Reaction Routes of
O4Si4
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ914 TS4385
[ EQ0 ]
C2 ENERGY= 0.0 kJ/mol ( -1459.111550 Hartree) Energy+ZPE= 0.0 kJ/mol ZPE= 0.0182565 CONNECTIONS: o TS0 (860.8) o EQ0 o TS1 (858.3) o EQ0 o TS2 (826.8) o EQ0 o TS3 (759.3) o EQ0 o TS4 (748.9) o EQ0 o TS5 (720.0) o EQ0 o TS6 (719.9) o EQ0 o TS7 (672.8) o EQ0 o TS8 (665.8) o EQ0 o TS9 (665.1) o EQ0 o TS10 (665.1) o EQ0 o TS11 (664.9) o EQ0 o TS12 (660.5) o EQ0 o TS13 (660.0) o EQ0 o TS14 (650.0) o EQ0 o TS15 (641.0) o EQ0 o TS16 (615.3) o EQ0 o TS17 (376.7) o EQ0 o TS18 (368.0) o EQ0 o TS19 (347.1) o EQ0 o TS20 (303.7) o EQ0 o TS21 (180.4) o EQ0 o TS22 (174.3) o EQ0 o TS23 (171.9) o EQ0 o TS24 (104.5) o EQ0 o TS25 ( 8.3) o EQ0 o TS26 (746.5) o EQ1 o TS27 (464.0) o EQ1 o TS28 (386.4) o EQ1 o TS29 (150.4) o EQ1 o TS30 (146.5) o EQ1 o TS31 ( 94.3) o EQ1 o TS32 (684.2) o EQ2 o TS33 (648.7) o EQ2 o TS34 (298.3) o EQ2 o TS35 (256.1) o EQ2 o TS36 (109.2) o EQ3 o TS37 (343.5) o EQ4 o TS38 (341.3) o EQ4 o TS39 (334.9) o EQ4 o TS40 (290.9) o EQ4 o TS41 (282.2) o EQ4 o TS42 (140.5) o EQ5 o TS43 (719.3) o EQ6 o TS44 (669.8) o EQ6 o TS45 (492.1) o EQ6 o TS46 (361.4) o EQ6 o TS47 (136.7) o EQ6 o TS48 (681.4) o EQ7 o TS49 (661.2) o EQ7 o TS50 (661.2) o EQ12 o TS51 (661.1) o EQ12 o TS52 (205.6) o EQ12 o TS53 (201.8) o EQ13 o TS54 (659.0) o EQ15 o TS55 (256.9) o EQ15 o TS56 (675.7) o EQ17 o TS57 (655.3) o EQ17 o TS58 (208.9) o EQ17 o TS59 (307.3) o EQ19 o TS60 (671.1) o EQ22 o TS61 (306.0) o EQ25 o TS62 (295.8) o EQ25 o TS63 (281.1) o EQ30 o TS64 (695.0) o EQ31 o TS65 (776.6) o EQ33 o TS66 (729.5) o EQ33 o TS67 (492.6) o EQ39 o TS68 (737.0) o EQ49 o TS69 (280.6) o EQ49 o TS70 (388.9) o EQ53 o TS71 (369.7) o EQ59 o TS72 (310.1) o EQ66 o TS73 (392.4) o EQ70 o TS74 (746.8) o EQ98 o TS75 (374.8) o EQ106 o TS76 (973.1) o EQ119 o TS77 (526.1) o EQ147 o TS78 (576.8) o EQ184 o TS79 (725.5) o EQ186 o TS80 (683.4) o EQ186 o TS81 (647.3) o EQ186 o TS82 (611.9) o EQ186 o TS83 (604.4) o EQ186 o TS84 (757.6) o EQ190 o TS85 (686.2) o EQ193 o TS86 (686.1) o EQ193 o TS87 (614.8) o EQ197 o TS88 (632.2) o EQ200 o TS89 (812.4) o EQ204 o TS90 (759.4) o EQ204 o TS91 (666.3) o EQ204 o TS92 (639.1) o EQ207 o TS93 (696.8) o EQ208 o TS94 (650.6) o EQ211 o TS95 (619.9) o EQ211 o TS96 (696.7) o EQ212 o TS97 (672.9) o EQ212 o TS98 (650.8) o EQ212 o TS99 (620.1) o EQ212 o TS100 (749.5) o EQ217 o TS101 (713.8) o EQ219 o TS102 (677.0) o EQ219 o TS103 (676.5) o EQ219 o TS104 (676.2) o EQ219 o TS105 (670.5) o EQ219 o TS106 (845.6) o EQ220 o TS107 (673.0) o EQ220 o TS108 (664.7) o EQ224 o TS109 (708.8) o EQ227 o TS110 (741.4) o EQ229 o TS111 (734.1) o EQ229 o TS112 (656.1) o EQ230 o TS113 (647.9) o EQ230 o TS114 (670.5) o EQ232 o TS115 (670.4) o EQ232 o TS116 (636.7) o EQ233 o TS117 (670.8) o EQ234 o TS118 (637.0) o EQ236 o TS119 (637.2) o EQ237 o TS120 (690.8) o EQ241 o TS121 (659.8) o EQ242 o TS122 (739.0) o EQ243 o TS123 (670.7) o EQ243 o TS124 (670.5) o EQ243 o TS125 (639.6) o EQ243 o TS126 (639.5) o EQ243 o TS127 (719.7) o EQ245 o TS128 (709.1) o EQ252 o TS129 (695.0) o EQ252 o TS130 (648.7) o EQ252 o TS131 (741.7) o EQ254 o TS132 (739.3) o EQ254 o TS133 (665.1) o EQ254 o TS134 (662.7) o EQ254 o TS135 (662.9) o EQ255 o TS136 (755.2) o EQ256 o TS137 (714.5) o EQ256 o TS138 (711.3) o EQ256 o TS139 (707.0) o EQ256 o TS140 (667.7) o EQ258 o TS141 (652.4) o EQ261 o TS142 (750.4) o EQ263 o TS143 (711.3) o EQ264 o TS144 (653.1) o EQ264 o TS145 (648.9) o EQ264 o TS146 (682.6) o EQ268 o TS147 (663.1) o EQ270 o TS148 (654.6) o EQ272 o TS149 (655.0) o EQ274 o TS150 (798.5) o EQ275 o TS151 (732.0) o EQ275 o TS152 (655.3) o EQ276 o TS153 (655.2) o EQ276 o TS154 (712.4) o EQ280 o TS155 (708.8) o EQ283 o TS156 (852.5) o EQ284 o TS157 (660.3) o EQ285 o TS158 (660.9) o EQ288 o TS159 (687.1) o EQ290 o TS160 (687.2) o EQ291 o TS161 (662.4) o EQ294 o TS162 (667.5) o EQ298 o TS163 (667.3) o EQ298 o TS164 (677.8) o EQ305 o TS165 (670.3) o EQ305 o TS166 (714.9) o EQ306 o TS167 (696.9) o EQ306 o TS168 (677.7) o EQ306 o TS169 (672.3) o EQ306 o TS170 (668.1) o EQ307 o TS171 (732.3) o EQ309 o TS172 (678.4) o EQ309 o TS173 (670.2) o EQ311 o TS174 (677.9) o EQ313 o TS175 (677.7) o EQ313 o TS176 (754.7) o EQ314 o TS177 (695.7) o EQ321 o TS178 (671.9) o EQ321 o TS179 (672.1) o EQ323 o TS180 (671.9) o EQ323 o TS181 (695.9) o EQ324 o TS182 (771.8) o EQ329 o TS183 (828.4) o EQ333 o TS184 (698.2) o EQ342 o TS185 (760.0) o EQ344 o TS186 (759.9) o EQ344 o TS187 (773.8) o EQ345 o TS188 (708.8) o EQ345 o TS189 (757.0) o EQ346 o TS190 (756.8) o EQ346 o TS191 (704.3) o EQ346 o TS192 (701.9) o EQ346 o TS193 (690.9) o EQ353 o TS194 (727.1) o EQ364 o TS195 (759.4) o EQ370 o TS196 (757.1) o EQ370 o TS197 (740.5) o EQ370 o TS198 (848.3) o EQ371 o TS199 (734.8) o EQ371 o TS200 (718.9) o EQ371 o TS201 (731.4) o EQ376 o TS202 (741.8) o EQ377 o TS203 (720.6) o EQ389 o TS204 (707.2) o EQ389 o TS205 (707.0) o EQ389 o TS206 (726.3) o EQ391 o TS207 (709.3) o EQ393 o TS208 (734.6) o EQ396 o TS209 (728.0) o EQ401 o TS210 (719.5) o EQ404 o TS211 (723.1) o EQ408 o TS212 (720.7) o EQ418 o TS213 (736.9) o EQ420 o TS214 (730.5) o EQ420 o TS215 (759.7) o EQ428 o TS216 (784.7) o EQ432 o TS217 (843.9) o EQ434 o TS218 (807.2) o EQ450 o TS219 (744.1) o EQ450 o TS220 (748.7) o EQ459 o TS221 (746.0) o EQ459 o TS222 (761.8) o EQ475 o TS223 (761.3) o EQ476 o TS224 (783.1) o EQ488 o TS225 (793.7) o EQ506 o TS226 (772.7) o EQ510 o TS227 (866.5) o EQ521 o TS228 (773.8) o EQ534 o TS229 (773.7) o EQ534 o TS230 (827.2) o EQ567 o TS231 (792.6) o EQ574 o TS232 (792.5) o EQ575 o TS233 (815.0) o EQ592 o TS234 (797.1) o EQ602 o TS235 (871.7) o EQ610 o TS236 (841.2) o EQ615 o TS237 (810.0) o EQ629 o TS238 (808.7) o EQ629 o TS239 (853.0) o EQ630 o TS240 (887.5) o EQ648 o TS241 (844.2) o EQ689 o TS242 (836.4) o EQ709 o TS243 (835.9) o EQ709 o TS244 (855.9) o EQ752 o TS245 (953.2) o EQ776 o TS246 (876.9) o EQ786 o TS247 (979.6) o EQ857 o TS248 (832.7) o DDC0 o TS249 (823.6) o DDC1 o TS250 (797.4) o DDC2 o TS251 (794.5) o DDC3 o TS252 (780.5) o DDC4 o TS253 (771.4) o DDC5 o TS254 (771.3) o DDC6 o TS255 (755.7) o DDC7 o TS256 (693.3) o DDC8 o TS257 (585.1) o DDC9
[ EQ1 ]
Cs ENERGY= 56.7 kJ/mol ( -1459.089950 Hartree) Energy+ZPE= 61.8 kJ/mol ZPE= 0.0202080 CONNECTIONS: o TS26 (746.5) o EQ0 o TS27 (464.0) o EQ0 o TS28 (386.4) o EQ0 o TS29 (150.4) o EQ0 o TS30 (146.5) o EQ0 o TS31 ( 94.3) o EQ0 o TS258 (844.2) o EQ1 o TS259 (691.1) o EQ1 o TS260 (325.0) o EQ1 o TS261 (260.7) o EQ1 o TS262 (216.0) o EQ1 o TS263 (366.5) o EQ4 o TS264 (332.0) o EQ4 o TS265 (594.2) o EQ6 o TS266 (325.8) o EQ6 o TS267 (150.7) o EQ7 o TS268 (198.8) o EQ10 o TS269 (189.7) o EQ10 o TS270 (240.5) o EQ11 o TS271 (333.6) o EQ12 o TS272 (309.5) o EQ13 o TS273 (306.4) o EQ13 o TS274 (214.3) o EQ13 o TS275 (375.0) o EQ28 o TS276 (729.5) o EQ29 o TS277 (722.0) o EQ29 o TS278 (496.8) o EQ29 o TS279 (289.5) o EQ29 o TS280 (279.7) o EQ30 o TS281 (390.4) o EQ33 o TS282 (314.7) o EQ34 o TS283 (307.5) o EQ36 o TS284 (411.0) o EQ37 o TS285 (571.4) o EQ41 o TS286 (500.1) o EQ50 o TS287 (493.2) o EQ59 o TS288 (335.2) o EQ61 o TS289 (312.3) o EQ66 o TS290 (315.8) o EQ71 o TS291 (326.9) o EQ78 o TS292 (332.3) o EQ82 o TS293 (478.9) o EQ86 o TS294 (445.2) o EQ86 o TS295 (414.8) o EQ105 o TS296 (477.8) o EQ110 o TS297 (463.4) o EQ155 o TS298 (512.0) o EQ156 o TS299 (573.7) o EQ183 o TS300 (668.3) o EQ197 o TS301 (608.5) o EQ202 o TS302 (608.6) o EQ203 o TS303 (643.6) o EQ204 o TS304 (634.8) o EQ204 o TS305 (634.3) o EQ204 o TS306 (640.2) o EQ207 o TS307 (637.4) o EQ213 o TS308 (660.5) o EQ215 o TS309 (732.8) o EQ219 o TS310 (700.8) o EQ224 o TS311 (673.1) o EQ230 o TS312 (757.5) o EQ231 o TS313 (757.4) o EQ231 o TS314 (680.0) o EQ247 o TS315 (719.1) o EQ252 o TS316 (715.6) o EQ252 o TS317 (728.3) o EQ288 o TS318 (682.6) o EQ288 o TS319 (667.6) o EQ288 o TS320 (668.3) o EQ298 o TS321 (668.2) o EQ298 o TS322 (1064.4) o EQ318 o TS323 (682.3) o EQ320 o TS324 (676.9) o EQ332 o TS325 (726.6) o EQ390 o TS326 (728.1) o EQ409 o TS327 (786.7) o EQ442 o TS328 (781.6) o EQ473 o TS329 (822.9) o EQ475 o TS330 (774.0) o EQ500 o TS331 (768.3) o EQ500 o TS332 (769.9) o EQ507 o TS333 (908.1) o EQ513 o TS334 (860.3) o EQ541 o TS335 (784.5) o EQ560 o TS336 (849.7) o EQ609 o TS337 (829.6) o EQ613 o TS338 (809.5) o EQ630 o TS339 (910.2) o EQ715 o TS340 (855.9) o EQ755 o TS341 (868.6) o EQ776 o TS342 (856.0) o DDC10 o TS343 (287.8) o DDC11
[ EQ2 ]
Cs ENERGY= 76.0 kJ/mol ( -1459.082599 Hartree) Energy+ZPE= 80.0 kJ/mol ZPE= 0.0197751 CONNECTIONS: o TS32 (684.2) o EQ0 o TS33 (648.7) o EQ0 o TS34 (298.3) o EQ0 o TS35 (256.1) o EQ0 o TS344 (757.4) o EQ2 o TS345 (386.0) o EQ2 o TS346 (349.9) o EQ2 o TS347 (297.5) o EQ2 o TS348 (234.5) o EQ2 o TS349 (455.1) o EQ4 o TS350 (302.1) o EQ4 o TS351 (298.2) o EQ4 o TS352 (230.2) o EQ4 o TS353 (829.1) o EQ6 o TS354 (476.1) o EQ6 o TS355 (366.2) o EQ6 o TS356 (141.0) o EQ6 o TS357 (806.1) o EQ7 o TS358 (224.5) o EQ7 o TS359 (224.4) o EQ7 o TS360 (138.5) o EQ7 o TS361 (815.6) o EQ12 o TS362 (810.8) o EQ12 o TS363 (795.1) o EQ12 o TS364 (354.9) o EQ12 o TS365 (313.7) o EQ12 o TS366 (347.7) o EQ13 o TS367 (463.2) o EQ16 o TS368 (664.6) o EQ17 o TS369 (208.3) o EQ17 o TS370 (232.5) o EQ27 o TS371 (374.3) o EQ31 o TS372 (357.2) o EQ31 o TS373 (694.5) o EQ34 o TS374 (460.7) o EQ39 o TS375 (388.6) o EQ39 o TS376 (388.4) o EQ39 o TS377 (334.1) o EQ41 o TS378 (354.7) o EQ42 o TS379 (275.2) o EQ43 o TS380 (768.5) o EQ45 o TS381 (341.1) o EQ45 o TS382 (339.0) o EQ45 o TS383 (306.3) o EQ48 o TS384 (286.1) o EQ57 o TS385 (798.0) o EQ58 o TS386 (447.3) o EQ58 o TS387 (439.1) o EQ58 o TS388 (329.6) o EQ58 o TS389 (473.8) o EQ59 o TS390 (340.0) o EQ61 o TS391 (827.1) o EQ62 o TS392 (354.4) o EQ64 o TS393 (309.2) o EQ65 o TS394 (330.2) o EQ66 o TS395 (322.3) o EQ66 o TS396 (477.9) o EQ70 o TS397 (935.3) o EQ72 o TS398 (515.7) o EQ72 o TS399 (490.5) o EQ72 o TS400 (489.2) o EQ72 o TS401 (341.3) o EQ76 o TS402 (341.1) o EQ76 o TS403 (330.8) o EQ82 o TS404 (696.1) o EQ88 o TS405 (349.9) o EQ91 o TS406 (374.2) o EQ106 o TS407 (368.9) o EQ106 o TS408 (431.8) o EQ122 o TS409 (422.2) o EQ122 o TS410 (812.9) o EQ125 o TS411 (454.6) o EQ148 o TS412 (512.5) o EQ156 o TS413 (665.0) o EQ192 o TS414 (664.9) o EQ192 o TS415 (713.8) o EQ193 o TS416 (693.7) o EQ197 o TS417 (681.2) o EQ199 o TS418 (669.7) o EQ207 o TS419 (717.4) o EQ219 o TS420 (754.9) o EQ226 o TS421 (727.6) o EQ236 o TS422 (693.1) o EQ244 o TS423 (759.2) o EQ245 o TS424 (715.9) o EQ250 o TS425 (675.1) o EQ256 o TS426 (706.1) o EQ265 o TS427 (672.6) o EQ265 o TS428 (918.9) o EQ277 o TS429 (660.6) o EQ280 o TS430 (657.7) o EQ280 o TS431 (700.0) o EQ283 o TS432 (657.8) o EQ283 o TS433 (701.4) o EQ291 o TS434 (683.2) o EQ292 o TS435 (683.0) o EQ292 o TS436 (691.2) o EQ301 o TS437 (715.9) o EQ311 o TS438 (706.4) o EQ317 o TS439 (706.2) o EQ317 o TS440 (696.5) o EQ317 o TS441 (696.3) o EQ317 o TS442 (678.1) o EQ318 o TS443 (726.2) o EQ329 o TS444 (675.9) o EQ334 o TS445 (682.6) o EQ336 o TS446 (916.0) o EQ338 o TS447 (690.1) o EQ338 o TS448 (769.9) o EQ356 o TS449 (707.1) o EQ356 o TS450 (707.3) o EQ357 o TS451 (811.5) o EQ370 o TS452 (707.3) o EQ374 o TS453 (702.8) o EQ374 o TS454 (733.0) o EQ380 o TS455 (765.2) o EQ385 o TS456 (714.7) o EQ385 o TS457 (789.7) o EQ386 o TS458 (845.9) o EQ394 o TS459 (714.6) o EQ394 o TS460 (725.5) o EQ418 o TS461 (755.5) o EQ429 o TS462 (755.4) o EQ429 o TS463 (863.6) o EQ437 o TS464 (768.0) o EQ445 o TS465 (764.9) o EQ445 o TS466 (747.1) o EQ445 o TS467 (844.0) o EQ446 o TS468 (996.6) o EQ450 o TS469 (814.7) o EQ463 o TS470 (807.2) o EQ483 o TS471 (762.9) o EQ483 o TS472 (762.0) o EQ483 o TS473 (793.2) o EQ484 o TS474 (814.4) o EQ508 o TS475 (765.5) o EQ508 o TS476 (791.9) o EQ526 o TS477 (880.4) o EQ562 o TS478 (880.3) o EQ562 o TS479 (820.6) o EQ577 o TS480 (826.4) o EQ612 o TS481 (865.5) o EQ630 o TS482 (856.9) o EQ630 o TS483 (823.2) o EQ670 o TS484 (861.7) o EQ718 o TS485 (921.4) o EQ832 o TS486 (783.2) o DDC12 o TS487 (472.9) o DDC13 o TS488 (463.3) o DDC14
[ EQ3 ]
Td ENERGY= 81.5 kJ/mol ( -1459.080494 Hartree) Energy+ZPE= 83.7 kJ/mol ZPE= 0.0190755 CONNECTIONS: o TS36 (109.2) o EQ0 o TS489 (664.5) o EQ279
[ EQ4 ]
C2v ENERGY= 96.7 kJ/mol ( -1459.074729 Hartree) Energy+ZPE= 103.9 kJ/mol ZPE= 0.0210107 CONNECTIONS: o TS37 (343.5) o EQ0 o TS38 (341.3) o EQ0 o TS39 (334.9) o EQ0 o TS40 (290.9) o EQ0 o TS41 (282.2) o EQ0 o TS263 (366.5) o EQ1 o TS264 (332.0) o EQ1 o TS349 (455.1) o EQ2 o TS350 (302.1) o EQ2 o TS351 (298.2) o EQ2 o TS352 (230.2) o EQ2 o TS490 (419.9) o EQ4 o TS491 (347.8) o EQ4 o TS492 (333.9) o EQ4 o TS493 (322.9) o EQ4 o TS494 (322.7) o EQ4 o TS495 (302.7) o EQ4 o TS496 (259.9) o EQ4 o TS497 (248.9) o EQ4 o TS498 (239.8) o EQ4 o TS499 (220.8) o EQ5 o TS500 (374.4) o EQ6 o TS501 (371.2) o EQ6 o TS502 (184.4) o EQ11 o TS503 (623.5) o EQ16 o TS504 (255.3) o EQ16 o TS505 (208.1) o EQ19 o TS506 (208.2) o EQ20 o TS507 (478.9) o EQ22 o TS508 (354.6) o EQ23 o TS509 (353.3) o EQ23 o TS510 (292.7) o EQ30 o TS511 (350.2) o EQ37 o TS512 (350.1) o EQ37 o TS513 (331.9) o EQ37 o TS514 (541.8) o EQ39 o TS515 (368.6) o EQ43 o TS516 (347.5) o EQ43 o TS517 (331.0) o EQ43 o TS518 (316.9) o EQ43 o TS519 (313.5) o EQ44 o TS520 (294.3) o EQ48 o TS521 (292.5) o EQ48 o TS522 (292.1) o EQ48 o TS523 (859.8) o EQ50 o TS524 (317.2) o EQ51 o TS525 (317.1) o EQ51 o TS526 (279.8) o EQ51 o TS527 (493.6) o EQ59 o TS528 (355.1) o EQ61 o TS529 (319.3) o EQ61 o TS530 (319.2) o EQ61 o TS531 (306.1) o EQ61 o TS532 (300.2) o EQ61 o TS533 (312.1) o EQ62 o TS534 (366.6) o EQ68 o TS535 (540.8) o EQ72 o TS536 (357.8) o EQ74 o TS537 (358.0) o EQ75 o TS538 (412.0) o EQ87 o TS539 (336.0) o EQ89 o TS540 (432.3) o EQ94 o TS541 (386.3) o EQ108 o TS542 (446.3) o EQ122 o TS543 (446.2) o EQ122 o TS544 (427.4) o EQ135 o TS545 (492.6) o EQ163 o TS546 (648.5) o EQ197 o TS547 (727.8) o EQ348 o TS548 (895.8) o EQ349 o TS549 (698.9) o EQ358 o TS550 (709.0) o EQ369 o TS551 (928.1) o EQ375 o TS552 (745.6) o EQ377
[ EQ5 ]
Cs ENERGY= 125.0 kJ/mol ( -1459.063951 Hartree) Energy+ZPE= 124.1 kJ/mol ZPE= 0.0179318 CONNECTIONS: o TS42 (140.5) o EQ0 o TS499 (220.8) o EQ4 o TS553 (747.3) o EQ6 o TS554 (146.1) o EQ6 o TS555 (146.0) o EQ6 o TS556 (622.0) o EQ7 o TS557 (147.1) o EQ7 o TS558 (736.2) o EQ12 o TS559 (696.5) o EQ12 o TS560 (298.9) o EQ37 o TS561 (597.5) o EQ185 o TS562 (603.8) o EQ186 o TS563 (597.6) o EQ186 o TS564 (849.6) o EQ212 o TS565 (658.2) o EQ215 o TS566 (634.6) o EQ216 o TS567 (634.8) o EQ217 o TS568 (636.7) o EQ226 o TS569 (647.6) o EQ247 o TS570 (647.4) o EQ247 o TS571 (753.8) o EQ311 o TS572 (703.7) o EQ379
[ EQ6 ]
C1 ENERGY= 131.6 kJ/mol ( -1459.061442 Hartree) Energy+ZPE= 130.3 kJ/mol ZPE= 0.0177493 CONNECTIONS: o TS43 (719.3) o EQ0 o TS44 (669.8) o EQ0 o TS45 (492.1) o EQ0 o TS46 (361.4) o EQ0 o TS47 (136.7) o EQ0 o TS265 (594.2) o EQ1 o TS266 (325.8) o EQ1 o TS353 (829.1) o EQ2 o TS354 (476.1) o EQ2 o TS355 (366.2) o EQ2 o TS356 (141.0) o EQ2 o TS500 (374.4) o EQ4 o TS501 (371.2) o EQ4 o TS553 (747.3) o EQ5 o TS554 (146.1) o EQ5 o TS555 (146.0) o EQ5 o TS573 (740.2) o EQ6 o TS574 (391.9) o EQ6 o TS575 (285.0) o EQ6 o TS576 (135.9) o EQ6 o TS577 (141.9) o EQ7 o TS578 (672.9) o EQ17 o TS579 (224.8) o EQ27 o TS580 (224.9) o EQ28 o TS581 (438.1) o EQ36 o TS582 (495.3) o EQ37 o TS583 (778.5) o EQ39 o TS584 (486.0) o EQ39 o TS585 (807.9) o EQ40 o TS586 (340.0) o EQ48 o TS587 (322.4) o EQ48 o TS588 (368.2) o EQ49 o TS589 (353.5) o EQ57 o TS590 (377.0) o EQ69 o TS591 (320.0) o EQ71 o TS592 (897.9) o EQ124 o TS593 (582.5) o EQ161 o TS594 (617.0) o EQ192 o TS595 (590.7) o EQ192 o TS596 (590.6) o EQ192 o TS597 (830.5) o EQ215 o TS598 (905.5) o EQ226 o TS599 (668.6) o EQ232 o TS600 (644.0) o EQ232 o TS601 (803.1) o EQ252 o TS602 (714.9) o EQ253 o TS603 (714.8) o EQ253 o TS604 (778.3) o EQ341 o TS605 (738.3) o EQ376 o TS606 (740.1) o EQ377 o TS607 (722.8) o EQ389 o TS608 (802.1) o EQ446 o TS609 (763.0) o EQ475 o TS610 (760.0) o EQ476 o TS611 (788.1) o EQ500 o TS612 (766.3) o EQ510 o TS613 (845.5) o EQ538 o TS614 (832.0) o EQ538 o TS615 (817.7) o EQ611 o TS616 (804.2) o EQ616 o TS617 (806.9) o EQ629 o TS618 (903.5) o EQ671 o TS619 (851.9) o EQ735 o TS620 (803.9) o DDC15 o TS621 (768.6) o DDC16 o TS622 (610.6) o DDC17 o TS623 (584.9) o DDC18
[ EQ7 ]
C1 ENERGY= 133.8 kJ/mol ( -1459.060602 Hartree) Energy+ZPE= 134.3 kJ/mol ZPE= 0.0184523 CONNECTIONS: o TS48 (681.4) o EQ0 o TS49 (661.2) o EQ0 o TS267 (150.7) o EQ1 o TS357 (806.1) o EQ2 o TS358 (224.5) o EQ2 o TS359 (224.4) o EQ2 o TS360 (138.5) o EQ2 o TS556 (622.0) o EQ5 o TS557 (147.1) o EQ5 o TS577 (141.9) o EQ6 o TS624 (247.4) o EQ12 o TS625 (214.8) o EQ12 o TS626 (212.7) o EQ13 o TS627 (714.0) o EQ17 o TS628 (313.6) o EQ70 o TS629 (343.2) o EQ80 o TS630 (608.2) o EQ195 o TS631 (711.5) o EQ199 o TS632 (610.0) o EQ200 o TS633 (610.2) o EQ201 o TS634 (654.6) o EQ204 o TS635 (634.2) o EQ227 o TS636 (630.4) o EQ227 o TS637 (630.3) o EQ227 o TS638 (641.7) o EQ236 o TS639 (641.6) o EQ236 o TS640 (638.2) o EQ244 o TS641 (638.3) o EQ245 o TS642 (689.6) o EQ254 o TS643 (657.9) o EQ282 o TS644 (840.0) o EQ288 o TS645 (699.3) o EQ311 o TS646 (702.8) o EQ318 o TS647 (677.2) o EQ335 o TS648 (738.0) o EQ348 o TS649 (744.3) o EQ352 o TS650 (744.2) o EQ352 o TS651 (720.7) o EQ407 o TS652 (722.6) o EQ419 o TS653 (742.4) o EQ443 o TS654 (812.9) o EQ592
[ EQ8 ]
C1 ENERGY= 163.4 kJ/mol ( -1459.049331 Hartree) Energy+ZPE= 160.8 kJ/mol ZPE= 0.0172547 CONNECTIONS: o TS655 (803.6) o EQ390 o TS656 (811.4) o EQ473 o TS657 (792.3) o EQ473 o TS658 (860.1) o EQ706 o TS659 (799.2) o DDC19 o TS660 (163.6) o DDC20
[ EQ9 ]
C2h ENERGY= 167.1 kJ/mol ( -1459.047910 Hartree) Energy+ZPE= 169.0 kJ/mol ZPE= 0.0189760 CONNECTIONS: o UDC0 o
[ EQ10 ]
C2h ENERGY= 167.2 kJ/mol ( -1459.047859 Hartree) Energy+ZPE= 169.0 kJ/mol ZPE= 0.0189336 CONNECTIONS: o TS268 (198.8) o EQ1 o TS269 (189.7) o EQ1 o TS661 (205.8) o EQ14 o TS662 (363.9) o EQ25 o TS663 (703.2) o EQ360 o TS664 (723.2) o EQ384
[ EQ11 ]
C2v ENERGY= 178.0 kJ/mol ( -1459.043744 Hartree) Energy+ZPE= 182.6 kJ/mol ZPE= 0.0200133 CONNECTIONS: o TS270 (240.5) o EQ1 o TS502 (184.4) o EQ4 o TS665 (872.3) o EQ12 o TS666 (407.2) o EQ62 o TS667 (473.9) o EQ130 o TS668 (599.0) o EQ197
[ EQ12 ]
C1 ENERGY= 191.0 kJ/mol ( -1459.038793 Hartree) Energy+ZPE= 191.0 kJ/mol ZPE= 0.0182452 CONNECTIONS: o TS50 (661.2) o EQ0 o TS51 (661.1) o EQ0 o TS52 (205.6) o EQ0 o TS271 (333.6) o EQ1 o TS361 (815.6) o EQ2 o TS362 (810.8) o EQ2 o TS363 (795.1) o EQ2 o TS364 (354.9) o EQ2 o TS365 (313.7) o EQ2 o TS558 (736.2) o EQ5 o TS559 (696.5) o EQ5 o TS624 (247.4) o EQ7 o TS625 (214.8) o EQ7 o TS665 (872.3) o EQ11 o TS669 (865.7) o EQ12 o TS670 (822.7) o EQ12 o TS671 (818.7) o EQ12 o TS672 (812.1) o EQ12 o TS673 (811.9) o EQ12 o TS674 (807.6) o EQ12 o TS675 (807.1) o EQ12 o TS676 (770.9) o EQ12 o TS677 (768.6) o EQ12 o TS678 (759.9) o EQ12 o TS679 (759.2) o EQ12 o TS680 (759.1) o EQ12 o TS681 (706.1) o EQ12 o TS682 (588.4) o EQ12 o TS683 (587.8) o EQ12 o TS684 (539.4) o EQ12 o TS685 (534.0) o EQ12 o TS686 (304.3) o EQ12 o TS687 (292.0) o EQ12 o TS688 (192.7) o EQ12 o TS689 (391.7) o EQ13 o TS690 (229.2) o EQ13 o TS691 (796.5) o EQ15 o TS692 (744.5) o EQ15 o TS693 (214.0) o EQ15 o TS694 (213.9) o EQ15 o TS695 (706.7) o EQ23 o TS696 (310.5) o EQ23 o TS697 (224.1) o EQ25 o TS698 (893.9) o EQ29 o TS699 (786.2) o EQ29 o TS700 (503.9) o EQ30 o TS701 (396.1) o EQ31 o TS702 (424.5) o EQ34 o TS703 (901.7) o EQ40 o TS704 (934.6) o EQ43 o TS705 (519.6) o EQ44 o TS706 (536.1) o EQ45 o TS707 (448.5) o EQ45 o TS708 (435.7) o EQ46 o TS709 (275.1) o EQ46 o TS710 (289.8) o EQ52 o TS711 (305.7) o EQ53 o TS712 (304.4) o EQ53 o TS713 (291.0) o EQ60 o TS714 (305.7) o EQ64 o TS715 (321.1) o EQ70 o TS716 (313.8) o EQ70 o TS717 (479.6) o EQ76 o TS718 (348.9) o EQ78 o TS719 (331.5) o EQ83 o TS720 (331.3) o EQ83 o TS721 (337.7) o EQ84 o TS722 (344.7) o EQ86 o TS723 (689.5) o EQ88 o TS724 (346.9) o EQ88 o TS725 (338.7) o EQ90 o TS726 (340.5) o EQ91 o TS727 (340.5) o EQ91 o TS728 (370.6) o EQ93 o TS729 (363.2) o EQ93 o TS730 (351.0) o EQ95 o TS731 (442.6) o EQ98 o TS732 (378.7) o EQ100 o TS733 (378.5) o EQ101 o TS734 (785.1) o EQ108 o TS735 (410.5) o EQ112 o TS736 (511.8) o EQ114 o TS737 (410.4) o EQ118 o TS738 (414.4) o EQ119 o TS739 (466.4) o EQ126 o TS740 (532.7) o EQ127 o TS741 (627.7) o EQ134 o TS742 (434.6) o EQ136 o TS743 (520.0) o EQ145 o TS744 (489.7) o EQ147 o TS745 (568.7) o EQ154 o TS746 (458.9) o EQ154 o TS747 (794.5) o EQ170 o TS748 (842.4) o EQ189 o TS749 (816.9) o EQ190 o TS750 (800.8) o EQ204 o TS751 (654.7) o EQ208 o TS752 (642.9) o EQ208 o TS753 (725.5) o EQ217 o TS754 (643.1) o EQ242 o TS755 (637.3) o EQ244 o TS756 (637.4) o EQ245 o TS757 (714.2) o EQ252 o TS758 (699.8) o EQ256 o TS759 (673.6) o EQ256 o TS760 (669.0) o EQ257 o TS761 (839.0) o EQ275 o TS762 (761.7) o EQ275 o TS763 (664.8) o EQ276 o TS764 (739.0) o EQ278 o TS765 (656.4) o EQ287 o TS766 (888.1) o EQ301 o TS767 (723.4) o EQ303 o TS768 (834.8) o EQ312 o TS769 (788.8) o EQ312 o TS770 (727.8) o EQ312 o TS771 (719.7) o EQ338 o TS772 (697.4) o EQ338 o TS773 (767.1) o EQ341 o TS774 (694.7) o EQ354 o TS775 (723.1) o EQ374 o TS776 (782.6) o EQ380 o TS777 (792.3) o EQ386 o TS778 (788.9) o EQ386 o TS779 (774.9) o EQ387 o TS780 (732.6) o EQ389 o TS781 (766.7) o EQ395 o TS782 (760.8) o EQ395 o TS783 (810.3) o EQ402 o TS784 (777.2) o EQ435 o TS785 (742.6) o EQ443 o TS786 (775.2) o EQ447 o TS787 (775.0) o EQ447 o TS788 (770.0) o EQ447 o TS789 (769.9) o EQ447 o TS790 (775.6) o EQ454 o TS791 (747.3) o EQ460 o TS792 (747.4) o EQ461 o TS793 (761.7) o EQ462 o TS794 (791.4) o EQ480 o TS795 (772.8) o EQ484 o TS796 (772.9) o EQ485 o TS797 (771.2) o EQ488 o TS798 (761.4) o EQ488 o TS799 (761.3) o EQ488 o TS800 (845.7) o EQ493 o TS801 (763.3) o EQ495 o TS802 (768.1) o EQ506 o TS803 (767.9) o EQ506 o TS804 (863.6) o EQ513 o TS805 (853.6) o EQ516 o TS806 (792.1) o EQ516 o TS807 (801.0) o EQ536 o TS808 (797.7) o EQ547 o TS809 (833.9) o EQ548 o TS810 (833.8) o EQ548 o TS811 (833.6) o EQ548 o TS812 (809.6) o EQ569 o TS813 (820.8) o EQ576 o TS814 (814.7) o EQ580 o TS815 (812.4) o EQ580 o TS816 (813.5) o EQ586 o TS817 (829.9) o EQ592 o TS818 (793.5) o EQ596 o TS819 (827.0) o EQ608 o TS820 (832.9) o EQ610 o TS821 (875.5) o EQ615 o TS822 (833.9) o EQ615 o TS823 (856.2) o EQ620 o TS824 (807.2) o EQ620 o TS825 (862.2) o EQ622 o TS826 (852.6) o EQ622 o TS827 (826.2) o EQ626 o TS828 (826.0) o EQ638 o TS829 (847.9) o EQ640 o TS830 (833.0) o EQ654 o TS831 (949.2) o EQ658 o TS832 (826.4) o EQ664 o TS833 (836.2) o EQ671 o TS834 (837.2) o EQ682 o TS835 (839.3) o EQ703 o TS836 (842.6) o EQ705 o TS837 (848.0) o EQ715 o TS838 (847.8) o EQ715 o TS839 (842.6) o EQ715 o TS840 (849.8) o EQ718 o TS841 (863.2) o EQ719 o TS842 (887.8) o EQ724 o TS843 (872.9) o EQ726 o TS844 (856.4) o EQ742 o TS845 (863.8) o EQ751 o TS846 (1257.2) o EQ913 o TS847 (900.8) o DDC21 o TS848 (898.2) o DDC22 o TS849 (886.2) o DDC23 o TS850 (817.4) o DDC24 o TS851 (807.7) o DDC25 o TS852 (803.6) o DDC26 o TS853 (800.2) o DDC27 o TS854 (467.7) o DDC28 o TS855 (462.3) o DDC29 o TS856 (446.0) o DDC30 o TS857 (223.5) o DDC31 o UDC1 o
[ EQ13 ]
Cs ENERGY= 199.2 kJ/mol ( -1459.035662 Hartree) Energy+ZPE= 199.4 kJ/mol ZPE= 0.0183144 CONNECTIONS: o TS53 (201.8) o EQ0 o TS272 (309.5) o EQ1 o TS273 (306.4) o EQ1 o TS274 (214.3) o EQ1 o TS366 (347.7) o EQ2 o TS626 (212.7) o EQ7 o TS689 (391.7) o EQ12 o TS690 (229.2) o EQ12 o TS858 (696.9) o EQ22 o TS859 (305.5) o EQ38 o TS860 (403.8) o EQ57 o TS861 (496.1) o EQ61 o TS862 (359.6) o EQ86 o TS863 (700.8) o EQ205 o TS864 (662.7) o EQ257 o TS865 (728.2) o EQ292 o TS866 (819.4) o EQ590 o UDC2 o
[ EQ14 ]
C2v ENERGY= 204.7 kJ/mol ( -1459.033588 Hartree) Energy+ZPE= 207.0 kJ/mol ZPE= 0.0191203 CONNECTIONS: o TS661 (205.8) o EQ10 o TS867 (303.1) o EQ33 o TS868 (660.7) o EQ262 o TS869 (704.3) o EQ360
[ EQ15 ]
C1 ENERGY= 204.8 kJ/mol ( -1459.033530 Hartree) Energy+ZPE= 207.0 kJ/mol ZPE= 0.0191034 CONNECTIONS: o TS54 (659.0) o EQ0 o TS55 (256.9) o EQ0 o TS691 (796.5) o EQ12 o TS692 (744.5) o EQ12 o TS693 (214.0) o EQ12 o TS694 (213.9) o EQ12 o TS870 (815.9) o EQ15 o TS871 (282.6) o EQ29 o TS872 (363.4) o EQ31 o TS873 (318.9) o EQ31 o TS874 (237.3) o EQ32 o TS875 (459.2) o EQ33 o TS876 (403.8) o EQ87 o TS877 (515.7) o EQ93 o TS878 (527.1) o EQ94 o TS879 (479.2) o EQ141 o TS880 (461.1) o EQ151 o TS881 (812.5) o EQ208 o TS882 (673.9) o EQ266 o TS883 (663.6) o EQ270 o TS884 (703.7) o EQ294 o TS885 (678.9) o EQ294 o TS886 (844.7) o EQ297 o TS887 (794.3) o EQ312 o TS888 (834.3) o EQ320 o TS889 (810.5) o EQ361 o TS890 (751.4) o EQ406 o TS891 (823.4) o EQ434 o TS892 (798.9) o EQ474 o TS893 (786.9) o EQ515 o TS894 (774.7) o EQ515 o TS895 (787.1) o EQ516 o TS896 (774.8) o EQ516 o TS897 (815.2) o EQ643 o TS898 (911.1) o EQ760 o TS899 (933.1) o EQ840 o TS900 (241.4) o DDC32 o UDC3 o
[ EQ16 ]
Cs ENERGY= 206.8 kJ/mol ( -1459.032799 Hartree) Energy+ZPE= 214.2 kJ/mol ZPE= 0.0210603 CONNECTIONS: o TS367 (463.2) o EQ2 o TS503 (623.5) o EQ4 o TS504 (255.3) o EQ4 o TS901 (361.3) o EQ16 o TS902 (569.0) o EQ58 o TS903 (437.9) o EQ109 o TS904 (413.7) o EQ123 o TS905 (713.4) o EQ142 o TS906 (537.7) o EQ150 o TS907 (572.3) o EQ175 o TS908 (532.2) o EQ176 o TS909 (615.7) o EQ205 o TS910 (613.6) o EQ205 o TS911 (707.1) o EQ358 o TS912 (696.6) o EQ358 o TS913 (695.7) o EQ358 o TS914 (778.1) o EQ413 o TS915 (759.0) o EQ487 o TS916 (758.1) o EQ487 o TS917 (840.3) o EQ624 o TS918 (824.9) o EQ636 o TS919 (496.0) o DDC33 o UDC4 o
[ EQ17 ]
C1 ENERGY= 207.2 kJ/mol ( -1459.032628 Hartree) Energy+ZPE= 207.7 kJ/mol ZPE= 0.0184406 CONNECTIONS: o TS56 (675.7) o EQ0 o TS57 (655.3) o EQ0 o TS58 (208.9) o EQ0 o TS368 (664.6) o EQ2 o TS369 (208.3) o EQ2 o TS578 (672.9) o EQ6 o TS627 (714.0) o EQ7 o TS920 (779.4) o EQ17 o TS921 (669.1) o EQ31 o TS922 (669.0) o EQ31 o TS923 (674.4) o EQ314 o TS924 (711.7) o EQ401 o TS925 (719.3) o EQ419 o TS926 (835.5) o EQ678
[ EQ18 ]
C2 ENERGY= 207.7 kJ/mol ( -1459.032439 Hartree) Energy+ZPE= 211.9 kJ/mol ZPE= 0.0198701 CONNECTIONS:
[ EQ19 ]
C2 ENERGY= 207.8 kJ/mol ( -1459.032391 Hartree) Energy+ZPE= 212.0 kJ/mol ZPE= 0.0198506 CONNECTIONS: o TS59 (307.3) o EQ0 o TS505 (208.1) o EQ4 o TS927 (410.8) o EQ31 o TS928 (496.5) o EQ39 o TS929 (327.4) o EQ41 o TS930 (316.3) o EQ41 o TS931 (304.6) o EQ50 o TS932 (322.1) o EQ68 o TS933 (815.2) o EQ647 o TS934 (871.9) o EQ678
[ EQ20 ]
C2 ENERGY= 208.0 kJ/mol ( -1459.032328 Hartree) Energy+ZPE= 212.1 kJ/mol ZPE= 0.0198216 CONNECTIONS: o TS506 (208.2) o EQ4
[ EQ21 ]
C3v ENERGY= 215.4 kJ/mol ( -1459.029496 Hartree) Energy+ZPE= 219.7 kJ/mol ZPE= 0.0198947 CONNECTIONS: o TS935 (431.6) o DDC34 o UDC5 o
[ EQ22 ]
C3v ENERGY= 215.6 kJ/mol ( -1459.029439 Hartree) Energy+ZPE= 219.8 kJ/mol ZPE= 0.0198585 CONNECTIONS: o TS60 (671.1) o EQ0 o TS507 (478.9) o EQ4 o TS858 (696.9) o EQ13 o TS936 (310.7) o EQ39 o TS937 (321.4) o EQ54 o TS938 (413.9) o EQ72 o TS939 (401.2) o EQ96 o TS940 (656.0) o EQ113 o TS941 (500.0) o EQ117 o TS942 (494.8) o EQ163 o TS943 (544.0) o EQ177 o TS944 (764.7) o EQ186 o TS945 (666.4) o EQ201 o TS946 (676.3) o EQ219 o TS947 (671.0) o EQ219 o TS948 (645.2) o EQ226 o TS949 (939.7) o EQ242 o TS950 (705.9) o EQ282 o TS951 (669.0) o EQ311 o UDC6 o
[ EQ23 ]
C3v ENERGY= 215.7 kJ/mol ( -1459.029392 Hartree) Energy+ZPE= 219.9 kJ/mol ZPE= 0.0198379 CONNECTIONS: o TS508 (354.6) o EQ4 o TS509 (353.3) o EQ4 o TS695 (706.7) o EQ12 o TS696 (310.5) o EQ12 o TS952 (682.9) o EQ23 o TS953 (417.4) o EQ23 o TS954 (329.8) o EQ41 o TS955 (327.3) o EQ51 o TS956 (321.6) o EQ55 o TS957 (338.2) o EQ75 o TS958 (411.5) o EQ87 o TS959 (392.2) o EQ87 o TS960 (828.5) o EQ101 o TS961 (382.2) o EQ107 o TS962 (382.3) o EQ109 o TS963 (435.3) o EQ117 o TS964 (796.0) o EQ192 o TS965 (653.4) o EQ199 o TS966 (666.6) o EQ200 o TS967 (728.0) o EQ217 o TS968 (673.4) o EQ219 o TS969 (669.0) o EQ219 o TS970 (641.3) o EQ223 o TS971 (645.0) o EQ226 o TS972 (699.3) o EQ293 o TS973 (694.5) o EQ317 o TS974 (694.3) o EQ317 o TS975 (714.3) o EQ369 o TS976 (791.2) o EQ394 o TS977 (729.9) o EQ414 o TS978 (768.7) o EQ484 o TS979 (768.9) o EQ485 o UDC7 o
[ EQ24 ]
C3v ENERGY= 215.9 kJ/mol ( -1459.029336 Hartree) Energy+ZPE= 220.0 kJ/mol ZPE= 0.0197992 CONNECTIONS: o TS980 (961.3) o EQ29 o TS981 (827.7) o EQ50 o TS982 (361.4) o EQ50 o TS983 (810.7) o EQ386 o TS984 (902.5) o EQ440 o TS985 (878.3) o EQ639
[ EQ25 ]
C1 ENERGY= 221.5 kJ/mol ( -1459.027180 Hartree) Energy+ZPE= 222.1 kJ/mol ZPE= 0.0184887 CONNECTIONS: o TS61 (306.0) o EQ0 o TS62 (295.8) o EQ0 o TS662 (363.9) o EQ10 o TS697 (224.1) o EQ12 o TS986 (351.5) o EQ25 o TS987 (411.6) o EQ30 o TS988 (398.7) o EQ33 o TS989 (377.8) o EQ33 o TS990 (275.5) o EQ33 o TS991 (291.4) o EQ49 o TS992 (368.1) o EQ53 o TS993 (478.9) o EQ79 o TS994 (338.7) o EQ84 o TS995 (339.8) o EQ90 o TS996 (415.4) o EQ112 o TS997 (514.4) o EQ138 o TS998 (491.3) o EQ144 o TS999 (677.0) o EQ204 o TS1000 (704.7) o EQ227 o TS1001 (721.1) o EQ263 o TS1002 (679.7) o EQ278 o TS1003 (676.5) o EQ315 o TS1004 (863.9) o EQ341 o TS1005 (852.1) o EQ449 o TS1006 (782.0) o EQ501 o TS1007 (782.2) o EQ502 o TS1008 (845.8) o EQ694 o TS1009 (771.3) o DDC35 o TS1010 (369.7) o DDC36 o TS1011 (358.9) o DDC37 o TS1012 (310.6) o DDC38 o UDC8 o
[ EQ26 ]
C1 ENERGY= 221.7 kJ/mol ( -1459.027122 Hartree) Energy+ZPE= 222.3 kJ/mol ZPE= 0.0184666 CONNECTIONS: o TS1013 (305.6) o EQ31 o TS1014 (705.1) o EQ364 o TS1015 (712.6) o EQ379 o TS1016 (728.6) o EQ408 o TS1017 (810.2) o EQ442 o TS1018 (796.1) o EQ449 o TS1019 (829.0) o EQ623 o TS1020 (846.8) o EQ637 o TS1021 (837.5) o EQ666
[ EQ27 ]
Cs ENERGY= 224.0 kJ/mol ( -1459.026222 Hartree) Energy+ZPE= 228.1 kJ/mol ZPE= 0.0198341 CONNECTIONS: o TS370 (232.5) o EQ2 o TS579 (224.8) o EQ6 o TS1022 (303.6) o EQ39 o TS1023 (332.3) o EQ54 o TS1024 (332.6) o EQ55 o TS1025 (372.9) o EQ98 o TS1026 (714.4) o EQ395 o TS1027 (819.2) o EQ578
[ EQ28 ]
Cs ENERGY= 224.1 kJ/mol ( -1459.026176 Hartree) Energy+ZPE= 228.2 kJ/mol ZPE= 0.0198134 CONNECTIONS: o TS275 (375.0) o EQ1 o TS580 (224.9) o EQ6
[ EQ29 ]
Cs ENERGY= 226.0 kJ/mol ( -1459.025467 Hartree) Energy+ZPE= 229.8 kJ/mol ZPE= 0.0197111 CONNECTIONS: o TS276 (729.5) o EQ1 o TS277 (722.0) o EQ1 o TS278 (496.8) o EQ1 o TS279 (289.5) o EQ1 o TS698 (893.9) o EQ12 o TS699 (786.2) o EQ12 o TS871 (282.6) o EQ15 o TS980 (961.3) o EQ24 o TS1028 (497.9) o EQ29 o TS1029 (791.0) o EQ30 o TS1030 (526.7) o EQ33 o TS1031 (862.8) o EQ36 o TS1032 (457.4) o EQ36 o TS1033 (321.1) o EQ65 o TS1034 (340.7) o EQ71 o TS1035 (365.0) o EQ86 o TS1036 (572.4) o EQ140 o TS1037 (527.5) o EQ149 o TS1038 (527.5) o EQ149 o TS1039 (711.1) o EQ252 o TS1040 (721.9) o EQ409 o TS1041 (721.7) o EQ412 o TS1042 (777.7) o EQ492 o TS1043 (761.4) o EQ492 o TS1044 (765.4) o EQ507 o TS1045 (803.3) o EQ520 o TS1046 (793.3) o EQ529 o TS1047 (828.0) o EQ595 o TS1048 (837.9) o EQ606 o TS1049 (851.3) o EQ659 o TS1050 (868.3) o EQ674 o TS1051 (886.2) o EQ682 o TS1052 (828.8) o EQ682 o TS1053 (871.7) o EQ727 o TS1054 (888.5) o EQ736 o TS1055 (852.9) o EQ736 o TS1056 (795.4) o DDC39 o TS1057 (268.3) o DDC40 o UDC9 o
[ EQ30 ]
C1 ENERGY= 226.8 kJ/mol ( -1459.025162 Hartree) Energy+ZPE= 231.1 kJ/mol ZPE= 0.0198807 CONNECTIONS: o TS63 (281.1) o EQ0 o TS280 (279.7) o EQ1 o TS510 (292.7) o EQ4 o TS700 (503.9) o EQ12 o TS987 (411.6) o EQ25 o TS1029 (791.0) o EQ29 o TS1058 (501.7) o EQ30 o TS1059 (366.9) o EQ30 o TS1060 (333.2) o EQ30 o TS1061 (329.6) o EQ30 o TS1062 (318.8) o EQ30 o TS1063 (455.5) o EQ44 o TS1064 (337.1) o EQ66 o TS1065 (855.7) o EQ72 o TS1066 (363.7) o EQ103 o TS1067 (376.5) o EQ106 o TS1068 (606.5) o EQ126 o TS1069 (515.9) o EQ145 o TS1070 (668.8) o EQ231 o TS1071 (666.3) o EQ234 o TS1072 (734.9) o EQ326 o TS1073 (718.7) o EQ390 o TS1074 (718.5) o EQ390 o TS1075 (810.9) o EQ441 o TS1076 (817.8) o EQ463 o TS1077 (813.3) o EQ463 o TS1078 (787.6) o EQ497 o TS1079 (790.5) o EQ504 o TS1080 (809.3) o EQ539 o TS1081 (818.4) o EQ577 o TS1082 (822.2) o EQ584 o TS1083 (818.3) o EQ590 o TS1084 (823.3) o EQ600 o TS1085 (616.8) o DDC41 o TS1086 (515.8) o DDC42
[ EQ31 ]
C1 ENERGY= 231.9 kJ/mol ( -1459.023217 Hartree) Energy+ZPE= 235.5 kJ/mol ZPE= 0.0196406 CONNECTIONS: o TS64 (695.0) o EQ0 o TS371 (374.3) o EQ2 o TS372 (357.2) o EQ2 o TS701 (396.1) o EQ12 o TS872 (363.4) o EQ15 o TS873 (318.9) o EQ15 o TS921 (669.1) o EQ17 o TS922 (669.0) o EQ17 o TS927 (410.8) o EQ19 o TS1013 (305.6) o EQ26 o TS1087 (388.9) o EQ31 o TS1088 (785.6) o EQ36 o TS1089 (267.5) o EQ36 o TS1090 (355.2) o EQ44 o TS1091 (530.5) o EQ45 o TS1092 (517.3) o EQ45 o TS1093 (304.1) o EQ49 o TS1094 (942.6) o EQ53 o TS1095 (369.0) o EQ53 o TS1096 (403.7) o EQ59 o TS1097 (349.7) o EQ80 o TS1098 (412.0) o EQ87 o TS1099 (362.5) o EQ87 o TS1100 (363.0) o EQ88 o TS1101 (357.5) o EQ88 o TS1102 (413.5) o EQ97 o TS1103 (361.7) o EQ103 o TS1104 (383.4) o EQ106 o TS1105 (380.4) o EQ106 o TS1106 (537.0) o EQ126 o TS1107 (528.6) o EQ126 o TS1108 (511.1) o EQ131 o TS1109 (513.3) o EQ157 o TS1110 (495.8) o EQ165 o TS1111 (509.1) o EQ166 o TS1112 (573.7) o EQ183 o TS1113 (701.9) o EQ229 o TS1114 (759.0) o EQ312 o TS1115 (682.7) o EQ333 o TS1116 (835.5) o EQ361 o TS1117 (703.3) o EQ361 o TS1118 (703.5) o EQ362 o TS1119 (703.4) o EQ362 o TS1120 (802.2) o EQ434 o TS1121 (799.0) o EQ434 o TS1122 (750.5) o EQ437 o TS1123 (768.0) o EQ470 o TS1124 (783.7) o EQ529 o TS1125 (806.8) o EQ551 o TS1126 (816.3) o EQ552 o TS1127 (786.7) o EQ565 o TS1128 (809.8) o EQ569 o TS1129 (852.5) o EQ586 o TS1130 (814.7) o EQ586 o TS1131 (799.0) o EQ586 o TS1132 (798.9) o EQ586 o TS1133 (941.2) o EQ590 o TS1134 (821.3) o EQ665 o TS1135 (837.9) o EQ705 o TS1136 (836.5) o EQ705 o TS1137 (953.0) o EQ846 o TS1138 (785.3) o DDC43 o TS1139 (537.6) o DDC44 o UDC10 o
[ EQ32 ]
Cs ENERGY= 236.1 kJ/mol ( -1459.021638 Hartree) Energy+ZPE= 237.3 kJ/mol ZPE= 0.0187213 CONNECTIONS: o TS874 (237.3) o EQ15 o TS1140 (852.1) o EQ724 o TS1141 (846.5) o EQ724
[ EQ33 ]
C1 ENERGY= 243.6 kJ/mol ( -1459.018770 Hartree) Energy+ZPE= 246.9 kJ/mol ZPE= 0.0195062 CONNECTIONS: o TS65 (776.6) o EQ0 o TS66 (729.5) o EQ0 o TS281 (390.4) o EQ1 o TS867 (303.1) o EQ14 o TS875 (459.2) o EQ15 o TS988 (398.7) o EQ25 o TS989 (377.8) o EQ25 o TS990 (275.5) o EQ25 o TS1030 (526.7) o EQ29 o TS1142 (358.1) o EQ33 o TS1143 (386.2) o EQ34 o TS1144 (386.1) o EQ34 o TS1145 (498.4) o EQ49 o TS1146 (305.3) o EQ64 o TS1147 (387.3) o EQ105 o TS1148 (365.1) o EQ105 o TS1149 (528.9) o EQ112 o TS1150 (523.8) o EQ138 o TS1151 (466.6) o EQ138 o TS1152 (487.5) o EQ151 o TS1153 (512.8) o EQ167 o TS1154 (533.2) o EQ169 o TS1155 (663.3) o EQ203 o TS1156 (728.5) o EQ246 o TS1157 (728.8) o EQ248 o TS1158 (728.9) o EQ262 o TS1159 (672.3) o EQ262 o TS1160 (708.9) o EQ278 o TS1161 (655.4) o EQ281 o TS1162 (655.6) o EQ282 o TS1163 (707.0) o EQ308 o TS1164 (743.7) o EQ326 o TS1165 (809.1) o EQ341 o TS1166 (705.2) o EQ341 o TS1167 (719.8) o EQ392 o TS1168 (729.7) o EQ427 o TS1169 (791.1) o EQ465 o TS1170 (792.6) o EQ541 o TS1171 (808.2) o EQ547 o TS1172 (832.7) o EQ558 o TS1173 (793.0) o EQ558 o TS1174 (795.6) o EQ564 o TS1175 (914.9) o EQ791 o TS1176 (921.0) o DDC45 o TS1177 (781.3) o DDC46 o TS1178 (412.2) o DDC47 o UDC11 o
[ EQ34 ]
C1 ENERGY= 251.5 kJ/mol ( -1459.015761 Hartree) Energy+ZPE= 256.5 kJ/mol ZPE= 0.0201765 CONNECTIONS: o TS282 (314.7) o EQ1 o TS373 (694.5) o EQ2 o TS702 (424.5) o EQ12 o TS1143 (386.2) o EQ33 o TS1144 (386.1) o EQ33 o TS1179 (793.4) o EQ34 o TS1180 (777.2) o EQ46 o TS1181 (276.8) o EQ46 o TS1182 (504.4) o EQ53 o TS1183 (339.3) o EQ65 o TS1184 (337.5) o EQ91 o TS1185 (540.7) o EQ173 o TS1186 (539.0) o EQ173 o TS1187 (535.3) o EQ173 o TS1188 (790.9) o EQ224 o TS1189 (788.7) o EQ224 o TS1190 (784.9) o EQ287 o TS1191 (709.1) o EQ307 o TS1192 (680.2) o EQ310 o TS1193 (771.0) o EQ312 o TS1194 (699.1) o EQ328 o TS1195 (708.6) o EQ336 o TS1196 (778.6) o EQ402 o TS1197 (778.4) o EQ402 o TS1198 (757.9) o EQ444 o TS1199 (758.8) o EQ448 o TS1200 (778.8) o EQ454 o TS1201 (783.5) o EQ542 o TS1202 (782.0) o EQ542 o TS1203 (862.8) o EQ622 o TS1204 (869.2) o EQ681 o TS1205 (867.5) o EQ765 o UDC12 o
[ EQ35 ]
C2h ENERGY= 252.3 kJ/mol ( -1459.015463 Hartree) Energy+ZPE= 257.3 kJ/mol ZPE= 0.0201722 CONNECTIONS: o TS1206 (367.3) o EQ38 o TS1207 (302.4) o EQ57
[ EQ36 ]
C1 ENERGY= 253.8 kJ/mol ( -1459.014892 Hartree) Energy+ZPE= 256.6 kJ/mol ZPE= 0.0193145 CONNECTIONS: o TS283 (307.5) o EQ1 o TS581 (438.1) o EQ6 o TS1031 (862.8) o EQ29 o TS1032 (457.4) o EQ29 o TS1088 (785.6) o EQ31 o TS1089 (267.5) o EQ31 o TS1208 (284.6) o EQ37 o TS1209 (729.8) o EQ52 o TS1210 (280.2) o EQ52 o TS1211 (305.1) o EQ64 o TS1212 (530.1) o EQ138 o TS1213 (813.3) o EQ140 o TS1214 (462.8) o EQ155 o TS1215 (477.2) o EQ158 o TS1216 (824.8) o EQ203 o TS1217 (641.7) o EQ226 o TS1218 (702.0) o EQ245 o TS1219 (677.0) o EQ275 o TS1220 (684.6) o EQ319 o TS1221 (684.7) o EQ322 o TS1222 (706.4) o EQ358 o TS1223 (713.3) o EQ372 o TS1224 (844.8) o EQ456 o TS1225 (786.0) o EQ484 o TS1226 (785.9) o EQ484 o TS1227 (874.3) o EQ492 o TS1228 (900.1) o EQ510 o TS1229 (770.7) o EQ519 o TS1230 (770.8) o EQ520 o UDC13 o
[ EQ37 ]
C1 ENERGY= 253.8 kJ/mol ( -1459.014869 Hartree) Energy+ZPE= 257.2 kJ/mol ZPE= 0.0195385 CONNECTIONS: o TS284 (411.0) o EQ1 o TS511 (350.2) o EQ4 o TS512 (350.1) o EQ4 o TS513 (331.9) o EQ4 o TS560 (298.9) o EQ5 o TS582 (495.3) o EQ6 o TS1208 (284.6) o EQ36 o TS1231 (542.6) o EQ37 o TS1232 (429.4) o EQ37 o TS1233 (377.2) o EQ37 o TS1234 (371.6) o EQ37 o TS1235 (354.2) o EQ37 o TS1236 (345.0) o EQ37 o TS1237 (309.7) o EQ37 o TS1238 (285.8) o EQ37 o TS1239 (400.0) o EQ39 o TS1240 (390.0) o EQ39 o TS1241 (359.7) o EQ39 o TS1242 (316.6) o EQ39 o TS1243 (316.4) o EQ39 o TS1244 (853.7) o EQ40 o TS1245 (271.3) o EQ41 o TS1246 (290.2) o EQ44 o TS1247 (296.7) o EQ51 o TS1248 (390.1) o EQ53 o TS1249 (364.0) o EQ54 o TS1250 (894.6) o EQ58 o TS1251 (383.8) o EQ58 o TS1252 (348.1) o EQ58 o TS1253 (289.1) o EQ59 o TS1254 (311.0) o EQ68 o TS1255 (361.3) o EQ76 o TS1256 (322.0) o EQ76 o TS1257 (326.7) o EQ79 o TS1258 (464.0) o EQ80 o TS1259 (421.9) o EQ81 o TS1260 (508.9) o EQ87 o TS1261 (363.1) o EQ87 o TS1262 (540.9) o EQ88 o TS1263 (472.9) o EQ94 o TS1264 (359.3) o EQ97 o TS1265 (389.0) o EQ108 o TS1266 (438.2) o EQ125 o TS1267 (513.6) o EQ144 o TS1268 (543.0) o EQ149 o TS1269 (506.7) o EQ161 o TS1270 (489.6) o EQ161 o TS1271 (534.5) o EQ175 o TS1272 (592.0) o EQ181 o TS1273 (760.2) o EQ263 o TS1274 (749.5) o EQ263 o TS1275 (687.6) o EQ263 o TS1276 (883.8) o EQ291 o TS1277 (873.7) o EQ302 o TS1278 (741.0) o EQ348 o TS1279 (708.2) o EQ351 o TS1280 (708.3) o EQ352 o TS1281 (830.4) o EQ363 o TS1282 (830.3) o EQ363 o TS1283 (801.5) o EQ381 o TS1284 (800.1) o EQ381 o TS1285 (809.8) o EQ440 o TS1286 (795.2) o EQ458 o TS1287 (868.5) o EQ530 o TS1288 (829.3) o EQ530 o TS1289 (886.8) o EQ543 o TS1290 (783.9) o EQ543 o TS1291 (784.0) o EQ545 o TS1292 (790.5) o EQ548 o TS1293 (822.5) o EQ585 o TS1294 (856.1) o EQ745 o TS1295 (1072.5) o DDC48 o UDC14 o
[ EQ38 ]
C2v ENERGY= 256.0 kJ/mol ( -1459.014037 Hartree) Energy+ZPE= 261.0 kJ/mol ZPE= 0.0201701 CONNECTIONS: o TS859 (305.5) o EQ13 o TS1206 (367.3) o EQ35 o TS1296 (524.6) o EQ59 o TS1297 (779.5) o EQ526 o TS1298 (778.7) o EQ526
[ EQ39 ]
C1 ENERGY= 268.1 kJ/mol ( -1459.009426 Hartree) Energy+ZPE= 272.5 kJ/mol ZPE= 0.0199410 CONNECTIONS: o TS67 (492.6) o EQ0 o TS374 (460.7) o EQ2 o TS375 (388.6) o EQ2 o TS376 (388.4) o EQ2 o TS514 (541.8) o EQ4 o TS583 (778.5) o EQ6 o TS584 (486.0) o EQ6 o TS928 (496.5) o EQ19 o TS936 (310.7) o EQ22 o TS1022 (303.6) o EQ27 o TS1239 (400.0) o EQ37 o TS1240 (390.0) o EQ37 o TS1241 (359.7) o EQ37 o TS1242 (316.6) o EQ37 o TS1243 (316.4) o EQ37 o TS1299 (303.1) o EQ39 o TS1300 (303.2) o EQ40 o TS1301 (354.7) o EQ50 o TS1302 (313.4) o EQ59 o TS1303 (342.5) o EQ72 o TS1304 (365.4) o EQ87 o TS1305 (543.1) o EQ94 o TS1306 (470.7) o EQ117 o TS1307 (430.0) o EQ117 o TS1308 (421.9) o EQ124 o TS1309 (425.6) o EQ125 o TS1310 (410.9) o EQ125 o TS1311 (466.7) o EQ156 o TS1312 (467.6) o EQ158 o TS1313 (485.5) o EQ159 o TS1314 (549.5) o EQ167 o TS1315 (752.5) o EQ248 o TS1316 (670.5) o EQ259 o TS1317 (805.4) o EQ275 o TS1318 (736.2) o EQ293 o TS1319 (789.5) o EQ378 o TS1320 (711.6) o EQ378 o TS1321 (826.4) o EQ381 o TS1322 (806.7) o EQ381 o TS1323 (823.1) o EQ402 o TS1324 (759.5) o EQ474 o TS1325 (775.9) o EQ479 o TS1326 (785.8) o EQ495 o TS1327 (785.6) o EQ495 o TS1328 (842.6) o EQ499 o TS1329 (811.6) o EQ628 o TS1330 (829.8) o EQ635 o TS1331 (844.6) o EQ669 o TS1332 (883.6) o EQ772 o TS1333 (911.5) o EQ826 o TS1334 (847.4) o DDC49 o UDC15 o
[ EQ40 ]
C1 ENERGY= 268.3 kJ/mol ( -1459.009372 Hartree) Energy+ZPE= 272.7 kJ/mol ZPE= 0.0199243 CONNECTIONS: o TS585 (807.9) o EQ6 o TS703 (901.7) o EQ12 o TS1244 (853.7) o EQ37 o TS1300 (303.2) o EQ39 o TS1335 (841.0) o EQ40 o TS1336 (854.2) o EQ49 o TS1337 (826.6) o EQ50 o TS1338 (857.7) o EQ125 o TS1339 (805.6) o EQ273 o TS1340 (777.9) o EQ275 o TS1341 (786.1) o EQ293 o TS1342 (799.5) o EQ350 o TS1343 (773.9) o EQ381 o TS1344 (776.1) o EQ481 o TS1345 (825.0) o EQ552 o TS1346 (896.2) o EQ558 o TS1347 (852.5) o EQ566 o TS1348 (811.8) o EQ566 o TS1349 (858.3) o EQ573 o TS1350 (806.1) o EQ627 o TS1351 (806.2) o EQ628 o TS1352 (877.5) o EQ677 o TS1353 (854.1) o EQ679 o TS1354 (833.5) o EQ679 o TS1355 (833.7) o EQ680 o TS1356 (916.2) o EQ683 o TS1357 (855.1) o EQ689 o TS1358 (860.0) o EQ705 o TS1359 (856.6) o EQ747 o TS1360 (975.0) o EQ756 o TS1361 (890.9) o EQ783 o TS1362 (896.1) o EQ806
[ EQ41 ]
C1 ENERGY= 271.0 kJ/mol ( -1459.008326 Hartree) Energy+ZPE= 272.6 kJ/mol ZPE= 0.0188675 CONNECTIONS: o TS285 (571.4) o EQ1 o TS377 (334.1) o EQ2 o TS929 (327.4) o EQ19 o TS930 (316.3) o EQ19 o TS954 (329.8) o EQ23 o TS1245 (271.3) o EQ37 o TS1363 (276.4) o EQ44 o TS1364 (284.7) o EQ52 o TS1365 (322.0) o EQ56 o TS1366 (315.2) o EQ62 o TS1367 (650.5) o EQ249 o TS1368 (650.6) o EQ251 o TS1369 (877.5) o EQ402 o TS1370 (779.4) o EQ447 o TS1371 (780.1) o EQ481 o TS1372 (852.4) o EQ519 o TS1373 (899.2) o EQ535 o TS1374 (805.8) o EQ539 o TS1375 (819.2) o EQ645 o TS1376 (819.4) o EQ646
[ EQ42 ]
C1 ENERGY= 271.1 kJ/mol ( -1459.008278 Hartree) Energy+ZPE= 272.6 kJ/mol ZPE= 0.0188253 CONNECTIONS: o TS378 (354.7) o EQ2 o TS1377 (712.3) o EQ319 o TS1378 (779.5) o EQ447 o TS1379 (780.2) o EQ481 o TS1380 (855.1) o EQ732
[ EQ43 ]
Cs ENERGY= 273.5 kJ/mol ( -1459.007398 Hartree) Energy+ZPE= 275.7 kJ/mol ZPE= 0.0190916 CONNECTIONS: o TS379 (275.2) o EQ2 o TS515 (368.6) o EQ4 o TS516 (347.5) o EQ4 o TS517 (331.0) o EQ4 o TS518 (316.9) o EQ4 o TS704 (934.6) o EQ12 o TS1381 (346.2) o EQ71 o TS1382 (818.9) o EQ268 o TS1383 (812.7) o EQ386 o TS1384 (788.1) o EQ536
[ EQ44 ]
C1 ENERGY= 274.1 kJ/mol ( -1459.007162 Hartree) Energy+ZPE= 276.3 kJ/mol ZPE= 0.0190761 CONNECTIONS: o TS519 (313.5) o EQ4 o TS705 (519.6) o EQ12 o TS1063 (455.5) o EQ30 o TS1090 (355.2) o EQ31 o TS1246 (290.2) o EQ37 o TS1363 (276.4) o EQ41 o TS1385 (613.0) o EQ44 o TS1386 (839.8) o EQ54 o TS1387 (344.5) o EQ58 o TS1388 (383.0) o EQ72 o TS1389 (416.0) o EQ100 o TS1390 (390.3) o EQ110 o TS1391 (863.5) o EQ117 o TS1392 (493.6) o EQ165 o TS1393 (715.2) o EQ275 o TS1394 (715.1) o EQ277 o TS1395 (772.7) o EQ529 o TS1396 (805.2) o EQ548
[ EQ45 ]
C1 ENERGY= 274.1 kJ/mol ( -1459.007154 Hartree) Energy+ZPE= 278.0 kJ/mol ZPE= 0.0197465 CONNECTIONS: o TS380 (768.5) o EQ2 o TS381 (341.1) o EQ2 o TS382 (339.0) o EQ2 o TS706 (536.1) o EQ12 o TS707 (448.5) o EQ12 o TS1091 (530.5) o EQ31 o TS1092 (517.3) o EQ31 o TS1397 (451.4) o EQ45 o TS1398 (429.7) o EQ45 o TS1399 (429.5) o EQ45 o TS1400 (328.5) o EQ67 o TS1401 (363.0) o EQ98 o TS1402 (634.7) o EQ152 o TS1403 (873.0) o EQ160 o TS1404 (763.5) o EQ445 o TS1405 (761.4) o EQ445 o TS1406 (1067.1) o EQ482 o TS1407 (820.9) o EQ526 o TS1408 (862.6) o EQ662 o TS1409 (927.1) o EQ760 o TS1410 (362.9) o DDC50 o TS1411 (361.8) o DDC51 o UDC16 o
[ EQ46 ]
C1 ENERGY= 274.7 kJ/mol ( -1459.006928 Hartree) Energy+ZPE= 277.7 kJ/mol ZPE= 0.0193929 CONNECTIONS: o TS708 (435.7) o EQ12 o TS709 (275.1) o EQ12 o TS1180 (777.2) o EQ34 o TS1181 (276.8) o EQ34 o TS1412 (397.1) o EQ98 o TS1413 (451.7) o EQ116 o TS1414 (452.0) o EQ117 o TS1415 (801.1) o EQ480 o TS1416 (779.8) o EQ544 o TS1417 (802.2) o EQ581 o TS1418 (893.9) o EQ697
[ EQ47 ]
C1 ENERGY= 274.8 kJ/mol ( -1459.006881 Hartree) Energy+ZPE= 277.6 kJ/mol ZPE= 0.0193356 CONNECTIONS:
[ EQ48 ]
Cs ENERGY= 277.5 kJ/mol ( -1459.005848 Hartree) Energy+ZPE= 281.0 kJ/mol ZPE= 0.0195843 CONNECTIONS: o TS383 (306.3) o EQ2 o TS520 (294.3) o EQ4 o TS521 (292.5) o EQ4 o TS522 (292.1) o EQ4 o TS586 (340.0) o EQ6 o TS587 (322.4) o EQ6 o TS1419 (298.7) o EQ61
[ EQ49 ]
C1 ENERGY= 278.1 kJ/mol ( -1459.005632 Hartree) Energy+ZPE= 278.3 kJ/mol ZPE= 0.0183242 CONNECTIONS: o TS68 (737.0) o EQ0 o TS69 (280.6) o EQ0 o TS588 (368.2) o EQ6 o TS991 (291.4) o EQ25 o TS1093 (304.1) o EQ31 o TS1145 (498.4) o EQ33 o TS1336 (854.2) o EQ40 o TS1420 (397.9) o EQ49 o TS1421 (310.3) o EQ67 o TS1422 (546.4) o EQ136 o TS1423 (785.5) o EQ538 o TS1424 (805.9) o EQ602 o TS1425 (838.2) o EQ637 o TS1426 (840.7) o EQ676 o TS1427 (854.3) o EQ718 o TS1428 (890.9) o DDC52 o TS1429 (862.0) o DDC53 o TS1430 (537.2) o DDC54 o UDC17 o
[ EQ50 ]
C1 ENERGY= 278.7 kJ/mol ( -1459.005417 Hartree) Energy+ZPE= 282.6 kJ/mol ZPE= 0.0197458 CONNECTIONS: o TS286 (500.1) o EQ1 o TS523 (859.8) o EQ4 o TS931 (304.6) o EQ19 o TS981 (827.7) o EQ24 o TS982 (361.4) o EQ24 o TS1301 (354.7) o EQ39 o TS1337 (826.6) o EQ40 o TS1431 (588.4) o EQ50 o TS1432 (384.0) o EQ55 o TS1433 (314.9) o EQ62 o TS1434 (821.3) o EQ74 o TS1435 (821.5) o EQ75 o TS1436 (662.9) o EQ199 o TS1437 (728.2) o EQ349 o TS1438 (717.8) o EQ349 o TS1439 (722.0) o EQ385 o TS1440 (721.9) o EQ385 o TS1441 (747.4) o EQ466 o TS1442 (798.6) o EQ503 o TS1443 (861.8) o EQ557 o TS1444 (814.4) o EQ646 o TS1445 (814.2) o EQ646
[ EQ51 ]
C1 ENERGY= 278.8 kJ/mol ( -1459.005364 Hartree) Energy+ZPE= 282.6 kJ/mol ZPE= 0.0197148 CONNECTIONS: o TS524 (317.2) o EQ4 o TS525 (317.1) o EQ4 o TS526 (279.8) o EQ4 o TS955 (327.3) o EQ23 o TS1247 (296.7) o EQ37 o TS1446 (315.0) o EQ62 o TS1447 (454.6) o EQ140 o TS1448 (662.7) o EQ199 o TS1449 (681.0) o EQ335 o TS1450 (935.7) o EQ347 o TS1451 (801.2) o EQ543
[ EQ52 ]
C1 ENERGY= 280.1 kJ/mol ( -1459.004876 Hartree) Energy+ZPE= 281.3 kJ/mol ZPE= 0.0187129 CONNECTIONS: o TS710 (289.8) o EQ12 o TS1209 (729.8) o EQ36 o TS1210 (280.2) o EQ36 o TS1364 (284.7) o EQ41 o TS1452 (334.9) o EQ52 o UDC18 o
[ EQ53 ]
C1 ENERGY= 281.5 kJ/mol ( -1459.004323 Hartree) Energy+ZPE= 283.8 kJ/mol ZPE= 0.0191208 CONNECTIONS: o TS70 (388.9) o EQ0 o TS711 (305.7) o EQ12 o TS712 (304.4) o EQ12 o TS992 (368.1) o EQ25 o TS1094 (942.6) o EQ31 o TS1095 (369.0) o EQ31 o TS1182 (504.4) o EQ34 o TS1248 (390.1) o EQ37 o TS1453 (443.9) o EQ53 o TS1454 (391.8) o EQ53 o TS1455 (339.2) o EQ78 o TS1456 (403.7) o EQ105 o TS1457 (396.7) o EQ110 o TS1458 (526.0) o EQ130 o TS1459 (459.8) o EQ130 o TS1460 (453.8) o EQ130 o TS1461 (438.1) o EQ130 o TS1462 (500.2) o EQ145 o TS1463 (528.3) o EQ146 o TS1464 (528.0) o EQ146 o TS1465 (509.6) o EQ149 o TS1466 (506.8) o EQ149 o TS1467 (548.2) o EQ164 o TS1468 (538.4) o EQ164 o TS1469 (674.4) o EQ215 o TS1470 (774.6) o EQ329 o TS1471 (728.8) o EQ359 o TS1472 (728.6) o EQ359 o TS1473 (811.2) o EQ490 o TS1474 (822.5) o EQ518 o TS1475 (828.4) o EQ535 o TS1476 (832.9) o EQ686 o TS1477 (856.9) o EQ697 o TS1478 (840.5) o EQ697 o TS1479 (882.8) o EQ790 o UDC19 o
[ EQ54 ]
Cs ENERGY= 283.6 kJ/mol ( -1459.003544 Hartree) Energy+ZPE= 288.8 kJ/mol ZPE= 0.0202548 CONNECTIONS: o TS937 (321.4) o EQ22 o TS1023 (332.3) o EQ27 o TS1249 (364.0) o EQ37 o TS1386 (839.8) o EQ44 o TS1480 (318.1) o EQ58 o TS1481 (421.1) o EQ116 o TS1482 (876.3) o EQ120 o TS1483 (458.4) o EQ137 o TS1484 (713.9) o EQ239 o TS1485 (713.8) o EQ239 o TS1486 (729.5) o EQ347 o TS1487 (721.5) o EQ363 o TS1488 (717.0) o EQ363 o TS1489 (833.4) o EQ385 o TS1490 (852.6) o EQ402 o TS1491 (854.8) o EQ440 o TS1492 (799.1) o EQ557 o TS1493 (793.6) o EQ557 o TS1494 (781.6) o EQ557 o TS1495 (854.8) o EQ578 o TS1496 (854.6) o EQ578 o TS1497 (880.2) o EQ705 o UDC20 o
[ EQ55 ]
Cs ENERGY= 283.8 kJ/mol ( -1459.003461 Hartree) Energy+ZPE= 289.0 kJ/mol ZPE= 0.0202269 CONNECTIONS: o TS956 (321.6) o EQ23 o TS1024 (332.6) o EQ27 o TS1432 (384.0) o EQ50 o TS1498 (816.0) o EQ55 o TS1499 (356.8) o EQ72 o TS1500 (384.3) o EQ109 o TS1501 (384.1) o EQ109 o TS1502 (578.7) o EQ173 o TS1503 (733.0) o EQ197 o TS1504 (738.9) o EQ347 o TS1505 (811.2) o EQ440 o TS1506 (814.8) o EQ481 o TS1507 (837.0) o EQ520 o TS1508 (820.2) o EQ605 o TS1509 (804.3) o EQ605 o TS1510 (833.0) o EQ688 o TS1511 (867.2) o EQ707 o TS1512 (876.4) o EQ738 o TS1513 (885.5) o EQ741 o UDC21 o
[ EQ56 ]
Cs ENERGY= 284.7 kJ/mol ( -1459.003116 Hartree) Energy+ZPE= 286.2 kJ/mol ZPE= 0.0188257 CONNECTIONS: o TS1365 (322.0) o EQ41 o TS1514 (292.1) o DDC55 o UDC22 o
[ EQ57 ]
C1 ENERGY= 285.9 kJ/mol ( -1459.002644 Hartree) Energy+ZPE= 286.3 kJ/mol ZPE= 0.0184117 CONNECTIONS: o TS384 (286.1) o EQ2 o TS589 (353.5) o EQ6 o TS860 (403.8) o EQ13 o TS1207 (302.4) o EQ35 o TS1515 (397.5) o EQ61 o TS1516 (823.3) o EQ189 o TS1517 (789.8) o EQ230 o TS1518 (836.6) o EQ504 o TS1519 (834.7) o EQ567
[ EQ58 ]
Cs ENERGY= 287.2 kJ/mol ( -1459.002153 Hartree) Energy+ZPE= 292.0 kJ/mol ZPE= 0.0200743 CONNECTIONS: o TS385 (798.0) o EQ2 o TS386 (447.3) o EQ2 o TS387 (439.1) o EQ2 o TS388 (329.6) o EQ2 o TS902 (569.0) o EQ16 o TS1250 (894.6) o EQ37 o TS1251 (383.8) o EQ37 o TS1252 (348.1) o EQ37 o TS1387 (344.5) o EQ44 o TS1480 (318.1) o EQ54 o TS1520 (485.4) o EQ58 o TS1521 (441.7) o EQ58 o TS1522 (629.2) o EQ70 o TS1523 (410.6) o EQ123 o TS1524 (617.8) o EQ134 o TS1525 (588.9) o EQ134 o TS1526 (501.2) o EQ139 o TS1527 (594.9) o EQ152 o TS1528 (579.6) o EQ157 o TS1529 (483.4) o EQ161 o TS1530 (538.5) o EQ175 o TS1531 (740.4) o EQ292 o TS1532 (721.7) o EQ292 o TS1533 (738.0) o EQ340 o TS1534 (720.2) o EQ403 o TS1535 (837.8) o EQ482 o TS1536 (808.5) o EQ526 o TS1537 (835.7) o EQ576 o TS1538 (815.5) o EQ576 o TS1539 (827.3) o EQ636 o TS1540 (820.6) o EQ665 o TS1541 (837.7) o EQ683 o TS1542 (510.9) o DDC56 o UDC23 o
[ EQ59 ]
C1 ENERGY= 287.5 kJ/mol ( -1459.002034 Hartree) Energy+ZPE= 291.5 kJ/mol ZPE= 0.0197709 CONNECTIONS: o TS71 (369.7) o EQ0 o TS287 (493.2) o EQ1 o TS389 (473.8) o EQ2 o TS527 (493.6) o EQ4 o TS1096 (403.7) o EQ31 o TS1253 (289.1) o EQ37 o TS1296 (524.6) o EQ38 o TS1302 (313.4) o EQ39 o TS1543 (805.3) o EQ59 o TS1544 (394.0) o EQ104 o TS1545 (393.3) o EQ104 o TS1546 (415.8) o EQ106 o TS1547 (415.6) o EQ106 o TS1548 (405.5) o EQ108 o TS1549 (448.4) o EQ125 o TS1550 (548.4) o EQ145 o TS1551 (549.3) o EQ147 o TS1552 (705.7) o EQ285 o TS1553 (671.5) o EQ289 o TS1554 (859.4) o EQ378 o TS1555 (779.2) o EQ378 o TS1556 (774.2) o EQ533 o TS1557 (813.3) o EQ574 o TS1558 (844.4) o EQ674 o TS1559 (841.0) o EQ674 o UDC24 o
[ EQ60 ]
C1 ENERGY= 291.0 kJ/mol ( -1459.000729 Hartree) Energy+ZPE= 290.5 kJ/mol ZPE= 0.0180850 CONNECTIONS: o TS713 (291.0) o EQ12 o TS1560 (404.1) o EQ110 o TS1561 (395.8) o DDC57
[ EQ61 ]
Cs ENERGY= 294.6 kJ/mol ( -1458.999332 Hartree) Energy+ZPE= 297.8 kJ/mol ZPE= 0.0194626 CONNECTIONS: o TS288 (335.2) o EQ1 o TS390 (340.0) o EQ2 o TS528 (355.1) o EQ4 o TS529 (319.3) o EQ4 o TS530 (319.2) o EQ4 o TS531 (306.1) o EQ4 o TS532 (300.2) o EQ4 o TS861 (496.1) o EQ13 o TS1419 (298.7) o EQ48 o TS1515 (397.5) o EQ57 o TS1562 (334.9) o EQ82 o TS1563 (489.7) o EQ163 o TS1564 (620.9) o EQ205 o TS1565 (336.3) o DDC58
[ EQ62 ]
Cs ENERGY= 295.3 kJ/mol ( -1458.999087 Hartree) Energy+ZPE= 298.7 kJ/mol ZPE= 0.0195680 CONNECTIONS: o TS391 (827.1) o EQ2 o TS533 (312.1) o EQ4 o TS666 (407.2) o EQ11 o TS1366 (315.2) o EQ41 o TS1433 (314.9) o EQ50 o TS1446 (315.0) o EQ51 o TS1566 (312.5) o EQ68 o TS1567 (734.9) o EQ199 o TS1568 (669.6) o EQ199 o TS1569 (771.8) o EQ432 o TS1570 (829.6) o EQ610 o TS1571 (904.8) o EQ683 o TS1572 (887.2) o EQ745 o UDC25 o
[ EQ63 ]
C2v ENERGY= 295.3 kJ/mol ( -1458.999060 Hartree) Energy+ZPE= 302.2 kJ/mol ZPE= 0.0208721 CONNECTIONS: o TS1573 (497.7) o EQ139 o TS1574 (513.6) o EQ168 o UDC26 o
[ EQ64 ]
C1 ENERGY= 303.2 kJ/mol ( -1458.996063 Hartree) Energy+ZPE= 305.1 kJ/mol ZPE= 0.0189743 CONNECTIONS: o TS392 (354.4) o EQ2 o TS714 (305.7) o EQ12 o TS1146 (305.3) o EQ33 o TS1211 (305.1) o EQ36 o TS1575 (641.1) o EQ223 o TS1576 (641.0) o EQ223 o TS1577 (641.3) o EQ225 o UDC27 o
[ EQ65 ]
C1 ENERGY= 304.3 kJ/mol ( -1458.995664 Hartree) Energy+ZPE= 305.3 kJ/mol ZPE= 0.0186377 CONNECTIONS: o TS393 (309.2) o EQ2 o TS1033 (321.1) o EQ29 o TS1183 (339.3) o EQ34 o TS1578 (659.5) o EQ271 o TS1579 (803.2) o EQ492 o TS1580 (315.7) o DDC59
[ EQ66 ]
C1 ENERGY= 307.0 kJ/mol ( -1458.994627 Hartree) Energy+ZPE= 306.1 kJ/mol ZPE= 0.0179254 CONNECTIONS: o TS72 (310.1) o EQ0 o TS289 (312.3) o EQ1 o TS394 (330.2) o EQ2 o TS395 (322.3) o EQ2 o TS1064 (337.1) o EQ30
[ EQ67 ]
C1 ENERGY= 309.7 kJ/mol ( -1458.993587 Hartree) Energy+ZPE= 309.5 kJ/mol ZPE= 0.0181887 CONNECTIONS: o TS1400 (328.5) o EQ45 o TS1421 (310.3) o EQ49 o TS1581 (355.7) o EQ78 o TS1582 (352.0) o EQ97 o TS1583 (422.3) o EQ119 o TS1584 (811.2) o EQ637
[ EQ68 ]
C1 ENERGY= 310.3 kJ/mol ( -1458.993381 Hartree) Energy+ZPE= 313.2 kJ/mol ZPE= 0.0193460 CONNECTIONS: o TS534 (366.6) o EQ4 o TS932 (322.1) o EQ19 o TS1254 (311.0) o EQ37 o TS1566 (312.5) o EQ62 o TS1585 (336.3) o EQ68 o TS1586 (368.8) o EQ74 o TS1587 (368.7) o EQ75 o TS1588 (732.9) o EQ349 o TS1589 (724.4) o EQ398 o TS1590 (724.6) o EQ400
[ EQ69 ]
C1 ENERGY= 312.3 kJ/mol ( -1458.992618 Hartree) Energy+ZPE= 311.4 kJ/mol ZPE= 0.0178961 CONNECTIONS: o TS590 (377.0) o EQ6 o TS1591 (773.4) o EQ464 o TS1592 (796.9) o EQ509 o TS1593 (818.8) o EQ652 o TS1594 (851.3) o EQ733 o TS1595 (786.6) o DDC60
[ EQ70 ]
C1 ENERGY= 312.4 kJ/mol ( -1458.992572 Hartree) Energy+ZPE= 311.4 kJ/mol ZPE= 0.0178797 CONNECTIONS: o TS73 (392.4) o EQ0 o TS396 (477.9) o EQ2 o TS628 (313.6) o EQ7 o TS715 (321.1) o EQ12 o TS716 (313.8) o EQ12 o TS1522 (629.2) o EQ58 o TS1596 (478.7) o EQ76 o TS1597 (511.2) o EQ94 o TS1598 (767.5) o EQ101 o TS1599 (509.0) o EQ161 o TS1600 (715.2) o EQ395 o TS1601 (800.5) o EQ510 o TS1602 (806.9) o EQ540 o TS1603 (894.1) o EQ556 o TS1604 (813.3) o EQ617 o TS1605 (837.1) o EQ681 o TS1606 (786.7) o DDC61 o UDC28 o o UDC29 o
[ EQ71 ]
C1 ENERGY= 315.2 kJ/mol ( -1458.991511 Hartree) Energy+ZPE= 314.4 kJ/mol ZPE= 0.0179340 CONNECTIONS: o TS290 (315.8) o EQ1 o TS591 (320.0) o EQ6 o TS1034 (340.7) o EQ29 o TS1381 (346.2) o EQ43 o TS1607 (822.3) o EQ654 o TS1608 (339.5) o DDC62
[ EQ72 ]
C1 ENERGY= 318.1 kJ/mol ( -1458.990405 Hartree) Energy+ZPE= 323.6 kJ/mol ZPE= 0.0203341 CONNECTIONS: o TS397 (935.3) o EQ2 o TS398 (515.7) o EQ2 o TS399 (490.5) o EQ2 o TS400 (489.2) o EQ2 o TS535 (540.8) o EQ4 o TS938 (413.9) o EQ22 o TS1065 (855.7) o EQ30 o TS1303 (342.5) o EQ39 o TS1388 (383.0) o EQ44 o TS1499 (356.8) o EQ55 o TS1609 (581.9) o EQ72 o TS1610 (421.1) o EQ72 o TS1611 (395.9) o EQ72 o TS1612 (388.0) o EQ72 o TS1613 (382.2) o EQ72 o TS1614 (321.6) o EQ72 o TS1615 (485.6) o EQ78 o TS1616 (418.4) o EQ98 o TS1617 (396.8) o EQ104 o TS1618 (462.3) o EQ107 o TS1619 (776.1) o EQ117 o TS1620 (461.8) o EQ120 o TS1621 (460.3) o EQ142 o TS1622 (453.0) o EQ142 o TS1623 (477.9) o EQ161 o TS1624 (536.6) o EQ175 o TS1625 (954.7) o EQ197 o TS1626 (919.8) o EQ197 o TS1627 (735.7) o EQ199 o TS1628 (927.1) o EQ347 o TS1629 (826.4) o EQ347 o TS1630 (807.2) o EQ440 o TS1631 (792.6) o EQ440 o TS1632 (748.5) o EQ440 o TS1633 (738.0) o EQ440 o TS1634 (791.0) o EQ583 o TS1635 (879.9) o EQ635 o TS1636 (879.6) o EQ635 o TS1637 (889.1) o EQ648 o TS1638 (882.0) o EQ649 o TS1639 (881.6) o EQ649 o UDC30 o
[ EQ73 ]
C3v ENERGY= 318.2 kJ/mol ( -1458.990348 Hartree) Energy+ZPE= 320.7 kJ/mol ZPE= 0.0191969 CONNECTIONS: o UDC31 o
[ EQ74 ]
C3v ENERGY= 318.4 kJ/mol ( -1458.990290 Hartree) Energy+ZPE= 320.8 kJ/mol ZPE= 0.0191716 CONNECTIONS: o TS536 (357.8) o EQ4 o TS1434 (821.3) o EQ50 o TS1586 (368.8) o EQ68 o TS1640 (740.9) o EQ363 o TS1641 (740.7) o EQ363 o TS1642 (838.5) o EQ680 o UDC32 o
[ EQ75 ]
C3v ENERGY= 318.5 kJ/mol ( -1458.990221 Hartree) Energy+ZPE= 320.8 kJ/mol ZPE= 0.0191407 CONNECTIONS: o TS537 (358.0) o EQ4 o TS957 (338.2) o EQ23 o TS1435 (821.5) o EQ50 o TS1587 (368.7) o EQ68 o TS1643 (794.4) o EQ75 o TS1644 (887.4) o EQ214 o TS1645 (736.9) o EQ350 o TS1646 (770.0) o EQ528 o TS1647 (838.3) o EQ679 o UDC33 o
[ EQ76 ]
C1 ENERGY= 320.7 kJ/mol ( -1458.989421 Hartree) Energy+ZPE= 322.3 kJ/mol ZPE= 0.0188686 CONNECTIONS: o TS401 (341.3) o EQ2 o TS402 (341.1) o EQ2 o TS717 (479.6) o EQ12 o TS1255 (361.3) o EQ37 o TS1256 (322.0) o EQ37 o TS1596 (478.7) o EQ70 o TS1648 (350.6) o EQ76 o TS1649 (335.7) o EQ84 o TS1650 (497.0) o EQ88 o UDC34 o
[ EQ77 ]
Cs ENERGY= 325.1 kJ/mol ( -1458.987738 Hartree) Energy+ZPE= 327.1 kJ/mol ZPE= 0.0190095 CONNECTIONS: o TS1651 (326.5) o EQ79 o TS1652 (341.7) o EQ81 o UDC35 o
[ EQ78 ]
C1 ENERGY= 325.5 kJ/mol ( -1458.987582 Hartree) Energy+ZPE= 322.9 kJ/mol ZPE= 0.0172486 CONNECTIONS: o TS291 (326.9) o EQ1 o TS718 (348.9) o EQ12 o TS1455 (339.2) o EQ53 o TS1581 (355.7) o EQ67 o TS1615 (485.6) o EQ72 o TS1653 (475.8) o EQ130 o TS1654 (505.9) o EQ148 o TS1655 (597.9) o EQ173 o TS1656 (714.2) o EQ403
[ EQ79 ]
C1 ENERGY= 326.2 kJ/mol ( -1458.987316 Hartree) Energy+ZPE= 328.1 kJ/mol ZPE= 0.0189877 CONNECTIONS: o TS993 (478.9) o EQ25 o TS1257 (326.7) o EQ37 o TS1651 (326.5) o EQ77 o TS1657 (645.3) o EQ79 o TS1658 (365.2) o EQ87 o TS1659 (519.9) o EQ154
[ EQ80 ]
Cs ENERGY= 329.1 kJ/mol ( -1458.986207 Hartree) Energy+ZPE= 329.2 kJ/mol ZPE= 0.0182887 CONNECTIONS: o TS629 (343.2) o EQ7 o TS1097 (349.7) o EQ31 o TS1258 (464.0) o EQ37 o TS1660 (335.6) o EQ83 o TS1661 (366.1) o EQ98 o TS1662 (444.1) o EQ135 o TS1663 (723.5) o EQ362 o TS1664 (723.4) o EQ362 o TS1665 (723.1) o EQ386 o TS1666 (723.2) o EQ387 o TS1667 (713.5) o EQ387 o UDC36 o
[ EQ81 ]
Cs ENERGY= 329.1 kJ/mol ( -1458.986190 Hartree) Energy+ZPE= 333.3 kJ/mol ZPE= 0.0198527 CONNECTIONS: o TS1259 (421.9) o EQ37 o TS1652 (341.7) o EQ77 o TS1668 (332.1) o EQ81 o TS1669 (494.9) o EQ95 o TS1670 (359.4) o EQ96 o UDC37 o
[ EQ82 ]
C1 ENERGY= 329.6 kJ/mol ( -1458.986015 Hartree) Energy+ZPE= 331.1 kJ/mol ZPE= 0.0188113 CONNECTIONS: o TS292 (332.3) o EQ1 o TS403 (330.8) o EQ2 o TS1562 (334.9) o EQ61
[ EQ83 ]
Cs ENERGY= 330.1 kJ/mol ( -1458.985832 Hartree) Energy+ZPE= 328.4 kJ/mol ZPE= 0.0175916 CONNECTIONS: o TS719 (331.5) o EQ12 o TS720 (331.3) o EQ12 o TS1660 (335.6) o EQ80 o TS1671 (714.6) o EQ401
[ EQ84 ]
C1 ENERGY= 330.9 kJ/mol ( -1458.985508 Hartree) Energy+ZPE= 331.6 kJ/mol ZPE= 0.0185402 CONNECTIONS: o TS721 (337.7) o EQ12 o TS994 (338.7) o EQ25 o TS1649 (335.7) o EQ76
[ EQ85 ]
Cs ENERGY= 332.6 kJ/mol ( -1458.984884 Hartree) Energy+ZPE= 331.7 kJ/mol ZPE= 0.0179187 CONNECTIONS: o TS1672 (806.4) o EQ592
[ EQ86 ]
Cs ENERGY= 332.7 kJ/mol ( -1458.984820 Hartree) Energy+ZPE= 331.8 kJ/mol ZPE= 0.0178957 CONNECTIONS: o TS293 (478.9) o EQ1 o TS294 (445.2) o EQ1 o TS722 (344.7) o EQ12 o TS862 (359.6) o EQ13 o TS1035 (365.0) o EQ29 o TS1673 (389.0) o EQ101 o TS1674 (670.7) o EQ190 o TS1675 (376.9) o DDC63 o TS1676 (339.5) o DDC64
[ EQ87 ]
C1 ENERGY= 333.8 kJ/mol ( -1458.984418 Hartree) Energy+ZPE= 336.1 kJ/mol ZPE= 0.0191255 CONNECTIONS: o TS538 (412.0) o EQ4 o TS876 (403.8) o EQ15 o TS958 (411.5) o EQ23 o TS959 (392.2) o EQ23 o TS1098 (412.0) o EQ31 o TS1099 (362.5) o EQ31 o TS1260 (508.9) o EQ37 o TS1261 (363.1) o EQ37 o TS1304 (365.4) o EQ39 o TS1658 (365.2) o EQ79 o TS1677 (356.8) o EQ96 o TS1678 (349.6) o EQ96 o TS1679 (547.2) o EQ101 o TS1680 (410.6) o EQ104 o TS1681 (516.2) o EQ133 o TS1682 (548.3) o EQ178 o TS1683 (877.0) o EQ604 o TS1684 (814.8) o EQ642 o TS1685 (840.5) o EQ666 o TS1686 (937.8) o EQ838 o UDC38 o
[ EQ88 ]
C1 ENERGY= 335.5 kJ/mol ( -1458.983753 Hartree) Energy+ZPE= 335.3 kJ/mol ZPE= 0.0181785 CONNECTIONS: o TS404 (696.1) o EQ2 o TS723 (689.5) o EQ12 o TS724 (346.9) o EQ12 o TS1100 (363.0) o EQ31 o TS1101 (357.5) o EQ31 o TS1262 (540.9) o EQ37 o TS1650 (497.0) o EQ76 o TS1687 (897.1) o EQ88 o TS1688 (670.8) o EQ88 o TS1689 (506.7) o EQ88 o TS1690 (404.5) o EQ88 o TS1691 (600.7) o EQ93 o TS1692 (370.8) o EQ93 o TS1693 (385.9) o EQ100 o TS1694 (386.0) o EQ101 o TS1695 (416.0) o EQ115 o TS1696 (456.5) o EQ118 o TS1697 (495.7) o EQ125 o TS1698 (445.6) o EQ133 o TS1699 (465.7) o EQ136 o TS1700 (504.4) o EQ149 o TS1701 (553.5) o EQ160 o TS1702 (493.3) o EQ162 o TS1703 (536.0) o EQ169 o TS1704 (597.5) o EQ172 o TS1705 (579.0) o EQ174 o TS1706 (580.7) o EQ180 o TS1707 (767.4) o EQ189 o TS1708 (733.8) o EQ189 o TS1709 (651.0) o EQ190 o TS1710 (650.9) o EQ190 o TS1711 (656.1) o EQ207 o TS1712 (646.4) o EQ208 o TS1713 (684.9) o EQ244 o TS1714 (648.4) o EQ253 o TS1715 (648.2) o EQ253 o TS1716 (930.0) o EQ310 o TS1717 (689.1) o EQ339 o TS1718 (778.5) o EQ525 o TS1719 (783.2) o EQ531 o TS1720 (819.9) o EQ539 o TS1721 (819.8) o EQ539 o TS1722 (781.8) o EQ550 o TS1723 (790.0) o EQ552 o TS1724 (789.8) o EQ552 o TS1725 (803.0) o EQ556 o TS1726 (852.0) o EQ587 o TS1727 (812.8) o EQ618 o TS1728 (812.6) o EQ618 o TS1729 (816.0) o EQ650 o TS1730 (816.9) o EQ651 o TS1731 (881.8) o EQ667 o TS1732 (850.8) o EQ706 o TS1733 (942.8) o EQ712 o TS1734 (846.8) o EQ725 o TS1735 (884.7) o EQ749 o TS1736 (989.6) o EQ766 o TS1737 (879.0) o EQ779 o TS1738 (901.5) o EQ803 o TS1739 (497.0) o DDC65 o TS1740 (442.0) o DDC66 o TS1741 (403.1) o DDC67 o TS1742 (361.9) o DDC68
[ EQ89 ]
Cs ENERGY= 336.0 kJ/mol ( -1458.983582 Hartree) Energy+ZPE= 338.4 kJ/mol ZPE= 0.0191775 CONNECTIONS: o TS539 (336.0) o EQ4 o TS1743 (395.2) o EQ104 o TS1744 (818.9) o EQ647 o TS1745 (818.7) o EQ647
[ EQ90 ]
Cs ENERGY= 336.6 kJ/mol ( -1458.983360 Hartree) Energy+ZPE= 336.5 kJ/mol ZPE= 0.0182357 CONNECTIONS: o TS725 (338.7) o EQ12 o TS995 (339.8) o EQ25 o TS1746 (503.9) o EQ130 o TS1747 (726.9) o EQ396 o TS1748 (813.5) o EQ623 o TS1749 (836.0) o EQ694 o UDC39 o
[ EQ91 ]
C1 ENERGY= 336.8 kJ/mol ( -1458.983264 Hartree) Energy+ZPE= 339.0 kJ/mol ZPE= 0.0190851 CONNECTIONS: o TS405 (349.9) o EQ2 o TS726 (340.5) o EQ12 o TS727 (340.5) o EQ12 o TS1184 (337.5) o EQ34 o TS1750 (395.7) o EQ91
[ EQ92 ]
Cs ENERGY= 342.6 kJ/mol ( -1458.981051 Hartree) Energy+ZPE= 344.2 kJ/mol ZPE= 0.0188693 CONNECTIONS: o TS1751 (366.4) o EQ92 o TS1752 (506.1) o EQ151 o TS1753 (831.9) o EQ569 o TS1754 (822.0) o EQ599 o TS1755 (855.4) o EQ658 o TS1756 (838.7) o EQ658 o TS1757 (897.2) o EQ734 o TS1758 (879.0) o EQ734 o UDC40 o
[ EQ93 ]
Cs ENERGY= 342.8 kJ/mol ( -1458.981001 Hartree) Energy+ZPE= 344.3 kJ/mol ZPE= 0.0188464 CONNECTIONS: o TS728 (370.6) o EQ12 o TS729 (363.2) o EQ12 o TS877 (515.7) o EQ15 o TS1691 (600.7) o EQ88 o TS1692 (370.8) o EQ88 o TS1759 (483.1) o EQ117 o TS1760 (416.2) o EQ127 o TS1761 (429.4) o EQ133 o TS1762 (605.2) o EQ145 o TS1763 (475.7) o EQ146 o TS1764 (572.6) o EQ170 o TS1765 (669.8) o EQ291 o TS1766 (669.7) o EQ291 o TS1767 (834.1) o EQ312 o TS1768 (737.8) o EQ374 o TS1769 (798.5) o EQ480 o TS1770 (794.0) o EQ480 o TS1771 (793.9) o EQ480 o TS1772 (944.8) o EQ658 o TS1773 (838.8) o EQ658 o TS1774 (865.4) o EQ702
[ EQ94 ]
Cs ENERGY= 346.7 kJ/mol ( -1458.979482 Hartree) Energy+ZPE= 350.7 kJ/mol ZPE= 0.0197777 CONNECTIONS: o TS540 (432.3) o EQ4 o TS878 (527.1) o EQ15 o TS1263 (472.9) o EQ37 o TS1305 (543.1) o EQ39 o TS1597 (511.2) o EQ70 o TS1775 (611.9) o EQ94 o TS1776 (570.9) o EQ94 o TS1777 (504.9) o EQ94 o TS1778 (466.2) o EQ94 o TS1779 (409.6) o EQ98 o TS1780 (584.5) o EQ126 o TS1781 (432.8) o EQ130 o TS1782 (518.9) o EQ145 o TS1783 (498.0) o EQ147 o TS1784 (464.2) o EQ148 o TS1785 (505.1) o EQ150 o TS1786 (503.4) o EQ150 o TS1787 (544.9) o EQ153 o TS1788 (475.5) o EQ158 o TS1789 (564.1) o EQ181 o TS1790 (570.7) o EQ182 o TS1791 (696.1) o EQ301 o TS1792 (745.9) o EQ377 o TS1793 (743.5) o EQ377 o TS1794 (871.3) o EQ623 o TS1795 (886.1) o EQ648 o TS1796 (424.6) o DDC69 o UDC41 o
[ EQ95 ]
C1 ENERGY= 347.6 kJ/mol ( -1458.979171 Hartree) Energy+ZPE= 349.7 kJ/mol ZPE= 0.0190434 CONNECTIONS: o TS730 (351.0) o EQ12 o TS1669 (494.9) o EQ81 o TS1797 (354.4) o EQ97
[ EQ96 ]
C1 ENERGY= 349.5 kJ/mol ( -1458.978421 Hartree) Energy+ZPE= 352.3 kJ/mol ZPE= 0.0193202 CONNECTIONS: o TS939 (401.2) o EQ22 o TS1670 (359.4) o EQ81 o TS1677 (356.8) o EQ87 o TS1678 (349.6) o EQ87 o TS1798 (548.9) o EQ96 o TS1799 (390.2) o EQ104 o TS1800 (366.8) o EQ104 o TS1801 (538.3) o EQ162 o TS1802 (846.3) o EQ566
[ EQ97 ]
C1 ENERGY= 351.5 kJ/mol ( -1458.977665 Hartree) Energy+ZPE= 351.8 kJ/mol ZPE= 0.0183570 CONNECTIONS: o TS1102 (413.5) o EQ31 o TS1264 (359.3) o EQ37 o TS1582 (352.0) o EQ67 o TS1797 (354.4) o EQ95 o TS1803 (882.3) o EQ520
[ EQ98 ]
C1 ENERGY= 353.5 kJ/mol ( -1458.976908 Hartree) Energy+ZPE= 357.4 kJ/mol ZPE= 0.0197484 CONNECTIONS: o TS74 (746.8) o EQ0 o TS731 (442.6) o EQ12 o TS1025 (372.9) o EQ27 o TS1401 (363.0) o EQ45 o TS1412 (397.1) o EQ46 o TS1616 (418.4) o EQ72 o TS1661 (366.1) o EQ80 o TS1779 (409.6) o EQ94 o TS1804 (485.9) o EQ116 o TS1805 (446.0) o EQ116 o TS1806 (447.6) o EQ125 o TS1807 (447.5) o EQ125 o TS1808 (875.3) o EQ658 o TS1809 (875.0) o EQ750 o UDC42 o
[ EQ99 ]
C1 ENERGY= 353.6 kJ/mol ( -1458.976857 Hartree) Energy+ZPE= 357.5 kJ/mol ZPE= 0.0197354 CONNECTIONS: o TS1810 (490.6) o EQ133 o TS1811 (810.5) o EQ578 o UDC43 o
[ EQ100 ]
Cs ENERGY= 354.1 kJ/mol ( -1458.976691 Hartree) Energy+ZPE= 353.7 kJ/mol ZPE= 0.0180870 CONNECTIONS: o TS732 (378.7) o EQ12 o TS1389 (416.0) o EQ44 o TS1693 (385.9) o EQ88 o TS1812 (395.9) o EQ114 o TS1813 (446.2) o EQ141 o TS1814 (989.2) o EQ580 o TS1815 (978.1) o EQ658 o TS1816 (833.3) o EQ660 o TS1817 (862.6) o EQ693 o TS1818 (838.3) o EQ699 o TS1819 (851.1) o EQ740 o TS1820 (878.7) o DDC70 o TS1821 (406.4) o DDC71 o UDC44 o
[ EQ101 ]
C1 ENERGY= 354.3 kJ/mol ( -1458.976589 Hartree) Energy+ZPE= 353.7 kJ/mol ZPE= 0.0180304 CONNECTIONS: o TS733 (378.5) o EQ12 o TS960 (828.5) o EQ23 o TS1598 (767.5) o EQ70 o TS1673 (389.0) o EQ86 o TS1679 (547.2) o EQ87 o TS1694 (386.0) o EQ88 o TS1822 (468.7) o EQ133 o TS1823 (469.6) o EQ153 o TS1824 (994.0) o EQ174 o TS1825 (551.7) o EQ174 o TS1826 (546.2) o EQ179 o TS1827 (575.1) o EQ180 o TS1828 (864.7) o EQ449 o TS1829 (796.9) o EQ524 o TS1830 (889.3) o EQ606 o TS1831 (828.8) o EQ607 o TS1832 (834.2) o EQ631 o TS1833 (838.5) o EQ700 o TS1834 (1037.9) o EQ881 o TS1835 (400.5) o DDC72 o TS1836 (379.8) o DDC73 o UDC45 o
[ EQ102 ]
C1 ENERGY= 355.6 kJ/mol ( -1458.976120 Hartree) Energy+ZPE= 350.7 kJ/mol ZPE= 0.0163854 CONNECTIONS: o TS1837 (356.3) o DDC74 o TS1838 (356.1) o DDC75 o TS1839 (356.1) o DDC76 o UDC46 o
[ EQ103 ]
C1 ENERGY= 361.7 kJ/mol ( -1458.973799 Hartree) Energy+ZPE= 362.7 kJ/mol ZPE= 0.0186258 CONNECTIONS: o TS1066 (363.7) o EQ30 o TS1103 (361.7) o EQ31 o TS1840 (383.0) o EQ108
[ EQ104 ]
C1 ENERGY= 363.8 kJ/mol ( -1458.972990 Hartree) Energy+ZPE= 366.5 kJ/mol ZPE= 0.0192755 CONNECTIONS: o TS1544 (394.0) o EQ59 o TS1545 (393.3) o EQ59 o TS1617 (396.8) o EQ72 o TS1680 (410.6) o EQ87 o TS1743 (395.2) o EQ89 o TS1799 (390.2) o EQ96 o TS1800 (366.8) o EQ96 o TS1841 (902.0) o EQ708 o TS1842 (910.3) o EQ713 o TS1843 (616.7) o DDC77 o UDC47 o
[ EQ105 ]
C1 ENERGY= 364.4 kJ/mol ( -1458.972764 Hartree) Energy+ZPE= 365.3 kJ/mol ZPE= 0.0186164 CONNECTIONS: o TS295 (414.8) o EQ1 o TS1147 (387.3) o EQ33 o TS1148 (365.1) o EQ33 o TS1456 (403.7) o EQ53 o TS1844 (426.0) o EQ132 o TS1845 (520.9) o EQ146 o TS1846 (517.5) o EQ146 o TS1847 (410.6) o DDC78 o TS1848 (408.7) o DDC79 o TS1849 (408.7) o DDC80 o UDC48 o
[ EQ106 ]
C1 ENERGY= 364.6 kJ/mol ( -1458.972663 Hartree) Energy+ZPE= 364.2 kJ/mol ZPE= 0.0181101 CONNECTIONS: o TS75 (374.8) o EQ0 o TS406 (374.2) o EQ2 o TS407 (368.9) o EQ2 o TS1067 (376.5) o EQ30 o TS1104 (383.4) o EQ31 o TS1105 (380.4) o EQ31 o TS1546 (415.8) o EQ59 o TS1547 (415.6) o EQ59 o TS1850 (672.3) o EQ229 o TS1851 (672.1) o EQ229 o TS1852 (667.2) o EQ229 o TS1853 (667.0) o EQ229 o TS1854 (689.0) o EQ309 o TS1855 (680.5) o EQ314
[ EQ107 ]
Cs ENERGY= 380.7 kJ/mol ( -1458.966530 Hartree) Energy+ZPE= 385.1 kJ/mol ZPE= 0.0199461 CONNECTIONS: o TS961 (382.2) o EQ23 o TS1618 (462.3) o EQ72 o TS1856 (791.5) o EQ573
[ EQ108 ]
Cs ENERGY= 380.8 kJ/mol ( -1458.966516 Hartree) Energy+ZPE= 381.7 kJ/mol ZPE= 0.0185870 CONNECTIONS: o TS541 (386.3) o EQ4 o TS734 (785.1) o EQ12 o TS1265 (389.0) o EQ37 o TS1548 (405.5) o EQ59 o TS1840 (383.0) o EQ103 o UDC49 o
[ EQ109 ]
Cs ENERGY= 380.9 kJ/mol ( -1458.966469 Hartree) Energy+ZPE= 385.3 kJ/mol ZPE= 0.0199237 CONNECTIONS: o TS903 (437.9) o EQ16 o TS962 (382.3) o EQ23 o TS1500 (384.3) o EQ55 o TS1501 (384.1) o EQ55 o TS1857 (512.3) o EQ161
[ EQ110 ]
Cs ENERGY= 383.6 kJ/mol ( -1458.965445 Hartree) Energy+ZPE= 383.9 kJ/mol ZPE= 0.0183825 CONNECTIONS: o TS296 (477.8) o EQ1 o TS1390 (390.3) o EQ44 o TS1457 (396.7) o EQ53 o TS1560 (404.1) o EQ60 o UDC50 o
[ EQ111 ]
Cs ENERGY= 383.9 kJ/mol ( -1458.965328 Hartree) Energy+ZPE= 386.6 kJ/mol ZPE= 0.0192991 CONNECTIONS: o TS1858 (454.0) o EQ139 o TS1859 (689.8) o EQ286
[ EQ112 ]
C2 ENERGY= 389.0 kJ/mol ( -1458.963399 Hartree) Energy+ZPE= 388.1 kJ/mol ZPE= 0.0179254 CONNECTIONS: o TS735 (410.5) o EQ12 o TS996 (415.4) o EQ25 o TS1149 (528.9) o EQ33 o TS1860 (393.0) o EQ113 o TS1861 (489.6) o EQ117 o TS1862 (470.8) o EQ159 o TS1863 (507.8) o EQ164 o TS1864 (527.6) o EQ167 o TS1865 (533.9) o EQ169 o TS1866 (792.1) o EQ270 o TS1867 (764.1) o EQ394 o TS1868 (764.0) o EQ394 o TS1869 (826.2) o EQ402 o TS1870 (784.5) o EQ493 o TS1871 (848.4) o EQ499 o TS1872 (811.1) o EQ558 o TS1873 (800.0) o EQ564 o TS1874 (818.3) o EQ652 o TS1875 (881.9) o EQ720 o TS1876 (919.1) o EQ750 o TS1877 (925.6) o DDC81
[ EQ113 ]
C2 ENERGY= 391.2 kJ/mol ( -1458.962533 Hartree) Energy+ZPE= 391.9 kJ/mol ZPE= 0.0185229 CONNECTIONS: o TS940 (656.0) o EQ22 o TS1860 (393.0) o EQ112 o TS1878 (467.5) o EQ159 o TS1879 (751.7) o EQ232 o TS1880 (897.7) o EQ643 o TS1881 (867.7) o EQ643 o UDC51 o
[ EQ114 ]
C1 ENERGY= 395.3 kJ/mol ( -1458.960983 Hartree) Energy+ZPE= 395.6 kJ/mol ZPE= 0.0183618 CONNECTIONS: o TS736 (511.8) o EQ12 o TS1812 (395.9) o EQ100 o TS1882 (422.4) o EQ129 o TS1883 (546.0) o EQ172 o TS1884 (590.6) o EQ174 o TS1885 (830.6) o EQ607 o TS1886 (946.2) o EQ734 o TS1887 (946.1) o EQ734 o TS1888 (971.3) o EQ838 o TS1889 (564.6) o DDC82 o TS1890 (416.7) o DDC83 o UDC52 o
[ EQ115 ]
C1 ENERGY= 395.5 kJ/mol ( -1458.960922 Hartree) Energy+ZPE= 395.7 kJ/mol ZPE= 0.0183439 CONNECTIONS: o TS1695 (416.0) o EQ88 o TS1891 (510.2) o EQ131
[ EQ116 ]
C1 ENERGY= 397.2 kJ/mol ( -1458.960246 Hartree) Energy+ZPE= 400.3 kJ/mol ZPE= 0.0194378 CONNECTIONS: o TS1413 (451.7) o EQ46 o TS1481 (421.1) o EQ54 o TS1804 (485.9) o EQ98 o TS1805 (446.0) o EQ98 o TS1892 (858.6) o EQ116 o TS1893 (495.7) o EQ116 o TS1894 (455.6) o EQ116 o TS1895 (404.3) o EQ116 o TS1896 (639.1) o EQ117 o TS1897 (430.5) o EQ124 o TS1898 (441.1) o EQ125 o TS1899 (450.0) o EQ126 o TS1900 (523.9) o EQ160 o TS1901 (692.6) o EQ335 o TS1902 (1101.5) o EQ402 o TS1903 (880.3) o EQ455 o TS1904 (746.1) o EQ456 o TS1905 (843.0) o EQ514 o TS1906 (827.1) o EQ664 o TS1907 (886.4) o EQ672 o TS1908 (855.4) o EQ675 o TS1909 (869.0) o EQ692 o TS1910 (884.9) o EQ723 o TS1911 (943.9) o DDC84 o UDC53 o
[ EQ117 ]
C1 ENERGY= 397.4 kJ/mol ( -1458.960197 Hartree) Energy+ZPE= 400.4 kJ/mol ZPE= 0.0194076 CONNECTIONS: o TS941 (500.0) o EQ22 o TS963 (435.3) o EQ23 o TS1306 (470.7) o EQ39 o TS1307 (430.0) o EQ39 o TS1391 (863.5) o EQ44 o TS1414 (452.0) o EQ46 o TS1619 (776.1) o EQ72 o TS1759 (483.1) o EQ93 o TS1861 (489.6) o EQ112 o TS1896 (639.1) o EQ116 o TS1912 (856.8) o EQ117 o TS1913 (457.6) o EQ117 o TS1914 (404.5) o EQ117 o TS1915 (546.9) o EQ119 o TS1916 (489.4) o EQ119 o TS1917 (489.4) o EQ119 o TS1918 (440.9) o EQ125 o TS1919 (434.3) o EQ133 o TS1920 (457.5) o EQ134 o TS1921 (618.8) o EQ146 o TS1922 (543.6) o EQ177 o TS1923 (579.7) o EQ181 o TS1924 (695.0) o EQ199 o TS1925 (729.7) o EQ351 o TS1926 (855.3) o EQ544 o TS1927 (779.0) o EQ546 o TS1928 (848.1) o EQ664 o TS1929 (827.3) o EQ664 o TS1930 (881.8) o EQ673 o TS1931 (878.0) o EQ673 o TS1932 (869.2) o EQ692 o TS1933 (860.8) o EQ714 o UDC54 o o UDC55 o
[ EQ118 ]
C1 ENERGY= 397.6 kJ/mol ( -1458.960101 Hartree) Energy+ZPE= 399.4 kJ/mol ZPE= 0.0189508 CONNECTIONS: o TS737 (410.4) o EQ12 o TS1696 (456.5) o EQ88 o TS1934 (403.7) o EQ118 o TS1935 (428.2) o EQ119 o TS1936 (446.2) o EQ126 o TS1937 (566.3) o EQ160 o TS1938 (854.4) o EQ732
[ EQ119 ]
C2 ENERGY= 397.9 kJ/mol ( -1458.960011 Hartree) Energy+ZPE= 398.0 kJ/mol ZPE= 0.0182798 CONNECTIONS: o TS76 (973.1) o EQ0 o TS738 (414.4) o EQ12 o TS1583 (422.3) o EQ67 o TS1915 (546.9) o EQ117 o TS1916 (489.4) o EQ117 o TS1917 (489.4) o EQ117 o TS1935 (428.2) o EQ118 o TS1939 (398.5) o EQ119 o TS1940 (561.8) o EQ174 o TS1941 (825.0) o EQ615 o TS1942 (819.9) o EQ638 o TS1943 (819.8) o EQ638 o TS1944 (880.9) o EQ774 o TS1945 (424.6) o DDC85
[ EQ120 ]
Cs ENERGY= 400.5 kJ/mol ( -1458.958994 Hartree) Energy+ZPE= 404.7 kJ/mol ZPE= 0.0198539 CONNECTIONS: o TS1482 (876.3) o EQ54 o TS1620 (461.8) o EQ72 o TS1946 (678.7) o EQ120 o TS1947 (428.7) o EQ120 o TS1948 (865.2) o EQ133 o TS1949 (865.0) o EQ133 o TS1950 (432.8) o EQ137 o TS1951 (530.6) o EQ162 o TS1952 (557.0) o EQ173 o TS1953 (812.5) o EQ440 o TS1954 (924.6) o EQ468 o TS1955 (874.0) o EQ557 o TS1956 (867.6) o EQ675 o TS1957 (843.5) o EQ714 o TS1958 (841.0) o EQ714 o TS1959 (870.6) o EQ738 o TS1960 (934.6) o EQ756 o TS1961 (912.9) o EQ824 o UDC56 o
[ EQ121 ]
C1 ENERGY= 402.3 kJ/mol ( -1458.958327 Hartree) Energy+ZPE= 396.7 kJ/mol ZPE= 0.0161085 CONNECTIONS: o TS1962 (404.9) o DDC86
[ EQ122 ]
C2 ENERGY= 402.6 kJ/mol ( -1458.958219 Hartree) Energy+ZPE= 404.7 kJ/mol ZPE= 0.0190477 CONNECTIONS: o TS408 (431.8) o EQ2 o TS409 (422.2) o EQ2 o TS542 (446.3) o EQ4 o TS543 (446.2) o EQ4 o TS1963 (405.5) o EQ123 o TS1964 (691.0) o EQ286 o TS1965 (698.3) o EQ318 o TS1966 (496.8) o DDC87
[ EQ123 ]
C1 ENERGY= 404.5 kJ/mol ( -1458.957499 Hartree) Energy+ZPE= 407.2 kJ/mol ZPE= 0.0193028 CONNECTIONS: o TS904 (413.7) o EQ16 o TS1523 (410.6) o EQ58 o TS1963 (405.5) o EQ122
[ EQ124 ]
Cs ENERGY= 405.5 kJ/mol ( -1458.957085 Hartree) Energy+ZPE= 410.0 kJ/mol ZPE= 0.0199686 CONNECTIONS: o TS592 (897.9) o EQ6 o TS1308 (421.9) o EQ39 o TS1897 (430.5) o EQ116 o TS1967 (435.7) o EQ134 o TS1968 (433.1) o EQ137 o TS1969 (542.6) o EQ177 o TS1970 (697.3) o EQ358 o TS1971 (831.3) o EQ562 o UDC57 o o UDC58 o
[ EQ125 ]
C1 ENERGY= 406.0 kJ/mol ( -1458.956919 Hartree) Energy+ZPE= 407.8 kJ/mol ZPE= 0.0189377 CONNECTIONS: o TS410 (812.9) o EQ2 o TS1266 (438.2) o EQ37 o TS1309 (425.6) o EQ39 o TS1310 (410.9) o EQ39 o TS1338 (857.7) o EQ40 o TS1549 (448.4) o EQ59 o TS1697 (495.7) o EQ88 o TS1806 (447.6) o EQ98 o TS1807 (447.5) o EQ98 o TS1898 (441.1) o EQ116 o TS1918 (440.9) o EQ117 o TS1972 (1079.2) o EQ125 o TS1973 (418.9) o EQ125 o TS1974 (506.0) o EQ131 o TS1975 (565.1) o EQ133 o TS1976 (457.2) o EQ140 o TS1977 (457.0) o EQ140 o TS1978 (490.2) o EQ162 o TS1979 (490.0) o EQ162 o TS1980 (489.4) o EQ162 o TS1981 (583.9) o EQ172 o TS1982 (578.1) o EQ178 o TS1983 (633.7) o EQ191 o TS1984 (739.4) o EQ287 o TS1985 (792.5) o EQ301 o TS1986 (748.2) o EQ301 o TS1987 (834.5) o EQ531 o TS1988 (798.7) o EQ574 o TS1989 (798.9) o EQ575 o TS1990 (818.8) o EQ578 o TS1991 (791.7) o EQ578 o TS1992 (1064.3) o EQ610 o TS1993 (846.9) o EQ672 o TS1994 (846.8) o EQ673 o TS1995 (824.6) o EQ675 o TS1996 (889.6) o EQ683 o TS1997 (864.9) o EQ714 o TS1998 (523.3) o DDC88 o UDC59 o o UDC60 o
[ EQ126 ]
Cs ENERGY= 406.2 kJ/mol ( -1458.956823 Hartree) Energy+ZPE= 409.1 kJ/mol ZPE= 0.0193542 CONNECTIONS: o TS739 (466.4) o EQ12 o TS1068 (606.5) o EQ30 o TS1106 (537.0) o EQ31 o TS1107 (528.6) o EQ31 o TS1780 (584.5) o EQ94 o TS1899 (450.0) o EQ116 o TS1936 (446.2) o EQ118 o TS1999 (464.4) o EQ136 o TS2000 (587.2) o EQ147 o TS2001 (549.8) o EQ160 o TS2002 (568.2) o DDC89 o UDC61 o
[ EQ127 ]
Cs ENERGY= 411.9 kJ/mol ( -1458.954684 Hartree) Energy+ZPE= 414.8 kJ/mol ZPE= 0.0193610 CONNECTIONS: o TS740 (532.7) o EQ12 o TS1760 (416.2) o EQ93 o TS2003 (541.0) o EQ127 o TS2004 (487.3) o EQ160 o TS2005 (496.7) o EQ164 o TS2006 (795.5) o EQ581 o UDC62 o
[ EQ128 ]
C1 ENERGY= 415.0 kJ/mol ( -1458.953474 Hartree) Energy+ZPE= 412.0 kJ/mol ZPE= 0.0171263 CONNECTIONS: o TS2007 (569.9) o EQ180 o TS2008 (417.0) o DDC90 o TS2009 (415.1) o DDC91
[ EQ129 ]
Cs ENERGY= 416.2 kJ/mol ( -1458.953027 Hartree) Energy+ZPE= 415.8 kJ/mol ZPE= 0.0181212 CONNECTIONS: o TS1882 (422.4) o EQ114 o TS2010 (422.7) o DDC92 o UDC63 o
[ EQ130 ]
Cs ENERGY= 424.9 kJ/mol ( -1458.949723 Hartree) Energy+ZPE= 425.8 kJ/mol ZPE= 0.0185839 CONNECTIONS: o TS667 (473.9) o EQ11 o TS1458 (526.0) o EQ53 o TS1459 (459.8) o EQ53 o TS1460 (453.8) o EQ53 o TS1461 (438.1) o EQ53 o TS1653 (475.8) o EQ78 o TS1746 (503.9) o EQ90 o TS1781 (432.8) o EQ94
[ EQ131 ]
C1 ENERGY= 425.3 kJ/mol ( -1458.949567 Hartree) Energy+ZPE= 427.2 kJ/mol ZPE= 0.0189643 CONNECTIONS: o TS1108 (511.1) o EQ31 o TS1891 (510.2) o EQ115 o TS1974 (506.0) o EQ125 o TS2011 (446.3) o EQ138 o TS2012 (582.5) o EQ145 o TS2013 (590.2) o EQ147 o TS2014 (479.1) o EQ153 o TS2015 (507.5) o EQ158 o TS2016 (836.6) o EQ606 o TS2017 (829.8) o EQ606 o TS2018 (812.2) o EQ634 o TS2019 (827.4) o EQ659 o TS2020 (576.3) o DDC93 o TS2021 (564.1) o DDC94 o TS2022 (467.9) o DDC95 o TS2023 (467.3) o DDC96 o UDC64 o o UDC65 o
[ EQ132 ]
C1 ENERGY= 425.7 kJ/mol ( -1458.949408 Hartree) Energy+ZPE= 425.5 kJ/mol ZPE= 0.0181919 CONNECTIONS: o TS1844 (426.0) o EQ105 o TS2024 (850.1) o EQ431 o TS2025 (834.0) o EQ431 o TS2026 (864.2) o EQ717
[ EQ133 ]
C1 ENERGY= 426.4 kJ/mol ( -1458.949157 Hartree) Energy+ZPE= 427.5 kJ/mol ZPE= 0.0186828 CONNECTIONS: o TS1681 (516.2) o EQ87 o TS1698 (445.6) o EQ88 o TS1761 (429.4) o EQ93 o TS1810 (490.6) o EQ99 o TS1822 (468.7) o EQ101 o TS1919 (434.3) o EQ117 o TS1948 (865.2) o EQ120 o TS1949 (865.0) o EQ120 o TS1975 (565.1) o EQ125 o TS2027 (551.2) o EQ141 o TS2028 (476.6) o EQ158 o TS2029 (549.1) o EQ174 o TS2030 (768.1) o EQ199 o TS2031 (893.0) o EQ552 o TS2032 (899.2) o EQ677 o UDC66 o o UDC67 o
[ EQ134 ]
Cs ENERGY= 427.3 kJ/mol ( -1458.948818 Hartree) Energy+ZPE= 432.3 kJ/mol ZPE= 0.0201764 CONNECTIONS: o TS741 (627.7) o EQ12 o TS1524 (617.8) o EQ58 o TS1525 (588.9) o EQ58 o TS1920 (457.5) o EQ117 o TS1967 (435.7) o EQ124 o TS2033 (702.1) o EQ358 o TS2034 (948.2) o EQ789 o UDC68 o o UDC69 o
[ EQ135 ]
C1 ENERGY= 427.4 kJ/mol ( -1458.948765 Hartree) Energy+ZPE= 426.1 kJ/mol ZPE= 0.0177766 CONNECTIONS: o TS544 (427.4) o EQ4 o TS1662 (444.1) o EQ80
[ EQ136 ]
C1 ENERGY= 428.9 kJ/mol ( -1458.948190 Hartree) Energy+ZPE= 429.8 kJ/mol ZPE= 0.0186135 CONNECTIONS: o TS742 (434.6) o EQ12 o TS1422 (546.4) o EQ49 o TS1699 (465.7) o EQ88 o TS1999 (464.4) o EQ126 o TS2035 (515.1) o EQ136 o TS2036 (930.6) o EQ820 o UDC70 o
[ EQ137 ]
C1 ENERGY= 431.9 kJ/mol ( -1458.947060 Hartree) Energy+ZPE= 434.5 kJ/mol ZPE= 0.0192587 CONNECTIONS: o TS1483 (458.4) o EQ54 o TS1950 (432.8) o EQ120 o TS1968 (433.1) o EQ124 o TS2037 (590.1) o EQ164 o TS2038 (680.3) o EQ334 o UDC71 o
[ EQ138 ]
C1 ENERGY= 437.1 kJ/mol ( -1458.945050 Hartree) Energy+ZPE= 438.0 kJ/mol ZPE= 0.0185981 CONNECTIONS: o TS997 (514.4) o EQ25 o TS1150 (523.8) o EQ33 o TS1151 (466.6) o EQ33 o TS1212 (530.1) o EQ36 o TS2011 (446.3) o EQ131 o TS2039 (468.8) o EQ141 o TS2040 (454.9) o EQ141 o TS2041 (467.5) o EQ144 o TS2042 (537.9) o EQ153 o TS2043 (517.2) o EQ157 o TS2044 (486.1) o EQ159 o TS2045 (890.8) o EQ702 o TS2046 (527.0) o DDC97 o UDC72 o o UDC73 o
[ EQ139 ]
C2v ENERGY= 441.1 kJ/mol ( -1458.943538 Hartree) Energy+ZPE= 443.2 kJ/mol ZPE= 0.0190683 CONNECTIONS: o TS1526 (501.2) o EQ58 o TS1573 (497.7) o EQ63 o TS1858 (454.0) o EQ111 o TS2047 (839.4) o EQ482 o UDC74 o
[ EQ140 ]
Cs ENERGY= 441.3 kJ/mol ( -1458.943476 Hartree) Energy+ZPE= 442.4 kJ/mol ZPE= 0.0186829 CONNECTIONS: o TS1036 (572.4) o EQ29 o TS1213 (813.3) o EQ36 o TS1447 (454.6) o EQ51 o TS1976 (457.2) o EQ125 o TS1977 (457.0) o EQ125 o TS2048 (571.6) o EQ149 o TS2049 (460.2) o EQ155 o TS2050 (493.2) o EQ158 o TS2051 (524.6) o EQ162 o TS2052 (851.3) o EQ277 o TS2053 (850.6) o EQ438 o UDC75 o o UDC76 o
[ EQ141 ]
C1 ENERGY= 441.9 kJ/mol ( -1458.943244 Hartree) Energy+ZPE= 442.4 kJ/mol ZPE= 0.0184321 CONNECTIONS: o TS879 (479.2) o EQ15 o TS1813 (446.2) o EQ100 o TS2027 (551.2) o EQ133 o TS2039 (468.8) o EQ138 o TS2040 (454.9) o EQ138 o TS2054 (461.0) o DDC98
[ EQ142 ]
C1 ENERGY= 441.9 kJ/mol ( -1458.943225 Hartree) Energy+ZPE= 447.2 kJ/mol ZPE= 0.0202607 CONNECTIONS: o TS905 (713.4) o EQ16 o TS1621 (460.3) o EQ72 o TS1622 (453.0) o EQ72 o TS2055 (738.2) o EQ142 o TS2056 (543.3) o EQ142 o UDC77 o o UDC78 o
[ EQ143 ]
Cs ENERGY= 447.1 kJ/mol ( -1458.941252 Hartree) Energy+ZPE= 449.9 kJ/mol ZPE= 0.0193069 CONNECTIONS: o TS2057 (512.8) o EQ161
[ EQ144 ]
C2 ENERGY= 451.3 kJ/mol ( -1458.939671 Hartree) Energy+ZPE= 452.5 kJ/mol ZPE= 0.0186962 CONNECTIONS: o TS998 (491.3) o EQ25 o TS1267 (513.6) o EQ37 o TS2041 (467.5) o EQ138 o TS2058 (451.7) o EQ144 o TS2059 (463.0) o EQ151 o TS2060 (880.3) o EQ702 o TS2061 (494.0) o DDC99 o TS2062 (493.9) o DDC100 o UDC79 o
[ EQ145 ]
C1 ENERGY= 451.8 kJ/mol ( -1458.939487 Hartree) Energy+ZPE= 453.0 kJ/mol ZPE= 0.0187043 CONNECTIONS: o TS743 (520.0) o EQ12 o TS1069 (515.9) o EQ30 o TS1462 (500.2) o EQ53 o TS1550 (548.4) o EQ59 o TS1762 (605.2) o EQ93 o TS1782 (518.9) o EQ94 o TS2012 (582.5) o EQ131 o TS2063 (583.8) o EQ147 o TS2064 (529.1) o EQ147 o TS2065 (503.0) o EQ147 o TS2066 (489.6) o EQ154 o UDC80 o
[ EQ146 ]
C1 ENERGY= 452.0 kJ/mol ( -1458.939375 Hartree) Energy+ZPE= 453.5 kJ/mol ZPE= 0.0188468 CONNECTIONS: o TS1463 (528.3) o EQ53 o TS1464 (528.0) o EQ53 o TS1763 (475.7) o EQ93 o TS1845 (520.9) o EQ105 o TS1846 (517.5) o EQ105 o TS1921 (618.8) o EQ117 o TS2067 (625.4) o EQ146 o TS2068 (560.6) o EQ146 o TS2069 (467.2) o EQ159 o TS2070 (613.7) o EQ164 o TS2071 (606.8) o EQ164 o TS2072 (617.0) o EQ174 o TS2073 (583.7) o EQ187 o TS2074 (637.3) o EQ188 o TS2075 (593.2) o EQ188 o TS2076 (935.9) o EQ455 o TS2077 (858.4) o EQ489 o TS2078 (861.0) o EQ686 o TS2079 (870.9) o EQ697 o TS2080 (862.2) o EQ697 o TS2081 (865.0) o EQ717 o TS2082 (977.4) o EQ720 o TS2083 (637.2) o DDC101 o TS2084 (637.2) o DDC102 o TS2085 (633.1) o DDC103 o UDC81 o o UDC82 o
[ EQ147 ]
C1 ENERGY= 453.7 kJ/mol ( -1458.938728 Hartree) Energy+ZPE= 454.7 kJ/mol ZPE= 0.0186507 CONNECTIONS: o TS77 (526.1) o EQ0 o TS744 (489.7) o EQ12 o TS1551 (549.3) o EQ59 o TS1783 (498.0) o EQ94 o TS2000 (587.2) o EQ126 o TS2013 (590.2) o EQ131 o TS2063 (583.8) o EQ145 o TS2064 (529.1) o EQ145 o TS2065 (503.0) o EQ145 o TS2086 (851.2) o EQ620 o TS2087 (894.9) o EQ698 o UDC83 o
[ EQ148 ]
C1 ENERGY= 453.8 kJ/mol ( -1458.938689 Hartree) Energy+ZPE= 452.3 kJ/mol ZPE= 0.0176746 CONNECTIONS: o TS411 (454.6) o EQ2 o TS1654 (505.9) o EQ78 o TS1784 (464.2) o EQ94 o TS2088 (978.3) o DDC104 o UDC84 o
[ EQ149 ]
C1 ENERGY= 455.7 kJ/mol ( -1458.937976 Hartree) Energy+ZPE= 456.6 kJ/mol ZPE= 0.0185964 CONNECTIONS: o TS1037 (527.5) o EQ29 o TS1038 (527.5) o EQ29 o TS1268 (543.0) o EQ37 o TS1465 (509.6) o EQ53 o TS1466 (506.8) o EQ53 o TS1700 (504.4) o EQ88 o TS2048 (571.6) o EQ140 o TS2089 (538.4) o EQ171 o TS2090 (534.3) o EQ172 o TS2091 (841.8) o EQ595 o TS2092 (483.1) o DDC105 o UDC85 o o UDC86 o
[ EQ150 ]
Cs ENERGY= 456.8 kJ/mol ( -1458.937564 Hartree) Energy+ZPE= 461.1 kJ/mol ZPE= 0.0199053 CONNECTIONS: o TS906 (537.7) o EQ16 o TS1785 (505.1) o EQ94 o TS1786 (503.4) o EQ94 o TS2093 (607.1) o EQ150 o TS2094 (542.0) o EQ152 o TS2095 (457.1) o EQ152 o TS2096 (537.6) o EQ176 o TS2097 (546.7) o EQ179 o UDC87 o o UDC88 o
[ EQ151 ]
C1 ENERGY= 456.8 kJ/mol ( -1458.937556 Hartree) Energy+ZPE= 457.6 kJ/mol ZPE= 0.0185463 CONNECTIONS: o TS880 (461.1) o EQ15 o TS1152 (487.5) o EQ33 o TS1752 (506.1) o EQ92 o TS2059 (463.0) o EQ144 o TS2098 (504.5) o EQ158 o TS2099 (501.7) o EQ159 o TS2100 (867.1) o EQ489 o TS2101 (870.0) o EQ633 o TS2102 (852.4) o EQ696 o UDC89 o
[ EQ152 ]
Cs ENERGY= 457.1 kJ/mol ( -1458.937449 Hartree) Energy+ZPE= 461.2 kJ/mol ZPE= 0.0198353 CONNECTIONS: o TS1402 (634.7) o EQ45 o TS1527 (594.9) o EQ58 o TS2094 (542.0) o EQ150 o TS2095 (457.1) o EQ150 o UDC90 o
[ EQ153 ]
Cs ENERGY= 457.9 kJ/mol ( -1458.937136 Hartree) Energy+ZPE= 458.4 kJ/mol ZPE= 0.0184541 CONNECTIONS: o TS1787 (544.9) o EQ94 o TS1823 (469.6) o EQ101 o TS2014 (479.1) o EQ131 o TS2042 (537.9) o EQ138 o TS2103 (846.9) o EQ219 o TS2104 (788.9) o EQ394 o TS2105 (788.8) o EQ394 o TS2106 (840.5) o EQ677 o TS2107 (549.0) o DDC106 o TS2108 (513.7) o DDC107 o TS2109 (463.2) o DDC108
[ EQ154 ]
C1 ENERGY= 458.7 kJ/mol ( -1458.936848 Hartree) Energy+ZPE= 457.0 kJ/mol ZPE= 0.0176113 CONNECTIONS: o TS745 (568.7) o EQ12 o TS746 (458.9) o EQ12 o TS1659 (519.9) o EQ79 o TS2066 (489.6) o EQ145
[ EQ155 ]
C1 ENERGY= 459.4 kJ/mol ( -1458.936570 Hartree) Energy+ZPE= 460.1 kJ/mol ZPE= 0.0185353 CONNECTIONS: o TS297 (463.4) o EQ1 o TS1214 (462.8) o EQ36 o TS2049 (460.2) o EQ140
[ EQ156 ]
C1 ENERGY= 460.9 kJ/mol ( -1458.935995 Hartree) Energy+ZPE= 460.2 kJ/mol ZPE= 0.0179762 CONNECTIONS: o TS298 (512.0) o EQ1 o TS412 (512.5) o EQ2 o TS1311 (466.7) o EQ39
[ EQ157 ]
C2v ENERGY= 462.3 kJ/mol ( -1458.935467 Hartree) Energy+ZPE= 466.4 kJ/mol ZPE= 0.0198053 CONNECTIONS: o TS1109 (513.3) o EQ31 o TS1528 (579.6) o EQ58 o TS2043 (517.2) o EQ138 o TS2110 (860.9) o EQ760 o TS2111 (612.5) o DDC109 o UDC91 o o UDC92 o
[ EQ158 ]
Cs ENERGY= 463.2 kJ/mol ( -1458.935135 Hartree) Energy+ZPE= 462.1 kJ/mol ZPE= 0.0178410 CONNECTIONS: o TS1215 (477.2) o EQ36 o TS1312 (467.6) o EQ39 o TS1788 (475.5) o EQ94 o TS2015 (507.5) o EQ131 o TS2028 (476.6) o EQ133 o TS2050 (493.2) o EQ140 o TS2098 (504.5) o EQ151 o TS2112 (859.7) o EQ499 o TS2113 (817.2) o EQ618 o TS2114 (819.7) o EQ657 o TS2115 (882.6) o EQ677
[ EQ159 ]
C1 ENERGY= 465.6 kJ/mol ( -1458.934221 Hartree) Energy+ZPE= 465.7 kJ/mol ZPE= 0.0183055 CONNECTIONS: o TS1313 (485.5) o EQ39 o TS1862 (470.8) o EQ112 o TS1878 (467.5) o EQ113 o TS2044 (486.1) o EQ138 o TS2069 (467.2) o EQ146 o TS2099 (501.7) o EQ151
[ EQ160 ]
Cs ENERGY= 466.1 kJ/mol ( -1458.934034 Hartree) Energy+ZPE= 468.1 kJ/mol ZPE= 0.0190328 CONNECTIONS: o TS1403 (873.0) o EQ45 o TS1701 (553.5) o EQ88 o TS1900 (523.9) o EQ116 o TS1937 (566.3) o EQ118 o TS2001 (549.8) o EQ126 o TS2004 (487.3) o EQ127 o TS2116 (574.5) o EQ160 o TS2117 (523.1) o EQ170 o TS2118 (530.5) o EQ174 o TS2119 (656.0) o EQ191 o TS2120 (788.6) o EQ317 o TS2121 (823.2) o EQ339 o TS2122 (916.9) o EQ362 o TS2123 (749.2) o EQ469 o TS2124 (789.6) o EQ555 o TS2125 (832.0) o EQ688 o TS2126 (845.1) o EQ712 o TS2127 (844.9) o EQ712 o TS2128 (848.7) o EQ730 o TS2129 (963.8) o EQ852 o TS2130 (1058.9) o EQ888 o UDC93 o o UDC94 o
[ EQ161 ]
Cs ENERGY= 469.4 kJ/mol ( -1458.932778 Hartree) Energy+ZPE= 472.6 kJ/mol ZPE= 0.0194733 CONNECTIONS: o TS593 (582.5) o EQ6 o TS1269 (506.7) o EQ37 o TS1270 (489.6) o EQ37 o TS1529 (483.4) o EQ58 o TS1599 (509.0) o EQ70 o TS1623 (477.9) o EQ72 o TS1857 (512.3) o EQ109 o TS2057 (512.8) o EQ143 o UDC95 o o UDC96 o
[ EQ162 ]
C1 ENERGY= 477.2 kJ/mol ( -1458.929795 Hartree) Energy+ZPE= 478.5 kJ/mol ZPE= 0.0187525 CONNECTIONS: o TS1702 (493.3) o EQ88 o TS1801 (538.3) o EQ96 o TS1951 (530.6) o EQ120 o TS1978 (490.2) o EQ125 o TS1979 (490.0) o EQ125 o TS1980 (489.4) o EQ125 o TS2051 (524.6) o EQ140 o TS2131 (544.8) o DDC110 o UDC97 o
[ EQ163 ]
C3 ENERGY= 485.8 kJ/mol ( -1458.926515 Hartree) Energy+ZPE= 485.9 kJ/mol ZPE= 0.0182931 CONNECTIONS: o TS545 (492.6) o EQ4 o TS942 (494.8) o EQ22 o TS1563 (489.7) o EQ61
[ EQ164 ]
C1 ENERGY= 488.0 kJ/mol ( -1458.925681 Hartree) Energy+ZPE= 490.1 kJ/mol ZPE= 0.0190399 CONNECTIONS: o TS1467 (548.2) o EQ53 o TS1468 (538.4) o EQ53 o TS1863 (507.8) o EQ112 o TS2005 (496.7) o EQ127 o TS2037 (590.1) o EQ137 o TS2070 (613.7) o EQ146 o TS2071 (606.8) o EQ146 o TS2132 (884.6) o EQ164 o TS2133 (652.6) o EQ164 o TS2134 (567.0) o EQ172 o TS2135 (568.8) o EQ173 o TS2136 (551.5) o EQ173 o TS2137 (875.3) o EQ468 o TS2138 (852.8) o EQ741 o TS2139 (997.6) o DDC111 o TS2140 (565.4) o DDC112 o UDC98 o
[ EQ165 ]
C1 ENERGY= 488.1 kJ/mol ( -1458.925644 Hartree) Energy+ZPE= 485.7 kJ/mol ZPE= 0.0173568 CONNECTIONS: o TS1110 (495.8) o EQ31 o TS1392 (493.6) o EQ44 o TS2141 (490.6) o DDC113 o TS2142 (489.5) o DDC114
[ EQ166 ]
C1 ENERGY= 509.0 kJ/mol ( -1458.917673 Hartree) Energy+ZPE= 509.9 kJ/mol ZPE= 0.0186117 CONNECTIONS: o TS1111 (509.1) o EQ31
[ EQ167 ]
C1 ENERGY= 512.5 kJ/mol ( -1458.916346 Hartree) Energy+ZPE= 508.4 kJ/mol ZPE= 0.0166948 CONNECTIONS: o TS1153 (512.8) o EQ33 o TS1314 (549.5) o EQ39 o TS1864 (527.6) o EQ112
[ EQ168 ]
Cs ENERGY= 512.7 kJ/mol ( -1458.916277 Hartree) Energy+ZPE= 515.4 kJ/mol ZPE= 0.0192962 CONNECTIONS: o TS1574 (513.6) o EQ63
[ EQ169 ]
C1 ENERGY= 518.1 kJ/mol ( -1458.914233 Hartree) Energy+ZPE= 516.1 kJ/mol ZPE= 0.0174761 CONNECTIONS: o TS1154 (533.2) o EQ33 o TS1703 (536.0) o EQ88 o TS1865 (533.9) o EQ112 o TS2143 (561.3) o EQ174 o TS2144 (565.2) o EQ180 o TS2145 (591.2) o EQ191 o TS2146 (647.1) o EQ194 o TS2147 (773.3) o EQ494 o TS2148 (773.5) o EQ498 o TS2149 (817.2) o EQ587 o TS2150 (821.8) o EQ633 o TS2151 (885.2) o DDC115 o TS2152 (533.2) o DDC116 o TS2153 (533.0) o DDC117 o UDC99 o
[ EQ170 ]
C3v ENERGY= 521.5 kJ/mol ( -1458.912919 Hartree) Energy+ZPE= 520.3 kJ/mol ZPE= 0.0178035 CONNECTIONS: o TS747 (794.5) o EQ12 o TS1764 (572.6) o EQ93 o TS2117 (523.1) o EQ160 o TS2154 (1259.5) o EQ734 o UDC100 o
[ EQ171 ]
C1 ENERGY= 524.4 kJ/mol ( -1458.911818 Hartree) Energy+ZPE= 522.2 kJ/mol ZPE= 0.0174275 CONNECTIONS: o TS2089 (538.4) o EQ149 o TS2155 (657.0) o EQ172 o TS2156 (525.3) o DDC118
[ EQ172 ]
C1 ENERGY= 524.5 kJ/mol ( -1458.911783 Hartree) Energy+ZPE= 522.7 kJ/mol ZPE= 0.0175819 CONNECTIONS: o TS1704 (597.5) o EQ88 o TS1883 (546.0) o EQ114 o TS1981 (583.9) o EQ125 o TS2090 (534.3) o EQ149 o TS2134 (567.0) o EQ164 o TS2155 (657.0) o EQ171 o TS2157 (533.7) o DDC119 o TS2158 (532.9) o DDC120
[ EQ173 ]
C1 ENERGY= 528.9 kJ/mol ( -1458.910105 Hartree) Energy+ZPE= 527.4 kJ/mol ZPE= 0.0176994 CONNECTIONS: o TS1185 (540.7) o EQ34 o TS1186 (539.0) o EQ34 o TS1187 (535.3) o EQ34 o TS1502 (578.7) o EQ55 o TS1655 (597.9) o EQ78 o TS1952 (557.0) o EQ120 o TS2135 (568.8) o EQ164 o TS2136 (551.5) o EQ164 o TS2159 (907.0) o EQ819 o TS2160 (759.6) o DDC121 o TS2161 (676.3) o DDC122 o UDC101 o o UDC102 o
[ EQ174 ]
C1 ENERGY= 529.1 kJ/mol ( -1458.910025 Hartree) Energy+ZPE= 529.9 kJ/mol ZPE= 0.0185786 CONNECTIONS: o TS1705 (579.0) o EQ88 o TS1824 (994.0) o EQ101 o TS1825 (551.7) o EQ101 o TS1884 (590.6) o EQ114 o TS1940 (561.8) o EQ119 o TS2029 (549.1) o EQ133 o TS2072 (617.0) o EQ146 o TS2118 (530.5) o EQ160 o TS2143 (561.3) o EQ169 o TS2162 (623.6) o EQ174 o TS2163 (616.9) o EQ174 o TS2164 (543.7) o EQ174 o TS2165 (632.0) o EQ191 o TS2166 (899.3) o DDC123 o TS2167 (617.2) o DDC124
[ EQ175 ]
C1 ENERGY= 529.6 kJ/mol ( -1458.909854 Hartree) Energy+ZPE= 531.2 kJ/mol ZPE= 0.0188607 CONNECTIONS: o TS907 (572.3) o EQ16 o TS1271 (534.5) o EQ37 o TS1530 (538.5) o EQ58 o TS1624 (536.6) o EQ72 o TS2168 (719.0) o EQ358 o UDC103 o
[ EQ176 ]
C1 ENERGY= 532.2 kJ/mol ( -1458.908863 Hartree) Energy+ZPE= 531.5 kJ/mol ZPE= 0.0180025 CONNECTIONS: o TS908 (532.2) o EQ16 o TS2096 (537.6) o EQ150 o UDC104 o
[ EQ177 ]
Cs ENERGY= 541.9 kJ/mol ( -1458.905168 Hartree) Energy+ZPE= 542.1 kJ/mol ZPE= 0.0183151 CONNECTIONS: o TS943 (544.0) o EQ22 o TS1922 (543.6) o EQ117 o TS1969 (542.6) o EQ124 o UDC105 o
[ EQ178 ]
C1 ENERGY= 546.1 kJ/mol ( -1458.903555 Hartree) Energy+ZPE= 546.5 kJ/mol ZPE= 0.0183934 CONNECTIONS: o TS1682 (548.3) o EQ87 o TS1982 (578.1) o EQ125 o TS2169 (547.7) o EQ179
[ EQ179 ]
Cs ENERGY= 546.2 kJ/mol ( -1458.903530 Hartree) Energy+ZPE= 545.8 kJ/mol ZPE= 0.0180917 CONNECTIONS: o TS1826 (546.2) o EQ101 o TS2097 (546.7) o EQ150 o TS2169 (547.7) o EQ178
[ EQ180 ]
C1 ENERGY= 546.2 kJ/mol ( -1458.903507 Hartree) Energy+ZPE= 544.7 kJ/mol ZPE= 0.0176710 CONNECTIONS: o TS1706 (580.7) o EQ88 o TS1827 (575.1) o EQ101 o TS2007 (569.9) o EQ128 o TS2144 (565.2) o EQ169 o TS2170 (580.5) o DDC125 o TS2171 (572.6) o DDC126
[ EQ181 ]
C1 ENERGY= 563.9 kJ/mol ( -1458.896762 Hartree) Energy+ZPE= 563.3 kJ/mol ZPE= 0.0180321 CONNECTIONS: o TS1272 (592.0) o EQ37 o TS1789 (564.1) o EQ94 o TS1923 (579.7) o EQ117
[ EQ182 ]
C1 ENERGY= 564.1 kJ/mol ( -1458.896712 Hartree) Energy+ZPE= 563.5 kJ/mol ZPE= 0.0180324 CONNECTIONS: o TS1790 (570.7) o EQ94
[ EQ183 ]
C1 ENERGY= 572.9 kJ/mol ( -1458.893336 Hartree) Energy+ZPE= 565.6 kJ/mol ZPE= 0.0154667 CONNECTIONS: o TS299 (573.7) o EQ1 o TS1112 (573.7) o EQ31
[ EQ184 ]
C1 ENERGY= 576.6 kJ/mol ( -1458.891929 Hartree) Energy+ZPE= 567.1 kJ/mol ZPE= 0.0146506 CONNECTIONS: o TS78 (576.8) o EQ0 o TS2172 (580.7) o DDC127 o TS2173 (576.7) o DDC128
[ EQ185 ]
C1 ENERGY= 577.2 kJ/mol ( -1458.891714 Hartree) Energy+ZPE= 575.3 kJ/mol ZPE= 0.0175310 CONNECTIONS: o TS561 (597.5) o EQ5 o TS2174 (595.8) o EQ186
[ EQ186 ]
C1 ENERGY= 577.3 kJ/mol ( -1458.891658 Hartree) Energy+ZPE= 575.3 kJ/mol ZPE= 0.0175027 CONNECTIONS: o TS79 (725.5) o EQ0 o TS80 (683.4) o EQ0 o TS81 (647.3) o EQ0 o TS82 (611.9) o EQ0 o TS83 (604.4) o EQ0 o TS562 (603.8) o EQ5 o TS563 (597.6) o EQ5 o TS944 (764.7) o EQ22 o TS2174 (595.8) o EQ185 o TS2175 (595.9) o EQ186 o TS2176 (654.1) o EQ230 o TS2177 (647.9) o EQ251 o TS2178 (647.8) o EQ251 o TS2179 (687.1) o EQ256 o TS2180 (642.5) o EQ261 o TS2181 (652.5) o EQ272 o TS2182 (735.8) o EQ280 o TS2183 (739.0) o EQ285 o TS2184 (672.3) o EQ289 o TS2185 (672.1) o EQ289 o TS2186 (667.1) o EQ294
[ EQ187 ]
Ci ENERGY= 581.1 kJ/mol ( -1458.890225 Hartree) Energy+ZPE= 580.7 kJ/mol ZPE= 0.0181125 CONNECTIONS: o TS2073 (583.7) o EQ146 o TS2187 (676.7) o EQ187
[ EQ188 ]
C1 ENERGY= 583.8 kJ/mol ( -1458.889182 Hartree) Energy+ZPE= 583.5 kJ/mol ZPE= 0.0181301 CONNECTIONS: o TS2074 (637.3) o EQ146 o TS2075 (593.2) o EQ146 o TS2188 (683.6) o EQ188 o TS2189 (623.2) o DDC129
[ EQ189 ]
Cs ENERGY= 584.6 kJ/mol ( -1458.888894 Hartree) Energy+ZPE= 583.4 kJ/mol ZPE= 0.0178009 CONNECTIONS: o TS748 (842.4) o EQ12 o TS1516 (823.3) o EQ57 o TS1707 (767.4) o EQ88 o TS1708 (733.8) o EQ88 o TS2190 (625.8) o EQ198 o TS2191 (848.0) o EQ455 o TS2192 (782.9) o EQ567 o TS2193 (958.6) o EQ846 o TS2194 (1231.5) o EQ903
[ EQ190 ]
Cs ENERGY= 584.8 kJ/mol ( -1458.888827 Hartree) Energy+ZPE= 583.5 kJ/mol ZPE= 0.0177700 CONNECTIONS: o TS84 (757.6) o EQ0 o TS749 (816.9) o EQ12 o TS1674 (670.7) o EQ86 o TS1709 (651.0) o EQ88 o TS1710 (650.9) o EQ88 o TS2195 (864.4) o EQ190 o TS2196 (626.0) o EQ198 o TS2197 (711.8) o EQ211 o TS2198 (711.9) o EQ212 o TS2199 (643.8) o EQ257 o TS2200 (666.2) o EQ278 o TS2201 (664.4) o EQ299 o TS2202 (712.2) o EQ338 o TS2203 (723.4) o EQ370 o TS2204 (865.9) o EQ513 o TS2205 (865.8) o EQ513 o TS2206 (831.0) o EQ611 o TS2207 (805.6) o EQ611 o TS2208 (899.4) o EQ651 o TS2209 (880.3) o EQ748 o TS2210 (860.9) o EQ751 o TS2211 (665.8) o DDC130
[ EQ191 ]
Cs ENERGY= 588.9 kJ/mol ( -1458.887241 Hartree) Energy+ZPE= 587.3 kJ/mol ZPE= 0.0176439 CONNECTIONS: o TS1983 (633.7) o EQ125 o TS2119 (656.0) o EQ160 o TS2145 (591.2) o EQ169 o TS2165 (632.0) o EQ174
[ EQ192 ]
C1 ENERGY= 589.9 kJ/mol ( -1458.886853 Hartree) Energy+ZPE= 588.5 kJ/mol ZPE= 0.0177187 CONNECTIONS: o TS413 (665.0) o EQ2 o TS414 (664.9) o EQ2 o TS594 (617.0) o EQ6 o TS595 (590.7) o EQ6 o TS596 (590.6) o EQ6 o TS964 (796.0) o EQ23 o TS2212 (698.1) o EQ229 o TS2213 (645.5) o EQ254 o TS2214 (645.3) o EQ254 o TS2215 (702.1) o EQ257 o TS2216 (749.1) o EQ263 o TS2217 (759.7) o EQ270 o TS2218 (715.9) o EQ286 o TS2219 (783.6) o EQ312 o TS2220 (712.4) o EQ362 o TS2221 (713.9) o EQ387 o TS2222 (784.3) o EQ548 o TS2223 (807.5) o EQ586
[ EQ193 ]
C1 ENERGY= 590.1 kJ/mol ( -1458.886801 Hartree) Energy+ZPE= 588.6 kJ/mol ZPE= 0.0176951 CONNECTIONS: o TS85 (686.2) o EQ0 o TS86 (686.1) o EQ0 o TS415 (713.8) o EQ2 o TS2224 (710.4) o EQ197 o TS2225 (704.8) o EQ197 o TS2226 (689.3) o EQ197 o TS2227 (768.0) o EQ254 o TS2228 (701.8) o EQ257 o TS2229 (712.3) o EQ362 o TS2230 (713.7) o EQ386 o TS2231 (791.7) o EQ506
[ EQ194 ]
Td ENERGY= 590.4 kJ/mol ( -1458.886690 Hartree) Energy+ZPE= 588.6 kJ/mol ZPE= 0.0175670 CONNECTIONS: o TS2146 (647.1) o EQ169 o TS2232 (638.4) o DDC131 o UDC106 o
[ EQ195 ]
Cs ENERGY= 591.3 kJ/mol ( -1458.886352 Hartree) Energy+ZPE= 590.9 kJ/mol ZPE= 0.0180878 CONNECTIONS: o TS630 (608.2) o EQ7 o TS2233 (689.3) o EQ224 o TS2234 (630.6) o EQ225 o TS2235 (950.4) o EQ234 o TS2236 (743.7) o EQ243
[ EQ196 ]
Cs ENERGY= 591.4 kJ/mol ( -1458.886305 Hartree) Energy+ZPE= 590.9 kJ/mol ZPE= 0.0180655 CONNECTIONS: o TS2237 (691.4) o EQ285 o TS2238 (848.8) o EQ429 o TS2239 (989.3) o EQ467 o TS2240 (901.4) o EQ707
[ EQ197 ]
C1 ENERGY= 594.5 kJ/mol ( -1458.885120 Hartree) Energy+ZPE= 596.6 kJ/mol ZPE= 0.0190526 CONNECTIONS: o TS87 (614.8) o EQ0 o TS300 (668.3) o EQ1 o TS416 (693.7) o EQ2 o TS546 (648.5) o EQ4 o TS668 (599.0) o EQ11 o TS1503 (733.0) o EQ55 o TS1625 (954.7) o EQ72 o TS1626 (919.8) o EQ72 o TS2224 (710.4) o EQ193 o TS2225 (704.8) o EQ193 o TS2226 (689.3) o EQ193 o TS2241 (702.4) o EQ197 o TS2242 (658.8) o EQ197 o TS2243 (748.1) o EQ199 o TS2244 (702.5) o EQ199 o TS2245 (695.7) o EQ199 o TS2246 (688.4) o EQ199 o TS2247 (669.6) o EQ199 o TS2248 (605.7) o EQ199 o TS2249 (766.9) o EQ240 o TS2250 (869.3) o EQ293 o TS2251 (723.7) o EQ312 o TS2252 (725.2) o EQ385 o TS2253 (717.0) o EQ412 o TS2254 (734.4) o EQ413 o TS2255 (727.2) o EQ413 o TS2256 (727.1) o EQ413 o TS2257 (790.8) o EQ444 o TS2258 (760.0) o EQ475 o TS2259 (938.7) o EQ623 o TS2260 (815.6) o EQ636 o TS2261 (846.4) o EQ721
[ EQ198 ]
C1 ENERGY= 594.8 kJ/mol ( -1458.885002 Hartree) Energy+ZPE= 594.6 kJ/mol ZPE= 0.0181956 CONNECTIONS: o TS2190 (625.8) o EQ189 o TS2196 (626.0) o EQ190 o TS2262 (621.2) o EQ207 o TS2263 (707.2) o EQ208 o TS2264 (629.5) o EQ221 o TS2265 (866.1) o EQ674 o TS2266 (596.8) o DDC132
[ EQ199 ]
C1 ENERGY= 600.1 kJ/mol ( -1458.882987 Hartree) Energy+ZPE= 602.3 kJ/mol ZPE= 0.0190989 CONNECTIONS: o TS417 (681.2) o EQ2 o TS631 (711.5) o EQ7 o TS965 (653.4) o EQ23 o TS1436 (662.9) o EQ50 o TS1448 (662.7) o EQ51 o TS1567 (734.9) o EQ62 o TS1568 (669.6) o EQ62 o TS1627 (735.7) o EQ72 o TS1924 (695.0) o EQ117 o TS2030 (768.1) o EQ133 o TS2243 (748.1) o EQ197 o TS2244 (702.5) o EQ197 o TS2245 (695.7) o EQ197 o TS2246 (688.4) o EQ197 o TS2247 (669.6) o EQ197 o TS2248 (605.7) o EQ197 o TS2267 (991.6) o EQ199 o TS2268 (705.4) o EQ199 o TS2269 (700.2) o EQ199 o TS2270 (734.2) o EQ219 o TS2271 (664.5) o EQ219 o TS2272 (671.6) o EQ222 o TS2273 (671.8) o EQ224 o TS2274 (959.2) o EQ270 o TS2275 (750.1) o EQ270 o TS2276 (868.5) o EQ293 o TS2277 (827.7) o EQ293 o TS2278 (818.4) o EQ298 o TS2279 (662.5) o EQ303 o TS2280 (677.5) o EQ311 o TS2281 (758.9) o EQ332 o TS2282 (758.7) o EQ332 o TS2283 (679.3) o EQ335 o TS2284 (882.5) o EQ347 o TS2285 (701.8) o EQ369 o TS2286 (701.6) o EQ369 o TS2287 (864.3) o EQ374 o TS2288 (725.7) o EQ411 o TS2289 (863.2) o EQ440 o TS2290 (761.7) o EQ475 o TS2291 (800.6) o EQ549 o TS2292 (850.1) o EQ562 o TS2293 (839.8) o EQ670 o TS2294 (915.8) o EQ827 o TS2295 (991.4) o EQ869
[ EQ200 ]
C1 ENERGY= 603.6 kJ/mol ( -1458.881641 Hartree) Energy+ZPE= 602.8 kJ/mol ZPE= 0.0179465 CONNECTIONS: o TS88 (632.2) o EQ0 o TS632 (610.0) o EQ7 o TS966 (666.6) o EQ23 o TS2296 (639.3) o EQ213 o TS2297 (759.1) o EQ219 o TS2298 (669.1) o EQ219 o TS2299 (634.7) o EQ219 o TS2300 (690.2) o EQ222 o TS2301 (741.5) o EQ224 o TS2302 (690.4) o EQ224 o TS2303 (714.6) o EQ231 o TS2304 (676.2) o EQ232 o TS2305 (652.6) o EQ234 o TS2306 (776.2) o EQ248 o TS2307 (812.2) o EQ310 o TS2308 (789.3) o EQ310 o TS2309 (753.5) o EQ314 o TS2310 (675.8) o EQ333 o TS2311 (724.3) o EQ405 o TS2312 (870.0) o EQ725 o TS2313 (1196.5) o EQ900 o TS2314 (860.1) o DDC133
[ EQ201 ]
C1 ENERGY= 603.8 kJ/mol ( -1458.881576 Hartree) Energy+ZPE= 602.9 kJ/mol ZPE= 0.0179219 CONNECTIONS: o TS633 (610.2) o EQ7 o TS945 (666.4) o EQ22 o TS2315 (638.4) o EQ204 o TS2316 (633.9) o EQ231 o TS2317 (732.6) o EQ391
[ EQ202 ]
C1 ENERGY= 605.0 kJ/mol ( -1458.881108 Hartree) Energy+ZPE= 606.7 kJ/mol ZPE= 0.0189128 CONNECTIONS: o TS301 (608.5) o EQ1 o TS2318 (654.8) o EQ203 o TS2319 (706.3) o EQ244 o TS2320 (677.2) o EQ271 o TS2321 (715.7) o EQ383 o TS2322 (880.0) o EQ480 o TS2323 (942.9) o EQ586 o TS2324 (832.1) o EQ673 o TS2325 (875.4) o EQ686 o TS2326 (842.7) o EQ689 o TS2327 (882.2) o EQ749 o TS2328 (860.2) o EQ761
[ EQ203 ]
C1 ENERGY= 605.2 kJ/mol ( -1458.881058 Hartree) Energy+ZPE= 606.9 kJ/mol ZPE= 0.0188874 CONNECTIONS: o TS302 (608.6) o EQ1 o TS1155 (663.3) o EQ33 o TS1216 (824.8) o EQ36 o TS2318 (654.8) o EQ202 o TS2329 (688.6) o EQ203 o TS2330 (693.1) o EQ208 o TS2331 (710.6) o EQ244 o TS2332 (657.8) o EQ252 o TS2333 (700.1) o EQ268 o TS2334 (677.0) o EQ271 o TS2335 (686.9) o EQ278 o TS2336 (664.2) o EQ299 o TS2337 (662.9) o EQ304 o TS2338 (662.7) o EQ304 o TS2339 (686.5) o EQ328 o TS2340 (717.0) o EQ384 o TS2341 (861.6) o EQ455 o TS2342 (868.1) o EQ500 o TS2343 (842.6) o EQ689 o TS2344 (859.9) o EQ761
[ EQ204 ]
Cs ENERGY= 607.0 kJ/mol ( -1458.880351 Hartree) Energy+ZPE= 606.8 kJ/mol ZPE= 0.0181813 CONNECTIONS: o TS89 (812.4) o EQ0 o TS90 (759.4) o EQ0 o TS91 (666.3) o EQ0 o TS303 (643.6) o EQ1 o TS304 (634.8) o EQ1 o TS305 (634.3) o EQ1 o TS634 (654.6) o EQ7 o TS750 (800.8) o EQ12 o TS999 (677.0) o EQ25 o TS2315 (638.4) o EQ201 o TS2345 (759.1) o EQ204 o TS2346 (697.0) o EQ204 o TS2347 (631.2) o EQ213 o TS2348 (649.0) o EQ226 o TS2349 (680.4) o EQ227 o TS2350 (725.5) o EQ232 o TS2351 (670.5) o EQ232 o TS2352 (754.2) o EQ235 o TS2353 (680.8) o EQ238 o TS2354 (680.7) o EQ240 o TS2355 (658.8) o EQ282 o TS2356 (842.6) o EQ309 o TS2357 (820.0) o EQ475 o TS2358 (974.1) o EQ840 o TS2359 (680.2) o DDC134
[ EQ205 ]
Cs ENERGY= 607.3 kJ/mol ( -1458.880252 Hartree) Energy+ZPE= 608.9 kJ/mol ZPE= 0.0188817 CONNECTIONS: o TS863 (700.8) o EQ13 o TS909 (615.7) o EQ16 o TS910 (613.6) o EQ16 o TS1564 (620.9) o EQ61 o UDC107 o
[ EQ206 ]
C1 ENERGY= 610.7 kJ/mol ( -1458.878964 Hartree) Energy+ZPE= 607.6 kJ/mol ZPE= 0.0170791 CONNECTIONS: o TS2360 (779.9) o EQ312 o TS2361 (679.9) o EQ339 o TS2362 (798.6) o EQ489 o TS2363 (610.8) o DDC135
[ EQ207 ]
C1 ENERGY= 612.1 kJ/mol ( -1458.878421 Hartree) Energy+ZPE= 612.7 kJ/mol ZPE= 0.0184689 CONNECTIONS: o TS92 (639.1) o EQ0 o TS306 (640.2) o EQ1 o TS418 (669.7) o EQ2 o TS1711 (656.1) o EQ88 o TS2262 (621.2) o EQ198 o TS2364 (830.3) o EQ207 o TS2365 (647.7) o EQ215 o TS2366 (660.7) o EQ230 o TS2367 (648.8) o EQ247 o TS2368 (746.1) o EQ266 o TS2369 (746.3) o EQ278 o TS2370 (692.1) o EQ278 o TS2371 (679.7) o EQ280 o TS2372 (772.2) o EQ326 o TS2373 (748.5) o EQ326 o TS2374 (714.0) o EQ339 o TS2375 (843.6) o EQ400 o TS2376 (728.9) o EQ404 o TS2377 (780.7) o EQ432 o TS2378 (758.5) o EQ432 o TS2379 (796.8) o EQ497 o TS2380 (866.7) o EQ504 o TS2381 (797.2) o EQ504 o TS2382 (837.8) o EQ551 o TS2383 (826.5) o EQ551 o TS2384 (859.8) o EQ610 o TS2385 (843.7) o EQ610 o TS2386 (803.3) o EQ611 o TS2387 (808.4) o EQ612 o TS2388 (893.5) o EQ751 o TS2389 (672.0) o DDC136
[ EQ208 ]
C1 ENERGY= 615.2 kJ/mol ( -1458.877229 Hartree) Energy+ZPE= 614.9 kJ/mol ZPE= 0.0181428 CONNECTIONS: o TS93 (696.8) o EQ0 o TS751 (654.7) o EQ12 o TS752 (642.9) o EQ12 o TS881 (812.5) o EQ15 o TS1712 (646.4) o EQ88 o TS2263 (707.2) o EQ198 o TS2330 (693.1) o EQ203 o TS2390 (736.8) o EQ208 o TS2391 (662.2) o EQ215 o TS2392 (732.0) o EQ220 o TS2393 (690.2) o EQ220 o TS2394 (690.0) o EQ221 o TS2395 (848.7) o EQ229 o TS2396 (672.9) o EQ245 o TS2397 (715.9) o EQ251 o TS2398 (689.0) o EQ254 o TS2399 (688.7) o EQ254 o TS2400 (824.2) o EQ256 o TS2401 (675.6) o EQ256 o TS2402 (782.3) o EQ315 o TS2403 (692.1) o EQ321 o TS2404 (692.4) o EQ324 o TS2405 (709.4) o EQ330 o TS2406 (827.5) o EQ342 o TS2407 (679.5) o EQ342 o TS2408 (757.8) o EQ355 o TS2409 (757.7) o EQ355 o TS2410 (756.1) o EQ355 o TS2411 (727.0) o EQ355 o TS2412 (698.8) o EQ359 o TS2413 (748.8) o EQ406 o TS2414 (749.7) o EQ416 o TS2415 (774.1) o EQ538 o TS2416 (794.8) o EQ564 o TS2417 (790.1) o EQ580 o TS2418 (797.5) o EQ598 o TS2419 (886.7) o EQ606 o TS2420 (841.5) o EQ615 o TS2421 (836.4) o EQ619 o TS2422 (831.0) o EQ631 o TS2423 (824.0) o EQ657 o TS2424 (825.3) o EQ676 o TS2425 (1018.3) o EQ877
[ EQ209 ]
C1 ENERGY= 615.3 kJ/mol ( -1458.877182 Hartree) Energy+ZPE= 614.9 kJ/mol ZPE= 0.0181205 CONNECTIONS: o TS2426 (861.2) o EQ215 o TS2427 (827.1) o EQ355 o TS2428 (842.4) o EQ480 o TS2429 (785.6) o EQ490 o TS2430 (841.8) o EQ595 o TS2431 (841.0) o EQ676 o TS2432 (833.1) o EQ684 o TS2433 (835.8) o DDC137
[ EQ210 ]
Cs ENERGY= 615.7 kJ/mol ( -1458.877026 Hartree) Energy+ZPE= 616.1 kJ/mol ZPE= 0.0183941 CONNECTIONS: o TS2434 (622.6) o EQ213 o TS2435 (639.2) o EQ219 o TS2436 (639.5) o EQ242 o TS2437 (706.2) o EQ354
[ EQ211 ]
C1 ENERGY= 619.6 kJ/mol ( -1458.875546 Hartree) Energy+ZPE= 617.6 kJ/mol ZPE= 0.0175075 CONNECTIONS: o TS94 (650.6) o EQ0 o TS95 (619.9) o EQ0 o TS2197 (711.8) o EQ190 o TS2438 (692.7) o EQ256 o TS2439 (663.9) o EQ307 o TS2440 (690.8) o EQ314 o TS2441 (849.6) o EQ404
[ EQ212 ]
C1 ENERGY= 619.8 kJ/mol ( -1458.875496 Hartree) Energy+ZPE= 617.8 kJ/mol ZPE= 0.0175020 CONNECTIONS: o TS96 (696.7) o EQ0 o TS97 (672.9) o EQ0 o TS98 (650.8) o EQ0 o TS99 (620.1) o EQ0 o TS564 (849.6) o EQ5 o TS2198 (711.9) o EQ190 o TS2442 (710.1) o EQ366
[ EQ213 ]
C1 ENERGY= 621.7 kJ/mol ( -1458.874770 Hartree) Energy+ZPE= 622.1 kJ/mol ZPE= 0.0184050 CONNECTIONS: o TS307 (637.4) o EQ1 o TS2296 (639.3) o EQ200 o TS2347 (631.2) o EQ204 o TS2434 (622.6) o EQ210 o TS2443 (686.2) o EQ282 o TS2444 (905.0) o EQ535
[ EQ214 ]
C1 ENERGY= 622.6 kJ/mol ( -1458.874396 Hartree) Energy+ZPE= 621.6 kJ/mol ZPE= 0.0178906 CONNECTIONS: o TS1644 (887.4) o EQ75 o TS2445 (732.9) o EQ214 o TS2446 (843.6) o EQ256 o TS2447 (730.0) o EQ355 o TS2448 (708.9) o EQ355 o TS2449 (826.9) o EQ364 o TS2450 (727.2) o EQ384 o TS2451 (860.4) o EQ547 o TS2452 (852.3) o EQ547 o TS2453 (838.0) o EQ613 o TS2454 (807.4) o EQ613 o TS2455 (860.1) o EQ640 o TS2456 (822.7) o DDC138
[ EQ215 ]
C1 ENERGY= 622.8 kJ/mol ( -1458.874333 Hartree) Energy+ZPE= 621.7 kJ/mol ZPE= 0.0178506 CONNECTIONS: o TS308 (660.5) o EQ1 o TS565 (658.2) o EQ5 o TS597 (830.5) o EQ6 o TS1469 (674.4) o EQ53 o TS2365 (647.7) o EQ207 o TS2391 (662.2) o EQ208 o TS2426 (861.2) o EQ209 o TS2457 (830.7) o EQ215 o TS2458 (695.1) o EQ215 o TS2459 (905.0) o EQ221 o TS2460 (628.1) o EQ221 o TS2461 (666.2) o EQ247 o TS2462 (730.8) o EQ342 o TS2463 (755.3) o EQ348 o TS2464 (729.6) o EQ359 o TS2465 (701.3) o EQ371 o TS2466 (751.6) o EQ377 o TS2467 (743.7) o EQ404 o TS2468 (729.6) o EQ424 o TS2469 (729.8) o EQ428 o TS2470 (814.2) o EQ437 o TS2471 (834.3) o EQ470 o TS2472 (879.6) o EQ493 o TS2473 (795.1) o EQ538 o TS2474 (783.9) o EQ559 o TS2475 (897.8) o EQ569 o TS2476 (824.2) o EQ577 o TS2477 (822.6) o EQ590 o TS2478 (851.1) o EQ595 o TS2479 (843.9) o EQ595 o TS2480 (853.9) o EQ598 o TS2481 (813.2) o EQ626 o TS2482 (873.6) o EQ640 o TS2483 (1280.0) o EQ903
[ EQ216 ]
C1 ENERGY= 624.5 kJ/mol ( -1458.873701 Hartree) Energy+ZPE= 623.2 kJ/mol ZPE= 0.0177505 CONNECTIONS: o TS566 (634.6) o EQ5 o TS2484 (686.3) o EQ217 o TS2485 (711.3) o EQ263 o TS2486 (697.8) o EQ325 o TS2487 (706.8) o EQ342 o TS2488 (647.8) o DDC139 o TS2489 (630.3) o DDC140
[ EQ217 ]
C1 ENERGY= 624.6 kJ/mol ( -1458.873635 Hartree) Energy+ZPE= 623.2 kJ/mol ZPE= 0.0177257 CONNECTIONS: o TS100 (749.5) o EQ0 o TS567 (634.8) o EQ5 o TS753 (725.5) o EQ12 o TS967 (728.0) o EQ23 o TS2484 (686.3) o EQ216 o TS2490 (686.4) o EQ218 o TS2491 (711.4) o EQ263 o TS2492 (724.3) o EQ275 o TS2493 (706.7) o EQ342 o TS2494 (744.6) o EQ356 o TS2495 (740.5) o EQ376 o TS2496 (737.4) o EQ380 o TS2497 (630.5) o DDC141
[ EQ218 ]
C1 ENERGY= 624.9 kJ/mol ( -1458.873552 Hartree) Energy+ZPE= 623.4 kJ/mol ZPE= 0.0176851 CONNECTIONS: o TS2490 (686.4) o EQ217 o TS2498 (698.0) o EQ325
[ EQ219 ]
C1 ENERGY= 625.7 kJ/mol ( -1458.873215 Hartree) Energy+ZPE= 624.8 kJ/mol ZPE= 0.0179026 CONNECTIONS: o TS101 (713.8) o EQ0 o TS102 (677.0) o EQ0 o TS103 (676.5) o EQ0 o TS104 (676.2) o EQ0 o TS105 (670.5) o EQ0 o TS309 (732.8) o EQ1 o TS419 (717.4) o EQ2 o TS946 (676.3) o EQ22 o TS947 (671.0) o EQ22 o TS968 (673.4) o EQ23 o TS969 (669.0) o EQ23 o TS2103 (846.9) o EQ153 o TS2270 (734.2) o EQ199 o TS2271 (664.5) o EQ199 o TS2297 (759.1) o EQ200 o TS2298 (669.1) o EQ200 o TS2299 (634.7) o EQ200 o TS2435 (639.2) o EQ210 o TS2499 (715.6) o EQ219 o TS2500 (696.5) o EQ229 o TS2501 (670.1) o EQ231 o TS2502 (653.7) o EQ231 o TS2503 (672.7) o EQ234 o TS2504 (636.5) o EQ234 o TS2505 (685.9) o EQ266 o TS2506 (833.0) o EQ275 o TS2507 (801.8) o EQ277 o TS2508 (673.3) o EQ311 o TS2509 (820.4) o EQ312 o TS2510 (673.0) o EQ320 o TS2511 (678.5) o EQ332 o TS2512 (741.6) o EQ368 o TS2513 (784.8) o EQ370 o TS2514 (704.3) o EQ376 o TS2515 (708.8) o EQ390 o TS2516 (716.0) o EQ405 o TS2517 (790.4) o EQ497 o TS2518 (819.2) o EQ611 o TS2519 (866.4) o EQ767 o TS2520 (881.4) o EQ792 o TS2521 (847.9) o DDC142 o TS2522 (642.4) o DDC143
[ EQ220 ]
C1 ENERGY= 626.7 kJ/mol ( -1458.872870 Hartree) Energy+ZPE= 624.7 kJ/mol ZPE= 0.0174961 CONNECTIONS: o TS106 (845.6) o EQ0 o TS107 (673.0) o EQ0 o TS2392 (732.0) o EQ208 o TS2393 (690.2) o EQ208 o TS2523 (824.0) o EQ534 o TS2524 (826.7) o EQ613 o TS2525 (833.4) o EQ631
[ EQ221 ]
C1 ENERGY= 626.8 kJ/mol ( -1458.872812 Hartree) Energy+ZPE= 624.7 kJ/mol ZPE= 0.0174613 CONNECTIONS: o TS2264 (629.5) o EQ198 o TS2394 (690.0) o EQ208 o TS2459 (905.0) o EQ215 o TS2460 (628.1) o EQ215 o TS2526 (753.6) o EQ256 o TS2527 (720.1) o EQ264 o TS2528 (679.4) o EQ294 o TS2529 (671.2) o EQ315 o TS2530 (848.9) o EQ729 o TS2531 (666.4) o DDC144
[ EQ222 ]
C1 ENERGY= 628.4 kJ/mol ( -1458.872188 Hartree) Energy+ZPE= 627.9 kJ/mol ZPE= 0.0180514 CONNECTIONS: o TS2272 (671.6) o EQ199 o TS2300 (690.2) o EQ200 o TS2532 (638.1) o EQ223 o TS2533 (638.6) o EQ238 o TS2534 (687.7) o EQ289 o TS2535 (843.5) o EQ374 o TS2536 (793.7) o EQ386
[ EQ223 ]
C1 ENERGY= 628.6 kJ/mol ( -1458.872132 Hartree) Energy+ZPE= 627.3 kJ/mol ZPE= 0.0177513 CONNECTIONS: o TS970 (641.3) o EQ23 o TS1575 (641.1) o EQ64 o TS1576 (641.0) o EQ64 o TS2532 (638.1) o EQ222 o TS2537 (642.7) o EQ259 o TS2538 (680.3) o EQ313 o TS2539 (672.3) o EQ322
[ EQ224 ]
C1 ENERGY= 628.7 kJ/mol ( -1458.872104 Hartree) Energy+ZPE= 628.1 kJ/mol ZPE= 0.0180139 CONNECTIONS: o TS108 (664.7) o EQ0 o TS310 (700.8) o EQ1 o TS1188 (790.9) o EQ34 o TS1189 (788.7) o EQ34 o TS2233 (689.3) o EQ195 o TS2273 (671.8) o EQ199 o TS2301 (741.5) o EQ200 o TS2302 (690.4) o EQ200 o TS2540 (746.8) o EQ224 o TS2541 (638.3) o EQ225 o TS2542 (638.8) o EQ240 o TS2543 (660.8) o EQ246 o TS2544 (774.1) o EQ248 o TS2545 (660.6) o EQ248 o TS2546 (660.5) o EQ248 o TS2547 (746.3) o EQ251 o TS2548 (751.6) o EQ263 o TS2549 (740.8) o EQ263 o TS2550 (671.3) o EQ291 o TS2551 (671.1) o EQ291 o TS2552 (680.4) o EQ298 o TS2553 (711.9) o EQ348 o TS2554 (703.9) o EQ372 o TS2555 (769.5) o EQ378 o TS2556 (812.2) o EQ387 o TS2557 (793.5) o EQ387 o TS2558 (760.8) o EQ473 o TS2559 (792.2) o EQ516 o TS2560 (791.8) o EQ541 o TS2561 (795.5) o EQ589 o TS2562 (834.1) o EQ685
[ EQ225 ]
C1 ENERGY= 628.8 kJ/mol ( -1458.872061 Hartree) Energy+ZPE= 627.3 kJ/mol ZPE= 0.0176987 CONNECTIONS: o TS1577 (641.3) o EQ64 o TS2234 (630.6) o EQ195 o TS2541 (638.3) o EQ224 o TS2563 (642.9) o EQ259 o TS2564 (672.1) o EQ319
[ EQ226 ]
C1 ENERGY= 629.6 kJ/mol ( -1458.871734 Hartree) Energy+ZPE= 626.8 kJ/mol ZPE= 0.0171878 CONNECTIONS: o TS420 (754.9) o EQ2 o TS568 (636.7) o EQ5 o TS598 (905.5) o EQ6 o TS948 (645.2) o EQ22 o TS971 (645.0) o EQ23 o TS1217 (641.7) o EQ36 o TS2348 (649.0) o EQ204 o TS2565 (707.6) o EQ226 o TS2566 (646.1) o EQ226 o TS2567 (662.8) o EQ261 o TS2568 (652.6) o EQ261 o TS2569 (671.2) o EQ263 o TS2570 (657.2) o EQ263 o TS2571 (657.6) o EQ266 o TS2572 (679.0) o EQ272 o TS2573 (682.0) o DDC145
[ EQ227 ]
C1 ENERGY= 629.7 kJ/mol ( -1458.871707 Hartree) Energy+ZPE= 628.0 kJ/mol ZPE= 0.0175925 CONNECTIONS: o TS109 (708.8) o EQ0 o TS635 (634.2) o EQ7 o TS636 (630.4) o EQ7 o TS637 (630.3) o EQ7 o TS1000 (704.7) o EQ25 o TS2349 (680.4) o EQ204 o TS2574 (838.3) o EQ227 o TS2575 (637.2) o EQ227 o TS2576 (678.2) o EQ230 o TS2577 (665.0) o EQ230 o TS2578 (735.8) o EQ336 o TS2579 (779.2) o EQ495
[ EQ228 ]
C1 ENERGY= 629.9 kJ/mol ( -1458.871640 Hartree) Energy+ZPE= 628.1 kJ/mol ZPE= 0.0175652 CONNECTIONS: o TS2580 (988.1) o EQ286
[ EQ229 ]
C1 ENERGY= 632.3 kJ/mol ( -1458.870713 Hartree) Energy+ZPE= 631.1 kJ/mol ZPE= 0.0177831 CONNECTIONS: o TS110 (741.4) o EQ0 o TS111 (734.1) o EQ0 o TS1113 (701.9) o EQ31 o TS1850 (672.3) o EQ106 o TS1851 (672.1) o EQ106 o TS1852 (667.2) o EQ106 o TS1853 (667.0) o EQ106 o TS2212 (698.1) o EQ192 o TS2395 (848.7) o EQ208 o TS2500 (696.5) o EQ219 o TS2581 (778.6) o EQ229 o TS2582 (770.6) o EQ229 o TS2583 (720.9) o EQ247 o TS2584 (691.0) o EQ254 o TS2585 (817.3) o EQ256 o TS2586 (655.8) o EQ263 o TS2587 (681.1) o EQ266 o TS2588 (679.5) o EQ267 o TS2589 (679.1) o EQ267 o TS2590 (687.3) o EQ270 o TS2591 (714.1) o EQ306 o TS2592 (707.2) o EQ311 o TS2593 (728.6) o EQ330 o TS2594 (717.0) o EQ380 o TS2595 (716.4) o EQ396 o TS2596 (715.1) o EQ407 o TS2597 (767.2) o EQ411 o TS2598 (827.8) o EQ434 o TS2599 (748.0) o EQ437 o TS2600 (762.9) o EQ470 o TS2601 (785.3) o EQ473 o TS2602 (781.0) o EQ473 o TS2603 (777.6) o EQ473 o TS2604 (833.1) o EQ653 o TS2605 (886.5) o EQ735 o TS2606 (848.3) o DDC146 o TS2607 (762.9) o DDC147
[ EQ230 ]
C1 ENERGY= 633.5 kJ/mol ( -1458.870261 Hartree) Energy+ZPE= 633.2 kJ/mol ZPE= 0.0181514 CONNECTIONS: o TS112 (656.1) o EQ0 o TS113 (647.9) o EQ0 o TS311 (673.1) o EQ1 o TS1517 (789.8) o EQ57 o TS2176 (654.1) o EQ186 o TS2366 (660.7) o EQ207 o TS2576 (678.2) o EQ227 o TS2577 (665.0) o EQ227 o TS2608 (737.3) o EQ278 o TS2609 (711.6) o EQ301 o TS2610 (677.1) o EQ307 o TS2611 (673.2) o EQ327 o TS2612 (682.1) o EQ335 o TS2613 (699.2) o EQ348 o TS2614 (805.8) o EQ508 o TS2615 (801.8) o EQ508 o TS2616 (803.1) o EQ601 o TS2617 (796.1) o DDC148
[ EQ231 ]
C1 ENERGY= 633.6 kJ/mol ( -1458.870210 Hartree) Energy+ZPE= 632.9 kJ/mol ZPE= 0.0179801 CONNECTIONS: o TS312 (757.5) o EQ1 o TS313 (757.4) o EQ1 o TS1070 (668.8) o EQ30 o TS2303 (714.6) o EQ200 o TS2316 (633.9) o EQ201 o TS2501 (670.1) o EQ219 o TS2502 (653.7) o EQ219 o TS2618 (670.8) o EQ232 o TS2619 (952.7) o EQ234 o TS2620 (765.9) o EQ235
[ EQ232 ]
C1 ENERGY= 634.7 kJ/mol ( -1458.869808 Hartree) Energy+ZPE= 632.6 kJ/mol ZPE= 0.0174490 CONNECTIONS: o TS114 (670.5) o EQ0 o TS115 (670.4) o EQ0 o TS599 (668.6) o EQ6 o TS600 (644.0) o EQ6 o TS1879 (751.7) o EQ113 o TS2304 (676.2) o EQ200 o TS2350 (725.5) o EQ204 o TS2351 (670.5) o EQ204 o TS2618 (670.8) o EQ231 o TS2621 (658.5) o EQ234 o TS2622 (727.8) o EQ289 o TS2623 (671.0) o EQ313 o TS2624 (678.3) o EQ333 o TS2625 (765.7) o EQ512 o TS2626 (885.3) o EQ722 o TS2627 (772.1) o DDC149 o TS2628 (648.7) o DDC150
[ EQ233 ]
C1 ENERGY= 634.7 kJ/mol ( -1458.869807 Hartree) Energy+ZPE= 632.3 kJ/mol ZPE= 0.0173366 CONNECTIONS: o TS116 (636.7) o EQ0
[ EQ234 ]
C1 ENERGY= 634.8 kJ/mol ( -1458.869753 Hartree) Energy+ZPE= 634.1 kJ/mol ZPE= 0.0179774 CONNECTIONS: o TS117 (670.8) o EQ0 o TS1071 (666.3) o EQ30 o TS2235 (950.4) o EQ195 o TS2305 (652.6) o EQ200 o TS2503 (672.7) o EQ219 o TS2504 (636.5) o EQ219 o TS2619 (952.7) o EQ231 o TS2621 (658.5) o EQ232 o TS2629 (764.6) o EQ234 o TS2630 (734.5) o EQ354 o TS2631 (949.2) o EQ378 o TS2632 (764.9) o EQ378 o TS2633 (714.3) o EQ405 o TS2634 (884.5) o EQ539 o TS2635 (855.4) o EQ556
[ EQ235 ]
C1 ENERGY= 634.9 kJ/mol ( -1458.869738 Hartree) Energy+ZPE= 632.6 kJ/mol ZPE= 0.0173988 CONNECTIONS: o TS2352 (754.2) o EQ204 o TS2620 (765.9) o EQ231 o TS2636 (924.0) o EQ593
[ EQ236 ]
C1 ENERGY= 634.9 kJ/mol ( -1458.869732 Hartree) Energy+ZPE= 632.4 kJ/mol ZPE= 0.0173188 CONNECTIONS: o TS118 (637.0) o EQ0 o TS421 (727.6) o EQ2 o TS638 (641.7) o EQ7 o TS639 (641.6) o EQ7 o TS2637 (701.8) o EQ252 o TS2638 (707.1) o EQ342 o TS2639 (781.2) o EQ464
[ EQ237 ]
C1 ENERGY= 635.0 kJ/mol ( -1458.869673 Hartree) Energy+ZPE= 632.4 kJ/mol ZPE= 0.0172850 CONNECTIONS: o TS119 (637.2) o EQ0
[ EQ238 ]
Cs ENERGY= 635.1 kJ/mol ( -1458.869657 Hartree) Energy+ZPE= 634.0 kJ/mol ZPE= 0.0178393 CONNECTIONS: o TS2353 (680.8) o EQ204 o TS2533 (638.6) o EQ222 o TS2640 (648.0) o DDC151
[ EQ239 ]
C2v ENERGY= 635.1 kJ/mol ( -1458.869647 Hartree) Energy+ZPE= 638.2 kJ/mol ZPE= 0.0194376 CONNECTIONS: o TS1484 (713.9) o EQ54 o TS1485 (713.8) o EQ54 o TS2641 (778.4) o EQ239 o TS2642 (740.7) o EQ239 o TS2643 (954.1) o EQ312 o TS2644 (702.4) o EQ347 o TS2645 (732.0) o EQ349 o TS2646 (731.8) o EQ350 o TS2647 (703.9) o EQ363 o TS2648 (705.6) o EQ375 o TS2649 (915.6) o EQ669 o TS2650 (938.0) o EQ841 o TS2651 (1144.9) o EQ882
[ EQ240 ]
C1 ENERGY= 635.2 kJ/mol ( -1458.869610 Hartree) Energy+ZPE= 634.1 kJ/mol ZPE= 0.0178257 CONNECTIONS: o TS2249 (766.9) o EQ197 o TS2354 (680.7) o EQ204 o TS2542 (638.8) o EQ224 o TS2652 (772.1) o EQ395 o TS2653 (693.1) o DDC152
[ EQ241 ]
C1 ENERGY= 637.0 kJ/mol ( -1458.868946 Hartree) Energy+ZPE= 633.7 kJ/mol ZPE= 0.0170051 CONNECTIONS: o TS120 (690.8) o EQ0 o TS2654 (708.1) o EQ311 o TS2655 (771.3) o EQ380
[ EQ242 ]
C1 ENERGY= 637.1 kJ/mol ( -1458.868906 Hartree) Energy+ZPE= 635.1 kJ/mol ZPE= 0.0175064 CONNECTIONS: o TS121 (659.8) o EQ0 o TS754 (643.1) o EQ12 o TS949 (939.7) o EQ22 o TS2436 (639.5) o EQ210 o TS2656 (663.3) o EQ253 o TS2657 (663.1) o EQ253 o TS2658 (832.9) o EQ275 o TS2659 (669.1) o EQ288 o TS2660 (668.9) o EQ288 o TS2661 (701.2) o EQ368 o TS2662 (792.4) o EQ538 o TS2663 (797.5) o EQ567 o TS2664 (979.1) o EQ860
[ EQ243 ]
C1 ENERGY= 637.1 kJ/mol ( -1458.868898 Hartree) Energy+ZPE= 633.8 kJ/mol ZPE= 0.0169858 CONNECTIONS: o TS122 (739.0) o EQ0 o TS123 (670.7) o EQ0 o TS124 (670.5) o EQ0 o TS125 (639.6) o EQ0 o TS126 (639.5) o EQ0 o TS2236 (743.7) o EQ195 o TS2665 (673.8) o EQ261 o TS2666 (658.9) o EQ264 o TS2667 (658.8) o EQ264 o TS2668 (659.5) o EQ272 o TS2669 (659.3) o EQ272 o TS2670 (662.5) o EQ279 o TS2671 (662.4) o EQ279 o TS2672 (838.3) o EQ288
[ EQ244 ]
C1 ENERGY= 637.1 kJ/mol ( -1458.868877 Hartree) Energy+ZPE= 634.1 kJ/mol ZPE= 0.0171100 CONNECTIONS: o TS422 (693.1) o EQ2 o TS640 (638.2) o EQ7 o TS755 (637.3) o EQ12 o TS1713 (684.9) o EQ88 o TS2319 (706.3) o EQ202 o TS2331 (710.6) o EQ203 o TS2673 (678.2) o EQ331
[ EQ245 ]
C1 ENERGY= 637.3 kJ/mol ( -1458.868799 Hartree) Energy+ZPE= 634.2 kJ/mol ZPE= 0.0170591 CONNECTIONS: o TS127 (719.7) o EQ0 o TS423 (759.2) o EQ2 o TS641 (638.3) o EQ7 o TS756 (637.4) o EQ12 o TS1218 (702.0) o EQ36 o TS2396 (672.9) o EQ208 o TS2674 (664.7) o EQ274 o TS2675 (819.5) o EQ580 o TS2676 (819.4) o EQ580
[ EQ246 ]
C2 ENERGY= 637.8 kJ/mol ( -1458.868639 Hartree) Energy+ZPE= 638.5 kJ/mol ZPE= 0.0185378 CONNECTIONS: o TS1156 (728.5) o EQ33 o TS2543 (660.8) o EQ224 o TS2677 (847.6) o EQ551 o TS2678 (839.0) o EQ607 o TS2679 (814.8) o EQ614
[ EQ247 ]
C1 ENERGY= 637.9 kJ/mol ( -1458.868602 Hartree) Energy+ZPE= 636.3 kJ/mol ZPE= 0.0176631 CONNECTIONS: o TS314 (680.0) o EQ1 o TS569 (647.6) o EQ5 o TS570 (647.4) o EQ5 o TS2367 (648.8) o EQ207 o TS2461 (666.2) o EQ215 o TS2583 (720.9) o EQ229 o TS2680 (745.1) o EQ351 o TS2681 (744.9) o EQ351 o TS2682 (740.2) o EQ359 o TS2683 (714.1) o EQ404 o TS2684 (816.4) o EQ522 o TS2685 (786.5) o EQ572 o TS2686 (827.2) o EQ584 o TS2687 (824.0) o EQ600 o TS2688 (851.5) o EQ607 o TS2689 (860.3) o EQ617 o TS2690 (850.8) o EQ617 o TS2691 (883.2) o EQ681 o TS2692 (871.8) o EQ681 o TS2693 (864.1) o EQ764 o TS2694 (646.2) o DDC153
[ EQ248 ]
C1 ENERGY= 637.9 kJ/mol ( -1458.868593 Hartree) Energy+ZPE= 638.6 kJ/mol ZPE= 0.0185246 CONNECTIONS: o TS1157 (728.8) o EQ33 o TS1315 (752.5) o EQ39 o TS2306 (776.2) o EQ200 o TS2544 (774.1) o EQ224 o TS2545 (660.6) o EQ224 o TS2546 (660.5) o EQ224 o TS2695 (656.3) o EQ259 o TS2696 (711.1) o EQ391 o TS2697 (792.9) o EQ402 o TS2698 (792.8) o EQ402 o TS2699 (875.5) o EQ441 o TS2700 (836.4) o EQ447 o TS2701 (869.2) o EQ463 o TS2702 (802.4) o EQ519 o TS2703 (807.2) o EQ619
[ EQ249 ]
C1 ENERGY= 639.5 kJ/mol ( -1458.867992 Hartree) Energy+ZPE= 635.9 kJ/mol ZPE= 0.0168820 CONNECTIONS: o TS1367 (650.5) o EQ41 o TS2704 (927.1) o EQ350 o TS2705 (752.6) o EQ396
[ EQ250 ]
C1 ENERGY= 639.6 kJ/mol ( -1458.867948 Hartree) Energy+ZPE= 640.5 kJ/mol ZPE= 0.0185803 CONNECTIONS: o TS424 (715.9) o EQ2 o TS2706 (651.6) o EQ257 o TS2707 (710.9) o EQ287 o TS2708 (708.1) o EQ393
[ EQ251 ]
C1 ENERGY= 639.6 kJ/mol ( -1458.867938 Hartree) Energy+ZPE= 635.9 kJ/mol ZPE= 0.0168575 CONNECTIONS: o TS1368 (650.6) o EQ41 o TS2177 (647.9) o EQ186 o TS2178 (647.8) o EQ186 o TS2397 (715.9) o EQ208 o TS2547 (746.3) o EQ224 o TS2709 (661.3) o EQ261 o TS2710 (656.9) o EQ263 o TS2711 (665.2) o EQ272 o TS2712 (660.9) o EQ279 o TS2713 (812.5) o EQ390 o TS2714 (726.3) o EQ411 o TS2715 (846.8) o EQ452 o TS2716 (812.2) o EQ592 o TS2717 (812.0) o EQ594
[ EQ252 ]
C1 ENERGY= 639.7 kJ/mol ( -1458.867896 Hartree) Energy+ZPE= 640.5 kJ/mol ZPE= 0.0185483 CONNECTIONS: o TS128 (709.1) o EQ0 o TS129 (695.0) o EQ0 o TS130 (648.7) o EQ0 o TS315 (719.1) o EQ1 o TS316 (715.6) o EQ1 o TS601 (803.1) o EQ6 o TS757 (714.2) o EQ12 o TS1039 (711.1) o EQ29 o TS2332 (657.8) o EQ203 o TS2637 (701.8) o EQ236 o TS2718 (651.7) o EQ257 o TS2719 (688.3) o EQ287 o TS2720 (685.9) o EQ300 o TS2721 (763.7) o EQ500
[ EQ253 ]
C1 ENERGY= 640.1 kJ/mol ( -1458.867750 Hartree) Energy+ZPE= 639.3 kJ/mol ZPE= 0.0179542 CONNECTIONS: o TS602 (714.9) o EQ6 o TS603 (714.8) o EQ6 o TS1714 (648.4) o EQ88 o TS1715 (648.2) o EQ88 o TS2656 (663.3) o EQ242 o TS2657 (663.1) o EQ242 o TS2722 (640.3) o EQ253 o TS2723 (928.2) o EQ329 o TS2724 (695.0) o EQ339 o TS2725 (694.8) o EQ339 o TS2726 (748.1) o EQ467
[ EQ254 ]
C1 ENERGY= 640.3 kJ/mol ( -1458.867665 Hartree) Energy+ZPE= 637.8 kJ/mol ZPE= 0.0173009 CONNECTIONS: o TS131 (741.7) o EQ0 o TS132 (739.3) o EQ0 o TS133 (665.1) o EQ0 o TS134 (662.7) o EQ0 o TS642 (689.6) o EQ7 o TS2213 (645.5) o EQ192 o TS2214 (645.3) o EQ192 o TS2227 (768.0) o EQ193 o TS2398 (689.0) o EQ208 o TS2399 (688.7) o EQ208 o TS2584 (691.0) o EQ229 o TS2727 (652.0) o EQ270 o TS2728 (651.9) o EQ270 o TS2729 (660.7) o EQ290 o TS2730 (685.9) o EQ305 o TS2731 (678.5) o EQ323 o TS2732 (684.1) o EQ331 o TS2733 (834.7) o EQ491 o TS2734 (805.2) o EQ506 o TS2735 (775.0) o EQ531 o TS2736 (854.8) o EQ534 o TS2737 (827.3) o EQ653 o TS2738 (878.8) o EQ724 o TS2739 (854.1) o EQ735 o TS2740 (994.0) o EQ834 o TS2741 (726.2) o DDC154
[ EQ255 ]
C1 ENERGY= 640.5 kJ/mol ( -1458.867604 Hartree) Energy+ZPE= 637.9 kJ/mol ZPE= 0.0172556 CONNECTIONS: o TS135 (662.9) o EQ0 o TS2742 (824.3) o EQ294 o TS2743 (678.7) o EQ324 o TS2744 (825.9) o EQ434 o TS2745 (782.7) o EQ473 o TS2746 (837.9) o EQ515 o TS2747 (774.9) o EQ531
[ EQ256 ]
C1 ENERGY= 641.3 kJ/mol ( -1458.867295 Hartree) Energy+ZPE= 638.4 kJ/mol ZPE= 0.0171398 CONNECTIONS: o TS136 (755.2) o EQ0 o TS137 (714.5) o EQ0 o TS138 (711.3) o EQ0 o TS139 (707.0) o EQ0 o TS425 (675.1) o EQ2 o TS758 (699.8) o EQ12 o TS759 (673.6) o EQ12 o TS2179 (687.1) o EQ186 o TS2400 (824.2) o EQ208 o TS2401 (675.6) o EQ208 o TS2438 (692.7) o EQ211 o TS2446 (843.6) o EQ214 o TS2526 (753.6) o EQ221 o TS2585 (817.3) o EQ229 o TS2748 (769.3) o EQ256 o TS2749 (706.1) o EQ256 o TS2750 (779.4) o EQ275 o TS2751 (767.4) o EQ294 o TS2752 (670.6) o EQ297 o TS2753 (670.5) o EQ297 o TS2754 (702.5) o EQ364 o TS2755 (712.3) o EQ401 o TS2756 (756.1) o EQ406 o TS2757 (717.4) o EQ408 o TS2758 (767.4) o EQ416 o TS2759 (751.9) o EQ416 o TS2760 (914.6) o EQ437 o TS2761 (899.9) o EQ452 o TS2762 (823.6) o EQ478 o TS2763 (863.0) o EQ493 o TS2764 (831.3) o EQ493 o TS2765 (864.3) o EQ510 o TS2766 (856.0) o EQ569 o TS2767 (807.6) o EQ626 o TS2768 (855.0) o EQ661 o TS2769 (859.2) o EQ743 o TS2770 (906.5) o EQ768 o TS2771 (893.2) o EQ788 o TS2772 (968.8) o EQ854 o TS2773 (881.8) o DDC155 o TS2774 (834.0) o DDC156 o TS2775 (665.0) o DDC157 o TS2776 (664.8) o DDC158
[ EQ257 ]
C1 ENERGY= 641.6 kJ/mol ( -1458.867195 Hartree) Energy+ZPE= 641.3 kJ/mol ZPE= 0.0181300 CONNECTIONS: o TS760 (669.0) o EQ12 o TS864 (662.7) o EQ13 o TS2199 (643.8) o EQ190 o TS2215 (702.1) o EQ192 o TS2228 (701.8) o EQ193 o TS2706 (651.6) o EQ250 o TS2718 (651.7) o EQ252 o TS2777 (692.4) o EQ257 o TS2778 (679.6) o EQ274 o TS2779 (691.8) o EQ283 o TS2780 (701.4) o EQ317 o TS2781 (673.2) o EQ325
[ EQ258 ]
C1 ENERGY= 641.7 kJ/mol ( -1458.867148 Hartree) Energy+ZPE= 641.3 kJ/mol ZPE= 0.0181018 CONNECTIONS: o TS140 (667.7) o EQ0
[ EQ259 ]
C2 ENERGY= 641.9 kJ/mol ( -1458.867060 Hartree) Energy+ZPE= 641.4 kJ/mol ZPE= 0.0180665 CONNECTIONS: o TS1316 (670.5) o EQ39 o TS2537 (642.7) o EQ223 o TS2563 (642.9) o EQ225 o TS2695 (656.3) o EQ248 o TS2782 (785.8) o EQ402 o TS2783 (797.7) o EQ587
[ EQ260 ]
C1 ENERGY= 642.2 kJ/mol ( -1458.866957 Hartree) Energy+ZPE= 637.8 kJ/mol ZPE= 0.0165752 CONNECTIONS:
[ EQ261 ]
C1 ENERGY= 642.3 kJ/mol ( -1458.866907 Hartree) Energy+ZPE= 637.8 kJ/mol ZPE= 0.0165543 CONNECTIONS: o TS141 (652.4) o EQ0 o TS2180 (642.5) o EQ186 o TS2567 (662.8) o EQ226 o TS2568 (652.6) o EQ226 o TS2665 (673.8) o EQ243 o TS2709 (661.3) o EQ251 o TS2784 (656.7) o EQ261 o TS2785 (716.5) o EQ292 o TS2786 (705.7) o EQ335 o TS2787 (657.3) o DDC159
[ EQ262 ]
Cs ENERGY= 642.8 kJ/mol ( -1458.866735 Hartree) Energy+ZPE= 644.0 kJ/mol ZPE= 0.0187284 CONNECTIONS: o TS868 (660.7) o EQ14 o TS1158 (728.9) o EQ33 o TS1159 (672.3) o EQ33 o TS2788 (688.1) o EQ315 o TS2789 (743.1) o EQ379 o TS2790 (905.2) o EQ602 o TS2791 (873.9) o EQ643 o TS2792 (874.0) o EQ724
[ EQ263 ]
C1 ENERGY= 643.6 kJ/mol ( -1458.866415 Hartree) Energy+ZPE= 641.1 kJ/mol ZPE= 0.0172924 CONNECTIONS: o TS142 (750.4) o EQ0 o TS1001 (721.1) o EQ25 o TS1273 (760.2) o EQ37 o TS1274 (749.5) o EQ37 o TS1275 (687.6) o EQ37 o TS2216 (749.1) o EQ192 o TS2485 (711.3) o EQ216 o TS2491 (711.4) o EQ217 o TS2548 (751.6) o EQ224 o TS2549 (740.8) o EQ224 o TS2569 (671.2) o EQ226 o TS2570 (657.2) o EQ226 o TS2586 (655.8) o EQ229 o TS2710 (656.9) o EQ251 o TS2793 (671.9) o EQ272 o TS2794 (701.8) o EQ372 o TS2795 (701.7) o EQ372 o TS2796 (854.3) o EQ475 o TS2797 (777.7) o EQ541 o TS2798 (834.4) o EQ607
[ EQ264 ]
C1 ENERGY= 646.9 kJ/mol ( -1458.865176 Hartree) Energy+ZPE= 642.5 kJ/mol ZPE= 0.0165911 CONNECTIONS: o TS143 (711.3) o EQ0 o TS144 (653.1) o EQ0 o TS145 (648.9) o EQ0 o TS2527 (720.1) o EQ221 o TS2666 (658.9) o EQ243 o TS2667 (658.8) o EQ243 o TS2799 (652.1) o EQ272 o TS2800 (652.0) o EQ272 o TS2801 (728.4) o EQ286 o TS2802 (727.2) o EQ318
[ EQ265 ]
C1 ENERGY= 648.1 kJ/mol ( -1458.864696 Hartree) Energy+ZPE= 649.0 kJ/mol ZPE= 0.0185903 CONNECTIONS: o TS426 (706.1) o EQ2 o TS427 (672.6) o EQ2 o TS2803 (648.2) o EQ265 o TS2804 (665.7) o EQ308 o TS2805 (863.9) o EQ312 o TS2806 (681.0) o EQ338 o TS2807 (687.0) o EQ340 o TS2808 (867.8) o EQ374 o TS2809 (932.1) o EQ696 o TS2810 (871.8) o EQ765 o TS2811 (873.6) o EQ772 o TS2812 (876.0) o EQ780
[ EQ266 ]
C1 ENERGY= 648.3 kJ/mol ( -1458.864636 Hartree) Energy+ZPE= 645.4 kJ/mol ZPE= 0.0171569 CONNECTIONS: o TS882 (673.9) o EQ15 o TS2368 (746.1) o EQ207 o TS2505 (685.9) o EQ219 o TS2571 (657.6) o EQ226 o TS2587 (681.1) o EQ229 o TS2813 (747.6) o EQ278 o TS2814 (697.5) o EQ339 o TS2815 (726.7) o EQ420 o TS2816 (762.0) o EQ470 o TS2817 (783.9) o EQ504 o TS2818 (772.1) o EQ533 o TS2819 (757.9) o DDC160 o TS2820 (649.2) o DDC161
[ EQ267 ]
C1 ENERGY= 648.4 kJ/mol ( -1458.864587 Hartree) Energy+ZPE= 645.4 kJ/mol ZPE= 0.0171226 CONNECTIONS: o TS2588 (679.5) o EQ229 o TS2589 (679.1) o EQ229 o TS2821 (694.2) o EQ311 o TS2822 (713.0) o EQ390 o TS2823 (746.4) o EQ437 o TS2824 (775.0) o EQ452 o TS2825 (778.7) o EQ497 o TS2826 (834.9) o EQ701 o TS2827 (822.4) o DDC162 o TS2828 (757.7) o DDC163
[ EQ268 ]
C1 ENERGY= 649.0 kJ/mol ( -1458.864375 Hartree) Energy+ZPE= 650.8 kJ/mol ZPE= 0.0189352 CONNECTIONS: o TS146 (682.6) o EQ0 o TS1382 (818.9) o EQ43 o TS2333 (700.1) o EQ203 o TS2829 (697.9) o EQ268 o TS2830 (651.5) o EQ271 o TS2831 (715.6) o EQ274 o TS2832 (728.0) o EQ299 o TS2833 (701.6) o EQ326 o TS2834 (698.9) o EQ326 o TS2835 (715.5) o EQ345 o TS2836 (715.6) o EQ346 o TS2837 (867.7) o EQ775 o TS2838 (1253.3) o EQ903
[ EQ269 ]
C1 ENERGY= 649.5 kJ/mol ( -1458.864152 Hartree) Energy+ZPE= 648.4 kJ/mol ZPE= 0.0178296 CONNECTIONS:
[ EQ270 ]
C1 ENERGY= 649.7 kJ/mol ( -1458.864099 Hartree) Energy+ZPE= 648.5 kJ/mol ZPE= 0.0178017 CONNECTIONS: o TS147 (663.1) o EQ0 o TS883 (663.6) o EQ15 o TS1866 (792.1) o EQ112 o TS2217 (759.7) o EQ192 o TS2274 (959.2) o EQ199 o TS2275 (750.1) o EQ199 o TS2590 (687.3) o EQ229 o TS2727 (652.0) o EQ254 o TS2728 (651.9) o EQ254 o TS2839 (809.5) o EQ564
[ EQ271 ]
C1 ENERGY= 650.9 kJ/mol ( -1458.863654 Hartree) Energy+ZPE= 652.0 kJ/mol ZPE= 0.0186750 CONNECTIONS: o TS1578 (659.5) o EQ65 o TS2320 (677.2) o EQ202 o TS2334 (677.0) o EQ203 o TS2830 (651.5) o EQ268 o TS2840 (661.7) o EQ271 o TS2841 (658.0) o EQ287 o TS2842 (944.8) o EQ328 o TS2843 (680.2) o EQ328
[ EQ272 ]
C1 ENERGY= 651.2 kJ/mol ( -1458.863522 Hartree) Energy+ZPE= 646.0 kJ/mol ZPE= 0.0162682 CONNECTIONS: o TS148 (654.6) o EQ0 o TS2181 (652.5) o EQ186 o TS2572 (679.0) o EQ226 o TS2668 (659.5) o EQ243 o TS2669 (659.3) o EQ243 o TS2711 (665.2) o EQ251 o TS2793 (671.9) o EQ263 o TS2799 (652.1) o EQ264 o TS2800 (652.0) o EQ264 o TS2844 (659.7) o EQ279 o TS2845 (659.6) o EQ279 o TS2846 (714.8) o EQ286 o TS2847 (695.9) o EQ348 o TS2848 (739.2) o EQ373 o TS2849 (888.1) o DDC164 o TS2850 (683.0) o DDC165
[ EQ273 ]
C1 ENERGY= 651.6 kJ/mol ( -1458.863367 Hartree) Energy+ZPE= 650.7 kJ/mol ZPE= 0.0179186 CONNECTIONS: o TS1339 (805.6) o EQ40
[ EQ274 ]
Cs ENERGY= 651.7 kJ/mol ( -1458.863330 Hartree) Energy+ZPE= 648.4 kJ/mol ZPE= 0.0170023 CONNECTIONS: o TS149 (655.0) o EQ0 o TS2674 (664.7) o EQ245 o TS2778 (679.6) o EQ257 o TS2831 (715.6) o EQ268 o TS2851 (705.4) o EQ346 o TS2852 (768.0) o EQ359
[ EQ275 ]
C1 ENERGY= 651.7 kJ/mol ( -1458.863319 Hartree) Energy+ZPE= 650.7 kJ/mol ZPE= 0.0178870 CONNECTIONS: o TS150 (798.5) o EQ0 o TS151 (732.0) o EQ0 o TS761 (839.0) o EQ12 o TS762 (761.7) o EQ12 o TS1219 (677.0) o EQ36 o TS1317 (805.4) o EQ39 o TS1340 (777.9) o EQ40 o TS1393 (715.2) o EQ44 o TS2492 (724.3) o EQ217 o TS2506 (833.0) o EQ219 o TS2658 (832.9) o EQ242 o TS2750 (779.4) o EQ256 o TS2853 (823.9) o EQ275 o TS2854 (763.5) o EQ275 o TS2855 (734.9) o EQ275 o TS2856 (693.1) o EQ275 o TS2857 (662.5) o EQ275 o TS2858 (687.0) o EQ329 o TS2859 (686.9) o EQ329 o TS2860 (677.0) o EQ337 o TS2861 (752.7) o EQ338 o TS2862 (677.2) o EQ338 o TS2863 (706.5) o EQ340 o TS2864 (771.4) o EQ349 o TS2865 (828.1) o EQ350 o TS2866 (713.2) o EQ378 o TS2867 (793.7) o EQ381 o TS2868 (718.6) o EQ381 o TS2869 (728.6) o EQ422 o TS2870 (781.3) o EQ434 o TS2871 (893.7) o EQ441 o TS2872 (848.4) o EQ452 o TS2873 (756.2) o EQ474 o TS2874 (809.9) o EQ482 o TS2875 (853.4) o EQ499 o TS2876 (790.1) o EQ503 o TS2877 (795.0) o EQ543 o TS2878 (794.9) o EQ543 o TS2879 (788.0) o EQ571 o TS2880 (814.4) o EQ639 o TS2881 (821.3) o EQ655 o TS2882 (875.8) o EQ777 o TS2883 (866.9) o DDC166
[ EQ276 ]
Cs ENERGY= 651.8 kJ/mol ( -1458.863283 Hartree) Energy+ZPE= 648.4 kJ/mol ZPE= 0.0169797 CONNECTIONS: o TS152 (655.3) o EQ0 o TS153 (655.2) o EQ0 o TS763 (664.8) o EQ12
[ EQ277 ]
C1 ENERGY= 651.9 kJ/mol ( -1458.863273 Hartree) Energy+ZPE= 650.9 kJ/mol ZPE= 0.0178681 CONNECTIONS: o TS428 (918.9) o EQ2 o TS1394 (715.1) o EQ44 o TS2052 (851.3) o EQ140 o TS2507 (801.8) o EQ219 o TS2884 (825.1) o EQ350 o TS2885 (806.2) o EQ434 o TS2886 (827.8) o EQ452 o TS2887 (911.7) o EQ702 o TS2888 (839.5) o EQ711
[ EQ278 ]
C1 ENERGY= 652.5 kJ/mol ( -1458.863040 Hartree) Energy+ZPE= 652.0 kJ/mol ZPE= 0.0180614 CONNECTIONS: o TS764 (739.0) o EQ12 o TS1002 (679.7) o EQ25 o TS1160 (708.9) o EQ33 o TS2200 (666.2) o EQ190 o TS2335 (686.9) o EQ203 o TS2369 (746.3) o EQ207 o TS2370 (692.1) o EQ207 o TS2608 (737.3) o EQ230 o TS2813 (747.6) o EQ266 o TS2889 (691.8) o EQ326 o TS2890 (691.7) o EQ326 o TS2891 (688.9) o EQ345 o TS2892 (688.8) o EQ345 o TS2893 (712.5) o EQ355 o TS2894 (825.8) o EQ361 o TS2895 (825.1) o EQ362 o TS2896 (824.9) o EQ362 o TS2897 (729.5) o EQ370 o TS2898 (826.2) o EQ489
[ EQ279 ]
C2v ENERGY= 653.3 kJ/mol ( -1458.862728 Hartree) Energy+ZPE= 647.9 kJ/mol ZPE= 0.0161922 CONNECTIONS: o TS489 (664.5) o EQ3 o TS2670 (662.5) o EQ243 o TS2671 (662.4) o EQ243 o TS2712 (660.9) o EQ251 o TS2844 (659.7) o EQ272 o TS2845 (659.6) o EQ272 o TS2899 (685.9) o EQ279
[ EQ280 ]
C1 ENERGY= 653.7 kJ/mol ( -1458.862553 Hartree) Energy+ZPE= 652.4 kJ/mol ZPE= 0.0177534 CONNECTIONS: o TS154 (712.4) o EQ0 o TS429 (660.6) o EQ2 o TS430 (657.7) o EQ2 o TS2182 (735.8) o EQ186 o TS2371 (679.7) o EQ207 o TS2900 (668.9) o EQ299 o TS2901 (669.1) o EQ300 o TS2902 (723.9) o EQ371 o TS2903 (775.4) o DDC167
[ EQ281 ]
C1 ENERGY= 654.3 kJ/mol ( -1458.862324 Hartree) Energy+ZPE= 652.4 kJ/mol ZPE= 0.0175449 CONNECTIONS: o TS1161 (655.4) o EQ33
[ EQ282 ]
C1 ENERGY= 654.5 kJ/mol ( -1458.862261 Hartree) Energy+ZPE= 652.6 kJ/mol ZPE= 0.0175268 CONNECTIONS: o TS643 (657.9) o EQ7 o TS950 (705.9) o EQ22 o TS1162 (655.6) o EQ33 o TS2355 (658.8) o EQ204 o TS2443 (686.2) o EQ213
[ EQ283 ]
C1 ENERGY= 654.6 kJ/mol ( -1458.862220 Hartree) Energy+ZPE= 652.5 kJ/mol ZPE= 0.0174624 CONNECTIONS: o TS155 (708.8) o EQ0 o TS431 (700.0) o EQ2 o TS432 (657.8) o EQ2 o TS2779 (691.8) o EQ257 o TS2904 (686.7) o EQ283 o TS2905 (672.7) o EQ318 o TS2906 (782.8) o EQ336 o TS2907 (818.2) o EQ340 o TS2908 (733.6) o EQ373 o TS2909 (733.5) o EQ374
[ EQ284 ]
C1 ENERGY= 655.1 kJ/mol ( -1458.862033 Hartree) Energy+ZPE= 653.4 kJ/mol ZPE= 0.0175999 CONNECTIONS: o TS156 (852.5) o EQ0 o TS2910 (783.9) o EQ284 o TS2911 (789.2) o EQ531
[ EQ285 ]
C1 ENERGY= 655.3 kJ/mol ( -1458.861969 Hartree) Energy+ZPE= 653.5 kJ/mol ZPE= 0.0175684 CONNECTIONS: o TS157 (660.3) o EQ0 o TS1552 (705.7) o EQ59 o TS2183 (739.0) o EQ186 o TS2237 (691.4) o EQ196 o TS2912 (771.6) o EQ285 o TS2913 (697.4) o EQ289 o TS2914 (729.0) o EQ298 o TS2915 (676.8) o EQ313 o TS2916 (673.5) o EQ314 o TS2917 (886.3) o EQ350 o TS2918 (873.1) o EQ402 o TS2919 (784.9) o EQ531 o TS2920 (890.6) o EQ606 o TS2921 (873.0) o EQ606 o TS2922 (849.3) o EQ609 o TS2923 (890.1) o EQ621 o TS2924 (857.9) o EQ727
[ EQ286 ]
C2v ENERGY= 655.8 kJ/mol ( -1458.861761 Hartree) Energy+ZPE= 654.3 kJ/mol ZPE= 0.0176731 CONNECTIONS: o TS1859 (689.8) o EQ111 o TS1964 (691.0) o EQ122 o TS2218 (715.9) o EQ192 o TS2580 (988.1) o EQ228 o TS2801 (728.4) o EQ264 o TS2846 (714.8) o EQ272 o TS2925 (799.3) o EQ286 o TS2926 (676.3) o EQ336 o TS2927 (747.9) o EQ356 o TS2928 (748.0) o EQ357 o TS2929 (839.2) o EQ624 o TS2930 (859.8) o EQ737 o TS2931 (1055.3) o DDC168 o UDC108 o
[ EQ287 ]
C1 ENERGY= 656.1 kJ/mol ( -1458.861661 Hartree) Energy+ZPE= 655.0 kJ/mol ZPE= 0.0178312 CONNECTIONS: o TS765 (656.4) o EQ12 o TS1190 (784.9) o EQ34 o TS1984 (739.4) o EQ125 o TS2707 (710.9) o EQ250 o TS2719 (688.3) o EQ252 o TS2841 (658.0) o EQ271 o TS2932 (677.9) o EQ303 o TS2933 (682.8) o EQ328 o TS2934 (710.0) o EQ393 o TS2935 (764.5) o EQ432 o TS2936 (791.1) o EQ475 o TS2937 (808.0) o EQ500
[ EQ288 ]
C1 ENERGY= 657.3 kJ/mol ( -1458.861188 Hartree) Energy+ZPE= 654.2 kJ/mol ZPE= 0.0170660 CONNECTIONS: o TS158 (660.9) o EQ0 o TS317 (728.3) o EQ1 o TS318 (682.6) o EQ1 o TS319 (667.6) o EQ1 o TS644 (840.0) o EQ7 o TS2659 (669.1) o EQ242 o TS2660 (668.9) o EQ242 o TS2672 (838.3) o EQ243 o TS2938 (710.7) o EQ288 o TS2939 (710.6) o EQ288 o TS2940 (702.0) o EQ305 o TS2941 (710.9) o EQ332 o TS2942 (781.1) o EQ376 o TS2943 (755.2) o EQ390 o TS2944 (787.2) o EQ572
[ EQ289 ]
C1 ENERGY= 658.4 kJ/mol ( -1458.860763 Hartree) Energy+ZPE= 656.0 kJ/mol ZPE= 0.0173582 CONNECTIONS: o TS1553 (671.5) o EQ59 o TS2184 (672.3) o EQ186 o TS2185 (672.1) o EQ186 o TS2534 (687.7) o EQ222 o TS2622 (727.8) o EQ232 o TS2913 (697.4) o EQ285 o TS2945 (857.0) o EQ298 o TS2946 (671.1) o EQ298 o TS2947 (671.0) o EQ298 o TS2948 (668.3) o EQ309 o TS2949 (860.8) o EQ736 o TS2950 (921.7) o EQ825
[ EQ290 ]
Cs ENERGY= 659.9 kJ/mol ( -1458.860215 Hartree) Energy+ZPE= 656.8 kJ/mol ZPE= 0.0170645 CONNECTIONS: o TS159 (687.1) o EQ0 o TS2729 (660.7) o EQ254 o TS2951 (767.5) o EQ462 o TS2952 (672.9) o DDC169
[ EQ291 ]
C1 ENERGY= 660.0 kJ/mol ( -1458.860180 Hartree) Energy+ZPE= 658.0 kJ/mol ZPE= 0.0175078 CONNECTIONS: o TS160 (687.2) o EQ0 o TS433 (701.4) o EQ2 o TS1276 (883.8) o EQ37 o TS1765 (669.8) o EQ93 o TS1766 (669.7) o EQ93 o TS2550 (671.3) o EQ224 o TS2551 (671.1) o EQ224 o TS2953 (663.0) o EQ303 o TS2954 (757.7) o EQ394 o TS2955 (757.5) o EQ394 o TS2956 (866.4) o EQ705
[ EQ292 ]
C2v ENERGY= 660.0 kJ/mol ( -1458.860172 Hartree) Energy+ZPE= 658.5 kJ/mol ZPE= 0.0176737 CONNECTIONS: o TS434 (683.2) o EQ2 o TS435 (683.0) o EQ2 o TS865 (728.2) o EQ13 o TS1531 (740.4) o EQ58 o TS1532 (721.7) o EQ58 o TS2785 (716.5) o EQ261 o TS2957 (678.5) o EQ336 o TS2958 (901.7) o EQ589 o TS2959 (834.4) o EQ636 o TS2960 (731.7) o DDC170 o UDC109 o
[ EQ293 ]
C1 ENERGY= 660.2 kJ/mol ( -1458.860091 Hartree) Energy+ZPE= 661.6 kJ/mol ZPE= 0.0188030 CONNECTIONS: o TS972 (699.3) o EQ23 o TS1318 (736.2) o EQ39 o TS1341 (786.1) o EQ40 o TS2250 (869.3) o EQ197 o TS2276 (868.5) o EQ199 o TS2277 (827.7) o EQ199 o TS2961 (751.7) o EQ293 o TS2962 (750.4) o EQ295 o TS2963 (892.0) o EQ330 o TS2964 (693.8) o EQ338 o TS2965 (690.4) o EQ344 o TS2966 (914.7) o EQ347 o TS2967 (768.2) o EQ347 o TS2968 (739.0) o EQ414 o TS2969 (717.8) o EQ417 o TS2970 (727.5) o EQ422 o TS2971 (745.8) o EQ452 o TS2972 (795.4) o EQ482 o TS2973 (774.0) o EQ499 o TS2974 (797.4) o EQ514 o TS2975 (801.1) o EQ530 o TS2976 (885.3) o EQ537 o TS2977 (773.1) o EQ537 o TS2978 (801.3) o EQ599 o TS2979 (965.6) o EQ605 o TS2980 (816.6) o EQ625 o TS2981 (885.2) o EQ795 o TS2982 (885.4) o EQ797 o TS2983 (932.8) o EQ835 o TS2984 (989.7) o EQ869
[ EQ294 ]
C1 ENERGY= 660.3 kJ/mol ( -1458.860050 Hartree) Energy+ZPE= 657.7 kJ/mol ZPE= 0.0172694 CONNECTIONS: o TS161 (662.4) o EQ0 o TS884 (703.7) o EQ15 o TS885 (678.9) o EQ15 o TS2186 (667.1) o EQ186 o TS2528 (679.4) o EQ221 o TS2742 (824.3) o EQ255 o TS2751 (767.4) o EQ256 o TS2985 (773.1) o EQ370 o TS2986 (815.0) o EQ406 o TS2987 (821.9) o EQ434 o TS2988 (805.6) o EQ538 o TS2989 (830.5) o DDC171
[ EQ295 ]
C1 ENERGY= 660.3 kJ/mol ( -1458.860043 Hartree) Energy+ZPE= 661.7 kJ/mol ZPE= 0.0187863 CONNECTIONS: o TS2962 (750.4) o EQ293 o TS2990 (863.6) o EQ338 o TS2991 (857.6) o EQ635 o TS2992 (821.8) o EQ649 o TS2993 (889.4) o EQ720
[ EQ296 ]
C1 ENERGY= 660.3 kJ/mol ( -1458.860039 Hartree) Energy+ZPE= 658.2 kJ/mol ZPE= 0.0174492 CONNECTIONS:
[ EQ297 ]
C1 ENERGY= 660.4 kJ/mol ( -1458.859998 Hartree) Energy+ZPE= 657.7 kJ/mol ZPE= 0.0172435 CONNECTIONS: o TS886 (844.7) o EQ15 o TS2752 (670.6) o EQ256 o TS2753 (670.5) o EQ256 o TS2994 (822.1) o EQ470 o TS2995 (855.1) o EQ615 o TS2996 (840.3) o EQ615
[ EQ298 ]
C1 ENERGY= 660.5 kJ/mol ( -1458.859993 Hartree) Energy+ZPE= 658.3 kJ/mol ZPE= 0.0174158 CONNECTIONS: o TS162 (667.5) o EQ0 o TS163 (667.3) o EQ0 o TS320 (668.3) o EQ1 o TS321 (668.2) o EQ1 o TS2278 (818.4) o EQ199 o TS2552 (680.4) o EQ224 o TS2914 (729.0) o EQ285 o TS2945 (857.0) o EQ289 o TS2946 (671.1) o EQ289 o TS2947 (671.0) o EQ289 o TS2997 (863.0) o EQ377 o TS2998 (846.2) o DDC172
[ EQ299 ]
C1 ENERGY= 660.9 kJ/mol ( -1458.859841 Hartree) Energy+ZPE= 660.0 kJ/mol ZPE= 0.0179223 CONNECTIONS: o TS2201 (664.4) o EQ190 o TS2336 (664.2) o EQ203 o TS2832 (728.0) o EQ268 o TS2900 (668.9) o EQ280 o TS2999 (785.9) o EQ299 o TS3000 (681.2) o EQ343 o TS3001 (796.8) o EQ398 o TS3002 (760.2) o EQ492 o TS3003 (760.1) o EQ492 o TS3004 (766.1) o EQ507 o TS3005 (768.7) o DDC173
[ EQ300 ]
C1 ENERGY= 661.0 kJ/mol ( -1458.859789 Hartree) Energy+ZPE= 660.0 kJ/mol ZPE= 0.0178946 CONNECTIONS: o TS2720 (685.9) o EQ252 o TS2901 (669.1) o EQ280 o TS3006 (782.1) o DDC174 o TS3007 (713.9) o DDC175 o TS3008 (667.4) o DDC176
[ EQ301 ]
Cs ENERGY= 661.6 kJ/mol ( -1458.859552 Hartree) Energy+ZPE= 663.4 kJ/mol ZPE= 0.0189479 CONNECTIONS: o TS436 (691.2) o EQ2 o TS766 (888.1) o EQ12 o TS1791 (696.1) o EQ94 o TS1985 (792.5) o EQ125 o TS1986 (748.2) o EQ125 o TS2609 (711.6) o EQ230 o TS3009 (943.4) o EQ301 o TS3010 (983.8) o EQ330 o TS3011 (827.4) o EQ339 o TS3012 (705.7) o EQ377 o TS3013 (938.4) o EQ406 o TS3014 (743.6) o EQ432 o TS3015 (918.9) o EQ495 o TS3016 (809.3) o EQ504 o TS3017 (816.2) o EQ511 o TS3018 (815.1) o EQ511 o TS3019 (798.8) o EQ578
[ EQ302 ]
C1 ENERGY= 662.3 kJ/mol ( -1458.859310 Hartree) Energy+ZPE= 661.2 kJ/mol ZPE= 0.0178547 CONNECTIONS: o TS1277 (873.7) o EQ37 o TS3020 (907.1) o EQ440 o TS3021 (802.0) o EQ543
[ EQ303 ]
C1 ENERGY= 662.4 kJ/mol ( -1458.859261 Hartree) Energy+ZPE= 661.3 kJ/mol ZPE= 0.0178386 CONNECTIONS: o TS767 (723.4) o EQ12 o TS2279 (662.5) o EQ199 o TS2932 (677.9) o EQ287 o TS2953 (663.0) o EQ291
[ EQ304 ]
C1 ENERGY= 662.7 kJ/mol ( -1458.859144 Hartree) Energy+ZPE= 662.6 kJ/mol ZPE= 0.0182165 CONNECTIONS: o TS2337 (662.9) o EQ203 o TS2338 (662.7) o EQ203 o TS3022 (710.5) o EQ360 o TS3023 (988.2) o EQ819
[ EQ305 ]
C1 ENERGY= 663.7 kJ/mol ( -1458.858762 Hartree) Energy+ZPE= 660.9 kJ/mol ZPE= 0.0172089 CONNECTIONS: o TS164 (677.8) o EQ0 o TS165 (670.3) o EQ0 o TS2730 (685.9) o EQ254 o TS2940 (702.0) o EQ288 o TS3024 (674.2) o EQ323
[ EQ306 ]
C1 ENERGY= 663.8 kJ/mol ( -1458.858705 Hartree) Energy+ZPE= 661.0 kJ/mol ZPE= 0.0171770 CONNECTIONS: o TS166 (714.9) o EQ0 o TS167 (696.9) o EQ0 o TS168 (677.7) o EQ0 o TS169 (672.3) o EQ0 o TS2591 (714.1) o EQ229 o TS3025 (674.5) o EQ323 o TS3026 (734.8) o EQ355
[ EQ307 ]
C1 ENERGY= 663.9 kJ/mol ( -1458.858700 Hartree) Energy+ZPE= 662.2 kJ/mol ZPE= 0.0175925 CONNECTIONS: o TS170 (668.1) o EQ0 o TS1191 (709.1) o EQ34 o TS2439 (663.9) o EQ211 o TS2610 (677.1) o EQ230
[ EQ308 ]
Cs ENERGY= 664.8 kJ/mol ( -1458.858325 Hartree) Energy+ZPE= 664.8 kJ/mol ZPE= 0.0182709 CONNECTIONS: o TS1163 (707.0) o EQ33 o TS2804 (665.7) o EQ265 o TS3027 (911.8) o EQ334 o TS3028 (695.2) o EQ341 o TS3029 (702.2) o EQ356 o TS3030 (732.2) o EQ417 o TS3031 (806.2) o EQ443 o TS3032 (808.9) o EQ452 o TS3033 (774.4) o EQ530
[ EQ309 ]
C1 ENERGY= 667.5 kJ/mol ( -1458.857319 Hartree) Energy+ZPE= 665.2 kJ/mol ZPE= 0.0173715 CONNECTIONS: o TS171 (732.3) o EQ0 o TS172 (678.4) o EQ0 o TS1854 (689.0) o EQ106 o TS2356 (842.6) o EQ204 o TS2948 (668.3) o EQ289 o TS3034 (679.8) o EQ333 o TS3035 (699.8) o EQ366 o TS3036 (717.0) o EQ391 o TS3037 (790.8) o EQ441 o TS3038 (878.4) o DDC177
[ EQ310 ]
C1 ENERGY= 667.7 kJ/mol ( -1458.857245 Hartree) Energy+ZPE= 668.7 kJ/mol ZPE= 0.0186249 CONNECTIONS: o TS1192 (680.2) o EQ34 o TS1716 (930.0) o EQ88 o TS2307 (812.2) o EQ200 o TS2308 (789.3) o EQ200 o TS3039 (921.1) o EQ310 o TS3040 (686.5) o EQ312 o TS3041 (742.8) o EQ448 o TS3042 (798.9) o EQ525 o TS3043 (956.0) o EQ756 o TS3044 (863.0) o EQ765 o UDC110 o
[ EQ311 ]
C1 ENERGY= 667.8 kJ/mol ( -1458.857197 Hartree) Energy+ZPE= 664.1 kJ/mol ZPE= 0.0168625 CONNECTIONS: o TS173 (670.2) o EQ0 o TS437 (715.9) o EQ2 o TS571 (753.8) o EQ5 o TS645 (699.3) o EQ7 o TS951 (669.0) o EQ22 o TS2280 (677.5) o EQ199 o TS2508 (673.3) o EQ219 o TS2592 (707.2) o EQ229 o TS2654 (708.1) o EQ241 o TS2821 (694.2) o EQ267 o TS3045 (709.1) o EQ380 o TS3046 (742.0) o EQ407 o TS3047 (723.7) o EQ411 o TS3048 (719.3) o EQ419 o TS3049 (723.9) o EQ420 o TS3050 (796.3) o EQ504 o TS3051 (781.5) o EQ533 o TS3052 (819.1) o EQ612
[ EQ312 ]
Cs ENERGY= 668.6 kJ/mol ( -1458.856899 Hartree) Energy+ZPE= 669.7 kJ/mol ZPE= 0.0186790 CONNECTIONS: o TS768 (834.8) o EQ12 o TS769 (788.8) o EQ12 o TS770 (727.8) o EQ12 o TS887 (794.3) o EQ15 o TS1114 (759.0) o EQ31 o TS1193 (771.0) o EQ34 o TS1767 (834.1) o EQ93 o TS2219 (783.6) o EQ192 o TS2251 (723.7) o EQ197 o TS2360 (779.9) o EQ206 o TS2509 (820.4) o EQ219 o TS2643 (954.1) o EQ239 o TS2805 (863.9) o EQ265 o TS3040 (686.5) o EQ310 o TS3053 (1086.1) o EQ312 o TS3054 (976.5) o EQ312 o TS3055 (728.6) o EQ334 o TS3056 (728.4) o EQ334 o TS3057 (742.9) o EQ444 o TS3058 (784.9) o EQ555 o TS3059 (792.5) o EQ565 o TS3060 (789.9) o EQ565 o TS3061 (804.6) o EQ586 o TS3062 (829.0) o EQ610 o TS3063 (935.5) o EQ749 o TS3064 (991.2) o EQ766 o UDC111 o
[ EQ313 ]
C1 ENERGY= 669.8 kJ/mol ( -1458.856451 Hartree) Energy+ZPE= 668.4 kJ/mol ZPE= 0.0177212 CONNECTIONS: o TS174 (677.9) o EQ0 o TS175 (677.7) o EQ0 o TS2538 (680.3) o EQ223 o TS2623 (671.0) o EQ232 o TS2915 (676.8) o EQ285
[ EQ314 ]
C1 ENERGY= 670.1 kJ/mol ( -1458.856324 Hartree) Energy+ZPE= 668.1 kJ/mol ZPE= 0.0174824 CONNECTIONS: o TS176 (754.7) o EQ0 o TS923 (674.4) o EQ17 o TS1855 (680.5) o EQ106 o TS2309 (753.5) o EQ200 o TS2440 (690.8) o EQ211 o TS2916 (673.5) o EQ285 o TS3065 (800.5) o EQ463
[ EQ315 ]
C1 ENERGY= 670.1 kJ/mol ( -1458.856320 Hartree) Energy+ZPE= 668.0 kJ/mol ZPE= 0.0174454 CONNECTIONS: o TS1003 (676.5) o EQ25 o TS2402 (782.3) o EQ208 o TS2529 (671.2) o EQ221 o TS2788 (688.1) o EQ262 o TS3066 (722.4) o EQ355 o TS3067 (782.7) o EQ559 o TS3068 (801.1) o EQ602
[ EQ316 ]
C1 ENERGY= 671.1 kJ/mol ( -1458.855944 Hartree) Energy+ZPE= 671.7 kJ/mol ZPE= 0.0184819 CONNECTIONS: o TS3069 (820.0) o EQ484 o TS3070 (836.0) o EQ707
[ EQ317 ]
C1 ENERGY= 671.2 kJ/mol ( -1458.855889 Hartree) Energy+ZPE= 671.7 kJ/mol ZPE= 0.0184431 CONNECTIONS: o TS438 (706.4) o EQ2 o TS439 (706.2) o EQ2 o TS440 (696.5) o EQ2 o TS441 (696.3) o EQ2 o TS973 (694.5) o EQ23 o TS974 (694.3) o EQ23 o TS2120 (788.6) o EQ160 o TS2780 (701.4) o EQ257 o TS3071 (673.7) o EQ317 o TS3072 (681.9) o EQ344 o TS3073 (681.7) o EQ344 o TS3074 (749.7) o EQ402 o TS3075 (749.6) o EQ402 o TS3076 (746.5) o EQ402
[ EQ318 ]
C1 ENERGY= 671.3 kJ/mol ( -1458.855870 Hartree) Energy+ZPE= 668.7 kJ/mol ZPE= 0.0172803 CONNECTIONS: o TS322 (1064.4) o EQ1 o TS442 (678.1) o EQ2 o TS646 (702.8) o EQ7 o TS1965 (698.3) o EQ122 o TS2802 (727.2) o EQ264 o TS2905 (672.7) o EQ283
[ EQ319 ]
C1 ENERGY= 671.6 kJ/mol ( -1458.855768 Hartree) Energy+ZPE= 669.6 kJ/mol ZPE= 0.0175120 CONNECTIONS: o TS1220 (684.6) o EQ36 o TS1377 (712.3) o EQ42 o TS2564 (672.1) o EQ225 o TS3077 (746.1) o EQ458
[ EQ320 ]
C1 ENERGY= 671.7 kJ/mol ( -1458.855729 Hartree) Energy+ZPE= 669.0 kJ/mol ZPE= 0.0172168 CONNECTIONS: o TS323 (682.3) o EQ1 o TS888 (834.3) o EQ15 o TS2510 (673.0) o EQ219 o TS3078 (715.5) o EQ332 o TS3079 (715.3) o EQ332 o TS3080 (734.3) o EQ376
[ EQ321 ]
C1 ENERGY= 671.7 kJ/mol ( -1458.855721 Hartree) Energy+ZPE= 667.1 kJ/mol ZPE= 0.0164973 CONNECTIONS: o TS177 (695.7) o EQ0 o TS178 (671.9) o EQ0 o TS2403 (692.1) o EQ208 o TS3081 (677.0) o EQ323
[ EQ322 ]
C1 ENERGY= 671.7 kJ/mol ( -1458.855699 Hartree) Energy+ZPE= 669.6 kJ/mol ZPE= 0.0174694 CONNECTIONS: o TS1221 (684.7) o EQ36 o TS2539 (672.3) o EQ223 o TS3082 (772.9) o EQ322 o TS3083 (706.7) o EQ372 o TS3084 (706.5) o EQ372 o TS3085 (746.0) o EQ457 o TS3086 (779.9) o EQ536
[ EQ323 ]
C1 ENERGY= 671.8 kJ/mol ( -1458.855662 Hartree) Energy+ZPE= 667.1 kJ/mol ZPE= 0.0164737 CONNECTIONS: o TS179 (672.1) o EQ0 o TS180 (671.9) o EQ0 o TS2731 (678.5) o EQ254 o TS3024 (674.2) o EQ305 o TS3025 (674.5) o EQ306 o TS3081 (677.0) o EQ321
[ EQ324 ]
C1 ENERGY= 672.1 kJ/mol ( -1458.855579 Hartree) Energy+ZPE= 667.2 kJ/mol ZPE= 0.0164036 CONNECTIONS: o TS181 (695.9) o EQ0 o TS2404 (692.4) o EQ208 o TS2743 (678.7) o EQ255
[ EQ325 ]
C1 ENERGY= 672.7 kJ/mol ( -1458.855321 Hartree) Energy+ZPE= 672.8 kJ/mol ZPE= 0.0182946 CONNECTIONS: o TS2486 (697.8) o EQ216 o TS2498 (698.0) o EQ218 o TS2781 (673.2) o EQ257 o TS3087 (694.6) o EQ338 o TS3088 (799.3) o EQ454
[ EQ326 ]
C1 ENERGY= 672.9 kJ/mol ( -1458.855246 Hartree) Energy+ZPE= 673.9 kJ/mol ZPE= 0.0186260 CONNECTIONS: o TS1072 (734.9) o EQ30 o TS1164 (743.7) o EQ33 o TS2372 (772.2) o EQ207 o TS2373 (748.5) o EQ207 o TS2833 (701.6) o EQ268 o TS2834 (698.9) o EQ268 o TS2889 (691.8) o EQ278 o TS2890 (691.7) o EQ278 o TS3089 (733.8) o EQ326 o TS3090 (784.6) o EQ355 o TS3091 (904.9) o EQ361 o TS3092 (729.0) o EQ382 o TS3093 (754.8) o EQ471 o TS3094 (876.7) o EQ633 o TS3095 (1241.5) o EQ903 o TS3096 (716.8) o DDC178
[ EQ327 ]
C1 ENERGY= 673.2 kJ/mol ( -1458.855152 Hartree) Energy+ZPE= 671.4 kJ/mol ZPE= 0.0175767 CONNECTIONS: o TS2611 (673.2) o EQ230
[ EQ328 ]
C1 ENERGY= 673.2 kJ/mol ( -1458.855142 Hartree) Energy+ZPE= 675.2 kJ/mol ZPE= 0.0190025 CONNECTIONS: o TS1194 (699.1) o EQ34 o TS2339 (686.5) o EQ203 o TS2842 (944.8) o EQ271 o TS2843 (680.2) o EQ271 o TS2933 (682.8) o EQ287 o TS3097 (673.6) o EQ328 o TS3098 (673.3) o EQ328 o TS3099 (718.5) o EQ341 o TS3100 (718.0) o EQ383 o TS3101 (900.6) o EQ819
[ EQ329 ]
Cs ENERGY= 673.5 kJ/mol ( -1458.855008 Hartree) Energy+ZPE= 672.8 kJ/mol ZPE= 0.0179774 CONNECTIONS: o TS182 (771.8) o EQ0 o TS443 (726.2) o EQ2 o TS1470 (774.6) o EQ53 o TS2723 (928.2) o EQ253 o TS2858 (687.0) o EQ275 o TS2859 (686.9) o EQ275 o TS3102 (942.6) o EQ416 o TS3103 (718.4) o EQ416 o TS3104 (783.9) o EQ553 o TS3105 (929.0) o EQ833
[ EQ330 ]
C1 ENERGY= 674.3 kJ/mol ( -1458.854734 Hartree) Energy+ZPE= 672.3 kJ/mol ZPE= 0.0174841 CONNECTIONS: o TS2405 (709.4) o EQ208 o TS2593 (728.6) o EQ229 o TS2963 (892.0) o EQ293 o TS3010 (983.8) o EQ301 o TS3106 (752.6) o EQ345 o TS3107 (752.4) o EQ345 o TS3108 (721.6) o EQ406 o TS3109 (759.8) o EQ472 o TS3110 (865.9) o EQ484 o TS3111 (892.4) o EQ707 o TS3112 (979.2) o EQ777 o TS3113 (1055.7) o EQ862
[ EQ331 ]
C1 ENERGY= 674.4 kJ/mol ( -1458.854686 Hartree) Energy+ZPE= 672.3 kJ/mol ZPE= 0.0174540 CONNECTIONS: o TS2673 (678.2) o EQ244 o TS2732 (684.1) o EQ254 o TS3114 (866.9) o EQ732
[ EQ332 ]
C1 ENERGY= 675.3 kJ/mol ( -1458.854360 Hartree) Energy+ZPE= 671.6 kJ/mol ZPE= 0.0168556 CONNECTIONS: o TS324 (676.9) o EQ1 o TS2281 (758.9) o EQ199 o TS2282 (758.7) o EQ199 o TS2511 (678.5) o EQ219 o TS2941 (710.9) o EQ288 o TS3078 (715.5) o EQ320 o TS3079 (715.3) o EQ320
[ EQ333 ]
C1 ENERGY= 675.6 kJ/mol ( -1458.854234 Hartree) Energy+ZPE= 673.0 kJ/mol ZPE= 0.0172593 CONNECTIONS: o TS183 (828.4) o EQ0 o TS1115 (682.7) o EQ31 o TS2310 (675.8) o EQ200 o TS2624 (678.3) o EQ232 o TS3034 (679.8) o EQ309
[ EQ334 ]
C1 ENERGY= 675.9 kJ/mol ( -1458.854114 Hartree) Energy+ZPE= 675.0 kJ/mol ZPE= 0.0179133 CONNECTIONS: o TS444 (675.9) o EQ2 o TS2038 (680.3) o EQ137 o TS3027 (911.8) o EQ308 o TS3055 (728.6) o EQ312 o TS3056 (728.4) o EQ312 o TS3115 (697.6) o EQ356
[ EQ335 ]
C1 ENERGY= 676.2 kJ/mol ( -1458.853982 Hartree) Energy+ZPE= 673.4 kJ/mol ZPE= 0.0171936 CONNECTIONS: o TS647 (677.2) o EQ7 o TS1449 (681.0) o EQ51 o TS1901 (692.6) o EQ116 o TS2283 (679.3) o EQ199 o TS2612 (682.1) o EQ230 o TS2786 (705.7) o EQ261 o TS3116 (802.5) o EQ394 o TS3117 (822.9) o EQ636
[ EQ336 ]
C1 ENERGY= 676.3 kJ/mol ( -1458.853968 Hartree) Energy+ZPE= 674.6 kJ/mol ZPE= 0.0176194 CONNECTIONS: o TS445 (682.6) o EQ2 o TS1195 (708.6) o EQ34 o TS2578 (735.8) o EQ227 o TS2906 (782.8) o EQ283 o TS2926 (676.3) o EQ286 o TS2957 (678.5) o EQ292 o TS3118 (801.0) o EQ482 o TS3119 (824.0) o EQ511 o UDC112 o
[ EQ337 ]
C1 ENERGY= 676.8 kJ/mol ( -1458.853754 Hartree) Energy+ZPE= 675.3 kJ/mol ZPE= 0.0176868 CONNECTIONS: o TS2860 (677.0) o EQ275 o TS3120 (720.6) o EQ337 o TS3121 (729.1) o EQ359 o TS3122 (818.0) o EQ625 o TS3123 (876.8) o EQ635
[ EQ338 ]
C1 ENERGY= 677.0 kJ/mol ( -1458.853692 Hartree) Energy+ZPE= 675.4 kJ/mol ZPE= 0.0176429 CONNECTIONS: o TS446 (916.0) o EQ2 o TS447 (690.1) o EQ2 o TS771 (719.7) o EQ12 o TS772 (697.4) o EQ12 o TS2202 (712.2) o EQ190 o TS2806 (681.0) o EQ265 o TS2861 (752.7) o EQ275 o TS2862 (677.2) o EQ275 o TS2964 (693.8) o EQ293 o TS2990 (863.6) o EQ295 o TS3087 (694.6) o EQ325 o TS3124 (688.8) o EQ352 o TS3125 (734.9) o EQ359 o TS3126 (729.3) o EQ359 o TS3127 (847.6) o EQ713
[ EQ339 ]
C1 ENERGY= 678.0 kJ/mol ( -1458.853327 Hartree) Energy+ZPE= 677.4 kJ/mol ZPE= 0.0180095 CONNECTIONS: o TS1717 (689.1) o EQ88 o TS2121 (823.2) o EQ160 o TS2361 (679.9) o EQ206 o TS2374 (714.0) o EQ207 o TS2724 (695.0) o EQ253 o TS2725 (694.8) o EQ253 o TS2814 (697.5) o EQ266 o TS3011 (827.4) o EQ301 o TS3128 (710.6) o EQ370 o TS3129 (905.0) o EQ795 o TS3130 (693.6) o DDC179
[ EQ340 ]
Cs ENERGY= 678.4 kJ/mol ( -1458.853157 Hartree) Energy+ZPE= 679.8 kJ/mol ZPE= 0.0187734 CONNECTIONS: o TS1533 (738.0) o EQ58 o TS2807 (687.0) o EQ265 o TS2863 (706.5) o EQ275 o TS2907 (818.2) o EQ283 o TS3131 (770.0) o EQ340 o TS3132 (1002.8) o EQ867
[ EQ341 ]
C1 ENERGY= 678.8 kJ/mol ( -1458.852995 Hartree) Energy+ZPE= 678.7 kJ/mol ZPE= 0.0182275 CONNECTIONS: o TS604 (778.3) o EQ6 o TS773 (767.1) o EQ12 o TS1004 (863.9) o EQ25 o TS1165 (809.1) o EQ33 o TS1166 (705.2) o EQ33 o TS3028 (695.2) o EQ308 o TS3099 (718.5) o EQ328 o TS3133 (1029.3) o EQ341 o TS3134 (866.0) o EQ341 o TS3135 (703.3) o EQ341 o TS3136 (688.4) o EQ341 o TS3137 (830.2) o EQ382 o TS3138 (782.8) o EQ454 o TS3139 (800.7) o EQ465 o TS3140 (883.8) o EQ478 o TS3141 (857.0) o EQ502 o TS3142 (895.6) o EQ530 o TS3143 (964.3) o EQ599 o TS3144 (898.5) o EQ599 o TS3145 (956.3) o EQ793 o TS3146 (931.9) o EQ820 o UDC113 o
[ EQ342 ]
C1 ENERGY= 679.4 kJ/mol ( -1458.852795 Hartree) Energy+ZPE= 675.9 kJ/mol ZPE= 0.0169137 CONNECTIONS: o TS184 (698.2) o EQ0 o TS2406 (827.5) o EQ208 o TS2407 (679.5) o EQ208 o TS2462 (730.8) o EQ215 o TS2487 (706.8) o EQ216 o TS2493 (706.7) o EQ217 o TS2638 (707.1) o EQ236 o TS3147 (697.9) o EQ342 o TS3148 (729.1) o EQ355 o TS3149 (732.0) o EQ360 o TS3150 (706.8) o EQ364 o TS3151 (706.6) o EQ367 o TS3152 (732.4) o EQ384 o TS3153 (739.4) o EQ408 o TS3154 (917.7) o EQ828
[ EQ343 ]
C1 ENERGY= 681.2 kJ/mol ( -1458.852098 Hartree) Energy+ZPE= 679.3 kJ/mol ZPE= 0.0175378 CONNECTIONS: o TS3000 (681.2) o EQ299 o TS3155 (796.7) o EQ399
[ EQ344 ]
C1 ENERGY= 681.3 kJ/mol ( -1458.852050 Hartree) Energy+ZPE= 681.3 kJ/mol ZPE= 0.0182739 CONNECTIONS: o TS185 (760.0) o EQ0 o TS186 (759.9) o EQ0 o TS2965 (690.4) o EQ293 o TS3072 (681.9) o EQ317 o TS3073 (681.7) o EQ317 o TS3156 (745.9) o EQ344 o TS3157 (785.1) o EQ480 o TS3158 (895.0) o EQ707 o TS3159 (866.9) o EQ707 o TS3160 (744.0) o DDC180
[ EQ345 ]
C1 ENERGY= 681.4 kJ/mol ( -1458.852006 Hartree) Energy+ZPE= 679.3 kJ/mol ZPE= 0.0174573 CONNECTIONS: o TS187 (773.8) o EQ0 o TS188 (708.8) o EQ0 o TS2835 (715.5) o EQ268 o TS2891 (688.9) o EQ278 o TS2892 (688.8) o EQ278 o TS3106 (752.6) o EQ330 o TS3107 (752.4) o EQ330
[ EQ346 ]
C1 ENERGY= 681.6 kJ/mol ( -1458.851957 Hartree) Energy+ZPE= 679.5 kJ/mol ZPE= 0.0174389 CONNECTIONS: o TS189 (757.0) o EQ0 o TS190 (756.8) o EQ0 o TS191 (704.3) o EQ0 o TS192 (701.9) o EQ0 o TS2836 (715.6) o EQ268 o TS2851 (705.4) o EQ274 o TS3161 (722.2) o EQ355 o TS3162 (740.4) o EQ379 o TS3163 (714.7) o EQ404 o TS3164 (752.8) o EQ450 o TS3165 (752.9) o EQ472 o TS3166 (815.4) o EQ491 o TS3167 (786.6) o EQ559 o TS3168 (786.9) o EQ560
[ EQ347 ]
C1 ENERGY= 684.8 kJ/mol ( -1458.850739 Hartree) Energy+ZPE= 688.7 kJ/mol ZPE= 0.0197537 CONNECTIONS: o TS1450 (935.7) o EQ51 o TS1486 (729.5) o EQ54 o TS1504 (738.9) o EQ55 o TS1628 (927.1) o EQ72 o TS1629 (826.4) o EQ72 o TS2284 (882.5) o EQ199 o TS2644 (702.4) o EQ239 o TS2966 (914.7) o EQ293 o TS2967 (768.2) o EQ293 o TS3169 (699.4) o EQ347 o TS3170 (689.7) o EQ347 o TS3171 (687.1) o EQ347 o TS3172 (816.8) o EQ350 o TS3173 (766.5) o EQ414 o TS3174 (928.1) o EQ440 o TS3175 (818.2) o EQ543 o TS3176 (987.4) o EQ861 o TS3177 (988.7) o EQ864
[ EQ348 ]
C1 ENERGY= 685.0 kJ/mol ( -1458.850663 Hartree) Energy+ZPE= 683.0 kJ/mol ZPE= 0.0175116 CONNECTIONS: o TS547 (727.8) o EQ4 o TS648 (738.0) o EQ7 o TS1278 (741.0) o EQ37 o TS2463 (755.3) o EQ215 o TS2553 (711.9) o EQ224 o TS2613 (699.2) o EQ230 o TS2847 (695.9) o EQ272 o TS3178 (737.8) o EQ348 o TS3179 (704.0) o EQ352 o TS3180 (832.7) o EQ380 o TS3181 (729.0) o EQ411
[ EQ349 ]
C1 ENERGY= 685.4 kJ/mol ( -1458.850507 Hartree) Energy+ZPE= 686.9 kJ/mol ZPE= 0.0188420 CONNECTIONS: o TS548 (895.8) o EQ4 o TS1437 (728.2) o EQ50 o TS1438 (717.8) o EQ50 o TS1588 (732.9) o EQ68 o TS2645 (732.0) o EQ239 o TS2864 (771.4) o EQ275 o TS3182 (799.6) o EQ350 o TS3183 (713.7) o EQ350 o TS3184 (707.5) o EQ350 o TS3185 (706.7) o EQ350 o TS3186 (719.0) o EQ375 o TS3187 (781.3) o EQ543 o TS3188 (984.9) o EQ855 o TS3189 (989.3) o EQ863
[ EQ350 ]
C1 ENERGY= 685.5 kJ/mol ( -1458.850461 Hartree) Energy+ZPE= 687.0 kJ/mol ZPE= 0.0188312 CONNECTIONS: o TS1342 (799.5) o EQ40 o TS1645 (736.9) o EQ75 o TS2646 (731.8) o EQ239 o TS2704 (927.1) o EQ249 o TS2865 (828.1) o EQ275 o TS2884 (825.1) o EQ277 o TS2917 (886.3) o EQ285 o TS3172 (816.8) o EQ347 o TS3182 (799.6) o EQ349 o TS3183 (713.7) o EQ349 o TS3184 (707.5) o EQ349 o TS3185 (706.7) o EQ349 o TS3190 (719.1) o EQ375 o TS3191 (731.6) o EQ414 o TS3192 (731.5) o EQ414 o TS3193 (830.9) o EQ499 o TS3194 (794.5) o EQ543 o TS3195 (781.1) o EQ543 o TS3196 (798.4) o EQ585 o TS3197 (931.7) o EQ664 o TS3198 (985.1) o EQ856 o UDC114 o
[ EQ351 ]
C1 ENERGY= 688.5 kJ/mol ( -1458.849299 Hartree) Energy+ZPE= 687.4 kJ/mol ZPE= 0.0178450 CONNECTIONS: o TS1279 (708.2) o EQ37 o TS1925 (729.7) o EQ117 o TS2680 (745.1) o EQ247 o TS2681 (744.9) o EQ247
[ EQ352 ]
C1 ENERGY= 688.7 kJ/mol ( -1458.849233 Hartree) Energy+ZPE= 687.5 kJ/mol ZPE= 0.0178106 CONNECTIONS: o TS649 (744.3) o EQ7 o TS650 (744.2) o EQ7 o TS1280 (708.3) o EQ37 o TS3124 (688.8) o EQ338 o TS3179 (704.0) o EQ348
[ EQ353 ]
Cs ENERGY= 690.4 kJ/mol ( -1458.848593 Hartree) Energy+ZPE= 687.2 kJ/mol ZPE= 0.0170554 CONNECTIONS: o TS193 (690.9) o EQ0 o TS3199 (816.6) o