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1 0 0 0 0 M END $$$$ U-3c-K (solvent) Created by GaussView 5.0.8 30 30 0 0 0 0 0 0 0 0 0 0 -2.4854 1.6445 -0.4895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2096 1.1727 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9252 1.4299 -1.9256 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2474 0.4033 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2999 -0.0888 1.1191 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0971 0.1827 1.8056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9010 -0.8244 1.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3355 -0.2569 2.5491 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6179 -1.8105 2.1192 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9950 -1.0357 0.6342 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8473 -1.6125 1.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3075 -1.5141 -0.6815 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4311 -2.1686 -0.5679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0089 -1.9573 -1.3976 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0177 0.0014 -0.9491 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9980 0.3555 -1.9895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3178 0.3195 -0.1038 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6009 0.2363 -0.9506 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6653 1.1086 -1.6192 H 0 0 0 0 0 0 0 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END $$$$ U'-3c-K (gas phase) Created by GaussView 5.0.8 30 32 0 0 0 0 0 0 0 0 0 0 -2.7902 -0.9952 -0.9221 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3937 -0.9083 -1.1755 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1074 -0.9939 -2.2245 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3058 -0.7679 -0.2597 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.6702 1.1283 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2033 -0.9029 1.7090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0028 -0.5427 1.8900 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0356 0.3712 2.5159 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1285 -1.3863 2.5924 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2094 -0.5349 0.9222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1668 -0.4596 1.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0113 -1.6930 -0.1034 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5207 -2.6014 0.2668 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9298 -1.9551 -0.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -0.6931 -0.8846 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0591 -0.7542 -1.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 0.4703 -0.2657 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2324 0.7408 -1.0965 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 1.2980 -2.0106 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7441 -0.1800 -1.3997 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9432 1.3506 -0.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3047 1.8254 0.0367 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0544 2.5610 0.3646 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5571 1.7307 0.8333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8282 2.2227 -0.8766 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5325 -0.9311 0.2506 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0870 -1.0304 1.2378 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6158 -1.0355 0.1996 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0222 1.6329 0.1678 K 0 0 0 0 0 0 0 0 0 0 0 0 -3.3907 -1.0617 -1.8376 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 1 26 4 0 0 0 0 1 29 1 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 4 0 0 0 0 2 29 1 0 0 0 0 4 5 4 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 26 27 1 0 0 0 0 26 28 1 0 0 0 0 M END $$$$ U'-3c-K (solvent) Created by GaussView 5.0.8 30 30 0 0 0 0 0 0 0 0 0 0 -2.7617 -1.0751 -0.9131 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3717 -0.9286 -1.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0856 -0.9836 -2.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2860 -0.7648 -0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2965 -0.6619 1.1295 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2021 -0.8002 1.7138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0140 -0.5058 1.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0334 0.4288 2.4899 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1450 -1.3259 2.6254 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2255 -0.5138 0.9331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1803 -0.4300 1.4745 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0355 -1.6863 -0.0779 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5499 -2.5943 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9580 -1.9500 -0.6082 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1161 -0.6989 -0.8751 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0865 -0.7769 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9842 0.4751 -0.2691 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2571 0.7347 -1.0960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9996 1.2729 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0 0 0 0 26 28 1 0 0 0 0 M END $$$$ S-3c-K (gas phase) Created by GaussView 5.0.8 30 32 0 0 0 0 0 0 0 0 0 0 -2.7509 -1.1283 -0.1779 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4695 -1.0019 -0.7838 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4140 -0.9430 -1.8741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2679 -0.7816 -0.0520 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1287 -0.5240 1.3112 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9771 -0.6432 1.9913 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2622 -0.3751 1.9168 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 0.5822 2.4637 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4686 -1.1681 2.6596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3495 -0.4549 0.8186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3615 -0.3396 1.2353 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0461 -1.6958 -0.0782 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6042 -2.5684 0.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9026 -2.0068 -0.6872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0430 -0.7618 -0.8385 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8828 -0.9207 -1.9138 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9714 0.4464 -0.4178 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1423 0.6376 -1.3996 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7831 1.1096 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1 0 0 0 0 22 25 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$ S-3c-K (solvent) Created by GaussView 5.0.8 30 31 0 0 0 0 0 0 0 0 0 0 -2.7562 -1.1553 -0.1005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4770 -1.0245 -0.7069 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4143 -1.0555 -1.7987 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2708 -0.7458 0.0073 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1172 -0.4161 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9726 -0.4001 2.0279 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2768 -0.2345 1.9343 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4048 0.7692 2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4750 -0.9565 2.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3603 -0.4304 0.8465 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3762 -0.3152 1.2544 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0217 -1.7223 0.0378 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5623 -2.5497 0.5944 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8693 -2.0935 -0.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0394 -0.8151 -0.7817 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8718 -1.0443 -1.8437 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0051 0.3930 -0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1808 0.4797 -1.4400 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8333 0.8912 -2.4006 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6449 -0.4938 -1.6390 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9575 1.1528 -1.0446 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4212 1.8023 -0.2906 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2152 2.5185 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6600 1.8295 0.4968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9729 2.1357 -1.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0916 1.7311 0.1858 K 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -1.0883 -0.6771 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1272 -0.9584 -1.7563 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9072 -1.2897 -0.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 -1.2865 0.9914 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 1 27 2 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 4 0 0 0 0 2 26 1 0 0 0 0 4 5 4 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 17 18 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 22 23 1 0 0 0 0 22 24 1 0 0 0 0 22 25 1 0 0 0 0 27 28 1 0 0 0 0 27 29 1 0 0 0 0 M END $$$$ S'-3c-K (gas phase) Created by GaussView 5.0.8 30 34 0 0 0 0 0 0 0 0 0 0 -2.4416 0.1185 -1.4880 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5830 -0.9710 -1.2009 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9955 -1.9744 -1.3357 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2769 -0.8941 -0.5989 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2694 -1.8351 0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2814 -2.7512 0.4855 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7358 -1.7452 0.6551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8573 -1.7230 1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2923 -2.6362 0.3107 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4007 -0.4926 0.0319 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4662 -0.4206 0.2979 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9925 -0.4285 -1.4714 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8732 -1.3844 -1.9962 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6273 0.2426 -2.0613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6689 0.2537 -0.9744 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1916 0.9932 -1.6231 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5114 0.7879 0.2567 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2430 2.0996 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1.3047 -1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1817 0.5231 -0.1172 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0959 1.2045 -1.1523 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9124 2.2900 -1.1574 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9428 0.8307 -2.1726 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1518 1.0409 -0.8859 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4863 1.1251 1.2586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5418 0.9488 1.5199 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8513 0.6954 2.0411 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3220 2.2135 1.2371 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4490 2.0781 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0428 1.8612 0.9386 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8812 2.7542 -0.6912 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6966 -1.3842 -0.4619 K 0 0 0 0 0 0 0 0 0 0 0 0 -1.6119 1.9460 -0.9738 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 4 0 0 0 0 1 26 2 0 0 0 0 1 30 1 0 0 0 0 2 3 1 0 0 0 0 2 4 4 0 0 0 0 2 29 1 0 0 0 0 4 5 4 0 0 0 0 4 15 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 17 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 15 1 0 0 0 0 15 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