10.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 14 0 0 0 0 0 0 0 0999 V2000 1.7505 0.8036 0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7188 -0.2966 -0.0112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5842 0.0754 -0.0541 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6300 -0.9233 0.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0414 1.4481 0.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 -1.4783 0.0054 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5911 1.4822 0.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7305 0.3423 0.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7148 1.3935 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1864 -1.9135 -0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1932 -0.8230 0.9472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3237 -0.7979 -0.8199 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2832 2.1392 -0.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9213 1.5567 -0.6274 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3241 1.7279 1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 5 1 0 0 0 0 3 4 1 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 9 1 1 0 0 0 0 10 4 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 5 1 0 0 0 0 M END > g03 $$$$ 1a_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 59 61 0 0 0 0 0 0 0 0999 V2000 0.0053 0.0059 1.0931 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.9632 1.2182 0.5976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5648 -1.4396 0.6056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5426 0.2327 0.6073 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4267 -1.6267 -0.4777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8582 -2.8817 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4351 -4.0487 -0.2493 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5828 -3.8830 0.8572 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1645 -2.6173 1.2504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1308 -0.4134 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4333 -0.1610 -0.9092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2375 0.7806 -0.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6730 1.4283 0.8647 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3675 1.1593 1.2587 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6599 2.1204 -0.4245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5360 3.1196 -0.8463 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7985 3.2683 -0.2526 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1183 2.3815 0.7915 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2250 1.3921 1.1823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0108 2.5675 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8354 -5.3135 -0.6770 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6972 4.2451 -0.6780 N 0 0 0 0 0 0 0 0 0 0 0 0 5.5331 1.0649 -0.6771 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7966 4.5802 0.2010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1839 5.3216 -1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1603 0.1346 -1.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4146 1.7478 0.2448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 -6.4207 0.2395 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 -5.3943 -1.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7898 -0.7560 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5311 -2.9437 -1.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2384 -4.7456 1.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5029 -2.5437 2.1058 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5545 -1.1565 -1.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8199 -0.7072 -1.7600 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2519 2.1506 1.4259 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9748 1.6946 2.1199 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3074 2.0541 -0.9176 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2254 3.7856 -1.6412 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0710 2.4591 1.2997 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5241 0.7239 1.9868 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4612 3.7266 0.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4603 4.9192 1.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3827 5.3767 -0.2547 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3780 5.8836 -1.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7971 4.9453 -2.4455 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9956 6.0109 -1.7239 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2220 -0.8848 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6180 0.0844 -2.5360 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1695 0.4796 -1.8091 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0425 2.7462 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5444 1.2025 1.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3914 1.8650 -0.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6155 -6.5927 0.4649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1979 -6.2668 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0562 -7.3257 -0.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8742 -4.9417 -1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7462 -4.8977 -2.5269 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1672 -6.4413 -1.7973 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 1 1 0 0 0 0 2 19 2 0 0 0 0 3 1 1 0 0 0 0 3 9 2 0 0 0 0 4 1 1 0 0 0 0 4 14 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 15 2 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 21 7 1 0 0 0 0 21 28 1 0 0 0 0 22 17 1 0 0 0 0 22 24 1 0 0 0 0 23 12 1 0 0 0 0 23 27 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 45 1 0 0 0 0 25 22 1 0 0 0 0 26 48 1 0 0 0 0 26 23 1 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 57 1 0 0 0 0 29 21 1 0 0 0 0 30 5 1 0 0 0 0 31 6 1 0 0 0 0 34 10 1 0 0 0 0 35 11 1 0 0 0 0 38 15 1 0 0 0 0 39 16 1 0 0 0 0 44 24 1 0 0 0 0 46 25 1 0 0 0 0 47 25 1 0 0 0 0 49 26 1 0 0 0 0 50 26 1 0 0 0 0 53 27 1 0 0 0 0 56 28 1 0 0 0 0 58 29 1 0 0 0 0 59 29 1 0 0 0 0 M END > g03 $$$$ 1a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 58 60 0 0 0 0 0 0 0 0999 V2000 -0.0006 -0.0067 0.0107 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.3866 -0.7174 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0757 1.5491 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3093 -0.8491 0.0104 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1334 2.2509 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2077 3.6322 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2146 4.4180 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8490 3.7342 0.6329 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9091 2.3520 0.6133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3895 -2.1201 -0.5886 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5515 -2.8705 -0.6131 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7307 -2.3936 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6688 -1.1271 0.6225 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4987 -0.3897 0.6063 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5213 -0.1481 -0.6026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7556 -0.7722 -0.6304 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9436 -2.0249 -0.0059 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8216 -2.6091 0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -1.9721 0.6080 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2784 5.7828 -0.0035 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.1602 -2.6455 -0.0086 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8828 -3.1268 -0.0055 N 0 0 0 0 0 0 0 0 0 0 0 0 6.0777 -2.6046 0.6198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9110 -4.4268 -0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3827 6.4539 -0.6528 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7577 6.5607 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3187 -3.9304 0.6355 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2948 -2.0157 -0.6475 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9204 1.6891 -1.0931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0379 4.1091 -1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6297 4.2903 1.1351 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7477 1.8705 1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5081 -2.5278 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 -3.8323 -1.1090 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5417 -0.7224 1.1176 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4991 0.5790 1.0965 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4252 0.8151 -1.0944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5811 -0.2888 -1.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9150 -3.5647 1.1213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7600 -2.4603 1.1038 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3923 -1.6589 0.1660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9347 -2.4326 1.6916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8849 -3.3229 0.4975 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6854 -4.3634 -1.7078 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9048 -4.8534 -0.5266 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1915 -5.1152 -0.1828 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3438 6.1774 -0.2069 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4286 6.2202 -1.7216 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2569 7.5287 -0.5459 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7413 6.3663 0.1989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8204 6.3478 1.7112 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5353 7.6181 0.5160 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0948 -3.8792 1.7062 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3483 -4.2596 0.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6666 -4.6893 0.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1236 -1.8596 -1.7177 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1670 -2.6555 -0.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5246 -1.0439 -0.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 19 2 0 0 0 0 3 1 1 0 0 0 0 3 9 2 0 0 0 0 4 1 1 0 0 0 0 4 14 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 31 1 0 0 0 0 9 8 1 0 0 0 0 9 32 1 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 35 1 0 0 0 0 14 13 1 0 0 0 0 14 36 1 0 0 0 0 15 2 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 39 1 0 0 0 0 19 18 1 0 0 0 0 19 40 1 0 0 0 0 20 7 1 0 0 0 0 20 26 1 0 0 0 0 21 17 1 0 0 0 0 21 27 1 0 0 0 0 22 12 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 24 22 1 0 0 0 0 25 49 1 0 0 0 0 25 47 1 0 0 0 0 25 20 1 0 0 0 0 26 51 1 0 0 0 0 27 53 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 28 21 1 0 0 0 0 29 5 1 0 0 0 0 30 6 1 0 0 0 0 33 10 1 0 0 0 0 34 11 1 0 0 0 0 37 15 1 0 0 0 0 38 16 1 0 0 0 0 41 23 1 0 0 0 0 43 23 1 0 0 0 0 44 24 1 0 0 0 0 48 25 1 0 0 0 0 50 26 1 0 0 0 0 52 26 1 0 0 0 0 54 27 1 0 0 0 0 55 27 1 0 0 0 0 56 28 1 0 0 0 0 M END > g03 $$$$ 1b_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 47 49 0 0 0 0 0 0 0 0999 V2000 0.0096 -0.0092 1.1455 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.3531 1.5021 0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4950 -0.4559 0.6448 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1269 -1.0696 0.6604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2111 0.1687 -0.3745 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4706 -0.2676 -0.8013 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0539 -1.3699 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3674 -2.0236 0.8379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1191 -1.5712 1.2318 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9827 -1.9380 -0.4201 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9999 -2.7973 -0.8503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2161 -2.8038 -0.1768 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3982 -1.9487 0.9126 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3732 -1.1049 1.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1947 1.8027 -0.4100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4484 3.1104 -0.8383 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8494 4.1739 -0.1729 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0028 3.9135 0.9072 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2338 2.6065 1.3015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0206 -0.0127 2.6156 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2743 -1.8743 -0.5211 O 0 0 0 0 0 0 0 0 0 0 0 0 5.9855 -1.2319 -1.5548 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0319 5.4832 -0.5007 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 5.7706 -1.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2695 -3.6024 -0.5054 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.1089 -4.4772 -1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7816 1.0374 -0.8671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9791 0.2591 -1.5987 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8327 -2.8832 1.3080 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6014 -2.1013 2.0271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0391 -1.9582 -0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8289 -3.4506 -1.6963 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3514 -1.9645 1.4299 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5413 -0.4447 2.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 0.9908 -0.9429 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1122 3.2811 -1.6763 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4573 4.7519 1.4188 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9008 2.4302 2.1413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9225 -1.7720 -1.6744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4322 -1.2612 -2.4985 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2026 -0.1894 -1.3027 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9021 6.8532 -1.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5114 5.3257 -2.5148 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9006 5.4111 -1.4031 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0440 -5.0237 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9094 -3.9281 -2.5244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2957 -5.1888 -1.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 1 1 0 0 0 0 2 19 2 0 0 0 0 3 1 1 0 0 0 0 3 9 2 0 0 0 0 4 1 1 0 0 0 0 4 14 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 2 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 21 7 1 0 0 0 0 22 41 1 0 0 0 0 22 21 1 0 0 0 0 23 17 1 0 0 0 0 24 44 1 0 0 0 0 24 23 1 0 0 0 0 25 12 1 0 0 0 0 26 47 1 0 0 0 0 26 25 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 31 10 1 0 0 0 0 32 11 1 0 0 0 0 35 15 1 0 0 0 0 36 16 1 0 0 0 0 39 22 1 0 0 0 0 40 22 1 0 0 0 0 42 24 1 0 0 0 0 43 24 1 0 0 0 0 45 26 1 0 0 0 0 46 26 1 0 0 0 0 M END > g03 $$$$ 1b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 46 48 0 0 0 0 0 0 0 0999 V2000 0.0012 0.0004 -0.1094 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.0086 1.1882 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5236 -1.4677 -0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5348 0.2804 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -1.8184 0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2047 -3.1239 0.5510 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4790 -4.1305 -0.0864 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2798 -3.8154 -0.7339 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1866 -2.5156 -0.7268 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0865 1.4213 -0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4452 1.6681 -0.7300 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 0.7861 -0.0849 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8104 -0.3475 0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4416 -0.5884 0.5164 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2709 1.0951 -0.7269 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1646 2.1479 -0.7347 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8399 3.3444 -0.0871 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 3.4715 0.5511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7119 2.4073 0.5179 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 -5.4242 -0.1257 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0700 -5.7842 0.5132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7717 4.3191 -0.1276 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4804 5.5483 0.5100 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6287 1.1045 -0.1246 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5475 0.2343 0.5088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3089 -1.0480 1.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1307 -3.3460 1.0638 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2654 -4.6096 -1.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1212 -2.2948 -1.2314 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4275 2.1209 -1.2265 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8598 2.5387 -1.2240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4661 -1.0391 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0652 -1.4776 1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5457 0.1747 -1.2312 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1247 2.0718 -1.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3365 4.3846 1.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2452 2.5263 1.0149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1923 -6.8541 0.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0296 -5.5715 1.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9208 -5.2585 0.0719 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3459 6.1885 0.3583 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3184 5.4084 1.5820 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 6.0221 0.0697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5343 0.6664 0.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3433 0.1556 1.5797 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5198 -0.7625 0.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 19 2 0 0 0 0 3 5 2 0 0 0 0 4 14 2 0 0 0 0 5 6 1 0 0 0 0 5 26 1 0 0 0 0 6 27 1 0 0 0 0 7 6 2 0 0 0 0 8 9 2 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 32 1 0 0 0 0 14 13 1 0 0 0 0 14 33 1 0 0 0 0 15 2 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 36 1 0 0 0 0 19 18 1 0 0 0 0 19 37 1 0 0 0 0 20 7 1 0 0 0 0 20 21 1 0 0 0 0 21 39 1 0 0 0 0 22 17 1 0 0 0 0 22 23 1 0 0 0 0 23 42 1 0 0 0 0 24 12 1 0 0 0 0 24 25 1 0 0 0 0 25 45 1 0 0 0 0 28 8 1 0 0 0 0 29 9 1 0 0 0 0 30 10 1 0 0 0 0 31 11 1 0 0 0 0 34 15 1 0 0 0 0 35 16 1 0 0 0 0 38 21 1 0 0 0 0 40 21 1 0 0 0 0 41 23 1 0 0 0 0 43 23 1 0 0 0 0 44 25 1 0 0 0 0 46 25 1 0 0 0 0 M END > g03 $$$$ 1c_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 44 46 0 0 0 0 0 0 0 0999 V2000 0.0141 0.0404 0.9126 B 0 0 0 0 0 0 0 0 0 0 0 0 1.4011 0.7411 0.4142 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0679 -1.5066 0.4024 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3047 0.8565 0.4236 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7589 -2.4697 1.1514 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8948 -3.7855 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3460 -4.2080 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3407 -3.2641 -1.2487 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4791 -1.9493 -0.8065 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7133 0.8640 -0.9189 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8256 1.5726 -1.3534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6023 2.3111 -0.4563 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2145 2.3123 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0911 1.6020 1.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4935 1.8660 -0.4068 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7223 2.4116 -0.7866 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9199 1.8562 -0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8483 0.7324 0.4787 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6225 0.1936 0.8417 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4742 -5.6362 -0.9420 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2487 2.4336 -0.7525 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8171 3.0634 -0.9247 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0283 0.0265 2.3762 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2054 -2.1763 2.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4383 -4.5011 1.3345 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7773 -3.5656 -2.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0350 -1.2473 -1.4241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1372 0.2960 -1.6468 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1048 1.5537 -2.4034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8004 2.8791 1.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8202 1.6331 2.3563 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5836 2.3407 -0.7638 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7494 3.2873 -1.4290 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7691 0.2792 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6038 -0.6870 1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2083 -6.2895 -0.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4851 -6.0153 -0.7786 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2402 -5.7342 -2.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8388 2.7159 0.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8406 1.7103 -1.3190 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1191 3.3215 -1.3730 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5776 3.7257 -1.7598 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5982 2.3809 -1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2362 3.6703 -0.1207 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 19 2 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 4 14 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 6 2 0 0 0 0 8 9 2 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 30 1 0 0 0 0 14 31 1 0 0 0 0 15 2 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 34 1 0 0 0 0 18 19 1 0 0 0 0 19 35 1 0 0 0 0 20 37 1 0 0 0 0 20 7 1 0 0 0 0 20 36 1 0 0 0 0 21 17 1 0 0 0 0 21 39 1 0 0 0 0 22 12 1 0 0 0 0 22 44 1 0 0 0 0 26 8 1 0 0 0 0 27 9 1 0 0 0 0 28 10 1 0 0 0 0 29 11 1 0 0 0 0 32 15 1 0 0 0 0 33 16 1 0 0 0 0 38 20 1 0 0 0 0 40 21 1 0 0 0 0 41 21 1 0 0 0 0 42 22 1 0 0 0 0 43 22 1 0 0 0 0 M END > g03 $$$$ 1c.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 43 45 0 0 0 0 0 0 0 0999 V2000 0.0013 0.0005 0.0035 B 0 0 0 0 0 0 0 0 0 0 0 0 1.5386 0.2706 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5340 -1.4658 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0015 1.1966 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1651 -2.5061 0.6376 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3187 -3.8066 0.6532 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5101 -4.1347 0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2119 -3.1145 -0.6401 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7414 -1.8093 -0.6272 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2501 1.1114 0.6425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1357 2.1788 0.6578 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 3.3734 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5971 3.4708 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 2.4119 -0.6323 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0890 1.3971 0.6364 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4569 1.6292 0.6524 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3378 0.7611 0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8061 -0.3572 -0.6391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4406 -0.6030 -0.6271 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0095 -5.5493 -0.0220 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8124 1.0365 -0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8071 4.5104 -0.0199 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0981 -2.2843 1.1456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2331 -4.5842 1.1714 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1413 -3.3509 -1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3149 -1.0369 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5210 0.1936 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 2.0898 1.1798 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3410 4.3924 -1.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2537 2.5223 -1.1386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4297 2.0944 1.1431 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8539 2.4964 1.1701 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4762 -1.0439 -1.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0591 -1.4861 -1.1293 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6148 -6.0798 -0.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6922 -6.0972 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0980 -5.5834 -0.0847 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1285 1.5771 0.8737 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3863 0.1117 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0738 1.6521 -0.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5370 4.3727 -0.8224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3625 4.5730 0.9170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3034 5.4621 -0.1928 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 15 2 0 0 0 0 3 1 1 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 4 10 2 0 0 0 0 5 6 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 7 6 2 0 0 0 0 8 9 2 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 11 1 0 0 0 0 10 27 1 0 0 0 0 11 28 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 4 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 16 2 0 0 0 0 18 19 2 0 0 0 0 18 17 1 0 0 0 0 19 2 1 0 0 0 0 20 7 1 0 0 0 0 20 36 1 0 0 0 0 21 17 1 0 0 0 0 21 38 1 0 0 0 0 22 12 1 0 0 0 0 22 42 1 0 0 0 0 25 8 1 0 0 0 0 26 9 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 33 18 1 0 0 0 0 34 19 1 0 0 0 0 35 20 1 0 0 0 0 37 20 1 0 0 0 0 39 21 1 0 0 0 0 40 21 1 0 0 0 0 41 22 1 0 0 0 0 43 22 1 0 0 0 0 M END > g03 $$$$ 1d_2d.log OpenBabel04202011593D Gaussian 16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichloromethane) 45 48 0 0 0 0 0 0 0 0999 V2000 -0.6580 -0.5021 1.3351 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4739 -1.5688 1.2520 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1090 -2.0942 2.3571 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -1.4977 3.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0689 -0.3965 3.6776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4608 0.0752 2.5268 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0217 0.0173 -0.0596 B 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 1.4022 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0784 -1.1149 -0.5491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2421 0.2237 -1.0652 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3416 -2.3307 0.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3005 -3.2260 -0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0315 -2.9267 -1.5279 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8026 -1.7163 -2.1792 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8506 -0.8332 -1.6889 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4080 2.6593 -0.2226 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1509 3.8165 0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3525 3.7473 0.7038 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8092 2.5088 1.1489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0634 1.3647 0.8973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3054 -0.2767 -2.3687 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4101 -0.0573 -3.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4961 0.6715 -2.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4682 1.1747 -1.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3602 0.9487 -0.6212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6018 -1.9872 0.2620 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7541 -2.9535 2.2414 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3956 -1.8847 4.4798 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8839 0.1058 4.6166 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 0.9360 2.5435 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8049 -2.6024 0.9927 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4757 -4.1565 0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7761 -3.6194 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3729 -1.4602 -3.0649 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7020 0.1156 -2.1986 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5223 2.7461 -0.7733 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7887 4.7716 -0.3506 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 4.6437 0.8879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7503 2.4366 1.6823 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4444 0.4050 1.2387 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4793 -0.8616 -2.7585 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4209 -0.4632 -4.1968 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3565 0.8427 -3.3620 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 1.7422 -1.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3605 1.3509 0.3900 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 5 29 1 0 0 0 0 6 30 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 7 1 1 0 0 0 0 8 20 2 0 0 0 0 9 7 1 0 0 0 0 9 11 2 0 0 0 0 10 25 1 0 0 0 0 10 7 1 0 0 0 0 11 31 1 0 0 0 0 12 11 1 0 0 0 0 12 32 1 0 0 0 0 13 12 2 0 0 0 0 14 15 2 0 0 0 0 14 13 1 0 0 0 0 15 9 1 0 0 0 0 16 17 2 0 0 0 0 16 8 1 0 0 0 0 17 18 1 0 0 0 0 18 38 1 0 0 0 0 18 19 2 0 0 0 0 19 39 1 0 0 0 0 20 19 1 0 0 0 0 20 40 1 0 0 0 0 21 10 2 0 0 0 0 22 23 2 0 0 0 0 22 21 1 0 0 0 0 23 24 1 0 0 0 0 24 44 1 0 0 0 0 24 25 2 0 0 0 0 25 45 1 0 0 0 0 26 2 1 0 0 0 0 27 3 1 0 0 0 0 33 13 1 0 0 0 0 34 14 1 0 0 0 0 35 15 1 0 0 0 0 36 16 1 0 0 0 0 37 17 1 0 0 0 0 41 21 1 0 0 0 0 42 22 1 0 0 0 0 43 23 1 0 0 0 0 M END > g03 $$$$ 1d_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 35 37 0 0 0 0 0 0 0 0999 V2000 0.0487 -0.0009 0.7334 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7657 -1.3129 0.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7433 1.3246 0.2163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6172 -0.0119 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5727 2.0604 1.0703 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3074 3.1576 0.6232 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2327 3.5535 -0.7072 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4134 2.8417 -1.5805 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6851 1.7511 -1.1183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3343 -1.2065 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6967 -1.2258 -0.1673 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3933 -0.0310 -0.3165 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7126 1.1733 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3500 1.1727 0.1170 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6228 -2.0191 1.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3747 -3.1062 0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 -3.5214 -0.6983 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4446 -2.8386 -1.5695 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6995 -1.7573 -1.1117 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0290 -0.0025 2.1939 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6462 1.7665 2.1129 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9393 3.7040 1.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8018 4.4056 -1.0604 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 3.1410 -2.6206 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0445 1.2147 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8111 -2.1524 0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2152 -2.1722 -0.2751 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4533 -0.0383 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2435 2.1126 -0.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8395 2.1257 0.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7036 -1.7103 2.1063 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 -3.6302 1.3160 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8719 -4.3665 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3650 -3.1533 -2.6045 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0388 -1.2440 -1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 1 1 0 0 0 0 2 15 2 0 0 0 0 3 1 1 0 0 0 0 3 5 2 0 0 0 0 4 1 1 0 0 0 0 5 21 1 0 0 0 0 6 5 1 0 0 0 0 6 22 1 0 0 0 0 7 6 2 0 0 0 0 8 9 2 0 0 0 0 8 7 1 0 0 0 0 9 3 1 0 0 0 0 10 26 1 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 14 4 2 0 0 0 0 15 31 1 0 0 0 0 16 15 1 0 0 0 0 16 32 1 0 0 0 0 17 16 2 0 0 0 0 18 19 2 0 0 0 0 18 17 1 0 0 0 0 19 2 1 0 0 0 0 23 7 1 0 0 0 0 24 8 1 0 0 0 0 25 9 1 0 0 0 0 27 11 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 33 17 1 0 0 0 0 34 18 1 0 0 0 0 35 19 1 0 0 0 0 M END > g03 $$$$ 1d.log OpenBabel04202011593D Gaussian 16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichloromethane) 34 36 0 0 0 0 0 0 0 0999 V2000 0.0002 0.0004 0.0004 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.2323 0.9603 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2152 -1.5468 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4479 0.5873 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3178 -2.1305 -0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5045 -3.5067 -0.6612 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 -4.3356 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4894 -3.7844 0.6614 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 -2.4096 0.6452 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7447 1.7994 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0337 2.3164 0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0575 1.6450 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 0.4501 -0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5048 -0.0762 -0.6444 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4301 0.6107 0.6450 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5230 1.4676 0.6607 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4543 2.6898 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 3.0561 -0.6618 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1871 2.2070 -0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0313 -1.4923 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3535 -3.9337 -1.1814 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7532 -5.4087 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1893 -4.4272 1.1816 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5469 -1.9906 1.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9516 2.3356 1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 3.2440 1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0616 2.0522 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5842 -0.0717 -1.1808 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3086 -1.0134 -1.1545 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4971 -0.3441 1.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4296 1.1825 1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3093 3.3553 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2320 4.0047 -1.1823 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2776 2.5063 -1.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 1 1 0 0 0 0 2 15 2 0 0 0 0 3 1 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 22 1 0 0 0 0 7 8 2 0 0 0 0 8 23 1 0 0 0 0 9 8 1 0 0 0 0 9 24 1 0 0 0 0 10 11 1 0 0 0 0 10 25 1 0 0 0 0 11 26 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 4 1 0 0 0 0 15 16 1 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 16 2 0 0 0 0 18 19 2 0 0 0 0 18 17 1 0 0 0 0 19 2 1 0 0 0 0 20 5 1 0 0 0 0 21 6 1 0 0 0 0 27 12 1 0 0 0 0 28 13 1 0 0 0 0 29 14 1 0 0 0 0 32 17 1 0 0 0 0 33 18 1 0 0 0 0 34 19 1 0 0 0 0 M END > g03 $$$$ 1e_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 35 37 0 0 0 0 0 0 0 0999 V2000 -0.0107 -0.0401 0.8879 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 1.5085 0.3779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3266 -0.8246 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3831 -0.7721 0.3927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7347 -0.8148 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8661 -1.4914 -1.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6134 -2.1897 -0.4579 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2686 -2.2344 0.8770 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1240 -1.5507 1.2862 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4459 -1.8968 -0.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6559 -2.4804 -0.8132 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8250 -1.9218 -0.3425 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8320 -0.8115 0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6096 -0.2513 0.8335 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5268 1.9322 -0.8331 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4322 3.2481 -1.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 4.1607 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7999 3.8081 0.7221 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6948 2.4834 1.1360 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7222 -2.8493 -0.8726 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3271 5.4463 -0.9047 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0079 -2.4764 -0.6991 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0210 -0.0272 2.3481 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1482 -0.2582 -1.6721 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1735 -1.4792 -2.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8831 -2.7918 1.5738 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8471 -1.5848 2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5258 -2.3442 -0.7972 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6953 -3.3520 -1.4555 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7738 -0.4044 0.8309 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6057 0.6266 1.4742 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0628 1.2152 -1.4494 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8685 3.5676 -2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3098 4.5573 1.3159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 2.1983 2.0830 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 1 1 0 0 0 0 2 19 2 0 0 0 0 3 1 1 0 0 0 0 3 9 2 0 0 0 0 4 14 2 0 0 0 0 4 1 1 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 9 27 1 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 13 14 1 0 0 0 0 14 31 1 0 0 0 0 15 2 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 7 1 0 0 0 0 21 17 1 0 0 0 0 22 12 1 0 0 0 0 24 5 1 0 0 0 0 25 6 1 0 0 0 0 28 10 1 0 0 0 0 29 11 1 0 0 0 0 32 15 1 0 0 0 0 33 16 1 0 0 0 0 M END > g03 $$$$ 1e.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 34 36 0 0 0 0 0 0 0 0999 V2000 -0.0007 -0.0008 0.0009 B 0 0 0 0 0 0 0 0 0 0 0 0 1.0691 -1.1369 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5199 -0.3577 0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4497 1.4933 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4636 0.4643 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8151 0.1504 -0.6594 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2275 -0.9940 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3492 -1.8351 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9993 -1.5141 0.6385 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 1.9006 -0.6431 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0333 3.2281 -0.6646 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2517 4.1561 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0875 3.8148 0.6641 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3094 2.4854 0.6435 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8302 -2.3664 -0.6360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7789 -3.3786 -0.6566 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9763 -3.1612 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2645 -1.9788 0.6580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -0.9715 0.6372 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5356 -1.3020 -0.0023 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8979 -4.1393 0.0003 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6398 5.4428 -0.0008 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.1292 1.3625 -1.1448 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5421 0.7724 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7237 -2.7160 1.1632 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3008 -2.1696 1.1466 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2387 1.1628 -1.1540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9327 3.5476 -1.1750 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4856 4.5785 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2238 2.2067 1.1553 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1148 -2.5278 -1.1426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6047 -4.3203 -1.1611 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2146 -1.8611 1.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5277 -0.0377 1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 19 2 0 0 0 0 3 1 1 0 0 0 0 3 9 2 0 0 0 0 4 1 1 0 0 0 0 4 14 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 25 1 0 0 0 0 9 8 1 0 0 0 0 9 26 1 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 2 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 33 1 0 0 0 0 19 18 1 0 0 0 0 19 34 1 0 0 0 0 20 7 1 0 0 0 0 21 17 1 0 0 0 0 22 12 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 27 10 1 0 0 0 0 28 11 1 0 0 0 0 31 15 1 0 0 0 0 32 16 1 0 0 0 0 M END > g03 $$$$ 1f_3a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 40 42 0 0 0 0 0 0 0 0999 V2000 0.0033 -0.0037 2.2249 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.0002 0.6335 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3214 1.5245 0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4825 -0.4829 0.1959 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1586 -1.0403 0.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2126 0.1581 -0.8076 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4594 -0.3028 -1.2235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9945 -1.4270 -0.6181 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3060 -2.0978 0.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0615 -1.6211 0.7724 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3632 2.5954 0.7852 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1551 3.9119 0.3964 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7570 4.1725 -0.6170 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4513 3.1464 -1.2349 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2287 1.8359 -0.8192 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -1.9924 -0.8119 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9923 -2.8403 -1.2290 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2338 -2.7402 -0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4700 -1.8083 0.3771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4340 -0.9708 0.7676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0292 5.8122 -1.1161 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5508 -2.0094 -1.1180 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.5175 -3.7954 -1.1247 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0077 -0.0101 3.3692 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0138 -0.0191 4.8115 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8047 1.0428 -1.2857 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0098 0.2064 -2.0049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7386 -2.9778 0.8430 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5218 -2.1607 1.5460 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0897 2.3980 1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6916 4.7270 0.8661 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1572 3.3679 -2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7819 1.0397 -1.3067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0016 -2.0823 -1.2890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8269 -3.5712 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4485 -1.7415 0.8360 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6305 -0.2339 1.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0060 -0.1433 5.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6313 -0.8453 5.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4210 0.9237 5.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 1 1 0 0 0 0 3 2 1 0 0 0 0 3 11 2 0 0 0 0 4 2 1 0 0 0 0 4 10 2 0 0 0 0 5 2 1 0 0 0 0 5 20 2 0 0 0 0 6 4 1 0 0 0 0 7 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 12 11 1 0 0 0 0 12 31 1 0 0 0 0 13 12 2 0 0 0 0 14 15 2 0 0 0 0 14 13 1 0 0 0 0 15 3 1 0 0 0 0 16 5 1 0 0 0 0 17 16 2 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 19 20 1 0 0 0 0 19 36 1 0 0 0 0 20 37 1 0 0 0 0 21 13 1 0 0 0 0 22 8 1 0 0 0 0 23 18 1 0 0 0 0 24 25 1 0 0 0 0 25 39 1 0 0 0 0 25 38 1 0 0 0 0 25 40 1 0 0 0 0 26 6 1 0 0 0 0 27 7 1 0 0 0 0 32 14 1 0 0 0 0 33 15 1 0 0 0 0 34 16 1 0 0 0 0 35 17 1 0 0 0 0 M RAD 2 1 2 24 3 M END > g03 $$$$ 1f_4b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 68 73 0 0 0 0 0 0 0 0999 V2000 0.0003 0.0060 1.1835 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 -0.0019 -0.8971 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.3998 0.7125 -1.3028 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0778 -1.5721 -1.2947 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3197 0.8482 -1.3005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1357 -2.1062 -2.0395 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2377 -3.4638 -2.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2554 -4.3258 -1.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8361 -3.8446 -1.1658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 -2.4853 -0.8958 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3885 0.0594 -2.0476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6166 0.6456 -2.3426 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8765 1.9274 -1.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 2.6364 -1.1812 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6994 2.0280 -0.9077 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 0.4444 -0.9030 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7451 1.1886 -1.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6175 2.3728 -1.8889 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3799 2.7941 -2.3434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2541 2.0300 -2.0473 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4091 2.6652 -2.2280 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.3769 -6.0230 -2.2109 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.0283 3.3219 -2.2308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4508 -0.8113 1.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7298 -0.3883 1.5052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8577 -1.0400 1.9813 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7274 -2.1234 2.8456 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4643 -2.5369 3.2462 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3307 -1.8829 2.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4351 -0.8406 1.8878 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3106 -0.1966 2.7615 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4475 -0.8494 3.2270 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7174 -2.1520 2.8306 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8373 -2.8107 1.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7046 -2.1624 1.5073 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0174 1.6759 1.8799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0332 2.5639 1.5012 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 3.8713 1.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0170 4.3126 2.8092 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9824 3.4337 3.2038 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9814 2.1202 2.7458 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9170 -1.4532 -2.4091 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0724 -3.8466 -2.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6114 -4.5240 -0.8340 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7801 -2.1296 -0.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2106 -0.9442 -2.4147 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3628 0.1107 -2.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1204 3.6475 -0.8515 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9613 2.6046 -0.3612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7304 -0.4821 -0.3531 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7207 0.8560 -0.8446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2949 3.7068 -2.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2978 2.3814 -2.4157 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8474 0.4570 0.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8396 -0.7017 1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6086 -2.6364 3.2101 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3540 -3.3705 3.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3548 -2.2167 3.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1155 0.8177 3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1201 -0.3340 3.9011 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6054 -2.6570 3.1899 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0328 -3.8316 1.6735 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0265 -2.6908 0.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8323 2.2334 0.8478 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8225 4.5462 1.6627 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0125 5.3360 3.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7678 3.7650 3.8715 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7672 1.4492 3.0671 H 0 0 0 0 0 0 0 0 0 0 0 0 1 36 1 0 0 0 0 1 30 1 0 0 0 0 1 24 1 0 0 0 0 2 1 1 0 0 0 0 3 15 2 0 0 0 0 3 2 1 0 0 0 0 4 2 1 0 0 0 0 4 10 2 0 0 0 0 5 16 2 0 0 0 0 5 2 1 0 0 0 0 6 4 1 0 0 0 0 7 6 2 0 0 0 0 7 8 1 0 0 0 0 8 9 2 0 0 0 0 9 10 1 0 0 0 0 9 44 1 0 0 0 0 10 45 1 0 0 0 0 11 3 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 48 1 0 0 0 0 15 49 1 0 0 0 0 16 50 1 0 0 0 0 17 16 1 0 0 0 0 17 51 1 0 0 0 0 18 17 2 0 0 0 0 19 20 2 0 0 0 0 19 18 1 0 0 0 0 20 5 1 0 0 0 0 21 13 1 0 0 0 0 22 8 1 0 0 0 0 23 18 1 0 0 0 0 24 29 1 0 0 0 0 25 24 2 0 0 0 0 25 26 1 0 0 0 0 26 27 2 0 0 0 0 27 56 1 0 0 0 0 27 28 1 0 0 0 0 28 57 1 0 0 0 0 29 58 1 0 0 0 0 29 28 2 0 0 0 0 30 31 1 0 0 0 0 31 59 1 0 0 0 0 31 32 2 0 0 0 0 32 60 1 0 0 0 0 33 61 1 0 0 0 0 33 32 1 0 0 0 0 34 33 2 0 0 0 0 35 30 2 0 0 0 0 35 34 1 0 0 0 0 36 41 1 0 0 0 0 37 36 2 0 0 0 0 37 38 1 0 0 0 0 38 39 2 0 0 0 0 39 66 1 0 0 0 0 39 40 1 0 0 0 0 40 67 1 0 0 0 0 41 68 1 0 0 0 0 41 40 2 0 0 0 0 42 6 1 0 0 0 0 43 7 1 0 0 0 0 46 11 1 0 0 0 0 47 12 1 0 0 0 0 52 19 1 0 0 0 0 53 20 1 0 0 0 0 54 25 1 0 0 0 0 55 26 1 0 0 0 0 62 34 1 0 0 0 0 63 35 1 0 0 0 0 64 37 1 0 0 0 0 65 38 1 0 0 0 0 M END > g03 $$$$ 1f_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 35 37 0 0 0 0 0 0 0 0999 V2000 -0.0459 -0.0450 1.0278 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3128 1.4642 0.5271 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5266 -0.4953 0.5068 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1222 -1.0673 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6252 0.3160 0.8285 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9269 -0.0089 0.4703 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1498 -1.1804 -0.2411 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1016 -2.0158 -0.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8070 -1.6645 -0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8361 -1.8588 1.4480 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -2.7358 1.0399 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1394 -2.8304 -0.3083 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4589 -2.0664 -1.2465 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4674 -1.1977 -0.8086 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0704 1.9631 -0.7238 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2914 3.2324 -1.1644 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0502 4.0383 -0.3300 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4476 3.5951 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0774 2.3181 1.3314 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7715 -1.6021 -0.7052 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5051 5.6315 -0.8590 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.3877 -3.9205 -0.8363 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 -0.0383 2.4849 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4552 1.2373 1.3794 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7594 0.6329 0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2939 -2.9277 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9965 -2.3346 -0.4743 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6064 -1.7919 2.5060 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3813 -3.3386 1.7588 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7067 -2.1512 -2.2976 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9413 -0.6011 -1.5499 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6792 1.3457 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0165 3.5970 -2.1369 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0367 4.2403 1.5629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3942 1.9760 2.3116 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 1 1 0 0 0 0 2 19 2 0 0 0 0 3 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 4 10 2 0 0 0 0 5 24 1 0 0 0 0 6 25 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 3 2 0 0 0 0 10 28 1 0 0 0 0 11 10 1 0 0 0 0 11 29 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 4 1 0 0 0 0 15 2 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 7 1 0 0 0 0 21 17 1 0 0 0 0 22 12 1 0 0 0 0 26 8 1 0 0 0 0 27 9 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 32 15 1 0 0 0 0 33 16 1 0 0 0 0 M END > g03 $$$$ 1f.log OpenBabel04202011593D Gaussian 16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichloromethane) 34 36 0 0 0 0 0 0 0 0999 V2000 0.0002 0.0040 0.0004 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.3377 0.8081 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 0.7581 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0287 -1.5568 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 1.9993 -0.6378 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7330 2.6693 -0.6573 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8174 2.1054 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7127 0.8880 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 0.2214 0.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9717 -2.3064 -0.6387 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9475 -3.6932 -0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0811 -4.3526 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0842 -3.6555 0.6587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0563 -2.2687 0.6396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4432 2.0543 0.6382 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6320 2.7689 0.6572 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7364 2.2455 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6769 1.0247 -0.6582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4862 0.3134 -0.6386 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3335 2.9379 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.2206 3.1338 -0.0005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1135 -6.0821 -0.0006 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.6707 2.4449 -1.1465 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8414 3.6173 -1.1683 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5715 0.4719 1.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4182 -0.7330 1.1482 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7799 -1.7930 -1.1477 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7155 -4.2591 -1.1698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8728 -4.1925 1.1697 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8449 -1.7256 1.1486 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 2.4681 1.1468 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7050 3.7205 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5506 0.6405 -1.1686 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4435 -0.6433 -1.1472 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 2 1 1 0 0 0 0 2 15 2 0 0 0 0 3 9 2 0 0 0 0 4 14 2 0 0 0 0 5 3 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 25 1 0 0 0 0 9 8 1 0 0 0 0 9 26 1 0 0 0 0 10 4 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 14 13 1 0 0 0 0 14 30 1 0 0 0 0 15 16 1 0 0 0 0 15 31 1 0 0 0 0 16 32 1 0 0 0 0 17 16 2 0 0 0 0 18 19 2 0 0 0 0 18 17 1 0 0 0 0 19 2 1 0 0 0 0 20 7 1 0 0 0 0 21 17 1 0 0 0 0 22 12 1 0 0 0 0 23 5 1 0 0 0 0 24 6 1 0 0 0 0 27 10 1 0 0 0 0 28 11 1 0 0 0 0 33 18 1 0 0 0 0 34 19 1 0 0 0 0 M END > g03 $$$$ 1g_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 35 37 0 0 0 0 0 0 0 0999 V2000 0.0014 -0.0031 0.6344 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -0.8297 0.1825 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0412 1.5782 0.1848 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 -0.7560 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1417 3.7712 0.5176 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2268 4.3471 -0.3416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7611 3.6141 -0.9611 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8106 2.2560 -0.6758 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5534 -1.8231 -0.6854 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7541 -2.4573 -0.9749 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8817 -1.9758 -0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8395 -0.9061 0.5252 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5970 -0.3407 0.7491 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7099 -2.8677 0.5231 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6584 -2.3636 -0.3446 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5063 -1.1470 -0.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3518 -0.4308 -0.6865 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 5.6667 -0.5881 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -3.0895 -0.5901 F 0 0 0 0 0 0 0 0 0 0 0 0 5.0664 -2.5616 -0.5979 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7798 1.5753 -1.3243 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2355 0.7444 -1.3416 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5798 0.7323 1.5659 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4794 -2.3127 -1.3414 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5936 -2.0806 0.7429 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6564 -2.6083 1.5561 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0111 2.4118 0.7377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9412 1.8573 1.5414 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0005 -0.0037 2.0809 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9268 4.3472 0.9871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4677 4.0694 -1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7965 -3.2893 -1.6640 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7306 -0.5208 1.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8252 -3.8312 0.9996 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2482 -0.7626 -1.6588 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 1 1 0 0 0 0 2 25 2 0 0 0 0 3 1 1 0 0 0 0 3 27 2 0 0 0 0 4 1 1 0 0 0 0 4 13 2 0 0 0 0 5 27 1 0 0 0 0 5 30 1 0 0 0 0 6 5 2 0 0 0 0 7 8 2 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 13 23 1 0 0 0 0 14 25 1 0 0 0 0 14 34 1 0 0 0 0 15 14 2 0 0 0 0 16 17 2 0 0 0 0 16 15 1 0 0 0 0 17 2 1 0 0 0 0 18 6 1 0 0 0 0 19 15 1 0 0 0 0 20 11 1 0 0 0 0 21 8 1 0 0 0 0 22 17 1 0 0 0 0 24 9 1 0 0 0 0 25 26 1 0 0 0 0 27 28 1 0 0 0 0 31 7 1 0 0 0 0 32 10 1 0 0 0 0 35 16 1 0 0 0 0 M END > g03 $$$$ 1g.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 34 36 0 0 0 0 0 0 0 0999 V2000 -0.0004 -0.0003 -0.0001 B 0 0 0 0 0 0 0 0 0 0 0 0 1.0668 -1.1429 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 1.4952 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5236 -0.3529 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1447 3.8326 0.7162 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2750 4.1781 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0199 3.2601 -0.7159 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5886 1.9499 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4833 0.3990 -0.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8336 0.1174 -0.7187 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 -0.9847 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 -1.7893 0.7183 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0557 -1.4498 0.6835 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2469 -2.0414 0.7167 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9821 -3.1926 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8150 -3.3788 -0.7169 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8953 -2.3509 -0.6819 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6647 5.4549 -0.0005 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -4.1678 -0.0013 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5572 -1.2854 0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3103 1.0662 -1.3840 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2307 -2.5346 -1.3844 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2244 -2.2293 1.3882 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0784 1.4646 -1.3886 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2836 -1.0541 0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5437 0.0567 1.3855 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2291 2.5048 0.6825 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3211 2.1749 1.3852 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4212 4.5641 1.2758 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8974 3.5506 -1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5237 0.7309 -1.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7435 -2.6434 1.2801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1629 -1.9170 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6289 -4.2838 -1.2778 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 25 2 0 0 0 0 3 27 2 0 0 0 0 4 1 1 0 0 0 0 4 13 2 0 0 0 0 5 29 1 0 0 0 0 6 5 2 0 0 0 0 7 8 2 0 0 0 0 7 6 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 20 1 0 0 0 0 11 12 2 0 0 0 0 12 32 1 0 0 0 0 13 12 1 0 0 0 0 13 23 1 0 0 0 0 14 33 1 0 0 0 0 15 14 2 0 0 0 0 16 17 2 0 0 0 0 16 15 1 0 0 0 0 17 2 1 0 0 0 0 18 6 1 0 0 0 0 19 15 1 0 0 0 0 21 8 1 0 0 0 0 22 17 1 0 0 0 0 24 9 1 0 0 0 0 25 14 1 0 0 0 0 25 26 1 0 0 0 0 27 5 1 0 0 0 0 27 28 1 0 0 0 0 30 7 1 0 0 0 0 31 10 1 0 0 0 0 34 16 1 0 0 0 0 M END > g03 $$$$ 1h_7b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 48 51 0 0 0 0 0 0 0 0999 V2000 -1.0447 0.0389 1.0316 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1856 -0.0119 0.0453 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.1742 -1.0349 -1.1542 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4108 -0.5171 0.9674 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4094 1.5067 -0.4666 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4115 -1.3497 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4924 -1.7060 1.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6105 -1.2609 2.5492 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6186 -0.4356 3.0544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5375 -0.0606 2.2845 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2314 -0.6445 -2.4926 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5483 -1.5629 -3.4784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8265 -2.8808 -3.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7751 -3.2717 -1.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4511 -2.3741 -0.8441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6714 1.8827 -0.9401 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8785 3.1411 -1.4664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8537 4.0712 -1.5324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3928 3.7052 -1.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6221 2.4464 -0.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1350 -3.7575 -4.1224 F 0 0 0 0 0 0 0 0 0 0 0 0 4.6503 -1.6178 3.3031 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0658 5.2881 -2.0320 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0451 -4.5503 -1.5537 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.5999 -1.1962 -4.7637 F 0 0 0 0 0 0 0 0 0 0 0 0 2.7442 -0.0096 4.3175 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4555 -2.5015 0.7642 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3777 4.6091 -1.1194 F 0 0 0 0 0 0 0 0 0 0 0 0 3.0814 3.5039 -1.9250 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2375 -0.1083 0.6990 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3194 0.0095 1.6338 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4755 -0.3334 -0.3450 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6203 -0.1605 1.1443 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6964 -0.0524 2.0093 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4673 0.2223 3.3538 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1705 0.3913 3.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0924 0.2865 2.9905 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 -1.7340 -0.5527 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7987 0.5984 2.7270 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0286 0.3770 -2.7942 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4114 -2.7332 0.1796 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5111 1.1965 -0.9088 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6270 2.2375 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7673 -0.3730 0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7064 -0.1802 1.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3075 0.3062 4.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0147 0.6038 4.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0787 0.4122 3.3499 H 0 0 0 0 0 0 0 0 0 0 0 0 2 4 1 0 0 0 0 2 1 1 0 0 0 0 3 15 1 0 0 0 0 3 2 1 0 0 0 0 4 10 1 0 0 0 0 5 2 1 0 0 0 0 6 4 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 22 1 0 0 0 0 9 26 1 0 0 0 0 10 39 1 0 0 0 0 10 9 2 0 0 0 0 11 3 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 24 1 0 0 0 0 14 15 2 0 0 0 0 15 41 1 0 0 0 0 16 42 1 0 0 0 0 16 5 2 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 5 1 0 0 0 0 20 43 1 0 0 0 0 21 13 1 0 0 0 0 23 18 1 0 0 0 0 25 12 1 0 0 0 0 27 7 1 0 0 0 0 28 19 1 0 0 0 0 29 17 1 0 0 0 0 30 1 1 0 0 0 0 30 31 1 0 0 0 0 31 37 1 0 0 0 0 32 30 1 0 0 0 0 33 31 2 0 0 0 0 33 34 1 0 0 0 0 34 35 2 0 0 0 0 35 36 1 0 0 0 0 35 46 1 0 0 0 0 36 47 1 0 0 0 0 37 48 1 0 0 0 0 37 36 2 0 0 0 0 38 6 1 0 0 0 0 40 11 1 0 0 0 0 44 33 1 0 0 0 0 45 34 1 0 0 0 0 M RAD 1 30 2 M END > g03 $$$$ 1h_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 35 37 0 0 0 0 0 0 0 0999 V2000 0.0011 0.0021 -0.9936 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7348 -1.3626 -0.4898 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4787 -1.9538 0.7518 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 -3.0871 1.1474 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1100 -3.6773 0.3304 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3622 -3.0990 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6947 -1.9629 -1.3126 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -3.6574 2.3374 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7579 -4.7804 0.7168 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2795 -3.6821 -1.6891 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8133 1.3196 -0.4857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4426 1.3914 0.7616 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0829 2.5477 1.1626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1322 3.6630 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5167 3.5940 -0.8934 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8652 2.4503 -1.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6870 2.6211 2.3583 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7631 4.7739 0.7373 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.5746 4.6794 -1.6799 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5508 0.0466 -0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9281 0.5356 0.7659 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2499 0.5088 1.1653 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2412 0.0118 0.3380 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8737 -0.4654 -0.9089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5572 -0.4549 -1.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6146 0.9742 2.3695 F 0 0 0 0 0 0 0 0 0 0 0 0 5.5192 0.0001 0.7287 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8437 -0.9387 -1.7060 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0009 0.0039 -2.4396 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2649 -1.5467 1.4292 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9286 -1.5502 -2.2870 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4527 0.5434 1.4389 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 2.4483 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 0.9540 1.4520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3232 -0.8407 -2.3083 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 20 1 0 0 0 0 1 11 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 30 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 6 2 0 0 0 0 7 2 1 0 0 0 0 10 6 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 13 17 1 0 0 0 0 14 18 1 0 0 0 0 14 13 2 0 0 0 0 15 14 1 0 0 0 0 16 15 2 0 0 0 0 16 11 1 0 0 0 0 19 15 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 34 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 24 23 1 0 0 0 0 25 24 2 0 0 0 0 25 20 1 0 0 0 0 28 24 1 0 0 0 0 29 1 1 0 0 0 0 31 7 1 0 0 0 0 33 16 1 0 0 0 0 35 25 1 0 0 0 0 M END > g03 $$$$ 1h.log OpenBabel04202011593D Gaussian 16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichloromethane) 34 36 0 0 0 0 0 0 0 0999 V2000 -0.0005 -0.0042 -0.0010 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0455 1.5560 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9507 2.3023 -0.6473 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8909 3.6793 -0.6539 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1283 4.3537 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1058 3.6197 0.6544 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0839 2.2416 0.6469 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8172 4.4059 -1.2831 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1675 5.6798 0.0011 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0736 4.2898 1.2841 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3756 -0.7431 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4873 -0.1846 0.6480 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6933 -0.8520 0.6555 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8431 -2.0645 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7509 -2.6122 -0.6540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5270 -1.9784 -0.6472 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7561 -0.3471 1.2859 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.0127 -2.6908 0.0003 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.9202 -3.7768 -1.2842 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3289 -0.8225 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4081 -2.0634 0.6474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5930 -2.7676 0.6549 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7152 -2.2856 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -1.0674 -0.6574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4712 -0.3308 -0.6508 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6942 -3.9390 1.2871 F 0 0 0 0 0 0 0 0 0 0 0 0 4.8464 -2.9787 0.0014 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -0.6258 -1.2882 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7705 1.8196 -1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8738 1.7109 1.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4203 0.7641 1.1668 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7006 -2.4488 -1.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5558 -2.4841 1.1674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4597 0.6195 -1.1708 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 11 1 0 0 0 0 2 7 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 9 1 0 0 0 0 5 6 2 0 0 0 0 6 10 1 0 0 0 0 7 6 1 0 0 0 0 7 30 1 0 0 0 0 8 4 1 0 0 0 0 11 12 2 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 13 17 1 0 0 0 0 14 13 2 0 0 0 0 15 16 2 0 0 0 0 15 14 1 0 0 0 0 16 11 1 0 0 0 0 18 14 1 0 0 0 0 19 15 1 0 0 0 0 20 1 1 0 0 0 0 20 21 2 0 0 0 0 21 22 1 0 0 0 0 21 33 1 0 0 0 0 22 26 1 0 0 0 0 23 27 1 0 0 0 0 23 22 2 0 0 0 0 24 25 2 0 0 0 0 24 23 1 0 0 0 0 25 20 1 0 0 0 0 28 24 1 0 0 0 0 29 3 1 0 0 0 0 32 16 1 0 0 0 0 34 25 1 0 0 0 0 M END > g03 $$$$ 1i_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 35 37 0 0 0 0 0 0 0 0999 V2000 -0.0927 -0.0574 -0.8923 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3745 1.4202 -0.3130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5073 2.0051 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0110 3.2344 -0.4752 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3759 3.9361 0.5330 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2561 3.3887 1.1296 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2149 2.1558 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1952 1.3664 -1.8233 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1010 3.7425 -1.0496 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8405 5.1176 0.9279 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3590 4.0511 2.1092 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2975 1.7003 1.3516 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0657 -1.1058 -0.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2932 -1.2549 0.9788 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2858 -2.0493 1.5190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1220 -2.7501 0.6662 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9393 -2.6358 -0.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9275 -1.8243 -1.1958 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4965 -0.6124 1.8484 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4441 -2.1548 2.8380 F 0 0 0 0 0 0 0 0 0 0 0 0 4.0869 -3.5238 1.1554 F 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 -3.3063 -1.5266 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8342 -1.7818 -2.5305 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 -0.4783 -0.4549 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6544 0.3761 -0.8297 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9946 0.1173 -0.6125 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3616 -1.0636 0.0098 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3782 -1.9528 0.3925 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0441 -1.6508 0.1509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3688 1.5434 -1.4253 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9331 0.9856 -0.9879 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.6433 -1.3383 0.2303 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7180 -3.0998 0.9803 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1720 -2.5928 0.5397 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 0.0230 -2.3131 F 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 7 12 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 18 13 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 29 2 0 0 0 0 25 26 2 0 0 0 0 25 24 1 0 0 0 0 26 27 1 0 0 0 0 27 32 1 0 0 0 0 27 28 2 0 0 0 0 28 33 1 0 0 0 0 29 28 1 0 0 0 0 29 34 1 0 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 35 1 1 0 0 0 0 M END > g03 $$$$ 1i.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 34 36 0 0 0 0 0 0 0 0999 V2000 -0.0002 0.0005 -0.0007 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.5284 0.3344 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0520 1.4291 -0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3999 1.7333 -0.7078 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2847 0.9376 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8125 -0.1555 0.7091 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4607 -0.4421 0.6884 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2520 2.2300 -1.3904 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.8523 2.7755 -1.3921 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.5741 1.2203 0.0025 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.6582 -0.9142 1.3935 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0678 -1.5040 1.3901 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -1.4901 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6118 -1.9097 0.6893 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0396 -3.2236 0.7096 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3303 -4.1785 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1995 -3.8098 -0.7100 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2115 -2.4905 -0.6900 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3335 -1.0388 1.3929 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1178 -3.5773 1.3963 F 0 0 0 0 0 0 0 0 0 0 0 0 1.7304 -5.4365 0.0007 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4760 -4.7223 -1.3959 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3040 -2.1980 -1.3938 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0536 1.1563 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2636 1.0615 -0.6888 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 2.0763 -0.7086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9551 3.2409 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7728 3.3789 0.7081 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8481 2.3521 0.6876 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5567 -0.0321 -1.3907 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3304 1.9458 -1.3924 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8443 4.2164 -0.0005 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5395 4.4907 1.3928 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.2683 2.5438 1.3885 F 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 5 6 2 0 0 0 0 6 11 1 0 0 0 0 7 6 1 0 0 0 0 7 12 1 0 0 0 0 8 3 1 0 0 0 0 9 4 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 15 2 0 0 0 0 17 18 2 0 0 0 0 17 16 1 0 0 0 0 18 13 1 0 0 0 0 22 17 1 0 0 0 0 23 18 1 0 0 0 0 24 1 1 0 0 0 0 24 29 2 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 33 1 0 0 0 0 29 28 1 0 0 0 0 29 34 1 0 0 0 0 30 25 1 0 0 0 0 31 26 1 0 0 0 0 32 27 1 0 0 0 0 M END > g03 $$$$ 1j_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) nos 62 64 0 0 0 0 0 0 0 0999 V2000 -0.0112 -0.0002 0.5742 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0147 -0.0030 2.0452 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 0.0138 0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1941 0.8128 -0.8284 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5738 0.7925 -1.0483 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4327 -0.0099 -0.3076 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8527 -0.8253 0.6547 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4770 -0.8253 0.9006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0034 -1.8095 1.9453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4033 1.6956 -1.7660 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9182 0.0081 -0.5350 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8243 1.3893 0.1716 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8178 1.5092 -0.8268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 2.7192 -1.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2014 3.8659 -0.3180 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 3.7668 0.6420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5252 2.5709 0.8914 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5719 2.6498 1.9273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1989 0.3810 -1.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9476 5.1496 -0.5499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7968 -1.4034 0.1637 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3967 -2.3122 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0933 -3.5039 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2112 -3.8598 -0.3191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6350 -2.9551 0.6453 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9591 -1.7571 0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5845 -0.8575 1.9310 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7559 -2.0533 -1.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9257 -5.1625 -0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9870 1.4168 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4868 -1.4996 1.2270 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7297 -2.6197 2.0461 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8917 -1.3377 2.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0344 -2.2387 1.6924 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0612 2.6144 -1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0249 1.9786 -2.6185 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5126 1.1951 -2.1485 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1574 0.2361 -1.5754 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4029 0.7684 0.0841 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3689 -0.9531 -0.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2296 2.7672 -1.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9261 4.6535 1.2086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9203 3.6814 2.0197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2229 2.3264 2.9099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4198 2.0160 1.6704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3236 -0.1362 -2.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8118 -0.3768 -1.2626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7704 0.7745 -2.6004 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8335 5.2117 0.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3236 6.0164 -0.3244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 5.2296 -1.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7549 -4.1685 -1.8545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5329 -3.1764 1.2188 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6424 -1.1052 2.0470 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1043 -0.9710 2.9047 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5001 0.1953 1.6619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7577 -1.0284 -2.1580 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7271 -2.2149 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6888 -2.7259 -2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -5.4955 -1.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5182 -5.9519 0.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9892 -5.0759 -0.3152 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 3 8 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 8 1 0 0 0 0 7 31 1 0 0 0 0 8 9 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 35 1 0 0 0 0 10 4 1 0 0 0 0 11 6 1 0 0 0 0 11 40 1 0 0 0 0 11 39 1 0 0 0 0 12 1 1 0 0 0 0 12 17 2 0 0 0 0 13 12 1 0 0 0 0 14 13 2 0 0 0 0 14 15 1 0 0 0 0 15 16 2 0 0 0 0 16 17 1 0 0 0 0 16 42 1 0 0 0 0 17 18 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 47 1 0 0 0 0 19 13 1 0 0 0 0 20 50 1 0 0 0 0 20 15 1 0 0 0 0 20 49 1 0 0 0 0 21 1 1 0 0 0 0 21 26 2 0 0 0 0 22 21 1 0 0 0 0 23 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 53 1 0 0 0 0 26 27 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 58 1 0 0 0 0 28 22 1 0 0 0 0 29 24 1 0 0 0 0 29 62 1 0 0 0 0 29 61 1 0 0 0 0 30 5 1 0 0 0 0 34 9 1 0 0 0 0 36 10 1 0 0 0 0 37 10 1 0 0 0 0 38 11 1 0 0 0 0 41 14 1 0 0 0 0 45 18 1 0 0 0 0 46 19 1 0 0 0 0 48 19 1 0 0 0 0 51 20 1 0 0 0 0 52 23 1 0 0 0 0 56 27 1 0 0 0 0 57 28 1 0 0 0 0 59 28 1 0 0 0 0 60 29 1 0 0 0 0 M END > g03 $$$$ 1j.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 61 63 0 0 0 0 0 0 0 0999 V2000 0.0001 0.0032 0.0011 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.3532 0.8051 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5780 1.8499 -0.9185 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7888 2.5342 -0.9172 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7950 2.2451 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5620 1.2287 0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3739 0.4984 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2221 -0.5923 1.9554 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5452 2.2437 -1.9440 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0866 3.0106 -0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3739 0.7696 -0.0031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3840 0.4380 -0.9268 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5907 1.1373 -0.9248 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8517 2.1460 -0.0047 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8551 2.4599 0.9177 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6269 1.8072 0.9203 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 2.2261 1.9473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2011 -0.6463 -1.9586 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1618 2.8794 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0195 -1.5701 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8101 -2.2854 -0.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -3.6763 -0.9217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0519 -4.4040 0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7096 -3.6951 0.9240 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7511 -2.3012 0.9265 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6156 -1.6241 1.9599 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6623 -1.5864 -1.9524 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0738 -5.9052 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9515 3.3185 -1.6520 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 0.9928 1.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9615 -0.4689 2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -1.5812 1.5126 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2301 -0.5914 2.4130 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0709 1.3742 -2.4055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0046 2.8396 -2.7341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2527 2.8415 -1.4951 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9102 4.0797 0.1317 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6054 2.8914 -0.9603 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7517 2.6693 0.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3483 0.8830 -1.6611 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0395 3.2387 1.6531 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1763 2.8459 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1089 1.3682 2.4066 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0814 2.8077 2.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -0.6202 -2.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9399 -0.5393 -2.7544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3257 -1.6395 -1.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8221 2.5116 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0123 3.9505 -0.1519 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6725 2.7604 0.9597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3958 -4.2089 -1.6583 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2920 -4.2412 1.6612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5506 -1.2635 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1197 -0.7605 2.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8692 -2.3233 2.7582 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1452 -0.7389 -2.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9428 -2.2805 -2.7462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5823 -1.1966 -1.5083 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0871 -6.2835 0.1483 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2739 -6.2973 -0.9633 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5638 -6.3114 0.7806 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 2 1 0 0 0 0 2 7 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 30 1 0 0 0 0 7 8 1 0 0 0 0 8 33 1 0 0 0 0 8 31 1 0 0 0 0 9 36 1 0 0 0 0 9 3 1 0 0 0 0 10 5 1 0 0 0 0 10 37 1 0 0 0 0 10 39 1 0 0 0 0 11 1 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 19 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 41 1 0 0 0 0 16 17 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 47 1 0 0 0 0 18 12 1 0 0 0 0 19 50 1 0 0 0 0 20 25 2 0 0 0 0 21 22 2 0 0 0 0 21 20 1 0 0 0 0 22 23 1 0 0 0 0 23 24 2 0 0 0 0 24 25 1 0 0 0 0 24 52 1 0 0 0 0 25 26 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 27 58 1 0 0 0 0 27 21 1 0 0 0 0 28 23 1 0 0 0 0 28 59 1 0 0 0 0 28 61 1 0 0 0 0 29 4 1 0 0 0 0 32 8 1 0 0 0 0 34 9 1 0 0 0 0 35 9 1 0 0 0 0 38 10 1 0 0 0 0 40 13 1 0 0 0 0 42 17 1 0 0 0 0 45 18 1 0 0 0 0 46 18 1 0 0 0 0 48 19 1 0 0 0 0 49 19 1 0 0 0 0 51 22 1 0 0 0 0 53 26 1 0 0 0 0 56 27 1 0 0 0 0 57 27 1 0 0 0 0 60 28 1 0 0 0 0 M END > g03 $$$$ 2a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 19 19 0 0 0 0 0 0 0 0999 V2000 -0.5643 1.1953 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 1.1326 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6562 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9445 -1.1326 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 -1.1953 -0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1845 0.0000 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5418 -0.0000 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 -1.2540 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2655 1.2540 -0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 2.1615 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 2.0581 0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5123 -2.0581 -0.0164 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0797 -2.1615 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 -1.8510 -0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 -1.0462 0.0467 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 -1.8549 0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0088 1.8550 -0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0584 1.8509 0.8791 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3320 1.0462 -0.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 7 8 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 7 1 0 0 0 0 9 18 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 8 1 0 0 0 0 17 9 1 0 0 0 0 19 9 1 0 0 0 0 M END > g03 $$$$ 2b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 24 25 0 0 0 0 0 0 0 0999 V2000 -1.5813 1.1892 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9626 1.1296 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6750 -0.0001 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9624 -1.1297 0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5810 -1.1891 0.0325 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 0.0001 0.0640 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5490 0.0001 0.1309 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2678 1.2171 -0.2254 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7094 1.1461 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3571 -0.0001 -0.2697 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7092 -1.1462 0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2676 -1.2170 -0.2255 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1136 2.1622 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5265 2.0570 -0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5261 -2.0573 -0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1132 -2.1620 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8155 2.0771 0.2642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2293 1.3786 -1.3121 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7437 1.1347 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2504 2.0215 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2501 -2.0217 -0.1267 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7434 -1.1349 1.3303 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2290 -1.3784 -1.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8151 -2.0769 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 6 7 1 0 0 0 0 8 7 1 0 0 0 0 8 9 1 0 0 0 0 8 17 1 0 0 0 0 9 19 1 0 0 0 0 10 11 1 0 0 0 0 10 9 1 0 0 0 0 11 22 1 0 0 0 0 12 7 1 0 0 0 0 12 11 1 0 0 0 0 12 24 1 0 0 0 0 13 1 1 0 0 0 0 14 2 1 0 0 0 0 15 4 1 0 0 0 0 16 5 1 0 0 0 0 18 8 1 0 0 0 0 20 9 1 0 0 0 0 21 11 1 0 0 0 0 23 12 1 0 0 0 0 M END > g03 $$$$ 2c.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 15 0 0 0 0 0 0 0 0999 V2000 -0.0308 1.0430 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3349 1.3005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2775 0.3604 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8595 -0.9121 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5304 -1.2854 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4462 -0.2870 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7281 -0.6827 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7341 0.3179 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7321 1.8655 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6770 2.3304 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6308 -1.6752 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2380 -2.3273 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6873 -0.2042 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 0.9439 0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6631 0.9439 -0.8924 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 0 0 0 0 2 10 1 0 0 0 0 4 11 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 6 1 1 0 0 0 0 7 8 1 0 0 0 0 8 14 1 0 0 0 0 12 5 1 0 0 0 0 13 8 1 0 0 0 0 15 8 1 0 0 0 0 M END > g03 $$$$ 2d.log OpenBabel04202011593D Gaussian 16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichloromethane) 11 11 0 0 0 0 0 0 0 0999 V2000 -1.1940 -0.6685 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1423 0.7194 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.4089 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1423 0.7194 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1940 -0.6685 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.3766 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -1.1765 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0588 1.3000 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0588 1.3000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1494 -1.1765 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4595 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 4 5 2 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 6 5 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 11 6 1 0 0 0 0 M END > g03 $$$$ 2e.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 23 24 0 0 0 0 0 0 0 0999 V2000 1.4607 -0.8522 0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7215 -1.4351 0.7375 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7780 -0.9117 0.1165 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6117 0.2392 -0.5395 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3996 0.9094 -0.5975 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2949 0.3479 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0033 1.0975 0.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0162 2.3152 0.0503 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2900 0.3527 -0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3941 -0.9134 -0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -1.5444 -0.6719 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7586 -0.9226 -0.1515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6591 0.3401 0.4280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4314 0.9801 0.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6371 -1.3191 1.2421 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8828 -2.3631 1.2749 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4853 0.6455 -1.0370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3078 1.8488 -1.1268 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5174 -1.3950 -1.0156 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7105 -2.5201 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7192 -1.4206 -0.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5398 0.8224 0.8330 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3366 1.9666 0.9185 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 15 1 0 0 0 0 2 16 1 0 0 0 0 3 2 2 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 7 8 2 0 0 0 0 9 7 1 0 0 0 0 9 14 2 0 0 0 0 10 9 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 22 1 0 0 0 0 14 23 1 0 0 0 0 17 4 1 0 0 0 0 18 5 1 0 0 0 0 19 10 1 0 0 0 0 20 11 1 0 0 0 0 21 12 1 0 0 0 0 M END > g03 $$$$ 2f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 11 11 0 0 0 0 0 0 0 0999 V2000 1.2084 -1.5479 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0132 -2.2082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1840 -1.5691 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1799 -0.2390 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4930 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -0.1612 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0716 2.2173 -0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.1333 -2.1088 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0512 -3.2916 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1374 0.2704 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1467 0.3984 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 10 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 11 1 0 0 0 0 M END > g03 $$$$ 2g.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 14 14 0 0 0 0 0 0 0 0999 V2000 0.7590 1.1993 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1462 1.1440 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8302 -0.0001 0.0095 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1459 -1.1442 0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7587 -1.1991 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0636 0.0002 -0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4407 0.0001 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 -1.0755 -0.6120 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9515 1.0789 -0.6060 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9137 -0.0035 1.2515 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2451 2.1509 -0.0242 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7258 2.0602 0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7253 -2.0605 0.0068 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 -2.1506 -0.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 12 1 0 0 0 0 2 3 2 0 0 0 0 4 13 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 6 7 1 0 0 0 0 7 10 1 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 11 1 1 0 0 0 0 14 5 1 0 0 0 0 M END > g03 $$$$ 2h.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 12 12 0 0 0 0 0 0 0 0999 V2000 1.2028 0.1120 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 1.4978 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 2.1811 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1447 1.4978 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2028 0.1120 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5887 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.0255 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -3.1775 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1513 -0.4065 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0601 2.0782 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0601 2.0781 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1513 -0.4066 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 12 1 0 0 0 0 6 7 1 0 0 0 0 7 8 3 0 0 0 0 M END > g03 $$$$ 2i.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 17 17 0 0 0 0 0 0 0 0999 V2000 -1.1832 -0.2593 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1407 -1.6483 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.3327 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1407 -1.6483 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1832 -0.2593 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.4602 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5222 0.4203 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 0.0784 1.0735 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4163 1.7505 -0.0005 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2484 0.0776 -1.0731 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 0.4203 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4163 1.7505 -0.0010 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2478 0.0788 1.0738 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 0.0773 -1.0728 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0619 -2.2222 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0619 -2.2222 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.5420 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 15 1 0 0 0 0 2 3 2 0 0 0 0 4 3 1 0 0 0 0 4 16 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 9 7 1 0 0 0 0 10 7 1 0 0 0 0 11 13 1 0 0 0 0 12 11 1 0 0 0 0 14 11 1 0 0 0 0 17 6 1 0 0 0 0 M END > g03 $$$$ 2j.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 11 11 0 0 0 0 0 0 0 0999 V2000 1.1899 -0.4152 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1425 -1.8030 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.4794 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1425 -1.8030 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -0.4152 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.3070 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7087 0.3739 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.7087 0.3739 -0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0091 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -2.3670 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -2.3670 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 9 1 0 0 0 0 M END > g03 $$$$ 2k.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 14 14 0 0 0 0 0 0 0 0999 V2000 -0.6687 -1.1807 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0469 -1.2701 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8038 -0.1764 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2247 1.0167 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8448 1.1615 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0193 0.0476 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3432 2.3914 -0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 -2.2941 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.4888 0.0710 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9927 1.2997 -0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -0.5598 -1.0756 F 0 0 0 0 0 0 0 0 0 0 0 0 1.9721 -0.5596 1.0757 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5261 -2.2415 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8492 1.9023 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 13 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 7 1 0 0 0 0 6 1 1 0 0 0 0 9 6 1 0 0 0 0 9 12 1 0 0 0 0 10 9 1 0 0 0 0 11 9 1 0 0 0 0 14 4 1 0 0 0 0 M END > g03 $$$$ 2l.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 15 0 0 0 0 0 0 0 0999 V2000 -1.1662 0.1392 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1437 1.5272 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.2055 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1437 1.5272 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1662 0.1392 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.5976 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4528 -0.5603 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4608 0.1182 0.0009 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4322 -1.7749 -0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4528 -0.5603 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4608 0.1182 0.0010 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4322 -1.7749 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 2.0904 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 2.0904 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.6785 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 13 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 5 10 1 0 0 0 0 6 15 1 0 0 0 0 6 1 1 0 0 0 0 7 8 2 0 0 0 0 9 7 2 0 0 0 0 10 11 2 0 0 0 0 12 10 2 0 0 0 0 14 4 1 0 0 0 0 M END > g03 $$$$ 2m.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 15 0 0 0 0 0 0 0 0999 V2000 1.1710 -0.4561 0.0064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1356 -1.8426 -0.0128 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 -2.5280 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1353 -1.8428 0.0127 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1710 -0.4562 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2959 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 1.9898 -0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.4963 0.1630 0.0471 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3399 -0.3177 -0.6837 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6732 1.0799 0.8212 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4964 0.1626 -0.0473 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3398 -0.3179 0.6839 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6732 1.0799 -0.8209 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0676 -2.3953 -0.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0673 -2.3956 0.0166 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 7 6 1 0 0 0 0 8 10 2 0 0 0 0 9 8 2 0 0 0 0 11 5 1 0 0 0 0 11 12 2 0 0 0 0 13 11 2 0 0 0 0 14 2 1 0 0 0 0 M END > g03 $$$$ 2n.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 17 17 0 0 0 0 0 0 0 0999 V2000 1.1959 -1.1257 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1563 0.2668 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.9382 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1563 0.2668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1959 -1.1257 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -1.8283 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4110 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4110 1.0874 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1488 -1.6397 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1488 -1.6397 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -2.9117 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3000 0.4576 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.7340 -0.8792 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4375 1.7339 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 1.7339 -0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3000 0.4576 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4375 1.7339 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 7 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 5 2 0 0 0 0 7 14 1 0 0 0 0 8 4 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 1 1 0 0 0 0 12 7 1 0 0 0 0 13 7 1 0 0 0 0 15 8 1 0 0 0 0 M END > g03 $$$$ 3a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 6 5 0 0 0 0 0 0 0 0999 V2000 0.2778 -0.0000 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4291 0.0000 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1742 0.0000 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 1.0005 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5420 -0.6937 -0.7545 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 -0.3067 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 2 3 0 0 0 0 3 6 1 0 0 0 0 4 3 1 0 0 0 0 5 3 1 0 0 0 0 M END > g03 $$$$ 3b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 13 13 0 0 0 0 0 0 0 0999 V2000 -1.0248 -1.2167 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 -1.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0511 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3594 1.2139 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0248 1.2167 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6846 -0.0000 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0237 -0.0000 -0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4841 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6374 -0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 -2.1380 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 -2.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9078 2.1464 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5915 2.1380 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 11 1 0 0 0 0 3 8 1 0 0 0 0 4 3 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 4 1 0 0 0 0 5 6 2 0 0 0 0 7 6 1 0 0 0 0 8 9 3 0 0 0 0 M END > g03 $$$$ 4a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 46 48 0 0 0 0 0 0 0 0999 V2000 0.0044 -0.0019 1.4774 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5323 1.5437 0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -1.2364 0.6849 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6099 -0.3093 0.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0463 2.0919 -0.4615 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4398 3.2634 -1.0146 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5289 3.9183 -0.4340 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1191 3.3892 0.7135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6081 2.2185 1.2635 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1439 -2.4965 1.2755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9075 -3.5200 0.7239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6334 -3.2777 -0.4418 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5794 -2.0155 -1.0390 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8040 -1.0134 -0.4834 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7882 -1.0612 -0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0443 -1.2275 -1.0361 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1619 -0.6366 -0.4409 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0061 0.1152 0.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7375 0.2600 1.2752 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 5.0537 -1.0407 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0386 5.7473 -0.4831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4130 -4.1978 -1.0513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4904 -5.4885 -0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3489 -0.8479 -1.0507 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5038 -0.2661 -0.4778 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8886 1.5969 -0.9325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0091 3.6912 -1.9030 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9581 3.8802 1.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0643 1.8204 2.1649 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5933 -2.6889 2.1914 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9393 -4.4851 1.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 -1.8438 -1.9417 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7714 -0.0430 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 -1.5235 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1849 -1.8121 -1.9373 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8558 0.5763 1.2081 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6262 0.8353 2.1894 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2099 6.6156 -1.1149 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9370 5.1243 -0.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8211 6.0804 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1547 -6.0702 -1.1125 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5083 -5.9682 -0.4491 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9023 -5.4479 0.5340 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3400 -0.5461 -1.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4237 0.8238 -0.4465 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6773 -0.6447 0.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 2 9 2 0 0 0 0 2 1 1 0 0 0 0 3 10 2 0 0 0 0 3 1 1 0 0 0 0 4 19 2 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 28 1 0 0 0 0 8 9 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 36 1 0 0 0 0 18 19 1 0 0 0 0 19 37 1 0 0 0 0 20 21 1 0 0 0 0 20 7 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 12 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 1 0 0 0 0 24 17 1 0 0 0 0 25 45 1 0 0 0 0 25 46 1 0 0 0 0 26 5 1 0 0 0 0 27 6 1 0 0 0 0 32 13 1 0 0 0 0 33 14 1 0 0 0 0 34 15 1 0 0 0 0 35 16 1 0 0 0 0 38 21 1 0 0 0 0 41 23 1 0 0 0 0 44 25 1 0 0 0 0 M END > g03 $$$$ 4b.log OpenBabel04202011593D Gaussian 16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichloromethane) 34 36 0 0 0 0 0 0 0 0999 V2000 0.0016 -0.0004 -1.2323 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6267 -0.1809 -0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9687 -1.3165 -0.4358 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6556 1.4981 -0.4374 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6830 0.5514 -0.9860 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9510 0.5010 -0.4225 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1854 -0.3024 0.6895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1456 -1.0457 1.2355 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8717 -0.9828 0.6793 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7843 -1.1271 0.6800 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4758 -2.1982 1.2369 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3531 -3.4706 0.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5418 -3.6700 -0.4220 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8639 -2.5975 -0.9862 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0758 2.1233 0.6666 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6608 3.2573 1.2217 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 3.7728 0.6860 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4220 3.1556 -0.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8294 2.0329 -0.9771 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5045 1.1672 -1.8625 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7579 1.0791 -0.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 -0.3514 1.1254 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3229 -1.6743 2.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0670 -1.5607 1.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8814 -0.1409 1.1205 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 -2.0372 2.1021 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8906 -4.3036 1.1278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4454 -4.6581 -0.8554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2421 -2.7512 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8351 1.7254 1.0999 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1988 3.7353 2.0771 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2892 4.6551 1.1206 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3340 3.5554 -0.8411 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2800 1.5606 -1.8449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 3 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 3 10 1 0 0 0 0 4 15 1 0 0 0 0 5 2 2 0 0 0 0 5 6 1 0 0 0 0 6 7 2 0 0 0 0 7 22 1 0 0 0 0 7 8 1 0 0 0 0 8 23 1 0 0 0 0 9 24 1 0 0 0 0 9 8 2 0 0 0 0 10 25 1 0 0 0 0 10 11 2 0 0 0 0 11 26 1 0 0 0 0 12 27 1 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 14 3 2 0 0 0 0 14 13 1 0 0 0 0 15 30 1 0 0 0 0 15 16 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 19 4 2 0 0 0 0 19 18 1 0 0 0 0 20 5 1 0 0 0 0 21 6 1 0 0 0 0 28 13 1 0 0 0 0 29 14 1 0 0 0 0 33 18 1 0 0 0 0 34 19 1 0 0 0 0 M END > g03 $$$$ 4c.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 34 36 0 0 0 0 0 0 0 0999 V2000 0.0029 -0.0011 1.5902 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.5634 1.5320 0.7931 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0431 -1.2562 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6130 -0.2774 0.7919 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6950 2.1450 1.3385 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2213 3.3015 0.7832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 3.8614 -0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 3.2844 -0.8739 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0476 2.1170 -0.3156 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8455 -1.0191 -0.3239 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6065 -2.0388 -0.8827 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5534 -3.3059 -0.3224 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7634 -3.5716 0.7878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0212 -2.5403 1.3435 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8097 -1.0876 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0735 -1.2339 -0.8851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1435 -0.5548 -0.3227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9779 0.2582 0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7134 0.3825 1.3461 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2301 5.3128 -1.0134 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.4968 -4.5803 -1.0152 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7187 -0.7302 -1.0169 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.1728 1.7099 2.2103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1007 3.7708 1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0172 3.7391 -1.7329 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9277 1.6644 -0.7574 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8834 -0.0323 -0.7706 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2313 -1.8531 -1.7469 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -4.5659 1.2144 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4131 -2.7367 2.2206 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9744 -1.6131 -0.7744 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2260 -1.8648 -1.7512 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8271 0.7745 1.2187 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5788 1.0041 2.2254 H 0 0 0 0 0 0 0 0 0 0 0 0 2 5 1 0 0 0 0 2 1 1 0 0 0 0 3 14 2 0 0 0 0 3 1 1 0 0 0 0 4 19 2 0 0 0 0 4 1 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 8 7 2 0 0 0 0 8 9 1 0 0 0 0 9 2 2 0 0 0 0 10 3 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 29 1 0 0 0 0 13 14 1 0 0 0 0 14 30 1 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 33 1 0 0 0 0 18 19 1 0 0 0 0 19 34 1 0 0 0 0 20 7 1 0 0 0 0 21 12 1 0 0 0 0 22 17 1 0 0 0 0 25 8 1 0 0 0 0 26 9 1 0 0 0 0 27 10 1 0 0 0 0 28 11 1 0 0 0 0 31 15 1 0 0 0 0 32 16 1 0 0 0 0 M END > g03 $$$$ 5a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 21 21 0 0 0 0 0 0 0 0999 V2000 -1.1410 -0.9858 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6755 0.3059 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8212 1.4134 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5473 1.2318 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0988 -0.0551 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2350 -1.1494 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -0.2915 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 0.8982 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0150 -1.4263 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9947 0.5713 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9006 -0.5177 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7853 -1.8542 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 2.4046 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1917 2.1025 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6611 -2.1452 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3029 1.5192 -0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3035 1.5194 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5155 0.5540 -0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8990 -0.0879 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7723 -1.1358 -0.8921 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7724 -1.1358 0.8920 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 14 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 6 15 1 0 0 0 0 8 7 1 0 0 0 0 8 17 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 10 1 0 0 0 0 11 21 1 0 0 0 0 12 1 1 0 0 0 0 13 3 1 0 0 0 0 16 8 1 0 0 0 0 18 8 1 0 0 0 0 19 11 1 0 0 0 0 20 11 1 0 0 0 0 M END > g03 $$$$ 5b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 20 20 0 0 0 0 0 0 0 0999 V2000 -1.4528 -1.1844 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1193 0.0459 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3573 1.2122 -0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0310 1.1586 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6889 -0.0703 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0715 -1.2434 -0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1758 -0.1735 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9849 1.0924 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7211 -1.2642 0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6182 0.0979 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0339 -2.1003 -0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8597 2.1730 -0.0060 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5972 2.0818 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4432 -2.1963 -0.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7502 1.6933 -0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7485 1.6962 0.8790 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0430 0.8415 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0109 -0.2762 0.9535 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9790 1.1169 -0.1330 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0357 -0.5287 -0.7854 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 6 5 2 0 0 0 0 7 9 2 0 0 0 0 8 7 1 0 0 0 0 8 17 1 0 0 0 0 8 16 1 0 0 0 0 10 18 1 0 0 0 0 11 1 1 0 0 0 0 12 3 1 0 0 0 0 13 4 1 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 19 10 1 0 0 0 0 20 10 1 0 0 0 0 M END > g03 $$$$ 5c.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 17 17 0 0 0 0 0 0 0 0999 V2000 -0.3049 -1.1876 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0103 0.0066 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 1.2359 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0227 1.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7570 0.0733 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0828 -1.1472 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2497 0.1536 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0368 -1.1240 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8042 1.2377 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8964 -0.0382 -0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8286 -2.1343 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9315 2.1556 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5538 2.2034 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6336 -2.0791 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -1.7217 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0990 -0.8915 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7900 -1.7217 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 13 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 7 2 0 0 0 0 10 2 1 0 0 0 0 11 1 1 0 0 0 0 14 6 1 0 0 0 0 15 8 1 0 0 0 0 M END > g03 $$$$ 5d.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 20 20 0 0 0 0 0 0 0 0999 V2000 -0.3423 1.2101 -0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0638 0.0265 -0.0111 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4192 -1.2090 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9623 -1.2525 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7044 -0.0690 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0465 1.1583 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2003 -0.1639 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0003 1.1044 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7398 -1.2546 -0.0028 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5658 0.0380 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 1.2680 -0.1045 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -0.4932 1.1325 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0765 -0.6876 -1.0057 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.8536 2.1631 -0.0183 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0006 -2.1231 -0.0045 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4876 -2.1986 0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6092 2.0826 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7664 1.7072 -0.8675 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7515 1.7016 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0600 0.8610 0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 10 1 0 0 0 0 3 15 1 0 0 0 0 3 4 2 0 0 0 0 4 16 1 0 0 0 0 5 4 1 0 0 0 0 5 7 1 0 0 0 0 6 5 2 0 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 19 1 0 0 0 0 9 7 2 0 0 0 0 10 12 1 0 0 0 0 11 10 1 0 0 0 0 13 10 1 0 0 0 0 14 1 1 0 0 0 0 17 6 1 0 0 0 0 18 8 1 0 0 0 0 M END > g03 $$$$ 5e.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 19 19 0 0 0 0 0 0 0 0999 V2000 0.7128 1.2013 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4079 0.0040 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7793 -1.2325 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6037 -1.2604 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3360 -0.0722 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6730 1.1546 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8354 -0.1595 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6278 1.1122 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3755 -1.2489 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8759 0.0464 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4770 -1.0121 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4152 1.1378 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2462 2.1406 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3644 -2.1407 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1355 -2.2026 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 2.0813 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3823 1.7105 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3824 1.7106 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6888 0.8752 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 10 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 16 1 0 0 0 0 7 5 1 0 0 0 0 7 9 2 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 8 17 1 0 0 0 0 10 12 2 0 0 0 0 10 11 2 0 0 0 0 14 3 1 0 0 0 0 15 4 1 0 0 0 0 18 8 1 0 0 0 0 M END > g03 $$$$ 5f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 21 21 0 0 0 0 0 0 0 0999 V2000 1.1295 -0.8321 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 0.5342 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2261 1.3387 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0639 0.8321 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2440 -0.5466 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1346 -1.3884 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6115 -1.1712 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8035 -0.2675 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7108 -2.3810 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2981 -1.7236 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 -1.2093 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0944 -2.9213 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4142 2.7959 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5812 3.4935 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5535 3.2186 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3455 0.9495 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9039 1.5128 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -2.4612 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7848 0.3797 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7109 -0.8658 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 0.3798 0.8798 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 17 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 6 18 1 0 0 0 0 8 7 1 0 0 0 0 8 21 1 0 0 0 0 9 7 2 0 0 0 0 10 1 1 0 0 0 0 10 12 2 0 0 0 0 11 10 2 0 0 0 0 13 3 1 0 0 0 0 13 15 2 0 0 0 0 13 14 2 0 0 0 0 16 2 1 0 0 0 0 19 8 1 0 0 0 0 20 8 1 0 0 0 0 M END > g03 $$$$ 6.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 18 18 0 0 0 0 0 0 0 0999 V2000 2.1230 -1.3699 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7483 -1.1759 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2320 0.1193 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0937 1.2148 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4668 1.0178 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9816 -0.2753 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2312 0.3824 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7234 1.4900 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9625 -0.7316 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3781 -0.5445 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5250 -2.3753 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0764 -2.0238 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6735 2.2126 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1356 1.8693 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0535 -0.4303 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8149 -1.5390 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6892 0.0037 0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6893 0.0037 -0.8887 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 4 5 2 0 0 0 0 5 14 1 0 0 0 0 6 5 1 0 0 0 0 6 15 1 0 0 0 0 7 3 1 0 0 0 0 7 9 1 0 0 0 0 7 8 2 0 0 0 0 9 10 1 0 0 0 0 10 16 1 0 0 0 0 10 17 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 18 10 1 0 0 0 0 M END > g03 $$$$ 7a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 18 18 0 0 0 0 0 0 0 0999 V2000 0.8360 -1.0283 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5311 -1.2686 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4462 -0.2202 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 1.1008 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3744 1.3560 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2907 0.2916 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8790 -0.5218 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7657 0.3107 -0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1239 -1.6004 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5897 0.6343 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5598 -0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5302 -1.8567 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8975 -2.2899 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6935 1.9137 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 2.3676 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5304 0.0899 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4683 -1.0231 0.8923 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4684 -1.0232 -0.8922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 12 1 0 0 0 0 2 13 1 0 0 0 0 3 2 2 0 0 0 0 3 7 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 1 2 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 10 11 1 0 0 0 0 11 17 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 16 11 1 0 0 0 0 18 11 1 0 0 0 0 M END > g03 $$$$ 7b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 14 14 0 0 0 0 0 0 0 0999 V2000 1.7205 1.0635 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3491 1.2836 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5299 0.2025 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0387 -1.1045 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3286 -1.3233 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2066 -0.2391 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9801 0.4663 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8363 -0.3931 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2562 1.5366 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4073 1.9004 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0503 2.2924 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 -1.9305 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7178 -2.3336 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2754 -0.4146 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 14 1 0 0 0 0 6 1 2 0 0 0 0 7 3 1 0 0 0 0 7 9 1 0 0 0 0 8 7 2 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 M END > g03 $$$$ 7c.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 14 14 0 0 0 0 0 0 0 0999 V2000 0.0538 1.2880 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3319 1.3614 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0986 0.1994 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4778 -1.0506 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0973 -1.1388 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6511 0.0355 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5684 0.3157 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3289 -0.6285 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9514 1.3520 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5330 -0.0815 -0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6584 2.1851 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8267 2.3265 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0880 -1.9455 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3973 -2.1013 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 2 0 0 0 0 2 12 1 0 0 0 0 3 2 1 0 0 0 0 3 7 1 0 0 0 0 4 3 2 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 1 1 0 0 0 0 7 9 1 0 0 0 0 8 7 2 0 0 0 0 10 6 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 M END > g03 $$$$ 7d.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 16 16 0 0 0 0 0 0 0 0999 V2000 -0.4686 1.2748 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9150 1.3644 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6896 0.2079 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0916 -1.0526 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2868 -1.1594 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0344 0.0111 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1650 0.3407 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9255 -0.6006 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5407 1.3784 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5007 -0.0977 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1493 0.9317 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9892 -1.2120 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0954 2.1544 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4012 2.3330 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7166 -1.9365 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7822 -2.1193 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 14 1 0 0 0 0 2 3 2 0 0 0 0 3 7 1 0 0 0 0 4 15 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 6 1 2 0 0 0 0 6 5 1 0 0 0 0 8 7 2 0 0 0 0 9 7 1 0 0 0 0 10 6 1 0 0 0 0 10 11 2 0 0 0 0 10 12 2 0 0 0 0 13 1 1 0 0 0 0 16 5 1 0 0 0 0 M END > g03 $$$$ 8.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 11 10 0 0 0 0 0 0 0 0999 V2000 1.3849 0.3291 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4598 -0.2409 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3358 1.4348 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0898 -0.3404 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0325 0.3876 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4124 -0.1596 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0765 -1.4262 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9328 1.4721 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4143 -1.2493 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9614 0.1976 0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9613 0.1978 -0.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 2 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 4 2 0 0 0 0 5 8 1 0 0 0 0 6 5 1 0 0 0 0 6 10 1 0 0 0 0 7 4 1 0 0 0 0 9 6 1 0 0 0 0 11 6 1 0 0 0 0 M END > g03 $$$$ 9.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 23 22 0 0 0 0 0 0 0 0999 V2000 -0.0008 -0.0008 0.2307 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.0044 -0.0015 1.7209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6312 0.2792 -0.4797 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0589 1.2724 -0.4742 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5752 -1.5531 -0.4763 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6041 -0.8540 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5617 2.6818 -0.1683 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0446 -1.8238 -0.1686 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 0.4307 -1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9912 1.2207 -0.0542 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1400 1.1004 -1.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0524 1.1140 -0.0444 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0571 -2.3367 -0.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3872 -1.5363 -1.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6143 -0.5968 -0.4897 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6333 -1.0571 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3181 -1.7755 -0.6791 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2910 3.4279 -0.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3945 2.8111 0.9031 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3768 2.8935 -0.6837 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3297 -2.8265 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6962 -1.1133 -0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2374 -1.7465 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 1 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 1 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 1 1 0 0 0 0 6 16 1 0 0 0 0 7 19 1 0 0 0 0 8 23 1 0 0 0 0 9 3 1 0 0 0 0 11 4 1 0 0 0 0 14 5 1 0 0 0 0 15 6 1 0 0 0 0 17 6 1 0 0 0 0 18 7 1 0 0 0 0 20 7 1 0 0 0 0 21 8 1 0 0 0 0 22 8 1 0 0 0 0 M END > g03 $$$$ bbr3_2d.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 15 0 0 0 0 0 0 0 0999 V2000 3.2358 1.3740 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8555 1.3185 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1996 0.1472 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9017 -1.0068 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2760 -1.0168 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9607 0.1938 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7218 2.3387 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2507 2.2120 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3198 -1.9174 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7976 -1.9628 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0425 0.2123 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3822 0.0192 -0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -1.0039 -1.6567 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 -1.0037 1.6568 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.2793 1.8023 -0.0001 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 1 2 0 0 0 0 2 8 1 0 0 0 0 3 12 1 0 0 0 0 3 2 1 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 6 1 1 0 0 0 0 9 4 1 0 0 0 0 10 5 1 0 0 0 0 12 14 1 0 0 0 0 13 12 1 0 0 0 0 15 12 1 0 0 0 0 M END > g03 $$$$ bbr3_3a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 10 9 0 0 0 0 0 0 0 0999 V2000 -2.6464 0.0047 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5022 0.0033 -0.0024 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.0829 0.0062 -0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0332 0.0003 -0.0002 B 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 -0.6158 0.8172 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4371 1.0290 0.1234 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4376 -0.3942 -0.9540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6136 1.8974 0.2327 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6051 -1.1512 1.5287 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.6110 -0.7494 -1.7592 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 7 3 1 0 0 0 0 10 4 1 0 0 0 0 M RAD 2 1 3 2 2 M END > g03 $$$$ bbr3_7b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 18 18 0 0 0 0 0 0 0 0999 V2000 -5.0112 0.9307 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6667 1.2552 -0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7079 0.2306 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0961 -1.1205 -0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4389 -1.4327 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3904 -0.4086 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3375 0.6143 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4120 -0.2359 -0.0035 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0762 1.6741 -0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0793 -0.0365 -0.0004 B 0 0 0 0 0 0 0 0 0 0 0 0 -5.7617 1.7096 0.0017 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3406 2.2884 -0.0039 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3405 -1.8956 -0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7583 -2.4661 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4430 -0.6633 0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 -0.8686 1.6995 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.5584 1.9075 -0.0802 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.7400 -1.0101 -1.6130 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 15 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 9 7 1 0 0 0 0 10 16 1 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bbr3_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 5 4 0 0 0 0 0 0 0 0999 V2000 0.0003 0.0004 0.4958 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0010 0.0011 1.8621 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4314 1.2798 -0.1832 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.8245 0.5988 -0.1835 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -1.8790 -0.1830 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 M END > g03 $$$$ bbr3.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 4 3 0 0 0 0 0 0 0 0999 V2000 -0.0000 -0.0000 -0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.8916 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.6381 -0.9458 Br 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.6381 -0.9458 Br 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 M END > g03 $$$$ bcl3_2d.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 15 0 0 0 0 0 0 0 0999 V2000 2.6914 1.2224 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3102 1.2220 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6126 0.0760 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2641 -1.1051 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6378 -1.1697 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3683 0.0135 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2172 2.1661 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7383 2.1369 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6449 -1.9914 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1228 -2.1350 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4501 -0.0103 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9775 0.0146 -0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 -0.9026 1.5168 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.4802 -0.9023 -1.5170 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.6987 1.6950 0.0001 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 12 1 0 0 0 0 4 9 1 0 0 0 0 4 5 2 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 8 2 1 0 0 0 0 12 15 1 0 0 0 0 12 13 1 0 0 0 0 14 12 1 0 0 0 0 M END > g03 $$$$ bcl3_3a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 10 9 0 0 0 0 0 0 0 0999 V2000 2.2036 -0.0015 -0.0042 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0603 -0.0014 -0.0040 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6404 -0.0004 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4920 0.0000 -0.0002 B 0 0 0 0 0 0 0 0 0 0 0 0 3.9942 -0.8191 0.6241 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9969 -0.1323 -1.0236 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9932 0.9513 0.3950 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0179 -1.4130 1.0373 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0251 -0.1901 -1.7405 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.0164 1.6043 0.7075 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 5 1 0 0 0 0 4 10 1 0 0 0 0 4 8 1 0 0 0 0 6 3 1 0 0 0 0 9 4 1 0 0 0 0 M RAD 2 1 3 2 2 M END > g03 $$$$ bcl3_7b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 18 18 0 0 0 0 0 0 0 0999 V2000 -4.1707 0.9674 0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8218 1.2736 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8768 0.2368 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2833 -1.1085 -0.0058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6303 -1.4030 -0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5681 -0.3666 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4995 0.6012 -0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4124 -0.2621 -0.0101 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2238 1.6569 -0.0082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9140 -0.0446 -0.0002 B 0 0 0 0 0 0 0 0 0 0 0 0 -4.9106 1.7564 0.0043 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4821 2.3025 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5380 -1.8936 -0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9632 -2.4322 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6240 -0.6072 0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5000 -0.7739 1.5719 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3091 1.7427 -0.0988 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5424 -0.9494 -1.4596 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 12 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 1 1 0 0 0 0 6 15 1 0 0 0 0 7 3 1 0 0 0 0 8 7 1 0 0 0 0 8 10 1 0 0 0 0 9 7 1 0 0 0 0 10 16 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bcl3_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 5 4 0 0 0 0 0 0 0 0999 V2000 0.0004 -0.0001 0.2966 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0011 -0.0006 1.6717 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7929 1.5696 -0.3237 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.7561 -0.0986 -0.3246 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.9639 -1.4707 -0.3240 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 M END > g03 $$$$ bcl3.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 4 3 0 0 0 0 0 0 0 0999 V2000 -0.0000 -0.0000 -0.0001 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.7341 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 1.5019 -0.8670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.5019 -0.8670 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 M END > g03 $$$$ bf3_2d.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 15 0 0 0 0 0 0 0 0999 V2000 2.1328 1.1866 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 1.1857 -0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0613 0.0380 -0.0087 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7006 -1.1427 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0771 -1.2110 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8053 -0.0271 0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6648 2.1269 0.0029 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1684 2.0949 -0.0076 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0734 -2.0243 -0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5650 -2.1749 0.0022 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8872 -0.0521 0.0077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5480 0.0097 0.0004 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.9954 1.3130 -0.0853 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9432 -0.7468 -1.0906 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.9338 -0.5922 1.1873 F 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 3 2 1 0 0 0 0 3 12 1 0 0 0 0 4 5 2 0 0 0 0 5 10 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 8 2 1 0 0 0 0 9 4 1 0 0 0 0 12 15 1 0 0 0 0 13 12 1 0 0 0 0 14 12 1 0 0 0 0 M END > g03 $$$$ bf3_3a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 10 9 0 0 0 0 0 0 0 0999 V2000 1.7153 -0.0022 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5726 -0.0032 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1549 0.0005 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0524 0.0001 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 3.5091 0.6295 0.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5128 -1.0194 0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5094 0.3940 -0.9521 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4289 -1.3111 0.1565 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4239 0.7926 1.0581 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.4248 0.5216 -1.2145 F 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 0 0 0 2 4 1 0 0 0 0 3 1 1 0 0 0 0 3 6 1 0 0 0 0 3 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 7 3 1 0 0 0 0 10 4 1 0 0 0 0 M RAD 2 1 3 2 2 M END > g03 $$$$ bf3_7b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 18 18 0 0 0 0 0 0 0 0999 V2000 3.4329 1.0184 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0738 1.2811 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1635 0.2161 -0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6126 -1.1138 -0.0024 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9690 -1.3662 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8738 -0.3015 0.0025 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2322 0.5331 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1168 -0.3495 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5351 1.5818 -0.0064 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6499 -0.0467 0.0009 B 0 0 0 0 0 0 0 0 0 0 0 0 4.1467 1.8313 0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7018 2.2990 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8919 -1.9216 -0.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3337 -2.3847 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9368 -0.5083 0.0046 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1188 -0.5781 1.1774 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8084 1.3216 -0.0604 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.1454 -0.6848 -1.1092 F 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 11 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 15 1 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 8 10 1 0 0 0 0 9 7 1 0 0 0 0 10 16 1 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bf3_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 5 4 0 0 0 0 0 0 0 0999 V2000 -0.0001 0.0001 0.0001 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.2382 0.4365 0.4925 F 0 0 0 0 0 0 0 0 0 0 0 0 0.8349 -0.3444 1.0723 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1925 -1.1200 -0.8207 F 0 0 0 0 0 0 0 0 0 0 0 0 0.5959 1.0278 -0.7441 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 4 1 1 0 0 0 0 5 1 1 0 0 0 0 M END > g03 $$$$ bf3.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 4 3 0 0 0 0 0 0 0 0999 V2000 0.0000 -0.0000 -0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 1.3143 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.1383 -0.6572 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.1383 -0.6572 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 M END > g03 $$$$ bh3_10.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 19 18 0 0 1 0 0 0 0 0999 V2000 0.6312 1.6564 -0.0660 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 0.2133 -0.0225 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.9981 -0.1579 -0.0079 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3797 -1.5624 -0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0962 0.7967 0.0705 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 -0.6910 0.0032 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 -0.4409 0.0531 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.1106 2.2435 -0.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7157 2.0372 0.9549 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6016 1.7617 -0.5453 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5461 -2.1703 -0.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6953 -1.8917 0.9471 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2139 -1.6750 -0.7364 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8256 1.6557 0.6790 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 1.1301 -0.9239 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9392 0.2971 0.5441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9295 0.2945 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 -1.5314 0.2042 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0362 0.0630 -0.9947 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 1 1 1 0 0 0 2 3 1 0 0 0 0 2 6 1 0 0 0 0 3 5 1 0 0 0 0 4 3 1 0 0 0 0 4 12 1 0 0 0 0 5 16 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 7 18 1 0 0 0 0 7 17 1 0 0 0 0 8 1 1 0 0 0 0 10 1 1 0 0 0 0 11 4 1 0 0 0 0 13 4 1 0 0 0 0 15 5 1 0 0 0 0 19 7 1 0 0 0 0 M RAD 1 2 2 M END > g03 $$$$ bh3_2a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 23 23 0 0 0 0 0 0 0 0999 V2000 0.0895 1.2050 -0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4607 1.1627 -0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1603 0.0153 -0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4682 -1.1405 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1009 -1.1958 0.0082 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6543 0.0027 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0001 -0.0047 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.7228 -1.2635 -0.0154 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7339 1.2474 0.0170 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7431 -0.0158 0.0019 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.3980 2.1683 -0.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0483 2.0706 -0.0188 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0660 -2.0429 0.0174 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3794 -2.1628 0.0187 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4596 -1.8609 -0.8919 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5155 -1.8541 0.8811 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7886 -1.0564 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4747 1.8458 0.8941 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5315 1.8409 -0.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7979 1.0314 0.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1298 1.1299 -0.0116 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1059 -0.5940 1.0051 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1087 -0.6185 -0.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 2 3 1 0 0 0 0 3 10 1 0 0 0 0 3 4 1 0 0 0 0 4 13 1 0 0 0 0 5 4 1 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 5 2 0 0 0 0 7 9 1 0 0 0 0 8 7 1 0 0 0 0 8 16 1 0 0 0 0 9 20 1 0 0 0 0 9 18 1 0 0 0 0 10 22 1 0 0 0 0 11 1 1 0 0 0 0 12 2 1 0 0 0 0 15 8 1 0 0 0 0 17 8 1 0 0 0 0 19 9 1 0 0 0 0 21 10 1 0 0 0 0 23 10 1 0 0 0 0 M END > g03 $$$$ bh3_2b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 28 29 0 0 1 0 0 0 0 0999 V2000 -1.1344 1.1938 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5042 1.1476 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2028 0.0001 -0.0539 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5044 -1.1476 -0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1346 -1.1940 -0.0009 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3771 -0.0002 -0.0020 C 0 0 1 0 0 0 0 0 0 0 0 0 0.9841 -0.0002 -0.0127 N 0 0 0 0 0 0 0 0 0 0 0 0 1.7278 1.2199 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1308 1.1464 -0.2819 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8119 0.0002 0.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1311 -1.1462 -0.2820 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7281 -1.2201 0.2840 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7860 0.0002 -0.0267 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.6705 2.1669 0.0227 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0922 2.0557 -0.0403 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0926 -2.0556 -0.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6709 -2.1672 0.0228 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7723 1.3729 1.3699 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2390 2.0799 -0.1665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6965 2.0220 0.0348 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0824 1.1348 -1.3799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0827 -1.1345 -1.3800 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6970 -2.0216 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2396 -2.0801 -0.1667 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7727 -1.3732 1.3698 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1611 1.0020 -0.5930 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1613 -1.0016 -0.5929 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1471 0.0002 1.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 5 2 0 0 0 0 5 17 1 0 0 0 0 6 7 1 6 0 0 0 6 1 1 0 0 0 0 6 5 1 0 0 0 0 7 12 1 0 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 9 20 1 0 0 0 0 9 10 1 0 0 0 0 9 8 1 0 0 0 0 11 23 1 0 0 0 0 11 10 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 13 28 1 0 0 0 0 15 2 1 0 0 0 0 16 4 1 0 0 0 0 19 8 1 0 0 0 0 21 9 1 0 0 0 0 22 11 1 0 0 0 0 24 12 1 0 0 0 0 26 13 1 0 0 0 0 27 13 1 0 0 0 0 M END > g03 $$$$ bh3_2c.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 19 19 0 0 0 0 0 0 0 0999 V2000 -0.4241 -1.0000 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9479 -1.1548 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7943 -0.1197 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2871 1.1297 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0596 1.3749 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9495 0.2922 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3698 -0.3166 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.2490 0.5767 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1787 -0.5004 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0522 -1.8783 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4021 -2.1359 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0139 1.9312 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4380 2.3875 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8056 0.2201 -0.9952 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8055 0.2194 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5871 -1.5050 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1670 -0.0499 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0563 -1.1157 -0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0562 -1.1158 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 8 1 0 0 0 0 6 5 1 0 0 0 0 7 15 1 0 0 0 0 8 9 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 1 1 0 0 0 0 11 2 1 0 0 0 0 14 7 1 0 0 0 0 16 7 1 0 0 0 0 18 9 1 0 0 0 0 M END > g03 $$$$ bh3_2d.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 15 0 0 0 0 0 0 0 0999 V2000 1.1630 1.1959 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 1.1588 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8926 -0.0000 -0.0196 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2175 -1.1588 -0.0131 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1630 -1.1959 0.0037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8680 0.0000 0.0118 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4846 0.0000 0.0182 B 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 2.1505 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 2.0556 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8215 -2.0556 -0.0232 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6695 -2.1505 0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9501 0.0000 0.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 -1.0032 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8152 -0.0000 1.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8565 1.0032 -0.5419 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 7 14 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 13 7 1 0 0 0 0 15 7 1 0 0 0 0 M END > g03 $$$$ bh3_2e.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 27 28 0 0 1 0 0 0 0 0999 V2000 -1.1367 -0.6136 0.7214 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4349 -1.0803 0.7165 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4122 -0.4476 0.0503 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1358 0.6804 -0.6183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8632 1.2164 -0.6390 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8392 0.5573 0.0293 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.8893 -1.0400 0.0956 B 0 0 0 0 0 0 0 0 0 0 0 0 0.5285 1.1813 0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6096 2.3936 0.1112 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7355 0.3199 -0.0110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7108 -0.9513 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8789 -1.6982 -0.6689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0673 -1.1862 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0959 0.0815 0.4160 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9366 0.8366 0.4811 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3786 -1.1519 1.2736 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7278 -1.9779 1.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9662 1.1411 -1.1338 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6694 2.1353 -1.1749 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3106 -0.8553 1.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5392 -0.4510 -0.7324 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8044 -2.2224 -0.1417 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7894 -1.3483 -0.9951 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8612 -2.6780 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9751 -1.7741 -0.2165 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0230 0.4771 0.8108 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9412 1.8278 0.9171 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 2 1 2 0 0 0 0 2 17 1 0 0 0 0 3 7 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 4 2 0 0 0 0 5 6 1 0 0 0 0 6 8 1 1 0 0 0 6 1 1 0 0 0 0 7 20 1 0 0 0 0 8 9 2 0 0 0 0 10 8 1 0 0 0 0 10 15 2 0 0 0 0 11 10 1 0 0 0 0 12 11 2 0 0 0 0 12 13 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 26 1 0 0 0 0 15 27 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 0 0 0 0 21 7 1 0 0 0 0 22 7 1 0 0 0 0 23 11 1 0 0 0 0 24 12 1 0 0 0 0 25 13 1 0 0 0 0 M END > g03 $$$$ bh3_2f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 15 0 0 0 0 0 0 0 0999 V2000 -0.7000 1.8488 0.0045 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7210 0.9181 -0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4698 -0.3986 -0.0198 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2064 -0.8390 -0.0159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8530 0.0485 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6162 1.4142 0.0101 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4566 -0.5654 0.0020 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.6753 -1.4445 0.0190 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.9367 2.9030 0.0092 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7643 1.1999 -0.0204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0620 -1.9106 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4416 2.1138 0.0186 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9362 -1.6359 1.1853 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 -0.9367 -0.5626 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2866 -2.4529 -0.5175 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 3 2 1 0 0 0 0 3 8 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 12 1 0 0 0 0 8 13 1 0 0 0 0 10 2 1 0 0 0 0 11 4 1 0 0 0 0 14 8 1 0 0 0 0 15 8 1 0 0 0 0 M END > g03 $$$$ bh3_2g.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 18 18 0 0 1 0 0 0 0 0999 V2000 0.3171 1.2015 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6974 1.1601 0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3682 0.0004 0.0190 N 0 0 0 0 0 0 0 0 0 0 0 0 1.6958 -1.1588 0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3160 -1.1985 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3765 0.0021 -0.0223 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9621 -0.0020 -0.0155 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.8844 0.0004 -0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3846 -1.0613 -0.6416 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3881 1.0919 -0.5851 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.3529 -0.0338 1.2474 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.1942 2.1535 -0.0169 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3003 2.0570 0.0217 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2979 -2.0563 0.0220 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1968 -2.1498 -0.0175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2858 -0.0185 -1.1820 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3303 1.0093 0.5298 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3277 -0.9993 0.5567 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 13 1 0 0 0 0 4 3 1 0 0 0 0 4 14 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 6 1 1 0 0 0 0 6 8 1 1 0 0 0 7 3 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 11 1 0 0 0 0 9 8 1 0 0 0 0 10 8 1 0 0 0 0 12 1 1 0 0 0 0 15 5 1 0 0 0 0 16 7 1 0 0 0 0 M END > g03 $$$$ bh3_2h.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 16 16 0 0 1 0 0 0 0 0999 V2000 -0.3873 1.2034 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 1.1600 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6630 0.0000 -0.0169 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9916 -1.1600 -0.0138 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3873 -1.2034 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 0.0000 0.0008 C 0 0 2 0 0 0 0 0 0 0 0 0 3.2564 -0.0000 0.0245 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.5231 0.0000 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6744 -0.0000 0.0114 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 2.1527 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 2.0573 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5939 -2.0573 -0.0213 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9024 -2.1527 -0.0027 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5724 -0.0005 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 -1.0047 -0.5321 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6248 1.0051 -0.5313 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 13 1 0 0 0 0 5 6 1 0 0 0 0 6 8 1 6 0 0 0 7 14 1 0 0 0 0 8 9 3 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 15 7 1 0 0 0 0 16 7 1 0 0 0 0 M END > g03 $$$$ bh3_2i.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 21 21 0 0 0 0 0 0 0 0999 V2000 -1.1879 0.0344 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 1.4148 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 2.0841 0.0176 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1588 1.4148 0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1879 0.0344 -0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.6785 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.6837 -0.0152 B 0 0 0 0 0 0 0 0 0 0 0 0 2.4953 -0.7122 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6419 -1.4284 1.1182 F 0 0 0 0 0 0 0 0 0 0 0 0 3.5420 0.1051 -0.0972 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -1.5732 -1.0226 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4953 -0.7122 -0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6419 -1.4284 1.1182 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5577 -1.5732 -1.0226 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5420 0.1051 -0.0972 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.0573 2.0159 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0573 2.0159 0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.7631 -0.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 4.0414 0.5455 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0050 4.0414 0.5456 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 4.0036 -1.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 2 16 1 0 0 0 0 4 3 1 0 0 0 0 4 17 1 0 0 0 0 5 8 1 0 0 0 0 5 4 2 0 0 0 0 6 1 1 0 0 0 0 6 5 1 0 0 0 0 7 3 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 9 1 0 0 0 0 10 8 1 0 0 0 0 11 8 1 0 0 0 0 12 13 1 0 0 0 0 14 12 1 0 0 0 0 15 12 1 0 0 0 0 18 6 1 0 0 0 0 21 7 1 0 0 0 0 M END > g03 $$$$ bh3_2j.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 15 0 0 1 0 0 0 0 0999 V2000 -0.0728 1.1931 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4541 1.1567 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1207 -0.0007 -0.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4533 -1.1576 -0.0150 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0720 -1.1932 -0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6484 0.0002 0.0018 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7166 -2.7046 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7149 2.7051 -0.0016 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3423 0.0007 0.0099 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.7216 -0.0011 0.0271 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.0429 2.0633 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0416 -2.0646 -0.0225 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0305 -0.0009 1.1960 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0831 1.0039 -0.5311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0825 -1.0067 -0.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 3 10 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 5 6 1 0 0 0 0 6 9 1 6 0 0 0 10 13 1 0 0 0 0 11 2 1 0 0 0 0 12 4 1 0 0 0 0 14 10 1 0 0 0 0 15 10 1 0 0 0 0 M END > g03 $$$$ bh3_2k.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 18 18 0 0 0 0 0 0 0 0999 V2000 -0.3542 -1.1383 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7282 -1.1727 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4250 -0.0296 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8007 1.1457 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4166 1.2124 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3513 0.0611 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 2.4125 -0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 0.3166 -2.2800 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0234 -0.1123 -0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 1.8629 0.0110 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4216 1.2132 -0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -0.6430 -1.0757 F 0 0 0 0 0 0 0 0 0 0 0 0 2.3062 -0.6429 1.0758 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.2777 -2.1035 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4025 2.0429 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 -0.7215 -0.9961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3299 -0.7221 0.9957 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4317 1.0197 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 8 1 0 0 0 0 2 14 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 5 6 2 0 0 0 0 5 4 1 0 0 0 0 6 10 1 0 0 0 0 6 1 1 0 0 0 0 7 5 1 0 0 0 0 9 3 1 0 0 0 0 9 18 1 0 0 0 0 9 17 1 0 0 0 0 10 13 1 0 0 0 0 11 10 1 0 0 0 0 12 10 1 0 0 0 0 15 4 1 0 0 0 0 16 9 1 0 0 0 0 M END > g03 $$$$ bh3_2l.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 19 19 0 0 0 0 0 0 0 0999 V2000 -1.1674 -0.1951 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1581 1.1848 -0.0113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.8534 -0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1581 1.1848 -0.0115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1674 -0.1951 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -0.9306 0.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 3.4581 0.0188 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.4584 -0.8916 0.0010 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.4604 -0.2076 -0.0043 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4333 -2.1041 0.0063 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4584 -0.8916 0.0007 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4332 -2.1041 0.0065 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4604 -0.2077 -0.0041 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0666 1.7704 -0.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0667 1.7704 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -2.0119 0.0074 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0001 3.7669 1.1865 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 3.8084 -0.5411 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0066 3.8084 -0.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 6 1 0 0 0 0 2 1 2 0 0 0 0 3 4 1 0 0 0 0 3 2 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 5 11 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 7 17 1 0 0 0 0 8 10 2 0 0 0 0 9 8 2 0 0 0 0 11 12 2 0 0 0 0 13 11 2 0 0 0 0 14 2 1 0 0 0 0 15 4 1 0 0 0 0 18 7 1 0 0 0 0 19 7 1 0 0 0 0 M END > g03 $$$$ bh3_2m.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 19 19 0 0 1 0 0 0 0 0999 V2000 1.1727 0.1491 -0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1490 1.5267 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0017 2.2027 -0.0148 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1510 1.5255 -0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1736 0.1475 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0002 -0.6051 0.0024 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0005 3.8069 0.0202 B 0 0 0 0 0 0 0 0 0 0 0 0 0.0026 -2.2913 0.0071 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.5029 -0.4695 -0.0488 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3448 0.0250 0.6715 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6701 -1.3990 -0.8070 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5036 -0.4710 0.0466 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3476 0.0240 -0.6709 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6691 -1.4014 0.8041 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0637 2.1045 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0664 2.1015 -0.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0241 4.1563 -0.5056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0410 4.1140 1.1873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9888 4.1548 -0.5725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 15 1 0 0 0 0 3 2 1 0 0 0 0 3 7 1 0 0 0 0 4 3 1 0 0 0 0 4 5 2 0 0 0 0 5 12 1 0 0 0 0 6 8 1 6 0 0 0 6 5 1 0 0 0 0 7 18 1 0 0 0 0 9 1 1 0 0 0 0 9 10 2 0 0 0 0 11 9 2 0 0 0 0 12 14 2 0 0 0 0 13 12 2 0 0 0 0 16 4 1 0 0 0 0 17 7 1 0 0 0 0 19 7 1 0 0 0 0 M END > g03 $$$$ bh3_2n.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 21 21 0 0 0 0 0 0 0 0999 V2000 -1.2335 1.3882 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1810 0.0015 -0.0055 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0139 -0.6413 -0.0260 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1682 0.0732 -0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1430 1.4597 -0.0049 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 2.1298 -0.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4560 -0.7753 0.0511 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4771 -0.6406 0.0479 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1025 -2.2342 -0.0579 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.2022 1.8688 -0.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0827 1.9948 0.0131 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0993 3.2118 -0.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6197 -1.3380 -0.8685 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4407 -1.4936 0.8709 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2864 -0.0860 0.1945 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2718 0.0779 0.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4778 -1.4018 0.8288 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6819 -1.1499 -0.8951 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9475 -2.6938 -0.4094 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9723 -2.5434 -0.8349 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3906 -2.6060 1.0627 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 3 2 1 0 0 0 0 3 4 1 0 0 0 0 4 8 1 0 0 0 0 5 4 2 0 0 0 0 5 11 1 0 0 0 0 6 1 1 0 0 0 0 6 5 1 0 0 0 0 7 15 1 0 0 0 0 7 14 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 3 1 0 0 0 0 9 21 1 0 0 0 0 12 6 1 0 0 0 0 13 7 1 0 0 0 0 18 8 1 0 0 0 0 19 9 1 0 0 0 0 20 9 1 0 0 0 0 M END > g03 $$$$ bh3_3a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 10 9 0 0 0 0 0 0 0 0999 V2000 0.5505 -0.0003 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 -0.0005 -0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9939 0.0002 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 0.0003 0.0004 B 0 0 0 0 0 0 0 0 0 0 0 0 2.3543 -0.8290 0.6080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3553 -0.1110 -1.0212 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 0.9410 0.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4907 -0.5824 0.9966 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4903 1.1547 0.0073 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4921 -0.5710 -1.0020 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 4 1 0 0 0 0 3 7 1 0 0 0 0 3 5 1 0 0 0 0 4 9 1 0 0 0 0 4 8 1 0 0 0 0 6 3 1 0 0 0 0 10 4 1 0 0 0 0 M RAD 2 1 3 2 2 M END > g03 $$$$ bh3_3b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 17 17 0 0 0 0 0 0 0 0999 V2000 1.6256 1.2187 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2432 1.2184 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4442 0.0001 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2430 -1.2183 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6255 -1.2188 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2840 -0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6195 -0.0001 0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8672 0.0001 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0137 -0.0002 -0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.5581 -0.0002 0.0001 B 0 0 0 0 0 0 0 0 0 0 0 0 2.1938 2.1388 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3067 2.1497 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3070 -2.1495 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1935 -2.1390 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9100 -0.5763 0.9997 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9023 1.1553 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9101 -0.5763 -0.9995 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 1 2 0 0 0 0 3 8 1 0 0 0 0 4 3 2 0 0 0 0 4 5 1 0 0 0 0 5 14 1 0 0 0 0 5 6 2 0 0 0 0 6 7 1 0 0 0 0 9 8 1 0 0 0 0 9 10 1 0 0 0 0 10 15 1 0 0 0 0 12 2 1 0 0 0 0 13 4 1 0 0 0 0 16 10 1 0 0 0 0 17 10 1 0 0 0 0 M RAD 2 8 3 9 2 M END > g03 $$$$ bh3_4a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 50 52 0 0 0 0 0 0 0 0999 V2000 0.0449 -0.0428 1.1437 P 0 0 0 0 0 0 0 0 0 0 0 0 1.6347 -0.4708 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4318 1.5471 0.4540 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1469 -1.2202 0.4937 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8574 -0.3993 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0845 -0.7315 -1.4819 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1268 -1.1430 -0.6405 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9204 -1.2184 0.7354 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6754 -0.8814 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0285 1.6654 -0.8078 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3416 2.9058 -1.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0669 4.0642 -0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4815 3.9622 0.6710 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1723 2.7063 1.1807 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5031 -0.9751 0.7068 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4737 -1.8727 0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0844 -3.0486 -0.3614 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7284 -3.3080 -0.5714 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7717 -2.4035 -0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0450 -0.0441 3.0537 B 0 0 0 0 0 0 0 0 0 0 0 0 5.2916 -1.4440 -1.2452 O 0 0 0 0 0 0 0 0 0 0 0 0 6.3785 -1.8591 -0.4377 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4050 5.2318 -1.1712 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1428 6.4314 -0.4656 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9485 -3.9808 -0.8104 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3332 -3.7631 -0.6114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0586 -0.0823 -1.6118 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2682 -0.6794 -2.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7116 -1.5320 1.4022 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5192 -0.9395 2.3295 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2573 0.7761 -1.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8050 3.0065 -2.2995 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2699 4.8435 1.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2774 2.6331 2.1642 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8117 -0.0642 1.2102 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5172 -1.6522 0.4616 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4465 -4.2268 -1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2760 -2.6238 -0.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8894 0.7280 3.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0764 0.2982 3.3503 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2781 -1.1850 3.3753 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2085 -2.0514 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6625 -1.0777 0.2716 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1366 -2.7747 0.1079 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4795 7.2445 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6926 6.4610 0.4784 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0741 6.5460 -0.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8451 -4.6218 -1.0383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5722 -3.6922 0.4528 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6668 -2.8546 -1.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 1 1 0 0 0 0 2 9 2 0 0 0 0 3 1 1 0 0 0 0 3 14 2 0 0 0 0 4 15 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 9 30 1 0 0 0 0 10 3 1 0 0 0 0 11 10 2 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 13 14 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 16 36 1 0 0 0 0 16 15 2 0 0 0 0 17 16 1 0 0 0 0 18 17 2 0 0 0 0 18 19 1 0 0 0 0 19 4 2 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 39 1 0 0 0 0 21 7 1 0 0 0 0 21 22 1 0 0 0 0 22 44 1 0 0 0 0 22 43 1 0 0 0 0 23 12 1 0 0 0 0 23 24 1 0 0 0 0 24 47 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 25 17 1 0 0 0 0 26 49 1 0 0 0 0 27 5 1 0 0 0 0 28 6 1 0 0 0 0 31 10 1 0 0 0 0 32 11 1 0 0 0 0 37 18 1 0 0 0 0 38 19 1 0 0 0 0 42 22 1 0 0 0 0 45 24 1 0 0 0 0 48 26 1 0 0 0 0 50 26 1 0 0 0 0 M END > g03 $$$$ bh3_4b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 38 40 0 0 0 0 0 0 0 0999 V2000 0.0267 -0.0246 0.9073 P 0 0 0 0 0 0 0 0 0 0 0 0 -1.0510 -1.2797 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6588 -0.2868 0.1964 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5761 1.5457 0.2634 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6888 -1.0926 -1.0364 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4867 -2.0981 -1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6536 -3.2926 -0.8740 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0243 -3.4820 0.3513 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2267 -2.4779 0.8852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7797 -0.2123 1.0217 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0504 -0.3948 0.4868 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2028 -0.6524 -0.8697 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0854 -0.7293 -1.6974 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8168 -0.5482 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2339 2.4296 -0.4451 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 3.6523 -0.8703 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5935 3.9933 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4055 3.1137 0.1212 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 1.8965 0.5503 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0122 -0.0375 2.8172 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.5669 -0.1591 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9807 -1.9474 -2.5185 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2792 -4.0741 -1.2874 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1588 -4.4087 0.8948 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7420 -2.6205 1.8441 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6570 -0.0147 2.0799 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9186 -0.3384 1.1313 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1926 -0.7966 -1.2849 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2043 -0.9330 -2.7542 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9466 -0.6099 -1.8114 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2630 2.1713 -0.6648 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 4.3360 -1.4207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9893 4.9445 -0.9246 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4317 3.3786 0.3432 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5292 1.2110 1.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 0.0680 3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4972 -1.0802 3.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6613 0.9232 3.1527 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 2 9 2 0 0 0 0 2 1 1 0 0 0 0 3 1 1 0 0 0 0 3 10 2 0 0 0 0 4 19 1 0 0 0 0 4 1 1 0 0 0 0 5 2 1 0 0 0 0 6 5 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 24 1 0 0 0 0 9 25 1 0 0 0 0 10 26 1 0 0 0 0 11 10 1 0 0 0 0 11 27 1 0 0 0 0 12 11 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 3 1 0 0 0 0 15 4 2 0 0 0 0 16 17 2 0 0 0 0 16 15 1 0 0 0 0 17 18 1 0 0 0 0 18 34 1 0 0 0 0 18 19 2 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 20 38 1 0 0 0 0 20 37 1 0 0 0 0 21 5 1 0 0 0 0 22 6 1 0 0 0 0 23 7 1 0 0 0 0 28 12 1 0 0 0 0 29 13 1 0 0 0 0 30 14 1 0 0 0 0 31 15 1 0 0 0 0 32 16 1 0 0 0 0 33 17 1 0 0 0 0 M END > g03 $$$$ bh3_4c.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 38 40 0 0 0 0 0 0 0 0999 V2000 0.0202 -0.0195 1.2530 P 0 0 0 0 0 0 0 0 0 0 0 0 -0.4217 1.5855 0.5628 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1713 -1.1768 0.5585 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6245 -0.4473 0.5613 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 2.7321 1.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4097 3.9906 0.7921 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0146 4.0916 -0.4524 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3346 2.9653 -1.1978 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0368 1.7121 -0.6836 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5257 -0.9386 0.8088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4918 -1.8167 0.3473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 -2.9431 -0.3622 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7555 -3.2044 -0.6135 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7939 -2.3146 -0.1493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8925 -0.2909 -0.8006 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1321 -0.6321 -1.3157 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1040 -1.1294 -0.4554 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8613 -1.2914 0.8996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6143 -0.9472 1.4051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3849 5.6553 -1.0869 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.2938 -4.0420 -0.9412 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6530 -1.5516 -1.0923 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0244 -0.0444 3.1603 B 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 2.6431 2.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1767 4.8828 1.3581 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8122 3.0692 -2.1630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2930 0.8300 -1.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8268 -0.0582 1.3668 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5418 -1.6358 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4684 -4.0904 -1.1644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2516 -2.5208 -0.3428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1310 0.0995 -1.4671 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3485 -0.5131 -2.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6351 -1.6780 1.5494 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 -1.0664 2.4630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1429 0.3223 3.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1768 -1.1935 3.4684 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8318 0.7059 3.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 1 1 0 0 0 0 2 5 2 0 0 0 0 3 10 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 4 19 2 0 0 0 0 5 24 1 0 0 0 0 6 5 1 0 0 0 0 6 25 1 0 0 0 0 7 6 2 0 0 0 0 8 9 2 0 0 0 0 8 7 1 0 0 0 0 9 2 1 0 0 0 0 10 28 1 0 0 0 0 11 29 1 0 0 0 0 11 10 2 0 0 0 0 12 11 1 0 0 0 0 13 12 2 0 0 0 0 13 14 1 0 0 0 0 14 3 2 0 0 0 0 15 4 1 0 0 0 0 16 15 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 19 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 7 1 0 0 0 0 21 12 1 0 0 0 0 22 17 1 0 0 0 0 23 36 1 0 0 0 0 23 37 1 0 0 0 0 23 38 1 0 0 0 0 26 8 1 0 0 0 0 27 9 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 32 15 1 0 0 0 0 33 16 1 0 0 0 0 M END > g03 $$$$ bh3_5a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 25 25 0 0 1 0 0 0 0 0999 V2000 -1.4235 1.4441 -0.0341 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1303 0.2343 -0.0083 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4354 -0.9823 0.0219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0560 -0.9713 0.0259 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6664 0.2311 0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0481 1.4415 -0.0239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1167 0.1853 0.0104 C 0 0 2 0 0 0 0 0 0 0 0 0 2.9763 1.3883 0.0564 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6593 -0.9497 -0.0279 O 0 0 0 0 0 0 0 0 0 0 0 0 4.1762 -1.2375 -0.0365 B 0 0 0 0 0 0 0 0 0 0 0 0 -3.4632 0.3279 -0.0144 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2328 -0.8658 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9828 2.3703 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 -1.9242 0.0426 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4842 -1.9084 0.0484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4705 2.3898 -0.0469 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4286 2.3168 0.1608 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6802 1.2726 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5817 1.4110 -0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2771 -2.4364 -0.1240 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6638 -0.6669 -0.9885 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6432 -0.8161 1.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2744 -0.5573 0.0035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0281 -1.4809 -0.8663 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0307 -1.4392 0.9191 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 14 1 0 0 0 0 4 15 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 9 1 6 0 0 0 7 8 1 0 0 0 0 8 17 1 0 0 0 0 8 18 1 0 0 0 0 10 9 1 0 0 0 0 10 22 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 12 25 1 0 0 0 0 13 1 1 0 0 0 0 16 6 1 0 0 0 0 19 8 1 0 0 0 0 20 10 1 0 0 0 0 21 10 1 0 0 0 0 23 12 1 0 0 0 0 24 12 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_5b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 24 24 0 0 1 0 0 0 0 0999 V2000 -1.9547 1.1507 -0.0327 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5531 -0.1078 -0.0034 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7288 -1.2404 0.0287 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3560 -1.1172 0.0308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2438 0.1530 0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5754 1.2859 -0.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6997 0.2501 0.0070 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4407 1.5284 0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3435 -0.8271 -0.0312 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0423 -0.2593 -0.0040 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8834 -0.9736 -0.0352 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.5804 2.0350 -0.0602 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1825 -2.2246 0.0518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 -1.9983 0.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1482 2.2785 -0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8075 2.4044 0.1209 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1237 1.4922 0.9068 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0740 1.5881 -0.8361 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3750 -0.7767 0.8985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5403 0.7084 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3670 -0.8606 -0.8558 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0935 -2.1590 -0.0947 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3102 -0.3801 -1.0013 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3040 -0.4836 0.9904 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 4 14 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 9 1 1 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 10 2 1 0 0 0 0 10 19 1 0 0 0 0 11 9 1 0 0 0 0 11 24 1 0 0 0 0 12 1 1 0 0 0 0 15 6 1 0 0 0 0 18 8 1 0 0 0 0 20 10 1 0 0 0 0 21 10 1 0 0 0 0 22 11 1 0 0 0 0 23 11 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_5c.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 21 21 0 0 1 0 0 0 0 0999 V2000 0.6708 -1.1623 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4229 0.0078 -0.0035 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8226 1.2584 -0.0428 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5603 1.3407 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3392 0.1807 0.0036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7072 -1.0700 0.0357 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8035 0.2333 0.0081 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5818 1.4868 0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4070 -0.8630 -0.0406 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2999 -0.1091 0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 -4.9433 -1.0637 -0.0414 B 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 -2.1276 0.0634 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4248 2.1563 -0.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0183 2.3188 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3065 -1.9697 0.0661 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 2.3808 0.1559 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2113 1.5404 -0.8230 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2694 1.4146 0.9175 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3707 -0.6054 0.9954 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3909 -0.4649 -0.9941 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1111 -2.2537 -0.1221 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 12 1 0 0 0 0 2 10 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 7 1 0 0 0 0 5 6 2 0 0 0 0 6 15 1 0 0 0 0 7 9 1 1 0 0 0 7 8 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 11 9 1 0 0 0 0 11 19 1 0 0 0 0 13 3 1 0 0 0 0 14 4 1 0 0 0 0 17 8 1 0 0 0 0 20 11 1 0 0 0 0 21 11 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_5d.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 24 24 0 0 1 0 0 0 0 0999 V2000 -0.7295 -1.1364 0.0813 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4796 0.0354 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 1.2765 -0.0726 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5181 1.3526 -0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2831 0.1886 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6483 -1.0595 0.0880 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 0.2346 0.0224 C 0 0 2 0 0 0 0 0 0 0 0 0 3.5357 1.4822 0.1244 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 -0.8615 -0.0727 O 0 0 0 0 0 0 0 0 0 0 0 0 4.8841 -1.0723 -0.1010 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 -0.0889 -0.0081 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4257 -0.7059 1.0952 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4058 -0.8172 -1.0500 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5948 1.0930 -0.0755 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2270 -2.0967 0.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4603 2.1784 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9873 2.3239 -0.1166 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2445 -1.9593 0.1492 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9377 2.3617 0.3294 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2891 1.3461 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0899 1.6123 -0.8105 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0410 -2.2543 -0.2669 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3256 -0.4085 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3183 -0.6900 0.9632 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 1 2 0 0 0 0 3 4 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 5 6 2 0 0 0 0 6 18 1 0 0 0 0 7 9 1 6 0 0 0 7 5 1 0 0 0 0 7 8 1 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 10 9 1 0 0 0 0 10 24 1 0 0 0 0 11 2 1 0 0 0 0 11 12 1 0 0 0 0 13 11 1 0 0 0 0 14 11 1 0 0 0 0 16 3 1 0 0 0 0 17 4 1 0 0 0 0 21 8 1 0 0 0 0 22 10 1 0 0 0 0 23 10 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_5e.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 23 23 0 0 1 0 0 0 0 0999 V2000 1.2624 1.2345 -0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8335 -0.0236 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0880 -1.1899 0.0804 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2895 -1.0834 0.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9013 0.1744 0.0271 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1199 1.3294 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3748 0.2425 0.0276 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1381 1.4980 0.1573 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9794 -0.8431 -0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.5207 -1.0348 -0.1270 B 0 0 0 0 0 0 0 0 0 0 0 0 3.3019 -0.1292 -0.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7901 -1.2416 0.0365 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9443 0.9015 -0.0721 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8841 2.1151 -0.1361 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5798 -2.1500 0.1333 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9004 -1.9730 0.1502 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5743 2.3075 -0.1113 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5295 2.3628 0.3917 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6817 1.6615 -0.7790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9011 1.3512 0.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9496 -0.3442 -1.0231 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6906 -2.2106 -0.3181 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9486 -0.6683 0.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 4 1 0 0 0 0 3 15 1 0 0 0 0 4 16 1 0 0 0 0 5 7 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 7 9 1 6 0 0 0 7 8 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 10 9 1 0 0 0 0 10 23 1 0 0 0 0 11 2 1 0 0 0 0 11 12 2 0 0 0 0 13 11 2 0 0 0 0 14 1 1 0 0 0 0 17 6 1 0 0 0 0 19 8 1 0 0 0 0 21 10 1 0 0 0 0 22 10 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_5f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 25 25 0 0 1 0 0 0 0 0999 V2000 -0.8113 1.2947 0.0192 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7723 0.2989 -0.0062 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3143 -1.0038 -0.0135 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0301 -1.3287 0.0130 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9688 -0.3001 0.0351 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5422 1.0303 0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4187 -0.5806 0.0423 C 0 0 1 0 0 0 0 0 0 0 0 0 2.9840 -1.9272 0.2373 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1667 0.4001 -0.1326 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7239 0.3646 -0.1812 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.2589 2.6958 0.0303 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4049 3.5586 0.0462 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4559 2.9017 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3016 -2.0924 -0.0458 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8822 -3.2327 -0.0419 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4759 -1.7847 -0.0739 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8275 0.5298 -0.0193 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3201 -2.3688 0.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2563 1.8420 0.0483 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2538 -2.6734 0.5276 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -2.2237 -0.6937 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7749 -1.8554 0.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 -0.4204 -1.0479 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0576 1.4936 -0.4240 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0998 -0.0153 0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 6 2 0 0 0 0 2 1 1 0 0 0 0 3 2 2 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 5 7 1 0 0 0 0 6 5 1 0 0 0 0 6 19 1 0 0 0 0 7 9 1 6 0 0 0 7 8 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 10 9 1 0 0 0 0 10 25 1 0 0 0 0 11 12 2 0 0 0 0 13 11 2 0 0 0 0 14 15 2 0 0 0 0 14 3 1 0 0 0 0 16 14 2 0 0 0 0 17 2 1 0 0 0 0 18 4 1 0 0 0 0 21 8 1 0 0 0 0 23 10 1 0 0 0 0 24 10 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_6.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 22 22 0 0 1 0 0 0 0 0999 V2000 2.6280 -1.1872 0.0548 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2425 -1.2092 0.0415 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5355 -0.0063 -0.0124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2138 1.2134 -0.0523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5991 1.2274 -0.0388 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3044 0.0286 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9332 -0.0002 -0.0263 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5446 1.0654 -0.2336 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4933 -1.1519 0.1836 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9520 1.6028 0.2318 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.8689 -1.4181 -0.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1821 -2.1160 0.0942 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7078 -2.1490 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6500 2.1362 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1301 2.1699 -0.0676 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3872 0.0418 0.0247 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 1.4450 -0.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2606 0.9898 1.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7533 2.7710 0.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8898 -2.4601 -0.4656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4988 -1.2653 0.7116 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1832 -0.7748 -0.9763 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 2 1 1 0 0 0 0 2 13 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 16 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 6 0 0 0 7 3 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 19 1 0 0 0 0 10 18 1 0 0 0 0 11 9 1 0 0 0 0 11 21 1 0 0 0 0 14 4 1 0 0 0 0 15 5 1 0 0 0 0 17 10 1 0 0 0 0 20 11 1 0 0 0 0 22 11 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_7a.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 22 22 0 0 0 0 0 0 0 0999 V2000 -1.3665 1.0339 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0067 1.2758 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9124 0.2198 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4453 -1.1098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9011 -1.3610 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8181 -0.2913 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3029 0.5353 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1967 -0.3357 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6044 1.5868 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7107 -0.0011 -0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -3.1070 -0.6323 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.0901 0.3945 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0635 1.8592 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3607 2.2957 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1580 -1.9249 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2902 -2.3709 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1672 -0.5060 0.9985 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1673 -0.5061 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8139 1.2063 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0539 -0.1066 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0017 1.0164 0.8933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0020 1.0163 -0.8929 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 3 2 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 15 1 0 0 0 0 4 5 2 0 0 0 0 5 16 1 0 0 0 0 6 5 1 0 0 0 0 6 11 1 0 0 0 0 7 9 1 0 0 0 0 7 3 1 0 0 0 0 7 8 1 0 0 0 0 8 10 1 0 0 0 0 10 17 1 0 0 0 0 11 12 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 13 1 1 0 0 0 0 14 2 1 0 0 0 0 18 10 1 0 0 0 0 19 10 1 0 0 0 0 22 12 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_7b.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 18 18 0 0 0 0 0 0 0 0999 V2000 -2.2888 1.0420 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9257 1.2911 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0258 0.2200 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4887 -1.1031 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 -1.3434 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7447 -0.2722 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3814 0.5238 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2554 -0.3581 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6961 1.5715 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7820 -0.0557 0.0001 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.9934 1.8631 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5448 2.3058 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2238 -1.9182 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2215 -2.3593 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8097 -0.4687 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2183 -0.5745 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2185 -0.5746 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9064 1.1481 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 2 1 1 0 0 0 0 2 12 1 0 0 0 0 3 2 2 0 0 0 0 4 5 2 0 0 0 0 4 3 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 1 2 0 0 0 0 7 8 1 0 0 0 0 7 3 1 0 0 0 0 7 9 1 0 0 0 0 8 10 1 0 0 0 0 10 16 1 0 0 0 0 13 4 1 0 0 0 0 14 5 1 0 0 0 0 17 10 1 0 0 0 0 18 10 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_7c.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 18 18 0 0 0 0 0 0 0 0999 V2000 -0.5811 1.3159 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7975 1.4381 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6020 0.2952 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0245 -0.9813 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3492 -1.1109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1348 0.0417 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0308 0.4757 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8221 -0.4799 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4336 1.4926 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0060 -0.1354 -0.0000 Br 0 0 0 0 0 0 0 0 0 0 0 0 5.3711 -0.3126 0.0001 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.2155 2.1917 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2603 2.4179 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6587 -1.8586 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8126 -2.0885 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7577 -0.8682 0.9989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7578 -0.8684 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5992 0.8759 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 14 1 0 0 0 0 5 4 1 0 0 0 0 5 15 1 0 0 0 0 6 10 1 0 0 0 0 6 5 2 0 0 0 0 7 3 1 0 0 0 0 7 9 1 0 0 0 0 7 8 1 0 0 0 0 8 11 1 0 0 0 0 11 16 1 0 0 0 0 12 1 1 0 0 0 0 13 2 1 0 0 0 0 17 11 1 0 0 0 0 18 11 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_7d.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 20 20 0 0 0 0 0 0 0 0999 V2000 -1.0292 1.2892 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3488 1.4326 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1638 0.2991 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6148 -0.9877 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7575 -1.1407 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5441 0.0041 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6002 0.4988 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -0.4509 0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9935 1.5191 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9452 -0.2835 0.0001 B 0 0 0 0 0 0 0 0 0 0 0 0 -3.0094 -0.1596 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6916 0.8462 -0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4518 -1.2916 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6886 2.1446 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7988 2.4177 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2656 -1.8519 0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2183 -2.1175 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3245 -0.8424 0.9988 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3243 -0.8424 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1696 0.9045 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 1 2 1 0 0 0 0 2 3 2 0 0 0 0 3 7 1 0 0 0 0 4 3 1 0 0 0 0 4 16 1 0 0 0 0 5 17 1 0 0 0 0 5 4 2 0 0 0 0 6 5 1 0 0 0 0 8 7 1 0 0 0 0 9 7 1 0 0 0 0 10 20 1 0 0 0 0 10 8 1 0 0 0 0 10 18 1 0 0 0 0 11 6 1 0 0 0 0 11 13 2 0 0 0 0 12 11 2 0 0 0 0 14 1 1 0 0 0 0 15 2 1 0 0 0 0 19 10 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_8.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 14 0 0 0 0 0 0 0 0999 V2000 0.6820 0.2084 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7377 -0.4531 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7516 1.3004 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6052 -0.4025 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6870 0.3990 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0886 -0.0667 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1470 0.1978 0.0001 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.6775 -1.4840 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5219 1.4744 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1604 -1.1528 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6097 0.3335 0.8742 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 0.3347 -0.8730 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6979 -0.1995 0.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6980 -0.1996 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9886 1.3991 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 2 1 0 0 0 0 2 7 1 0 0 0 0 4 8 1 0 0 0 0 4 5 1 0 0 0 0 5 6 1 0 0 0 0 6 11 1 0 0 0 0 7 13 1 0 0 0 0 9 5 1 0 0 0 0 10 6 1 0 0 0 0 12 6 1 0 0 0 0 14 7 1 0 0 0 0 15 7 1 0 0 0 0 M RAD 1 5 2 M END > g03 $$$$ bh3_9.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 27 26 0 0 0 0 0 0 0 0999 V2000 0.0553 0.0190 -0.0123 P 0 0 0 0 0 0 0 0 0 0 0 0 0.6851 1.0396 -0.9700 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2847 -0.7649 1.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1550 0.7837 1.0512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7430 -1.2105 -1.0272 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5132 -1.1840 0.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3029 1.3967 0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5952 -2.1962 -0.2344 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3733 2.3169 -0.4529 B 0 0 0 0 0 0 0 0 0 0 0 0 0.8007 -1.6188 1.5029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5481 -0.0562 1.8085 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6161 1.5427 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5040 0.0270 1.7599 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3446 -0.6594 -1.7552 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0483 -1.7175 -1.5863 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2321 -1.6858 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0001 -0.3122 -0.2208 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2505 -1.8706 -0.5884 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9920 1.9145 0.9226 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8663 0.6311 -0.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9283 2.1198 -0.4712 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0274 -2.9388 -0.9046 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0058 -2.7274 0.5151 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4157 -1.6879 0.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9738 2.0542 0.5781 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 2.6914 -1.3136 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5185 3.1578 -0.2300 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 2 9 1 0 0 0 0 2 1 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 8 1 0 0 0 0 5 1 1 0 0 0 0 6 16 1 0 0 0 0 6 3 1 0 0 0 0 7 19 1 0 0 0 0 7 4 1 0 0 0 0 8 24 1 0 0 0 0 8 23 1 0 0 0 0 9 27 1 0 0 0 0 9 25 1 0 0 0 0 14 5 1 0 0 0 0 15 5 1 0 0 0 0 17 6 1 0 0 0 0 18 6 1 0 0 0 0 20 7 1 0 0 0 0 21 7 1 0 0 0 0 22 8 1 0 0 0 0 26 9 1 0 0 0 0 M END > g03 $$$$ bh3_f.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 5 4 0 0 0 0 0 0 0 0999 V2000 0.6928 0.0000 -0.0001 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.7552 -0.0000 0.0000 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1109 -0.6257 -0.9721 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1105 1.1553 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -0.5293 1.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 M END > g03 $$$$ bh3.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 4 3 0 0 0 0 0 0 0 0999 V2000 -0.0000 0.0000 0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.0000 1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.0278 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 -1.0278 -0.5935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 3 1 1 0 0 0 0 4 1 1 0 0 0 0 M END > g03 $$$$ bh3_methylvinylketon.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 14 0 0 0 0 0 0 0 0999 V2000 -1.9770 -1.0606 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6492 -0.9252 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0155 0.3850 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8084 1.6409 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2292 0.4949 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2842 -0.6564 -0.0000 B 0 0 0 0 0 0 0 0 0 0 0 0 -2.4337 -2.0423 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6456 -0.2079 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0079 -1.7845 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4539 1.6708 -0.8797 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4535 1.6712 0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1403 2.4976 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3513 -0.0977 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1070 -1.3126 1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1069 -1.3126 -1.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 1 1 0 0 0 0 2 3 2 0 0 0 0 4 3 1 0 0 0 0 4 11 1 0 0 0 0 5 3 1 0 0 0 0 6 5 1 0 0 0 0 6 14 1 0 0 0 0 7 1 1 0 0 0 0 9 2 1 0 0 0 0 10 4 1 0 0 0 0 12 4 1 0 0 0 0 13 6 1 0 0 0 0 15 6 1 0 0 0 0 M RAD 1 1 2 M END > g03 $$$$ bh3_nazarov_prod.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 34 36 0 0 1 0 0 0 0 0999 V2000 1.7118 -0.2661 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7351 1.1642 -0.1102 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7034 -0.9670 0.5789 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3169 -2.3181 0.8761 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5873 -2.9594 -0.2895 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2898 -2.2053 -0.5795 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5685 -0.7490 -0.5235 C 0 0 2 0 0 0 0 0 0 0 0 0 0.4763 1.6280 -0.7487 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6882 1.8796 0.2659 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3216 0.3435 -1.0363 C 0 0 2 0 0 0 0 0 0 0 0 0 2.6856 3.4255 0.1135 B 0 0 0 0 0 0 0 0 0 0 0 0 -1.6897 0.2886 -0.3866 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8296 0.0459 -1.1451 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0801 -0.0246 -0.5371 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1966 0.1450 0.8363 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0580 0.3839 1.6023 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8129 0.4519 0.9932 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2370 -2.8449 1.1180 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6739 -2.2978 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3887 -4.0044 -0.0517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2370 -2.9361 -1.1681 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 -2.4695 -1.5546 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4818 -2.4485 0.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0399 2.3133 -0.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7100 2.2042 -1.6478 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4565 0.2137 -2.1143 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7279 3.8060 0.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5960 3.6718 -1.0700 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7241 3.8471 0.7192 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7366 -0.0836 -2.2180 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9616 -0.2108 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1686 0.0918 1.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1428 0.5161 2.6740 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9236 0.6328 1.5907 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 2 0 0 0 0 2 9 1 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 4 1 0 0 0 0 6 5 1 0 0 0 0 6 23 1 0 0 0 0 7 6 1 6 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 8 24 1 0 0 0 0 10 26 1 6 0 0 0 10 8 1 0 0 0 0 10 7 1 0 0 0 0 10 12 1 0 0 0 0 11 9 1 0 0 0 0 11 27 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 13 14 2 0 0 0 0 13 12 1 0 0 0 0 14 15 1 0 0 0 0 15 32 1 0 0 0 0 15 16 2 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 16 1 0 0 0 0 21 5 1 0 0 0 0 22 6 1 0 0 0 0 25 8 1 0 0 0 0 28 11 1 0 0 0 0 30 13 1 0 0 0 0 31 14 1 0 0 0 0 M RAD 1 7 2 M END > g03 $$$$ bh3_nazarov_starting.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 34 35 0 0 1 0 0 0 0 0999 V2000 -2.1299 0.1409 0.0886 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1663 1.2576 0.0924 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6769 -1.0214 0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7051 -1.9688 0.9159 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6260 -2.1472 -0.2714 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3271 -0.8242 -0.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3579 0.3036 -0.4269 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2580 1.1000 0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6740 2.4113 0.0074 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9141 -0.0504 -0.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9082 3.7451 -0.1427 B 0 0 0 0 0 0 0 0 0 0 0 0 2.3559 -0.2325 -0.0752 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 0.7940 0.2432 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6189 0.5500 0.2429 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1049 -0.7176 -0.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2231 -1.7430 -0.3971 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8576 -1.4999 -0.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1928 -2.8890 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -1.6041 1.7824 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3428 -2.9424 -0.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0292 -2.4498 -1.1359 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7733 -0.8117 -1.5468 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1530 -0.6701 0.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6234 1.2849 -0.7960 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7985 2.0087 0.4183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3428 -0.9301 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7566 4.5802 -0.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3081 3.9545 0.8909 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1399 3.6386 -1.0743 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8922 1.7835 0.4886 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3086 1.3471 0.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1721 -0.9018 -0.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5988 -2.7271 -0.6463 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1604 -2.2923 -0.6447 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 2 9 1 1 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 20 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 6 5 1 0 0 0 0 6 23 1 0 0 0 0 7 1 2 0 0 0 0 8 25 1 0 0 0 0 10 12 1 0 0 0 0 10 8 2 0 0 0 0 11 9 1 0 0 0 0 11 28 1 0 0 0 0 12 13 2 0 0 0 0 13 30 1 0 0 0 0 14 13 1 0 0 0 0 14 31 1 0 0 0 0 15 32 1 0 0 0 0 15 14 2 0 0 0 0 16 17 2 0 0 0 0 16 15 1 0 0 0 0 17 12 1 0 0 0 0 21 5 1 0 0 0 0 22 6 1 0 0 0 0 24 7 1 0 0 0 0 26 10 1 0 0 0 0 27 11 1 0 0 0 0 29 11 1 0 0 0 0 33 16 1 0 0 0 0 34 17 1 0 0 0 0 M RAD 1 2 2 M END > g03 $$$$ methylvinylketon.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 11 10 0 0 0 0 0 0 0 0999 V2000 1.9173 0.1575 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8620 -0.6531 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5424 -0.1807 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8178 1.2958 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4486 -0.9973 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9273 -0.2339 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8101 1.2364 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9766 -1.7322 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3735 1.7651 0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3732 1.7650 -0.8799 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8928 1.4606 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 2 3 1 0 0 0 0 4 3 1 0 0 0 0 4 9 1 0 0 0 0 5 3 2 0 0 0 0 6 1 1 0 0 0 0 7 1 1 0 0 0 0 8 2 1 0 0 0 0 10 4 1 0 0 0 0 11 4 1 0 0 0 0 M END > g03 $$$$ nazarov_prod.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 30 32 0 0 1 0 0 0 0 0999 V2000 -1.8544 0.3459 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6192 1.7920 -0.0556 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9504 -0.1623 0.6235 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8238 -1.5633 0.8921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2752 -2.3167 -0.3060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8635 -1.8283 -0.6294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -0.3431 -0.5352 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2927 1.9740 -0.7623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3493 2.6743 0.3514 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2376 0.5572 -1.0534 C 0 0 1 0 0 0 0 0 0 0 0 0 1.5644 0.2371 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6352 -0.2490 -1.1387 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8437 -0.5609 -0.5210 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9891 -0.3904 0.8496 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9200 0.0913 1.6017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7170 0.3991 0.9819 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 -1.9091 1.1679 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -1.6854 1.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2855 -3.3856 -0.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9348 -2.1434 -1.1605 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1326 -2.2485 0.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5484 -2.1444 -1.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4504 2.5513 -1.6749 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3793 2.5512 -0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3555 0.3998 -2.1300 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5213 -0.3797 -2.2098 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6703 -0.9355 -1.1127 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9284 -0.6312 1.3323 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0262 0.2250 2.6715 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.7693 1.5686 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 1 1 0 0 0 0 2 9 2 0 0 0 0 3 4 1 0 0 0 0 4 17 1 0 0 0 0 4 18 1 0 0 0 0 5 19 1 0 0 0 0 5 4 1 0 0 0 0 6 7 1 0 0 0 0 6 5 1 0 0 0 0 6 21 1 0 0 0 0 7 1 2 0 0 0 0 8 24 1 0 0 0 0 8 2 1 0 0 0 0 10 25 1 6 0 0 0 10 8 1 0 0 0 0 10 7 1 0 0 0 0 10 11 1 0 0 0 0 11 16 2 0 0 0 0 12 13 2 0 0 0 0 12 11 1 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 14 15 2 0 0 0 0 15 29 1 0 0 0 0 16 30 1 0 0 0 0 16 15 1 0 0 0 0 20 5 1 0 0 0 0 22 6 1 0 0 0 0 23 8 1 0 0 0 0 26 12 1 0 0 0 0 27 13 1 0 0 0 0 M END > g03 $$$$ nazarov_starting.log OpenBabel04202011593D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 30 31 0 0 0 0 0 0 0 0999 V2000 2.3580 0.3451 -0.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0554 1.0780 -0.0311 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2422 -1.0099 -0.0417 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4438 -1.6980 -0.3798 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6145 -1.1681 0.4214 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8409 0.2927 0.0532 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5259 0.9976 -0.0373 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1774 0.2674 -0.0200 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0386 2.3012 -0.0314 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3721 0.8760 -0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6902 0.2466 0.0087 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8762 -1.1421 0.0256 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1528 -1.6790 0.0386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 -0.8426 0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0981 0.5363 0.0194 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8180 1.0741 0.0066 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2529 -2.7522 -0.1874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6292 -1.5601 -1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5002 -1.7729 0.2235 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3783 -1.2583 1.4852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4729 0.7905 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3733 0.3699 -0.9010 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4839 2.0788 -0.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0734 -0.8089 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3741 1.9638 -0.0078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -1.8044 0.0297 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2839 -2.7540 0.0519 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2640 -1.2677 0.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9602 1.1917 0.0172 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 2.1493 -0.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 3 1 1 0 0 0 0 4 17 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 5 20 1 0 0 0 0 6 5 1 0 0 0 0 6 21 1 0 0 0 0 7 1 2 0 0 0 0 7 6 1 0 0 0 0 8 10 2 0 0 0 0 9 2 2 0 0 0 0 10 11 1 0 0 0 0 11 12 1 0 0 0 0 12 26 1 0 0 0 0 12 13 2 0 0 0 0 13 27 1 0 0 0 0 14 13 1 0 0 0 0 14 28 1 0 0 0 0 15 14 2 0 0 0 0 16 11 2 0 0 0 0 16 15 1 0 0 0 0 18 4 1 0 0 0 0 19 5 1 0 0 0 0 22 6 1 0 0 0 0 23 7 1 0 0 0 0 24 8 1 0 0 0 0 25 10 1 0 0 0 0 29 15 1 0 0 0 0 30 16 1 0 0 0 0 M END > g03 $$$$ 1k_f.log OpenBabel07132008393D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 53 58 0 0 0 0 0 0 0 0999 V2000 -0.2367 -0.2181 0.7906 B 0 0 0 0 0 0 0 0 0 0 0 0 2.0740 -1.1892 -0.2451 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9524 -1.3236 0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8684 -2.5460 1.2195 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8248 -3.5164 1.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9946 -3.3486 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0258 -4.3106 0.3518 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1326 -4.1034 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2625 -2.9202 -1.1595 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2853 -1.9684 -1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1209 -2.1444 -0.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2333 -2.8062 1.9333 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6279 -4.6405 1.8828 F 0 0 0 0 0 0 0 0 0 0 0 0 3.9492 -5.4479 1.0406 F 0 0 0 0 0 0 0 0 0 0 0 0 6.1014 -5.0082 -0.4765 F 0 0 0 0 0 0 0 0 0 0 0 0 6.3533 -2.7436 -1.8964 F 0 0 0 0 0 0 0 0 0 0 0 0 4.4805 -0.8689 -1.8423 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.8230 -0.0100 0.6557 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7165 -0.7187 0.2671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9996 -1.8432 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2640 -2.2331 -0.8699 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3907 -1.5058 -0.4455 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7193 -1.8635 -0.7702 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7725 -1.1131 -0.3420 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5522 0.0360 0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2850 0.4099 0.7706 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1623 -0.3422 0.3472 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0013 -2.6001 -0.9980 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4092 -3.3246 -1.6280 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9790 -2.9436 -1.5048 F 0 0 0 0 0 0 0 0 0 0 0 0 -8.0195 -1.4489 -0.6479 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.6010 0.7451 0.8374 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1472 1.5053 1.5131 F 0 0 0 0 0 0 0 0 0 0 0 0 1.1395 1.9951 0.8396 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1510 1.2764 0.2197 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4534 1.9400 -0.8600 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1316 3.2098 -1.2529 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8600 3.9483 -0.5825 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2284 5.2655 -0.9392 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2107 5.9262 -0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8758 5.3035 0.8043 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5443 4.0353 1.1784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5291 3.3131 0.5051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3905 1.3213 -1.5910 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7767 3.7359 -2.2990 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6257 5.8980 -1.9445 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5564 7.1630 -0.6005 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8272 5.9762 1.4421 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 3.5086 2.2044 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2275 -0.0843 -0.9948 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8333 1.3981 1.8218 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6300 1.1172 1.3604 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 -0.1033 2.2166 F 0 0 0 0 0 0 0 0 0 0 0 0 1 53 1 0 0 0 0 2 3 1 0 0 0 0 3 1 1 0 0 0 0 3 4 2 0 0 0 0 4 12 1 0 0 0 0 5 4 1 0 0 0 0 5 13 1 0 0 0 0 6 5 2 0 0 0 0 7 6 1 0 0 0 0 7 14 1 0 0 0 0 8 7 2 0 0 0 0 9 10 2 0 0 0 0 9 8 1 0 0 0 0 10 11 1 0 0 0 0 11 2 2 0 0 0 0 11 6 1 0 0 0 0 15 8 1 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 52 1 0 0 0 0 19 18 2 0 0 0 0 19 1 1 0 0 0 0 20 19 1 0 0 0 0 21 20 2 0 0 0 0 21 22 1 0 0 0 0 22 27 1 0 0 0 0 23 22 2 0 0 0 0 23 24 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 25 32 1 0 0 0 0 26 33 1 0 0 0 0 27 18 1 0 0 0 0 27 26 2 0 0 0 0 28 20 1 0 0 0 0 29 21 1 0 0 0 0 30 23 1 0 0 0 0 31 24 1 0 0 0 0 34 51 1 0 0 0 0 35 1 1 0 0 0 0 35 34 2 0 0 0 0 36 35 1 0 0 0 0 37 36 2 0 0 0 0 37 38 1 0 0 0 0 38 43 1 0 0 0 0 39 38 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 43 34 1 0 0 0 0 43 42 2 0 0 0 0 44 36 1 0 0 0 0 45 37 1 0 0 0 0 46 39 1 0 0 0 0 47 40 1 0 0 0 0 50 2 1 0 0 0 0 M END > g03 $$$$ 1k.log OpenBabel07132008393D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 52 57 0 0 0 0 0 0 0 0999 V2000 -0.1775 -0.2287 0.1425 B 0 0 0 0 0 0 0 0 0 0 0 0 1.1256 1.9166 -0.4511 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1424 1.2965 0.2829 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5866 2.1408 1.1513 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 3.4740 1.2758 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6595 4.1041 0.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9418 5.4826 0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9230 6.0443 -0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6730 5.2560 -1.0625 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4277 3.9176 -1.1676 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4199 3.2992 -0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5468 1.6177 1.9141 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.0742 4.1774 2.1395 F 0 0 0 0 0 0 0 0 0 0 0 0 0.2630 6.2761 1.4114 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1832 7.3379 -0.0981 F 0 0 0 0 0 0 0 0 0 0 0 0 3.6161 5.8334 -1.7911 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1682 3.2235 -2.0222 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.7118 -0.0181 -0.2939 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6587 -0.7297 0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0007 -1.9650 0.8246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2766 -2.4321 0.8988 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3500 -1.6990 0.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6869 -2.1444 0.3829 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6893 -1.3996 -0.1705 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4060 -0.1730 -0.7904 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1232 0.2894 -0.8446 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0583 -0.4514 -0.2801 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0396 -2.7109 1.3710 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4964 -3.5972 1.5045 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.0115 -3.2994 0.9537 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.9417 -1.8211 -0.1356 F 0 0 0 0 0 0 0 0 0 0 0 0 -7.4021 0.5212 -1.3189 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.9149 1.4545 -1.4444 F 0 0 0 0 0 0 0 0 0 0 0 0 2.2003 -1.1659 0.5151 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9694 -1.2694 -0.0879 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7936 -2.4031 -0.9128 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7630 -3.3350 -1.1213 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0206 -3.2259 -0.4873 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0543 -4.1686 -0.6611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2536 -4.0184 -0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 -2.9196 0.8179 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5013 -1.9875 1.0092 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2468 -2.1061 0.3658 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3671 -2.5703 -1.5484 F 0 0 0 0 0 0 0 0 0 0 0 0 1.5043 -4.3544 -1.9376 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8937 -5.2292 -1.4449 F 0 0 0 0 0 0 0 0 0 0 0 0 6.2208 -4.9044 -0.1899 F 0 0 0 0 0 0 0 0 0 0 0 0 6.6532 -2.8072 1.4208 F 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -0.9707 1.8176 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8446 1.1825 -1.3001 F 0 0 0 0 0 0 0 0 0 0 0 0 2.4304 -0.1253 1.3159 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.4578 1.1533 -0.8784 F 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 1 3 1 0 0 0 0 2 11 2 0 0 0 0 2 3 1 0 0 0 0 3 4 2 0 0 0 0 4 5 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 6 5 2 0 0 0 0 7 14 1 0 0 0 0 8 15 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 10 9 2 0 0 0 0 10 11 1 0 0 0 0 11 6 1 0 0 0 0 16 9 1 0 0 0 0 17 10 1 0 0 0 0 18 27 2 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 20 21 1 0 0 0 0 20 28 1 0 0 0 0 21 29 1 0 0 0 0 22 23 1 0 0 0 0 22 21 2 0 0 0 0 23 30 1 0 0 0 0 24 31 1 0 0 0 0 24 23 2 0 0 0 0 25 24 1 0 0 0 0 26 25 2 0 0 0 0 26 27 1 0 0 0 0 27 22 1 0 0 0 0 32 25 1 0 0 0 0 33 26 1 0 0 0 0 34 51 1 0 0 0 0 35 1 1 0 0 0 0 35 34 2 0 0 0 0 36 35 1 0 0 0 0 37 36 2 0 0 0 0 37 38 1 0 0 0 0 38 43 1 0 0 0 0 39 38 2 0 0 0 0 39 40 1 0 0 0 0 40 41 2 0 0 0 0 41 42 1 0 0 0 0 41 48 1 0 0 0 0 42 49 1 0 0 0 0 43 34 1 0 0 0 0 43 42 2 0 0 0 0 44 36 1 0 0 0 0 45 37 1 0 0 0 0 46 39 1 0 0 0 0 47 40 1 0 0 0 0 50 2 1 0 0 0 0 52 18 1 0 0 0 0 M END > g03 $$$$ 1l_f.log OpenBabel07132008393D Gaussian sw/gaussian//g16/g16 #p freq scrf=(smd,solvent=dichloromethane) def2tzv 33 36 0 0 0 0 0 0 0 0999 V2000 0.2788 -0.0175 -1.1323 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.6843 1.2180 -0.6787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8977 0.7518 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9115 -0.7329 -0.1228 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7010 -1.2282 -0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4567 2.5659 -0.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3953 3.4936 -0.3374 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5817 3.0360 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8347 1.6727 0.3070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8749 -1.6311 0.3078 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6439 -2.9999 0.2251 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4562 -3.4858 -0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4958 -2.5812 -0.7176 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7162 -0.0157 -0.3401 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9682 -0.0473 -0.9393 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1562 -0.0428 -0.2212 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1264 -0.0051 1.1592 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9028 0.0260 1.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7436 0.0192 1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5912 0.0477 1.7371 F 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 0.0619 3.1351 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2575 0.0010 1.8585 F 0 0 0 0 0 0 0 0 0 0 0 0 5.3303 -0.0741 -0.8520 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1070 -0.0857 -2.2703 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6504 -3.0806 -1.2092 F 0 0 0 0 0 0 0 0 0 0 0 0 0.6930 3.0382 -1.2803 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.1707 4.8028 -0.4300 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.4936 3.9111 0.6238 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0071 1.3363 0.8517 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.0569 -1.2670 0.8130 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.5794 -3.8530 0.6417 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.2533 -4.7999 -0.3545 F 0 0 0 0 0 0 0 0 0 0 0 0 0.4686 -0.0378 -2.5409 F 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 4 1 0 0 0 0 6 2 2 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 9 29 1 0 0 0 0 10 30 1 0 0 0 0 11 10 1 0 0 0 0 11 31 1 0 0 0 0 12 11 2 0 0 0 0 13 5 2 0 0 0 0 13 12 1 0 0 0 0 14 19 1 0 0 0 0 15 14 2 0 0 0 0 15 16 1 0 0 0 0 16 17 2 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 19 20 1 0 0 0 0 19 18 2 0 0 0 0 23 16 1 0 0 0 0 24 15 1 0 0 0 0 25 13 1 0 0 0 0 26 6 1 0 0 0 0 27 7 1 0 0 0 0 32 12 1 0 0 0 0 33 1 1 0 0 0 0 M END > g03 $$$$ 1l.log OpenBabel07132008393D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 32 35 0 0 0 0 0 0 0 0999 V2000 -0.2311 0.0001 0.0001 B 0 0 0 0 0 0 0 0 0 0 0 0 0.7271 1.2188 -0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0632 0.7408 -0.0536 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0630 -0.7410 0.0540 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7268 -1.2187 0.0663 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4800 2.5649 -0.2037 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5277 3.4770 -0.3039 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8231 3.0079 -0.2783 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0980 1.6399 -0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0975 -1.6405 0.1604 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8223 -3.0084 0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5268 -3.4772 0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4793 -2.5648 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7871 0.0003 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5200 0.7719 0.8944 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9026 0.7771 0.9154 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5950 0.0004 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9027 -0.7764 -0.9152 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5201 -0.7713 -0.8942 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8867 -1.5135 -1.8022 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5693 -1.5079 -1.7987 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.9171 0.0004 0.0001 F 0 0 0 0 0 0 0 0 0 0 0 0 -4.5692 1.5085 1.7990 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.8866 1.5137 1.8026 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7581 -3.0461 0.2565 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7573 3.0465 -0.2577 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2922 4.7746 -0.4285 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8286 3.8604 -0.3781 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3813 1.2987 -0.1707 F 0 0 0 0 0 0 0 0 0 0 0 0 4.3810 -1.2997 0.1715 F 0 0 0 0 0 0 0 0 0 0 0 0 3.8274 -3.8612 0.3783 F 0 0 0 0 0 0 0 0 0 0 0 0 1.2909 -4.7748 0.4276 F 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 1 1 0 0 0 0 3 4 1 0 0 0 0 4 5 2 0 0 0 0 4 10 1 0 0 0 0 5 13 1 0 0 0 0 6 2 2 0 0 0 0 7 8 2 0 0 0 0 7 6 1 0 0 0 0 8 9 1 0 0 0 0 9 3 2 0 0 0 0 10 30 1 0 0 0 0 10 11 2 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 13 25 1 0 0 0 0 13 12 2 0 0 0 0 14 1 1 0 0 0 0 14 15 2 0 0 0 0 15 16 1 0 0 0 0 15 24 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 16 2 0 0 0 0 18 19 2 0 0 0 0 18 17 1 0 0 0 0 19 14 1 0 0 0 0 20 19 1 0 0 0 0 21 18 1 0 0 0 0 26 6 1 0 0 0 0 27 7 1 0 0 0 0 28 8 1 0 0 0 0 29 9 1 0 0 0 0 M END > g03 $$$$ bh3_dielsalder_prod.log OpenBabel07132008393D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 26 27 0 0 1 0 0 0 0 0999 V2000 0.8761 -0.0934 1.4781 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 -1.1542 0.9834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1021 -0.7591 -0.3530 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8921 -0.6353 -1.3211 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1404 0.5904 -0.7749 C 0 0 2 0 0 0 0 0 0 0 0 0 1.0171 1.0246 0.4706 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4044 0.7236 -0.1035 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2596 0.3906 -0.3293 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.0335 1.5520 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7444 -0.7562 -0.3163 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1343 1.4284 -1.4779 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2339 -0.4459 -2.3392 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1570 -1.1312 0.2166 B 0 0 0 0 0 0 0 0 0 0 0 0 0.2483 -0.0585 2.3597 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 -2.1581 1.3873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9112 -1.3791 -0.7306 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2758 -1.5328 -1.3267 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8116 2.0352 0.8146 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1944 0.8804 0.6319 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6173 1.2777 -1.0207 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4934 2.4835 0.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0020 1.5793 -0.3467 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2470 1.4014 1.2216 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 -0.5175 -0.4384 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2501 -2.3225 0.0683 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1957 -0.8011 1.3812 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 2 15 1 0 0 0 0 2 1 2 0 0 0 0 3 16 1 6 0 0 0 3 7 1 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 4 3 1 0 0 0 0 5 11 1 6 0 0 0 5 8 1 0 0 0 0 5 6 1 0 0 0 0 6 18 1 1 0 0 0 6 1 1 0 0 0 0 7 6 1 0 0 0 0 7 19 1 0 0 0 0 8 10 1 1 0 0 0 8 9 1 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 12 4 1 0 0 0 0 13 26 1 0 0 0 0 17 4 1 0 0 0 0 20 7 1 0 0 0 0 21 9 1 0 0 0 0 22 9 1 0 0 0 0 24 13 1 0 0 0 0 25 13 1 0 0 0 0 M RAD 1 8 2 M END > g03 $$$$ bh3_et2o.log OpenBabel07132008393D Gaussian sw/gaussian//g16/g16 #p opt freq scrf=(smd,solvent=dichloromethane) def 19 17 0 0 0 0 0 0 0 0999 V2000 1.8924 -0.9920 -0.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3632 0.3263 0.2579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9496 -0.3693 0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7753 -1.1768 -0.3147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9540 -1.0616 -0.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3880 -1.8397 0.2224 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7775 -1.0624 -1.3262 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4468 0.4310 1.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8676 1.1660 -0.2156 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3506 -1.0028 1.3030 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5575 0.2919 1.2680 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4858 -1.7914 0.2396 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3336 -0.5202 -0.9830 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1384 -1.8316 -0.9118 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6835 1.8829 -0.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3658 2.5063 0.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1698 2.4374 -1.1383 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5211 1.9633 -0.2716 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.0334 0.4810 -0.0939 O 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 1 2 1 0 0 0 0 2 8 1 0 0 0 0 3 11 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 4 3 1 0 0 0 0 7 1 1 0 0 0 0 9 2 1 0 0 0 0 13 4 1 0 0 0 0 14 4 1 0 0 0 0 15 18 1 0 0 0 0 17 18 1 0 0 0 0 18 16 1 0 0 0 0 19 2 1 0 0 0 0 19 3 1 0 0 0 0 M END > g03 $$$$ bh3_michael_addition.log OpenBabel07132008393D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 34 35 0 0 1 0 0 0 0 0999 V2000 -0.2963 0.1921 -0.0051 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4899 -0.6061 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5864 0.2864 -0.0014 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0909 1.5634 -0.0064 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7156 1.4951 -0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7320 -1.9856 0.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0413 -2.4332 0.0097 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1184 -1.5280 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9091 -0.1596 0.0029 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8892 2.7668 -0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1018 -0.3385 -0.0069 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1433 0.7629 0.0065 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5502 0.2952 0.0055 C 0 0 1 0 0 0 0 0 0 0 0 0 4.6534 1.2765 0.0280 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7733 -0.9292 -0.0141 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1849 -1.5880 -0.0182 B 0 0 0 0 0 0 0 0 0 0 0 0 -0.1391 2.4090 -0.0122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9066 -2.6894 0.0061 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2459 -3.4970 0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1317 -1.9111 0.0121 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7382 0.5385 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5249 2.8094 -0.8953 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5220 2.8149 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2260 3.6292 -0.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2550 -0.9898 0.8592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2598 -0.9734 -0.8842 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0428 1.4342 -0.8562 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0370 1.4187 0.8801 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2802 2.2969 0.0347 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2727 1.0877 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2956 1.1059 -0.8403 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9833 -2.7749 -0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7574 -1.2005 -1.0115 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7536 -1.2227 0.9856 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 2 6 1 0 0 0 0 3 2 2 0 0 0 0 3 9 1 0 0 0 0 4 3 1 0 0 0 0 5 4 1 0 0 0 0 5 1 2 0 0 0 0 6 18 1 0 0 0 0 6 7 2 0 0 0 0 7 19 1 0 0 0 0 8 7 1 0 0 0 0 8 20 1 0 0 0 0 9 8 2 0 0 0 0 10 4 1 0 0 0 0 10 23 1 0 0 0 0 11 1 1 0 0 0 0 11 12 1 0 0 0 0 11 25 1 0 0 0 0 12 28 1 0 0 0 0 13 15 1 1 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 29 1 0 0 0 0 14 30 1 0 0 0 0 16 15 1 0 0 0 0 16 34 1 0 0 0 0 17 5 1 0 0 0 0 21 9 1 0 0 0 0 22 10 1 0 0 0 0 24 10 1 0 0 0 0 26 11 1 0 0 0 0 27 12 1 0 0 0 0 31 14 1 0 0 0 0 32 16 1 0 0 0 0 33 16 1 0 0 0 0 M RAD 1 13 2 M END > g03 $$$$ dielsalder_prod.log OpenBabel07132008393D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 22 23 0 0 1 0 0 0 0 0999 V2000 -0.6385 -0.9148 1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4860 0.1010 1.3491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8965 0.6076 -0.0147 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6427 1.3223 -0.5907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3464 0.1621 -0.8029 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.4664 -1.0921 -0.3267 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8611 -0.6966 -0.8220 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6663 0.2864 -0.0794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5613 -0.9207 -0.1394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9924 1.2872 0.5283 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5875 0.0280 -1.8629 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8823 1.8109 -1.5365 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0669 -1.4348 1.9250 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7443 0.5739 2.2879 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8085 1.1984 -0.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2401 2.0711 0.0911 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0585 -2.0417 -0.6662 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6301 -1.4086 -0.5179 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8988 -0.5303 -1.9016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5575 -1.3616 -1.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5742 -0.6568 0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1750 -1.6766 0.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 13 1 0 0 0 0 2 14 1 0 0 0 0 3 15 1 6 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 16 1 0 0 0 0 5 11 1 6 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 6 17 1 6 0 0 0 6 1 1 0 0 0 0 7 18 1 0 0 0 0 7 6 1 0 0 0 0 7 3 1 0 0 0 0 8 10 2 0 0 0 0 9 8 1 0 0 0 0 9 21 1 0 0 0 0 9 22 1 0 0 0 0 12 4 1 0 0 0 0 19 7 1 0 0 0 0 20 9 1 0 0 0 0 M END > g03 $$$$ et2o.log OpenBabel07132008393D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 15 14 0 0 0 0 0 0 0 0999 V2000 -2.3743 0.3990 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1698 -0.5098 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0000 0.2765 -0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1698 -0.5098 -0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3743 0.3990 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2932 -0.1888 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 1.0367 0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3721 1.0365 -0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 -1.1630 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1757 -1.1629 0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -1.1630 0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1757 -1.1629 -0.8845 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2932 -0.1888 -0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 1.0366 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3721 1.0365 0.8857 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 10 1 0 0 0 0 3 2 1 0 0 0 0 4 3 1 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 5 15 1 0 0 0 0 8 1 1 0 0 0 0 9 2 1 0 0 0 0 12 4 1 0 0 0 0 13 5 1 0 0 0 0 14 5 1 0 0 0 0 M END > g03 $$$$ michael_addition.log OpenBabel07132008393D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 30 31 0 0 0 0 0 0 0 0999 V2000 -0.1006 0.0612 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1723 -0.6046 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1688 0.3991 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5404 1.6160 -0.0116 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1793 1.4008 -0.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5603 -1.9504 0.0189 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9099 -2.2570 0.0230 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8849 -1.2428 0.0157 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5314 0.0957 0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2045 2.8979 -0.0225 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4374 -0.6096 0.0030 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5959 0.3689 -0.0142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9493 -0.2944 -0.0211 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1355 0.6200 0.0897 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 -1.5007 -0.1021 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4921 2.2472 -0.0196 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 -2.7378 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2261 -3.2931 0.0318 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9332 -1.5162 0.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2823 0.8774 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8281 3.0208 0.8652 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8321 3.0036 -0.9095 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4521 3.6839 -0.0317 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5212 -1.2788 -0.8591 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5275 -1.2579 0.8808 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5609 1.0478 0.8456 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5511 1.0176 -0.8972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1682 1.0318 1.1018 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0363 1.4623 -0.5972 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0571 0.0763 -0.1078 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 2 1 0 0 0 0 2 6 2 0 0 0 0 3 9 2 0 0 0 0 3 2 1 0 0 0 0 4 5 1 0 0 0 0 4 3 1 0 0 0 0 5 1 2 0 0 0 0 6 7 1 0 0 0 0 6 17 1 0 0 0 0 7 18 1 0 0 0 0 8 19 1 0 0 0 0 8 7 2 0 0 0 0 9 8 1 0 0 0 0 10 4 1 0 0 0 0 10 21 1 0 0 0 0 11 25 1 0 0 0 0 12 11 1 0 0 0 0 12 26 1 0 0 0 0 13 12 1 0 0 0 0 13 14 1 0 0 0 0 14 28 1 0 0 0 0 15 13 2 0 0 0 0 16 5 1 0 0 0 0 20 9 1 0 0 0 0 22 10 1 0 0 0 0 23 10 1 0 0 0 0 24 11 1 0 0 0 0 27 12 1 0 0 0 0 29 14 1 0 0 0 0 30 14 1 0 0 0 0 M END > g03 $$$$ 11_bh3.log OpenBabel11032017223D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 17 17 0 0 0 0 0 0 0 0999 V2000 0.2725 1.2954 -0.3919 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3582 0.8134 0.5573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6941 -0.5999 0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3635 -1.3368 0.0251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8236 -0.1275 -0.6236 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.0985 0.0614 0.8127 B 0 0 0 0 0 0 0 0 0 0 0 0 0.6805 1.5701 -1.3642 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3300 2.1168 -0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 0.7927 1.5795 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 1.4806 0.5277 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1640 -0.5708 -0.8831 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3712 -1.1119 0.7874 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0048 -1.6287 1.0127 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3806 -2.2068 -0.6275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6295 -1.0179 0.8825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4493 0.3413 1.7901 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8445 0.9354 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 2 1 0 0 0 0 2 9 1 0 0 0 0 3 2 1 0 0 0 0 3 12 1 0 0 0 0 4 3 1 0 0 0 0 4 13 1 0 0 0 0 5 1 1 0 0 0 0 5 4 1 0 0 0 0 5 6 1 0 0 0 0 6 15 1 0 0 0 0 6 16 1 0 0 0 0 7 1 1 0 0 0 0 10 2 1 0 0 0 0 11 3 1 0 0 0 0 14 4 1 0 0 0 0 17 6 1 0 0 0 0 M END > g03 $$$$ 11.log OpenBabel11032017223D Gaussian sw/gaussian//g16/g16 #p opt freq mn15/def2tzvp scrf=(smd,solvent=dichlo 13 13 0 0 0 0 0 0 0 0999 V2000 -0.0550 -1.3258 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 -0.7027 -0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2629 0.7027 0.2918 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0550 1.3258 -0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2881 -0.0000 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 -2.1670 -0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 -1.6644 1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 -1.2990 0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 -0.6434 -1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1119 1.2991 -0.0471 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2999 0.6434 1.3836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3519 2.1670 0.4816 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0022 1.6644 -1.1791 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 2 8 1 0 0 0 0 2 1 1 0 0 0 0 2 3 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 3 1 0 0 0 0 4 12 1 0 0 0 0 5 1 1 0 0 0 0 6 1 1 0 0 0 0 9 2 1 0 0 0 0 10 3 1 0 0 0 0 13 4 1 0 0 0 0 M END > g03 $$$$