Version2.1
2021-01-09T13:02:14Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
25-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1cc(ccc1CN2C(=O)CCC2=O)C(=O)OCc3cc(=O)oc4c3cc5c(c4)CCC5 C17596893
RHF
6-31G(d)
(6D,7F)
c1cc(ccc1CN2C(=O)CCC2=O)C(=O)OCc3cc(=O)oc4c3cc5c(c4)CCC5
C01[X(C25H21N1O6)]
153
C1
522
O=C1CCC(=O)N1Cc1ccc(cc1)C(=O)OCc1cc(=O)oc2c1cc1CCCc1c2
O=C1CCC(=O)N1Cc1ccc(cc1)C(=O)OCc1cc(=O)oc2c1cc1CCCc1c2
O=C1CCC(=O)N1Cc2ccc(cc2)C(=O)OCC3=CC(=O)Oc4cc5CCCc5cc34
InChIKey=FSIKCEPRQPGEIY-UHFFFAOYSA-N
InChI=1S/C25H21NO6/c27-22-8-9-23(28)26(22)13-15-4-6-16(7-5-15)25(30)31-14-19-12-24(29)32-21-11-18-3-1-2-17(18)10-20(19)21/h4-7,10-12H,1-3,8-9,13-14H2
InChI=1/C25H21NO6/c27-22-8-9-23(28)26(22)13-15-4-6-16(7-5-15)25(30)31-14-19-12-24(29)32-21-11-18-3-1-2-17(18)10-20(19)21/h4-7,10-12H,1-3,8-9,13-14H2
c1cc(ccc1CN2C(=O)CCC2=O)C(=O)OCc3cc(=O)oc4c3cc5c(c4)CCC5
C01[X(C25H21N1O6)]
153
C01
522
O=C1CCC(=O)N1Cc1ccc(cc1)C(=O)OCc1cc(=O)oc2c1cc1CCCc1c2
O=C1C=C(COC(=O)[C]2[CH][CH][C]([CH][CH]2)CN2C(=O)CCC2=O)[C]2[C]([CH][C]3[C]([CH]2)CCC3)O1
O=C1O[C]2[CH][C]3CCC[C]3[CH][C]2C(=C1)COC(=O)[C]4[CH][CH][C]([CH][CH]4)CN5C(=O)CCC5=O
InChIKey=FSIKCEPRQPGEIY-UHFFFAOYSA-N
InChI=1S/C25H21NO6/c27-22-8-9-23(28)26(22)13-15-4-6-16(7-5-15)25(30)31-14-19-12-24(29)32-21-11-18-3-1-2-17(18)10-20(19)21/h4-7,10-12H,1-3,8-9,13-14H2
InChI=1/C25H21NO6/c27-22-8-9-23(28)26(22)13-15-4-6-16(7-5-15)25(30)31-14-19-12-24(29)32-21-11-18-3-1-2-17(18)10-20(19)21/h4-7,10-12H,1-3,8-9,13-14H2
2873.1117212110
-1462.6701474
1-A
25994.1801
113
409
522
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.07635 0.08819 0.13296 0.13443 0.15215 0.15900 0.18282 0.21667 0.22932 0.23212 0.23367 0.23694 0.25853 0.26493 0.27201 0.27447 0.27670 0.27780 0.28720 0.29495 0.29635 0.30051 0.30937 0.31695 0.31907 0.33283 0.33606 0.34146 0.34388 0.35311 0.35852 0.36212 0.36330 0.37016 0.37288 0.37547 0.38763 0.39691 0.40851 0.41346 0.41839 0.43482 0.43869 0.44304 0.44810 0.46280 0.47639 0.48598 0.48839 0.49529 0.49873 0.50409 0.51503 0.52838 0.53575 0.53835 0.55231 0.56083 0.58574 0.58738 0.60935 0.64400 0.65861 0.67002 0.67337 0.70056 0.70303 0.70566 0.70900 0.71242 0.71539 0.71937 0.72191 0.72471 0.73648 0.73854 0.74015 0.74756 0.75790 0.76138 0.76784 0.77220 0.77967 0.78134 0.78994 0.79040 0.80131 0.80377 0.80749 0.81015 0.81599 0.82070 0.82493 0.82946 0.83831 0.84121 0.84729 0.85199 0.85482 0.85778 0.87192 0.89208 0.89824 0.90605 0.91011 0.91527 0.91843 0.93192 0.94228 0.94738 0.95220 0.95692 0.96700 0.97140 0.97559 0.97789 0.98186 0.98741 0.99324 0.99966 1.00950 1.01686 1.01929 1.02895 1.04531 1.04865 1.06419 1.06691 1.06873 1.07213 1.07808 1.08389 1.09613 1.10036 1.10205 1.10629 1.10760 1.12253 1.12781 1.12849 1.13747 1.14058 1.14420 1.14702 1.14806 1.15242 1.15818 1.16317 1.16906 1.17105 1.18031 1.18764 1.19518 1.20079 1.20452 1.21030 1.21627 1.22562 1.22849 1.23058 1.24394 1.25666 1.26699 1.27327 1.28326 1.29545 1.31017 1.31601 1.33245 1.33559 1.33853 1.34459 1.34784 1.35643 1.36430 1.37140 1.37609 1.38745 1.40004 1.40987 1.41649 1.42322 1.44214 1.44958 1.45629 1.46371 1.46601 1.48103 1.49267 1.49988 1.50141 1.52652 1.53297 1.54509 1.55412 1.55575 1.56457 1.59754 1.60811 1.61780 1.61910 1.63910 1.64499 1.65001 1.66190 1.68574 1.68854 1.69321 1.70206 1.71000 1.71481 1.72419 1.72948 1.74066 1.75002 1.76263 1.77687 1.77911 1.80678 1.81515 1.83453 1.84891 1.89567 1.90660 1.91143 1.91531 1.92582 1.93132 1.94918 1.96614 1.97742 1.97928 2.00619 2.01218 2.02621 2.02961 2.03280 2.03984 2.04397 2.05750 2.05819 2.05904 2.06876 2.07634 2.09270 2.09555 2.10047 2.10395 2.10777 2.11561 2.11894 2.12484 2.13288 2.14372 2.15105 2.15777 2.16237 2.16665 2.17287 2.17756 2.19327 2.19752 2.19959 2.21288 2.21745 2.22766 2.24050 2.24294 2.26806 2.28787 2.29704 2.30315 2.30574 2.30924 2.31911 2.33183 2.33506 2.33571 2.34551 2.34940 2.35313 2.36222 2.36733 2.37706 2.38500 2.40509 2.41200 2.42647 2.42837 2.45364 2.45639 2.46976 2.48132 2.48842 2.49540 2.51102 2.51896 2.52529 2.53546 2.53766 2.55639 2.56475 2.58735 2.59572 2.60477 2.60695 2.62338 2.62789 2.63380 2.64705 2.65351 2.66391 2.67465 2.67747 2.68956 2.69690 2.70306 2.71546 2.71991 2.72124 2.74145 2.79913 2.81136 2.81260 2.81776 2.82994 2.83469 2.84188 2.85520 2.86933 2.89079 2.89616 2.94657 2.95000 2.96170 2.96488 2.98116 2.98971 2.99487 3.00425 3.02018 3.02669 3.04724 3.06106 3.07071 3.07969 3.08522 3.09406 3.10247 3.12997 3.13735 3.14840 3.15412 3.16867 3.18190 3.20471 3.21741 3.24585 3.24990 3.27902 3.30964 3.34073 3.36975 3.37628 3.37981 3.38835 3.40827 3.41577 3.48319 3.56577 3.59500 3.61184 3.61949 3.63328 3.82846 3.84916 3.92240 4.43667 4.44165 4.45969 4.46303 4.50561 4.52990 4.54006 4.54148 4.55083 4.55246 4.56746 4.59013 4.61717 4.62738 4.69483 4.73514 4.74452 4.74860 4.75653 4.81040 4.82555 4.88318 4.91392 4.93621 4.97974 5.00289 5.01482 5.05342 5.15501 5.18787 5.29639 5.30840
10.51358
0.1060 -3.4563 2.2039
4.1005
|XX|YY|ZZ|XY|XZ|YZ|
-122.3858 -220.6755 -176.3294 25.1402 8.3764 3.7533
|XX|YY|ZZ|XY|XZ|YZ|
50.7444 -47.5453 -3.1991 25.1402 8.3764 3.7533
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
11.7997 -86.8491 16.4637 -20.2225 22.8109 128.7663 72.5792 7.2236 11.6216 12.4921
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-26218.4354 -3603.3489 -859.2636 1053.9910 727.9274 182.5433 50.5899 126.3527 -7.7284 -6267.5419 -4972.9564 -636.9386 151.6233 -40.4064 19.5052
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431.13689
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
6.0581 11.8084 26.8918 32.1056 38.9664 51.6683 62.8088 76.5579 82.5550 93.9071 100.1948 112.2991 128.9483 156.5671 173.8473 179.4088 200.9552 219.7331 233.5001 254.1028 271.3142 274.3529 312.7652 327.8280 379.3336 393.2237 400.6651 406.2713 437.9063 457.6262 458.2011 475.4687 538.7306 560.8134 581.2319 592.7804 599.1787 607.9290 622.0518 624.8174 629.2881 661.6659 667.8302 687.5894 697.4319 710.4903 729.5668 740.6767 765.5922 784.9976 803.9982 809.0143 830.2180 833.5987 862.9482 890.9148 897.8125 915.1087 931.3888 960.9143 964.5483 969.4530 978.5048 982.8481 983.3626 988.9159 1001.1910 1016.2494 1043.2557 1081.6295 1083.0078 1104.7498 1112.0360 1118.7618 1125.8999 1134.6585 1143.9926 1146.9219 1161.4885 1165.1051 1170.5591 1199.8106 1214.1610 1249.6709 1261.0383 1267.1322 1285.0335 1287.7449 1300.5338 1309.3575 1316.2696 1325.7489 1349.9095 1352.2116 1360.5840 1366.7383 1371.0526 1401.1123 1415.6319 1418.7330 1423.3447 1437.3002 1442.3711 1461.9730 1467.5219 1470.1748 1483.0518 1497.1007 1507.1210 1525.9905 1568.9296 1573.8082 1580.5249 1599.1186 1600.7104 1628.1307 1628.1341 1633.3792 1635.7583 1653.2471 1656.2709 1666.1086 1692.0933 1756.7394 1770.7765 1821.2486 1828.0574 1856.1036 1980.3502 1988.3815 2024.6250 2051.1540 3197.9707 3200.6449 3222.3694 3253.4415 3253.5453 3253.8004 3259.0800 3263.1771 3277.4083 3285.6514 3292.8684 3299.9976 3309.2009 3339.5638 3376.3001 3384.9752 3385.3998 3392.1827 3412.2361 3419.0672 3457.7022
6.5916 6.2854 7.1218 5.0694 4.8813 6.2965 4.8000 6.2139 1.9009 6.0368 5.6027 4.4774 7.4671 3.1827 7.2352 6.3572 2.8688 2.4956 7.4750 6.1984 4.0575 4.4372 6.4478 6.0064 3.9093 5.1685 2.5994 5.5139 6.4386 2.9659 5.9472 2.9470 6.0344 4.3489 3.8572 6.0868 6.2668 4.0464 3.0912 2.3488 5.0188 2.5798 6.2340 3.3876 6.7419 4.4972 5.9806 5.7187 5.0583 3.5965 4.6975 3.3150 4.3574 3.3440 4.5553 5.5075 3.6096 1.8166 2.6010 2.2476 1.3034 2.5629 1.6184 2.0306 1.9538 1.8985 1.4521 1.4220 3.4701 2.4070 2.1489 3.8569 1.3855 3.1234 1.3665 1.8009 2.3976 2.8748 6.7957 4.5478 1.7251 1.8730 4.9268 3.6929 1.5508 2.8836 1.2890 2.6439 1.6784 1.2481 1.8726 2.5621 1.9404 2.3765 1.4839 1.1168 2.6838 1.5517 2.6018 1.0719 1.6679 2.9753 1.5347 1.4583 1.6423 1.9642 1.4098 2.8614 1.9325 1.6154 4.3165 2.8630 2.4454 2.5120 1.0771 1.1094 1.1068 1.1180 1.1138 1.2641 1.1240 2.1641 2.4197 8.7584 6.2043 5.4185 6.7035 8.5133 12.4021 12.5710 12.0827 11.9523 1.0699 1.0698 1.0692 1.0584 1.0613 1.0945 1.0923 1.0638 1.1054 1.0604 1.1080 1.1080 1.1045 1.1091 1.0917 1.0915 1.0918 1.0936 1.0947 1.0940 1.0934
0.0001 0.0005 0.0030 0.0031 0.0044 0.0099 0.0112 0.0215 0.0076 0.0314 0.0331 0.0333 0.0732 0.0460 0.1288 0.1206 0.0683 0.0710 0.2401 0.2358 0.1760 0.1968 0.3716 0.3803 0.3314 0.4709 0.2459 0.5362 0.7274 0.3659 0.7357 0.3925 1.0319 0.8059 0.7678 1.2602 1.3256 0.8811 0.7047 0.5403 1.1710 0.6654 1.6381 0.9436 1.9321 1.3375 1.8755 1.8484 1.7468 1.3058 1.7891 1.2783 1.7696 1.3691 1.9986 2.5756 1.7143 0.8963 1.3294 1.2228 0.7145 1.4192 0.9130 1.1557 1.1131 1.0939 0.8576 0.8653 2.2252 1.6592 1.4850 2.7734 1.0095 2.3033 1.0206 1.3661 1.8487 2.2281 5.4015 3.6374 1.3926 1.5886 4.2793 3.3979 1.4530 2.7279 1.2541 2.5832 1.6726 1.2608 1.9115 2.6532 2.0833 2.5602 1.6185 1.2292 2.9724 1.7948 3.0720 1.2711 1.9908 3.6214 1.8812 1.8364 2.0839 2.5014 1.8269 3.7786 2.5862 2.2163 6.2602 4.1780 3.5992 3.7847 1.6260 1.7327 1.7286 1.7573 1.7559 2.0357 1.8167 3.5394 4.0818 15.9253 11.4622 10.5893 13.1987 17.2804 28.6568 29.2832 29.1811 29.6276 6.4465 6.4572 6.5415 6.6008 6.6195 6.8271 6.8356 6.6744 6.9955 6.7445 7.0782 7.1094 7.1262 7.2877 7.3322 7.3684 7.3724 7.4145 7.5094 7.5350 7.7021
1.1633 0.3437 0.5882 0.6851 0.3213 0.8822 0.1558 1.8358 0.0352 1.3301 6.5624 3.3121 8.3423 0.2976 3.3229 4.3384 0.1636 2.4296 4.8464 2.1229 0.6674 3.0481 1.5139 3.4998 2.1398 6.4218 6.3707 23.9198 10.5001 0.3126 12.1292 5.0094 10.5364 7.4800 1.6767 15.4237 35.1786 1.1879 0.0434 14.4616 1.4988 5.0259 13.5983 0.8178 1.2811 7.9644 50.8688 3.4867 4.6465 3.6172 15.7229 44.1091 12.6766 4.6342 18.3348 2.4638 4.3299 38.0306 3.7144 1.2965 2.1271 4.6922 12.4327 15.8916 17.5449 20.2412 38.5071 7.9124 38.9626 1.6596 7.3102 5.6130 1.0255 9.1842 0.5680 0.3337 0.0953 3.2696 4.8141 43.5702 2.0299 0.5731 8.2641 28.0808 67.3203 129.1778 6.6773 155.7494 12.3586 52.3427 25.4393 7.0924 11.7551 25.3282 62.8492 0.0500 151.0585 33.4325 65.5876 1.7177 6.1578 889.1936 161.5636 46.9092 18.5275 25.7605 0.7391 19.5930 141.6772 131.9339 303.8331 7.9675 24.5024 91.1363 0.5253 2.3815 8.0852 2.7208 29.5200 16.0461 1.0478 3.5740 3.7951 78.3640 10.0196 41.3307 62.6576 92.5499 680.2721 390.5204 898.6257 43.6204 38.2973 33.8028 28.7277 23.9384 14.6353 36.4646 47.3194 4.0310 61.6839 13.6124 0.0036 14.4691 9.2383 1.7874 11.6506 3.5573 2.4573 2.4486 2.1656 4.0717 0.6282
1.3692 0.7572 1.0716 1.8584 1.8519 0.9977 5.7878 0.6355 0.1122 0.2319 0.8253 0.3480 0.4158 0.6355 1.1636 1.3487 0.3830 0.3264 0.4771 0.7557 1.4376 1.7703 2.8706 2.2521 2.1695 9.2731 0.1962 0.5939 6.4889 0.0492 0.9924 1.6538 0.5895 0.6920 4.3047 2.2416 3.6890 2.2670 2.1195 0.9080 2.1311 0.3846 2.7637 1.7539 7.3782 1.4859 0.4213 4.6957 15.1684 0.8925 2.1016 5.1370 4.5042 15.3562 8.0604 2.6547 10.4056 5.7988 17.7131 13.2391 3.1262 13.5558 3.0743 2.5533 0.5821 3.2176 1.8912 1.9590 4.2669 4.3429 7.1128 13.0702 2.4392 0.3381 0.7230 2.4642 0.2140 2.5419 1.5107 6.4871 3.5680 0.7210 2.6025 16.7367 7.3626 15.8437 2.6285 1.2820 2.3970 2.3294 13.9100 9.2273 20.7244 4.5472 30.0339 6.9624 87.0005 8.0287 23.7152 11.6692 1.0979 1.2470 10.1873 3.2844 0.9586 1.6405 1.0190 176.6404 5.5749 9.7300 2.2074 2.2953 2.7466 16.1358 16.2288 21.7439 11.3657 22.8667 15.8846 11.0880 17.0770 24.1754 5.0082 165.9289 2.1247 169.1726 106.0629 140.6188 1.0039 59.8137 96.0758 18.1412 132.0761 161.2069 83.5481 87.3310 37.2033 94.1842 153.2412 186.5191 172.4021 77.1714 51.9517 39.0926 99.9405 37.0500 57.1480 50.7801 50.3238 96.3257 69.1163 113.2332 141.4272
0.7499 0.7437 0.7500 0.7496 0.6985 0.7412 0.7427 0.7446 0.7494 0.5132 0.7255 0.6425 0.5332 0.7496 0.5887 0.7452 0.7494 0.7117 0.3118 0.5713 0.7472 0.7500 0.6018 0.7363 0.5739 0.3341 0.6146 0.7500 0.2241 0.3653 0.4316 0.7289 0.7091 0.5468 0.7464 0.7500 0.2730 0.7500 0.7492 0.7159 0.2178 0.7118 0.3038 0.2486 0.7315 0.0821 0.7486 0.2572 0.1004 0.5825 0.7497 0.0447 0.4015 0.1313 0.5151 0.6054 0.1082 0.3650 0.1079 0.1324 0.4612 0.1058 0.4718 0.3756 0.6557 0.1107 0.6508 0.7487 0.7095 0.5375 0.5137 0.4195 0.6497 0.7408 0.6861 0.7498 0.5643 0.5025 0.6372 0.3384 0.3538 0.6928 0.2017 0.3992 0.1869 0.2405 0.7465 0.3582 0.7022 0.2552 0.4458 0.1238 0.4707 0.2514 0.4576 0.7498 0.2064 0.1936 0.1830 0.7386 0.7255 0.7492 0.3074 0.4859 0.6035 0.4712 0.6808 0.2697 0.6372 0.3101 0.2546 0.2272 0.2959 0.7221 0.7495 0.6947 0.5850 0.7281 0.7209 0.3466 0.4021 0.3295 0.3529 0.3690 0.4358 0.4474 0.4947 0.2044 0.7277 0.2720 0.2972 0.5192 0.1943 0.1987 0.2924 0.0355 0.7432 0.4728 0.1878 0.0327 0.6264 0.0691 0.7500 0.7499 0.7194 0.7496 0.2627 0.3498 0.5804 0.2913 0.2001 0.2100 0.2857
0.8571 0.8530 0.8571 0.8569 0.8225 0.8513 0.8524 0.8536 0.8567 0.6783 0.8409 0.7824 0.6955 0.8569 0.7411 0.8540 0.8567 0.8316 0.4754 0.7272 0.8553 0.8571 0.7514 0.8481 0.7293 0.5009 0.7613 0.8571 0.3662 0.5351 0.6029 0.8432 0.8298 0.7070 0.8548 0.8571 0.4290 0.8571 0.8566 0.8344 0.3577 0.8316 0.4660 0.3983 0.8449 0.1518 0.8562 0.4092 0.1824 0.7362 0.8569 0.0855 0.5730 0.2322 0.6799 0.7542 0.1952 0.5348 0.1947 0.2339 0.6312 0.1914 0.6411 0.5461 0.7920 0.1994 0.7885 0.8563 0.8300 0.6992 0.6788 0.5910 0.7877 0.8511 0.8138 0.8570 0.7215 0.6689 0.7784 0.5056 0.5227 0.8185 0.3357 0.5706 0.3149 0.3878 0.8548 0.5275 0.8251 0.4066 0.6167 0.2203 0.6401 0.4017 0.6279 0.8570 0.3422 0.3245 0.3094 0.8496 0.8409 0.8566 0.4702 0.6540 0.7527 0.6405 0.8101 0.4248 0.7784 0.4734 0.4058 0.3702 0.4567 0.8386 0.8568 0.8199 0.7382 0.8427 0.8378 0.5148 0.5736 0.4957 0.5217 0.5391 0.6071 0.6182 0.6619 0.3395 0.8424 0.4277 0.4582 0.6835 0.3254 0.3316 0.4525 0.0685 0.8527 0.6420 0.3162 0.0634 0.7703 0.1292 0.8571 0.8571 0.8368 0.8569 0.4161 0.5183 0.7345 0.4511 0.3334 0.3471 0.4444
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
6 6 6 6 6 6 6 7 6 8 6 6 6 8 6 8 8 6 6 6 6 8 8 6 6 6 6 6 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
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 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
5132.1777 43552.0946 46884.8226
0.99998 0.00697 -0.00004 -0.00697 0.99998 -0.00030 0.00004 0.00030 1.00000
1
0.01688 0.00199 0.00185
0.35165 0.04144 0.03849
8.72 16.99 38.69 46.19 56.06 74.34 90.37 110.15 118.78 135.11 144.16 161.57 185.53 225.27 250.13 258.13 289.13 316.15 335.95 365.60 390.36 394.73 450.00 471.67 545.78 565.76 576.47 584.53 630.05 658.42 659.25 684.09 775.11 806.89 836.26 852.88 862.08 874.67 894.99 898.97 905.41 951.99 960.86 989.29 1003.45 1022.24 1049.68 1065.67 1101.52 1129.44 1156.77 1163.99 1194.50 1199.36 1241.59 1281.83 1291.75 1316.64 1340.06 1382.54 1387.77 1394.83 1407.85 1414.10 1414.84 1422.83 1440.49 1462.16 1501.01 1556.22 1558.21 1589.49 1599.97 1609.65 1619.92 1632.52 1645.95 1650.16 1671.12 1676.33 1684.17 1726.26 1746.91 1798.00 1814.35 1823.12 1848.88 1852.78 1871.18 1883.87 1893.82 1907.46 1942.22 1945.53 1957.58 1966.43 1972.64 2015.89 2036.78 2041.24 2047.88 2067.95 2075.25 2103.45 2111.44 2115.25 2133.78 2153.99 2168.41 2195.56 2257.34 2264.36 2274.02 2300.78 2303.07 2342.52 2342.52 2350.07 2353.49 2378.65 2383.00 2397.16 2434.54 2527.56 2547.75 2620.37 2630.17 2670.52 2849.28 2860.84 2912.98 2951.15 4601.17 4605.01 4636.27 4680.98 4681.13 4681.49 4689.09 4694.98 4715.46 4727.32 4737.70 4747.96 4761.20 4804.89 4857.74 4870.22 4870.84 4880.59 4909.45 4919.28 4974.86
0.449601
0.474819
0.475764
0.388367
-1462.220546
-1462.195328
-1462.194384
-1462.281781
2.931310D-04
MUNgauss
RevisionA2.0
retrievium
09-Jan-2021
DUDE c1cc(ccc1CN2C(=O)CCC2=O)C(=O)OCc3cc(=O)oc4c3cc5c(c4)CCC5 C17596893
RHF
6-31G(d)
(6D,10F)
C1
431.136888
|X|Y|Z|
151.441001 49.033551 25.603324
57.501308
28
|36.858105|
|13.786175|36.858105|
|7.928689|13.705086|36.858105|
|6.871323|7.928215|13.713403|36.858105|
|7.938114|6.878492|7.932449|13.768675|36.858105|
|13.697649|7.920646|6.845244|7.913987|13.708830|36.858105|
|7.554971|5.020820|4.432100|5.018367|7.557424|12.572264|36.858105|
|5.750322|4.200967|3.777026|4.197350|5.746292|7.690023|13.064114|53.358707|
|5.176573|3.896141|3.370013|3.507445|4.358103|5.721296|7.639758|18.822518|36.858105|
|5.469931|4.058554|3.342136|3.320607|3.974318|5.377619|6.656531|11.392147|16.010022|73.516695|
|3.823966|3.144024|2.852132|2.995044|3.566295|4.191037|5.073513|11.052135|12.561934|13.954029|36.858105|
|3.568864|2.997643|2.852452|3.141768|3.821179|4.191346|5.073646|11.050903|7.883933|9.464145|12.432496|36.858105|
|4.360717|3.510468|3.370424|3.893167|5.172283|5.721931|7.640849|18.816600|8.249478|9.843959|7.884630|12.562448|36.858105|
|3.976395|3.323533|3.343162|4.056653|5.466837|5.379659|6.659848|11.392678|5.537950|7.506144|5.324082|7.849073|16.013439|73.516695|
|5.086488|7.727286|12.804261|7.552018|5.035219|4.461447|3.292975|3.995730|2.712411|4.826871|2.387038|2.383785|2.704959|4.801242|36.858105|
|4.537594|6.761460|8.033414|5.267627|3.992749|3.799318|2.929685|3.608493|2.526093|4.594440|2.233907|2.185310|2.423052|4.233940|16.002902|73.516695|
|4.003009|5.262406|8.084094|6.898128|4.596002|3.826543|2.947670|3.628563|2.431662|4.242514|2.193148|2.245877|2.543203|4.633157|14.317950|15.322412|73.516695|
|3.157497|3.975611|5.204417|4.566997|3.429521|2.994240|2.424567|3.042456|2.081210|3.658486|1.910467|1.945554|2.150915|3.904096|8.178806|12.987405|24.015898|36.858105|
|2.670635|3.172041|4.025279|3.914660|3.069319|2.635457|2.199520|2.788726|1.894158|3.289021|1.767076|1.830432|2.016491|3.722514|5.259777|8.278243|14.182304|12.661415|36.858105|
|2.675244|3.084219|3.963919|4.185696|3.301247|2.738195|2.298536|2.914225|1.946237|3.332313|1.823745|1.924518|2.142604|4.032181|4.707855|7.039375|12.466957|7.644069|14.304015|36.858105|
|2.254431|2.513289|3.074579|3.295757|2.766954|2.335916|2.026992|2.601438|1.743145|2.972815|1.656819|1.762202|1.940954|3.681244|3.458872|5.405815|8.104542|4.947815|7.788781|13.012454|36.858105|
|2.171573|2.364780|2.856865|3.165930|2.740773|2.297039|2.024722|2.609439|1.734311|2.932514|1.658894|1.787574|1.974520|3.798300|3.067876|4.775717|6.890691|3.936898|5.386914|8.112035|16.080988|73.516695|
|2.002807|2.232483|2.654082|2.748170|2.349275|2.041177|1.792199|2.314214|1.572636|2.703237|1.501808|1.581452|1.718085|3.222278|3.031383|4.938834|6.812262|4.454436|6.869883|7.958971|14.115407|15.505706|73.516695|
|1.993166|2.256083|2.659919|2.653720|2.250937|1.989425|1.737584|2.241856|1.539699|2.671524|1.465100|1.523007|1.645108|3.046249|3.150338|5.295319|7.018360|5.011048|7.813008|6.915724|8.003446|9.854194|25.021390|36.858105|
|2.241764|2.607074|3.124445|3.013692|2.484128|2.198354|1.883947|2.414304|1.662031|2.901504|1.566348|1.613825|1.750221|3.214229|3.920336|6.661228|9.050049|7.488735|12.999610|7.888267|6.743866|8.449738|14.142833|13.701299|36.858105|
|2.125665|2.483124|2.879533|2.684802|2.247637|2.042381|1.760800|2.263232|1.579423|2.786184|1.487950|1.513242|1.625731|2.950148|3.649961|6.616188|7.771842|6.423242|7.509978|5.121134|4.510332|6.265747|9.273411|7.945783|13.591653|36.858105|
|1.844532|2.110119|2.384823|2.252549|1.937041|1.780332|1.562714|2.022777|1.419920|2.506969|1.348111|1.370146|1.459285|2.646396|2.893769|5.274238|5.912595|4.390177|5.043315|3.953560|3.807893|5.519825|8.252280|6.924119|7.921348|13.868863|36.858105|
|1.700494|1.912795|2.161036|2.093492|1.823311|1.666201|1.478167|1.920714|1.342957|2.356635|1.283472|1.315052|1.398751|2.554422|2.542047|4.516702|5.228496|3.682820|4.490425|3.823273|4.011190|5.880828|9.446191|8.027807|6.853757|7.934123|13.648134|36.858105|
|1.752636|1.961089|2.249816|2.228915|1.935464|1.741848|1.544107|2.004628|1.388920|2.419057|1.329336|1.375663|1.471288|2.711575|2.616837|4.514170|5.538816|3.830289|5.096306|4.600643|5.288217|7.507937|14.538691|13.728084|7.837199|6.819487|7.901312|13.846316|36.858105|
|1.509161|1.678207|1.858415|1.799351|1.595146|1.476402|1.325882|1.731207|1.218670|2.144875|1.170025|1.194372|1.260909|2.294502|2.142619|3.850168|4.269653|2.889778|3.317548|2.935869|3.086612|4.760404|6.867753|4.977993|4.454199|5.164054|7.978530|12.603347|7.315751|36.858105|
|1.513893|1.692521|1.852672|1.763069|1.563512|1.463204|1.312282|1.717371|1.218686|2.157556|1.169116|1.183341|1.243186|2.244093|2.153283|3.958758|4.198966|2.857415|3.108075|2.684281|2.698913|4.179507|5.697031|4.062422|4.035725|5.112424|7.974714|7.971419|5.110727|12.346364|36.858105|
|1.695201|1.926099|2.120763|1.982874|1.733271|1.621508|1.436957|1.867029|1.323693|2.353057|1.259081|1.268893|1.340932|2.414097|2.533232|4.739293|4.946756|3.504303|3.704811|3.038928|2.923759|4.427849|6.049664|4.482164|4.935813|7.299519|12.586136|7.966756|5.150810|7.771247|12.344486|36.858105|
|17.727597|8.933762|5.642713|4.951955|5.646618|8.910686|7.018072|7.695226|5.628328|11.841881|3.986825|3.515737|4.127934|6.469575|4.143865|6.982328|5.930944|2.752410|2.352711|2.336632|2.005105|3.440699|3.213752|1.808797|2.020963|1.943546|1.707804|1.575569|1.611393|1.412876|1.425446|1.589708|0.500000|
|8.909633|17.752615|8.941940|5.651724|4.957673|5.634352|4.089532|4.859021|3.478427|6.654352|2.867978|2.677460|3.019644|5.045344|7.227582|13.543156|8.586129|3.896441|3.046995|2.871675|2.357529|3.903544|3.799117|2.198493|2.563305|2.506645|2.136487|1.912746|1.931609|1.688056|1.724033|1.977517|0.214671|0.500000|
|4.954967|5.641403|8.902982|17.766455|8.943540|5.642911|4.097012|4.864169|3.020723|5.045361|2.677990|2.870086|3.483188|6.669080|6.933922|8.607697|13.866420|5.053374|4.577561|5.231751|3.984459|6.831277|5.660309|3.000832|3.386062|2.907159|2.416904|2.269114|2.463786|1.924161|1.860162|2.086411|0.107572|0.124271|0.500000|
|5.646160|4.955691|5.645616|8.933320|17.727770|8.914300|7.019650|7.684524|4.123547|6.464416|3.511233|3.980614|5.617524|11.818815|4.095151|5.927250|7.078368|3.088378|2.884918|3.195200|2.760291|4.993100|4.133042|2.186905|2.362141|2.116657|1.843769|1.759967|1.886401|1.544681|1.501254|1.646641|0.124159|0.107618|0.215970|0.500000|
|7.150188|4.735171|3.980920|4.216507|5.666986|8.875820|17.646561|12.632486|7.325035|13.272889|4.723486|4.375526|5.792570|8.917807|3.053989|4.970405|4.801459|2.263859|2.042767|2.105188|1.865083|3.293800|2.967389|1.631833|1.771257|1.674768|1.494451|1.409599|1.461601|1.272116|1.264923|1.386088|0.214655|0.112099|0.097170|0.143785|0.500000|
|5.663358|4.217451|3.980997|4.734122|7.154409|8.875114|17.647163|12.633118|5.792678|8.915063|4.376149|4.724370|7.327708|13.283834|3.045654|4.780466|5.006763|2.331580|2.157992|2.290799|2.045086|3.678451|3.197597|1.725729|1.851442|1.716402|1.529057|1.458103|1.533492|1.308275|1.285600|1.401039|0.143690|0.097027|0.112398|0.214890|0.301401|0.500000|
|3.715577|3.155709|2.855580|2.930154|3.363114|3.883972|4.325682|8.439242|8.958525|12.291050|17.595483|8.657279|6.008022|7.894860|2.425930|4.076109|3.943990|1.944646|1.789360|1.831871|1.659508|2.935319|2.686403|1.482446|1.590706|1.518656|1.375892|1.305505|1.346996|1.190826|1.195518|1.288252|0.107666|0.081303|0.072992|0.090146|0.112689|0.103282|0.500000|
|3.291866|2.746430|2.492198|2.593984|3.039665|3.538522|4.321879|8.442343|8.954485|12.295831|17.595006|8.655489|6.006972|7.896558|2.124689|3.574034|3.487106|1.731096|1.609455|1.656342|1.517686|2.705405|2.463237|1.353793|1.440684|1.375367|1.254696|1.197398|1.236781|1.098105|1.098228|1.178439|0.097200|0.070839|0.065170|0.083749|0.117744|0.107133|0.303132|0.500000|
|3.366447|2.933477|2.856452|3.153663|3.712860|3.884985|4.326448|8.439928|6.008872|7.895820|8.657356|17.595552|8.958959|12.289091|2.420865|3.933476|4.099469|2.003678|1.895841|1.999896|1.834940|3.313039|2.923273|1.579838|1.670808|1.561483|1.413171|1.358755|1.424917|1.231809|1.219635|1.304875|0.090284|0.073022|0.081350|0.107481|0.103284|0.112718|0.220945|0.178504|0.500000|
|3.041069|2.595737|2.492456|2.744914|3.290037|3.538538|4.321448|8.440097|6.005354|7.894484|8.655165|17.595424|8.954388|12.296103|2.121064|3.476341|3.592902|1.772227|1.685541|1.777363|1.648348|2.992461|2.641935|1.426711|1.499325|1.406874|1.282722|1.238049|1.296243|1.129962|1.116799|1.191074|0.083823|0.065149|0.070906|0.097081|0.107103|0.117753|0.178528|0.220813|0.303138|0.500000|
|3.043920|3.830659|4.777236|4.094602|3.170788|2.840201|2.321353|2.880772|1.981813|3.524868|1.806266|1.822457|2.014245|3.640537|7.312847|13.124722|16.580471|17.607223|8.921612|5.960524|4.270225|6.181837|7.133835|4.625005|6.766663|6.544115|4.508283|3.674356|3.693525|2.920623|2.921933|3.686054|0.074752|0.107292|0.121295|0.079192|0.061141|0.062074|0.050868|0.045823|0.051611|0.046360|0.500000|
|3.044332|3.833617|4.778307|4.090367|3.167607|2.838716|2.320345|2.966810|2.062521|3.638217|1.910521|1.929334|2.098407|3.763102|7.325456|13.180880|16.577709|17.607880|8.922689|5.965886|4.272751|6.185746|7.135685|4.623647|6.759118|6.534764|4.507084|3.674471|3.693180|2.919622|2.975047|3.682423|0.074797|0.107459|0.121066|0.079116|0.060422|0.061305|0.054666|0.048070|0.055572|0.048680|0.303041|0.500000|
|3.020028|3.467851|4.642512|5.244094|3.986569|3.165525|2.609937|3.278957|2.152210|3.652294|2.002293|2.134108|2.418835|4.604766|5.229518|7.356904|14.147288|6.924610|9.021566|17.818046|8.862065|13.065868|10.168920|4.985921|5.582438|4.109229|3.277596|3.151884|3.659950|2.522427|2.346157|2.635932|0.071856|0.086968|0.199341|0.107757|0.065380|0.072614|0.055533|0.050113|0.061579|0.054419|0.151141|0.151330|0.500000|
|2.275614|2.708086|3.119055|2.811302|2.335439|2.146095|1.833964|2.349768|1.649090|2.930548|1.543386|1.555071|1.670633|3.006775|4.100722|7.799083|8.425652|7.263407|6.843313|4.647086|3.892736|5.576207|7.463140|5.641139|8.850751|17.721279|8.972717|5.645458|4.924517|4.224415|4.495079|6.625174|0.057879|0.077330|0.082886|0.060194|0.048676|0.049218|0.043899|0.039576|0.044451|0.039977|0.221499|0.221034|0.108930|0.500000|
|1.631642|1.802181|2.052054|2.060832|1.815666|1.635311|1.464633|1.908589|1.321146|2.293807|1.271008|1.321283|1.409512|2.607879|2.331710|3.997715|4.871740|3.227991|4.173075|4.033432|4.918164|7.431855|13.418357|8.957060|5.620289|4.926020|5.602824|8.840649|17.734152|6.535008|4.453699|4.191181|0.041812|0.049082|0.063270|0.049655|0.038503|0.040621|0.035692|0.032945|0.038034|0.034759|0.086325|0.086340|0.092029|0.107071|0.500000|
|1.432492|1.580460|1.745478|1.705105|1.523059|1.409361|1.273322|1.672331|1.178006|2.066477|1.137818|1.165291|1.224945|2.232260|1.985851|3.542143|3.947844|2.616387|3.014333|2.747752|2.956126|4.648743|6.580371|4.519534|3.904451|4.262323|5.864775|8.749523|6.590273|17.571158|8.644466|5.644513|0.037311|0.043978|0.050707|0.041209|0.033880|0.034967|0.032186|0.029699|0.033477|0.030703|0.072167|0.073721|0.066163|0.099051|0.184381|0.500000|
|1.457488|1.613498|1.779643|1.728031|1.539978|1.428173|1.287495|1.674012|1.176771|2.074307|1.126956|1.150111|1.217252|2.218362|2.035974|3.654292|4.034326|2.693727|3.067857|2.754976|2.910213|4.548571|6.393406|4.462883|3.993786|4.510004|6.397350|8.899701|6.257088|17.511916|8.722617|6.452532|0.037982|0.045056|0.051237|0.041517|0.034417|0.035405|0.031745|0.029457|0.032815|0.030305|0.076929|0.074202|0.066383|0.105332|0.164549|0.302696|0.500000|
|1.495335|1.668298|1.821278|1.734375|1.542135|1.445501|1.298675|1.711264|1.218465|2.153711|1.175145|1.189336|1.242505|2.238142|2.107813|3.874216|4.093334|2.760837|2.985005|2.599263|2.612760|4.072335|5.460311|3.815472|3.793043|4.673989|6.645691|6.643883|4.672649|8.823583|17.551732|8.820333|0.039164|0.047211|0.050742|0.041156|0.034716|0.035260|0.033509|0.030650|0.034185|0.031164|0.076806|0.081473|0.063500|0.116362|0.115412|0.221474|0.174650|0.500000|
|1.418006|1.575603|1.706645|1.623682|1.452553|1.368813|1.235302|1.616679|1.150712|2.043008|1.104188|1.114427|1.168273|2.105142|1.962181|3.623061|3.771298|2.515584|2.684460|2.356494|2.369091|3.731201|4.903924|3.364296|3.345554|4.100308|5.736706|5.736413|4.101375|8.653030|17.582352|8.648976|0.037303|0.044722|0.047270|0.038785|0.033224|0.033637|0.031332|0.028922|0.031812|0.029297|0.072227|0.072274|0.058118|0.104488|0.103692|0.192253|0.218481|0.302389|0.500000|
|1.673879|1.899339|2.077085|1.935706|1.698388|1.596493|1.417428|1.830487|1.297587|2.315908|1.228269|1.234403|1.308470|2.354671|2.471121|4.652962|4.768217|3.333717|3.452308|2.859044|2.737519|4.186087|5.571070|4.009181|4.422025|6.226586|8.864884|6.378725|4.493551|6.447171|8.729468|17.511616|0.043743|0.054375|0.056273|0.044764|0.038167|0.038437|0.034793|0.032016|0.035079|0.032237|0.100849|0.094898|0.069703|0.166144|0.104482|0.132812|0.172035|0.174765|0.218778|0.500000|
|1.733608|1.979534|2.160834|1.994250|1.743252|1.643195|1.453515|1.896006|1.352777|2.412825|1.287574|1.290168|1.357238|2.428574|2.596339|4.953056|4.973723|3.512519|3.545978|2.894327|2.722575|4.153066|5.463087|3.922641|4.484028|6.559254|8.733447|5.859365|4.251617|5.648716|8.658017|17.566620|0.045323|0.057021|0.057718|0.045724|0.039016|0.039120|0.036774|0.033455|0.036899|0.033547|0.102036|0.106526|0.070820|0.186518|0.098437|0.127097|0.132915|0.221883|0.192379|0.302714|0.500000|
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