Version2.0
2020-07-30T19:23:47Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
11-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCN(CC)c1ccc(cc1)[C@@H]2[C@@H]3CC=C[C@@H]3c4ccc5ccccc5c4N2 C14461354
RHF
6-31G(d)
(6D,7F)
CCN(CC)c1ccc(cc1)[C@@H]2[C@@H]3CC=C[C@@H]3c4ccc5ccccc5c4N2
C01[X(C26H28N2)]
162
C1
476
CCN(c1ccc(cc1)[C@H]1Nc2c([C@@H]3[C@H]1CC=C3)ccc1c2cccc1)CC
CCN(c1ccc(cc1)[C@H]1Nc2c([C@@H]3[C@H]1CC=C3)ccc1c2cccc1)CC
CCN(CC)c1ccc(cc1)[C@H]2Nc3c(ccc4ccccc34)[C@H]5C=CC[C@@H]25
InChIKey=JUMNQMQDCOPDGS-JBRSBNLGSA-N
InChI=1S/C26H28N2/c1-3-28(4-2)20-15-12-19(13-16-20)25-23-11-7-10-22(23)24-17-14-18-8-5-6-9-21(18)26(24)27-25/h5-10,12-17,22-23,25,27H,3-4,11H2,1-2H3/t22-,23+,25+/m0/s1
InChI=1/C26H28N2/c1-3-28(4-2)20-15-12-19(13-16-20)25-23-11-7-10-22(23)24-17-14-18-8-5-6-9-21(18)26(24)27-25/h5-10,12-17,22-23,25,27H,3-4,11H2,1-2H3/t22-,23+,25+/m0/s1
CCN(CC)c1ccc(cc1)[C@@H]2[C@@H]3CC=C[C@@H]3c4ccc5ccccc5c4N2
C01[X(C26H28N2)]
162
C01
476
CCN(c1ccc(cc1)[C@H]1Nc2c([C@@H]3[C@H]1CC=C3)ccc1c2cccc1)CC
CCN([C]1[CH][CH][C]([CH][CH]1)[C@H]1N[C]2[C]([CH]=[CH][C]3[C]2[CH]=[CH][CH]=[CH]3)[C@@H]2[C@H]1CC=C2)CC
CCN(CC)[C]1[CH][CH][C]([CH][CH]1)[C@H]2N[C]3[C]4C=CC=C[C]4C=C[C]3[C@H]5C=CC[C@@H]25
InChIKey=JUMNQMQDCOPDGS-JBRSBNLGSA-N
InChI=1S/C26H28N2/c1-3-28(4-2)20-15-12-19(13-16-20)25-23-11-7-10-22(23)24-17-14-18-8-5-6-9-21(18)26(24)27-25/h5-10,12-17,22-23,25,27H,3-4,11H2,1-2H3/t22-,23+,25+/m0/s1
InChI=1/C26H28N2/c1-3-28(4-2)20-15-12-19(13-16-20)25-23-11-7-10-22(23)24-17-14-18-8-5-6-9-21(18)26(24)27-25/h5-10,12-17,22-23,25,27H,3-4,11H2,1-2H3/t22-,23+,25+/m0/s1
2462.0324376503
-1109.7668197
1-A
14777.0145
99
377
476
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.11281 0.13443 0.14630 0.16737 0.19253 0.21694 0.21823 0.23642 0.24603 0.25295 0.25422 0.26169 0.27109 0.28368 0.28657 0.28829 0.29193 0.29675 0.30616 0.31000 0.31331 0.31462 0.31932 0.32164 0.32799 0.33291 0.33909 0.34260 0.34339 0.35684 0.36048 0.36316 0.36724 0.37399 0.37589 0.38380 0.38419 0.38901 0.40205 0.40450 0.41643 0.42822 0.43568 0.43837 0.44550 0.45561 0.45961 0.46825 0.47908 0.48975 0.50575 0.50969 0.51878 0.53130 0.54437 0.54775 0.55325 0.56262 0.57860 0.59380 0.61286 0.62033 0.64116 0.68970 0.69452 0.70325 0.70871 0.72398 0.73311 0.73568 0.74433 0.74964 0.75263 0.75498 0.76006 0.76399 0.76604 0.76893 0.77859 0.78179 0.78679 0.79433 0.80138 0.80744 0.81187 0.81909 0.82021 0.82567 0.83551 0.83664 0.84053 0.84188 0.84241 0.84953 0.85525 0.85561 0.86018 0.86932 0.87009 0.87486 0.88760 0.89488 0.90023 0.90375 0.91557 0.92016 0.92231 0.93500 0.93934 0.94965 0.95529 0.96262 0.97265 0.98124 0.98851 1.00704 1.01394 1.02064 1.04012 1.04936 1.05572 1.06070 1.06277 1.08563 1.09300 1.09958 1.10311 1.10869 1.11489 1.11772 1.11940 1.12066 1.12957 1.14048 1.14444 1.14843 1.15090 1.15526 1.16026 1.16280 1.16883 1.17233 1.17650 1.18050 1.18509 1.19082 1.19389 1.20081 1.20453 1.20757 1.21144 1.21853 1.22101 1.22449 1.23428 1.24186 1.24299 1.24936 1.25476 1.25848 1.26949 1.27516 1.27862 1.28128 1.29799 1.30097 1.30582 1.31859 1.32636 1.33354 1.34042 1.35139 1.37089 1.37605 1.38800 1.40031 1.41202 1.42838 1.43340 1.44871 1.45312 1.46463 1.48030 1.49201 1.50670 1.51632 1.51952 1.53582 1.55032 1.55661 1.56781 1.58473 1.61003 1.61132 1.61714 1.66843 1.68191 1.69016 1.69724 1.71951 1.72231 1.73450 1.74154 1.74365 1.75188 1.75864 1.76124 1.77526 1.78900 1.79777 1.80440 1.80768 1.81305 1.82259 1.83890 1.85768 1.88195 1.90224 1.91297 1.94316 1.96839 1.97712 1.99751 2.01647 2.03878 2.05125 2.05607 2.06741 2.08523 2.09499 2.11040 2.11421 2.12471 2.13070 2.13977 2.14905 2.15065 2.17280 2.18141 2.18431 2.19399 2.20127 2.20692 2.21194 2.22143 2.23045 2.24433 2.26248 2.27039 2.27601 2.29125 2.30155 2.30552 2.31114 2.32006 2.32642 2.32985 2.34945 2.35601 2.37266 2.38031 2.38536 2.39355 2.41074 2.41474 2.42069 2.44695 2.45346 2.46217 2.47055 2.47552 2.48253 2.49455 2.50248 2.51022 2.52533 2.54020 2.54406 2.54542 2.55167 2.57202 2.57975 2.59471 2.60000 2.60872 2.63087 2.63505 2.64721 2.65489 2.66280 2.66568 2.67107 2.67844 2.68040 2.69376 2.70134 2.70689 2.71738 2.72539 2.75005 2.76096 2.77680 2.78421 2.81470 2.83009 2.84567 2.86305 2.88240 2.89268 2.90747 2.91363 2.96630 2.96982 2.97520 2.98441 2.99125 3.00304 3.00543 3.01188 3.01775 3.03499 3.04453 3.06306 3.06416 3.07708 3.09084 3.11247 3.11819 3.13616 3.15610 3.17373 3.20759 3.21295 3.22720 3.25010 3.26116 3.28556 3.30646 3.33396 3.34243 3.36454 3.37368 3.41912 3.46395 3.58449 3.63300 3.79719 3.85010 3.91905 4.49874 4.51270 4.53297 4.54898 4.56093 4.56400 4.57437 4.57653 4.60424 4.61200 4.64935 4.65837 4.71603 4.74251 4.75696 4.77664 4.79178 4.84608 4.86369 4.87335 4.91570 4.92311 4.98683 5.01213 5.03930 5.19786 5.21715 5.31776
10.13834
2.7215 -0.5236 -0.4548
2.8085
|XX|YY|ZZ|XY|XZ|YZ|
-145.2321 -160.8792 -166.8489 -2.5965 2.1224 -5.3216
|XX|YY|ZZ|XY|XZ|YZ|
12.4213 -3.2258 -9.1955 -2.5965 2.1224 -5.3216
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
93.0641 -27.7122 1.4621 -24.2492 -21.1079 -13.4143 40.0500 12.4123 13.8920 -4.8371
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-14489.4249 -3252.6604 -1267.7867 -25.5929 64.4568 54.4125 -31.0054 -13.3776 -3.9718 -3057.0437 -2957.7987 -763.3778 -107.5034 -12.6037 -41.0457
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368.22525
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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|
20.5171 27.8844 40.6449 60.1233 63.2241 66.7471 79.8427 108.3638 121.2851 131.4893 153.6564 183.7398 190.7474 208.1415 226.1481 231.5221 244.3470 279.9213 301.4019 347.5786 354.6750 376.9066 386.6286 389.3073 440.5946 453.7152 469.6329 475.5495 491.4722 498.4609 537.7031 553.4677 565.7635 586.9143 590.0936 608.6548 628.7364 666.7853 675.5027 700.8305 709.2550 741.7244 761.3427 789.6397 800.2139 816.1040 827.2815 834.7750 853.0647 857.7631 862.1884 882.5240 886.0971 894.1133 916.6611 923.3331 936.5091 940.9564 968.9947 970.9863 978.0152 994.2790 999.1893 1039.4259 1058.0068 1077.8122 1080.1487 1084.5681 1090.1336 1099.9796 1102.9949 1103.6227 1107.3630 1109.7793 1116.5029 1136.4152 1175.7780 1187.4148 1198.1725 1201.3762 1204.4787 1217.7729 1230.2265 1236.8027 1253.1589 1276.7745 1282.2532 1289.6453 1295.0371 1305.2031 1320.1040 1328.1245 1340.4686 1354.6361 1367.0283 1395.6930 1408.0796 1410.7068 1413.4330 1428.1522 1447.5903 1454.0170 1461.7535 1468.7762 1474.9857 1500.9215 1501.9471 1519.0139 1528.6274 1535.5125 1538.5768 1546.0494 1560.5187 1567.1385 1568.8712 1584.0428 1598.6016 1634.5548 1635.9565 1637.8915 1640.7958 1644.2011 1645.0011 1657.8734 1662.0597 1678.1854 1693.5947 1700.8288 1756.4888 1779.6802 1811.9980 1820.1722 1842.6639 1855.1016 3123.0451 3183.1664 3203.4713 3204.0969 3219.3677 3220.7419 3226.0101 3234.4276 3255.4095 3256.5330 3257.2942 3271.1196 3272.1025 3285.6372 3289.5428 3342.7599 3345.8616 3352.5889 3361.3178 3363.6388 3372.0234 3380.1969 3382.5647 3388.9185 3393.4117 3408.8295 3410.4201 3832.4773
3.6260 4.0864 4.3843 3.8800 4.2887 3.4219 3.6975 3.0399 3.3595 3.4015 3.8011 4.0642 3.5210 3.1939 1.7386 1.0843 2.2558 3.7609 2.7069 3.2757 3.9274 3.5956 4.1928 3.3439 3.4612 3.3211 3.1519 3.1094 4.1174 3.3006 3.7925 4.4311 2.9361 3.1683 3.3455 2.5577 2.9732 5.0008 3.1768 6.4274 2.8185 3.9745 4.0806 2.1470 4.4649 3.9305 1.6652 2.3991 2.0506 1.1407 1.3396 2.4452 2.4353 3.3757 1.8421 1.3143 1.9814 3.3322 2.9149 1.6166 2.4654 2.4002 2.2631 2.4419 2.7119 1.3739 1.3601 1.5287 1.3257 2.9170 1.8461 1.7010 2.2263 2.1077 1.3337 2.5519 2.8116 1.9019 1.7090 2.3025 2.6072 1.7677 2.0189 1.1309 2.3780 1.4941 2.0719 2.3548 1.2247 1.2559 1.3783 1.9715 1.7276 1.8704 2.2659 1.7218 1.6175 1.6638 1.4421 1.6374 1.2610 1.7632 1.4276 1.7736 2.3355 1.6226 1.9846 1.4911 1.7718 1.5589 1.3552 1.8992 1.7378 1.3159 1.2848 1.9901 2.4043 1.0507 1.0455 2.1716 1.0510 1.1077 1.0559 1.7532 1.0983 1.1183 2.3750 2.3520 5.7690 7.1315 5.0705 5.2941 5.7404 6.1606 1.0837 1.0854 1.0386 1.0383 1.0625 1.0669 1.0866 1.0658 1.1031 1.1029 1.1030 1.0975 1.0989 1.1038 1.1045 1.0905 1.0876 1.0871 1.0864 1.0910 1.0965 1.0958 1.0895 1.1052 1.0962 1.0918 1.0926 1.0754
0.0009 0.0019 0.0043 0.0083 0.0101 0.0090 0.0139 0.0210 0.0291 0.0347 0.0529 0.0808 0.0755 0.0815 0.0524 0.0342 0.0794 0.1736 0.1449 0.2332 0.2911 0.3009 0.3693 0.2986 0.3959 0.4028 0.4096 0.4143 0.5860 0.4832 0.6460 0.7997 0.5537 0.6430 0.6864 0.5583 0.6925 1.3100 0.8541 1.8600 0.8353 1.2883 1.3936 0.7888 1.6845 1.5424 0.6715 0.9850 0.8792 0.4945 0.5867 1.1221 1.1266 1.5900 0.9119 0.6602 1.0239 1.7383 1.6126 0.8980 1.3894 1.3980 1.3312 1.5544 1.7886 0.9403 0.9349 1.0594 0.9282 2.0795 1.3233 1.2206 1.6084 1.5294 0.9796 1.9417 2.2901 1.5800 1.4455 1.9580 2.2286 1.5445 1.8002 1.0193 2.2003 1.4351 2.0071 2.3075 1.2102 1.2606 1.4151 2.0489 1.8290 2.0222 2.4948 1.9761 1.8895 1.9509 1.6974 1.9677 1.5569 2.1963 1.7972 2.2543 2.9937 2.1537 2.6377 2.0271 2.4393 2.1656 1.8902 2.6746 2.4934 1.9040 1.8632 2.9421 3.6201 1.6540 1.6486 3.4325 1.6671 1.7644 1.6835 2.8392 1.7876 1.8556 4.0135 4.0088 10.4868 13.3082 9.8088 10.3340 11.4838 12.4913 6.2278 6.4800 6.2797 6.2805 6.4881 6.5205 6.6624 6.5693 6.8880 6.8910 6.8954 6.9194 6.9320 7.0206 7.0419 7.1797 7.1738 7.1989 7.2319 7.2725 7.3455 7.3765 7.3447 7.4784 7.4371 7.4745 7.4873 9.3066
0.0831 0.4633 0.0099 0.0666 1.2971 0.1071 0.3717 0.7070 0.0339 0.0897 0.3436 0.3349 0.8120 0.0766 0.4050 0.0546 0.3300 2.0158 0.4842 1.1248 3.1711 0.6689 2.9044 0.6075 5.4733 4.1351 6.7902 3.3409 0.9212 2.1966 3.0073 4.4795 7.7434 0.5817 1.1208 31.5401 9.4991 17.1460 14.6468 2.5320 14.7698 19.4692 8.1008 30.7038 25.4857 14.1657 13.2932 14.3060 28.5099 1.4107 8.1686 30.2478 45.2061 8.6206 37.9121 1.0197 24.7919 16.1546 3.4441 6.4462 3.3854 1.8256 1.4733 4.6127 0.3210 0.5982 0.9633 3.1160 0.6279 14.3618 10.6065 5.8087 1.6792 4.6266 0.2462 3.9145 0.0097 13.7985 10.6578 15.2644 1.5404 4.8490 38.3809 0.8917 11.5657 9.2294 161.1558 17.7893 5.0071 0.7076 15.4772 27.3714 18.5318 2.0934 13.9940 7.3915 185.3692 10.6071 18.5418 4.3363 1.1155 2.7314 3.3497 23.6357 46.6225 38.4705 13.1924 26.4660 91.4756 75.7131 70.8642 9.9873 87.0480 37.0969 27.8432 2.2521 3.8723 2.0653 0.7407 1.5557 2.1485 0.5750 12.8322 121.8773 8.4943 4.3939 284.1183 99.7292 14.0895 32.1409 1.9658 160.6643 2.6059 4.6755 45.8855 37.7242 16.7115 48.9254 36.7613 33.8987 28.4666 46.5481 55.7717 9.1523 14.4452 104.8383 10.6234 11.9124 130.2182 21.7163 10.6072 0.3930 11.2562 5.2490 37.6051 58.4105 15.4395 47.5641 21.7368 28.1415 13.9903 7.1400
3.6475 1.7182 5.5328 4.3607 1.8242 3.5372 2.1413 1.5691 2.9006 2.9446 0.4615 0.8149 1.6513 1.3488 0.7544 0.1412 1.8856 1.8489 0.7552 1.2208 2.5268 4.1160 2.4282 1.3700 1.0229 0.7805 1.9228 1.5235 1.4215 7.3670 2.0110 2.6307 1.1131 1.7275 2.0799 2.8986 1.2989 1.3667 1.5898 6.8087 4.2510 1.8373 13.6029 15.1157 4.8403 7.6819 3.6587 4.4863 4.1759 2.2619 1.4822 3.6133 5.8636 17.4190 2.1284 2.0218 4.1280 15.5703 2.2555 2.3861 8.5083 2.5324 5.6494 5.6206 9.5748 1.0231 3.7796 1.7236 0.6786 11.0130 6.6004 12.9030 14.6290 6.6116 1.4521 1.6810 10.6066 0.1718 5.8287 4.8937 7.6378 2.4062 0.5854 17.5196 0.4955 8.9888 33.7954 3.6615 10.5347 7.0956 22.4153 12.2661 2.4163 1.9242 2.3258 6.3510 7.3559 4.9930 14.0007 5.2941 11.2478 11.9011 3.8796 79.3844 193.2425 6.6803 64.7445 26.5033 78.7521 13.2992 15.2414 10.8818 58.3307 2.9166 1.5403 18.2587 2.4953 13.2171 35.2611 37.5291 13.7839 10.7571 25.5118 21.5825 3.3463 15.1794 26.6414 2.0022 2.0001 109.3127 24.3802 237.4708 5.7090 30.3717 44.2194 87.1202 182.7756 32.1739 51.2832 44.0297 112.0593 218.1504 79.7457 68.8028 141.6019 66.7734 62.9279 23.4165 7.0197 58.7143 47.7538 37.8674 83.5105 114.9040 159.4000 195.7317 53.3725 218.1799 191.7049 52.6534 142.0380 51.2303
0.7491 0.7496 0.7500 0.7311 0.7338 0.7500 0.7459 0.7403 0.6443 0.7439 0.6877 0.7371 0.1533 0.3614 0.4075 0.3751 0.1933 0.6050 0.7152 0.7483 0.4120 0.4685 0.1074 0.7047 0.6442 0.7434 0.7465 0.7494 0.3225 0.5431 0.4569 0.4453 0.7499 0.6919 0.5037 0.4605 0.7173 0.6230 0.7005 0.5514 0.1234 0.2895 0.0308 0.3670 0.5603 0.3927 0.7192 0.5848 0.6105 0.7321 0.7418 0.1200 0.7491 0.0624 0.7314 0.4026 0.3834 0.1371 0.4039 0.4585 0.6830 0.6469 0.7472 0.4099 0.0985 0.7063 0.2436 0.1597 0.7028 0.1441 0.4627 0.4671 0.1093 0.2962 0.7281 0.2423 0.7326 0.7388 0.3145 0.7439 0.6841 0.7471 0.7457 0.5313 0.5606 0.5817 0.2096 0.3075 0.4333 0.3509 0.1840 0.3234 0.5145 0.4706 0.1984 0.3575 0.1169 0.6418 0.7282 0.7086 0.6267 0.6365 0.5138 0.1919 0.1881 0.7046 0.1561 0.2213 0.1928 0.2862 0.6412 0.1793 0.3874 0.6739 0.7489 0.4688 0.3142 0.7459 0.6755 0.3000 0.7500 0.6366 0.7081 0.6753 0.7500 0.6846 0.3303 0.4734 0.7457 0.4879 0.4879 0.4157 0.6054 0.1789 0.2212 0.3598 0.0379 0.6734 0.2666 0.7496 0.2430 0.0794 0.4508 0.7027 0.7499 0.7364 0.5951 0.7495 0.5304 0.3654 0.6205 0.7388 0.6776 0.7487 0.3961 0.2137 0.5142 0.1602 0.1097 0.4124 0.1128 0.1462
0.8566 0.8569 0.8571 0.8447 0.8465 0.8571 0.8544 0.8508 0.7836 0.8531 0.8150 0.8486 0.2659 0.5309 0.5791 0.5455 0.3240 0.7539 0.8340 0.8560 0.5836 0.6381 0.1940 0.8267 0.7836 0.8528 0.8549 0.8568 0.4878 0.7039 0.6272 0.6162 0.8571 0.8179 0.6699 0.6306 0.8354 0.7677 0.8239 0.7108 0.2198 0.4490 0.0598 0.5369 0.7182 0.5639 0.8366 0.7380 0.7582 0.8454 0.8518 0.2143 0.8566 0.1175 0.8449 0.5740 0.5543 0.2412 0.5754 0.6287 0.8117 0.7856 0.8553 0.5814 0.1793 0.8279 0.3918 0.2754 0.8254 0.2519 0.6327 0.6367 0.1971 0.4570 0.8427 0.3900 0.8457 0.8498 0.4785 0.8532 0.8124 0.8552 0.8543 0.6940 0.7184 0.7356 0.3466 0.4703 0.6047 0.5195 0.3109 0.4888 0.6794 0.6400 0.3311 0.5267 0.2094 0.7818 0.8427 0.8295 0.7705 0.7779 0.6788 0.3220 0.3166 0.8267 0.2701 0.3624 0.3232 0.4450 0.7814 0.3041 0.5585 0.8052 0.8564 0.6384 0.4782 0.8545 0.8063 0.4616 0.8571 0.7780 0.8291 0.8062 0.8571 0.8128 0.4966 0.6426 0.8543 0.6559 0.6558 0.5873 0.7542 0.3035 0.3623 0.5292 0.0731 0.8048 0.4209 0.8569 0.3910 0.1471 0.6215 0.8254 0.8571 0.8482 0.7461 0.8568 0.6931 0.5352 0.7658 0.8498 0.8078 0.8563 0.5675 0.3522 0.6792 0.2761 0.1976 0.5840 0.2027 0.2551
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 6 7 6 6 6 6 6 6 6 6 6 1 6 1 6 6 6 6 1 6 6 6 6 6 6 6 6 6 6 7 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 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783
5395.9896 21827.4130 24594.2493
0.99998 -0.00614 0.00072 0.00614 0.99997 -0.00423 -0.00070 0.00423 0.99999
1
0.01605 0.00397 0.00352
0.33446 0.08268 0.07338
29.52 40.12 58.48 86.50 90.97 96.03 114.88 155.91 174.50 189.18 221.08 264.36 274.44 299.47 325.38 333.11 351.56 402.74 433.65 500.09 510.30 542.28 556.27 560.13 633.92 652.79 675.70 684.21 707.12 717.17 773.63 796.32 814.01 844.44 849.01 875.72 904.61 959.36 971.90 1008.34 1020.46 1067.18 1095.40 1136.12 1151.33 1174.19 1190.27 1201.06 1227.37 1234.13 1240.50 1269.76 1274.90 1286.43 1318.87 1328.47 1347.43 1353.83 1394.17 1397.03 1407.15 1430.55 1437.61 1495.50 1522.24 1550.73 1554.09 1560.45 1568.46 1582.63 1586.96 1587.87 1593.25 1596.72 1606.40 1635.05 1691.68 1708.43 1723.90 1728.51 1732.98 1752.10 1770.02 1779.48 1803.02 1836.99 1844.88 1855.51 1863.27 1877.90 1899.34 1910.87 1928.64 1949.02 1966.85 2008.09 2025.91 2029.69 2033.61 2054.79 2082.76 2092.01 2103.14 2113.24 2122.18 2159.49 2160.97 2185.52 2199.35 2209.26 2213.67 2224.42 2245.24 2254.76 2257.26 2279.08 2300.03 2351.76 2353.78 2356.56 2360.74 2365.64 2366.79 2385.31 2391.33 2414.53 2436.71 2447.11 2527.20 2560.56 2607.06 2618.82 2651.18 2669.08 4493.37 4579.87 4609.08 4609.98 4631.95 4633.93 4641.51 4653.62 4683.81 4685.42 4686.52 4706.41 4707.83 4727.30 4732.92 4809.49 4813.95 4823.63 4836.19 4839.53 4851.59 4863.35 4866.76 4875.90 4882.36 4904.55 4906.83 5514.08
0.516693
0.539074
0.540018
0.463352
-1109.250127
-1109.227746
-1109.226802
-1109.303468
2.571390D-04
MUNgauss
RevisionA2.0
retrievium
30-Jul-2020
DUDE CCN(CC)c1ccc(cc1)[C@@H]2[C@@H]3CC=C[C@@H]3c4ccc5ccccc5c4N2 C14461354
RHF
6-31G(d)
(6D,10F)
C1
368.225249
|X|Y|Z|
107.040297 48.948280 30.388298
54.199720
23
|36.858105|
|12.453595|36.858105|
|7.617330|13.139061|53.358707|
|5.724762|7.732115|17.883619|36.858105|
|4.218917|5.720094|10.370327|12.453870|36.858105|
|5.711141|7.689583|18.725619|7.690162|5.700150|36.858105|
|4.117135|5.059501|10.652070|6.583507|5.483147|13.587407|36.858105|
|3.365251|3.888930|7.014466|4.458446|3.984919|7.856570|13.790302|36.858105|
|3.304886|3.699690|6.122642|3.699686|3.298174|6.683566|7.851402|13.726049|36.858105|
|3.990312|4.455692|7.006440|3.885566|3.357722|7.841919|6.929974|8.067640|13.723315|36.858105|
|5.491037|6.581655|10.649763|5.060044|4.112100|13.595618|7.994949|6.948229|7.861137|13.774886|36.858105|
|2.649159|2.868847|4.507768|2.875987|2.649338|4.361781|5.001967|7.557286|12.551562|7.451942|4.972566|36.858105|
|2.421048|2.655434|4.212244|2.776448|2.630176|3.970249|4.797035|7.311597|8.994986|5.650743|4.219708|17.433265|0.500000|
|2.476527|2.573174|3.986813|2.608084|2.360112|3.690086|4.143305|5.651820|7.462528|5.568974|4.111300|12.456252|0.250628|36.858105|
|2.475170|2.569737|4.070279|2.729782|2.456464|3.743586|4.402240|6.045071|6.847573|4.989549|3.938241|8.966329|0.223444|17.554261|0.500000|
|2.640161|2.639113|3.969453|2.552986|2.253912|3.599582|3.747490|4.618105|6.053023|5.547439|4.202078|7.278624|0.151002|12.335977|0.247388|36.858105|
|2.217835|2.193066|3.237244|2.142081|1.924141|2.807547|2.926215|3.471701|4.173953|3.872223|3.157281|5.099208|0.119268|8.001376|0.184940|12.628900|36.858105|
|1.993982|2.007852|2.979223|1.998569|1.832026|2.573300|2.747536|3.316451|3.907526|3.468174|2.833119|5.133674|0.127769|7.994212|0.184754|8.112967|14.456696|36.858105|
|2.070140|2.140240|3.235067|2.163184|2.006031|2.861918|3.157680|4.030188|4.862279|3.980491|3.133732|7.486485|0.193072|12.299800|0.246919|7.736257|8.080856|12.544860|36.858105|
|1.940022|2.016384|3.072419|2.096662|1.965927|2.685364|3.033293|3.852207|4.326811|3.484888|2.842602|6.223626|0.183811|8.731598|0.229860|5.725802|6.036377|8.818809|17.507335|0.500000|
|1.963286|2.051948|3.047182|2.021771|1.908183|2.672358|2.883493|3.605289|4.435804|3.791942|2.977317|6.787659|0.179948|7.424606|0.155335|5.658950|5.697371|7.560659|12.513486|0.248285|36.858105|
|1.715593|1.782563|2.613606|1.760257|1.679649|2.230890|2.385520|2.867415|3.342225|2.966704|2.442257|4.535223|0.126509|4.909215|0.114740|4.161639|4.555722|6.120298|7.522682|0.190058|13.412035|36.858105|
|1.616340|1.685673|2.440124|1.642736|1.583887|2.057427|2.168342|2.548884|2.944972|2.694806|2.256782|3.789606|0.105983|3.816045|0.091175|3.384304|3.584083|4.372683|5.021441|0.129699|7.849458|14.088327|36.858105|
|1.698020|1.787161|2.567160|1.707998|1.654542|2.170861|2.257451|2.640906|3.107174|2.905820|2.417727|3.929274|0.108092|3.674361|0.086698|3.300352|3.302191|3.773147|4.395753|0.110334|6.770553|7.941650|13.409101|36.858105|
|1.568919|1.651389|2.341381|1.565552|1.530700|1.944703|1.997748|2.275868|2.614301|2.507721|2.150445|3.119148|0.086236|2.903496|0.070626|2.686696|2.685089|2.970770|3.312295|0.085442|4.501966|5.149016|7.700545|13.434436|36.858105|
|1.606580|1.701793|2.387219|1.586262|1.559645|1.971403|1.996638|2.241585|2.573359|2.529002|2.193542|2.961030|0.081110|2.676486|0.065479|2.512285|2.443521|2.616068|2.904386|0.074669|3.765019|3.954519|5.124113|7.875303|14.017218|36.858105|
|1.804345|1.930800|2.701307|1.767196|1.734755|2.253983|2.258024|2.539933|2.979774|2.984251|2.556160|3.382353|0.090896|2.928565|0.070784|2.752134|2.580481|2.700810|3.049016|0.077001|3.922797|3.795275|4.521237|6.820580|7.949529|13.498575|36.858105|
|2.004752|2.154474|3.057954|1.975272|1.918102|2.619879|2.643685|3.062394|3.752514|3.710699|3.031978|4.447158|0.116510|3.683995|0.086180|3.389602|3.083381|3.227728|3.784243|0.092768|5.088339|4.531533|5.107744|7.848509|6.868927|7.920904|13.998016|36.858105|
|1.935361|2.057339|2.970549|1.940926|1.869358|2.567074|2.659794|3.175024|3.916548|3.662528|2.929933|5.122955|0.135630|4.422155|0.100333|3.901166|3.656887|4.034016|4.949960|0.118437|7.830967|6.840588|7.796945|13.524078|7.809883|6.776669|7.858032|13.409271|36.858105|
|2.113951|2.242895|3.310388|2.152066|2.040282|2.942256|3.118507|3.910863|5.092428|4.461029|3.379602|7.845150|0.195238|6.631797|0.137897|5.321809|4.757984|5.367676|7.532598|0.163873|13.927262|7.918502|6.781770|7.755017|5.076449|4.481896|5.077914|7.590854|13.232132|36.858105|
|2.491303|2.685465|4.025791|2.542046|2.378254|3.741121|3.952689|5.183475|7.790241|6.594914|4.488681|13.087744|0.253013|7.822086|0.157788|6.170836|4.741344|4.831011|6.570822|0.145269|7.901171|5.144923|4.523718|5.108920|3.898277|3.737935|4.486364|6.600756|7.780855|13.581247|53.358707|
|17.532702|8.801030|7.566290|4.499700|3.620468|4.461405|3.393896|2.880745|2.883078|3.463004|4.505533|2.381284|0.060687|2.232963|0.061405|2.390023|2.044876|1.846501|1.903333|0.049524|1.827831|1.614137|1.534810|1.618708|1.510351|1.556359|1.745697|1.916414|1.833387|1.972041|3.119405|0.500000|
|17.551021|8.788295|9.335380|6.061153|4.296825|5.062025|3.904596|3.173718|3.030732|3.494048|4.566566|2.466945|0.063392|2.348514|0.066312|2.491030|2.121185|1.912680|1.974815|0.051919|1.852711|1.629219|1.529096|1.590578|1.469583|1.494740|1.660991|1.837743|1.794501|1.965525|3.111847|0.301244|0.500000|
|17.575760|8.761820|9.292333|4.999289|3.723506|5.983615|4.282464|3.606531|3.663117|4.588083|6.351605|2.913191|0.072386|2.757226|0.075992|3.026020|2.498310|2.204314|2.268959|0.058369|2.133846|1.846964|1.727832|1.811936|1.660098|1.692035|1.904420|2.138463|2.078274|2.296815|3.720345|0.300826|0.302112|0.500000|
|8.882638|17.563461|12.604014|7.585132|6.319034|5.781474|4.299356|3.365419|3.150482|3.626371|4.900007|2.523554|0.066158|2.274628|0.063425|2.305147|1.955955|1.812330|1.930325|0.051028|1.861990|1.638153|1.559485|1.651328|1.540082|1.591341|1.793406|1.973758|1.880112|2.024210|3.237059|0.213616|0.212272|0.173188|0.500000|
|8.822062|17.594958|12.460336|5.760750|4.846023|7.226836|4.796096|3.875411|3.856148|4.858302|7.261820|2.992487|0.076284|2.625345|0.071350|2.691848|2.227483|2.044844|2.192380|0.056883|2.139807|1.853926|1.767137|1.898508|1.760368|1.833368|2.108834|2.356480|2.208315|2.383113|3.922534|0.213195|0.172892|0.208499|0.306393|0.500000|
|4.852413|5.762858|12.459106|17.594573|8.821896|7.237693|7.274613|4.866136|3.860760|3.875207|4.800879|3.010482|0.081283|2.781620|0.082877|2.698538|2.261239|2.109600|2.285407|0.062038|2.095159|1.818112|1.678795|1.726657|1.570331|1.575295|1.742501|1.957828|1.955103|2.197475|3.521151|0.107325|0.146470|0.126155|0.149942|0.128062|0.500000|
|6.326879|7.588041|12.600671|17.563228|8.883501|5.785659|4.902972|3.630038|3.152551|3.364906|4.301690|2.530150|0.067509|2.346705|0.067961|2.344657|1.998716|1.855870|1.975020|0.053124|1.848539|1.625931|1.523135|1.579392|1.457005|1.477443|1.636546|1.811888|1.778641|1.955117|3.096664|0.138738|0.207853|0.143771|0.227333|0.149953|0.306397|0.500000|
|3.621363|4.497477|7.566862|8.800416|17.532447|4.456358|4.501470|3.459245|2.878768|2.875858|3.391361|2.384673|0.066418|2.166825|0.063225|2.067842|1.793596|1.716599|1.867523|0.051317|1.768913|1.572663|1.482936|1.536939|1.426436|1.446862|1.592612|1.747835|1.716335|1.867572|2.912648|0.088232|0.106101|0.089657|0.138613|0.107225|0.213165|0.213634|0.500000|
|4.294628|6.053734|9.338529|8.788792|17.551298|5.051389|4.559883|3.489110|3.023566|3.165936|3.898358|2.461925|0.067478|2.185827|0.062222|2.108589|1.811432|1.724709|1.879026|0.050870|1.812619|1.605371|1.528392|1.608866|1.501876|1.543854|1.723350|1.888516|1.816042|1.954139|3.086365|0.106019|0.118361|0.102163|0.207457|0.146212|0.172894|0.212282|0.301236|0.500000|
|3.722991|4.994962|9.294655|8.761757|17.574651|5.965950|6.334096|4.575123|3.650426|3.594906|4.274447|2.910611|0.081674|2.530862|0.073227|2.358224|2.002078|1.925613|2.145686|0.058683|2.049748|1.794649|1.690982|1.771528|1.632517|1.662631|1.855988|2.064459|2.013009|2.204561|3.521590|0.089624|0.102197|0.095003|0.143616|0.125963|0.208494|0.173193|0.300809|0.302132|0.500000|
|3.775995|4.616000|9.640396|7.402260|6.529649|8.836167|17.775663|9.028225|5.642852|4.987477|5.653595|4.113779|0.114862|3.557868|0.107560|3.206226|2.607087|2.483694|2.828339|0.077352|2.581594|2.184352|1.994581|2.057852|1.839176|1.834316|2.046814|2.352931|2.374697|2.737319|4.525280|0.087400|0.103518|0.105155|0.115397|0.117336|0.251554|0.146976|0.152199|0.139096|0.219947|0.500000|
|2.874727|3.262491|5.702329|3.907652|3.650638|5.627443|9.008363|17.681555|8.920782|5.693189|4.988540|7.029369|0.221974|5.564805|0.176980|4.259751|3.362356|3.332608|4.156345|0.115995|3.651111|2.937328|2.584847|2.628101|2.257088|2.193906|2.441188|2.914158|3.093449|3.814966|6.475075|0.069552|0.076919|0.084299|0.081088|0.089522|0.121100|0.090044|0.091254|0.088269|0.117746|0.221009|0.500000|
|3.651916|3.905734|5.697983|3.260736|2.871162|5.622619|4.982969|5.697741|8.928978|17.731900|8.996250|6.880900|0.141808|5.433448|0.127426|5.868205|4.118666|3.630616|4.062928|0.095751|4.024949|3.138387|2.879592|3.161299|2.718769|2.759583|3.310736|4.196364|4.072324|4.905860|9.969747|0.091287|0.088301|0.117855|0.089992|0.120991|0.089513|0.081073|0.069485|0.076812|0.084154|0.108130|0.124577|0.500000|
|6.529295|7.408560|9.642914|4.617161|3.775567|8.843860|5.654197|4.996569|5.647934|9.031675|17.774275|4.083629|0.097336|3.527190|0.092861|3.762542|2.924501|2.604232|2.800144|0.070372|2.705134|2.263767|2.121147|2.285789|2.064443|2.128331|2.483825|2.891648|2.741312|3.068433|5.346436|0.152238|0.139056|0.219756|0.147091|0.252046|0.117379|0.115438|0.087397|0.103503|0.105124|0.123563|0.108217|0.220753|0.500000|
|2.761064|2.758549|4.050674|2.542537|2.249498|3.677179|3.657598|4.393603|6.081404|6.260745|4.556079|6.985356|0.140645|8.675354|0.175651|17.543277|8.889025|6.405323|6.301399|0.131546|5.492790|4.065633|3.442652|3.498788|2.860172|2.719488|3.047579|3.820033|4.281320|5.726001|9.497375|0.070095|0.070900|0.088768|0.066414|0.079866|0.073070|0.065052|0.056799|0.059239|0.065208|0.085719|0.108720|0.207940|0.116436|0.500000|
|2.920558|2.860722|4.348759|2.794497|2.402477|3.942447|4.061022|4.817046|5.933413|5.643571|4.528205|6.055285|0.132043|8.689408|0.226779|17.557219|8.749311|5.985612|5.678940|0.130545|4.335908|3.388337|2.843263|2.792005|2.342438|2.223873|2.435949|2.929720|3.245481|4.180490|6.719736|0.072289|0.077273|0.094649|0.068700|0.079485|0.083187|0.071555|0.061243|0.061896|0.069017|0.096254|0.120859|0.156378|0.112119|0.303050|0.500000|
|2.151014|2.087226|3.032911|2.016928|1.805110|2.571831|2.626630|3.004384|3.511401|3.397491|2.880529|4.021651|0.096415|5.583934|0.139248|8.361200|17.708153|8.962355|5.611648|0.127911|4.436531|3.824422|3.148908|2.918402|2.445451|2.244834|2.351583|2.739782|3.156968|3.862934|5.237981|0.055543|0.057430|0.067496|0.051900|0.058651|0.058941|0.052960|0.046972|0.047436|0.051616|0.065714|0.080393|0.100993|0.075883|0.194514|0.201017|0.500000|
|1.797559|1.804189|2.652916|1.800182|1.664913|2.247845|2.388594|2.815679|3.215334|2.905832|2.443589|4.056295|0.105423|5.581085|0.139108|5.626731|8.953730|17.713827|8.339762|0.202118|6.329177|6.120497|4.415897|3.633942|2.912427|2.524592|2.537263|2.945331|3.665824|4.535966|5.368530|0.046624|0.048143|0.054724|0.045678|0.050964|0.052636|0.046780|0.043655|0.043720|0.048453|0.060957|0.079394|0.084387|0.063218|0.133843|0.126961|0.207194|0.500000|
|1.625527|1.676754|2.462276|1.677241|1.598235|2.081849|2.236949|2.660943|3.015988|2.675573|2.245663|3.958758|0.111740|4.524157|0.110967|3.901807|4.518523|6.396596|7.082038|0.198508|8.859029|17.693691|9.055227|5.639577|4.164927|3.298050|3.137684|3.607681|4.933444|5.657483|5.690053|0.042474|0.043234|0.048534|0.042968|0.048001|0.048434|0.043235|0.041879|0.042290|0.047235|0.057568|0.076666|0.077494|0.057926|0.102217|0.090126|0.107273|0.199017|0.500000|
|1.482012|1.539207|2.216915|1.505746|1.458016|1.844690|1.938795|2.241083|2.531074|2.339390|2.001863|3.139110|0.088490|3.198980|0.078819|2.900792|3.124828|3.763062|4.097821|0.109993|5.594289|9.000252|17.713082|8.814830|7.063629|4.702533|3.939988|4.154225|5.580910|4.904314|4.905021|0.039270|0.039129|0.043792|0.039819|0.044653|0.042729|0.039002|0.038151|0.039170|0.043071|0.050078|0.063419|0.068908|0.052653|0.081313|0.069277|0.078387|0.109882|0.217153|0.500000|
|1.445554|1.513301|2.142848|1.446204|1.416672|1.762954|1.815107|2.050421|2.313826|2.215153|1.927344|2.728830|0.076102|2.606302|0.064489|2.428029|2.478703|2.761755|3.007301|0.079183|3.930695|4.730566|7.102547|8.858799|17.704561|8.997419|5.638398|4.948934|5.594682|4.137551|4.446094|0.038743|0.037837|0.042362|0.039405|0.044517|0.040395|0.037562|0.036907|0.038598|0.041823|0.046852|0.056937|0.066025|0.051534|0.070733|0.059380|0.063491|0.077053|0.112116|0.215437|0.500000|
|1.499739|1.584995|2.207335|1.476087|1.458834|1.799354|1.813866|2.006049|2.263527|2.241965|1.984199|2.543792|0.069986|2.325276|0.057795|2.206226|2.158755|2.293074|2.500896|0.065128|3.117591|3.298641|4.151113|5.608389|8.996573|17.714697|8.827446|5.647951|4.901655|3.576940|4.219202|0.040604|0.038856|0.043622|0.041468|0.047365|0.040598|0.038393|0.037748|0.040305|0.043029|0.046671|0.054626|0.067407|0.053909|0.065918|0.055037|0.055819|0.062082|0.079166|0.111589|0.216213|0.500000|
|1.815150|1.950974|2.694147|1.758247|1.736334|2.221059|2.192773|2.415940|2.797078|2.868383|2.517644|3.045793|0.081667|2.630112|0.064507|2.508193|2.330984|2.395646|2.666838|0.067877|3.276850|3.138294|3.602145|4.924735|5.660550|8.831603|17.715297|9.011355|5.605725|4.122307|5.312619|0.049173|0.046200|0.052859|0.050609|0.059724|0.047710|0.045378|0.044183|0.048377|0.051448|0.055371|0.063966|0.088128|0.068931|0.077321|0.062827|0.059698|0.062528|0.074225|0.089796|0.124155|0.213454|0.500000|
|2.238570|2.434274|3.443790|2.181411|2.110167|2.988820|2.961477|3.415843|4.300907|4.426214|3.556806|4.848205|0.122842|3.820466|0.089317|3.557671|3.099684|3.141551|3.680861|0.089663|4.638178|3.924330|4.137171|5.594189|4.953280|5.652578|9.082894|17.745936|8.782447|6.920561|10.083679|0.059301|0.056310|0.066504|0.061381|0.075171|0.059539|0.055260|0.052794|0.057934|0.063221|0.071979|0.087774|0.142520|0.094361|0.114001|0.086537|0.076522|0.078160|0.089469|0.095620|0.107514|0.124610|0.219571|0.500000|
|2.536344|2.800435|4.175169|2.613956|2.488271|3.874080|4.038924|5.149537|7.399145|6.644874|4.658060|9.406969|0.218363|5.755200|0.128505|4.795329|3.815059|3.859746|4.972023|0.118317|5.934593|4.353642|4.085651|4.853492|3.899927|3.922982|4.973976|7.542966|7.466756|9.514933|26.019262|0.065106|0.064076|0.076253|0.069187|0.085022|0.072720|0.064585|0.061636|0.066539|0.075959|0.094268|0.129318|0.200752|0.113551|0.150100|0.114175|0.089637|0.091149|0.099805|0.092547|0.089754|0.090430|0.122685|0.267865|0.500000|
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