4683.98 4694.46 4695.28 4703.60 4709.99 4712.50 4721.52 4727.39 4753.98 4774.77 4777.55 4781.78 4782.54 4815.99 4829.22 4838.43 4851.81 4852.10 4870.92 4878.45 4907.53 4919.52 5312.14 0.526643 0.549696 0.550640 0.470009 -1178.935093 -1178.912040 -1178.911096 -1178.991727 2.704377D-04
MUNgauss RevisionA2.0 retrievium 30-Aug-2020 DUDE Cn1c(=O)c2ccccc2c(n1)CC(=O)N3CCCC[C@@H]3C[NH+]4CCCC4 C12238155 RHF 6-31G(d) (6D,10F) C1 369.229051 |X|Y|Z| 33.528089 55.162826 86.679564
54.323867 24 6 7 20 4
|36.858105| |13.080926|53.358707| |7.842076|18.972323|36.858105| |7.052333|11.579911|15.860205|73.516695| |5.081351|10.824767|12.918618|14.322072|36.858105| |3.886843|7.060532|7.694060|11.942039|13.673059|36.858105| |3.112810|5.415874|5.096151|8.045223|7.960782|13.843285|36.858105| |2.974268|5.218277|4.499140|6.770891|6.903101|7.939906|13.653996|36.858105| |3.404622|6.261771|5.066787|7.103378|7.913860|6.832536|7.900176|13.829653|36.858105| |4.539804|9.458440|7.681522|9.428971|13.688421|7.865161|6.838532|7.933394|13.608183|36.858105| |5.347382|11.402844|6.838574|8.501264|7.830158|5.106586|4.485748|5.052240|7.535303|13.017503|36.858105| |8.013358|19.275101|7.911672|9.710228|6.867890|4.571834|3.812527|3.973706|5.180420|7.960006|15.027450|53.358707| |4.031813|7.132868|4.432000|6.164846|4.959734|3.793562|3.626545|4.306836|6.253575|7.320040|12.570082|10.968274|36.858105| |3.361490|5.660630|3.722761|5.395385|4.213071|3.430120|3.399966|4.099703|5.655069|5.824958|7.485985|7.616223|12.492504|36.858105| |2.820018|4.654378|3.213768|4.780912|3.746013|3.224701|3.359593|4.217845|5.621725|5.058762|5.590264|5.831120|8.035842|15.809837|73.516695| |3.441870|5.572952|3.607183|5.339925|3.856639|3.169195|3.057255|3.487152|4.455501|4.846862|6.106222|7.196305|7.634005|13.896059|15.104089|53.358707| |3.835736|5.829554|3.544531|5.328320|3.509998|2.861683|2.672715|2.921755|3.608212|4.140201|5.502236|7.558519|6.410512|7.685757|9.585664|17.632180|36.858105| |3.104187|4.509656|2.810462|4.353623|2.793548|2.361566|2.251925|2.468165|2.965908|3.242550|4.099133|5.596447|5.050248|5.901761|8.363199|10.534572|12.448836|36.858105| |2.556399|3.719184|2.423325|3.823909|2.459665|2.146011|2.089358|2.297977|2.690433|2.821530|3.334760|4.406163|3.996701|5.037110|7.955878|8.970298|7.522040|12.423875|36.858105| |2.442085|3.675614|2.464767|3.861294|2.596344|2.290438|2.281970|2.570697|3.021599|3.046748|3.479907|4.354801|4.251786|6.043610|10.418058|10.579080|6.509688|7.483843|12.405436|36.858105| |2.786399|4.333905|2.934076|4.521447|3.144914|2.734711|2.709473|3.068084|3.675158|3.747048|4.236886|5.160381|4.966421|7.839924|12.585316|17.700542|7.872100|6.553736|7.596347|12.409650|36.858105| |2.823291|4.291437|2.908144|4.553807|3.030372|2.650600|2.579906|2.830135|3.299720|3.459511|3.869193|4.942554|4.219840|5.835682|9.161184|12.790546|7.621688|6.128604|7.164568|8.923496|17.497741|0.500000| |2.509255|3.964817|2.819881|4.383152|3.158718|2.855553|2.944132|3.415085|3.965687|3.759233|3.882025|4.558442|4.355807|6.561819|12.957835|10.389524|5.031048|4.329846|4.857321|7.318659|12.373749|0.248954|36.858105| |2.261742|3.479858|2.521682|4.037440|2.765867|2.582411|2.654750|2.953633|3.234509|3.106808|3.122430|3.828474|3.304794|4.388919|8.237245|7.019401|4.001241|3.543433|4.084667|5.510446|7.540900|0.212420|12.623533|53.358707| |2.411318|3.690867|2.676226|4.306411|2.886767|2.679884|2.695313|2.925101|3.196695|3.172994|3.198471|4.003172|3.272912|4.225373|7.476909|7.091003|4.200863|3.583237|4.024432|5.039485|7.192720|0.237042|9.285702|25.703964|0.500000| |2.061563|3.180378|2.375395|3.854535|2.658706|2.581746|2.738244|3.041263|3.168688|2.930791|2.807439|3.418527|2.897253|3.643184|7.079791|5.342097|3.144090|2.813013|3.116103|3.961002|4.921937|0.134416|7.592533|17.247214|0.259081|36.858105| |1.834606|2.760509|2.058331|3.409871|2.243225|2.200459|2.302718|2.478411|2.540100|2.403363|2.327688|2.916687|2.382230|2.878463|5.440819|4.270708|2.675152|2.462346|2.764943|3.349228|3.866299|0.111149|5.040316|10.775039|0.196596|12.426464|36.858105| |1.809112|2.682595|1.956650|3.237271|2.088364|2.006749|2.060601|2.215885|2.326645|2.249714|2.251202|2.862199|2.347781|2.860965|5.319596|4.387317|2.819033|2.672394|3.137783|3.797195|4.167389|0.123823|5.014713|10.863887|0.199889|7.767972|12.302257|36.858105| |1.990281|2.980767|2.136038|3.470854|2.289302|2.149267|2.198679|2.414063|2.615986|2.534476|2.596164|3.262463|2.791492|3.571572|6.688873|5.651070|3.496335|3.337868|4.111001|5.443784|5.995733|0.174096|7.405963|17.289483|0.258992|8.052341|7.781516|12.454814|36.858105| |17.602900|12.359497|6.841338|12.095098|4.596938|3.670756|2.954305|2.791422|3.129124|4.048822|4.573403|8.521887|3.572678|3.149887|4.737157|4.555847|3.759399|3.024899|2.537444|2.414684|2.777879|0.080177|2.501122|3.134216|0.069249|2.093766|1.881446|1.859847|2.029269|0.500000| |17.675656|12.604376|5.775490|9.049188|4.283141|3.336537|2.786722|2.745013|3.191669|4.138400|5.215804|10.862506|4.211353|3.457981|5.090745|4.844221|4.166244|3.435204|2.740357|2.551758|2.849523|0.079800|2.501670|3.040485|0.065714|2.010168|1.792740|1.790996|1.990004|0.298842|0.500000| |17.645199|12.427148|7.137787|12.963959|4.701488|3.780395|3.017669|2.825873|3.143446|4.062113|4.494459|8.252842|3.489047|2.916727|4.473296|3.976124|3.172897|2.668203|2.244634|2.160015|2.426704|0.067879|2.230582|2.762159|0.059634|1.880438|1.686398|1.654442|1.800700|0.301580|0.299158|0.500000| |3.803881|6.479250|7.173875|13.397986|8.948701|17.757555|8.888104|5.630116|4.934428|5.631984|4.176143|5.433233|3.204658|2.926546|4.888712|3.782140|2.579096|2.155494|1.967585|2.072408|2.441233|0.066816|2.526001|3.187567|0.068063|2.349629|2.049220|1.875174|1.980326|0.102032|0.089125|0.106078|0.500000| |2.712438|4.509722|4.138491|6.942079|5.652065|8.947034|17.729260|8.885643|5.636179|4.935077|3.580061|4.288376|3.021602|2.888102|5.153024|3.595536|2.337617|2.007870|1.888285|2.058529|2.405854|0.064146|2.634987|3.318947|0.068587|2.569889|2.202591|1.954661|2.049223|0.072466|0.067869|0.074129|0.213484|0.500000| |2.553449|4.309335|3.588162|5.590354|4.967819|5.653239|8.895139|17.719163|8.968284|5.644501|4.099591|4.508251|3.765540|3.719726|7.145496|4.310606|2.646405|2.295059|2.179536|2.467564|2.887361|0.073501|3.300159|3.926506|0.077803|3.058167|2.494494|2.205181|2.383595|0.067109|0.066483|0.067832|0.123876|0.214854|0.500000| |3.072775|5.426626|4.113227|5.929796|5.626487|4.934170|5.637125|8.970118|17.756957|8.840203|6.850868|6.418130|7.007878|6.702996|13.115457|6.549580|3.745885|3.156015|2.890415|3.331337|3.990821|0.095739|4.367492|4.635888|0.090831|3.304445|2.612273|2.412767|2.766701|0.078626|0.082501|0.078527|0.107262|0.124252|0.217085|0.500000| |3.482679|6.005784|3.949730|5.629229|4.584914|3.677810|3.662657|4.520453|6.589600|6.719491|8.854454|8.266291|17.622720|9.107737|13.973835|7.766288|4.803228|4.163402|3.484002|3.782550|4.216759|0.099329|3.943581|4.126654|0.081758|2.743264|2.261805|2.207856|2.595838|0.085677|0.099937|0.087121|0.085898|0.085302|0.112590|0.226330|0.500000| |4.168199|6.892638|4.051307|5.786315|4.193435|3.271873|3.075320|3.498119|4.673926|5.509138|9.000113|10.709879|17.630217|8.807160|10.896468|9.277218|6.934496|5.812362|4.233288|4.185241|4.575668|0.111029|3.809869|4.069139|0.082870|2.596110|2.190639|2.201673|2.611300|0.101308|0.128139|0.099485|0.079345|0.072903|0.086615|0.140229|0.303397|0.500000| |4.730539|7.248169|4.099108|6.013389|3.916301|3.080422|2.806132|3.033674|3.803524|4.618885|6.749939|10.251478|7.445440|7.147754|8.795797|12.362133|17.708218|8.754510|5.476524|4.866077|5.684612|0.152430|4.173160|4.622254|0.099013|2.799194|2.397722|2.473484|2.963696|0.124202|0.148466|0.105106|0.077022|0.067488|0.075006|0.107253|0.146890|0.245827|0.500000| |3.826621|5.621147|3.482334|5.361707|3.365509|2.788215|2.577175|2.748540|3.285483|3.777516|4.709189|6.729069|4.929770|5.757136|7.863401|12.514157|17.562219|8.802548|6.749780|5.777284|7.273862|0.238084|4.820676|5.625286|0.126700|3.205344|2.782591|2.965934|3.627063|0.109242|0.113147|0.087404|0.070954|0.063197|0.069180|0.092228|0.108017|0.142230|0.305620|0.500000| |3.011490|4.426764|2.758298|4.245352|2.779014|2.347709|2.258962|2.509469|3.049296|3.290555|4.218563|5.616115|5.620313|6.250618|8.973801|9.399424|8.873414|17.516882|8.831383|6.626725|5.634294|0.137046|4.034244|4.399885|0.088640|2.645574|2.301343|2.458105|3.038579|0.079443|0.093193|0.072938|0.059151|0.055854|0.065143|0.092051|0.131961|0.191058|0.214011|0.173551|0.500000| |3.113338|4.329404|2.671903|4.208288|2.582828|2.195975|2.071656|2.227938|2.628026|2.907226|3.634012|5.208446|4.217495|4.537570|6.646480|7.634677|8.848285|17.557822|8.814032|5.476873|4.937047|0.137514|3.537833|4.152999|0.087069|2.481400|2.226459|2.422930|2.931417|0.085025|0.097809|0.074476|0.056472|0.051693|0.057519|0.076228|0.098785|0.137331|0.209923|0.213799|0.303309|0.500000| |2.298870|3.302313|2.165396|3.450610|2.195722|1.938689|1.899283|2.085374|2.411312|2.498635|2.914758|3.864110|3.494915|4.194928|6.920030|6.743629|5.494278|8.815645|17.573775|8.823537|5.520950|0.143700|4.016885|4.736305|0.093722|2.765337|2.505608|2.851826|3.633380|0.063038|0.068736|0.056913|0.049654|0.048079|0.055499|0.072261|0.087648|0.104175|0.122989|0.138169|0.217110|0.208822|0.500000| |2.506944|3.585078|2.352401|3.761949|2.355790|2.072089|2.003550|2.167657|2.494176|2.636317|3.056812|4.126663|3.471010|4.242429|6.738813|7.703088|6.670708|8.851041|17.498441|8.851817|6.789122|0.210270|4.539441|5.618034|0.117221|3.115697|2.843521|3.312263|4.280605|0.070552|0.074120|0.061084|0.053318|0.050609|0.057016|0.072957|0.084129|0.100843|0.137875|0.194651|0.173938|0.218021|0.303947|0.500000| |2.369524|3.601443|2.421251|3.772406|2.589059|2.287981|2.308970|2.650052|3.146410|3.098723|3.540462|4.321169|4.560570|6.563258|12.323569|9.613405|5.696558|6.646975|8.766921|17.562349|8.890647|0.174971|6.617522|6.491818|0.118120|3.689475|3.083167|3.372258|4.619649|0.064021|0.068934|0.058759|0.057093|0.057782|0.071376|0.099391|0.116959|0.123985|0.126922|0.133027|0.190767|0.136766|0.214038|0.173244|0.500000| |2.172611|3.232026|2.206969|3.512655|2.324599|2.095347|2.105532|2.351948|2.686998|2.669090|2.946875|3.719977|3.458931|4.634814|8.417641|7.619957|4.880347|5.479277|8.829175|17.544203|8.742066|0.209197|6.749634|7.937162|0.142910|4.161782|3.650341|4.382211|6.661597|0.060220|0.062518|0.053993|0.053145|0.053471|0.063570|0.081586|0.087967|0.094008|0.107281|0.129311|0.137105|0.123401|0.211053|0.217454|0.303312|0.500000| |2.705191|4.408566|3.208970|4.913295|3.737532|3.374415|3.525062|4.190789|4.943423|4.553658|4.472101|5.052078|4.803128|7.124175|14.042398|10.228732|4.851602|3.948888|4.096008|5.511190|8.780401|0.196865|17.693021|12.514735|0.223154|7.297802|4.693107|4.304063|5.555590|0.074537|0.073638|0.066743|0.081109|0.085983|0.110765|0.149809|0.120691|0.111161|0.117657|0.128533|0.104095|0.091252|0.095622|0.106802|0.146324|0.137670|0.500000| |2.274406|3.567768|2.544533|3.979581|2.866983|2.631737|2.769967|3.268816|3.750746|3.427494|3.514450|4.103260|4.081949|5.987376|13.510147|8.317620|4.292297|3.969251|4.540129|7.053482|8.672701|0.177218|17.686084|12.384535|0.181653|6.934158|4.767959|4.745386|6.896424|0.062310|0.063368|0.056917|0.064754|0.069629|0.090425|0.119111|0.107652|0.099830|0.101635|0.110907|0.107237|0.090607|0.109621|0.114188|0.200829|0.190881|0.302593|0.500000| |2.188884|3.422396|2.611467|4.236972|2.976084|2.936184|3.144169|3.467038|3.532872|3.241925|3.002572|3.629498|2.997334|3.689217|7.052379|5.325350|3.127316|2.715976|2.898661|3.569110|4.576587|0.125944|6.741566|12.244844|0.230387|17.643998|8.597311|5.698183|5.773705|0.061889|0.058489|0.055499|0.073838|0.081912|0.096206|0.099668|0.078672|0.073528|0.078926|0.088852|0.071171|0.066934|0.071155|0.080346|0.093289|0.100018|0.211553|0.163158|0.500000| |1.966084|3.043284|2.268548|3.664796|2.568411|2.502914|2.707430|3.084281|3.209366|2.880250|2.751971|3.304499|2.908416|3.672000|7.506298|5.132942|2.991138|2.736109|3.035279|3.937084|4.656226|0.119843|7.325141|12.436039|0.182920|17.628868|8.716366|6.332824|6.972156|0.054798|0.053532|0.050120|0.062831|0.070789|0.088375|0.095641|0.078248|0.072027|0.074494|0.082359|0.073053|0.066646|0.076118|0.082195|0.106347|0.115317|0.193806|0.220057|0.301124|0.500000| |1.846573|2.764180|2.081550|3.486673|2.251341|2.230248|2.314423|2.435942|2.463733|2.361622|2.267211|2.873119|2.267934|2.680597|4.954243|3.998238|2.555898|2.321240|2.554007|2.990248|3.493866|0.103200|4.333693|8.663640|0.180880|8.785235|17.608446|8.726779|5.916123|0.053096|0.049727|0.047243|0.058326|0.061931|0.067524|0.068980|0.059517|0.058086|0.064377|0.074997|0.059966|0.059032|0.064163|0.073808|0.076183|0.088541|0.117158|0.110310|0.220761|0.175476|0.500000| |1.684581|2.528006|1.892878|3.150242|2.070616|2.055045|2.177535|2.348184|2.372202|2.214374|2.130310|2.664549|2.189355|2.604102|4.997445|3.756592|2.372741|2.218673|2.477570|2.976042|3.311853|0.092755|4.240498|7.931471|0.142612|8.825431|17.623572|8.666664|6.017258|0.047714|0.045766|0.043379|0.053315|0.058546|0.066772|0.068124|0.058634|0.056036|0.059793|0.067606|0.058447|0.056017|0.063533|0.069950|0.078107|0.090206|0.111398|0.117884|0.188615|0.224233|0.303801|0.500000| |1.823947|2.673953|1.946726|3.247328|2.045782|1.962235|1.986237|2.101322|2.204135|2.171748|2.184850|2.823533|2.245716|2.689940|4.868058|4.201822|2.786233|2.627366|3.059504|3.535526|3.901301|0.121697|4.380842|8.943078|0.190349|6.040533|8.730782|17.592392|8.821637|0.052636|0.050093|0.046264|0.051407|0.052389|0.057470|0.062633|0.058133|0.059048|0.068074|0.083474|0.066211|0.067238|0.076940|0.092373|0.085815|0.111243|0.107244|0.111116|0.137587|0.135387|0.227966|0.179618|0.500000| |1.650639|2.430056|1.769659|2.941103|1.883319|1.818165|1.874249|2.015227|2.104758|2.025844|2.031434|2.590739|2.134677|2.563198|4.807560|3.849211|2.514238|2.445527|2.885741|3.439043|3.569292|0.103375|4.162536|7.877494|0.143630|5.877412|8.647114|17.623021|8.817615|0.046937|0.045585|0.042218|0.047381|0.049725|0.056194|0.060953|0.056404|0.056057|0.061834|0.072586|0.063244|0.062120|0.074836|0.084011|0.086761|0.112130|0.100219|0.115328|0.125862|0.149643|0.182714|0.222867|0.303757|0.500000| |1.890458|2.837972|2.030149|3.288471|2.193185|2.063554|2.135663|2.378745|2.582224|2.457707|2.520178|3.133841|2.774781|3.566363|6.951787|5.397376|3.307009|3.260341|4.059496|5.610249|5.610887|0.148272|7.078135|12.443803|0.182521|7.045898|6.487181|8.725055|17.622433|0.052947|0.052779|0.047788|0.052592|0.055399|0.066124|0.077381|0.073011|0.072099|0.078515|0.092011|0.084726|0.078914|0.102900|0.112374|0.140078|0.200283|0.146143|0.216595|0.142160|0.201250|0.135822|0.157759|0.174379|0.220875|0.500000| |2.044352|3.022311|2.130705|3.464574|2.240460|2.075334|2.087827|2.271847|2.491484|2.472013|2.595663|3.321458|2.804595|3.567106|6.432451|5.895065|3.816328|3.734257|4.846803|6.197420|6.416289|0.202536|6.524314|12.203554|0.227610|5.753782|5.654080|8.638160|17.663806|0.058177|0.057315|0.051071|0.053379|0.053824|0.061570|0.072838|0.071410|0.074369|0.087826|0.112516|0.091658|0.091549|0.117096|0.148006|0.135732|0.222556|0.137219|0.162807|0.128266|0.141309|0.133154|0.127340|0.220574|0.192516|0.300549|0.500000|
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