No.008 CCSD(T)/CBS=-100.41 kcal/mol 1 1 C 0.02555 0.03026 0.09182 N 0.02555 0.03026 1.47412 C 1.30227 0.03026 1.90480 N 2.11215 -0.11701 0.83803 C 1.34451 -0.06276 -0.31028 C -1.09066 0.43817 2.33027 C 3.55699 0.11139 0.91318 H 1.61864 0.03754 2.94075 H 1.78239 -0.10990 -1.30279 H -0.89148 0.07861 -0.48763 H -2.03036 0.20055 1.81646 H -1.03833 -0.11505 3.27677 H -0.98409 1.51893 2.51225 H 3.96855 -0.46449 1.75201 H 4.01376 -0.22710 -0.02507 H 3.70863 1.18943 1.07844 -- -1 1 Cl 1.57766 2.65005 2.20301 No.144 CCSD(T)/CBS=-120.80 kcal/mol 1 1 C -0.09214 -0.01986 0.03339 C -0.09214 -0.01986 1.54765 N 1.30366 -0.01986 2.06056 H 1.82454 0.79276 1.71932 H 1.83375 -0.87593 1.69976 H 1.33055 -0.00550 3.08339 H -0.57287 -0.91067 1.94646 H -0.59819 0.85520 1.94973 H -1.11869 -0.01850 -0.32652 H 0.40978 0.86412 -0.35670 H 0.41226 -0.90191 -0.35494 -- -1 1 O 2.58081 -2.06857 0.95054 C 3.23450 -1.47035 0.04833 C 3.89502 -2.35237 -1.02281 F 4.22220 -3.58134 -0.54599 O 3.37324 -0.24358 -0.11279 F 2.98328 -2.55050 -2.02741 H 4.78411 -1.89722 -1.45562 No.147 CCSD(T)/CBS=-116.91 kcal/mol 1 1 C 0.04904 -0.08448 0.02142 C 0.04904 -0.08448 1.53549 N 1.44683 -0.08448 2.04584 H 1.96441 0.73061 1.70803 H 1.47636 -0.07996 3.06730 H 1.98283 -0.92659 1.67426 H -0.45396 0.79158 1.93898 H -0.43113 -0.97481 1.93577 H 0.55324 0.79805 -0.36905 H 0.54942 -0.96888 -0.36720 H -0.97758 -0.08002 -0.33796 -- -1 1 O 2.80462 -2.05209 0.86051 C 3.45416 -1.35959 0.02862 C 4.22417 -2.21988 -1.00695 F 5.03891 -3.09750 -0.40189 O 3.53466 -0.12834 -0.07340 F 4.97310 -1.49334 -1.83814 F 3.36708 -2.92902 -1.76105 No.148 CCSD(T)/CBS=-105.01 kcal/mol 1 1 C 1.05372 -0.01340 -0.38776 N -0.18459 -0.01338 0.25191 C 0.03326 -0.01337 1.58746 N 1.34705 -0.01338 1.80794 C 2.00905 -0.01338 0.59898 C -1.50576 -0.01338 -0.39687 H 1.66474 -0.01338 2.77427 H -0.70737 -0.01337 2.37755 H 3.08825 -0.01337 0.53596 H 1.13700 -0.01341 -1.46622 H -1.36552 -0.01336 -1.48085 H -2.06567 -0.90900 -0.10609 H -2.06569 0.88222 -0.10607 -- -1 1 Cl 1.53751 -0.01338 4.63306 No.150 CCSD(T)/CBS=-104.44 kcal/mol 1 1 C 1.25456 0.04517 -0.22319 N -0.03032 0.04506 0.31669 C 0.07512 0.04497 1.66566 N 1.36986 0.04500 1.99001 C 2.12628 0.04514 0.83592 C -1.29617 0.04507 -0.43477 H 1.68755 0.04500 2.95634 H -0.72290 0.04489 2.39723 H 3.20705 0.04520 0.85849 H 1.42695 0.04526 -1.29040 H -1.07074 0.04515 -1.50429 H -1.87711 -0.85035 -0.18843 H -1.87716 0.94042 -0.18831 -- -1 1 O 2.10442 0.04509 4.46415 N 1.00003 0.04517 5.17428 O 1.06554 0.04561 6.41159 O -0.11729 0.04479 4.54935 No.152 CCSD(T)/CBS=-87.42 kcal/mol 1 1 C 1.29137 0.23958 -0.37258 N 0.06441 -0.21103 0.11086 C 0.12791 -0.33417 1.44769 N 1.37449 0.01781 1.81527 C 2.12175 0.38925 0.70222 C -1.14252 -0.48623 -0.69657 H 1.69219 0.01781 2.78160 H -0.69597 -0.65558 2.11727 H 3.14463 0.72860 0.77021 H 1.45832 0.42226 -1.42441 H -1.06564 -1.48704 -1.13386 H -2.01311 -0.39977 -0.04122 H -1.21192 0.26794 -1.48622 -- -1 1 O -2.11622 -0.99148 3.11186 Cl -3.04985 0.18536 2.89080 O -2.51683 0.95604 1.71473 O -4.39202 -0.32144 2.59170 O -3.04239 1.04017 4.08108 No.187 CCSD(T)/CBS=-114.00 kcal/mol 1 1 C 1.56791 -0.07731 -0.38327 N 0.09877 0.08742 0.01778 C 0.00982 -0.06888 1.52362 C 1.21530 -0.95621 1.84972 C 2.31525 -0.37630 0.93038 C -0.60399 1.27284 -0.54347 H -0.36297 -0.75229 -0.34774 H -1.64654 1.24564 -0.21216 H -0.12217 2.19625 -0.20301 H -0.57678 1.20815 -1.63562 H 1.57859 -0.93333 -1.06805 H 1.91471 0.82150 -0.90198 H 3.15113 -1.06570 0.76944 H 2.71934 0.55001 1.36176 H 0.97814 -1.98872 1.56189 H 1.47786 -0.92871 2.91291 H -0.95901 -0.52767 1.74657 H 0.08403 0.92245 1.98927 -- -1 1 Cl -1.00538 -2.42845 -0.82389 No.202 CCSD(T)/CBS=-113.51 kcal/mol 1 1 C 1.39869 0.00460 -0.35986 N -0.04092 -0.16968 0.01657 C -0.94691 0.94573 -0.45919 C -1.09281 1.05636 -1.97615 C -0.54728 -1.54568 -0.29192 H -0.06025 -0.10490 1.04300 H -0.45644 -1.76195 -1.36093 H 0.04287 -2.25341 0.29679 H 1.70632 1.01947 -0.09298 H 1.98295 -0.70513 0.23272 H -0.53420 1.86170 -0.02018 H -1.91068 0.76604 0.03222 H 1.54446 -0.17403 -1.42987 H -1.59123 -1.61045 0.02723 H -1.76588 1.89143 -2.20731 H -0.13490 1.25942 -2.46970 H -1.52780 0.15120 -2.41652 -- -1 1 Cl -0.06296 -0.03803 2.86058 No.212 CCSD(T)/CBS=-114.91 kcal/mol 1 1 C -0.64196 -1.19004 -0.60725 N -0.01116 0.02344 0.00133 C -0.62843 1.35351 -0.35476 C -2.03374 1.55239 0.21034 H 0.05216 -0.07554 1.02518 H 0.95868 0.05575 -0.34393 H -0.60878 -1.06607 -1.69339 H -0.03113 -2.05636 -0.33659 H -1.67028 -1.31836 -0.25801 H -2.38935 2.55795 -0.04657 H -2.75249 0.83369 -0.20185 H -2.04335 1.46611 1.30611 H -0.60162 1.40647 -1.44897 H 0.07670 2.10662 0.01647 -- -1 1 Cl 2.55284 0.15799 -1.22587 No.213 CCSD(T)/CBS=-112.75 kcal/mol 1 1 C -0.48908 -1.39313 -0.47821 N 0.09744 -0.12270 0.07081 C -0.61846 1.15426 -0.29294 C -2.01441 1.26968 0.32021 H 0.16076 -0.22169 1.09466 H 1.06729 -0.09040 -0.27444 H -0.53072 -1.31087 -1.56830 H 0.18924 -2.20025 -0.18740 H -1.48930 -1.56560 -0.07199 H -2.44031 2.25123 0.07776 H -2.70051 0.50665 -0.06609 H -1.97634 1.18360 1.41493 H -0.65151 1.19468 -1.38858 H 0.03242 1.96867 0.04909 -- -1 1 O 2.56862 -0.27938 -0.68160 N 3.05181 -1.06205 0.26561 O 4.24595 -1.37882 0.24451 O 2.24760 -1.46777 1.17726 No.214 CCSD(T)/CBS=-104.47 kcal/mol 1 1 C -0.64862 -1.24729 -0.61888 N 0.09135 -0.09369 -0.01627 C -0.51707 1.28645 -0.27173 C -1.68684 1.56341 0.66853 H 0.15467 -0.19268 1.00758 H 1.06119 -0.06139 -0.36153 H -0.66110 -1.14624 -1.70876 H -0.14151 -2.17439 -0.33390 H -1.67164 -1.26005 -0.23512 H -2.07829 2.56716 0.46377 H -2.51257 0.85221 0.53433 H -1.34599 1.53686 1.70990 H -0.80214 1.32460 -1.33017 H 0.29538 1.99510 -0.08253 -- -1 1 O 2.59639 0.51211 1.05973 Cl 1.95096 0.92671 2.34949 O 2.89233 0.83017 3.45533 O 1.40416 2.29118 2.20006 O 0.78307 -0.02337 2.59336 No.227 CCSD(T)/CBS=-118.19 kcal/mol 1 1 C 0.75032 1.27504 1.97486 C 0.13724 -0.04690 1.51357 N 0.04150 -0.07174 0.00298 H 0.99992 -0.07219 -0.37700 H -0.44148 -0.90876 -0.35605 H -0.43814 0.75810 -0.37747 H -0.86150 -0.21868 1.93185 H 0.79098 -0.88872 1.76824 H 0.87568 1.25869 3.06407 H 1.73106 1.41048 1.50285 H 0.10247 2.12651 1.72128 -- -1 1 Cl 2.79482 -0.08814 -0.72991 No.228 CCSD(T)/CBS=-112.02 kcal/mol 1 1 C -0.12501 1.39721 1.91374 C 0.00799 -0.03242 1.37939 N 0.02815 -0.04902 -0.15160 H 0.98657 -0.04947 -0.53158 H -0.45484 -0.88604 -0.51063 H -0.45149 0.78083 -0.53205 H -0.83451 -0.66893 1.72070 H 0.92813 -0.50888 1.70957 H -0.02912 1.36828 3.00298 H 0.67625 2.06630 1.46218 H -1.11049 1.84737 1.69551 -- -1 1 O 2.12466 -0.08250 -1.83537 N 1.39320 0.00119 -2.92542 O 1.93542 -0.07587 -4.03753 O 0.12725 0.18734 -2.79526 No.229 CCSD(T)/CBS=-106.53 kcal/mol 1 1 C 1.07776 1.08690 1.96349 C 0.13839 -0.02710 1.50913 N 0.05607 -0.03575 -0.00617 H 1.01448 -0.03619 -0.38615 H -0.42692 -0.87277 -0.36520 H -0.42357 0.79410 -0.38662 H -0.87527 0.09069 1.91101 H 0.52929 -1.01124 1.78217 H 1.13486 1.08204 3.05884 H 2.08532 0.93493 1.55682 H 0.71662 2.07853 1.65256 -- -1 1 O 3.97298 -2.02259 0.29357 Cl 2.85192 -1.84894 -0.60735 O 3.11691 -2.40491 -1.93070 O 1.60869 -2.45077 -0.04085 O 2.57594 -0.33642 -0.77092 No.230 CCSD(T)/CBS=-110.98 kcal/mol 1 1 C 0.63004 1.18251 2.07403 C -0.01598 -0.08948 1.52346 N -0.01656 -0.10766 0.00775 H 0.94185 -0.10811 -0.37223 H -0.49955 -0.94468 -0.35129 H -0.49621 0.72219 -0.37270 H -1.06116 -0.17776 1.84639 H 0.51995 -0.99172 1.83695 H 0.62588 1.12661 3.16983 H 1.65755 1.28850 1.71330 H 0.05269 2.06961 1.78001 -- -1 1 O 2.44469 0.40635 -0.40888 S 3.06963 0.00682 -1.73778 C 4.14553 1.41060 -2.14827 O 3.93711 -1.17080 -1.60487 O 2.01740 -0.04825 -2.77896 H 4.63115 1.18883 -3.10488 H 3.53147 2.31408 -2.22698 H 4.89043 1.51023 -1.35167 No.231 CCSD(T)/CBS=-102.37 kcal/mol 1 1 C 0.79416 1.24024 1.84130 C 0.04240 -0.00063 1.36030 N 0.02009 -0.04390 -0.15631 H 0.97851 -0.04434 -0.53629 H -0.46290 -0.88091 -0.51535 H -0.45955 0.78595 -0.53676 H -0.99515 -0.01571 1.71303 H 0.53360 -0.92306 1.69008 H 0.82611 1.24905 2.93716 H 1.82411 1.24870 1.46507 H 0.29774 2.16158 1.50908 -- -1 1 O 2.19829 -0.03184 -1.73615 S 1.20024 0.00791 -2.85660 C 2.28235 0.02537 -4.41650 O 0.39149 -1.22135 -2.94330 O 0.43030 1.26468 -2.88490 F 1.50161 0.02304 -5.52456 F 3.06534 1.13253 -4.44250 F 3.08168 -1.06964 -4.44764