Reaction Routes of
H6C6
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ1644 TS13489
[ EQ0 ]
D6h ENERGY= 0.0 kJ/mol ( -232.2486456 Hartree) Energy+ZPE= 0.0 kJ/mol ZPE= 0.1007427 CONNECTIONS: o TS0 (459.2) o EQ28 o TS1 (403.8) o EQ50 o TS2 (904.4) o EQ50 o TS3 (501.9) o EQ115 o TS4 (507.8) o EQ115 o TS5 (879.7) o EQ275 o TS6 (822.3) o EQ719 o TS7 (681.5) o EQ732 o TS8 (744.9) o EQ738 o UDC0 o
[ EQ1 ]
C2v ENERGY= 150.5 kJ/mol ( -232.1913300 Hartree) Energy+ZPE= 144.2 kJ/mol ZPE= 0.0983415 CONNECTIONS: o TS9 (441.0) o EQ1 o TS10 (584.0) o EQ1 o TS11 (596.3) o EQ1 o TS12 (629.2) o EQ1 o TS13 (877.1) o EQ1 o TS14 (622.8) o EQ2 o TS15 (627.6) o EQ2 o TS16 (782.5) o EQ10 o TS17 (792.4) o EQ10 o TS18 (719.1) o EQ11 o TS19 (699.9) o EQ12 o TS20 (615.7) o EQ25 o TS21 (331.0) o EQ26 o TS22 (852.5) o EQ26 o TS23 (523.5) o EQ28 o TS24 (652.8) o EQ40 o TS25 (667.5) o EQ40 o TS26 (811.8) o EQ50 o TS27 (736.2) o EQ54 o TS28 (748.9) o EQ54 o TS29 (846.6) o EQ54 o TS30 (546.5) o EQ65 o TS31 (553.9) o EQ65 o TS32 (641.4) o EQ65 o TS33 (641.4) o EQ65 o TS34 (711.6) o EQ65 o TS35 (472.1) o EQ68 o TS36 (851.5) o EQ77 o TS37 (918.5) o EQ88 o TS38 (567.4) o EQ91 o TS39 (466.9) o EQ93 o TS40 (588.9) o EQ95 o TS41 (599.1) o EQ95 o TS42 (750.4) o EQ95 o TS43 (563.4) o EQ96 o TS44 (567.8) o EQ96 o TS45 (869.5) o EQ97 o TS46 (721.3) o EQ101 o TS47 (568.5) o EQ107 o TS48 (638.7) o EQ108 o TS49 (739.0) o EQ108 o TS50 (849.0) o EQ111 o TS51 (859.5) o EQ115 o TS52 (789.2) o EQ121 o TS53 (538.2) o EQ152 o TS54 (545.4) o EQ155 o TS55 (524.4) o EQ165 o TS56 (640.8) o EQ204 o TS57 (609.7) o EQ221 o TS58 (612.5) o EQ312 o TS59 (615.1) o EQ312 o TS60 (702.3) o EQ313 o TS61 (769.1) o EQ384 o TS62 (914.8) o EQ441 o TS63 (655.9) o EQ478 o TS64 (629.2) o EQ499 o TS65 (704.0) o EQ507 o TS66 (753.3) o EQ548 o TS67 (769.6) o EQ556 o TS68 (972.7) o EQ739 o TS69 (780.0) o EQ835 o TS70 (791.2) o EQ835 o TS71 (804.0) o EQ858 o TS72 (790.4) o EQ958 o TS73 (827.8) o EQ1008 o TS74 (828.9) o EQ1008 o TS75 (836.8) o EQ1110 o TS76 (584.4) o DDC0 o TS77 (810.8) o DDC1 o TS78 (1125.4) o DDC2 o UDC1 o o UDC2 o o UDC3 o
[ EQ2 ]
C2v ENERGY= 272.0 kJ/mol ( -232.1450419 Hartree) Energy+ZPE= 260.6 kJ/mol ZPE= 0.0964093 CONNECTIONS: o TS14 (622.8) o EQ1 o TS15 (627.6) o EQ1 o TS79 (688.5) o EQ6 o TS80 (713.2) o EQ10 o TS81 (722.2) o EQ10 o TS82 (454.3) o EQ25 o TS83 (672.2) o EQ53 o TS84 (578.8) o EQ68 o TS85 (550.2) o EQ93 o TS86 (693.2) o EQ93 o TS87 (698.5) o EQ95 o TS88 (626.6) o EQ108 o TS89 (718.0) o EQ140 o TS90 (833.7) o EQ170 o TS91 (844.3) o EQ170 o TS92 (862.8) o EQ170 o TS93 (727.4) o EQ196 o TS94 (746.0) o EQ196 o TS95 (602.0) o EQ300 o TS96 (659.8) o EQ328 o TS97 (675.6) o EQ328 o TS98 (798.1) o EQ328 o TS99 (714.1) o EQ427 o TS100 (705.9) o EQ435 o TS101 (624.1) o EQ499 o TS102 (719.5) o EQ584 o TS103 (686.0) o EQ587 o TS104 (647.3) o EQ611 o TS105 (746.7) o EQ616 o TS106 (649.1) o EQ661 o TS107 (752.0) o EQ663 o TS108 (715.3) o EQ787 o TS109 (937.0) o EQ1481 o TS110 (936.1) o EQ1482 o TS111 (653.6) o DDC3 o TS112 (802.2) o DDC4 o UDC4 o o UDC5 o o UDC6 o
[ EQ3 ]
C2h ENERGY= 277.1 kJ/mol ( -232.1430937 Hartree) Energy+ZPE= 263.3 kJ/mol ZPE= 0.0955048 CONNECTIONS: o TS113 (691.9) o EQ3 o TS114 (281.1) o EQ4 o TS115 (587.4) o EQ4 o TS116 (588.9) o EQ4 o TS117 (626.6) o EQ4 o TS118 (626.6) o EQ4 o TS119 (635.1) o EQ4 o TS120 (959.2) o EQ4 o TS121 (711.9) o EQ5 o TS122 (676.2) o EQ9 o TS123 (782.3) o EQ42 o TS124 (1124.3) o EQ43 o TS125 (734.2) o EQ48 o TS126 (739.6) o EQ48 o TS127 (711.6) o EQ56 o TS128 (670.8) o EQ63 o TS129 (705.0) o EQ73 o TS130 (625.0) o EQ123 o TS131 (613.9) o EQ163 o TS132 (580.3) o EQ185 o TS133 (567.8) o EQ199 o TS134 (525.1) o EQ208 o TS135 (640.3) o EQ272 o TS136 (644.3) o EQ272 o TS137 (840.0) o EQ334 o TS138 (807.7) o EQ355 o TS139 (584.9) o EQ414 o TS140 (587.1) o EQ414 o TS141 (641.1) o EQ585 o TS142 (629.1) o EQ586 o TS143 (637.5) o EQ604 o TS144 (651.5) o EQ604 o TS145 (760.3) o EQ617 o TS146 (740.6) o EQ668 o TS147 (966.5) o EQ669 o TS148 (749.4) o EQ818 o TS149 (804.0) o EQ827 o TS150 (973.9) o EQ1039 o TS151 (908.2) o EQ1254 o TS152 (867.8) o EQ1273 o TS153 (866.9) o EQ1282 o TS154 (976.0) o EQ1553 o TS155 (977.9) o EQ1553 o TS156 (991.9) o EQ1555 o TS157 (985.2) o EQ1558 o TS158 (982.5) o EQ1560 o TS159 (982.5) o EQ1560 o TS160 (1000.6) o EQ1562 o TS161 (753.7) o DDC5 o TS162 (862.9) o DDC6 o UDC7 o o UDC8 o o UDC9 o
[ EQ4 ]
C2 ENERGY= 277.2 kJ/mol ( -232.1430660 Hartree) Energy+ZPE= 263.4 kJ/mol ZPE= 0.0954874 CONNECTIONS: o TS114 (281.1) o EQ3 o TS115 (587.4) o EQ3 o TS116 (588.9) o EQ3 o TS117 (626.6) o EQ3 o TS118 (626.6) o EQ3 o TS119 (635.1) o EQ3 o TS120 (959.2) o EQ3 o TS163 (629.5) o EQ4 o TS164 (825.4) o EQ4 o TS165 (685.3) o EQ13 o TS166 (786.9) o EQ35 o TS167 (796.9) o EQ35 o TS168 (809.8) o EQ35 o TS169 (814.6) o EQ35 o TS170 (713.0) o EQ56 o TS171 (669.8) o EQ63 o TS172 (700.1) o EQ78 o TS173 (932.9) o EQ78 o TS174 (943.2) o EQ89 o TS175 (654.7) o EQ99 o TS176 (547.9) o EQ109 o TS177 (686.9) o EQ109 o TS178 (624.3) o EQ123 o TS179 (626.1) o EQ129 o TS180 (706.0) o EQ129 o TS181 (613.2) o EQ170 o TS182 (621.1) o EQ170 o TS183 (872.7) o EQ171 o TS184 (517.0) o EQ180 o TS185 (562.0) o EQ182 o TS186 (580.4) o EQ187 o TS187 (780.0) o EQ246 o TS188 (823.1) o EQ246 o TS189 (640.1) o EQ257 o TS190 (924.4) o EQ274 o TS191 (853.4) o EQ330 o TS192 (795.1) o EQ339 o TS193 (693.6) o EQ368 o TS194 (674.0) o EQ373 o TS195 (799.8) o EQ380 o TS196 (798.4) o EQ383 o TS197 (583.4) o EQ393 o TS198 (794.5) o EQ476 o TS199 (818.8) o EQ476 o TS200 (629.1) o EQ585 o TS201 (641.0) o EQ586 o TS202 (637.5) o EQ605 o TS203 (651.8) o EQ605 o TS204 (780.0) o EQ818 o TS205 (819.6) o EQ1000 o TS206 (819.3) o EQ1002 o TS207 (863.9) o EQ1127 o TS208 (1184.9) o EQ1151 o TS209 (868.8) o EQ1194 o TS210 (912.7) o EQ1251 o TS211 (975.7) o EQ1552 o TS212 (973.6) o EQ1553 o TS213 (974.2) o EQ1553 o TS214 (981.0) o EQ1559 o TS215 (741.9) o DDC7 o TS216 (742.0) o DDC8 o TS217 (947.9) o DDC9 o UDC10 o o UDC11 o
[ EQ5 ]
Cs ENERGY= 284.2 kJ/mol ( -232.1404137 Hartree) Energy+ZPE= 268.7 kJ/mol ZPE= 0.0948337 CONNECTIONS: o TS121 (711.9) o EQ3 o TS218 (651.2) o EQ5 o TS219 (605.8) o EQ6 o TS220 (683.0) o EQ6 o TS221 (693.1) o EQ6 o TS222 (842.7) o EQ10 o TS223 (319.9) o EQ11 o TS224 (650.8) o EQ11 o TS225 (677.4) o EQ11 o TS226 (693.8) o EQ14 o TS227 (638.6) o EQ36 o TS228 (782.4) o EQ44 o TS229 (1146.5) o EQ44 o TS230 (762.4) o EQ47 o TS231 (780.1) o EQ48 o TS232 (779.4) o EQ60 o TS233 (646.6) o EQ74 o TS234 (677.3) o EQ74 o TS235 (677.4) o EQ74 o TS236 (1008.1) o EQ81 o TS237 (718.7) o EQ119 o TS238 (806.9) o EQ129 o TS239 (709.4) o EQ132 o TS240 (705.6) o EQ134 o TS241 (485.8) o EQ147 o TS242 (487.7) o EQ157 o TS243 (842.4) o EQ157 o TS244 (514.4) o EQ164 o TS245 (872.1) o EQ164 o TS246 (873.3) o EQ164 o TS247 (666.2) o EQ167 o TS248 (726.7) o EQ171 o TS249 (828.5) o EQ203 o TS250 (563.9) o EQ239 o TS251 (764.6) o EQ242 o TS252 (714.9) o EQ257 o TS253 (687.2) o EQ310 o TS254 (613.5) o EQ337 o TS255 (604.2) o EQ353 o TS256 (653.8) o EQ417 o TS257 (599.1) o EQ474 o TS258 (599.4) o EQ474 o TS259 (936.3) o EQ474 o TS260 (936.3) o EQ474 o TS261 (943.9) o EQ474 o TS262 (641.8) o EQ490 o TS263 (620.4) o EQ491 o TS264 (632.0) o EQ516 o TS265 (940.9) o EQ516 o TS266 (652.2) o EQ627 o TS267 (656.8) o EQ627 o TS268 (1005.0) o EQ629 o TS269 (1028.6) o EQ629 o TS270 (1002.2) o EQ639 o TS271 (648.3) o EQ655 o TS272 (650.3) o EQ655 o TS273 (704.1) o EQ755 o TS274 (969.1) o EQ806 o TS275 (1058.5) o EQ1013 o TS276 (998.9) o EQ1118 o TS277 (1000.5) o EQ1130 o TS278 (999.3) o EQ1132 o TS279 (1062.9) o EQ1133 o TS280 (1000.8) o EQ1139 o TS281 (842.8) o EQ1201 o TS282 (872.4) o EQ1213 o TS283 (855.1) o EQ1260 o TS284 (1118.0) o EQ1307 o TS285 (1078.6) o EQ1329 o TS286 (914.8) o EQ1338 o TS287 (916.8) o EQ1338 o TS288 (915.7) o EQ1344 o TS289 (915.8) o EQ1344 o TS290 (921.7) o EQ1353 o TS291 (947.9) o EQ1429 o TS292 (952.0) o EQ1434 o TS293 (948.2) o EQ1445 o TS294 (947.3) o EQ1450 o TS295 (956.2) o EQ1547 o TS296 (1004.4) o EQ1581 o TS297 (1015.3) o EQ1583 o TS298 (1005.6) o EQ1586 o TS299 (728.5) o DDC10 o TS300 (735.6) o DDC11 o TS301 (762.0) o DDC12 o TS302 (768.5) o DDC13 o TS303 (769.0) o DDC14 o TS304 (841.3) o DDC15 o UDC12 o o UDC13 o o UDC14 o o UDC15 o o UDC16 o
[ EQ6 ]
Cs ENERGY= 285.2 kJ/mol ( -232.1400078 Hartree) Energy+ZPE= 270.4 kJ/mol ZPE= 0.0951122 CONNECTIONS: o TS79 (688.5) o EQ2 o TS219 (605.8) o EQ5 o TS220 (683.0) o EQ5 o TS221 (693.1) o EQ5 o TS305 (689.9) o EQ6 o TS306 (691.4) o EQ6 o TS307 (708.7) o EQ6 o TS308 (1004.2) o EQ6 o TS309 (718.9) o EQ11 o TS310 (321.3) o EQ12 o TS311 (653.2) o EQ12 o TS312 (657.4) o EQ12 o TS313 (657.4) o EQ12 o TS314 (691.1) o EQ14 o TS315 (523.3) o EQ25 o TS316 (640.2) o EQ29 o TS317 (733.2) o EQ29 o TS318 (1007.8) o EQ34 o TS319 (1007.8) o EQ34 o TS320 (1080.2) o EQ34 o TS321 (665.4) o EQ36 o TS322 (700.2) o EQ41 o TS323 (715.3) o EQ41 o TS324 (669.4) o EQ44 o TS325 (791.9) o EQ44 o TS326 (714.5) o EQ47 o TS327 (765.1) o EQ47 o TS328 (946.9) o EQ60 o TS329 (713.1) o EQ68 o TS330 (624.4) o EQ74 o TS331 (751.1) o EQ80 o TS332 (702.9) o EQ81 o TS333 (776.2) o EQ94 o TS334 (658.7) o EQ101 o TS335 (938.7) o EQ101 o TS336 (702.3) o EQ102 o TS337 (757.2) o EQ124 o TS338 (971.2) o EQ124 o TS339 (800.9) o EQ126 o TS340 (851.6) o EQ136 o TS341 (515.9) o EQ152 o TS342 (872.9) o EQ152 o TS343 (489.5) o EQ154 o TS344 (843.1) o EQ154 o TS345 (488.8) o EQ161 o TS346 (668.8) o EQ171 o TS347 (732.0) o EQ246 o TS348 (572.9) o EQ247 o TS349 (861.2) o EQ247 o TS350 (1192.7) o EQ247 o TS351 (689.2) o EQ304 o TS352 (623.7) o EQ345 o TS353 (603.0) o EQ354 o TS354 (612.5) o EQ355 o TS355 (886.0) o EQ355 o TS356 (900.7) o EQ382 o TS357 (633.1) o EQ466 o TS358 (633.1) o EQ466 o TS359 (598.1) o EQ474 o TS360 (938.4) o EQ474 o TS361 (939.9) o EQ474 o TS362 (944.1) o EQ474 o TS363 (827.4) o EQ477 o TS364 (714.9) o EQ495 o TS365 (638.4) o EQ615 o TS366 (646.0) o EQ631 o TS367 (647.1) o EQ631 o TS368 (1008.4) o EQ639 o TS369 (653.9) o EQ674 o TS370 (659.6) o EQ674 o TS371 (671.9) o EQ718 o TS372 (683.9) o EQ718 o TS373 (919.8) o EQ719 o TS374 (679.9) o EQ724 o TS375 (701.1) o EQ737 o TS376 (872.6) o EQ796 o TS377 (751.1) o EQ815 o TS378 (1197.0) o EQ1011 o TS379 (984.9) o EQ1037 o TS380 (826.9) o EQ1086 o TS381 (1068.7) o EQ1132 o TS382 (844.3) o EQ1183 o TS383 (873.8) o EQ1183 o TS384 (853.6) o EQ1294 o TS385 (859.8) o EQ1311 o TS386 (861.0) o EQ1311 o TS387 (886.9) o EQ1313 o TS388 (890.0) o EQ1313 o TS389 (862.4) o EQ1335 o TS390 (942.7) o EQ1429 o TS391 (950.2) o EQ1429 o TS392 (944.9) o EQ1437 o TS393 (954.1) o EQ1458 o TS394 (1154.0) o EQ1513 o TS395 (953.9) o EQ1528 o TS396 (942.7) o EQ1530 o TS397 (1156.5) o EQ1531 o TS398 (1255.8) o EQ1531 o TS399 (994.8) o EQ1571 o TS400 (998.7) o EQ1571 o TS401 (995.5) o EQ1572 o TS402 (1000.5) o EQ1572 o TS403 (1007.3) o EQ1575 o TS404 (1022.9) o EQ1575 o TS405 (999.6) o EQ1576 o TS406 (999.8) o EQ1578 o TS407 (1000.2) o EQ1579 o TS408 (1006.4) o EQ1580 o TS409 (1004.2) o EQ1584 o TS410 (1024.7) o EQ1593 o TS411 (713.2) o DDC16 o TS412 (733.7) o DDC17 o TS413 (761.2) o DDC18 o TS414 (766.4) o DDC19 o TS415 (784.7) o DDC20 o TS416 (795.2) o DDC21 o TS417 (813.0) o DDC22 o TS418 (829.5) o DDC23 o TS419 (854.7) o DDC24 o TS420 (873.5) o DDC25 o TS421 (901.7) o DDC26 o UDC17 o o UDC18 o o UDC19 o o UDC20 o o UDC21 o
[ EQ7 ]
D3 ENERGY= 291.7 kJ/mol ( -232.1375515 Hartree) Energy+ZPE= 277.8 kJ/mol ZPE= 0.0954497 CONNECTIONS: o TS422 (291.7) o EQ7 o TS423 (721.9) o EQ16 o TS424 (1004.6) o EQ782 o UDC22 o
[ EQ8 ]
D3 ENERGY= 291.7 kJ/mol ( -232.1375503 Hartree) Energy+ZPE= 277.7 kJ/mol ZPE= 0.0954238 CONNECTIONS: o TS425 (721.9) o EQ16 o TS426 (721.9) o EQ17 o TS427 (620.1) o EQ168 o TS428 (620.1) o EQ169 o TS429 (523.6) o EQ237 o TS430 (569.5) o EQ237 o TS431 (569.5) o EQ237 o TS432 (798.9) o DDC27 o TS433 (798.9) o DDC28 o UDC23 o
[ EQ9 ]
Cs ENERGY= 294.1 kJ/mol ( -232.1366139 Hartree) Energy+ZPE= 278.6 kJ/mol ZPE= 0.0948359 CONNECTIONS: o TS122 (676.2) o EQ3 o TS434 (505.4) o EQ9 o TS435 (598.9) o EQ9 o TS436 (657.8) o EQ9 o TS437 (861.4) o EQ9 o TS438 (867.5) o EQ9 o TS439 (933.6) o EQ9 o TS440 (936.9) o EQ9 o TS441 (331.5) o EQ13 o TS442 (610.9) o EQ13 o TS443 (656.3) o EQ13 o TS444 (658.7) o EQ13 o TS445 (662.5) o EQ13 o TS446 (611.0) o EQ15 o TS447 (620.0) o EQ17 o TS448 (626.3) o EQ22 o TS449 (665.4) o EQ42 o TS450 (684.2) o EQ42 o TS451 (654.4) o EQ43 o TS452 (711.7) o EQ43 o TS453 (679.1) o EQ45 o TS454 (692.6) o EQ53 o TS455 (655.9) o EQ76 o TS456 (675.4) o EQ76 o TS457 (933.6) o EQ76 o TS458 (750.9) o EQ131 o TS459 (858.8) o EQ136 o TS460 (590.3) o EQ253 o TS461 (631.0) o EQ256 o TS462 (614.5) o EQ257 o TS463 (641.3) o EQ272 o TS464 (554.0) o EQ304 o TS465 (555.3) o EQ304 o TS466 (553.6) o EQ310 o TS467 (554.1) o EQ310 o TS468 (866.5) o EQ321 o TS469 (773.1) o EQ328 o TS470 (808.2) o EQ328 o TS471 (764.7) o EQ376 o TS472 (935.1) o EQ376 o TS473 (626.6) o EQ394 o TS474 (622.0) o EQ417 o TS475 (622.0) o EQ417 o TS476 (622.0) o EQ417 o TS477 (970.5) o EQ417 o TS478 (618.1) o EQ437 o TS479 (622.5) o EQ453 o TS480 (657.4) o EQ678 o TS481 (661.7) o EQ692 o TS482 (665.5) o EQ692 o TS483 (983.5) o EQ754 o TS484 (1004.5) o EQ792 o TS485 (787.6) o EQ878 o TS486 (1194.8) o EQ1132 o TS487 (934.0) o EQ1380 o TS488 (932.1) o EQ1382 o TS489 (930.3) o EQ1391 o TS490 (960.7) o EQ1508 o TS491 (960.7) o EQ1508 o TS492 (960.6) o EQ1509 o TS493 (961.3) o EQ1509 o TS494 (964.7) o EQ1513 o TS495 (959.2) o EQ1529 o TS496 (705.3) o DDC29 o TS497 (737.4) o DDC30 o TS498 (770.9) o DDC31 o TS499 (786.6) o DDC32 o TS500 (789.3) o DDC33 o TS501 (796.7) o DDC34 o TS502 (967.3) o DDC35 o UDC24 o o UDC25 o o UDC26 o o UDC27 o
[ EQ10 ]
Cs ENERGY= 298.2 kJ/mol ( -232.1350838 Hartree) Energy+ZPE= 282.5 kJ/mol ZPE= 0.0947555 CONNECTIONS: o TS16 (782.5) o EQ1 o TS17 (792.4) o EQ1 o TS80 (713.2) o EQ2 o TS81 (722.2) o EQ2 o TS222 (842.7) o EQ5 o TS503 (716.1) o EQ10 o TS504 (680.2) o EQ11 o TS505 (954.5) o EQ12 o TS506 (644.4) o EQ13 o TS507 (326.6) o EQ14 o TS508 (637.2) o EQ30 o TS509 (677.2) o EQ35 o TS510 (777.6) o EQ35 o TS511 (792.9) o EQ35 o TS512 (818.9) o EQ35 o TS513 (634.7) o EQ40 o TS514 (788.1) o EQ42 o TS515 (582.3) o EQ62 o TS516 (770.0) o EQ62 o TS517 (655.8) o EQ71 o TS518 (779.9) o EQ71 o TS519 (683.2) o EQ81 o TS520 (968.4) o EQ108 o TS521 (756.1) o EQ145 o TS522 (500.3) o EQ155 o TS523 (502.2) o EQ181 o TS524 (534.3) o EQ181 o TS525 (571.5) o EQ199 o TS526 (602.3) o EQ224 o TS527 (567.0) o EQ263 o TS528 (689.6) o EQ263 o TS529 (771.4) o EQ309 o TS530 (790.7) o EQ329 o TS531 (582.5) o EQ353 o TS532 (707.4) o EQ368 o TS533 (763.8) o EQ408 o TS534 (622.3) o EQ409 o TS535 (733.3) o EQ409 o TS536 (591.6) o EQ414 o TS537 (592.5) o EQ414 o TS538 (844.7) o EQ414 o TS539 (909.4) o EQ437 o TS540 (637.9) o EQ495 o TS541 (633.8) o EQ496 o TS542 (789.4) o EQ521 o TS543 (802.9) o EQ521 o TS544 (648.9) o EQ616 o TS545 (716.4) o EQ616 o TS546 (643.3) o EQ629 o TS547 (848.5) o EQ629 o TS548 (689.0) o EQ644 o TS549 (934.2) o EQ653 o TS550 (650.4) o EQ663 o TS551 (650.3) o EQ667 o TS552 (654.6) o EQ670 o TS553 (694.6) o EQ717 o TS554 (688.9) o EQ724 o TS555 (955.8) o EQ790 o TS556 (742.7) o EQ816 o TS557 (765.8) o EQ831 o TS558 (779.5) o EQ831 o TS559 (890.0) o EQ839 o TS560 (793.8) o EQ858 o TS561 (1017.5) o EQ946 o TS562 (972.2) o EQ1008 o TS563 (872.2) o EQ1181 o TS564 (846.0) o EQ1222 o TS565 (892.1) o EQ1227 o TS566 (914.4) o EQ1275 o TS567 (925.8) o EQ1465 o TS568 (965.3) o EQ1540 o TS569 (977.5) o EQ1548 o TS570 (625.6) o DDC36 o TS571 (728.0) o DDC37 o TS572 (774.6) o DDC38 o TS573 (784.8) o DDC39 o TS574 (800.4) o DDC40 o TS575 (813.5) o DDC41 o TS576 (817.8) o DDC42 o TS577 (847.3) o DDC43 o TS578 (862.1) o DDC44 o TS579 (867.9) o DDC45 o TS580 (920.3) o DDC46 o UDC28 o o UDC29 o o UDC30 o o UDC31 o o UDC32 o o UDC33 o
[ EQ11 ]
C1 ENERGY= 299.3 kJ/mol ( -232.1346414 Hartree) Energy+ZPE= 283.4 kJ/mol ZPE= 0.0946993 CONNECTIONS: o TS18 (719.1) o EQ1 o TS223 (319.9) o EQ5 o TS224 (650.8) o EQ5 o TS225 (677.4) o EQ5 o TS309 (718.9) o EQ6 o TS504 (680.2) o EQ10 o TS581 (300.0) o EQ11 o TS582 (503.3) o EQ11 o TS583 (652.6) o EQ11 o TS584 (697.0) o EQ11 o TS585 (761.6) o EQ11 o TS586 (688.5) o EQ12 o TS587 (698.0) o EQ12 o TS588 (697.7) o EQ14 o TS589 (851.0) o EQ26 o TS590 (477.9) o EQ34 o TS591 (662.1) o EQ34 o TS592 (686.7) o EQ34 o TS593 (1009.6) o EQ34 o TS594 (1020.7) o EQ34 o TS595 (1025.7) o EQ34 o TS596 (688.4) o EQ41 o TS597 (720.4) o EQ41 o TS598 (664.7) o EQ47 o TS599 (963.6) o EQ48 o TS600 (875.8) o EQ60 o TS601 (944.0) o EQ60 o TS602 (578.4) o EQ74 o TS603 (648.8) o EQ74 o TS604 (670.5) o EQ74 o TS605 (671.1) o EQ74 o TS606 (865.0) o EQ74 o TS607 (612.3) o EQ81 o TS608 (716.9) o EQ95 o TS609 (876.9) o EQ122 o TS610 (943.8) o EQ122 o TS611 (812.9) o EQ123 o TS612 (745.2) o EQ124 o TS613 (801.1) o EQ124 o TS614 (765.0) o EQ126 o TS615 (719.3) o EQ139 o TS616 (687.5) o EQ149 o TS617 (855.0) o EQ158 o TS618 (500.4) o EQ175 o TS619 (677.0) o EQ183 o TS620 (502.9) o EQ188 o TS621 (966.5) o EQ188 o TS622 (529.2) o EQ189 o TS623 (529.5) o EQ189 o TS624 (713.2) o EQ194 o TS625 (862.7) o EQ197 o TS626 (959.8) o EQ197 o TS627 (570.3) o EQ202 o TS628 (827.5) o EQ203 o TS629 (720.2) o EQ229 o TS630 (570.1) o EQ250 o TS631 (675.6) o EQ250 o TS632 (717.3) o EQ272 o TS633 (611.2) o EQ331 o TS634 (613.6) o EQ357 o TS635 (696.6) o EQ375 o TS636 (893.1) o EQ382 o TS637 (861.7) o EQ441 o TS638 (613.8) o EQ474 o TS639 (947.7) o EQ474 o TS640 (604.0) o EQ491 o TS641 (617.1) o EQ491 o TS642 (641.9) o EQ495 o TS643 (650.4) o EQ495 o TS644 (637.3) o EQ518 o TS645 (786.0) o EQ552 o TS646 (876.3) o EQ552 o TS647 (704.9) o EQ622 o TS648 (1005.0) o EQ622 o TS649 (1015.9) o EQ622 o TS650 (642.1) o EQ627 o TS651 (1000.5) o EQ639 o TS652 (645.9) o EQ652 o TS653 (647.3) o EQ655 o TS654 (657.4) o EQ655 o TS655 (1022.7) o EQ666 o TS656 (671.2) o EQ717 o TS657 (685.8) o EQ717 o TS658 (1041.1) o EQ721 o TS659 (854.8) o EQ776 o TS660 (814.5) o EQ844 o TS661 (801.1) o EQ1000 o TS662 (802.1) o EQ1002 o TS663 (1006.2) o EQ1151 o TS664 (955.4) o EQ1155 o TS665 (1017.6) o EQ1180 o TS666 (1194.2) o EQ1214 o TS667 (877.7) o EQ1215 o TS668 (878.9) o EQ1230 o TS669 (878.0) o EQ1243 o TS670 (850.1) o EQ1260 o TS671 (856.1) o EQ1260 o TS672 (862.2) o EQ1268 o TS673 (852.0) o EQ1270 o TS674 (878.3) o EQ1271 o TS675 (882.2) o EQ1277 o TS676 (882.5) o EQ1293 o TS677 (915.5) o EQ1304 o TS678 (923.0) o EQ1378 o TS679 (912.0) o EQ1381 o TS680 (1155.5) o EQ1514 o TS681 (937.5) o EQ1528 o TS682 (941.8) o EQ1528 o TS683 (1009.6) o EQ1528 o TS684 (946.2) o EQ1534 o TS685 (938.8) o EQ1536 o TS686 (940.7) o EQ1539 o TS687 (946.0) o EQ1539 o TS688 (1001.6) o EQ1581 o TS689 (1009.4) o EQ1581 o TS690 (776.3) o DDC47 o TS691 (793.9) o DDC48 o TS692 (839.8) o DDC49 o TS693 (853.9) o DDC50 o TS694 (861.1) o DDC51 o TS695 (862.7) o DDC52 o TS696 (887.7) o DDC53 o UDC34 o o UDC35 o o UDC36 o o UDC37 o o UDC38 o o UDC39 o o UDC40 o
[ EQ12 ]
C1 ENERGY= 301.4 kJ/mol ( -232.1338579 Hartree) Energy+ZPE= 286.8 kJ/mol ZPE= 0.0951645 CONNECTIONS: o TS19 (699.9) o EQ1 o TS310 (321.3) o EQ6 o TS311 (653.2) o EQ6 o TS312 (657.4) o EQ6 o TS313 (657.4) o EQ6 o TS505 (954.5) o EQ10 o TS586 (688.5) o EQ11 o TS587 (698.0) o EQ11 o TS697 (720.3) o EQ12 o TS698 (775.7) o EQ12 o TS699 (804.8) o EQ12 o TS700 (704.0) o EQ26 o TS701 (963.3) o EQ28 o TS702 (444.6) o EQ31 o TS703 (509.0) o EQ34 o TS704 (673.7) o EQ34 o TS705 (699.8) o EQ41 o TS706 (663.8) o EQ47 o TS707 (737.3) o EQ47 o TS708 (666.8) o EQ48 o TS709 (680.4) o EQ48 o TS710 (813.3) o EQ48 o TS711 (1158.0) o EQ48 o TS712 (503.2) o EQ50 o TS713 (531.2) o EQ50 o TS714 (574.2) o EQ54 o TS715 (702.5) o EQ54 o TS716 (650.4) o EQ60 o TS717 (872.6) o EQ70 o TS718 (734.1) o EQ71 o TS719 (765.0) o EQ75 o TS720 (757.7) o EQ80 o TS721 (590.6) o EQ81 o TS722 (650.0) o EQ81 o TS723 (667.5) o EQ81 o TS724 (680.5) o EQ81 o TS725 (470.0) o EQ91 o TS726 (485.3) o EQ96 o TS727 (830.6) o EQ96 o TS728 (740.0) o EQ112 o TS729 (737.8) o EQ121 o TS730 (815.3) o EQ121 o TS731 (533.3) o EQ122 o TS732 (661.2) o EQ141 o TS733 (577.6) o EQ149 o TS734 (502.3) o EQ179 o TS735 (575.6) o EQ197 o TS736 (628.7) o EQ197 o TS737 (802.2) o EQ197 o TS738 (955.1) o EQ197 o TS739 (808.9) o EQ204 o TS740 (592.8) o EQ276 o TS741 (885.8) o EQ284 o TS742 (907.2) o EQ285 o TS743 (826.5) o EQ355 o TS744 (613.0) o EQ356 o TS745 (863.2) o EQ367 o TS746 (612.9) o EQ384 o TS747 (614.8) o EQ386 o TS748 (814.5) o EQ401 o TS749 (816.5) o EQ408 o TS750 (821.5) o EQ477 o TS751 (866.8) o EQ482 o TS752 (603.3) o EQ491 o TS753 (630.8) o EQ491 o TS754 (639.3) o EQ494 o TS755 (937.9) o EQ499 o TS756 (909.1) o EQ516 o TS757 (658.8) o EQ518 o TS758 (864.4) o EQ520 o TS759 (859.5) o EQ524 o TS760 (810.7) o EQ531 o TS761 (625.6) o EQ553 o TS762 (713.0) o EQ553 o TS763 (715.7) o EQ553 o TS764 (687.7) o EQ598 o TS765 (737.3) o EQ598 o TS766 (700.1) o EQ601 o TS767 (736.9) o EQ601 o TS768 (756.1) o EQ602 o TS769 (790.6) o EQ607 o TS770 (720.5) o EQ622 o TS771 (647.0) o EQ631 o TS772 (653.8) o EQ631 o TS773 (714.2) o EQ639 o TS774 (658.6) o EQ674 o TS775 (959.2) o EQ696 o TS776 (864.2) o EQ701 o TS777 (701.0) o EQ712 o TS778 (784.5) o EQ719 o TS779 (780.8) o EQ720 o TS780 (679.3) o EQ724 o TS781 (1126.4) o EQ728 o TS782 (707.6) o EQ729 o TS783 (775.1) o EQ750 o TS784 (779.4) o EQ750 o TS785 (875.3) o EQ751 o TS786 (869.7) o EQ768 o TS787 (871.2) o EQ778 o TS788 (805.3) o EQ833 o TS789 (900.6) o EQ972 o TS790 (890.7) o EQ1161 o TS791 (954.2) o EQ1179 o TS792 (850.1) o EQ1183 o TS793 (864.3) o EQ1351 o TS794 (945.0) o EQ1362 o TS795 (902.4) o EQ1424 o TS796 (906.6) o EQ1426 o TS797 (891.8) o EQ1449 o TS798 (891.8) o EQ1449 o TS799 (909.0) o EQ1459 o TS800 (1014.6) o EQ1516 o TS801 (937.5) o EQ1528 o TS802 (937.5) o EQ1528 o TS803 (948.0) o EQ1539 o TS804 (964.1) o EQ1546 o TS805 (1001.0) o EQ1580 o TS806 (1034.1) o EQ1617 o TS807 (737.9) o DDC54 o TS808 (744.5) o DDC55 o TS809 (761.4) o DDC56 o TS810 (826.3) o DDC57 o TS811 (886.2) o DDC58 o UDC41 o o UDC42 o o UDC43 o
[ EQ13 ]
Cs ENERGY= 304.5 kJ/mol ( -232.1326696 Hartree) Energy+ZPE= 288.9 kJ/mol ZPE= 0.0948199 CONNECTIONS: o TS165 (685.3) o EQ4 o TS441 (331.5) o EQ9 o TS442 (610.9) o EQ9 o TS443 (656.3) o EQ9 o TS444 (658.7) o EQ9 o TS445 (662.5) o EQ9 o TS506 (644.4) o EQ10 o TS812 (508.7) o EQ13 o TS813 (607.9) o EQ13 o TS814 (664.5) o EQ13 o TS815 (772.0) o EQ13 o TS816 (860.0) o EQ13 o TS817 (928.6) o EQ13 o TS818 (942.4) o EQ13 o TS819 (729.5) o EQ14 o TS820 (463.1) o EQ21 o TS821 (636.4) o EQ42 o TS822 (666.4) o EQ42 o TS823 (899.2) o EQ42 o TS824 (692.1) o EQ43 o TS825 (792.1) o EQ43 o TS826 (726.9) o EQ45 o TS827 (633.0) o EQ48 o TS828 (977.1) o EQ48 o TS829 (515.8) o EQ64 o TS830 (716.6) o EQ65 o TS831 (507.7) o EQ66 o TS832 (653.6) o EQ66 o TS833 (618.9) o EQ67 o TS834 (584.7) o EQ76 o TS835 (597.6) o EQ76 o TS836 (641.2) o EQ76 o TS837 (652.3) o EQ76 o TS838 (680.4) o EQ76 o TS839 (928.3) o EQ76 o TS840 (939.0) o EQ76 o TS841 (829.4) o EQ85 o TS842 (867.3) o EQ88 o TS843 (713.2) o EQ140 o TS844 (933.8) o EQ152 o TS845 (584.7) o EQ202 o TS846 (942.3) o EQ224 o TS847 (625.4) o EQ251 o TS848 (692.9) o EQ260 o TS849 (593.2) o EQ284 o TS850 (919.3) o EQ304 o TS851 (924.3) o EQ304 o TS852 (773.5) o EQ305 o TS853 (922.1) o EQ310 o TS854 (953.6) o EQ310 o TS855 (589.4) o EQ312 o TS856 (654.3) o EQ328 o TS857 (562.7) o EQ338 o TS858 (563.5) o EQ338 o TS859 (566.7) o EQ338 o TS860 (813.6) o EQ367 o TS861 (945.7) o EQ367 o TS862 (564.9) o EQ375 o TS863 (766.6) o EQ376 o TS864 (799.0) o EQ376 o TS865 (814.6) o EQ376 o TS866 (805.2) o EQ380 o TS867 (735.7) o EQ390 o TS868 (885.3) o EQ390 o TS869 (672.6) o EQ391 o TS870 (629.2) o EQ464 o TS871 (592.5) o EQ465 o TS872 (603.5) o EQ465 o TS873 (873.2) o EQ580 o TS874 (676.0) o EQ600 o TS875 (676.2) o EQ600 o TS876 (969.6) o EQ653 o TS877 (653.6) o EQ677 o TS878 (653.6) o EQ678 o TS879 (653.6) o EQ678 o TS880 (923.5) o EQ687 o TS881 (659.4) o EQ692 o TS882 (921.5) o EQ692 o TS883 (977.4) o EQ696 o TS884 (801.7) o EQ930 o TS885 (854.8) o EQ1214 o TS886 (858.8) o EQ1319 o TS887 (931.5) o EQ1371 o TS888 (932.6) o EQ1386 o TS889 (939.2) o EQ1404 o TS890 (940.5) o EQ1415 o TS891 (915.4) o EQ1494 o TS892 (927.8) o EQ1499 o TS893 (929.9) o EQ1503 o TS894 (921.7) o EQ1506 o TS895 (954.4) o EQ1507 o TS896 (957.8) o EQ1507 o TS897 (964.9) o EQ1514 o TS898 (978.6) o EQ1516 o TS899 (968.9) o EQ1520 o TS900 (930.7) o EQ1522 o TS901 (933.4) o EQ1522 o TS902 (977.5) o EQ1524 o TS903 (968.4) o EQ1526 o TS904 (974.4) o EQ1531 o TS905 (626.3) o DDC59 o TS906 (710.4) o DDC60 o TS907 (779.4) o DDC61 o TS908 (805.1) o DDC62 o TS909 (811.6) o DDC63 o TS910 (864.0) o DDC64 o TS911 (964.6) o DDC65 o TS912 (1228.2) o DDC66 o UDC44 o o UDC45 o o UDC46 o o UDC47 o
[ EQ14 ]
C1 ENERGY= 310.9 kJ/mol ( -232.1302251 Hartree) Energy+ZPE= 294.4 kJ/mol ZPE= 0.0944742 CONNECTIONS: o TS226 (693.8) o EQ5 o TS314 (691.1) o EQ6 o TS507 (326.6) o EQ10 o TS588 (697.7) o EQ11 o TS819 (729.5) o EQ13 o TS913 (312.9) o EQ14 o TS914 (700.9) o EQ14 o TS915 (706.7) o EQ14 o TS916 (730.0) o EQ14 o TS917 (846.0) o EQ14 o TS918 (481.0) o EQ23 o TS919 (656.8) o EQ23 o TS920 (670.2) o EQ33 o TS921 (683.2) o EQ35 o TS922 (705.9) o EQ35 o TS923 (725.2) o EQ47 o TS924 (773.4) o EQ47 o TS925 (615.9) o EQ62 o TS926 (672.9) o EQ62 o TS927 (934.1) o EQ69 o TS928 (691.8) o EQ74 o TS929 (791.1) o EQ119 o TS930 (866.4) o EQ130 o TS931 (747.9) o EQ142 o TS932 (527.5) o EQ181 o TS933 (573.3) o EQ182 o TS934 (511.1) o EQ195 o TS935 (544.9) o EQ213 o TS936 (513.1) o EQ217 o TS937 (545.1) o EQ218 o TS938 (700.0) o EQ300 o TS939 (680.9) o EQ305 o TS940 (621.5) o EQ354 o TS941 (946.8) o EQ375 o TS942 (584.4) o EQ393 o TS943 (585.5) o EQ393 o TS944 (944.8) o EQ410 o TS945 (608.9) o EQ415 o TS946 (626.6) o EQ428 o TS947 (632.5) o EQ458 o TS948 (626.6) o EQ506 o TS949 (810.7) o EQ591 o TS950 (1007.7) o EQ591 o TS951 (780.3) o EQ611 o TS952 (648.2) o EQ648 o TS953 (764.1) o EQ661 o TS954 (650.2) o EQ666 o TS955 (652.3) o EQ670 o TS956 (665.8) o EQ670 o TS957 (665.8) o EQ670 o TS958 (687.4) o EQ718 o TS959 (905.8) o EQ766 o TS960 (845.2) o EQ1220 o TS961 (845.5) o EQ1221 o TS962 (845.5) o EQ1222 o TS963 (932.8) o EQ1367 o TS964 (1022.6) o EQ1594 o TS965 (749.5) o DDC67 o TS966 (769.6) o DDC68 o TS967 (793.2) o DDC69 o TS968 (794.1) o DDC70 o TS969 (805.8) o DDC71 o TS970 (815.7) o DDC72 o TS971 (824.4) o DDC73 o TS972 (830.9) o DDC74 o TS973 (835.9) o DDC75 o TS974 (838.1) o DDC76 o TS975 (872.3) o DDC77 o TS976 (885.3) o DDC78 o TS977 (904.8) o DDC79 o TS978 (1057.2) o DDC80 o UDC48 o o UDC49 o o UDC50 o o UDC51 o
[ EQ15 ]
C2h ENERGY= 318.9 kJ/mol ( -232.1272006 Hartree) Energy+ZPE= 301.1 kJ/mol ZPE= 0.0939673 CONNECTIONS: o TS446 (611.0) o EQ9 o TS979 (720.0) o EQ16 o TS980 (347.0) o EQ25 o TS981 (680.7) o EQ45 o TS982 (599.3) o EQ257 o TS983 (610.6) o EQ312 o TS984 (610.5) o EQ321 o TS985 (722.7) o EQ336 o TS986 (630.8) o EQ580 o TS987 (643.6) o EQ580 o TS988 (720.5) o DDC81 o TS989 (829.2) o DDC82
[ EQ16 ]
C1 ENERGY= 320.1 kJ/mol ( -232.1267234 Hartree) Energy+ZPE= 302.9 kJ/mol ZPE= 0.0941886 CONNECTIONS: o TS423 (721.9) o EQ7 o TS425 (721.9) o EQ8 o TS979 (720.0) o EQ15 o TS990 (750.0) o EQ29 o TS991 (657.7) o EQ257 o TS992 (654.9) o EQ283 o TS993 (706.4) o EQ283 o TS994 (726.6) o EQ322 o TS995 (604.8) o EQ332 o TS996 (606.3) o EQ392 o TS997 (813.5) o EQ396 o TS998 (603.6) o EQ492 o TS999 (628.8) o EQ532 o TS1000 (802.6) o EQ877 o TS1001 (724.8) o DDC83 o TS1002 (756.6) o DDC84 o UDC52 o o UDC53 o
[ EQ17 ]
C1 ENERGY= 320.1 kJ/mol ( -232.1267229 Hartree) Energy+ZPE= 302.8 kJ/mol ZPE= 0.0941526 CONNECTIONS: o TS426 (721.9) o EQ8 o TS447 (620.0) o EQ9 o TS1003 (320.1) o EQ17 o TS1004 (729.7) o EQ25 o TS1005 (668.6) o EQ35 o TS1006 (737.5) o EQ38 o TS1007 (757.7) o EQ38 o TS1008 (782.9) o EQ130 o TS1009 (779.6) o EQ138 o TS1010 (888.9) o EQ144 o TS1011 (578.7) o EQ168 o TS1012 (587.9) o EQ196 o TS1013 (658.2) o EQ196 o TS1014 (655.5) o EQ256 o TS1015 (582.0) o EQ258 o TS1016 (548.2) o EQ278 o TS1017 (589.1) o EQ292 o TS1018 (726.6) o EQ326 o TS1019 (769.4) o EQ337 o TS1020 (606.4) o EQ391 o TS1021 (757.8) o EQ411 o TS1022 (777.5) o EQ411 o TS1023 (628.8) o EQ537 o TS1024 (643.6) o EQ537 o TS1025 (904.7) o EQ544 o TS1026 (897.6) o EQ1198 o TS1027 (724.8) o DDC85 o TS13458 (581.3) o xx o UDC54 o o UDC55 o
[ EQ18 ]
C1 ENERGY= 320.1 kJ/mol ( -232.1267198 Hartree) Energy+ZPE= 303.0 kJ/mol ZPE= 0.0942123 CONNECTIONS: o TS1028 (747.3) o EQ38 o TS1029 (606.4) o EQ391 o UDC56 o o UDC57 o
[ EQ19 ]
C1 ENERGY= 320.1 kJ/mol ( -232.1267171 Hartree) Energy+ZPE= 302.8 kJ/mol ZPE= 0.0941446 CONNECTIONS: o TS1030 (957.0) o EQ288 o TS1031 (902.5) o EQ413 o TS1032 (628.8) o EQ532 o TS1033 (816.7) o EQ540 o TS1034 (738.9) o DDC86 o TS1035 (739.2) o DDC87 o UDC58 o o UDC59 o o UDC60 o
[ EQ20 ]
C1 ENERGY= 320.1 kJ/mol ( -232.1267158 Hartree) Energy+ZPE= 303.0 kJ/mol ZPE= 0.0942258 CONNECTIONS: o TS1036 (320.1) o EQ20 o TS1037 (578.7) o EQ168 o TS1038 (644.2) o EQ394 o TS1039 (628.8) o EQ534 o TS1040 (643.6) o EQ534 o TS1041 (724.8) o DDC88 o UDC61 o o UDC62 o o UDC63 o
[ EQ21 ]
Cs ENERGY= 321.7 kJ/mol ( -232.1261124 Hartree) Energy+ZPE= 309.8 kJ/mol ZPE= 0.0962199 CONNECTIONS: o TS820 (463.1) o EQ13 o TS1042 (663.1) o EQ21 o TS1043 (743.1) o EQ21 o TS1044 (1018.3) o EQ21 o TS1045 (681.8) o EQ23 o TS1046 (716.9) o EQ34 o TS1047 (675.8) o EQ42 o TS1048 (711.7) o EQ45 o TS1049 (715.7) o EQ45 o TS1050 (719.9) o EQ51 o TS1051 (766.8) o EQ62 o TS1052 (681.3) o EQ65 o TS1053 (765.3) o EQ70 o TS1054 (714.7) o EQ76 o TS1055 (685.4) o EQ89 o TS1056 (551.2) o EQ93 o TS1057 (662.3) o EQ98 o TS1058 (764.0) o EQ182 o TS1059 (639.8) o EQ271 o TS1060 (1025.9) o EQ277 o TS1061 (619.2) o EQ303 o TS1062 (620.2) o EQ309 o TS1063 (682.5) o EQ328 o TS1064 (745.5) o EQ328 o TS1065 (653.8) o EQ349 o TS1066 (642.2) o EQ425 o TS1067 (943.8) o EQ427 o TS1068 (643.8) o EQ526 o TS1069 (739.0) o EQ555 o TS1070 (629.1) o EQ557 o TS1071 (631.1) o EQ557 o TS1072 (728.1) o EQ572 o TS1073 (712.5) o EQ592 o TS1074 (667.8) o EQ600 o TS1075 (675.5) o EQ600 o TS1076 (738.4) o EQ616 o TS1077 (667.5) o EQ653 o TS1078 (699.0) o EQ653 o TS1079 (709.8) o EQ653 o TS1080 (806.0) o EQ653 o TS1081 (724.9) o EQ787 o TS1082 (909.1) o EQ791 o TS1083 (909.0) o EQ792 o TS1084 (933.3) o EQ792 o TS1085 (784.1) o EQ814 o TS1086 (887.9) o EQ858 o TS1087 (903.8) o EQ1175 o TS1088 (936.4) o EQ1488 o TS1089 (940.7) o EQ1488 o TS1090 (937.5) o EQ1497 o TS1091 (655.0) o DDC89 o TS1092 (658.0) o DDC90 o TS1093 (680.3) o DDC91 o TS1094 (690.7) o DDC92 o TS1095 (696.5) o DDC93 o TS1096 (720.3) o DDC94 o TS1097 (732.5) o DDC95 o TS1098 (742.3) o DDC96 o TS1099 (776.6) o DDC97 o TS1100 (839.2) o DDC98 o TS1101 (862.2) o DDC99 o TS1102 (972.3) o DDC100 o UDC64 o o UDC65 o o UDC66 o o UDC67 o o UDC68 o
[ EQ22 ]
Cs ENERGY= 322.2 kJ/mol ( -232.1259137 Hartree) Energy+ZPE= 305.5 kJ/mol ZPE= 0.0943959 CONNECTIONS: o TS448 (626.3) o EQ9 o TS1103 (328.1) o EQ22 o TS1104 (557.0) o EQ22 o TS1105 (557.7) o EQ22 o TS1106 (602.9) o EQ22 o TS1107 (805.1) o EQ22 o TS1108 (746.2) o EQ29 o TS1109 (716.5) o EQ30 o TS1110 (700.4) o EQ42 o TS1111 (943.8) o EQ59 o TS1112 (685.3) o EQ67 o TS1113 (728.2) o EQ67 o TS1114 (846.9) o EQ67 o TS1115 (921.1) o EQ67 o TS1116 (933.3) o EQ67 o TS1117 (681.6) o EQ76 o TS1118 (653.0) o EQ78 o TS1119 (875.6) o EQ99 o TS1120 (663.3) o EQ272 o TS1121 (599.3) o EQ288 o TS1122 (602.6) o EQ288 o TS1123 (613.8) o EQ289 o TS1124 (612.5) o EQ394 o TS1125 (619.4) o EQ396 o TS1126 (630.9) o EQ396 o TS1127 (627.6) o EQ413 o TS1128 (637.1) o EQ413 o TS1129 (635.2) o EQ430 o TS1130 (635.6) o EQ430 o TS1131 (629.0) o EQ448 o TS1132 (629.2) o EQ450 o TS1133 (590.0) o EQ459 o TS1134 (590.2) o EQ462 o TS1135 (1012.6) o EQ625 o TS1136 (880.1) o EQ642 o TS1137 (762.6) o EQ650 o TS1138 (774.5) o EQ650 o TS1139 (791.0) o EQ650 o TS1140 (758.9) o EQ758 o TS1141 (781.3) o EQ758 o TS1142 (897.8) o EQ838 o TS1143 (786.1) o EQ878 o TS1144 (814.0) o EQ1016 o TS1145 (831.5) o EQ1023 o TS1146 (846.3) o EQ1224 o TS1147 (846.4) o EQ1224 o TS1148 (914.8) o EQ1484 o TS1149 (724.2) o DDC101 o TS1150 (751.3) o DDC102 o TS1151 (820.9) o DDC103 o TS1152 (839.7) o DDC104 o TS1153 (866.9) o DDC105 o TS13459 (733.3) o xx o UDC69 o o UDC70 o
[ EQ23 ]
Cs ENERGY= 327.6 kJ/mol ( -232.1238676 Hartree) Energy+ZPE= 315.7 kJ/mol ZPE= 0.0962074 CONNECTIONS: o TS918 (481.0) o EQ14 o TS919 (656.8) o EQ14 o TS1045 (681.8) o EQ21 o TS1154 (784.2) o EQ23 o TS1155 (770.8) o EQ34 o TS1156 (829.3) o EQ34 o TS1157 (750.5) o EQ43 o TS1158 (701.9) o EQ62 o TS1159 (692.4) o EQ74 o TS1160 (698.1) o EQ76 o TS1161 (697.5) o EQ109 o TS1162 (881.1) o EQ118 o TS1163 (1072.9) o EQ118 o TS1164 (779.4) o EQ121 o TS1165 (738.3) o EQ202 o TS1166 (746.9) o EQ202 o TS1167 (761.5) o EQ215 o TS1168 (528.7) o EQ241 o TS1169 (531.3) o EQ259 o TS1170 (556.3) o EQ266 o TS1171 (594.2) o EQ298 o TS1172 (910.6) o EQ298 o TS1173 (910.6) o EQ299 o TS1174 (905.3) o EQ305 o TS1175 (909.9) o EQ305 o TS1176 (903.0) o EQ314 o TS1177 (662.7) o EQ381 o TS1178 (609.0) o EQ390 o TS1179 (658.5) o EQ464 o TS1180 (667.2) o EQ573 o TS1181 (682.4) o EQ590 o TS1182 (638.6) o EQ591 o TS1183 (685.9) o EQ613 o TS1184 (657.2) o EQ646 o TS1185 (667.5) o EQ646 o TS1186 (691.2) o EQ657 o TS1187 (989.1) o EQ704 o TS1188 (705.1) o EQ774 o TS1189 (720.7) o EQ774 o TS1190 (817.7) o EQ1041 o TS1191 (824.2) o EQ1101 o TS1192 (896.3) o EQ1437 o TS1193 (903.7) o EQ1445 o TS1194 (904.5) o EQ1450 o TS1195 (906.9) o EQ1452 o TS1196 (896.5) o EQ1454 o TS1197 (895.8) o EQ1456 o TS1198 (899.9) o EQ1457 o TS1199 (908.4) o EQ1458 o TS1200 (898.7) o EQ1461 o TS1201 (899.1) o EQ1462 o TS1202 (672.5) o DDC106 o TS1203 (729.8) o DDC107 o TS1204 (740.9) o DDC108 o TS1205 (753.5) o DDC109 o TS1206 (764.8) o DDC110 o TS1207 (837.7) o DDC111 o TS1208 (851.6) o DDC112 o TS1209 (930.3) o DDC113 o UDC71 o o UDC72 o o UDC73 o o UDC74 o o UDC75 o
[ EQ24 ]
Cs ENERGY= 328.1 kJ/mol ( -232.1236901 Hartree) Energy+ZPE= 315.1 kJ/mol ZPE= 0.0957982 CONNECTIONS: o TS1210 (341.2) o EQ24 o TS1211 (868.9) o EQ24 o TS1212 (976.2) o EQ24 o TS1213 (732.2) o EQ29 o TS1214 (750.5) o EQ41 o TS1215 (954.7) o EQ41 o TS1216 (747.2) o EQ103 o TS1217 (729.1) o EQ137 o TS1218 (736.2) o EQ137 o TS1219 (755.1) o EQ174 o TS1220 (645.0) o EQ193 o TS1221 (635.5) o EQ202 o TS1222 (758.8) o EQ214 o TS1223 (692.6) o EQ225 o TS1224 (1007.9) o EQ271 o TS1225 (718.5) o EQ299 o TS1226 (549.4) o EQ301 o TS1227 (573.2) o EQ301 o TS1228 (573.3) o EQ301 o TS1229 (735.2) o EQ314 o TS1230 (566.6) o EQ371 o TS1231 (600.0) o EQ371 o TS1232 (567.0) o EQ381 o TS1233 (774.9) o EQ510 o TS1234 (776.8) o EQ512 o TS1235 (776.9) o EQ512 o TS1236 (779.5) o EQ573 o TS1237 (743.1) o EQ574 o TS1238 (792.6) o EQ576 o TS1239 (723.2) o EQ577 o TS1240 (926.7) o EQ810 o TS1241 (977.6) o EQ1049 o TS1242 (689.2) o DDC114 o TS1243 (718.1) o DDC115 o TS1244 (732.5) o DDC116 o TS1245 (783.5) o DDC117 o TS1246 (790.0) o DDC118 o TS1247 (802.5) o DDC119 o TS1248 (809.9) o DDC120 o TS1249 (825.6) o DDC121 o TS1250 (833.0) o DDC122 o UDC76 o o UDC77 o o UDC78 o o UDC79 o o UDC80 o
[ EQ25 ]
C2v ENERGY= 329.9 kJ/mol ( -232.1229804 Hartree) Energy+ZPE= 311.7 kJ/mol ZPE= 0.0937933 CONNECTIONS: o TS20 (615.7) o EQ1 o TS82 (454.3) o EQ2 o TS315 (523.3) o EQ6 o TS980 (347.0) o EQ15 o TS1004 (729.7) o EQ17 o TS1251 (670.5) o EQ40 o TS1252 (592.3) o EQ53 o TS1253 (613.4) o EQ53 o TS1254 (707.3) o EQ54 o TS1255 (619.6) o EQ61 o TS1256 (782.7) o EQ61 o TS1257 (619.2) o EQ63 o TS1258 (499.8) o EQ68 o TS1259 (755.6) o EQ118 o TS1260 (670.2) o EQ122 o TS1261 (766.4) o EQ205 o TS1262 (602.1) o EQ256 o TS1263 (818.8) o EQ273 o TS1264 (845.4) o EQ295 o TS1265 (664.5) o EQ308 o TS1266 (726.8) o EQ343 o TS1267 (613.9) o EQ355 o TS1268 (644.9) o EQ382 o TS1269 (865.2) o EQ382 o TS1270 (700.3) o EQ420 o TS1271 (771.2) o EQ420 o TS1272 (843.1) o EQ484 o TS1273 (633.8) o EQ531 o TS1274 (745.2) o EQ587 o TS1275 (747.4) o EQ587 o TS1276 (1038.9) o EQ1605 o TS1277 (1043.2) o EQ1615 o TS1278 (704.1) o DDC123 o TS1279 (730.8) o DDC124
[ EQ26 ]
C1 ENERGY= 329.9 kJ/mol ( -232.1229776 Hartree) Energy+ZPE= 322.1 kJ/mol ZPE= 0.0977785 CONNECTIONS: o TS21 (331.0) o EQ1 o TS22 (852.5) o EQ1 o TS589 (851.0) o EQ11 o TS700 (704.0) o EQ12 o TS1280 (488.2) o EQ26 o TS1281 (610.8) o EQ28 o TS1282 (641.4) o EQ28 o TS1283 (450.2) o EQ50 o TS1284 (469.0) o EQ50 o TS1285 (850.6) o EQ50 o TS1286 (647.3) o EQ51 o TS1287 (788.9) o EQ54 o TS1288 (878.8) o EQ54 o TS1289 (690.9) o EQ63 o TS1290 (661.9) o EQ65 o TS1291 (547.1) o EQ69 o TS1292 (852.5) o EQ95 o TS1293 (733.1) o EQ113 o TS1294 (864.0) o EQ121 o TS1295 (557.4) o EQ122 o TS1296 (777.9) o EQ122 o TS1297 (910.2) o EQ122 o TS1298 (761.0) o EQ126 o TS1299 (612.9) o EQ165 o TS1300 (573.7) o EQ166 o TS1301 (959.6) o EQ166 o TS1302 (631.1) o EQ194 o TS1303 (656.8) o EQ204 o TS1304 (660.0) o EQ204 o TS1305 (802.1) o EQ204 o TS1306 (956.7) o EQ204 o TS1307 (816.7) o EQ212 o TS1308 (866.3) o EQ212 o TS1309 (675.0) o EQ220 o TS1310 (675.1) o EQ221 o TS1311 (728.8) o EQ284 o TS1312 (919.0) o EQ329 o TS1313 (687.0) o EQ382 o TS1314 (675.3) o EQ398 o TS1315 (680.8) o EQ398 o TS1316 (669.0) o EQ404 o TS1317 (734.9) o EQ404 o TS1318 (603.2) o EQ478 o TS1319 (628.8) o EQ550 o TS1320 (707.1) o EQ553 o TS1321 (681.8) o EQ669 o TS1322 (682.7) o EQ669 o TS1323 (681.6) o EQ682 o TS1324 (689.7) o EQ682 o TS1325 (972.0) o EQ738 o TS1326 (742.1) o EQ784 o TS1327 (757.5) o EQ796 o TS1328 (798.3) o EQ796 o TS1329 (820.7) o EQ799 o TS1330 (1033.0) o EQ839 o TS1331 (837.5) o EQ861 o TS1332 (846.3) o EQ861 o TS1333 (835.4) o EQ1017 o TS1334 (954.3) o EQ1060 o TS1335 (829.8) o EQ1064 o TS1336 (891.9) o EQ1064 o TS1337 (823.9) o EQ1083 o TS1338 (824.8) o EQ1115 o TS1339 (864.4) o EQ1141 o TS1340 (866.0) o EQ1141 o TS1341 (885.7) o EQ1141 o TS1342 (888.6) o EQ1141 o TS1343 (848.6) o EQ1203 o TS1344 (856.8) o EQ1320 o TS1345 (879.6) o EQ1361 o TS1346 (1003.4) o EQ1543 o TS1347 (1028.3) o EQ1604 o TS1348 (1046.0) o EQ1619 o TS1349 (792.8) o DDC125 o TS1350 (805.0) o DDC126 o TS1351 (879.2) o DDC127 o TS1352 (886.3) o DDC128 o TS1353 (961.7) o DDC129 o TS1354 (982.4) o DDC130 o TS13460 (816.2) o xx o UDC81 o o UDC82 o o UDC83 o o UDC84 o o UDC85 o o UDC86 o
[ EQ27 ]
C2v ENERGY= 329.9 kJ/mol ( -232.1229744 Hartree) Energy+ZPE= 311.6 kJ/mol ZPE= 0.0937843 CONNECTIONS: o TS1355 (731.7) o EQ27 o TS1356 (758.3) o EQ36 o TS1357 (577.1) o EQ80 o TS1358 (850.0) o EQ295 o TS1359 (644.9) o EQ382 o TS1360 (660.4) o EQ531 o TS1361 (937.5) o DDC131
[ EQ28 ]
C2v ENERGY= 339.5 kJ/mol ( -232.1193329 Hartree) Energy+ZPE= 332.1 kJ/mol ZPE= 0.0979307 CONNECTIONS: o TS0 (459.2) o EQ0 o TS23 (523.5) o EQ1 o TS701 (963.3) o EQ12 o TS1281 (610.8) o EQ26 o TS1282 (641.4) o EQ26 o TS1362 (507.0) o EQ28 o TS1363 (784.9) o EQ28 o TS1364 (803.2) o EQ28 o TS1365 (713.1) o EQ32 o TS1366 (847.1) o EQ32 o TS1367 (767.2) o EQ54 o TS1368 (771.5) o EQ81 o TS1369 (796.2) o EQ81 o TS1370 (616.3) o EQ122 o TS1371 (505.9) o EQ165 o TS1372 (509.0) o EQ165 o TS1373 (509.0) o EQ165 o TS1374 (584.0) o EQ191 o TS1375 (763.0) o EQ191 o TS1376 (701.7) o EQ207 o TS1377 (674.5) o EQ276 o TS1378 (807.8) o EQ282 o TS1379 (1018.6) o EQ282 o TS1380 (617.9) o EQ313 o TS1381 (656.1) o EQ519 o TS1382 (673.6) o EQ716 o TS1383 (704.2) o EQ716 o TS1384 (847.8) o EQ725 o TS1385 (874.5) o EQ725 o TS1386 (923.5) o EQ728 o TS1387 (691.8) o EQ729 o TS1388 (702.3) o EQ757 o TS1389 (713.5) o EQ783 o TS1390 (828.0) o EQ841 o TS1391 (795.2) o EQ881 o TS1392 (954.8) o EQ1538 o TS1393 (966.6) o EQ1546 o TS1394 (953.3) o DDC132 o UDC87 o o UDC88 o o UDC89 o
[ EQ29 ]
C1 ENERGY= 341.1 kJ/mol ( -232.1187254 Hartree) Energy+ZPE= 323.5 kJ/mol ZPE= 0.0940518 CONNECTIONS: o TS316 (640.2) o EQ6 o TS317 (733.2) o EQ6 o TS990 (750.0) o EQ16 o TS1108 (746.2) o EQ22 o TS1213 (732.2) o EQ24 o TS1395 (347.8) o EQ29 o TS1396 (604.8) o EQ29 o TS1397 (610.3) o EQ29 o TS1398 (638.6) o EQ29 o TS1399 (671.9) o EQ29 o TS1400 (744.6) o EQ38 o TS1401 (723.6) o EQ41 o TS1402 (725.5) o EQ41 o TS1403 (806.6) o EQ41 o TS1404 (807.5) o EQ41 o TS1405 (736.0) o EQ55 o TS1406 (785.3) o EQ55 o TS1407 (824.9) o EQ55 o TS1408 (674.4) o EQ99 o TS1409 (858.8) o EQ99 o TS1410 (608.0) o EQ193 o TS1411 (608.3) o EQ202 o TS1412 (541.6) o EQ270 o TS1413 (543.0) o EQ290 o TS1414 (543.1) o EQ290 o TS1415 (571.0) o EQ295 o TS1416 (571.2) o EQ297 o TS1417 (664.9) o EQ307 o TS1418 (717.2) o EQ307 o TS1419 (725.9) o EQ307 o TS1420 (768.4) o EQ332 o TS1421 (609.7) o EQ337 o TS1422 (612.3) o EQ389 o TS1423 (825.4) o EQ430 o TS1424 (772.0) o EQ431 o TS1425 (777.1) o EQ431 o TS1426 (779.9) o EQ431 o TS1427 (638.4) o EQ433 o TS1428 (654.2) o EQ448 o TS1429 (638.3) o EQ458 o TS1430 (631.6) o EQ471 o TS1431 (1033.0) o EQ480 o TS1432 (895.9) o EQ485 o TS1433 (698.7) o EQ495 o TS1434 (720.6) o EQ506 o TS1435 (626.7) o EQ517 o TS1436 (820.6) o EQ579 o TS1437 (822.3) o EQ579 o TS1438 (908.9) o EQ607 o TS1439 (647.4) o EQ625 o TS1440 (682.2) o EQ625 o TS1441 (658.8) o EQ634 o TS1442 (661.8) o EQ634 o TS1443 (1003.6) o EQ1091 o TS1444 (1011.1) o EQ1122 o TS1445 (1008.7) o EQ1177 o TS1446 (657.4) o DDC133 o TS1447 (662.8) o DDC134 o TS1448 (773.9) o DDC135 o TS1449 (787.6) o DDC136 o TS1450 (805.5) o DDC137 o TS1451 (814.2) o DDC138 o TS1452 (814.3) o DDC139 o TS1453 (814.4) o DDC140 o TS1454 (814.5) o DDC141 o TS1455 (815.4) o DDC142 o UDC90 o o UDC91 o o UDC92 o o UDC93 o o UDC94 o o UDC95 o
[ EQ30 ]
Cs ENERGY= 342.2 kJ/mol ( -232.1183048 Hartree) Energy+ZPE= 323.7 kJ/mol ZPE= 0.0937121 CONNECTIONS: o TS508 (637.2) o EQ10 o TS1109 (716.5) o EQ22 o TS1456 (349.2) o EQ30 o TS1457 (774.4) o EQ33 o TS1458 (766.9) o EQ37 o TS1459 (748.7) o EQ38 o TS1460 (810.0) o EQ47 o TS1461 (702.9) o EQ67 o TS1462 (726.5) o EQ67 o TS1463 (844.8) o EQ67 o TS1464 (760.8) o EQ142 o TS1465 (621.2) o EQ227 o TS1466 (663.2) o EQ254 o TS1467 (699.8) o EQ254 o TS1468 (542.9) o EQ271 o TS1469 (569.8) o EQ293 o TS1470 (545.3) o EQ296 o TS1471 (784.8) o EQ407 o TS1472 (799.0) o EQ407 o TS1473 (623.4) o EQ409 o TS1474 (762.9) o EQ411 o TS1475 (628.0) o EQ415 o TS1476 (773.1) o EQ415 o TS1477 (691.8) o EQ428 o TS1478 (806.9) o EQ468 o TS1479 (889.7) o EQ468 o TS1480 (801.7) o DDC143 o TS1481 (804.7) o DDC144 o TS1482 (809.0) o DDC145 o TS1483 (892.1) o DDC146
[ EQ31 ]
C1 ENERGY= 349.6 kJ/mol ( -232.1154945 Hartree) Energy+ZPE= 340.4 kJ/mol ZPE= 0.0972292 CONNECTIONS: o TS702 (444.6) o EQ12 o TS1484 (812.0) o EQ31 o TS1485 (703.8) o EQ34 o TS1486 (705.5) o EQ34 o TS1487 (657.4) o EQ48 o TS1488 (932.8) o EQ48 o TS1489 (473.8) o EQ50 o TS1490 (496.6) o EQ52 o TS1491 (561.3) o EQ64 o TS1492 (662.4) o EQ71 o TS1493 (521.8) o EQ96 o TS1494 (817.5) o EQ102 o TS1495 (569.8) o EQ117 o TS1496 (659.3) o EQ118 o TS1497 (671.0) o EQ118 o TS1498 (575.1) o EQ121 o TS1499 (678.6) o EQ121 o TS1500 (742.5) o EQ121 o TS1501 (883.8) o EQ121 o TS1502 (482.2) o EQ122 o TS1503 (574.8) o EQ122 o TS1504 (749.5) o EQ122 o TS1505 (535.8) o EQ125 o TS1506 (853.0) o EQ126 o TS1507 (839.3) o EQ171 o TS1508 (516.5) o EQ191 o TS1509 (679.4) o EQ197 o TS1510 (821.9) o EQ197 o TS1511 (885.0) o EQ197 o TS1512 (734.7) o EQ212 o TS1513 (782.4) o EQ229 o TS1514 (853.5) o EQ246 o TS1515 (865.7) o EQ273 o TS1516 (734.1) o EQ276 o TS1517 (641.3) o EQ295 o TS1518 (855.4) o EQ343 o TS1519 (814.3) o EQ368 o TS1520 (883.3) o EQ368 o TS1521 (743.6) o EQ373 o TS1522 (704.4) o EQ376 o TS1523 (734.6) o EQ376 o TS1524 (777.3) o EQ376 o TS1525 (898.7) o EQ392 o TS1526 (615.0) o EQ482 o TS1527 (648.0) o EQ508 o TS1528 (652.1) o EQ508 o TS1529 (656.1) o EQ519 o TS1530 (662.3) o EQ669 o TS1531 (835.5) o EQ685 o TS1532 (771.3) o EQ687 o TS1533 (789.6) o EQ693 o TS1534 (857.0) o EQ723 o TS1535 (828.7) o EQ976 o TS1536 (810.0) o EQ983 o TS1537 (800.9) o EQ984 o TS1538 (854.3) o EQ992 o TS1539 (821.4) o EQ1050 o TS1540 (839.2) o EQ1126 o TS1541 (834.1) o EQ1131 o TS1542 (1185.9) o EQ1142 o TS1543 (1211.3) o EQ1148 o TS1544 (841.7) o EQ1155 o TS1545 (892.7) o EQ1166 o TS1546 (911.8) o EQ1166 o TS1547 (932.5) o EQ1180 o TS1548 (860.7) o EQ1248 o TS1549 (865.7) o EQ1248 o TS1550 (939.8) o EQ1466 o TS1551 (612.5) o DDC147 o TS1552 (616.5) o DDC148 o UDC96 o o UDC97 o o UDC98 o o UDC99 o o UDC100 o
[ EQ32 ]
C2v ENERGY= 352.8 kJ/mol ( -232.1142792 Hartree) Energy+ZPE= 345.1 kJ/mol ZPE= 0.0977909 CONNECTIONS: o TS1365 (713.1) o EQ28 o TS1366 (847.1) o EQ28 o TS1553 (688.4) o EQ32 o TS1554 (690.2) o EQ32 o TS1555 (695.7) o EQ32 o TS1556 (696.4) o EQ32 o TS1557 (860.0) o EQ32 o TS1558 (890.4) o EQ34 o TS1559 (582.4) o EQ52 o TS1560 (826.7) o EQ60 o TS1561 (895.5) o EQ60 o TS1562 (883.8) o EQ70 o TS1563 (888.9) o EQ70 o TS1564 (472.5) o EQ115 o TS1565 (886.9) o EQ165 o TS1566 (949.7) o EQ172 o TS1567 (644.5) o EQ194 o TS1568 (766.2) o EQ204 o TS1569 (750.3) o EQ207 o TS1570 (772.2) o EQ207 o TS1571 (624.1) o EQ325 o TS1572 (793.8) o EQ329 o TS1573 (681.0) o EQ478 o TS1574 (657.9) o EQ550 o TS1575 (671.8) o EQ550 o TS1576 (675.8) o EQ716 o TS1577 (683.9) o EQ725 o TS1578 (729.9) o EQ728 o TS1579 (695.8) o EQ736 o TS1580 (695.8) o EQ736 o TS1581 (744.2) o EQ743 o TS1582 (753.4) o EQ743 o TS1583 (724.9) o EQ765 o TS1584 (749.7) o EQ765 o TS1585 (754.1) o EQ828 o TS1586 (794.3) o EQ980 o TS1587 (982.2) o EQ1401 o TS1588 (685.4) o DDC149 o TS1589 (685.4) o DDC150 o TS1590 (980.9) o DDC151 o UDC101 o o UDC102 o
[ EQ33 ]
D3h ENERGY= 354.5 kJ/mol ( -232.1136393 Hartree) Energy+ZPE= 338.8 kJ/mol ZPE= 0.0947722 CONNECTIONS: o TS920 (670.2) o EQ14 o TS1457 (774.4) o EQ30 o TS1591 (653.6) o EQ33 o TS1592 (614.8) o EQ45 o TS1593 (667.0) o EQ45 o TS1594 (593.9) o EQ300 o TS1595 (621.3) o EQ300 o TS1596 (692.3) o EQ405 o TS1597 (704.1) o EQ661 o TS1598 (790.7) o EQ800 o TS1599 (667.5) o DDC152 o TS1600 (779.3) o DDC153 o UDC103 o
[ EQ34 ]
C1 ENERGY= 359.3 kJ/mol ( -232.1117922 Hartree) Energy+ZPE= 346.8 kJ/mol ZPE= 0.0959941 CONNECTIONS: o TS318 (1007.8) o EQ6 o TS319 (1007.8) o EQ6 o TS320 (1080.2) o EQ6 o TS590 (477.9) o EQ11 o TS591 (662.1) o EQ11 o TS592 (686.7) o EQ11 o TS593 (1009.6) o EQ11 o TS594 (1020.7) o EQ11 o TS595 (1025.7) o EQ11 o TS703 (509.0) o EQ12 o TS704 (673.7) o EQ12 o TS1046 (716.9) o EQ21 o TS1155 (770.8) o EQ23 o TS1156 (829.3) o EQ23 o TS1485 (703.8) o EQ31 o TS1486 (705.5) o EQ31 o TS1558 (890.4) o EQ32 o TS1601 (766.5) o EQ60 o TS1602 (694.4) o EQ65 o TS1603 (791.8) o EQ65 o TS1604 (692.0) o EQ71 o TS1605 (731.9) o EQ74 o TS1606 (853.3) o EQ75 o TS1607 (735.0) o EQ81 o TS1608 (925.1) o EQ111 o TS1609 (664.9) o EQ118 o TS1610 (637.0) o EQ125 o TS1611 (650.3) o EQ127 o TS1612 (852.8) o EQ150 o TS1613 (881.9) o EQ220 o TS1614 (648.3) o EQ229 o TS1615 (800.5) o EQ229 o TS1616 (803.9) o EQ252 o TS1617 (800.8) o EQ276 o TS1618 (654.1) o EQ309 o TS1619 (555.8) o EQ311 o TS1620 (558.4) o EQ325 o TS1621 (617.6) o EQ325 o TS1622 (790.9) o EQ325 o TS1623 (671.5) o EQ327 o TS1624 (946.5) o EQ330 o TS1625 (557.1) o EQ335 o TS1626 (619.6) o EQ335 o TS1627 (620.6) o EQ335 o TS1628 (674.6) o EQ357 o TS1629 (891.1) o EQ410 o TS1630 (823.9) o EQ415 o TS1631 (690.2) o EQ455 o TS1632 (810.9) o EQ518 o TS1633 (679.5) o EQ573 o TS1634 (828.1) o EQ578 o TS1635 (675.5) o EQ590 o TS1636 (648.6) o EQ595 o TS1637 (649.7) o EQ595 o TS1638 (1018.3) o EQ595 o TS1639 (678.2) o EQ612 o TS1640 (679.7) o EQ612 o TS1641 (707.7) o EQ622 o TS1642 (710.3) o EQ622 o TS1643 (769.8) o EQ627 o TS1644 (658.4) o EQ638 o TS1645 (665.6) o EQ638 o TS1646 (710.2) o EQ639 o TS1647 (716.3) o EQ639 o TS1648 (664.0) o EQ646 o TS1649 (666.6) o EQ646 o TS1650 (666.6) o EQ646 o TS1651 (1004.6) o EQ648 o TS1652 (678.1) o EQ714 o TS1653 (679.4) o EQ714 o TS1654 (1027.3) o EQ718 o TS1655 (691.4) o EQ743 o TS1656 (992.5) o EQ747 o TS1657 (711.6) o EQ753 o TS1658 (726.1) o EQ753 o TS1659 (726.8) o EQ753 o TS1660 (743.9) o EQ753 o TS1661 (753.3) o EQ753 o TS1662 (705.0) o EQ765 o TS1663 (857.6) o EQ853 o TS1664 (826.5) o EQ992 o TS1665 (836.3) o EQ1176 o TS1666 (920.3) o EQ1467 o TS1667 (954.8) o EQ1521 o TS1668 (1001.1) o EQ1571 o TS1669 (999.7) o EQ1577 o TS1670 (1001.4) o EQ1579 o TS1671 (1019.8) o EQ1579 o TS1672 (1001.4) o EQ1581 o TS1673 (1005.7) o EQ1584 o TS1674 (1020.3) o EQ1584 o TS1675 (1031.4) o EQ1584 o TS1676 (1015.6) o EQ1593 o TS1677 (1011.1) o EQ1594 o TS1678 (1025.5) o EQ1602 o TS1679 (706.0) o DDC154 o TS1680 (726.9) o DDC155 o TS1681 (741.6) o DDC156 o TS1682 (762.5) o DDC157 o TS1683 (765.0) o DDC158 o TS1684 (776.4) o DDC159 o TS1685 (791.1) o DDC160 o TS1686 (856.4) o DDC161 o UDC104 o o UDC105 o o UDC106 o o UDC107 o o UDC108 o o UDC109 o
[ EQ35 ]
Cs ENERGY= 360.5 kJ/mol ( -232.1113432 Hartree) Energy+ZPE= 345.2 kJ/mol ZPE= 0.0949172 CONNECTIONS: o TS166 (786.9) o EQ4 o TS167 (796.9) o EQ4 o TS168 (809.8) o EQ4 o TS169 (814.6) o EQ4 o TS509 (677.2) o EQ10 o TS510 (777.6) o EQ10 o TS511 (792.9) o EQ10 o TS512 (818.9) o EQ10 o TS921 (683.2) o EQ14 o TS922 (705.9) o EQ14 o TS1005 (668.6) o EQ17 o TS1687 (647.5) o EQ35 o TS1688 (647.5) o EQ35 o TS1689 (789.3) o EQ35 o TS1690 (387.6) o EQ42 o TS1691 (680.8) o EQ45 o TS1692 (624.5) o EQ61 o TS1693 (738.9) o EQ63 o TS1694 (924.5) o EQ73 o TS1695 (729.3) o EQ93 o TS1696 (602.7) o EQ118 o TS1697 (617.1) o EQ129 o TS1698 (753.2) o EQ129 o TS1699 (614.0) o EQ130 o TS1700 (743.7) o EQ130 o TS1701 (924.0) o EQ137 o TS1702 (614.1) o EQ195 o TS1703 (574.1) o EQ223 o TS1704 (635.6) o EQ224 o TS1705 (541.2) o EQ251 o TS1706 (549.2) o EQ251 o TS1707 (545.2) o EQ257 o TS1708 (545.9) o EQ257 o TS1709 (710.2) o EQ328 o TS1710 (722.9) o EQ328 o TS1711 (733.3) o EQ328 o TS1712 (793.8) o EQ328 o TS1713 (770.8) o EQ398 o TS1714 (792.5) o EQ398 o TS1715 (894.6) o EQ398 o TS1716 (694.2) o EQ401 o TS1717 (704.2) o EQ408 o TS1718 (634.5) o EQ465 o TS1719 (656.9) o EQ465 o TS1720 (894.4) o EQ616 o TS1721 (768.7) o EQ625 o TS1722 (1011.3) o EQ629 o TS1723 (908.4) o EQ663 o TS1724 (716.7) o EQ690 o TS1725 (719.0) o EQ785 o TS1726 (729.8) o EQ790 o TS1727 (723.0) o EQ793 o TS1728 (734.4) o EQ793 o TS1729 (785.9) o EQ793 o TS1730 (796.5) o EQ823 o TS1731 (811.8) o EQ843 o TS1732 (664.5) o DDC162 o TS1733 (729.8) o DDC163 o TS1734 (812.6) o DDC164 o TS1735 (831.3) o DDC165 o TS1736 (831.5) o DDC166 o TS1737 (865.1) o DDC167 o UDC110 o o UDC111 o o UDC112 o o UDC113 o o UDC114 o o UDC115 o
[ EQ36 ]
C1 ENERGY= 364.2 kJ/mol ( -232.1099104 Hartree) Energy+ZPE= 346.3 kJ/mol ZPE= 0.0939203 CONNECTIONS: o TS227 (638.6) o EQ5 o TS321 (665.4) o EQ6 o TS1356 (758.3) o EQ27 o TS1738 (370.3) o EQ36 o TS1739 (558.3) o EQ36 o TS1740 (656.6) o EQ36 o TS1741 (787.6) o EQ36 o TS1742 (856.6) o EQ36 o TS1743 (760.9) o EQ38 o TS1744 (373.4) o EQ40 o TS1745 (695.0) o EQ45 o TS1746 (754.8) o EQ46 o TS1747 (762.5) o EQ46 o TS1748 (921.8) o EQ46 o TS1749 (665.9) o EQ47 o TS1750 (761.5) o EQ49 o TS1751 (740.6) o EQ61 o TS1752 (719.0) o EQ63 o TS1753 (739.6) o EQ63 o TS1754 (683.6) o EQ113 o TS1755 (677.7) o EQ331 o TS1756 (617.6) o EQ336 o TS1757 (635.7) o EQ336 o TS1758 (623.7) o EQ340 o TS1759 (564.8) o EQ349 o TS1760 (567.4) o EQ352 o TS1761 (568.0) o EQ352 o TS1762 (562.3) o EQ369 o TS1763 (562.3) o EQ369 o TS1764 (562.1) o EQ370 o TS1765 (565.1) o EQ370 o TS1766 (665.3) o EQ372 o TS1767 (701.0) o EQ385 o TS1768 (819.0) o EQ416 o TS1769 (954.6) o EQ416 o TS1770 (649.5) o EQ490 o TS1771 (653.1) o EQ496 o TS1772 (661.1) o EQ518 o TS1773 (661.6) o EQ518 o TS1774 (749.1) o EQ526 o TS1775 (662.3) o EQ528 o TS1776 (663.0) o EQ528 o TS1777 (664.5) o EQ683 o TS1778 (684.1) o EQ683 o TS1779 (665.9) o EQ689 o TS1780 (687.9) o EQ689 o TS1781 (856.3) o EQ1071 o TS1782 (861.6) o EQ1284 o TS1783 (761.7) o DDC168 o TS1784 (775.7) o DDC169 o TS1785 (776.3) o DDC170 o TS1786 (783.3) o DDC171 o TS1787 (796.0) o DDC172 o TS1788 (801.5) o DDC173 o TS1789 (885.5) o DDC174 o TS13461 (650.4) o xx o UDC116 o
[ EQ37 ]
C1 ENERGY= 365.6 kJ/mol ( -232.1093790 Hartree) Energy+ZPE= 348.4 kJ/mol ZPE= 0.0942014 CONNECTIONS: o TS1458 (766.9) o EQ30 o TS1790 (365.6) o EQ37 o TS1791 (720.4) o EQ56 o TS1792 (633.5) o EQ322 o TS1793 (666.2) o EQ378 o TS1794 (650.9) o EQ391 o TS1795 (786.9) o EQ864 o TS1796 (908.3) o EQ875 o TS1797 (771.4) o DDC175 o TS1798 (797.0) o DDC176 o UDC117 o o UDC118 o
[ EQ38 ]
C1 ENERGY= 365.6 kJ/mol ( -232.1093781 Hartree) Energy+ZPE= 348.3 kJ/mol ZPE= 0.0941628 CONNECTIONS: o TS1006 (737.5) o EQ17 o TS1007 (757.7) o EQ17 o TS1028 (747.3) o EQ18 o TS1400 (744.6) o EQ29 o TS1459 (748.7) o EQ30 o TS1743 (760.9) o EQ36 o TS1799 (365.7) o EQ38 o TS1800 (770.8) o EQ40 o TS1801 (573.1) o EQ45 o TS1802 (747.6) o EQ56 o TS1803 (720.4) o EQ58 o TS1804 (854.8) o EQ119 o TS1805 (826.8) o EQ289 o TS1806 (676.8) o EQ316 o TS1807 (561.3) o EQ322 o TS1808 (621.5) o EQ322 o TS1809 (561.3) o EQ324 o TS1810 (633.5) o EQ324 o TS1811 (565.2) o EQ347 o TS1812 (660.1) o EQ389 o TS1813 (650.9) o EQ391 o TS1814 (618.4) o EQ395 o TS1815 (626.6) o EQ395 o TS1816 (712.0) o EQ399 o TS1817 (713.5) o EQ399 o TS1818 (716.7) o EQ409 o TS1819 (632.8) o EQ419 o TS1820 (705.9) o EQ466 o TS1821 (718.5) o EQ490 o TS1822 (723.9) o EQ490 o TS1823 (718.5) o EQ494 o TS1824 (786.4) o EQ869 o TS1825 (807.6) o EQ981 o TS1826 (692.8) o DDC177 o TS1827 (741.9) o DDC178 o TS1828 (771.2) o DDC179 o TS1829 (797.7) o DDC180 o TS1830 (871.5) o DDC181 o TS1831 (886.5) o DDC182 o UDC119 o o UDC120 o
[ EQ39 ]
C1 ENERGY= 365.7 kJ/mol ( -232.1093631 Hartree) Energy+ZPE= 348.6 kJ/mol ZPE= 0.0942135 CONNECTIONS: o TS1832 (772.0) o DDC183 o TS1833 (829.3) o DDC184 o UDC121 o o UDC122 o
[ EQ40 ]
Cs ENERGY= 366.8 kJ/mol ( -232.1089372 Hartree) Energy+ZPE= 348.6 kJ/mol ZPE= 0.0938169 CONNECTIONS: o TS24 (652.8) o EQ1 o TS25 (667.5) o EQ1 o TS513 (634.7) o EQ10 o TS1251 (670.5) o EQ25 o TS1744 (373.4) o EQ36 o TS1800 (770.8) o EQ38 o TS1834 (506.7) o EQ40 o TS1835 (585.5) o EQ47 o TS1836 (667.3) o EQ47 o TS1837 (757.2) o EQ47 o TS1838 (659.2) o EQ50 o TS1839 (666.0) o EQ50 o TS1840 (857.5) o EQ51 o TS1841 (776.1) o EQ62 o TS1842 (566.6) o EQ71 o TS1843 (794.1) o EQ96 o TS1844 (812.6) o EQ102 o TS1845 (888.9) o EQ102 o TS1846 (868.9) o EQ118 o TS1847 (668.1) o EQ119 o TS1848 (671.0) o EQ119 o TS1849 (691.9) o EQ153 o TS1850 (712.2) o EQ153 o TS1851 (789.3) o EQ155 o TS1852 (806.4) o EQ199 o TS1853 (658.5) o EQ205 o TS1854 (544.2) o EQ221 o TS1855 (806.9) o EQ229 o TS1856 (731.2) o EQ232 o TS1857 (752.3) o EQ232 o TS1858 (947.8) o EQ249 o TS1859 (719.8) o EQ253 o TS1860 (561.0) o EQ352 o TS1861 (688.2) o EQ355 o TS1862 (761.7) o EQ401 o TS1863 (804.3) o EQ410 o TS1864 (828.6) o EQ410 o TS1865 (832.8) o EQ410 o TS1866 (825.2) o EQ422 o TS1867 (643.8) o EQ466 o TS1868 (866.1) o EQ484 o TS1869 (797.3) o EQ494 o TS1870 (779.4) o EQ508 o TS1871 (767.5) o EQ516 o TS1872 (654.5) o EQ520 o TS1873 (656.7) o EQ616 o TS1874 (701.4) o EQ649 o TS1875 (804.3) o EQ649 o TS1876 (667.3) o EQ663 o TS1877 (930.6) o EQ683 o TS1878 (688.3) o EQ684 o TS1879 (836.9) o EQ707 o TS1880 (779.7) o EQ747 o TS1881 (974.8) o EQ768 o TS1882 (981.2) o EQ778 o TS1883 (1016.2) o EQ801 o TS1884 (934.2) o EQ803 o TS1885 (933.0) o EQ805 o TS1886 (795.1) o EQ865 o TS1887 (1015.1) o EQ918 o TS1888 (812.7) o EQ971 o TS1889 (815.9) o EQ971 o TS1890 (796.9) o EQ979 o TS1891 (813.9) o EQ982 o TS1892 (827.3) o EQ1018 o TS1893 (895.8) o EQ1112 o TS1894 (1077.9) o EQ1382 o TS1895 (915.8) o EQ1492 o TS1896 (971.0) o EQ1550 o TS1897 (680.8) o DDC185 o TS1898 (705.9) o DDC186 o TS1899 (731.8) o DDC187 o TS1900 (750.3) o DDC188 o TS1901 (778.6) o DDC189 o TS1902 (791.0) o DDC190 o UDC123 o o UDC124 o
[ EQ41 ]
Cs ENERGY= 367.1 kJ/mol ( -232.1088163 Hartree) Energy+ZPE= 351.8 kJ/mol ZPE= 0.0949102 CONNECTIONS: o TS322 (700.2) o EQ6 o TS323 (715.3) o EQ6 o TS596 (688.4) o EQ11 o TS597 (720.4) o EQ11 o TS705 (699.8) o EQ12 o TS1214 (750.5) o EQ24 o TS1215 (954.7) o EQ24 o TS1401 (723.6) o EQ29 o TS1402 (725.5) o EQ29 o TS1403 (806.6) o EQ29 o TS1404 (807.5) o EQ29 o TS1903 (653.3) o EQ41 o TS1904 (661.0) o EQ41 o TS1905 (680.7) o EQ41 o TS1906 (743.2) o EQ41 o TS1907 (771.4) o EQ43 o TS1908 (580.9) o EQ47 o TS1909 (588.3) o EQ47 o TS1910 (589.0) o EQ47 o TS1911 (617.1) o EQ63 o TS1912 (624.4) o EQ102 o TS1913 (732.1) o EQ118 o TS1914 (789.8) o EQ118 o TS1915 (879.3) o EQ119 o TS1916 (734.5) o EQ128 o TS1917 (923.4) o EQ205 o TS1918 (820.4) o EQ240 o TS1919 (672.6) o EQ299 o TS1920 (565.7) o EQ351 o TS1921 (568.2) o EQ387 o TS1922 (597.1) o EQ402 o TS1923 (637.6) o EQ471 o TS1924 (770.2) o EQ510 o TS1925 (634.7) o EQ517 o TS1926 (643.1) o EQ573 o TS1927 (647.2) o EQ573 o TS1928 (643.1) o EQ590 o TS1929 (716.4) o EQ594 o TS1930 (758.1) o EQ668 o TS1931 (675.2) o EQ711 o TS1932 (705.6) o EQ764 o TS1933 (951.5) o EQ823 o TS1934 (830.7) o EQ1075 o TS1935 (899.5) o EQ1347 o TS1936 (816.7) o DDC191 o TS1937 (842.5) o DDC192 o TS1938 (856.9) o DDC193 o TS1939 (898.3) o DDC194 o UDC125 o o UDC126 o o UDC127 o o UDC128 o
[ EQ42 ]
Cs ENERGY= 367.7 kJ/mol ( -232.1085934 Hartree) Energy+ZPE= 351.9 kJ/mol ZPE= 0.0947360 CONNECTIONS: o TS123 (782.3) o EQ3 o TS449 (665.4) o EQ9 o TS450 (684.2) o EQ9 o TS514 (788.1) o EQ10 o TS821 (636.4) o EQ13 o TS822 (666.4) o EQ13 o TS823 (899.2) o EQ13 o TS1047 (675.8) o EQ21 o TS1110 (700.4) o EQ22 o TS1690 (387.6) o EQ35 o TS1940 (616.7) o EQ42 o TS1941 (628.8) o EQ63 o TS1942 (621.7) o EQ76 o TS1943 (632.4) o EQ76 o TS1944 (927.2) o EQ78 o TS1945 (616.9) o EQ123 o TS1946 (747.8) o EQ123 o TS1947 (736.6) o EQ138 o TS1948 (580.9) o EQ180 o TS1949 (537.1) o EQ256 o TS1950 (671.2) o EQ260 o TS1951 (700.9) o EQ260 o TS1952 (758.6) o EQ260 o TS1953 (548.3) o EQ272 o TS1954 (550.6) o EQ272 o TS1955 (785.4) o EQ294 o TS1956 (729.8) o EQ328 o TS1957 (737.6) o EQ592 o TS1958 (953.4) o EQ697 o TS1959 (723.2) o EQ705 o TS1960 (723.5) o EQ705 o TS1961 (725.4) o EQ709 o TS1962 (721.9) o EQ790 o TS1963 (726.8) o EQ792 o TS1964 (784.0) o EQ792 o TS1965 (665.5) o DDC195 o TS1966 (683.7) o DDC196 o TS1967 (798.7) o DDC197 o TS1968 (802.2) o DDC198 o TS1969 (837.3) o DDC199 o TS1970 (1008.8) o DDC200 o UDC129 o o UDC130 o o UDC131 o o UDC132 o o UDC133 o
[ EQ43 ]
C2v ENERGY= 371.8 kJ/mol ( -232.1070493 Hartree) Energy+ZPE= 356.8 kJ/mol ZPE= 0.0950428 CONNECTIONS: o TS124 (1124.3) o EQ3 o TS451 (654.4) o EQ9 o TS452 (711.7) o EQ9 o TS824 (692.1) o EQ13 o TS825 (792.1) o EQ13 o TS1157 (750.5) o EQ23 o TS1907 (771.4) o EQ41 o TS1971 (591.9) o EQ43 o TS1972 (599.8) o EQ43 o TS1973 (642.8) o EQ43 o TS1974 (656.4) o EQ43 o TS1975 (583.4) o EQ45 o TS1976 (1120.6) o EQ74 o TS1977 (791.7) o EQ174 o TS1978 (660.2) o EQ233 o TS1979 (723.5) o EQ233 o TS1980 (823.0) o EQ298 o TS1981 (807.2) o EQ403 o TS1982 (600.5) o EQ425 o TS1983 (653.8) o EQ438 o TS1984 (663.2) o EQ438 o TS1985 (621.6) o EQ514 o TS1986 (780.5) o EQ514 o TS1987 (866.9) o EQ514 o TS1988 (693.8) o EQ594 o TS1989 (645.9) o EQ642 o TS1990 (968.5) o EQ726 o TS1991 (787.2) o EQ878 o TS1992 (841.5) o EQ1101 o TS1993 (868.7) o EQ1101 o TS1994 (628.6) o DDC201 o TS1995 (775.3) o DDC202 o TS1996 (795.7) o DDC203 o TS1997 (802.5) o DDC204 o TS1998 (949.7) o DDC205 o UDC134 o
[ EQ44 ]
Cs ENERGY= 374.6 kJ/mol ( -232.1059649 Hartree) Energy+ZPE= 358.9 kJ/mol ZPE= 0.0947573 CONNECTIONS: o TS228 (782.4) o EQ5 o TS229 (1146.5) o EQ5 o TS324 (669.4) o EQ6 o TS325 (791.9) o EQ6 o TS1999 (572.1) o EQ44 o TS2000 (618.6) o EQ44 o TS2001 (920.7) o EQ44 o TS2002 (409.8) o EQ48 o TS2003 (736.0) o EQ48 o TS2004 (738.0) o EQ48 o TS2005 (739.2) o EQ48 o TS2006 (741.9) o EQ48 o TS2007 (745.0) o EQ48 o TS2008 (645.0) o EQ61 o TS2009 (733.0) o EQ99 o TS2010 (578.9) o EQ147 o TS2011 (581.5) o EQ154 o TS2012 (616.5) o EQ167 o TS2013 (638.2) o EQ171 o TS2014 (750.9) o EQ171 o TS2015 (708.9) o EQ234 o TS2016 (954.3) o EQ306 o TS2017 (660.6) o EQ339 o TS2018 (660.4) o EQ342 o TS2019 (795.3) o EQ372 o TS2020 (576.7) o EQ417 o TS2021 (577.6) o EQ417 o TS2022 (626.7) o EQ417 o TS2023 (626.9) o EQ417 o TS2024 (683.2) o EQ469 o TS2025 (868.2) o EQ470 o TS2026 (1089.6) o EQ605 o TS2027 (1194.7) o EQ605 o TS2028 (701.2) o EQ617 o TS2029 (744.2) o EQ693 o TS2030 (768.9) o EQ818 o TS2031 (975.9) o EQ1106 o TS2032 (969.9) o EQ1130 o TS2033 (967.5) o EQ1132 o TS2034 (969.2) o EQ1139 o TS2035 (864.8) o EQ1294 o TS2036 (922.7) o EQ1510 o TS2037 (924.3) o EQ1510 o TS2038 (924.1) o EQ1512 o TS2039 (924.8) o EQ1512 o TS2040 (925.6) o EQ1512 o TS2041 (932.0) o EQ1524 o TS2042 (936.7) o EQ1525 o TS2043 (940.6) o EQ1525 o TS2044 (934.0) o EQ1527 o TS2045 (686.8) o DDC206 o TS2046 (779.5) o DDC207 o TS2047 (795.1) o DDC208 o TS2048 (845.9) o DDC209 o TS2049 (849.9) o DDC210 o TS2050 (884.4) o DDC211 o TS2051 (891.7) o DDC212 o TS2052 (1028.7) o DDC213 o TS2053 (1039.2) o DDC214 o UDC135 o o UDC136 o o UDC137 o o UDC138 o o UDC139 o
[ EQ45 ]
Cs ENERGY= 376.3 kJ/mol ( -232.1053372 Hartree) Energy+ZPE= 359.9 kJ/mol ZPE= 0.0944825 CONNECTIONS: o TS453 (679.1) o EQ9 o TS826 (726.9) o EQ13 o TS981 (680.7) o EQ15 o TS1048 (711.7) o EQ21 o TS1049 (715.7) o EQ21 o TS1592 (614.8) o EQ33 o TS1593 (667.0) o EQ33 o TS1691 (680.8) o EQ35 o TS1745 (695.0) o EQ36 o TS1801 (573.1) o EQ38 o TS1975 (583.4) o EQ43 o TS2054 (542.8) o EQ45 o TS2055 (577.5) o EQ45 o TS2056 (582.4) o EQ45 o TS2057 (627.4) o EQ45 o TS2058 (674.7) o EQ45 o TS2059 (682.2) o EQ45 o TS2060 (711.7) o EQ45 o TS2061 (765.5) o EQ51 o TS2062 (628.6) o EQ59 o TS2063 (884.8) o EQ67 o TS2064 (748.8) o EQ120 o TS2065 (661.7) o EQ233 o TS2066 (694.9) o EQ233 o TS2067 (709.2) o EQ249 o TS2068 (558.9) o EQ294 o TS2069 (565.7) o EQ294 o TS2070 (567.0) o EQ300 o TS2071 (679.9) o EQ388 o TS2072 (643.5) o EQ425 o TS2073 (654.3) o EQ425 o TS2074 (731.5) o EQ425 o TS2075 (726.5) o EQ466 o TS2076 (616.4) o EQ483 o TS2077 (660.0) o EQ483 o TS2078 (670.6) o EQ584 o TS2079 (669.3) o EQ592 o TS2080 (670.2) o EQ630 o TS2081 (674.3) o EQ630 o TS2082 (712.9) o EQ707 o TS2083 (732.5) o EQ726 o TS2084 (826.9) o EQ822 o TS2085 (834.2) o EQ822 o TS2086 (912.4) o EQ1483 o TS2087 (688.1) o DDC215 o TS2088 (782.6) o DDC216 o TS2089 (787.0) o DDC217 o UDC140 o o UDC141 o o UDC142 o
[ EQ46 ]
C2h ENERGY= 382.1 kJ/mol ( -232.1030997 Hartree) Energy+ZPE= 365.2 kJ/mol ZPE= 0.0943179 CONNECTIONS: o TS1746 (754.8) o EQ36 o TS1747 (762.5) o EQ36 o TS1748 (921.8) o EQ36 o TS2090 (937.9) o EQ46 o TS2091 (719.1) o EQ47 o TS2092 (398.1) o EQ49 o TS2093 (581.5) o EQ422 o TS2094 (640.8) o EQ422 o TS2095 (582.9) o EQ424 o TS2096 (783.4) o EQ424 o TS2097 (783.8) o EQ424 o TS2098 (714.8) o EQ518 o TS2099 (736.1) o EQ528 o TS2100 (722.7) o EQ546 o TS2101 (724.5) o EQ578 o TS2102 (780.9) o EQ937 o TS2103 (781.4) o EQ938 o TS2104 (734.5) o DDC218 o TS2105 (748.3) o DDC219 o TS2106 (810.7) o DDC220 o TS2107 (852.8) o DDC221 o TS2108 (923.1) o DDC222 o UDC143 o o UDC144 o
[ EQ47 ]
C1 ENERGY= 385.1 kJ/mol ( -232.1019815 Hartree) Energy+ZPE= 369.2 kJ/mol ZPE= 0.0947054 CONNECTIONS: o TS230 (762.4) o EQ5 o TS326 (714.5) o EQ6 o TS327 (765.1) o EQ6 o TS598 (664.7) o EQ11 o TS706 (663.8) o EQ12 o TS707 (737.3) o EQ12 o TS923 (725.2) o EQ14 o TS924 (773.4) o EQ14 o TS1460 (810.0) o EQ30 o TS1749 (665.9) o EQ36 o TS1835 (585.5) o EQ40 o TS1836 (667.3) o EQ40 o TS1837 (757.2) o EQ40 o TS1908 (580.9) o EQ41 o TS1909 (588.3) o EQ41 o TS1910 (589.0) o EQ41 o TS2091 (719.1) o EQ46 o TS2109 (557.6) o EQ47 o TS2110 (579.6) o EQ47 o TS2111 (673.7) o EQ47 o TS2112 (676.9) o EQ47 o TS2113 (679.6) o EQ47 o TS2114 (682.2) o EQ47 o TS2115 (719.7) o EQ47 o TS2116 (756.6) o EQ47 o TS2117 (805.9) o EQ53 o TS2118 (797.8) o EQ55 o TS2119 (904.9) o EQ80 o TS2120 (647.8) o EQ102 o TS2121 (688.2) o EQ102 o TS2122 (692.5) o EQ102 o TS2123 (966.8) o EQ102 o TS2124 (800.7) o EQ106 o TS2125 (806.1) o EQ119 o TS2126 (863.6) o EQ119 o TS2127 (910.4) o EQ119 o TS2128 (799.7) o EQ124 o TS2129 (794.5) o EQ144 o TS2130 (1007.6) o EQ205 o TS2131 (636.0) o EQ227 o TS2132 (846.7) o EQ242 o TS2133 (869.8) o EQ246 o TS2134 (626.2) o EQ306 o TS2135 (622.3) o EQ319 o TS2136 (673.1) o EQ354 o TS2137 (630.4) o EQ401 o TS2138 (636.4) o EQ408 o TS2139 (841.9) o EQ408 o TS2140 (825.3) o EQ410 o TS2141 (586.2) o EQ429 o TS2142 (588.8) o EQ429 o TS2143 (872.4) o EQ441 o TS2144 (585.5) o EQ443 o TS2145 (641.3) o EQ443 o TS2146 (587.4) o EQ451 o TS2147 (638.5) o EQ451 o TS2148 (751.0) o EQ484 o TS2149 (804.3) o EQ484 o TS2150 (820.0) o EQ484 o TS2151 (864.0) o EQ498 o TS2152 (685.3) o EQ508 o TS2153 (724.2) o EQ508 o TS2154 (657.1) o EQ573 o TS2155 (678.4) o EQ573 o TS2156 (650.4) o EQ590 o TS2157 (675.1) o EQ590 o TS2158 (712.5) o EQ595 o TS2159 (714.1) o EQ595 o TS2160 (649.5) o EQ599 o TS2161 (663.7) o EQ599 o TS2162 (673.7) o EQ624 o TS2163 (675.2) o EQ624 o TS2164 (784.3) o EQ630 o TS2165 (786.0) o EQ630 o TS2166 (904.6) o EQ632 o TS2167 (716.8) o EQ638 o TS2168 (712.8) o EQ639 o TS2169 (851.1) o EQ668 o TS2170 (853.6) o EQ668 o TS2171 (796.4) o EQ848 o TS2172 (791.7) o EQ851 o TS2173 (807.5) o EQ851 o TS2174 (804.1) o EQ1012 o TS2175 (1016.2) o EQ1018 o TS2176 (851.4) o EQ1022 o TS2177 (870.9) o EQ1022 o TS2178 (898.8) o EQ1193 o TS2179 (909.8) o EQ1199 o TS2180 (856.1) o EQ1222 o TS2181 (1116.2) o EQ1395 o TS2182 (967.1) o EQ1549 o TS2183 (677.1) o DDC223 o TS2184 (806.3) o DDC224 o TS2185 (817.5) o DDC225 o TS2186 (829.1) o DDC226 o TS2187 (832.1) o DDC227 o TS2188 (890.9) o DDC228 o UDC145 o o UDC146 o o UDC147 o o UDC148 o o UDC149 o o UDC150 o
[ EQ48 ]
C1 ENERGY= 385.7 kJ/mol ( -232.1017323 Hartree) Energy+ZPE= 369.6 kJ/mol ZPE= 0.0946188 CONNECTIONS: o TS125 (734.2) o EQ3 o TS126 (739.6) o EQ3 o TS231 (780.1) o EQ5 o TS599 (963.6) o EQ11 o TS708 (666.8) o EQ12 o TS709 (680.4) o EQ12 o TS710 (813.3) o EQ12 o TS711 (1158.0) o EQ12 o TS827 (633.0) o EQ13 o TS828 (977.1) o EQ13 o TS1487 (657.4) o EQ31 o TS1488 (932.8) o EQ31 o TS2002 (409.8) o EQ44 o TS2003 (736.0) o EQ44 o TS2004 (738.0) o EQ44 o TS2005 (739.2) o EQ44 o TS2006 (741.9) o EQ44 o TS2007 (745.0) o EQ44 o TS2189 (581.9) o EQ48 o TS2190 (588.1) o EQ48 o TS2191 (612.8) o EQ48 o TS2192 (637.6) o EQ48 o TS2193 (638.1) o EQ48 o TS2194 (980.5) o EQ48 o TS2195 (541.3) o EQ60 o TS2196 (609.6) o EQ60 o TS2197 (685.1) o EQ60 o TS2198 (890.9) o EQ66 o TS2199 (567.0) o EQ77 o TS2200 (678.0) o EQ77 o TS2201 (585.8) o EQ92 o TS2202 (798.3) o EQ98 o TS2203 (776.7) o EQ128 o TS2204 (621.7) o EQ172 o TS2205 (590.3) o EQ175 o TS2206 (662.1) o EQ194 o TS2207 (668.6) o EQ194 o TS2208 (747.2) o EQ194 o TS2209 (671.0) o EQ198 o TS2210 (1032.1) o EQ204 o TS2211 (932.8) o EQ212 o TS2212 (1147.4) o EQ212 o TS2213 (700.0) o EQ234 o TS2214 (727.4) o EQ234 o TS2215 (699.4) o EQ303 o TS2216 (673.1) o EQ338 o TS2217 (672.4) o EQ383 o TS2218 (933.8) o EQ508 o TS2219 (926.4) o EQ516 o TS2220 (699.8) o EQ530 o TS2221 (718.8) o EQ558 o TS2222 (876.9) o EQ558 o TS2223 (787.8) o EQ561 o TS2224 (954.3) o EQ561 o TS2225 (773.0) o EQ593 o TS2226 (835.8) o EQ593 o TS2227 (845.4) o EQ593 o TS2228 (955.3) o EQ594 o TS2229 (1090.2) o EQ604 o TS2230 (797.5) o EQ635 o TS2231 (707.9) o EQ637 o TS2232 (676.7) o EQ669 o TS2233 (1029.4) o EQ674 o TS2234 (710.0) o EQ675 o TS2235 (982.0) o EQ692 o TS2236 (667.5) o EQ693 o TS2237 (742.5) o EQ693 o TS2238 (752.5) o EQ693 o TS2239 (970.0) o EQ693 o TS2240 (720.7) o EQ713 o TS2241 (826.0) o EQ856 o TS2242 (795.7) o EQ900 o TS2243 (834.1) o EQ939 o TS2244 (846.5) o EQ950 o TS2245 (827.3) o EQ962 o TS2246 (971.6) o EQ1113 o TS2247 (970.1) o EQ1144 o TS2248 (993.7) o EQ1165 o TS2249 (997.0) o EQ1168 o TS2250 (999.0) o EQ1191 o TS2251 (941.9) o EQ1207 o TS2252 (873.3) o EQ1335 o TS2253 (1046.6) o EQ1369 o TS2254 (1017.8) o EQ1505 o TS2255 (1018.2) o EQ1505 o TS2256 (939.8) o EQ1510 o TS2257 (940.5) o EQ1512 o TS2258 (925.6) o EQ1516 o TS2259 (928.0) o EQ1516 o TS2260 (927.4) o EQ1518 o TS2261 (929.7) o EQ1518 o TS2262 (940.8) o EQ1518 o TS2263 (930.8) o EQ1524 o TS2264 (931.9) o EQ1524 o TS2265 (932.7) o EQ1524 o TS2266 (980.4) o EQ1524 o TS2267 (931.5) o EQ1525 o TS2268 (932.3) o EQ1525 o TS2269 (933.9) o EQ1525 o TS2270 (934.9) o EQ1525 o TS2271 (984.8) o EQ1525 o TS2272 (986.6) o EQ1525 o TS2273 (931.8) o EQ1527 o TS2274 (933.2) o EQ1527 o TS2275 (984.8) o EQ1527 o TS2276 (1025.6) o EQ1591 o TS2277 (1043.2) o EQ1595 o TS2278 (1033.2) o EQ1600 o TS2279 (1038.7) o EQ1618 o TS2280 (694.4) o DDC229 o TS2281 (694.5) o DDC230 o TS2282 (697.6) o DDC231 o TS2283 (751.0) o DDC232 o TS2284 (763.7) o DDC233 o TS2285 (767.1) o DDC234 o TS2286 (772.7) o DDC235 o TS2287 (789.5) o DDC236 o TS2288 (852.1) o DDC237 o TS2289 (879.8) o DDC238 o TS2290 (881.8) o DDC239 o TS2291 (890.9) o DDC240 o TS2292 (937.3) o DDC241 o TS2293 (1029.4) o DDC242 o TS2294 (1030.8) o DDC243 o TS2295 (1034.9) o DDC244 o TS2296 (1038.4) o DDC245 o TS2297 (1044.4) o DDC246 o TS2298 (1198.5) o DDC247 o UDC151 o o UDC152 o
[ EQ49 ]
C2 ENERGY= 386.8 kJ/mol ( -232.1013186 Hartree) Energy+ZPE= 369.9 kJ/mol ZPE= 0.0943061 CONNECTIONS: o TS1750 (761.5) o EQ36 o TS2092 (398.1) o EQ46 o TS2299 (406.6) o EQ49 o TS2300 (585.0) o EQ49 o TS2301 (752.3) o EQ49 o TS2302 (761.1) o EQ49 o TS2303 (719.9) o EQ50 o TS2304 (645.3) o EQ61 o TS2305 (871.3) o EQ89 o TS2306 (761.4) o EQ96 o TS2307 (771.6) o EQ113 o TS2308 (788.4) o EQ113 o TS2309 (587.3) o EQ118 o TS2310 (587.4) o EQ118 o TS2311 (695.3) o EQ118 o TS2312 (803.1) o EQ118 o TS2313 (810.6) o EQ118 o TS2314 (769.7) o EQ119 o TS2315 (776.5) o EQ119 o TS2316 (777.1) o EQ205 o TS2317 (760.2) o EQ236 o TS2318 (865.6) o EQ236 o TS2319 (908.2) o EQ236 o TS2320 (914.4) o EQ253 o TS2321 (773.5) o EQ398 o TS2322 (579.0) o EQ423 o TS2323 (587.3) o EQ423 o TS2324 (763.2) o EQ426 o TS2325 (585.7) o EQ432 o TS2326 (652.2) o EQ432 o TS2327 (727.0) o EQ528 o TS2328 (739.0) o EQ528 o TS2329 (821.0) o EQ591 o TS2330 (857.4) o EQ598 o TS2331 (852.8) o EQ601 o TS2332 (727.2) o EQ603 o TS2333 (923.0) o EQ603 o TS2334 (751.2) o EQ638 o TS2335 (855.1) o EQ657 o TS2336 (782.9) o EQ707 o TS2337 (820.9) o EQ794 o TS2338 (868.8) o EQ1262 o TS2339 (809.2) o DDC248 o TS2340 (825.8) o DDC249 o TS2341 (844.9) o DDC250 o TS2342 (848.1) o DDC251 o TS2343 (850.0) o DDC252 o TS2344 (852.9) o DDC253 o TS2345 (865.5) o DDC254 o TS2346 (899.0) o DDC255 o TS2347 (908.4) o DDC256 o TS2348 (913.8) o DDC257 o TS2349 (935.0) o DDC258 o TS2350 (947.1) o DDC259 o TS2351 (1011.9) o DDC260 o TS2352 (1133.6) o DDC261 o UDC153 o o UDC154 o
[ EQ50 ]
C1 ENERGY= 388.7 kJ/mol ( -232.1006063 Hartree) Energy+ZPE= 376.4 kJ/mol ZPE= 0.0960486 CONNECTIONS: o TS1 (403.8) o EQ0 o TS2 (904.4) o EQ0 o TS26 (811.8) o EQ1 o TS712 (503.2) o EQ12 o TS713 (531.2) o EQ12 o TS1283 (450.2) o EQ26 o TS1284 (469.0) o EQ26 o TS1285 (850.6) o EQ26 o TS1489 (473.8) o EQ31 o TS1838 (659.2) o EQ40 o TS1839 (666.0) o EQ40 o TS2303 (719.9) o EQ49 o TS2353 (391.4) o EQ50 o TS2354 (495.1) o EQ50 o TS2355 (898.7) o EQ50 o TS2356 (430.6) o EQ54 o TS2357 (965.7) o EQ69 o TS2358 (638.0) o EQ96 o TS2359 (970.9) o EQ113 o TS2360 (661.1) o EQ122 o TS2361 (790.0) o EQ122 o TS2362 (648.7) o EQ126 o TS2363 (509.5) o EQ152 o TS2364 (845.2) o EQ152 o TS2365 (846.6) o EQ152 o TS2366 (654.3) o EQ191 o TS2367 (547.8) o EQ194 o TS2368 (543.8) o EQ198 o TS2369 (753.0) o EQ398 o TS2370 (625.8) o EQ404 o TS2371 (643.6) o EQ518 o TS2372 (644.4) o EQ518 o TS2373 (787.6) o EQ519 o TS2374 (800.4) o EQ519 o TS2375 (642.5) o EQ589 o TS2376 (640.8) o EQ603 o TS2377 (847.5) o EQ631 o TS2378 (875.1) o EQ631 o TS2379 (935.9) o EQ750 o TS2380 (760.4) o EQ784 o TS2381 (869.4) o EQ796 o TS2382 (851.6) o EQ807 o TS2383 (851.6) o EQ840 o TS2384 (763.6) o EQ841 o TS2385 (906.4) o EQ983 o TS2386 (1052.6) o EQ1007 o TS2387 (834.0) o EQ1083 o TS2388 (869.4) o EQ1107 o TS2389 (874.5) o EQ1156 o TS2390 (877.5) o EQ1165 o TS2391 (846.5) o EQ1183 o TS2392 (846.6) o EQ1183 o TS2393 (854.0) o EQ1297 o TS2394 (859.8) o EQ1297 o TS2395 (887.7) o EQ1361 o TS2396 (886.3) o EQ1420 o TS2397 (919.4) o EQ1424 o TS2398 (1008.3) o EQ1582 o TS2399 (554.0) o DDC262 o UDC155 o o UDC156 o o UDC157 o o UDC158 o
[ EQ51 ]
C2v ENERGY= 389.6 kJ/mol ( -232.1002678 Hartree) Energy+ZPE= 381.9 kJ/mol ZPE= 0.0978062 CONNECTIONS: o TS1050 (719.9) o EQ21 o TS1286 (647.3) o EQ26 o TS1840 (857.5) o EQ40 o TS2061 (765.5) o EQ45 o TS2400 (624.3) o EQ93 o TS2401 (482.5) o EQ105 o TS2402 (991.3) o EQ129 o TS2403 (933.0) o EQ153 o TS2404 (981.4) o EQ170 o TS2405 (661.1) o EQ191 o TS2406 (682.9) o EQ284 o TS2407 (814.1) o EQ284 o TS2408 (882.1) o EQ300 o TS2409 (718.7) o EQ356 o TS2410 (689.7) o EQ367 o TS2411 (884.0) o EQ376 o TS2412 (885.4) o EQ376 o TS2413 (890.8) o EQ376 o TS2414 (920.1) o EQ388 o TS2415 (954.0) o EQ488 o TS2416 (837.7) o EQ550 o TS2417 (724.2) o EQ572 o TS2418 (732.7) o EQ572 o TS2419 (785.1) o EQ572 o TS2420 (881.1) o EQ572 o TS2421 (905.7) o EQ654 o TS2422 (805.1) o EQ672 o TS2423 (684.4) o EQ707 o TS2424 (816.0) o EQ739 o TS2425 (808.3) o EQ742 o TS2426 (853.9) o EQ777 o TS2427 (881.5) o EQ777 o TS2428 (844.8) o EQ1217 o TS2429 (925.5) o EQ1464 o TS2430 (640.1) o DDC263 o TS2431 (676.4) o DDC264 o TS2432 (769.8) o DDC265 o TS2433 (848.7) o DDC266 o TS13462 (684.1) o xx o UDC159 o o UDC160 o
[ EQ52 ]
Cs ENERGY= 393.5 kJ/mol ( -232.0987644 Hartree) Energy+ZPE= 383.4 kJ/mol ZPE= 0.0968932 CONNECTIONS: o TS1490 (496.6) o EQ31 o TS1559 (582.4) o EQ32 o TS2434 (400.4) o EQ52 o TS2435 (451.5) o EQ60 o TS2436 (790.5) o EQ60 o TS2437 (638.4) o EQ64 o TS2438 (650.4) o EQ64 o TS2439 (722.5) o EQ121 o TS2440 (779.8) o EQ122 o TS2441 (581.5) o EQ197 o TS2442 (596.9) o EQ197 o TS2443 (703.1) o EQ303 o TS2444 (731.4) o EQ327 o TS2445 (1031.3) o EQ639 o TS2446 (660.7) o EQ674 o TS2447 (717.3) o EQ784 o TS2448 (738.9) o EQ784 o TS2449 (807.4) o EQ912 o TS2450 (796.6) o EQ983 o TS2451 (873.3) o EQ1086 o TS2452 (878.5) o EQ1406 o TS2453 (672.0) o DDC267 o UDC161 o o UDC162 o o UDC163 o
[ EQ53 ]
C2v ENERGY= 394.5 kJ/mol ( -232.0983694 Hartree) Energy+ZPE= 380.3 kJ/mol ZPE= 0.0953393 CONNECTIONS: o TS83 (672.2) o EQ2 o TS454 (692.6) o EQ9 o TS1252 (592.3) o EQ25 o TS1253 (613.4) o EQ25 o TS2117 (805.9) o EQ47 o TS2454 (514.3) o EQ53 o TS2455 (602.5) o EQ53 o TS2456 (614.6) o EQ61 o TS2457 (622.6) o EQ63 o TS2458 (750.0) o EQ131 o TS2459 (998.2) o EQ196 o TS2460 (593.0) o EQ205 o TS2461 (676.5) o EQ205 o TS2462 (865.4) o EQ220 o TS2463 (697.1) o EQ268 o TS2464 (803.9) o EQ308 o TS2465 (771.3) o EQ420 o TS2466 (771.3) o EQ420 o TS2467 (729.7) o EQ754 o TS2468 (734.0) o EQ773 o TS2469 (867.6) o EQ794 o TS2470 (920.0) o DDC268 o UDC164 o o UDC165 o
[ EQ54 ]
C1 ENERGY= 395.2 kJ/mol ( -232.0981235 Hartree) Energy+ZPE= 386.2 kJ/mol ZPE= 0.0973029 CONNECTIONS: o TS27 (736.2) o EQ1 o TS28 (748.9) o EQ1 o TS29 (846.6) o EQ1 o TS714 (574.2) o EQ12 o TS715 (702.5) o EQ12 o TS1254 (707.3) o EQ25 o TS1287 (788.9) o EQ26 o TS1288 (878.8) o EQ26 o TS1367 (767.2) o EQ28 o TS2356 (430.6) o EQ50 o TS2471 (664.0) o EQ54 o TS2472 (756.6) o EQ54 o TS2473 (888.7) o EQ54 o TS2474 (633.2) o EQ60 o TS2475 (776.3) o EQ60 o TS2476 (659.8) o EQ64 o TS2477 (594.3) o EQ66 o TS2478 (701.1) o EQ77 o TS2479 (831.0) o EQ77 o TS2480 (865.9) o EQ77 o TS2481 (895.8) o EQ77 o TS2482 (462.6) o EQ91 o TS2483 (832.8) o EQ93 o TS2484 (846.6) o EQ93 o TS2485 (863.7) o EQ93 o TS2486 (715.4) o EQ95 o TS2487 (717.2) o EQ95 o TS2488 (488.0) o EQ96 o TS2489 (712.8) o EQ115 o TS2490 (694.2) o EQ135 o TS2491 (619.1) o EQ191 o TS2492 (659.1) o EQ191 o TS2493 (1022.1) o EQ203 o TS2494 (901.5) o EQ212 o TS2495 (676.5) o EQ276 o TS2496 (975.7) o EQ284 o TS2497 (906.6) o EQ302 o TS2498 (892.1) o EQ308 o TS2499 (628.9) o EQ313 o TS2500 (628.9) o EQ313 o TS2501 (671.1) o EQ313 o TS2502 (719.5) o EQ313 o TS2503 (747.5) o EQ313 o TS2504 (654.3) o EQ325 o TS2505 (788.5) o EQ380 o TS2506 (737.1) o EQ404 o TS2507 (870.4) o EQ420 o TS2508 (848.5) o EQ427 o TS2509 (759.4) o EQ482 o TS2510 (812.6) o EQ484 o TS2511 (922.9) o EQ603 o TS2512 (701.7) o EQ649 o TS2513 (779.5) o EQ658 o TS2514 (688.4) o EQ696 o TS2515 (691.2) o EQ696 o TS2516 (890.2) o EQ698 o TS2517 (912.7) o EQ777 o TS2518 (729.4) o EQ799 o TS2519 (917.2) o EQ881 o TS2520 (831.1) o EQ972 o TS2521 (810.6) o EQ1008 o TS2522 (822.1) o EQ1008 o TS2523 (832.5) o EQ1154 o TS2524 (834.5) o EQ1161 o TS2525 (1082.3) o EQ1341 o TS2526 (867.9) o EQ1364 o TS2527 (970.5) o EQ1373 o TS2528 (868.1) o EQ1374 o TS2529 (1029.7) o EQ1455 o TS2530 (1005.7) o EQ1582 o TS2531 (1027.4) o EQ1589 o TS2532 (1020.5) o EQ1595 o TS2533 (1025.5) o EQ1597 o TS2534 (1021.1) o EQ1611 o TS2535 (665.2) o DDC269 o TS2536 (696.0) o DDC270 o TS2537 (798.4) o DDC271 o TS2538 (874.5) o DDC272 o TS2539 (877.0) o DDC273 o TS2540 (910.4) o DDC274 o TS2541 (1172.0) o DDC275 o UDC166 o o UDC167 o o UDC168 o o UDC169 o o UDC170 o o UDC171 o
[ EQ55 ]
Cs ENERGY= 396.2 kJ/mol ( -232.0977404 Hartree) Energy+ZPE= 378.2 kJ/mol ZPE= 0.0938918 CONNECTIONS: o TS1405 (736.0) o EQ29 o TS1406 (785.3) o EQ29 o TS1407 (824.9) o EQ29 o TS2118 (797.8) o EQ47 o TS2542 (411.8) o EQ55 o TS2543 (761.0) o EQ75 o TS2544 (771.2) o EQ75 o TS2545 (749.9) o EQ80 o TS2546 (761.8) o EQ80 o TS2547 (862.5) o EQ222 o TS2548 (978.3) o EQ238 o TS2549 (733.9) o EQ433 o TS2550 (696.0) o EQ434 o TS2551 (695.5) o EQ436 o TS2552 (593.3) o EQ442 o TS2553 (660.8) o EQ442 o TS2554 (666.7) o EQ442 o TS2555 (738.3) o EQ449 o TS2556 (676.2) o EQ452 o TS2557 (593.8) o EQ455 o TS2558 (719.7) o EQ458 o TS2559 (596.6) o EQ460 o TS2560 (729.2) o EQ471 o TS2561 (729.8) o EQ471 o TS2562 (940.5) o EQ527 o TS2563 (822.6) o EQ558 o TS2564 (976.7) o EQ588 o TS2565 (799.0) o EQ595 o TS2566 (897.1) o EQ601 o TS2567 (802.7) o EQ638 o TS2568 (811.8) o EQ639 o TS2569 (915.1) o EQ875 o TS2570 (919.1) o EQ936 o TS2571 (793.5) o EQ940 o TS2572 (890.0) o EQ1076 o TS2573 (721.9) o DDC276 o TS2574 (792.8) o DDC277 o TS2575 (815.7) o DDC278 o TS2576 (884.7) o DDC279 o TS2577 (885.3) o DDC280 o TS2578 (886.5) o DDC281 o TS2579 (895.5) o DDC282 o UDC172 o o UDC173 o o UDC174 o o UDC175 o
[ EQ56 ]
C1 ENERGY= 396.7 kJ/mol ( -232.0975328 Hartree) Energy+ZPE= 380.8 kJ/mol ZPE= 0.0946777 CONNECTIONS: o TS127 (711.6) o EQ3 o TS170 (713.0) o EQ4 o TS1791 (720.4) o EQ37 o TS1802 (747.6) o EQ38 o TS2580 (396.7) o EQ56 o TS2581 (947.4) o EQ85 o TS2582 (585.2) o EQ237 o TS2583 (838.0) o EQ476 o TS2584 (607.1) o EQ492 o TS2585 (613.9) o EQ492 o TS2586 (659.5) o EQ529 o TS2587 (664.7) o EQ532 o TS2588 (1035.1) o EQ895 o TS2589 (857.8) o EQ926 o TS2590 (807.6) o DDC283 o TS2591 (807.8) o DDC284 o TS2592 (912.2) o DDC285 o UDC176 o o UDC177 o
[ EQ57 ]
C1 ENERGY= 396.7 kJ/mol ( -232.0975323 Hartree) Energy+ZPE= 380.8 kJ/mol ZPE= 0.0946768 CONNECTIONS: o TS2593 (800.8) o EQ86 o TS2594 (947.4) o EQ86 o TS2595 (774.4) o EQ123 o TS2596 (931.8) o EQ156 o TS2597 (525.2) o EQ169 o TS2598 (526.4) o EQ177 o TS2599 (526.4) o EQ178 o TS2600 (795.0) o EQ244 o TS2601 (897.1) o EQ244 o TS2602 (618.7) o EQ348 o TS2603 (807.6) o EQ348 o TS2604 (661.2) o EQ400 o TS2605 (684.6) o EQ400 o TS2606 (634.2) o EQ529 o TS2607 (761.4) o EQ532 o TS2608 (664.7) o EQ533 o TS2609 (664.7) o EQ534 o TS2610 (915.7) o EQ551 o TS2611 (718.2) o EQ746 o TS2612 (861.8) o EQ968 o TS2613 (890.8) o EQ1023 o UDC178 o o UDC179 o o UDC180 o o UDC181 o
[ EQ58 ]
C1 ENERGY= 396.8 kJ/mol ( -232.0975281 Hartree) Energy+ZPE= 380.9 kJ/mol ZPE= 0.0947040 CONNECTIONS: o TS1803 (720.4) o EQ38 o TS2614 (396.8) o EQ58 o TS2615 (631.5) o EQ73 o TS2616 (525.2) o EQ168 o TS2617 (526.4) o EQ178 o TS2618 (841.7) o EQ178 o TS2619 (664.7) o EQ537 o TS2620 (635.3) o EQ540 o TS2621 (663.0) o EQ551 o TS2622 (685.6) o EQ596 o TS2623 (1160.8) o DDC286 o UDC182 o o UDC183 o o UDC184 o o UDC185 o
[ EQ59 ]
Cs ENERGY= 400.4 kJ/mol ( -232.0961233 Hartree) Energy+ZPE= 384.0 kJ/mol ZPE= 0.0945068 CONNECTIONS: o TS1111 (943.8) o EQ22 o TS2062 (628.6) o EQ45 o TS2624 (405.1) o EQ59 o TS2625 (775.2) o EQ59 o TS2626 (857.9) o EQ59 o TS2627 (862.0) o EQ59 o TS2628 (886.8) o EQ62 o TS2629 (749.3) o EQ67 o TS2630 (691.2) o EQ75 o TS2631 (781.8) o EQ75 o TS2632 (878.3) o EQ75 o TS2633 (885.6) o EQ75 o TS2634 (669.9) o EQ80 o TS2635 (813.8) o EQ80 o TS2636 (862.0) o EQ80 o TS2637 (787.3) o EQ103 o TS2638 (837.8) o EQ176 o TS2639 (861.6) o EQ192 o TS2640 (861.6) o EQ192 o TS2641 (536.9) o EQ225 o TS2642 (535.7) o EQ227 o TS2643 (905.1) o EQ243 o TS2644 (1057.7) o EQ283 o TS2645 (880.0) o EQ300 o TS2646 (887.4) o EQ353 o TS2647 (890.2) o EQ354 o TS2648 (730.7) o EQ381 o TS2649 (877.1) o EQ384 o TS2650 (696.3) o EQ400 o TS2651 (823.3) o EQ400 o TS2652 (855.6) o EQ400 o TS2653 (580.7) o EQ405 o TS2654 (580.8) o EQ409 o TS2655 (629.8) o EQ419 o TS2656 (875.8) o EQ421 o TS2657 (590.7) o EQ428 o TS2658 (602.7) o EQ487 o TS2659 (605.5) o EQ497 o TS2660 (662.8) o EQ497 o TS2661 (628.3) o EQ581 o TS2662 (628.3) o EQ581 o TS2663 (813.1) o EQ592 o TS2664 (682.5) o EQ628 o TS2665 (716.4) o EQ628 o TS2666 (699.7) o EQ643 o TS2667 (985.3) o EQ702 o TS2668 (1033.3) o EQ845 o TS2669 (1104.8) o EQ845 o TS2670 (1016.7) o EQ849 o TS2671 (867.7) o EQ991 o TS2672 (867.8) o EQ1028 o TS2673 (825.1) o EQ1093 o TS2674 (848.8) o EQ1188 o TS2675 (852.0) o EQ1193 o TS2676 (860.4) o EQ1193 o TS2677 (856.2) o EQ1196 o TS2678 (864.2) o EQ1196 o TS2679 (857.2) o EQ1199 o TS2680 (855.5) o EQ1303 o TS2681 (855.5) o EQ1303 o TS2682 (861.4) o EQ1303 o TS2683 (955.3) o EQ1480 o TS2684 (774.8) o DDC287 o TS2685 (867.8) o DDC288 o TS2686 (879.7) o DDC289 o TS2687 (956.6) o DDC290 o TS2688 (1034.9) o DDC291 o TS2689 (1064.5) o DDC292 o UDC186 o o UDC187 o o UDC188 o
[ EQ60 ]
C1 ENERGY= 402.5 kJ/mol ( -232.0953425 Hartree) Energy+ZPE= 392.5 kJ/mol ZPE= 0.0969445 CONNECTIONS: o TS232 (779.4) o EQ5 o TS328 (946.9) o EQ6 o TS600 (875.8) o EQ11 o TS601 (944.0) o EQ11 o TS716 (650.4) o EQ12 o TS1560 (826.7) o EQ32 o TS1561 (895.5) o EQ32 o TS1601 (766.5) o EQ34 o TS2195 (541.3) o EQ48 o TS2196 (609.6) o EQ48 o TS2197 (685.1) o EQ48 o TS2435 (451.5) o EQ52 o TS2436 (790.5) o EQ52 o TS2474 (633.2) o EQ54 o TS2475 (776.3) o EQ54 o TS2690 (776.0) o EQ60 o TS2691 (954.6) o EQ60 o TS2692 (602.9) o EQ69 o TS2693 (802.8) o EQ69 o TS2694 (573.6) o EQ89 o TS2695 (853.6) o EQ89 o TS2696 (777.4) o EQ96 o TS2697 (718.5) o EQ122 o TS2698 (785.4) o EQ122 o TS2699 (799.5) o EQ122 o TS2700 (475.2) o EQ125 o TS2701 (501.6) o EQ127 o TS2702 (528.3) o EQ191 o TS2703 (666.8) o EQ191 o TS2704 (686.0) o EQ197 o TS2705 (741.9) o EQ197 o TS2706 (717.5) o EQ198 o TS2707 (556.2) o EQ229 o TS2708 (807.7) o EQ229 o TS2709 (609.3) o EQ335 o TS2710 (747.9) o EQ350 o TS2711 (733.3) o EQ373 o TS2712 (830.4) o EQ380 o TS2713 (821.8) o EQ398 o TS2714 (689.3) o EQ464 o TS2715 (700.2) o EQ464 o TS2716 (933.7) o EQ474 o TS2717 (950.8) o EQ474 o TS2718 (706.6) o EQ558 o TS2719 (1079.4) o EQ572 o TS2720 (675.8) o EQ601 o TS2721 (648.1) o EQ615 o TS2722 (652.6) o EQ631 o TS2723 (660.1) o EQ674 o TS2724 (749.8) o EQ690 o TS2725 (706.4) o EQ696 o TS2726 (706.4) o EQ696 o TS2727 (994.4) o EQ711 o TS2728 (787.9) o EQ714 o TS2729 (767.1) o EQ856 o TS2730 (769.0) o EQ856 o TS2731 (779.1) o EQ900 o TS2732 (1027.3) o EQ1068 o TS2733 (1197.1) o EQ1121 o TS2734 (931.3) o EQ1317 o TS2735 (868.9) o EQ1351 o TS2736 (879.0) o EQ1406 o TS2737 (907.4) o EQ1406 o TS2738 (938.9) o EQ1528 o TS2739 (936.3) o EQ1533 o TS2740 (948.0) o EQ1534 o TS2741 (954.1) o EQ1534 o TS2742 (936.0) o EQ1536 o TS2743 (764.9) o DDC293 o TS2744 (802.9) o DDC294 o TS2745 (860.8) o DDC295 o TS2746 (875.9) o DDC296 o UDC189 o o UDC190 o o UDC191 o o UDC192 o o UDC193 o o UDC194 o
[ EQ61 ]
Cs ENERGY= 402.7 kJ/mol ( -232.0952781 Hartree) Energy+ZPE= 386.1 kJ/mol ZPE= 0.0944386 CONNECTIONS: o TS1255 (619.6) o EQ25 o TS1256 (782.7) o EQ25 o TS1692 (624.5) o EQ35 o TS1751 (740.6) o EQ36 o TS2008 (645.0) o EQ44 o TS2304 (645.3) o EQ49 o TS2456 (614.6) o EQ53 o TS2747 (428.3) o EQ63 o TS2748 (682.0) o EQ88 o TS2749 (706.7) o EQ93 o TS2750 (628.8) o EQ102 o TS2751 (825.3) o EQ129 o TS2752 (751.0) o EQ130 o TS2753 (712.6) o EQ163 o TS2754 (699.8) o EQ170 o TS2755 (823.2) o EQ171 o TS2756 (665.0) o EQ205 o TS2757 (575.7) o EQ251 o TS2758 (559.1) o EQ257 o TS2759 (586.7) o EQ258 o TS2760 (888.4) o EQ272 o TS2761 (681.7) o EQ319 o TS2762 (878.1) o EQ328 o TS2763 (657.6) o EQ349 o TS2764 (790.0) o EQ398 o TS2765 (658.3) o EQ530 o TS2766 (644.6) o EQ531 o TS2767 (668.2) o EQ531 o TS2768 (1077.6) o EQ627 o TS2769 (824.4) o EQ633 o TS2770 (682.5) o EQ641 o TS2771 (686.3) o EQ669 o TS2772 (718.3) o EQ776 o TS2773 (720.4) o EQ776 o TS2774 (900.7) o EQ1473 o TS2775 (900.9) o EQ1473 o TS2776 (809.1) o DDC297 o TS2777 (901.7) o DDC298 o TS2778 (989.3) o DDC299 o UDC195 o o UDC196 o
[ EQ62 ]
Cs ENERGY= 405.5 kJ/mol ( -232.0942125 Hartree) Energy+ZPE= 393.3 kJ/mol ZPE= 0.0960996 CONNECTIONS: o TS515 (582.3) o EQ10 o TS516 (770.0) o EQ10 o TS925 (615.9) o EQ14 o TS926 (672.9) o EQ14 o TS1051 (766.8) o EQ21 o TS1158 (701.9) o EQ23 o TS1841 (776.1) o EQ40 o TS2628 (886.8) o EQ59 o TS2779 (655.9) o EQ62 o TS2780 (783.9) o EQ120 o TS2781 (851.7) o EQ120 o TS2782 (838.4) o EQ242 o TS2783 (903.5) o EQ266 o TS2784 (826.0) o EQ303 o TS2785 (854.9) o EQ327 o TS2786 (577.6) o EQ354 o TS2787 (747.2) o EQ367 o TS2788 (746.7) o EQ368 o TS2789 (808.6) o EQ398 o TS2790 (966.3) o EQ442 o TS2791 (615.4) o EQ486 o TS2792 (660.2) o EQ486 o TS2793 (611.2) o EQ505 o TS2794 (613.1) o EQ505 o TS2795 (652.6) o EQ505 o TS2796 (697.7) o EQ591 o TS2797 (954.6) o EQ591 o TS2798 (723.9) o EQ599 o TS2799 (733.7) o EQ622 o TS2800 (698.7) o EQ624 o TS2801 (652.4) o EQ629 o TS2802 (652.4) o EQ629 o TS2803 (686.7) o EQ646 o TS2804 (936.0) o EQ647 o TS2805 (666.5) o EQ648 o TS2806 (826.5) o EQ654 o TS2807 (730.9) o EQ657 o TS2808 (705.2) o EQ684 o TS2809 (1026.1) o EQ777 o TS2810 (949.3) o EQ778 o TS2811 (848.6) o EQ819 o TS2812 (872.4) o EQ819 o TS2813 (804.6) o EQ882 o TS2814 (807.6) o EQ882 o TS2815 (922.0) o EQ1189 o TS2816 (923.1) o EQ1343 o TS2817 (914.2) o EQ1492 o TS2818 (921.9) o EQ1492 o TS2819 (972.9) o EQ1549 o TS2820 (831.0) o DDC300 o UDC197 o o UDC198 o o UDC199 o
[ EQ63 ]
Cs ENERGY= 408.2 kJ/mol ( -232.0931846 Hartree) Energy+ZPE= 391.5 kJ/mol ZPE= 0.0943710 CONNECTIONS: o TS128 (670.8) o EQ3 o TS171 (669.8) o EQ4 o TS1257 (619.2) o EQ25 o TS1289 (690.9) o EQ26 o TS1693 (738.9) o EQ35 o TS1752 (719.0) o EQ36 o TS1753 (739.6) o EQ36 o TS1911 (617.1) o EQ41 o TS1941 (628.8) o EQ42 o TS2457 (622.6) o EQ53 o TS2747 (428.3) o EQ61 o TS2821 (590.7) o EQ63 o TS2822 (760.2) o EQ67 o TS2823 (681.5) o EQ94 o TS2824 (790.5) o EQ94 o TS2825 (650.1) o EQ205 o TS2826 (654.9) o EQ205 o TS2827 (693.4) o EQ205 o TS2828 (735.9) o EQ205 o TS2829 (780.6) o EQ205 o TS2830 (647.1) o EQ221 o TS2831 (561.3) o EQ251 o TS2832 (558.9) o EQ256 o TS2833 (561.6) o EQ256 o TS2834 (906.5) o EQ257 o TS2835 (567.4) o EQ272 o TS2836 (595.7) o EQ292 o TS2837 (716.0) o EQ342 o TS2838 (858.7) o EQ342 o TS2839 (665.6) o EQ398 o TS2840 (717.8) o EQ441 o TS2841 (968.7) o EQ501 o TS2842 (675.5) o EQ580 o TS2843 (683.7) o EQ580 o TS2844 (690.6) o EQ668 o TS2845 (867.9) o EQ688 o TS2846 (743.8) o EQ761 o TS2847 (751.3) o DDC301 o TS2848 (813.8) o DDC302 o TS2849 (828.6) o DDC303 o TS2850 (925.4) o DDC304 o UDC200 o o UDC201 o
[ EQ64 ]
C1 ENERGY= 410.4 kJ/mol ( -232.0923284 Hartree) Energy+ZPE= 402.7 kJ/mol ZPE= 0.0977956 CONNECTIONS: o TS829 (515.8) o EQ13 o TS1491 (561.3) o EQ31 o TS2437 (638.4) o EQ52 o TS2438 (650.4) o EQ52 o TS2476 (659.8) o EQ54 o TS2851 (413.6) o EQ64 o TS2852 (485.9) o EQ89 o TS2853 (488.0) o EQ89 o TS2854 (882.0) o EQ89 o TS2855 (629.8) o EQ109 o TS2856 (840.3) o EQ118 o TS2857 (1102.9) o EQ118 o TS2858 (808.3) o EQ123 o TS2859 (831.2) o EQ128 o TS2860 (876.3) o EQ233 o TS2861 (976.2) o EQ246 o TS2862 (697.1) o EQ368 o TS2863 (973.7) o EQ375 o TS2864 (873.0) o EQ380 o TS2865 (765.8) o EQ390 o TS2866 (849.8) o EQ390 o TS2867 (695.6) o EQ454 o TS2868 (700.0) o EQ454 o TS2869 (655.8) o EQ464 o TS2870 (701.8) o EQ464 o TS2871 (869.9) o EQ464 o TS2872 (703.3) o EQ707 o TS2873 (778.2) o EQ814 o TS2874 (932.3) o EQ823 o TS2875 (848.8) o EQ1232 o TS2876 (861.2) o EQ1276 o TS2877 (902.4) o EQ1347 o TS2878 (892.6) o EQ1437 o TS2879 (895.5) o EQ1445 o TS2880 (934.7) o EQ1452 o TS2881 (783.1) o DDC305 o TS2882 (804.5) o DDC306 o UDC202 o o UDC203 o o UDC204 o o UDC205 o
[ EQ65 ]
Cs ENERGY= 410.9 kJ/mol ( -232.0921244 Hartree) Energy+ZPE= 399.1 kJ/mol ZPE= 0.0962504 CONNECTIONS: o TS30 (546.5) o EQ1 o TS31 (553.9) o EQ1 o TS32 (641.4) o EQ1 o TS33 (641.4) o EQ1 o TS34 (711.6) o EQ1 o TS830 (716.6) o EQ13 o TS1052 (681.3) o EQ21 o TS1290 (661.9) o EQ26 o TS1602 (694.4) o EQ34 o TS1603 (791.8) o EQ34 o TS2883 (558.3) o EQ65 o TS2884 (674.9) o EQ65 o TS2885 (636.1) o EQ66 o TS2886 (747.9) o EQ70 o TS2887 (743.4) o EQ94 o TS2888 (778.4) o EQ107 o TS2889 (596.7) o EQ108 o TS2890 (685.7) o EQ198 o TS2891 (698.6) o EQ204 o TS2892 (720.1) o EQ205 o TS2893 (703.3) o EQ312 o TS2894 (685.8) o EQ313 o TS2895 (712.2) o EQ451 o TS2896 (828.0) o EQ493 o TS2897 (624.6) o EQ499 o TS2898 (705.0) o EQ550 o TS2899 (794.9) o EQ553 o TS2900 (723.9) o EQ725 o TS2901 (729.3) o EQ754 o TS2902 (790.1) o EQ773 o TS2903 (714.2) o EQ779 o TS2904 (724.0) o EQ798 o TS2905 (868.0) o EQ847 o TS2906 (854.6) o EQ907 o TS2907 (1027.4) o EQ1543 o TS2908 (868.2) o DDC307 o UDC206 o o UDC207 o o UDC208 o
[ EQ66 ]
Cs ENERGY= 411.6 kJ/mol ( -232.0918837 Hartree) Energy+ZPE= 399.6 kJ/mol ZPE= 0.0961533 CONNECTIONS: o TS831 (507.7) o EQ13 o TS832 (653.6) o EQ13 o TS2198 (890.9) o EQ48 o TS2477 (594.3) o EQ54 o TS2885 (636.1) o EQ65 o TS2909 (849.8) o EQ66 o TS2910 (868.3) o EQ66 o TS2911 (925.6) o EQ68 o TS2912 (468.8) o EQ69 o TS2913 (724.5) o EQ69 o TS2914 (838.9) o EQ93 o TS2915 (663.0) o EQ102 o TS2916 (736.2) o EQ102 o TS2917 (789.8) o EQ102 o TS2918 (937.8) o EQ126 o TS2919 (803.7) o EQ128 o TS2920 (694.3) o EQ148 o TS2921 (701.7) o EQ148 o TS2922 (878.2) o EQ148 o TS2923 (886.8) o EQ197 o TS2924 (822.2) o EQ224 o TS2925 (765.9) o EQ233 o TS2926 (605.3) o EQ263 o TS2927 (797.7) o EQ283 o TS2928 (720.5) o EQ300 o TS2929 (936.1) o EQ395 o TS2930 (599.4) o EQ401 o TS2931 (646.8) o EQ408 o TS2932 (969.9) o EQ408 o TS2933 (620.4) o EQ443 o TS2934 (766.6) o EQ443 o TS2935 (844.1) o EQ443 o TS2936 (862.2) o EQ473 o TS2937 (705.0) o EQ555 o TS2938 (683.1) o EQ629 o TS2939 (887.0) o EQ653 o TS2940 (680.1) o EQ654 o TS2941 (733.2) o EQ777 o TS2942 (911.2) o EQ795 o TS2943 (765.6) o EQ856 o TS2944 (791.0) o EQ965 o TS2945 (1009.4) o EQ972 o TS2946 (1027.1) o EQ972 o TS2947 (979.6) o EQ1256 o TS2948 (882.5) o EQ1289 o TS2949 (874.9) o EQ1383 o TS2950 (886.5) o EQ1383 o TS2951 (892.6) o EQ1395 o TS2952 (898.6) o EQ1400 o TS2953 (880.4) o EQ1406 o TS2954 (964.9) o EQ1478 o TS2955 (841.5) o DDC308 o UDC209 o o UDC210 o o UDC211 o o UDC212 o o UDC213 o
[ EQ67 ]
Cs ENERGY= 411.8 kJ/mol ( -232.0918061 Hartree) Energy+ZPE= 394.1 kJ/mol ZPE= 0.0940030 CONNECTIONS: o TS833 (618.9) o EQ13 o TS1112 (685.3) o EQ22 o TS1113 (728.2) o EQ22 o TS1114 (846.9) o EQ22 o TS1115 (921.1) o EQ22 o TS1116 (933.3) o EQ22 o TS1461 (702.9) o EQ30 o TS1462 (726.5) o EQ30 o TS1463 (844.8) o EQ30 o TS2063 (884.8) o EQ45 o TS2629 (749.3) o EQ59 o TS2822 (760.2) o EQ63 o TS2956 (416.5) o EQ67 o TS2957 (584.2) o EQ67 o TS2958 (584.7) o EQ67 o TS2959 (637.1) o EQ67 o TS2960 (790.8) o EQ67 o TS2961 (789.6) o EQ78 o TS2962 (830.7) o EQ100 o TS2963 (621.2) o EQ131 o TS2964 (783.6) o EQ131 o TS2965 (616.8) o EQ140 o TS2966 (740.5) o EQ230 o TS2967 (743.6) o EQ230 o TS2968 (738.3) o EQ232 o TS2969 (760.4) o EQ232 o TS2970 (773.5) o EQ237 o TS2971 (854.4) o EQ244 o TS2972 (613.3) o EQ258 o TS2973 (735.5) o EQ271 o TS2974 (571.5) o EQ394 o TS2975 (596.9) o EQ394 o TS2976 (599.1) o EQ394 o TS2977 (727.4) o EQ421 o TS2978 (955.3) o EQ421 o TS2979 (728.2) o EQ446 o TS2980 (856.6) o EQ462 o TS2981 (936.2) o EQ582 o TS2982 (878.4) o EQ744 o TS2983 (701.0) o EQ761 o TS2984 (701.5) o EQ761 o TS2985 (973.2) o EQ1023 o TS2986 (963.1) o EQ1030 o TS2987 (902.5) o EQ1357 o TS2988 (904.6) o EQ1360 o TS2989 (914.2) o EQ1421 o TS2990 (909.4) o EQ1428 o TS2991 (678.2) o DDC309 o TS2992 (792.2) o DDC310 o TS2993 (829.7) o DDC311 o UDC214 o o UDC215 o o UDC216 o o UDC217 o
[ EQ68 ]
C1 ENERGY= 412.2 kJ/mol ( -232.0916415 Hartree) Energy+ZPE= 399.2 kJ/mol ZPE= 0.0958038 CONNECTIONS: o TS35 (472.1) o EQ1 o TS84 (578.8) o EQ2 o TS329 (713.1) o EQ6 o TS1258 (499.8) o EQ25 o TS2911 (925.6) o EQ66 o TS2994 (413.7) o EQ68 o TS2995 (883.6) o EQ93 o TS2996 (688.8) o EQ101 o TS2997 (725.3) o EQ102 o TS2998 (873.9) o EQ102 o TS2999 (876.9) o EQ102 o TS3000 (546.9) o EQ112 o TS3001 (667.7) o EQ114 o TS3002 (715.4) o EQ148 o TS3003 (869.2) o EQ148 o TS3004 (760.0) o EQ249 o TS3005 (790.9) o EQ249 o TS3006 (1087.6) o EQ249 o TS3007 (744.1) o EQ283 o TS3008 (551.4) o EQ308 o TS3009 (914.8) o EQ401 o TS3010 (929.2) o EQ401 o TS3011 (603.4) o EQ427 o TS3012 (696.9) o EQ427 o TS3013 (739.6) o EQ443 o TS3014 (648.4) o EQ451 o TS3015 (998.5) o EQ629 o TS3016 (776.2) o EQ840 o TS3017 (778.1) o EQ840 o TS3018 (772.2) o EQ841 o TS3019 (772.3) o EQ841 o TS3020 (803.8) o EQ996 o TS3021 (852.6) o EQ1086 o TS3022 (864.4) o EQ1356 o TS3023 (917.4) o EQ1481 o TS3024 (908.9) o EQ1482 o TS3025 (912.0) o EQ1482 o TS3026 (891.2) o DDC312 o TS3027 (896.6) o DDC313 o TS3028 (986.2) o DDC314 o UDC218 o o UDC219 o
[ EQ69 ]
C1 ENERGY= 414.8 kJ/mol ( -232.0906572 Hartree) Energy+ZPE= 406.9 kJ/mol ZPE= 0.0977446 CONNECTIONS: o TS927 (934.1) o EQ14 o TS1291 (547.1) o EQ26 o TS2357 (965.7) o EQ50 o TS2692 (602.9) o EQ60 o TS2693 (802.8) o EQ60 o TS2912 (468.8) o EQ66 o TS2913 (724.5) o EQ66 o TS3029 (436.9) o EQ69 o TS3030 (921.4) o EQ69 o TS3031 (1012.4) o EQ69 o TS3032 (545.6) o EQ71 o TS3033 (470.1) o EQ93 o TS3034 (714.7) o EQ93 o TS3035 (835.4) o EQ93 o TS3036 (845.2) o EQ113 o TS3037 (825.3) o EQ119 o TS3038 (805.2) o EQ148 o TS3039 (588.8) o EQ338 o TS3040 (800.0) o EQ338 o TS3041 (842.3) o EQ410 o TS3042 (913.2) o EQ410 o TS3043 (690.7) o EQ427 o TS3044 (716.7) o EQ427 o TS3045 (928.4) o EQ521 o TS3046 (828.4) o EQ550 o TS3047 (658.3) o EQ557 o TS3048 (662.3) o EQ557 o TS3049 (687.2) o EQ584 o TS3050 (811.9) o EQ592 o TS3051 (743.5) o EQ726 o TS3052 (749.2) o EQ726 o TS3053 (692.0) o EQ748 o TS3054 (816.8) o EQ781 o TS3055 (728.0) o EQ784 o TS3056 (747.2) o EQ784 o TS3057 (742.6) o EQ786 o TS3058 (743.0) o EQ786 o TS3059 (878.2) o EQ1108 o TS3060 (854.0) o EQ1289 o TS3061 (876.6) o EQ1408 o TS3062 (901.8) o EQ1408 o TS3063 (906.7) o EQ1460 o TS3064 (904.9) o EQ1480 o TS3065 (908.5) o EQ1480 o TS3066 (931.4) o EQ1488 o TS3067 (772.3) o DDC315 o TS3068 (778.6) o DDC316 o TS3069 (831.7) o DDC317 o TS3070 (831.7) o DDC318 o TS3071 (982.0) o DDC319 o UDC220 o o UDC221 o o UDC222 o o UDC223 o o UDC224 o
[ EQ70 ]
Cs ENERGY= 418.0 kJ/mol ( -232.0894209 Hartree) Energy+ZPE= 402.9 kJ/mol ZPE= 0.0950049 CONNECTIONS: o TS717 (872.6) o EQ12 o TS1053 (765.3) o EQ21 o TS1562 (883.8) o EQ32 o TS1563 (888.9) o EQ32 o TS2886 (747.9) o EQ65 o TS3072 (529.4) o EQ70 o TS3073 (536.1) o EQ70 o TS3074 (697.3) o EQ70 o TS3075 (700.2) o EQ70 o TS3076 (792.2) o EQ70 o TS3077 (460.0) o EQ98 o TS3078 (523.1) o EQ98 o TS3079 (793.8) o EQ98 o TS3080 (799.4) o EQ98 o TS3081 (567.7) o EQ121 o TS3082 (691.7) o EQ122 o TS3083 (681.4) o EQ129 o TS3084 (688.6) o EQ130 o TS3085 (792.1) o EQ148 o TS3086 (691.2) o EQ156 o TS3087 (674.4) o EQ159 o TS3088 (696.4) o EQ180 o TS3089 (693.6) o EQ181 o TS3090 (1041.0) o EQ181 o TS3091 (697.8) o EQ183 o TS3092 (665.7) o EQ198 o TS3093 (512.1) o EQ203 o TS3094 (784.3) o EQ204 o TS3095 (744.3) o EQ229 o TS3096 (737.3) o EQ234 o TS3097 (662.6) o EQ302 o TS3098 (751.3) o EQ302 o TS3099 (752.4) o EQ302 o TS3100 (662.1) o EQ303 o TS3101 (889.0) o EQ397 o TS3102 (828.5) o EQ544 o TS3103 (891.0) o EQ555 o TS3104 (651.8) o EQ602 o TS3105 (767.7) o EQ602 o TS3106 (793.5) o EQ602 o TS3107 (661.9) o EQ690 o TS3108 (661.1) o EQ691 o TS3109 (668.5) o EQ705 o TS3110 (694.5) o EQ751 o TS3111 (696.3) o EQ756 o TS3112 (791.2) o EQ953 o TS3113 (1044.0) o EQ1060 o TS3114 (1045.3) o EQ1081 o TS3115 (1047.0) o EQ1089 o TS3116 (1042.9) o EQ1136 o TS3117 (1050.0) o EQ1151 o TS3118 (857.7) o EQ1321 o TS3119 (861.4) o EQ1321 o TS3120 (1028.8) o EQ1321 o TS3121 (863.4) o EQ1340 o TS3122 (866.0) o EQ1340 o TS3123 (861.9) o EQ1341 o TS3124 (865.6) o EQ1341 o TS3125 (867.7) o EQ1341 o TS3126 (867.7) o EQ1341 o TS3127 (873.7) o EQ1369 o TS3128 (1005.3) o EQ1582 o TS3129 (1028.9) o EQ1617 o TS3130 (1037.8) o EQ1620 o TS3131 (713.1) o DDC320 o TS3132 (730.0) o DDC321 o TS3133 (855.1) o DDC322 o TS3134 (860.9) o DDC323 o TS3135 (925.9) o DDC324 o TS3136 (1074.9) o DDC325 o UDC225 o o UDC226 o o UDC227 o o UDC228 o o UDC229 o
[ EQ71 ]
C2v ENERGY= 420.4 kJ/mol ( -232.0885139 Hartree) Energy+ZPE= 410.3 kJ/mol ZPE= 0.0968846 CONNECTIONS: o TS517 (655.8) o EQ10 o TS518 (779.9) o EQ10 o TS718 (734.1) o EQ12 o TS1492 (662.4) o EQ31 o TS1604 (692.0) o EQ34 o TS1842 (566.6) o EQ40 o TS3032 (545.6) o EQ69 o TS3137 (660.8) o EQ125 o TS3138 (735.0) o EQ133 o TS3139 (749.1) o EQ148 o TS3140 (740.4) o EQ221 o TS3141 (591.4) o EQ261 o TS3142 (585.4) o EQ263 o TS3143 (956.9) o EQ347 o TS3144 (568.1) o EQ349 o TS3145 (570.4) o EQ349 o TS3146 (798.6) o EQ380 o TS3147 (901.8) o EQ410 o TS3148 (655.7) o EQ494 o TS3149 (639.4) o EQ521 o TS3150 (794.7) o EQ610 o TS3151 (802.3) o EQ610 o TS3152 (828.9) o EQ861 o TS3153 (1155.9) o EQ1246 o TS3154 (880.0) o EQ1259 o TS3155 (966.6) o EQ1520 o TS3156 (941.3) o EQ1529 o TS3157 (969.3) o EQ1531 o TS3158 (788.8) o DDC326 o TS3159 (811.9) o DDC327 o TS3160 (864.0) o DDC328 o TS3161 (927.5) o DDC329 o UDC230 o o UDC231 o o UDC232 o
[ EQ72 ]
C1 ENERGY= 421.3 kJ/mol ( -232.0881669 Hartree) Energy+ZPE= 405.8 kJ/mol ZPE= 0.0948281 CONNECTIONS: o TS3162 (437.7) o EQ78 o TS3163 (759.8) o EQ78 o TS3164 (889.5) o EQ78 o TS3165 (713.8) o EQ169 o TS3166 (867.1) o DDC330 o UDC233 o
[ EQ73 ]
Cs ENERGY= 421.3 kJ/mol ( -232.0881625 Hartree) Energy+ZPE= 405.6 kJ/mol ZPE= 0.0947789 CONNECTIONS: o TS129 (705.0) o EQ3 o TS1694 (924.5) o EQ35 o TS2615 (631.5) o EQ58 o TS3167 (421.6) o EQ73 o TS3168 (764.8) o EQ78 o TS3169 (784.3) o EQ123 o TS3170 (689.3) o EQ168 o TS3171 (755.1) o EQ177 o TS3172 (787.2) o EQ177 o TS3173 (760.8) o EQ178 o TS3174 (771.6) o EQ178 o TS3175 (777.5) o EQ178 o TS3176 (683.4) o EQ184 o TS3177 (691.0) o EQ237 o TS3178 (710.3) o EQ278 o TS3179 (672.1) o EQ446 o TS3180 (786.2) o EQ468 o TS3181 (780.2) o EQ535 o TS3182 (632.8) o EQ549 o TS3183 (747.3) o EQ827 o TS3184 (769.6) o EQ872 o TS3185 (794.9) o DDC331 o TS3186 (804.9) o DDC332 o TS3187 (806.1) o DDC333 o TS3188 (923.1) o DDC334 o UDC234 o
[ EQ74 ]
Cs ENERGY= 421.8 kJ/mol ( -232.0879822 Hartree) Energy+ZPE= 408.7 kJ/mol ZPE= 0.0957704 CONNECTIONS: o TS233 (646.6) o EQ5 o TS234 (677.3) o EQ5 o TS235 (677.4) o EQ5 o TS330 (624.4) o EQ6 o TS602 (578.4) o EQ11 o TS603 (648.8) o EQ11 o TS604 (670.5) o EQ11 o TS605 (671.1) o EQ11 o TS606 (865.0) o EQ11 o TS928 (691.8) o EQ14 o TS1159 (692.4) o EQ23 o TS1605 (731.9) o EQ34 o TS1976 (1120.6) o EQ43 o TS3189 (797.1) o EQ76 o TS3190 (724.7) o EQ81 o TS3191 (894.1) o EQ123 o TS3192 (850.7) o EQ157 o TS3193 (794.2) o EQ171 o TS3194 (752.5) o EQ197 o TS3195 (854.5) o EQ197 o TS3196 (868.4) o EQ220 o TS3197 (874.0) o EQ220 o TS3198 (905.3) o EQ240 o TS3199 (1097.2) o EQ240 o TS3200 (676.8) o EQ298 o TS3201 (624.3) o EQ545 o TS3202 (623.3) o EQ552 o TS3203 (673.6) o EQ552 o TS3204 (693.2) o EQ573 o TS3205 (770.0) o EQ580 o TS3206 (768.1) o EQ593 o TS3207 (705.8) o EQ595 o TS3208 (715.5) o EQ598 o TS3209 (719.5) o EQ601 o TS3210 (733.7) o EQ622 o TS3211 (733.7) o EQ622 o TS3212 (662.1) o EQ627 o TS3213 (683.0) o EQ634 o TS3214 (1015.6) o EQ667 o TS3215 (692.4) o EQ689 o TS3216 (695.9) o EQ753 o TS3217 (737.9) o EQ815 o TS3218 (795.4) o EQ904 o TS3219 (1071.9) o EQ1014 o TS3220 (939.2) o EQ1214 o TS3221 (997.2) o EQ1245 o TS3222 (909.2) o EQ1368 o TS3223 (911.4) o EQ1368 o TS3224 (984.0) o EQ1542 o TS3225 (1002.6) o EQ1583 o TS3226 (1119.0) o EQ1625 o TS3227 (740.6) o DDC335 o TS3228 (814.4) o DDC336 o TS3229 (815.4) o DDC337 o TS3230 (838.7) o DDC338 o TS3231 (851.0) o DDC339 o TS3232 (1183.8) o DDC340 o UDC235 o o UDC236 o o UDC237 o
[ EQ75 ]
C1 ENERGY= 422.4 kJ/mol ( -232.0877512 Hartree) Energy+ZPE= 404.7 kJ/mol ZPE= 0.0940163 CONNECTIONS: o TS719 (765.0) o EQ12 o TS1606 (853.3) o EQ34 o TS2543 (761.0) o EQ55 o TS2544 (771.2) o EQ55 o TS2630 (691.2) o EQ59 o TS2631 (781.8) o EQ59 o TS2632 (878.3) o EQ59 o TS2633 (885.6) o EQ59 o TS3233 (430.1) o EQ75 o TS3234 (614.9) o EQ75 o TS3235 (617.0) o EQ75 o TS3236 (763.8) o EQ75 o TS3237 (793.2) o EQ75 o TS3238 (796.7) o EQ75 o TS3239 (839.0) o EQ75 o TS3240 (891.5) o EQ75 o TS3241 (891.7) o EQ75 o TS3242 (893.3) o EQ75 o TS3243 (799.6) o EQ80 o TS3244 (873.9) o EQ80 o TS3245 (649.7) o EQ90 o TS3246 (652.2) o EQ92 o TS3247 (848.7) o EQ99 o TS3248 (815.5) o EQ111 o TS3249 (918.4) o EQ111 o TS3250 (855.0) o EQ132 o TS3251 (999.5) o EQ160 o TS3252 (539.8) o EQ192 o TS3253 (537.1) o EQ193 o TS3254 (800.9) o EQ193 o TS3255 (547.2) o EQ202 o TS3256 (550.7) o EQ202 o TS3257 (871.4) o EQ225 o TS3258 (899.1) o EQ225 o TS3259 (871.8) o EQ267 o TS3260 (843.2) o EQ280 o TS3261 (934.5) o EQ280 o TS3262 (943.3) o EQ280 o TS3263 (893.7) o EQ298 o TS3264 (906.8) o EQ299 o TS3265 (894.8) o EQ305 o TS3266 (606.7) o EQ371 o TS3267 (914.3) o EQ390 o TS3268 (968.5) o EQ390 o TS3269 (850.3) o EQ396 o TS3270 (852.9) o EQ413 o TS3271 (584.6) o EQ433 o TS3272 (639.2) o EQ433 o TS3273 (703.5) o EQ445 o TS3274 (599.5) o EQ458 o TS3275 (638.6) o EQ458 o TS3276 (640.7) o EQ460 o TS3277 (846.5) o EQ460 o TS3278 (624.0) o EQ558 o TS3279 (628.3) o EQ579 o TS3280 (682.2) o EQ579 o TS3281 (709.6) o EQ621 o TS3282 (693.5) o EQ625 o TS3283 (696.6) o EQ625 o TS3284 (696.6) o EQ625 o TS3285 (690.5) o EQ634 o TS3286 (696.5) o EQ634 o TS3287 (951.0) o EQ639 o TS3288 (718.6) o EQ671 o TS3289 (905.8) o EQ671 o TS3290 (977.0) o EQ714 o TS3291 (728.1) o EQ749 o TS3292 (727.3) o EQ759 o TS3293 (827.0) o EQ763 o TS3294 (848.5) o EQ767 o TS3295 (891.8) o EQ875 o TS3296 (1057.6) o EQ966 o TS3297 (831.2) o EQ1010 o TS3298 (896.9) o EQ1023 o TS3299 (866.2) o EQ1058 o TS3300 (1001.5) o EQ1143 o TS3301 (901.1) o EQ1336 o TS3302 (868.8) o EQ1337 o TS3303 (898.7) o EQ1453 o TS3304 (947.9) o EQ1542 o TS3305 (821.7) o DDC341 o TS3306 (882.6) o DDC342 o TS3307 (883.0) o DDC343 o TS3308 (885.0) o DDC344 o UDC238 o o UDC239 o o UDC240 o o UDC241 o o UDC242 o
[ EQ76 ]
Cs ENERGY= 422.5 kJ/mol ( -232.0877370 Hartree) Energy+ZPE= 409.4 kJ/mol ZPE= 0.0957460 CONNECTIONS: o TS455 (655.9) o EQ9 o TS456 (675.4) o EQ9 o TS457 (933.6) o EQ9 o TS834 (584.7) o EQ13 o TS835 (597.6) o EQ13 o TS836 (641.2) o EQ13 o TS837 (652.3) o EQ13 o TS838 (680.4) o EQ13 o TS839 (928.3) o EQ13 o TS840 (939.0) o EQ13 o TS1054 (714.7) o EQ21 o TS1117 (681.6) o EQ22 o TS1160 (698.1) o EQ23 o TS1942 (621.7) o EQ42 o TS1943 (632.4) o EQ42 o TS3189 (797.1) o EQ74 o TS3309 (626.0) o EQ76 o TS3310 (641.2) o EQ76 o TS3311 (647.6) o EQ76 o TS3312 (1107.5) o EQ76 o TS3313 (837.4) o EQ81 o TS3314 (614.9) o EQ224 o TS3315 (635.8) o EQ224 o TS3316 (699.7) o EQ224 o TS3317 (716.4) o EQ224 o TS3318 (650.1) o EQ261 o TS3319 (782.4) o EQ367 o TS3320 (742.6) o EQ376 o TS3321 (700.0) o EQ425 o TS3322 (806.8) o EQ532 o TS3323 (729.6) o EQ561 o TS3324 (731.0) o EQ561 o TS3325 (703.0) o EQ580 o TS3326 (669.0) o EQ600 o TS3327 (739.8) o EQ653 o TS3328 (814.6) o EQ697 o TS3329 (710.3) o EQ766 o TS3330 (715.9) o EQ769 o TS3331 (909.1) o EQ1475 o TS3332 (814.9) o DDC345 o TS3333 (823.8) o DDC346 o TS3334 (826.6) o DDC347 o TS3335 (845.1) o DDC348 o UDC243 o o UDC244 o o UDC245 o
[ EQ77 ]
Cs ENERGY= 423.5 kJ/mol ( -232.0873605 Hartree) Energy+ZPE= 409.6 kJ/mol ZPE= 0.0954449 CONNECTIONS: o TS36 (851.5) o EQ1 o TS2199 (567.0) o EQ48 o TS2200 (678.0) o EQ48 o TS2478 (701.1) o EQ54 o TS2479 (831.0) o EQ54 o TS2480 (865.9) o EQ54 o TS2481 (895.8) o EQ54 o TS3336 (854.8) o EQ93 o TS3337 (896.8) o EQ96 o TS3338 (1008.2) o EQ212 o TS3339 (564.9) o EQ303 o TS3340 (561.4) o EQ309 o TS3341 (604.3) o EQ311 o TS3342 (560.9) o EQ327 o TS3343 (556.7) o EQ329 o TS3344 (664.2) o EQ478 o TS3345 (948.9) o EQ498 o TS3346 (854.1) o EQ499 o TS3347 (684.4) o EQ557 o TS3348 (684.7) o EQ557 o TS3349 (730.9) o EQ686 o TS3350 (868.6) o EQ723 o TS3351 (884.4) o EQ731 o TS3352 (735.8) o EQ735 o TS3353 (736.3) o EQ780 o TS3354 (729.4) o EQ799 o TS3355 (729.5) o EQ799 o TS3356 (750.0) o EQ799 o TS3357 (776.5) o EQ807 o TS3358 (794.2) o EQ807 o TS3359 (760.8) o EQ811 o TS3360 (768.2) o EQ811 o TS3361 (804.7) o EQ831 o TS3362 (839.6) o EQ972 o TS3363 (828.1) o EQ1084 o TS3364 (832.9) o EQ1154 o TS3365 (1041.2) o EQ1295 o TS3366 (874.8) o EQ1311 o TS3367 (1047.7) o EQ1341 o TS3368 (694.4) o DDC349 o TS3369 (813.2) o DDC350 o TS3370 (818.3) o DDC351 o TS3371 (829.0) o DDC352 o TS3372 (949.3) o DDC353 o UDC246 o o UDC247 o o UDC248 o o UDC249 o
[ EQ78 ]
C1 ENERGY= 424.0 kJ/mol ( -232.0871569 Hartree) Energy+ZPE= 408.3 kJ/mol ZPE= 0.0947586 CONNECTIONS: o TS172 (700.1) o EQ4 o TS173 (932.9) o EQ4 o TS1118 (653.0) o EQ22 o TS1944 (927.2) o EQ42 o TS2961 (789.6) o EQ67 o TS3162 (437.7) o EQ72 o TS3163 (759.8) o EQ72 o TS3164 (889.5) o EQ72 o TS3168 (764.8) o EQ73 o TS3373 (424.8) o EQ78 o TS3374 (815.6) o EQ142 o TS3375 (872.6) o EQ142 o TS3376 (719.1) o EQ145 o TS3377 (751.8) o EQ168 o TS3378 (696.7) o EQ177 o TS3379 (757.2) o EQ177 o TS3380 (802.0) o EQ177 o TS3381 (683.4) o EQ184 o TS3382 (681.4) o EQ185 o TS3383 (697.9) o EQ223 o TS3384 (686.1) o EQ237 o TS3385 (875.4) o EQ277 o TS3386 (705.6) o EQ278 o TS3387 (831.4) o EQ284 o TS3388 (915.1) o EQ479 o TS3389 (716.9) o EQ504 o TS3390 (631.9) o EQ540 o TS3391 (765.5) o EQ827 o TS3392 (834.6) o EQ887 o TS3393 (774.0) o EQ888 o TS3394 (791.8) o DDC354 o TS3395 (804.8) o DDC355 o TS3396 (855.5) o DDC356 o UDC250 o o UDC251 o o UDC252 o
[ EQ79 ]
Cs ENERGY= 424.0 kJ/mol ( -232.0871542 Hartree) Energy+ZPE= 408.2 kJ/mol ZPE= 0.0947304 CONNECTIONS:
[ EQ80 ]
C1 ENERGY= 424.0 kJ/mol ( -232.0871467 Hartree) Energy+ZPE= 405.9 kJ/mol ZPE= 0.0938619 CONNECTIONS: o TS331 (751.1) o EQ6 o TS720 (757.7) o EQ12 o TS1357 (577.1) o EQ27 o TS2119 (904.9) o EQ47 o TS2545 (749.9) o EQ55 o TS2546 (761.8) o EQ55 o TS2634 (669.9) o EQ59 o TS2635 (813.8) o EQ59 o TS2636 (862.0) o EQ59 o TS3243 (799.6) o EQ75 o TS3244 (873.9) o EQ75 o TS3397 (429.3) o EQ80 o TS3398 (622.6) o EQ80 o TS3399 (931.9) o EQ80 o TS3400 (913.4) o EQ81 o TS3401 (990.9) o EQ81 o TS3402 (626.8) o EQ101 o TS3403 (795.5) o EQ101 o TS3404 (756.8) o EQ111 o TS3405 (764.6) o EQ111 o TS3406 (783.3) o EQ111 o TS3407 (953.1) o EQ111 o TS3408 (836.9) o EQ113 o TS3409 (674.0) o EQ193 o TS3410 (805.1) o EQ219 o TS3411 (903.8) o EQ295 o TS3412 (953.8) o EQ306 o TS3413 (883.1) o EQ308 o TS3414 (567.2) o EQ331 o TS3415 (567.2) o EQ331 o TS3416 (568.9) o EQ337 o TS3417 (570.9) o EQ337 o TS3418 (570.6) o EQ384 o TS3419 (587.5) o EQ389 o TS3420 (614.4) o EQ395 o TS3421 (940.5) o EQ405 o TS3422 (873.2) o EQ411 o TS3423 (944.8) o EQ420 o TS3424 (1013.2) o EQ431 o TS3425 (732.1) o EQ446 o TS3426 (746.9) o EQ455 o TS3427 (965.6) o EQ458 o TS3428 (750.9) o EQ470 o TS3429 (597.5) o EQ471 o TS3430 (619.2) o EQ471 o TS3431 (716.7) o EQ471 o TS3432 (762.9) o EQ480 o TS3433 (766.4) o EQ493 o TS3434 (612.9) o EQ517 o TS3435 (617.5) o EQ517 o TS3436 (645.8) o EQ527 o TS3437 (621.8) o EQ543 o TS3438 (622.8) o EQ543 o TS3439 (663.5) o EQ548 o TS3440 (622.6) o EQ556 o TS3441 (666.3) o EQ556 o TS3442 (760.7) o EQ556 o TS3443 (664.5) o EQ588 o TS3444 (680.1) o EQ625 o TS3445 (723.9) o EQ625 o TS3446 (677.5) o EQ634 o TS3447 (729.0) o EQ634 o TS3448 (941.5) o EQ671 o TS3449 (781.0) o EQ887 o TS3450 (799.8) o EQ899 o TS3451 (933.7) o EQ928 o TS3452 (814.1) o EQ1021 o TS3453 (961.5) o EQ1022 o TS3454 (833.9) o EQ1053 o TS3455 (835.1) o EQ1053 o TS3456 (946.0) o EQ1171 o TS3457 (962.1) o EQ1200 o TS3458 (869.9) o EQ1328 o TS3459 (870.5) o EQ1328 o TS3460 (953.0) o EQ1542 o TS3461 (953.9) o EQ1545 o TS3462 (970.2) o EQ1545 o TS3463 (713.9) o DDC357 o TS3464 (751.7) o DDC358 o TS3465 (760.4) o DDC359 o TS3466 (845.8) o DDC360 o TS3467 (850.3) o DDC361 o TS3468 (856.4) o DDC362 o UDC253 o o UDC254 o o UDC255 o o UDC256 o o UDC257 o
[ EQ81 ]
Cs ENERGY= 424.6 kJ/mol ( -232.0869088 Hartree) Energy+ZPE= 412.1 kJ/mol ZPE= 0.0959916 CONNECTIONS: o TS236 (1008.1) o EQ5 o TS332 (702.9) o EQ6 o TS519 (683.2) o EQ10 o TS607 (612.3) o EQ11 o TS721 (590.6) o EQ12 o TS722 (650.0) o EQ12 o TS723 (667.5) o EQ12 o TS724 (680.5) o EQ12 o TS1368 (771.5) o EQ28 o TS1369 (796.2) o EQ28 o TS1607 (735.0) o EQ34 o TS3190 (724.7) o EQ74 o TS3313 (837.4) o EQ76 o TS3400 (913.4) o EQ80 o TS3401 (990.9) o EQ80 o TS3469 (860.5) o EQ81 o TS3470 (688.3) o EQ95 o TS3471 (842.9) o EQ108 o TS3472 (889.3) o EQ137 o TS3473 (731.4) o EQ197 o TS3474 (839.0) o EQ235 o TS3475 (1003.7) o EQ247 o TS3476 (719.4) o EQ305 o TS3477 (621.5) o EQ519 o TS3478 (625.4) o EQ538 o TS3479 (700.0) o EQ590 o TS3480 (786.0) o EQ593 o TS3481 (662.2) o EQ598 o TS3482 (669.0) o EQ607 o TS3483 (648.8) o EQ615 o TS3484 (679.8) o EQ625 o TS3485 (715.3) o EQ638 o TS3486 (740.9) o EQ639 o TS3487 (847.9) o EQ639 o TS3488 (692.3) o EQ683 o TS3489 (700.9) o EQ718 o TS3490 (774.2) o EQ719 o TS3491 (772.6) o EQ720 o TS3492 (700.4) o EQ724 o TS3493 (700.3) o EQ753 o TS3494 (764.8) o EQ765 o TS3495 (1139.3) o EQ1311 o TS3496 (1011.4) o EQ1593 o TS3497 (736.2) o DDC363 o TS3498 (1007.2) o DDC364 o UDC258 o o UDC259 o o UDC260 o o UDC261 o
[ EQ82 ]
C1 ENERGY= 426.0 kJ/mol ( -232.0863851 Hartree) Energy+ZPE= 408.8 kJ/mol ZPE= 0.0942026 CONNECTIONS: o TS3499 (768.9) o EQ82 o TS3500 (823.8) o EQ88 o TS3501 (825.8) o EQ95 o TS3502 (732.9) o EQ107 o TS3503 (777.2) o EQ107 o TS3504 (860.5) o EQ107 o TS3505 (662.6) o EQ168 o TS3506 (905.9) o EQ220 o TS3507 (553.5) o EQ316 o TS3508 (607.2) o EQ323 o TS3509 (561.6) o EQ332 o TS3510 (561.6) o EQ332 o TS3511 (953.5) o EQ347 o TS3512 (758.6) o EQ469 o TS3513 (781.4) o EQ530 o TS3514 (680.5) o EQ537 o TS3515 (690.0) o EQ609 o TS3516 (774.6) o EQ617 o TS3517 (661.8) o EQ620 o TS3518 (771.4) o EQ665 o TS3519 (785.3) o EQ917 o TS3520 (780.9) o DDC365 o TS3521 (843.8) o DDC366 o TS3522 (844.1) o DDC367 o TS3523 (1010.6) o DDC368 o UDC262 o o UDC263 o o UDC264 o
[ EQ83 ]
C1 ENERGY= 426.0 kJ/mol ( -232.0863833 Hartree) Energy+ZPE= 408.8 kJ/mol ZPE= 0.0942030 CONNECTIONS: o TS3524 (817.8) o EQ99 o TS3525 (662.6) o EQ168 o TS3526 (662.6) o EQ169 o TS3527 (568.1) o EQ378 o TS3528 (584.5) o EQ392 o TS3529 (747.7) o EQ473 o TS3530 (680.5) o EQ535 o TS3531 (675.9) o EQ537 o TS3532 (923.2) o EQ596 o TS3533 (688.3) o EQ620 o TS3534 (783.3) o EQ917 o TS3535 (780.9) o DDC369 o TS3536 (830.8) o DDC370 o TS3537 (1061.1) o DDC371 o UDC265 o
[ EQ84 ]
C1 ENERGY= 426.0 kJ/mol ( -232.0863832 Hartree) Energy+ZPE= 408.8 kJ/mol ZPE= 0.0941888 CONNECTIONS: o TS3538 (553.4) o EQ316 o TS3539 (607.2) o EQ322 o TS3540 (675.8) o EQ532 o TS3541 (680.5) o EQ532 o TS3542 (680.5) o EQ532 o TS3543 (776.1) o EQ665 o TS3544 (870.3) o EQ1212 o TS3545 (1048.3) o EQ1339 o UDC266 o o UDC267 o
[ EQ85 ]
C1 ENERGY= 426.0 kJ/mol ( -232.0863807 Hartree) Energy+ZPE= 408.9 kJ/mol ZPE= 0.0942187 CONNECTIONS: o TS841 (829.4) o EQ13 o TS2581 (947.4) o EQ56 o TS3546 (426.0) o EQ85 o TS3547 (662.6) o EQ169 o TS3548 (553.4) o EQ316 o TS3549 (561.6) o EQ332 o TS3550 (850.2) o EQ473 o TS3551 (675.8) o EQ535 o TS3552 (784.3) o EQ620 o TS3553 (834.6) o EQ820 o TS3554 (934.5) o EQ1053 o TS3555 (843.0) o EQ1187 o TS3556 (843.3) o EQ1200 o TS3557 (828.6) o DDC372 o UDC268 o o UDC269 o o UDC270 o
[ EQ86 ]
C1 ENERGY= 426.0 kJ/mol ( -232.0863791 Hartree) Energy+ZPE= 408.7 kJ/mol ZPE= 0.0941633 CONNECTIONS: o TS2593 (800.8) o EQ57 o TS2594 (947.4) o EQ57 o TS3558 (607.2) o EQ322 o TS3559 (675.8) o EQ532 o TS3560 (769.0) o EQ617 o TS3561 (819.6) o EQ899 o UDC271 o o UDC272 o
[ EQ87 ]
C1 ENERGY= 426.0 kJ/mol ( -232.0863785 Hartree) Energy+ZPE= 408.8 kJ/mol ZPE= 0.0941879 CONNECTIONS: o TS3562 (662.6) o EQ169 o TS3563 (553.5) o EQ316 o TS3564 (809.4) o EQ887 o TS3565 (780.9) o DDC373 o UDC273 o o UDC274 o o UDC275 o o UDC276 o
[ EQ88 ]
Cs ENERGY= 428.3 kJ/mol ( -232.0855064 Hartree) Energy+ZPE= 410.0 kJ/mol ZPE= 0.0937590 CONNECTIONS: o TS37 (918.5) o EQ1 o TS842 (867.3) o EQ13 o TS2748 (682.0) o EQ61 o TS3500 (823.8) o EQ82 o TS3566 (699.4) o EQ88 o TS3567 (738.4) o EQ88 o TS3568 (764.2) o EQ88 o TS3569 (444.2) o EQ95 o TS3570 (820.4) o EQ124 o TS3571 (570.1) o EQ312 o TS3572 (555.4) o EQ315 o TS3573 (562.6) o EQ321 o TS3574 (607.6) o EQ336 o TS3575 (564.1) o EQ372 o TS3576 (683.4) o EQ580 o TS3577 (686.4) o EQ580 o TS3578 (700.7) o EQ617 o TS3579 (775.1) o EQ635 o TS3580 (724.5) o EQ701 o TS3581 (724.1) o EQ713 o TS3582 (885.1) o EQ754 o TS3583 (734.8) o EQ806 o TS3584 (746.1) o EQ806 o TS3585 (995.2) o EQ1114 o TS3586 (874.2) o EQ1358 o TS3587 (872.4) o EQ1365 o TS3588 (880.8) o EQ1409 o TS3589 (887.8) o EQ1409 o TS3590 (957.3) o EQ1498 o TS3591 (770.3) o DDC374 o TS3592 (831.2) o DDC375 o TS3593 (857.7) o DDC376 o UDC277 o o UDC278 o
[ EQ89 ]
C1 ENERGY= 430.0 kJ/mol ( -232.0848632 Hartree) Energy+ZPE= 420.2 kJ/mol ZPE= 0.0970253 CONNECTIONS: o TS174 (943.2) o EQ4 o TS1055 (685.4) o EQ21 o TS2305 (871.3) o EQ49 o TS2694 (573.6) o EQ60 o TS2695 (853.6) o EQ60 o TS2852 (485.9) o EQ64 o TS2853 (488.0) o EQ64 o TS2854 (882.0) o EQ64 o TS3594 (430.0) o EQ89 o TS3595 (823.5) o EQ104 o TS3596 (656.7) o EQ118 o TS3597 (708.9) o EQ149 o TS3598 (720.4) o EQ149 o TS3599 (694.5) o EQ174 o TS3600 (690.5) o EQ235 o TS3601 (988.9) o EQ258 o TS3602 (939.5) o EQ330 o TS3603 (784.6) o EQ350 o TS3604 (819.6) o EQ390 o TS3605 (1061.7) o EQ397 o TS3606 (815.9) o EQ609 o TS3607 (739.1) o EQ789 o TS3608 (805.2) o EQ850 o TS3609 (786.7) o EQ902 o TS3610 (1140.1) o EQ979 o TS3611 (828.9) o EQ997 o TS3612 (1183.0) o EQ1001 o TS3613 (829.1) o EQ1013 o TS3614 (837.2) o EQ1127 o TS3615 (870.1) o EQ1235 o TS3616 (874.3) o EQ1235 o TS3617 (847.0) o EQ1236 o TS3618 (884.8) o EQ1262 o TS3619 (851.4) o EQ1276 o TS3620 (873.4) o EQ1276 o TS3621 (801.2) o DDC377 o TS3622 (828.5) o DDC378 o TS3623 (903.8) o DDC379 o TS3624 (908.3) o DDC380 o TS3625 (1073.3) o DDC381 o UDC279 o o UDC280 o o UDC281 o o UDC282 o o UDC283 o o UDC284 o
[ EQ90 ]
Cs ENERGY= 432.3 kJ/mol ( -232.0839957 Hartree) Energy+ZPE= 416.8 kJ/mol ZPE= 0.0948357 CONNECTIONS: o TS3245 (649.7) o EQ75 o TS3626 (440.3) o EQ90 o TS3627 (458.2) o EQ100 o TS3628 (603.6) o EQ100 o TS3629 (739.7) o EQ136 o TS3630 (912.4) o EQ136 o TS3631 (922.2) o EQ137 o TS3632 (729.7) o EQ192 o TS3633 (731.9) o EQ193 o TS3634 (754.1) o EQ193 o TS3635 (784.6) o EQ193 o TS3636 (825.6) o EQ281 o TS3637 (730.0) o EQ290 o TS3638 (684.6) o EQ469 o TS3639 (718.5) o EQ509 o TS3640 (647.4) o EQ558 o TS3641 (652.2) o EQ608 o TS3642 (792.3) o EQ634 o TS3643 (789.1) o EQ860 o TS3644 (810.9) o EQ966 o TS3645 (919.4) o EQ1004 o TS3646 (839.2) o DDC382 o TS3647 (922.9) o DDC383 o TS3648 (944.2) o DDC384 o UDC285 o o UDC286 o o UDC287 o
[ EQ91 ]
C1 ENERGY= 433.5 kJ/mol ( -232.0835383 Hartree) Energy+ZPE= 418.0 kJ/mol ZPE= 0.0948447 CONNECTIONS: o TS38 (567.4) o EQ1 o TS725 (470.0) o EQ12 o TS2482 (462.6) o EQ54 o TS3649 (433.7) o EQ91 o TS3650 (500.2) o EQ96 o TS3651 (710.3) o EQ126 o TS3652 (551.1) o EQ127 o TS3653 (848.8) o EQ669 o TS3654 (782.7) o EQ848 o TS3655 (781.3) o EQ851 o TS3656 (899.9) o EQ1466 o TS3657 (914.7) o EQ1466 o UDC288 o o UDC289 o o UDC290 o o UDC291 o o UDC292 o
[ EQ92 ]
Cs ENERGY= 433.6 kJ/mol ( -232.0834988 Hartree) Energy+ZPE= 419.1 kJ/mol ZPE= 0.0952212 CONNECTIONS: o TS2201 (585.8) o EQ48 o TS3246 (652.2) o EQ75 o TS3658 (441.8) o EQ92 o TS3659 (754.3) o EQ92 o TS3660 (459.0) o EQ104 o TS3661 (607.2) o EQ104 o TS3662 (917.9) o EQ134 o TS3663 (716.3) o EQ172 o TS3664 (781.4) o EQ200 o TS3665 (791.6) o EQ200 o TS3666 (703.0) o EQ202 o TS3667 (723.1) o EQ202 o TS3668 (758.3) o EQ202 o TS3669 (889.6) o EQ421 o TS3670 (724.5) o EQ523 o TS3671 (650.1) o EQ558 o TS3672 (788.5) o EQ849 o TS3673 (821.8) o EQ994 o TS3674 (1081.2) o EQ1187 o TS3675 (886.1) o DDC385 o TS3676 (1001.2) o DDC386 o UDC293 o o UDC294 o o UDC295 o o UDC296 o
[ EQ93 ]
Cs ENERGY= 434.3 kJ/mol ( -232.0832140 Hartree) Energy+ZPE= 420.6 kJ/mol ZPE= 0.0955166 CONNECTIONS: o TS39 (466.9) o EQ1 o TS85 (550.2) o EQ2 o TS86 (693.2) o EQ2 o TS1056 (551.2) o EQ21 o TS1695 (729.3) o EQ35 o TS2400 (624.3) o EQ51 o TS2483 (832.8) o EQ54 o TS2484 (846.6) o EQ54 o TS2485 (863.7) o EQ54 o TS2749 (706.7) o EQ61 o TS2914 (838.9) o EQ66 o TS2995 (883.6) o EQ68 o TS3033 (470.1) o EQ69 o TS3034 (714.7) o EQ69 o TS3035 (835.4) o EQ69 o TS3336 (854.8) o EQ77 o TS3677 (619.5) o EQ93 o TS3678 (741.4) o EQ102 o TS3679 (722.9) o EQ107 o TS3680 (747.9) o EQ205 o TS3681 (762.9) o EQ224 o TS3682 (793.6) o EQ260 o TS3683 (601.8) o EQ265 o TS3684 (713.9) o EQ328 o TS3685 (721.2) o EQ328 o TS3686 (594.5) o EQ465 o TS3687 (928.9) o EQ468 o TS3688 (620.6) o EQ531 o TS3689 (730.2) o EQ572 o TS3690 (815.8) o EQ572 o TS3691 (724.8) o EQ704 o TS3692 (705.8) o EQ739 o TS3693 (756.4) o EQ800 o TS3694 (808.4) o EQ1008 o TS3695 (1087.2) o EQ1064 o TS3696 (854.3) o EQ1083 o TS3697 (856.6) o EQ1083 o TS3698 (721.9) o DDC387 o TS3699 (860.9) o DDC388 o TS3700 (861.8) o DDC389 o UDC297 o o UDC298 o o UDC299 o o UDC300 o
[ EQ94 ]
C1 ENERGY= 434.5 kJ/mol ( -232.0831359 Hartree) Energy+ZPE= 415.7 kJ/mol ZPE= 0.0935708 CONNECTIONS: o TS333 (776.2) o EQ6 o TS2823 (681.5) o EQ63 o TS2824 (790.5) o EQ63 o TS2887 (743.4) o EQ65 o TS3701 (558.7) o EQ346 o TS3702 (738.8) o EQ796 o TS3703 (761.7) o EQ796 o TS3704 (737.2) o EQ806 o TS3705 (973.9) o EQ828 o TS3706 (760.4) o EQ841 o TS3707 (710.0) o DDC390 o UDC301 o o UDC302 o
[ EQ95 ]
C1 ENERGY= 434.6 kJ/mol ( -232.0831315 Hartree) Energy+ZPE= 415.9 kJ/mol ZPE= 0.0936034 CONNECTIONS: o TS40 (588.9) o EQ1 o TS41 (599.1) o EQ1 o TS42 (750.4) o EQ1 o TS87 (698.5) o EQ2 o TS608 (716.9) o EQ11 o TS1292 (852.5) o EQ26 o TS2486 (715.4) o EQ54 o TS2487 (717.2) o EQ54 o TS3470 (688.3) o EQ81 o TS3501 (825.8) o EQ82 o TS3569 (444.2) o EQ88 o TS3708 (434.6) o EQ95 o TS3709 (702.7) o EQ95 o TS3710 (737.0) o EQ95 o TS3711 (797.1) o EQ95 o TS3712 (884.4) o EQ95 o TS3713 (621.0) o EQ108 o TS3714 (821.8) o EQ126 o TS3715 (721.8) o EQ212 o TS3716 (720.0) o EQ220 o TS3717 (610.4) o EQ343 o TS3718 (565.6) o EQ355 o TS3719 (611.2) o EQ372 o TS3720 (578.8) o EQ404 o TS3721 (776.3) o EQ404 o TS3722 (681.9) o EQ531 o TS3723 (688.3) o EQ531 o TS3724 (704.5) o EQ665 o TS3725 (886.6) o EQ679 o TS3726 (726.4) o EQ719 o TS3727 (727.4) o EQ732 o TS3728 (708.5) o EQ779 o TS3729 (759.1) o EQ840 o TS3730 (779.6) o EQ884 o TS3731 (856.0) o EQ1269 o TS3732 (718.0) o DDC391 o TS3733 (763.1) o DDC392 o TS3734 (809.7) o DDC393 o TS3735 (812.1) o DDC394 o TS3736 (836.6) o DDC395 o TS3737 (923.6) o DDC396 o TS3738 (987.0) o DDC397 o TS3739 (1044.5) o DDC398 o UDC303 o o UDC304 o
[ EQ96 ]
C1 ENERGY= 434.6 kJ/mol ( -232.0831293 Hartree) Energy+ZPE= 420.1 kJ/mol ZPE= 0.0952341 CONNECTIONS: o TS43 (563.4) o EQ1 o TS44 (567.8) o EQ1 o TS726 (485.3) o EQ12 o TS727 (830.6) o EQ12 o TS1493 (521.8) o EQ31 o TS1843 (794.1) o EQ40 o TS2306 (761.4) o EQ49 o TS2358 (638.0) o EQ50 o TS2488 (488.0) o EQ54 o TS2696 (777.4) o EQ60 o TS3337 (896.8) o EQ77 o TS3650 (500.2) o EQ91 o TS3740 (437.8) o EQ96 o TS3741 (562.4) o EQ105 o TS3742 (771.2) o EQ105 o TS3743 (547.6) o EQ125 o TS3744 (689.3) o EQ126 o TS3745 (910.5) o EQ306 o TS3746 (856.5) o EQ649 o TS3747 (780.6) o EQ848 o TS3748 (782.1) o EQ851 o TS3749 (917.1) o EQ972 o TS3750 (898.9) o EQ1469 o TS3751 (901.2) o EQ1472 o TS3752 (927.3) o EQ1472 o UDC305 o o UDC306 o o UDC307 o o UDC308 o o UDC309 o
[ EQ97 ]
C1 ENERGY= 434.6 kJ/mol ( -232.0831289 Hartree) Energy+ZPE= 415.8 kJ/mol ZPE= 0.0935689 CONNECTIONS: o TS45 (869.5) o EQ1 o TS3753 (706.8) o EQ548 o TS3754 (802.7) o EQ977
[ EQ98 ]
C1 ENERGY= 435.0 kJ/mol ( -232.0829714 Hartree) Energy+ZPE= 418.7 kJ/mol ZPE= 0.0945232 CONNECTIONS: o TS1057 (662.3) o EQ21 o TS2202 (798.3) o EQ48 o TS3077 (460.0) o EQ70 o TS3078 (523.1) o EQ70 o TS3079 (793.8) o EQ70 o TS3080 (799.4) o EQ70 o TS3755 (790.8) o EQ98 o TS3756 (598.5) o EQ121 o TS3757 (701.1) o EQ138 o TS3758 (718.0) o EQ167 o TS3759 (715.8) o EQ171 o TS3760 (709.6) o EQ172 o TS3761 (679.7) o EQ190 o TS3762 (515.8) o EQ203 o TS3763 (881.7) o EQ203 o TS3764 (792.4) o EQ204 o TS3765 (799.7) o EQ204 o TS3766 (709.2) o EQ208 o TS3767 (705.7) o EQ213 o TS3768 (940.1) o EQ309 o TS3769 (873.2) o EQ327 o TS3770 (941.1) o EQ329 o TS3771 (735.2) o EQ525 o TS3772 (770.4) o EQ602 o TS3773 (796.0) o EQ602 o TS3774 (812.1) o EQ602 o TS3775 (900.0) o EQ602 o TS3776 (753.8) o EQ682 o TS3777 (672.2) o EQ709 o TS3778 (798.7) o EQ743 o TS3779 (897.0) o EQ743 o TS3780 (899.0) o EQ765 o TS3781 (793.8) o EQ978 o TS3782 (1045.7) o EQ1055 o TS3783 (1051.9) o EQ1068 o TS3784 (1051.3) o EQ1087 o TS3785 (1052.9) o EQ1130 o TS3786 (1052.2) o EQ1144 o TS3787 (1047.6) o EQ1261 o TS3788 (1048.6) o EQ1285 o TS3789 (865.9) o EQ1314 o TS3790 (867.4) o EQ1321 o TS3791 (867.1) o EQ1341 o TS3792 (868.8) o EQ1349 o TS3793 (1019.8) o EQ1589 o TS3794 (1028.0) o EQ1604 o TS3795 (1025.6) o EQ1611 o TS3796 (863.8) o DDC399 o TS3797 (933.2) o DDC400 o TS3798 (939.2) o DDC401
[ EQ99 ]
Cs ENERGY= 435.8 kJ/mol ( -232.0826482 Hartree) Energy+ZPE= 417.8 kJ/mol ZPE= 0.0938947 CONNECTIONS: o TS175 (654.7) o EQ4 o TS1119 (875.6) o EQ22 o TS1408 (674.4) o EQ29 o TS1409 (858.8) o EQ29 o TS2009 (733.0) o EQ44 o TS3247 (848.7) o EQ75 o TS3524 (817.8) o EQ83 o TS3799 (442.2) o EQ99 o TS3800 (596.5) o EQ99 o TS3801 (671.1) o EQ99 o TS3802 (710.4) o EQ99 o TS3803 (780.6) o EQ99 o TS3804 (827.3) o EQ111 o TS3805 (803.8) o EQ128 o TS3806 (645.0) o EQ156 o TS3807 (645.0) o EQ160 o TS3808 (790.6) o EQ160 o TS3809 (791.1) o EQ160 o TS3810 (628.9) o EQ270 o TS3811 (882.9) o EQ277 o TS3812 (731.8) o EQ281 o TS3813 (772.4) o EQ281 o TS3814 (872.4) o EQ281 o TS3815 (820.9) o EQ301 o TS3816 (895.2) o EQ417 o TS3817 (1018.4) o EQ436 o TS3818 (963.5) o EQ446 o TS3819 (586.0) o EQ448 o TS3820 (638.4) o EQ448 o TS3821 (586.7) o EQ450 o TS3822 (638.5) o EQ450 o TS3823 (745.9) o EQ469 o TS3824 (969.8) o EQ470 o TS3825 (707.6) o EQ476 o TS3826 (707.6) o EQ476 o TS3827 (768.5) o EQ547 o TS3828 (931.2) o EQ593 o TS3829 (762.0) o EQ637 o TS3830 (847.3) o EQ710 o TS3831 (875.2) o EQ1076 o TS3832 (883.0) o EQ1123 o TS3833 (912.8) o EQ1463 o TS3834 (690.5) o DDC402 o TS3835 (793.5) o DDC403 o TS3836 (800.6) o DDC404 o TS3837 (808.6) o DDC405 o TS3838 (868.3) o DDC406 o TS3839 (922.8) o DDC407 o UDC310 o o UDC311 o o UDC312 o
[ EQ100 ]
Cs ENERGY= 436.3 kJ/mol ( -232.0824497 Hartree) Energy+ZPE= 420.5 kJ/mol ZPE= 0.0947320 CONNECTIONS: o TS2962 (830.7) o EQ67 o TS3627 (458.2) o EQ90 o TS3628 (603.6) o EQ90 o TS3840 (444.3) o EQ100 o TS3841 (807.6) o EQ160 o TS3842 (725.7) o EQ192 o TS3843 (737.7) o EQ192 o TS3844 (722.9) o EQ270 o TS3845 (702.0) o EQ301 o TS3846 (670.0) o EQ445 o TS3847 (829.0) o EQ509 o TS3848 (643.7) o EQ583 o TS3849 (852.4) o EQ821 o TS3850 (827.3) o EQ832 o TS3851 (788.4) o EQ845 o TS3852 (818.1) o EQ988 o TS3853 (840.6) o DDC408 o TS3854 (990.8) o DDC409 o UDC313 o o UDC314 o o UDC315 o o UDC316 o
[ EQ101 ]
C1 ENERGY= 438.3 kJ/mol ( -232.0816982 Hartree) Energy+ZPE= 423.7 kJ/mol ZPE= 0.0951830 CONNECTIONS: o TS46 (721.3) o EQ1 o TS334 (658.7) o EQ6 o TS335 (938.7) o EQ6 o TS2996 (688.8) o EQ68 o TS3402 (626.8) o EQ80 o TS3403 (795.5) o EQ80 o TS3855 (446.2) o EQ101 o TS3856 (447.3) o EQ101 o TS3857 (497.6) o EQ101 o TS3858 (696.1) o EQ101 o TS3859 (697.9) o EQ101 o TS3860 (779.1) o EQ101 o TS3861 (846.3) o EQ101 o TS3862 (716.2) o EQ102 o TS3863 (765.8) o EQ107 o TS3864 (795.1) o EQ107 o TS3865 (837.0) o EQ107 o TS3866 (822.6) o EQ160 o TS3867 (819.1) o EQ162 o TS3868 (632.5) o EQ219 o TS3869 (642.6) o EQ219 o TS3870 (650.1) o EQ219 o TS3871 (762.5) o EQ219 o TS3872 (769.2) o EQ219 o TS3873 (668.7) o EQ243 o TS3874 (852.8) o EQ247 o TS3875 (670.9) o EQ281 o TS3876 (923.3) o EQ281 o TS3877 (836.0) o EQ297 o TS3878 (648.6) o EQ307 o TS3879 (710.6) o EQ307 o TS3880 (837.3) o EQ307 o TS3881 (611.5) o EQ385 o TS3882 (706.8) o EQ421 o TS3883 (741.0) o EQ449 o TS3884 (787.2) o EQ452 o TS3885 (925.9) o EQ460 o TS3886 (761.3) o EQ467 o TS3887 (761.3) o EQ467 o TS3888 (706.5) o EQ469 o TS3889 (797.7) o EQ471 o TS3890 (828.7) o EQ471 o TS3891 (767.5) o EQ480 o TS3892 (823.2) o EQ480 o TS3893 (822.2) o EQ485 o TS3894 (762.2) o EQ493 o TS3895 (780.3) o EQ493 o TS3896 (664.4) o EQ527 o TS3897 (929.1) o EQ544 o TS3898 (730.4) o EQ548 o TS3899 (726.5) o EQ556 o TS3900 (836.6) o EQ556 o TS3901 (664.0) o EQ588 o TS3902 (977.1) o EQ659 o TS3903 (687.7) o EQ660 o TS3904 (735.7) o EQ797 o TS3905 (747.3) o EQ820 o TS3906 (823.0) o EQ820 o TS3907 (762.9) o EQ847 o TS3908 (815.5) o EQ905 o TS3909 (869.7) o EQ968 o TS3910 (832.6) o EQ977 o TS3911 (835.0) o EQ977 o TS3912 (801.6) o EQ998 o TS3913 (818.4) o EQ998 o TS3914 (873.1) o EQ998 o TS3915 (873.1) o EQ998 o TS3916 (815.0) o EQ1058 o TS3917 (823.5) o EQ1091 o TS3918 (823.5) o EQ1097 o TS3919 (827.1) o EQ1122 o TS3920 (834.6) o EQ1143 o TS3921 (873.2) o EQ1379 o TS3922 (875.2) o EQ1379 o TS3923 (803.6) o DDC410 o TS3924 (828.6) o DDC411 o TS3925 (852.3) o DDC412 o UDC317 o o UDC318 o
[ EQ102 ]
C1 ENERGY= 440.6 kJ/mol ( -232.0808175 Hartree) Energy+ZPE= 428.1 kJ/mol ZPE= 0.0959861 CONNECTIONS: o TS336 (702.3) o EQ6 o TS1494 (817.5) o EQ31 o TS1844 (812.6) o EQ40 o TS1845 (888.9) o EQ40 o TS1912 (624.4) o EQ41 o TS2120 (647.8) o EQ47 o TS2121 (688.2) o EQ47 o TS2122 (692.5) o EQ47 o TS2123 (966.8) o EQ47 o TS2750 (628.8) o EQ61 o TS2915 (663.0) o EQ66 o TS2916 (736.2) o EQ66 o TS2917 (789.8) o EQ66 o TS2997 (725.3) o EQ68 o TS2998 (873.9) o EQ68 o TS2999 (876.9) o EQ68 o TS3678 (741.4) o EQ93 o TS3862 (716.2) o EQ101 o TS3926 (460.3) o EQ102 o TS3927 (589.3) o EQ102 o TS3928 (596.8) o EQ102 o TS3929 (648.4) o EQ108 o TS3930 (907.2) o EQ108 o TS3931 (816.7) o EQ138 o TS3932 (861.5) o EQ181 o TS3933 (641.2) o EQ195 o TS3934 (735.8) o EQ205 o TS3935 (768.7) o EQ205 o TS3936 (866.9) o EQ213 o TS3937 (603.6) o EQ221 o TS3938 (606.9) o EQ221 o TS3939 (570.1) o EQ251 o TS3940 (661.5) o EQ251 o TS3941 (681.7) o EQ308 o TS3942 (573.0) o EQ319 o TS3943 (1196.9) o EQ325 o TS3944 (894.2) o EQ350 o TS3945 (915.6) o EQ380 o TS3946 (830.3) o EQ400 o TS3947 (627.7) o EQ401 o TS3948 (855.1) o EQ406 o TS3949 (631.1) o EQ410 o TS3950 (696.7) o EQ443 o TS3951 (625.3) o EQ484 o TS3952 (873.6) o EQ486 o TS3953 (880.8) o EQ500 o TS3954 (767.1) o EQ503 o TS3955 (806.2) o EQ516 o TS3956 (817.6) o EQ516 o TS3957 (680.2) o EQ554 o TS3958 (787.8) o EQ643 o TS3959 (909.7) o EQ649 o TS3960 (871.5) o EQ747 o TS3961 (949.7) o EQ747 o TS3962 (1161.3) o EQ789 o TS3963 (761.5) o EQ854 o TS3964 (797.5) o EQ976 o TS3965 (822.8) o EQ976 o TS3966 (839.4) o EQ1018 o TS3967 (849.1) o EQ1181 o TS3968 (856.9) o EQ1228 o TS3969 (866.3) o EQ1288 o TS3970 (803.8) o DDC413 o UDC319 o o UDC320 o o UDC321 o o UDC322 o o UDC323 o o UDC324 o
[ EQ103 ]
Cs ENERGY= 440.8 kJ/mol ( -232.0807695 Hartree) Energy+ZPE= 424.9 kJ/mol ZPE= 0.0946705 CONNECTIONS: o TS1216 (747.2) o EQ24 o TS2637 (787.3) o EQ59 o TS3971 (447.3) o EQ103 o TS3972 (458.3) o EQ106 o TS3973 (609.4) o EQ106 o TS3974 (780.2) o EQ106 o TS3975 (846.2) o EQ137 o TS3976 (731.7) o EQ162 o TS3977 (706.1) o EQ225 o TS3978 (707.8) o EQ225 o TS3979 (788.0) o EQ225 o TS3980 (775.1) o EQ226 o TS3981 (731.0) o EQ227 o TS3982 (742.3) o EQ227 o TS3983 (750.0) o EQ293 o TS3984 (721.9) o EQ500 o TS3985 (703.9) o EQ547 o TS3986 (946.2) o EQ556 o TS3987 (631.3) o EQ581 o TS3988 (796.1) o EQ628 o TS3989 (845.3) o EQ744 o TS3990 (809.9) o EQ988 o TS3991 (913.5) o DDC414 o UDC325 o o UDC326 o o UDC327 o o UDC328 o o UDC329 o
[ EQ104 ]
C1 ENERGY= 441.3 kJ/mol ( -232.0805602 Hartree) Energy+ZPE= 426.1 kJ/mol ZPE= 0.0949353 CONNECTIONS: o TS3595 (823.5) o EQ89 o TS3660 (459.0) o EQ92 o TS3661 (607.2) o EQ92 o TS3992 (446.4) o EQ104 o TS3993 (923.1) o EQ134 o TS3994 (766.9) o EQ143 o TS3995 (925.6) o EQ143 o TS3996 (698.7) o EQ146 o TS3997 (695.1) o EQ189 o TS3998 (696.7) o EQ200 o TS3999 (729.2) o EQ200 o TS4000 (731.7) o EQ297 o TS4001 (728.4) o EQ338 o TS4002 (680.0) o EQ375 o TS4003 (649.9) o EQ579 o TS4004 (659.5) o EQ659 o TS4005 (790.7) o EQ852 o TS4006 (826.1) o EQ999 o TS4007 (836.3) o DDC415 o TS4008 (897.0) o DDC416 o TS4009 (899.3) o DDC417 o TS4010 (904.0) o DDC418 o TS4011 (906.7) o DDC419 o TS4012 (986.9) o DDC420 o UDC330 o o UDC331 o
[ EQ105 ]
C2v ENERGY= 442.1 kJ/mol ( -232.0802536 Hartree) Energy+ZPE= 431.1 kJ/mol ZPE= 0.0965443 CONNECTIONS: o TS2401 (482.5) o EQ51 o TS3741 (562.4) o EQ96 o TS3742 (771.2) o EQ96 o TS4013 (865.1) o EQ113 o TS4014 (924.5) o EQ119 o TS4015 (930.7) o EQ119 o TS4016 (788.3) o EQ126 o TS4017 (835.7) o EQ139 o TS4018 (780.9) o EQ246 o TS4019 (774.7) o EQ274 o TS4020 (681.5) o EQ284 o TS4021 (694.5) o EQ284 o TS4022 (819.3) o EQ518 o TS4023 (668.9) o EQ712 o TS4024 (857.8) o EQ777 o TS4025 (744.0) o EQ789 o TS4026 (804.9) o EQ868 o TS4027 (880.4) o EQ1256 o TS4028 (991.4) o EQ1256 o TS4029 (858.1) o EQ1315 o TS4030 (910.8) o EQ1488 o TS4031 (1201.2) o EQ1634 o TS4032 (734.0) o DDC421 o TS4033 (797.7) o DDC422 o TS4034 (1067.8) o DDC423 o UDC332 o o UDC333 o o UDC334 o
[ EQ106 ]
Cs ENERGY= 443.1 kJ/mol ( -232.0798748 Hartree) Energy+ZPE= 426.8 kJ/mol ZPE= 0.0945414 CONNECTIONS: o TS2124 (800.7) o EQ47 o TS3972 (458.3) o EQ103 o TS3973 (609.4) o EQ103 o TS3974 (780.2) o EQ103 o TS4035 (448.8) o EQ106 o TS4036 (807.9) o EQ106 o TS4037 (976.6) o EQ135 o TS4038 (845.5) o EQ143 o TS4039 (923.9) o EQ143 o TS4040 (698.2) o EQ144 o TS4041 (741.7) o EQ225 o TS4042 (744.8) o EQ225 o TS4043 (699.5) o EQ227 o TS4044 (742.9) o EQ293 o TS4045 (735.9) o EQ301 o TS4046 (790.3) o EQ418 o TS4047 (628.3) o EQ501 o TS4048 (713.0) o EQ502 o TS4049 (832.5) o EQ511 o TS4050 (835.2) o EQ548 o TS4051 (814.0) o EQ558 o TS4052 (921.2) o EQ565 o TS4053 (647.1) o EQ614 o TS4054 (988.8) o EQ660 o TS4055 (843.9) o EQ795 o TS4056 (808.5) o EQ966 o TS4057 (812.1) o EQ999 o TS4058 (856.3) o EQ1010 o TS4059 (878.8) o DDC424 o TS4060 (918.7) o DDC425 o TS4061 (930.6) o DDC426 o TS4062 (974.6) o DDC427 o UDC335 o o UDC336 o o UDC337 o o UDC338 o
[ EQ107 ]
C1 ENERGY= 443.1 kJ/mol ( -232.0798627 Hartree) Energy+ZPE= 428.4 kJ/mol ZPE= 0.0951494 CONNECTIONS: o TS47 (568.5) o EQ1 o TS2888 (778.4) o EQ65 o TS3502 (732.9) o EQ82 o TS3503 (777.2) o EQ82 o TS3504 (860.5) o EQ82 o TS3679 (722.9) o EQ93 o TS3863 (765.8) o EQ101 o TS3864 (795.1) o EQ101 o TS3865 (837.0) o EQ101 o TS4063 (446.0) o EQ107 o TS4064 (449.2) o EQ107 o TS4065 (489.6) o EQ107 o TS4066 (508.4) o EQ107 o TS4067 (702.8) o EQ107 o TS4068 (827.5) o EQ107 o TS4069 (447.0) o EQ110 o TS4070 (751.4) o EQ111 o TS4071 (788.2) o EQ160 o TS4072 (788.3) o EQ160 o TS4073 (792.3) o EQ171 o TS4074 (814.6) o EQ171 o TS4075 (627.6) o EQ219 o TS4076 (634.9) o EQ219 o TS4077 (643.0) o EQ219 o TS4078 (650.1) o EQ283 o TS4079 (801.0) o EQ295 o TS4080 (768.3) o EQ389 o TS4081 (675.3) o EQ399 o TS4082 (873.0) o EQ419 o TS4083 (634.0) o EQ434 o TS4084 (705.5) o EQ446 o TS4085 (754.6) o EQ470 o TS4086 (741.2) o EQ473 o TS4087 (761.0) o EQ473 o TS4088 (807.9) o EQ500 o TS4089 (654.7) o EQ525 o TS4090 (659.9) o EQ542 o TS4091 (718.0) o EQ547 o TS4092 (668.1) o EQ548 o TS4093 (770.7) o EQ556 o TS4094 (852.8) o EQ582 o TS4095 (678.1) o EQ620 o TS4096 (751.4) o EQ660 o TS4097 (689.8) o EQ734 o TS4098 (870.0) o EQ734 o TS4099 (746.2) o EQ820 o TS4100 (862.7) o EQ832 o TS4101 (789.0) o EQ847 o TS4102 (796.9) o EQ847 o TS4103 (812.5) o EQ899 o TS4104 (848.3) o EQ907 o TS4105 (813.9) o EQ930 o TS4106 (811.7) o EQ975 o TS4107 (812.9) o EQ991 o TS4108 (810.5) o EQ1028 o TS4109 (881.7) o EQ1143 o TS4110 (866.1) o EQ1171 o TS4111 (841.7) o EQ1177 o TS4112 (853.5) o DDC428 o TS4113 (870.1) o DDC429 o TS4114 (873.9) o DDC430 o TS4115 (904.2) o DDC431 o TS4116 (959.2) o DDC432 o UDC339 o o UDC340 o
[ EQ108 ]
C2v ENERGY= 444.6 kJ/mol ( -232.0793079 Hartree) Energy+ZPE= 432.5 kJ/mol ZPE= 0.0961256 CONNECTIONS: o TS48 (638.7) o EQ1 o TS49 (739.0) o EQ1 o TS88 (626.6) o EQ2 o TS520 (968.4) o EQ10 o TS2889 (596.7) o EQ65 o TS3471 (842.9) o EQ81 o TS3713 (621.0) o EQ95 o TS3929 (648.4) o EQ102 o TS3930 (907.2) o EQ102 o TS4117 (699.6) o EQ108 o TS4118 (750.2) o EQ108 o TS4119 (920.8) o EQ108 o TS4120 (916.2) o EQ126 o TS4121 (771.0) o EQ204 o TS4122 (716.9) o EQ220 o TS4123 (696.0) o EQ224 o TS4124 (917.5) o EQ282 o TS4125 (786.7) o EQ313 o TS4126 (869.4) o EQ473 o TS4127 (622.6) o EQ499 o TS4128 (651.8) o EQ503 o TS4129 (942.2) o EQ728 o TS4130 (793.6) o EQ773 o TS4131 (785.5) o EQ881 o TS4132 (898.8) o EQ996 o TS4133 (958.7) o EQ1540 o TS4134 (938.9) o DDC433 o TS4135 (1082.0) o DDC434 o UDC341 o o UDC342 o o UDC343 o
[ EQ109 ]
C2 ENERGY= 445.5 kJ/mol ( -232.0789814 Hartree) Energy+ZPE= 435.7 kJ/mol ZPE= 0.0970244 CONNECTIONS: o TS176 (547.9) o EQ4 o TS177 (686.9) o EQ4 o TS1161 (697.5) o EQ23 o TS2855 (629.8) o EQ64 o TS4136 (447.5) o EQ109 o TS4137 (722.5) o EQ118 o TS4138 (781.6) o EQ118 o TS4139 (919.1) o EQ137 o TS4140 (722.8) o EQ202 o TS4141 (732.9) o EQ216 o TS4142 (732.9) o EQ216 o TS4143 (872.3) o EQ235 o TS4144 (864.9) o EQ325 o TS4145 (760.9) o EQ330 o TS4146 (621.9) o EQ350 o TS4147 (784.8) o EQ367 o TS4148 (827.6) o EQ367 o TS4149 (585.2) o EQ373 o TS4150 (786.1) o EQ373 o TS4151 (710.8) o EQ376 o TS4152 (655.0) o EQ613 o TS4153 (781.2) o EQ902 o TS4154 (857.1) o EQ1255 o TS4155 (858.5) o EQ1255 o TS4156 (860.0) o EQ1292 o TS4157 (865.9) o EQ1346 o TS4158 (610.6) o DDC435 o TS4159 (812.0) o DDC436 o TS4160 (870.4) o DDC437 o TS4161 (871.8) o DDC438 o TS4162 (964.4) o DDC439 o UDC344 o o UDC345 o
[ EQ110 ]
C1 ENERGY= 446.9 kJ/mol ( -232.0784174 Hartree) Energy+ZPE= 431.1 kJ/mol ZPE= 0.0947059 CONNECTIONS: o TS4069 (447.0) o EQ107 o TS4163 (853.8) o EQ196 o TS4164 (669.0) o EQ244 o TS4165 (643.3) o EQ254 o TS4166 (612.8) o EQ378 o TS4167 (675.8) o EQ449 o TS4168 (837.7) o EQ467 o TS4169 (691.8) o EQ734 o TS4170 (869.0) o EQ734 o TS4171 (746.2) o EQ820 o TS4172 (793.4) o EQ847
[ EQ111 ]
Cs ENERGY= 449.3 kJ/mol ( -232.0775025 Hartree) Energy+ZPE= 429.3 kJ/mol ZPE= 0.0931098 CONNECTIONS: o TS50 (849.0) o EQ1 o TS1608 (925.1) o EQ34 o TS3248 (815.5) o EQ75 o TS3249 (918.4) o EQ75 o TS3404 (756.8) o EQ80 o TS3405 (764.6) o EQ80 o TS3406 (783.3) o EQ80 o TS3407 (953.1) o EQ80 o TS3804 (827.3) o EQ99 o TS4070 (751.4) o EQ107 o TS4173 (458.1) o EQ111 o TS4174 (762.8) o EQ140 o TS4175 (783.2) o EQ267 o TS4176 (870.4) o EQ411 o TS4177 (595.1) o EQ415 o TS4178 (584.2) o EQ434 o TS4179 (586.8) o EQ436 o TS4180 (633.3) o EQ442 o TS4181 (768.7) o EQ473 o TS4182 (852.2) o EQ473 o TS4183 (796.4) o EQ582 o TS4184 (647.6) o EQ623 o TS4185 (647.6) o EQ623 o TS4186 (701.2) o EQ628 o TS4187 (894.4) o EQ629 o TS4188 (648.6) o EQ660 o TS4189 (1094.4) o EQ661 o TS4190 (1262.3) o EQ714 o TS4191 (814.6) o EQ787 o TS4192 (872.1) o EQ799 o TS4193 (934.6) o EQ1091 o TS4194 (849.3) o EQ1171 o TS4195 (947.1) o EQ1171 o TS4196 (853.8) o EQ1187 o TS4197 (962.9) o EQ1212 o TS4198 (950.9) o EQ1545 o TS4199 (738.8) o DDC440 o TS4200 (739.0) o DDC441 o TS4201 (838.7) o DDC442 o TS4202 (945.4) o DDC443
[ EQ112 ]
C2v ENERGY= 449.7 kJ/mol ( -232.0773769 Hartree) Energy+ZPE= 443.8 kJ/mol ZPE= 0.0985145 CONNECTIONS: o TS728 (740.0) o EQ12 o TS3000 (546.9) o EQ68 o TS4203 (865.2) o EQ410 o TS4204 (713.9) o EQ553 o TS4205 (727.2) o EQ781 o TS4206 (772.0) o EQ801 o TS4207 (910.2) o EQ803 o TS4208 (908.1) o EQ805 o TS4209 (740.2) o EQ819 o TS4210 (740.2) o EQ819 o TS4211 (768.0) o EQ839 o TS4212 (861.3) o EQ839 o TS4213 (845.6) o EQ1018 o TS4214 (913.8) o DDC444 o TS4215 (951.3) o DDC445 o UDC346 o o UDC347 o o UDC348 o
[ EQ113 ]
Cs ENERGY= 449.7 kJ/mol ( -232.0773705 Hartree) Energy+ZPE= 432.8 kJ/mol ZPE= 0.0942874 CONNECTIONS: o TS1293 (733.1) o EQ26 o TS1754 (683.6) o EQ36 o TS2307 (771.6) o EQ49 o TS2308 (788.4) o EQ49 o TS2359 (970.9) o EQ50 o TS3036 (845.2) o EQ69 o TS3408 (836.9) o EQ80 o TS4013 (865.1) o EQ105 o TS4216 (829.9) o EQ113 o TS4217 (458.1) o EQ119 o TS4218 (665.5) o EQ119 o TS4219 (724.7) o EQ119 o TS4220 (847.5) o EQ119 o TS4221 (843.1) o EQ124 o TS4222 (936.9) o EQ124 o TS4223 (961.5) o EQ124 o TS4224 (725.2) o EQ126 o TS4225 (842.2) o EQ126 o TS4226 (670.1) o EQ306 o TS4227 (1019.8) o EQ310 o TS4228 (867.5) o EQ395 o TS4229 (636.0) o EQ419 o TS4230 (605.5) o EQ466 o TS4231 (627.1) o EQ506 o TS4232 (709.2) o EQ626 o TS4233 (753.4) o EQ630 o TS4234 (649.9) o EQ632 o TS4235 (939.6) o EQ653 o TS4236 (943.2) o EQ653 o TS4237 (646.6) o EQ656 o TS4238 (747.3) o EQ682 o TS4239 (706.9) o EQ689 o TS4240 (746.3) o EQ689 o TS4241 (920.7) o EQ748 o TS4242 (839.0) o EQ786 o TS4243 (961.6) o EQ1359 o TS4244 (927.5) o EQ1395 o TS4245 (927.3) o EQ1400 o TS4246 (947.9) o EQ1464 o TS4247 (901.0) o EQ1471 o TS4248 (975.0) o EQ1480 o TS4249 (905.6) o EQ1485 o TS4250 (1020.0) o EQ1495 o TS4251 (923.1) o EQ1497 o TS4252 (755.6) o DDC446 o TS4253 (824.0) o DDC447 o TS4254 (839.1) o DDC448 o TS4255 (859.5) o DDC449 o TS4256 (945.5) o DDC450 o UDC349 o o UDC350 o o UDC351 o o UDC352 o
[ EQ114 ]
Cs ENERGY= 449.7 kJ/mol ( -232.0773686 Hartree) Energy+ZPE= 432.8 kJ/mol ZPE= 0.0942888 CONNECTIONS: o TS3001 (667.7) o EQ68
[ EQ115 ]
Cs ENERGY= 450.9 kJ/mol ( -232.0769128 Hartree) Energy+ZPE= 439.3 kJ/mol ZPE= 0.0963217 CONNECTIONS: o TS3 (501.9) o EQ0 o TS4 (507.8) o EQ0 o TS51 (859.5) o EQ1 o TS1564 (472.5) o EQ32 o TS2489 (712.8) o EQ54 o TS4257 (451.6) o EQ115 o TS4258 (451.6) o EQ115 o TS4259 (451.4) o EQ116 o TS4260 (527.3) o EQ165 o TS4261 (812.1) o DDC451
[ EQ116 ]
C1 ENERGY= 451.4 kJ/mol ( -232.0767318 Hartree) Energy+ZPE= 439.8 kJ/mol ZPE= 0.0963130 CONNECTIONS: o TS4259 (451.4) o EQ115
[ EQ117 ]
C1 ENERGY= 451.4 kJ/mol ( -232.0767223 Hartree) Energy+ZPE= 439.6 kJ/mol ZPE= 0.0962439 CONNECTIONS: o TS1495 (569.8) o EQ31 o TS4262 (767.9) o EQ728
[ EQ118 ]
Cs ENERGY= 451.5 kJ/mol ( -232.0766777 Hartree) Energy+ZPE= 440.3 kJ/mol ZPE= 0.0964890 CONNECTIONS: o TS1162 (881.1) o EQ23 o TS1163 (1072.9) o EQ23 o TS1259 (755.6) o EQ25 o TS1496 (659.3) o EQ31 o TS1497 (671.0) o EQ31 o TS1609 (664.9) o EQ34 o TS1696 (602.7) o EQ35 o TS1846 (868.9) o EQ40 o TS1913 (732.1) o EQ41 o TS1914 (789.8) o EQ41 o TS2309 (587.3) o EQ49 o TS2310 (587.4) o EQ49 o TS2311 (695.3) o EQ49 o TS2312 (803.1) o EQ49 o TS2313 (810.6) o EQ49 o TS2856 (840.3) o EQ64 o TS2857 (1102.9) o EQ64 o TS3596 (656.7) o EQ89 o TS4137 (722.5) o EQ109 o TS4138 (781.6) o EQ109 o TS4263 (646.5) o EQ118 o TS4264 (650.4) o EQ118 o TS4265 (908.5) o EQ125 o TS4266 (797.7) o EQ135 o TS4267 (808.2) o EQ136 o TS4268 (707.4) o EQ137 o TS4269 (798.1) o EQ137 o TS4270 (810.2) o EQ191 o TS4271 (647.8) o EQ222 o TS4272 (725.4) o EQ222 o TS4273 (727.5) o EQ222 o TS4274 (935.6) o EQ233 o TS4275 (650.2) o EQ241 o TS4276 (604.0) o EQ251 o TS4277 (775.9) o EQ313 o TS4278 (788.2) o EQ373 o TS4279 (740.2) o EQ390 o TS4280 (786.9) o EQ390 o TS4281 (798.1) o EQ390 o TS4282 (875.8) o EQ390 o TS4283 (876.7) o EQ406 o TS4284 (597.1) o EQ424 o TS4285 (584.6) o EQ432 o TS4286 (783.0) o EQ432 o TS4287 (830.0) o EQ464 o TS4288 (777.7) o EQ510 o TS4289 (638.2) o EQ613 o TS4290 (751.3) o EQ613 o TS4291 (751.8) o EQ613 o TS4292 (802.6) o EQ711 o TS4293 (804.8) o EQ785 o TS4294 (748.6) o EQ823 o TS4295 (748.6) o EQ823 o TS4296 (761.1) o EQ843 o TS4297 (779.6) o EQ902 o TS4298 (779.2) o EQ929 o TS4299 (779.6) o EQ932 o TS4300 (779.6) o EQ932 o TS4301 (799.2) o EQ993 o TS4302 (810.0) o EQ1005 o TS4303 (807.0) o EQ1007 o TS4304 (813.5) o EQ1007 o TS4305 (806.9) o EQ1013 o TS4306 (807.0) o EQ1013 o TS4307 (820.9) o EQ1059 o TS4308 (924.8) o EQ1070 o TS4309 (935.9) o EQ1077 o TS4310 (746.6) o DDC452 o TS4311 (779.6) o DDC453 o TS4312 (821.6) o DDC454 o TS4313 (842.7) o DDC455 o TS4314 (848.0) o DDC456 o TS4315 (866.2) o DDC457 o UDC353 o o UDC354 o o UDC355 o o UDC356 o
[ EQ119 ]
C1 ENERGY= 452.7 kJ/mol ( -232.0762236 Hartree) Energy+ZPE= 436.0 kJ/mol ZPE= 0.0943766 CONNECTIONS: o TS237 (718.7) o EQ5 o TS929 (791.1) o EQ14 o TS1804 (854.8) o EQ38 o TS1847 (668.1) o EQ40 o TS1848 (671.0) o EQ40 o TS1915 (879.3) o EQ41 o TS2125 (806.1) o EQ47 o TS2126 (863.6) o EQ47 o TS2127 (910.4) o EQ47 o TS2314 (769.7) o EQ49 o TS2315 (776.5) o EQ49 o TS3037 (825.3) o EQ69 o TS4014 (924.5) o EQ105 o TS4015 (930.7) o EQ105 o TS4217 (458.1) o EQ113 o TS4218 (665.5) o EQ113 o TS4219 (724.7) o EQ113 o TS4220 (847.5) o EQ113 o TS4316 (456.8) o EQ119 o TS4317 (632.1) o EQ119 o TS4318 (664.7) o EQ119 o TS4319 (830.4) o EQ119 o TS4320 (936.0) o EQ119 o TS4321 (942.2) o EQ119 o TS4322 (732.2) o EQ124 o TS4323 (773.0) o EQ130 o TS4324 (795.5) o EQ163 o TS4325 (817.3) o EQ163 o TS4326 (844.9) o EQ287 o TS4327 (784.3) o EQ306 o TS4328 (949.2) o EQ388 o TS4329 (634.0) o EQ395 o TS4330 (774.2) o EQ427 o TS4331 (614.4) o EQ490 o TS4332 (619.1) o EQ494 o TS4333 (627.6) o EQ495 o TS4334 (627.6) o EQ495 o TS4335 (817.7) o EQ590 o TS4336 (751.9) o EQ618 o TS4337 (649.5) o EQ633 o TS4338 (709.1) o EQ633 o TS4339 (659.2) o EQ635 o TS4340 (1026.4) o EQ638 o TS4341 (709.1) o EQ645 o TS4342 (652.9) o EQ649 o TS4343 (862.8) o EQ649 o TS4344 (648.9) o EQ662 o TS4345 (649.5) o EQ664 o TS4346 (733.5) o EQ669 o TS4347 (707.3) o EQ683 o TS4348 (758.9) o EQ683 o TS4349 (710.2) o EQ684 o TS4350 (759.0) o EQ684 o TS4351 (902.7) o EQ776 o TS4352 (744.2) o EQ803 o TS4353 (746.5) o EQ805 o TS4354 (822.8) o EQ848 o TS4355 (803.8) o EQ1012 o TS4356 (895.9) o EQ1012 o TS4357 (813.3) o EQ1018 o TS4358 (861.1) o EQ1323 o TS4359 (968.0) o EQ1549 o TS4360 (971.0) o EQ1549 o TS4361 (761.0) o DDC458 o TS4362 (766.6) o DDC459 o TS4363 (844.6) o DDC460 o TS4364 (870.3) o DDC461 o TS4365 (954.2) o DDC462 o UDC357 o o UDC358 o o UDC359 o
[ EQ120 ]
C2v ENERGY= 455.0 kJ/mol ( -232.0753387 Hartree) Energy+ZPE= 447.2 kJ/mol ZPE= 0.0977611 CONNECTIONS: o TS2064 (748.8) o EQ45 o TS2780 (783.9) o EQ62 o TS2781 (851.7) o EQ62 o TS4366 (831.1) o EQ120 o TS4367 (569.8) o EQ300 o TS4368 (776.0) o EQ388 o TS4369 (600.2) o EQ483 o TS4370 (615.8) o EQ526 o TS4371 (717.6) o EQ616 o TS4372 (742.7) o EQ663 o TS4373 (773.5) o EQ801 o TS4374 (781.0) o EQ801 o TS4375 (778.2) o EQ819 o TS4376 (896.2) o EQ1412 o TS4377 (855.9) o DDC463 o TS4378 (888.0) o DDC464 o TS4379 (907.4) o DDC465 o UDC360 o o UDC361 o o UDC362 o
[ EQ121 ]
C1 ENERGY= 456.9 kJ/mol ( -232.0746385 Hartree) Energy+ZPE= 447.3 kJ/mol ZPE= 0.0970947 CONNECTIONS: o TS52 (789.2) o EQ1 o TS729 (737.8) o EQ12 o TS730 (815.3) o EQ12 o TS1164 (779.4) o EQ23 o TS1294 (864.0) o EQ26 o TS1498 (575.1) o EQ31 o TS1499 (678.6) o EQ31 o TS1500 (742.5) o EQ31 o TS1501 (883.8) o EQ31 o TS2439