Reaction Routes of
H2C2O4
Explored by
_
G_ R_ R_ M

at the Level of B3LYP/6-31G*

© 2009 Koichi OHNO


Explored: EQ581 TS3932
[ EQ0 ]
C2h ENERGY= 0.0 kJ/mol ( -378.3194813 Hartree) Energy+ZPE= 0.0 kJ/mol ZPE= 0.0495472 CONNECTIONS: o TS0 ( 64.9) o EQ4 o TS1 ( 68.7) o EQ13 o TS2 ( 93.2) o EQ15 o TS3 (309.9) o EQ17 o TS4 (661.3) o EQ132 o TS5 (687.6) o EQ146 o TS6 (685.6) o EQ188 o TS7 (702.9) o EQ188 o TS8 (821.0) o EQ212 o TS9 (140.5) o DDC0 o TS10 (336.5) o DDC1 o TS11 (606.6) o DDC2 o TS12 (607.1) o DDC3 o UDC0 o
[ EQ1 ]
Cs ENERGY= 3.0 kJ/mol ( -378.3183268 Hartree) Energy+ZPE= 1.1 kJ/mol ZPE= 0.0488130 CONNECTIONS: o TS13 ( 53.1) o EQ8 o TS14 ( 32.4) o EQ11 o TS15 (566.1) o EQ56 o TS16 (594.6) o EQ102 o TS17 (778.4) o EQ118 o TS18 (879.5) o EQ164 o TS19 (897.4) o EQ173 o TS20 ( 34.0) o DDC4 o UDC1 o o UDC2 o
[ EQ2 ]
Cs ENERGY= 4.3 kJ/mol ( -378.3178430 Hartree) Energy+ZPE= 2.1 kJ/mol ZPE= 0.0487069 CONNECTIONS: o TS21 ( 51.9) o EQ3 o TS22 (110.9) o EQ3 o TS23 ( 30.3) o EQ6 o TS24 ( 31.4) o EQ9 o TS25 (167.6) o EQ9 o TS26 (359.3) o EQ21 o TS27 (566.3) o EQ52 o TS28 (739.5) o EQ93 o TS29 (622.4) o EQ124 o TS30 (132.4) o DDC5 o TS31 (280.5) o DDC6 o UDC3 o o UDC4 o o UDC5 o
[ EQ3 ]
Cs ENERGY= 9.6 kJ/mol ( -378.3158213 Hartree) Energy+ZPE= 6.6 kJ/mol ZPE= 0.0484104 CONNECTIONS: o TS21 ( 51.9) o EQ2 o TS22 (110.9) o EQ2 o TS32 ( 67.0) o EQ9 o TS33 ( 38.5) o EQ11 o TS34 (362.5) o EQ17 o TS35 (365.9) o EQ25 o TS36 (554.5) o EQ38 o TS37 (555.9) o EQ42 o TS38 (445.0) o EQ55 o TS39 (731.6) o EQ69 o TS40 (588.9) o EQ93 o TS41 (600.1) o EQ105 o TS42 (618.8) o EQ127 o TS43 (132.1) o DDC7 o TS44 (168.2) o DDC8 o TS45 (270.6) o DDC9 o TS46 (405.0) o DDC10 o UDC6 o o UDC7 o o UDC8 o
[ EQ4 ]
Cs ENERGY= 10.6 kJ/mol ( -378.3154418 Hartree) Energy+ZPE= 9.9 kJ/mol ZPE= 0.0492663 CONNECTIONS: o TS0 ( 64.9) o EQ0 o TS47 (176.5) o EQ4 o TS48 (218.2) o EQ4 o TS49 ( 68.0) o EQ5 o TS50 (803.5) o EQ5 o TS51 ( 44.3) o EQ10 o TS52 (174.5) o EQ10 o TS53 (203.9) o EQ15 o TS54 (307.9) o EQ16 o TS55 (197.6) o EQ18 o TS56 (201.7) o EQ18 o TS57 (302.3) o EQ24 o TS58 (449.7) o EQ27 o TS59 (497.6) o EQ73 o TS60 (585.8) o EQ130 o TS61 (589.8) o EQ130 o TS62 (653.1) o EQ134 o TS63 (677.0) o EQ134 o TS64 (679.3) o EQ139 o TS65 (708.5) o EQ170 o TS66 (846.3) o EQ171 o TS67 (710.5) o EQ178 o TS68 (683.3) o EQ185 o TS69 (697.6) o EQ185 o TS70 (737.1) o EQ257 o TS71 (710.1) o EQ259 o TS72 (145.7) o DDC11 o TS73 (252.1) o DDC12 o TS74 (320.4) o DDC13 o TS75 (385.9) o DDC14 o TS76 (510.8) o DDC15 o TS77 (576.9) o DDC16 o UDC9 o
[ EQ5 ]
C2h ENERGY= 15.9 kJ/mol ( -378.3134422 Hartree) Energy+ZPE= 14.6 kJ/mol ZPE= 0.0490446 CONNECTIONS: o TS49 ( 68.0) o EQ4 o TS50 (803.5) o EQ4 o TS78 ( 22.0) o EQ7 o TS79 (301.2) o EQ23 o TS80 (677.1) o EQ99 o TS81 (705.2) o EQ171 o TS82 (705.2) o EQ175 o TS83 (692.0) o EQ215 o TS84 (821.7) o EQ218 o UDC10 o o UDC11 o
[ EQ6 ]
C1 ENERGY= 15.9 kJ/mol ( -378.3134149 Hartree) Energy+ZPE= 13.4 kJ/mol ZPE= 0.0486038 CONNECTIONS: o TS23 ( 30.3) o EQ2 o TS85 ( 17.4) o EQ6 o TS86 (663.8) o EQ6 o TS87 (822.8) o EQ6 o TS88 (838.4) o EQ6 o TS89 ( 18.3) o EQ8 o TS90 (177.3) o EQ8 o TS91 ( 64.3) o EQ11 o TS92 (653.4) o EQ43 o TS93 (624.5) o EQ76 o TS94 (654.1) o EQ91 o TS95 (686.4) o EQ119 o TS96 (619.1) o EQ120 o TS97 (686.1) o EQ120 o TS98 (743.5) o EQ148 o TS99 (700.4) o EQ207 o TS100 (780.0) o EQ226 o TS101 (790.9) o EQ226 o TS102 (707.2) o EQ254 o TS103 (818.8) o EQ328 o TS104 (837.6) o EQ341 o TS105 (1086.9) o DDC17 o UDC12 o o UDC13 o
[ EQ7 ]
C2v ENERGY= 17.6 kJ/mol ( -378.3127714 Hartree) Energy+ZPE= 15.9 kJ/mol ZPE= 0.0489059 CONNECTIONS: o TS78 ( 22.0) o EQ5 o TS106 ( 71.2) o EQ10 o TS107 (576.0) o EQ116 o TS108 (761.5) o EQ177 o TS109 (687.0) o EQ206 o TS110 (726.5) o EQ206 o TS111 (278.4) o DDC18 o UDC14 o
[ EQ8 ]
C1 ENERGY= 17.6 kJ/mol ( -378.3127680 Hartree) Energy+ZPE= 15.0 kJ/mol ZPE= 0.0485552 CONNECTIONS: o TS13 ( 53.1) o EQ1 o TS89 ( 18.3) o EQ6 o TS90 (177.3) o EQ6 o TS112 ( 22.8) o EQ8 o TS113 (135.4) o EQ8 o TS114 (771.6) o EQ8 o TS115 ( 35.8) o EQ9 o TS116 (372.0) o EQ27 o TS117 (484.6) o EQ31 o TS118 (487.4) o EQ31 o TS119 (597.6) o EQ43 o TS120 (598.4) o EQ43 o TS121 (566.0) o EQ57 o TS122 (568.1) o EQ76 o TS123 (573.2) o EQ76 o TS124 (693.0) o EQ200 o TS125 (171.2) o DDC19 o TS126 (474.0) o DDC20 o TS127 (639.9) o DDC21 o TS128 (708.8) o DDC22 o UDC15 o
[ EQ9 ]
C1 ENERGY= 17.7 kJ/mol ( -378.3127503 Hartree) Energy+ZPE= 14.4 kJ/mol ZPE= 0.0483043 CONNECTIONS: o TS24 ( 31.4) o EQ2 o TS25 (167.6) o EQ2 o TS32 ( 67.0) o EQ3 o TS115 ( 35.8) o EQ8 o TS129 (365.1) o EQ24 o TS130 (713.8) o EQ33 o TS131 (590.0) o EQ54 o TS132 (574.6) o EQ69 o TS133 (577.2) o EQ69 o TS134 (183.9) o DDC23 o TS135 (195.6) o DDC24 o TS136 (244.6) o DDC25 o TS137 (547.9) o DDC26 o UDC16 o o UDC17 o o UDC18 o
[ EQ10 ]
Cs ENERGY= 24.6 kJ/mol ( -378.3101072 Hartree) Energy+ZPE= 22.4 kJ/mol ZPE= 0.0487153 CONNECTIONS: o TS51 ( 44.3) o EQ4 o TS52 (174.5) o EQ4 o TS106 ( 71.2) o EQ7 o TS138 ( 80.1) o EQ13 o TS139 (456.1) o EQ27 o TS140 (580.9) o EQ117 o TS141 (738.6) o EQ178 o TS142 (698.7) o EQ220 o TS143 (175.1) o DDC27 o TS144 (285.3) o DDC28 o TS145 (287.3) o DDC29 o TS146 (319.8) o DDC30 o UDC19 o
[ EQ11 ]
C1 ENERGY= 25.7 kJ/mol ( -378.3096758 Hartree) Energy+ZPE= 22.1 kJ/mol ZPE= 0.0481774 CONNECTIONS: o TS14 ( 32.4) o EQ1 o TS33 ( 38.5) o EQ3 o TS91 ( 64.3) o EQ6 o TS147 ( 26.8) o EQ11 o TS148 (130.5) o EQ11 o TS149 (661.5) o EQ11 o TS150 (380.8) o EQ28 o TS151 (562.0) o EQ58 o TS152 (724.9) o EQ94 o TS153 (596.5) o EQ112 o TS154 (733.1) o EQ112 o TS155 (619.3) o EQ119 o TS156 (726.1) o EQ120 o TS157 (828.2) o EQ157 o TS158 (777.1) o EQ228 o TS159 (792.7) o EQ228 o TS160 (793.4) o EQ234 o TS161 (923.3) o EQ331 o TS162 (924.4) o EQ331 o TS163 (918.4) o EQ334 o TS164 (852.9) o EQ350 o TS165 (169.6) o DDC31 o TS166 (702.1) o DDC32 o UDC20 o o UDC21 o o UDC22 o
[ EQ12 ]
Cs ENERGY= 60.8 kJ/mol ( -378.2963161 Hartree) Energy+ZPE= 62.0 kJ/mol ZPE= 0.0500184 CONNECTIONS: o TS167 ( 82.9) o EQ14 o TS168 (134.0) o DDC33 o TS169 (416.4) o DDC34 o TS170 (802.1) o DDC35 o UDC23 o o UDC24 o
[ EQ13 ]
C2 ENERGY= 67.3 kJ/mol ( -378.2938355 Hartree) Energy+ZPE= 63.5 kJ/mol ZPE= 0.0481167 CONNECTIONS: o TS1 ( 68.7) o EQ0 o TS138 ( 80.1) o EQ10 o TS171 ( 90.8) o EQ13 o TS172 (584.0) o EQ116
[ EQ14 ]
C1 ENERGY= 76.7 kJ/mol ( -378.2902528 Hartree) Energy+ZPE= 77.0 kJ/mol ZPE= 0.0496454 CONNECTIONS: o TS167 ( 82.9) o EQ12 o TS173 ( 77.3) o EQ14 o TS174 (151.6) o DDC36 o TS175 (819.3) o DDC37 o UDC25 o o UDC26 o
[ EQ15 ]
C2v ENERGY= 90.9 kJ/mol ( -378.2848714 Hartree) Energy+ZPE= 87.4 kJ/mol ZPE= 0.0482204 CONNECTIONS: o TS2 ( 93.2) o EQ0 o TS53 (203.9) o EQ4 o TS176 (168.5) o EQ15 o TS177 (593.2) o EQ123 o TS178 (251.9) o DDC38
[ EQ16 ]
Cs ENERGY= 184.4 kJ/mol ( -378.2492365 Hartree) Energy+ZPE= 178.9 kJ/mol ZPE= 0.0474657 CONNECTIONS: o TS54 (307.9) o EQ4 o TS179 (250.6) o EQ23 o TS180 (226.1) o EQ26 o TS181 (193.0) o DDC39 o TS182 (335.2) o DDC40 o UDC27 o
[ EQ17 ]
Cs ENERGY= 188.0 kJ/mol ( -378.2478696 Hartree) Energy+ZPE= 183.9 kJ/mol ZPE= 0.0480025 CONNECTIONS: o TS3 (309.9) o EQ0 o TS34 (362.5) o EQ3 o TS183 (253.9) o EQ24 o TS184 (225.4) o EQ25 o TS185 (273.3) o EQ28 o TS186 (274.8) o EQ29 o TS187 (790.2) o EQ266 o TS188 (197.0) o DDC41 o UDC28 o o UDC29 o
[ EQ18 ]
C1 ENERGY= 197.2 kJ/mol ( -378.2443767 Hartree) Energy+ZPE= 190.6 kJ/mol ZPE= 0.0470314 CONNECTIONS: o TS55 (197.6) o EQ4 o TS56 (201.7) o EQ4
[ EQ19 ]
Cs ENERGY= 207.8 kJ/mol ( -378.2403222 Hartree) Energy+ZPE= 201.4 kJ/mol ZPE= 0.0470915 CONNECTIONS: o TS189 (248.8) o EQ20 o TS190 (255.9) o EQ22 o TS191 (293.0) o EQ27 o TS192 (248.9) o EQ30 o TS193 (213.7) o DDC42 o TS194 (334.3) o DDC43 o TS195 (396.8) o DDC44 o TS196 (399.4) o DDC45 o TS197 (577.4) o DDC46
[ EQ20 ]
C1 ENERGY= 208.0 kJ/mol ( -378.2402457 Hartree) Energy+ZPE= 201.8 kJ/mol ZPE= 0.0471966 CONNECTIONS: o TS189 (248.8) o EQ19 o TS198 (446.6) o EQ20 o TS199 (292.4) o EQ21 o TS200 (292.6) o EQ21 o TS201 (214.6) o EQ23 o TS202 (257.4) o EQ26 o TS203 (319.6) o EQ26 o TS204 (348.2) o EQ28 o TS205 (862.3) o EQ282 o TS206 (328.1) o DDC47 o UDC30 o o UDC31 o o UDC32 o
[ EQ21 ]
C1 ENERGY= 208.7 kJ/mol ( -378.2399855 Hartree) Energy+ZPE= 204.4 kJ/mol ZPE= 0.0479194 CONNECTIONS: o TS26 (359.3) o EQ2 o TS199 (292.4) o EQ20 o TS200 (292.6) o EQ20 o TS207 (215.4) o EQ24 o TS208 (368.1) o EQ24 o TS209 (257.6) o EQ25 o TS210 (437.8) o EQ26 o TS211 (244.6) o EQ27 o TS212 (941.1) o EQ256 o TS213 (881.0) o EQ288 o UDC33 o o UDC34 o o UDC35 o
[ EQ22 ]
Cs ENERGY= 209.7 kJ/mol ( -378.2396027 Hartree) Energy+ZPE= 202.7 kJ/mol ZPE= 0.0468818 CONNECTIONS: o TS190 (255.9) o EQ19 o TS214 (256.1) o EQ26 o TS215 (299.2) o EQ28 o TS216 (315.9) o EQ28 o TS217 (306.0) o EQ29 o TS218 (281.7) o EQ30 o TS219 (952.9) o EQ287 o TS220 (214.2) o DDC48 o TS221 (334.6) o DDC49 o TS222 (358.1) o DDC50
[ EQ23 ]
C1 ENERGY= 210.5 kJ/mol ( -378.2392975 Hartree) Energy+ZPE= 204.1 kJ/mol ZPE= 0.0471081 CONNECTIONS: o TS79 (301.2) o EQ5 o TS179 (250.6) o EQ16 o TS201 (214.6) o EQ20 o TS223 (254.5) o EQ30 o TS224 (761.9) o EQ195 o TS225 (939.0) o EQ253 o TS226 (325.4) o DDC51 o TS227 (374.7) o DDC52 o TS228 (405.9) o DDC53
[ EQ24 ]
C1 ENERGY= 213.0 kJ/mol ( -378.2383574 Hartree) Energy+ZPE= 208.5 kJ/mol ZPE= 0.0478339 CONNECTIONS: o TS57 (302.3) o EQ4 o TS129 (365.1) o EQ9 o TS183 (253.9) o EQ17 o TS207 (215.4) o EQ21 o TS208 (368.1) o EQ21 o TS229 (213.6) o EQ24 o TS230 (249.2) o EQ27 o TS231 (764.3) o EQ197 o TS232 (767.8) o EQ197 o TS233 (384.4) o DDC54 o UDC36 o o UDC37 o
[ EQ25 ]
Cs ENERGY= 214.9 kJ/mol ( -378.2376365 Hartree) Energy+ZPE= 209.9 kJ/mol ZPE= 0.0476323 CONNECTIONS: o TS35 (365.9) o EQ3 o TS184 (225.4) o EQ17 o TS209 (257.6) o EQ21 o TS234 (300.1) o EQ26 o TS235 (252.8) o EQ28 o TS236 (746.0) o EQ129 o TS237 (798.1) o EQ284 o TS238 (359.0) o DDC55 o UDC38 o o UDC39 o
[ EQ26 ]
C1 ENERGY= 220.0 kJ/mol ( -378.2357020 Hartree) Energy+ZPE= 212.6 kJ/mol ZPE= 0.0467204 CONNECTIONS: o TS180 (226.1) o EQ16 o TS202 (257.4) o EQ20 o TS203 (319.6) o EQ20 o TS210 (437.8) o EQ21 o TS214 (256.1) o EQ22 o TS234 (300.1) o EQ25 o TS239 (349.2) o EQ27 o TS240 (920.0) o EQ248 o TS241 (795.9) o EQ282 o TS242 (862.4) o EQ284 o TS243 (344.1) o DDC56 o TS244 (366.8) o DDC57 o UDC40 o
[ EQ27 ]
C1 ENERGY= 221.4 kJ/mol ( -378.2351408 Hartree) Energy+ZPE= 216.0 kJ/mol ZPE= 0.0474894 CONNECTIONS: o TS58 (449.7) o EQ4 o TS116 (372.0) o EQ8 o TS139 (456.1) o EQ10 o TS191 (293.0) o EQ19 o TS211 (244.6) o EQ21 o TS230 (249.2) o EQ24 o TS239 (349.2) o EQ26 o TS245 (228.2) o EQ27 o TS246 (238.6) o EQ27 o TS247 (384.5) o EQ27 o TS248 (264.1) o EQ28 o TS249 (270.4) o EQ28 o TS250 (328.9) o EQ28 o TS251 (297.5) o EQ30 o TS252 (926.6) o EQ273 o TS253 (980.5) o EQ418 o TS254 (367.0) o DDC58 o TS255 (369.8) o DDC59 o TS256 (391.8) o DDC60 o TS257 (575.1) o DDC61 o TS258 (1099.7) o DDC62
[ EQ28 ]
C1 ENERGY= 229.0 kJ/mol ( -378.2322586 Hartree) Energy+ZPE= 223.1 kJ/mol ZPE= 0.0473032 CONNECTIONS: o TS150 (380.8) o EQ11 o TS185 (273.3) o EQ17 o TS204 (348.2) o EQ20 o TS215 (299.2) o EQ22 o TS216 (315.9) o EQ22 o TS235 (252.8) o EQ25 o TS248 (264.1) o EQ27 o TS249 (270.4) o EQ27 o TS250 (328.9) o EQ27 o TS259 (231.7) o EQ28 o TS260 (235.3) o EQ29 o TS261 (564.8) o EQ37 o TS262 (923.6) o EQ264 o TS263 (351.3) o DDC63 o TS264 (357.0) o DDC64 o TS265 (475.3) o DDC65 o UDC41 o
[ EQ29 ]
C1 ENERGY= 232.1 kJ/mol ( -378.2310971 Hartree) Energy+ZPE= 225.8 kJ/mol ZPE= 0.0471647 CONNECTIONS: o TS186 (274.8) o EQ17 o TS217 (306.0) o EQ22 o TS260 (235.3) o EQ28 o TS266 (921.4) o EQ252 o TS267 (286.3) o DDC66 o UDC42 o o UDC43 o
[ EQ30 ]
C1 ENERGY= 236.7 kJ/mol ( -378.2293220 Hartree) Energy+ZPE= 229.0 kJ/mol ZPE= 0.0466169 CONNECTIONS: o TS192 (248.9) o EQ19 o TS218 (281.7) o EQ22 o TS223 (254.5) o EQ23 o TS251 (297.5) o EQ27 o TS268 (236.8) o EQ30 o TS269 (274.9) o DDC67 o TS270 (384.4) o DDC68 o UDC44 o
[ EQ31 ]
C2 ENERGY= 277.0 kJ/mol ( -378.2139900 Hartree) Energy+ZPE= 269.6 kJ/mol ZPE= 0.0467227 CONNECTIONS: o TS117 (484.6) o EQ8 o TS118 (487.4) o EQ8 o TS271 (283.1) o EQ31 o TS272 (335.9) o EQ31 o TS273 (408.6) o EQ31 o TS274 (416.4) o EQ31 o TS275 (528.3) o EQ31 o TS276 (634.8) o EQ31 o TS277 (673.0) o EQ31 o TS278 (702.1) o EQ31 o TS279 (702.3) o EQ31 o TS280 (1348.7) o EQ31 o TS281 (337.6) o EQ33 o TS282 (564.4) o EQ33 o TS283 (545.1) o EQ52 o TS284 (534.2) o EQ53 o TS285 (502.4) o EQ84 o TS286 (558.2) o EQ91 o TS287 (564.3) o EQ125 o TS288 (571.3) o EQ125 o TS289 (607.0) o EQ147 o TS290 (611.7) o EQ147 o TS291 (676.0) o EQ147 o TS292 (888.7) o EQ280 o TS293 (1070.4) o EQ399 o TS294 (976.2) o EQ412 o TS295 (1398.6) o EQ522 o TS296 (1406.7) o EQ562 o TS297 (1410.8) o EQ566 o TS298 (1453.1) o EQ575 o TS299 (464.5) o DDC69 o TS300 (549.8) o DDC70 o TS301 (871.3) o DDC71 o TS302 (1130.8) o DDC72 o TS303 (1675.6) o DDC73
[ EQ32 ]
C1 ENERGY= 283.0 kJ/mol ( -378.2116882 Hartree) Energy+ZPE= 283.5 kJ/mol ZPE= 0.0497360 CONNECTIONS: o TS304 (293.5) o EQ32 o TS305 (751.9) o EQ66 o TS306 (489.5) o EQ83 o TS307 (585.9) o EQ145 o TS308 (612.8) o EQ153 o TS309 (438.3) o DDC74 o TS310 (463.1) o DDC75 o TS311 (478.0) o DDC76 o TS312 (568.9) o DDC77 o TS313 (594.1) o DDC78 o TS314 (686.2) o DDC79 o UDC45 o
[ EQ33 ]
C1 ENERGY= 286.7 kJ/mol ( -378.2102713 Hartree) Energy+ZPE= 278.4 kJ/mol ZPE= 0.0463930 CONNECTIONS: o TS130 (713.8) o EQ9 o TS281 (337.6) o EQ31 o TS282 (564.4) o EQ31 o TS315 (289.0) o EQ33 o TS316 (320.4) o EQ33 o TS317 (443.0) o EQ33 o TS318 (542.6) o EQ33 o TS319 (552.6) o EQ33 o TS320 (337.2) o EQ34 o TS321 (343.6) o EQ34 o TS322 (581.5) o EQ34 o TS323 (466.6) o EQ46 o TS324 (528.3) o EQ52 o TS325 (592.8) o EQ54 o TS326 (583.3) o EQ55 o TS327 (635.2) o EQ71 o TS328 (475.7) o EQ74 o TS329 (619.6) o EQ92 o TS330 (525.5) o EQ108 o TS331 (549.9) o EQ121 o TS332 (572.8) o EQ135 o TS333 (688.9) o EQ191 o TS334 (987.0) o EQ351 o TS335 (961.5) o EQ413 o TS336 (961.7) o EQ413 o TS337 (1286.0) o EQ525 o TS338 (1302.5) o EQ526 o TS339 (463.8) o DDC80 o TS340 (548.9) o DDC81 o TS341 (549.3) o DDC82 o TS342 (560.9) o DDC83 o TS343 (726.4) o DDC84 o TS344 (1017.5) o DDC85 o UDC46 o o UDC47 o
[ EQ34 ]
C2 ENERGY= 288.4 kJ/mol ( -378.2096175 Hartree) Energy+ZPE= 279.5 kJ/mol ZPE= 0.0461469 CONNECTIONS: o TS320 (337.2) o EQ33 o TS321 (343.6) o EQ33 o TS322 (581.5) o EQ33 o TS345 (289.9) o EQ34 o TS346 (574.3) o EQ52 o TS347 (639.9) o EQ79 o TS348 (972.7) o EQ413 o TS349 (598.6) o DDC86 o UDC48 o
[ EQ35 ]
C2v ENERGY= 295.7 kJ/mol ( -378.2068731 Hartree) Energy+ZPE= 288.7 kJ/mol ZPE= 0.0468921 CONNECTIONS: o TS350 (309.5) o EQ36 o TS351 (334.1) o DDC87 o TS352 (389.0) o DDC88
[ EQ36 ]
C1 ENERGY= 297.9 kJ/mol ( -378.2060287 Hartree) Energy+ZPE= 290.1 kJ/mol ZPE= 0.0465651 CONNECTIONS: o TS350 (309.5) o EQ35 o TS353 (297.9) o EQ36 o TS354 (314.8) o EQ37 o TS355 (916.8) o EQ136 o TS356 (340.7) o DDC89 o TS357 (377.9) o DDC90 o TS358 (399.5) o DDC91 o TS359 (439.6) o DDC92 o TS360 (486.9) o DDC93 o TS361 (967.2) o DDC94
[ EQ37 ]
C2 ENERGY= 312.2 kJ/mol ( -378.2005675 Hartree) Energy+ZPE= 305.3 kJ/mol ZPE= 0.0469074 CONNECTIONS: o TS261 (564.8) o EQ28 o TS354 (314.8) o EQ36
[ EQ38 ]
Cs ENERGY= 341.7 kJ/mol ( -378.1893180 Hartree) Energy+ZPE= 333.0 kJ/mol ZPE= 0.0462468 CONNECTIONS: o TS36 (554.5) o EQ3 o TS362 (356.9) o EQ39 o TS363 (355.8) o EQ40 o TS364 (750.5) o EQ40 o TS365 (1061.4) o EQ48 o TS366 (404.1) o EQ50 o TS367 (570.2) o EQ58 o TS368 (1059.1) o EQ62 o TS369 (797.1) o EQ82 o TS370 (543.2) o EQ109 o TS371 (637.9) o EQ113 o TS372 (670.6) o EQ156 o TS373 (1007.3) o EQ168 o TS374 (689.2) o EQ184 o TS375 (859.4) o EQ301 o TS376 (982.4) o EQ370 o TS377 (979.9) o EQ375 o TS378 (1112.8) o EQ382 o TS379 (1125.3) o EQ420 o TS380 (1066.6) o EQ470 o TS381 (1082.2) o EQ473 o TS382 (564.1) o DDC95 o TS383 (577.8) o DDC96 o TS384 (795.5) o DDC97 o TS385 (850.1) o DDC98 o TS386 (986.9) o DDC99 o UDC49 o
[ EQ39 ]
Cs ENERGY= 343.2 kJ/mol ( -378.1887687 Hartree) Energy+ZPE= 334.6 kJ/mol ZPE= 0.0462637 CONNECTIONS: o TS362 (356.9) o EQ38 o TS387 (360.2) o EQ42 o TS388 (536.6) o EQ42 o TS389 (406.5) o EQ45 o TS390 (568.3) o EQ57 o TS391 (560.9) o EQ77 o TS392 (529.7) o EQ82 o TS393 (632.9) o EQ99 o TS394 (807.5) o EQ301 o TS395 (1046.5) o EQ372 o TS396 (1048.8) o EQ375 o TS397 (1067.5) o EQ405 o TS398 (993.0) o EQ423 o TS399 (1306.4) o EQ505 o TS400 (1160.8) o DDC100 o UDC50 o
[ EQ40 ]
Cs ENERGY= 353.7 kJ/mol ( -378.1847740 Hartree) Energy+ZPE= 343.7 kJ/mol ZPE= 0.0457431 CONNECTIONS: o TS363 (355.8) o EQ38 o TS364 (750.5) o EQ38 o TS401 (983.4) o EQ42 o TS402 (403.5) o EQ43 o TS403 (1066.0) o EQ45 o TS404 (1292.0) o EQ156 o TS405 (689.5) o EQ192 o TS406 (969.1) o EQ423 o TS407 (1066.1) o EQ471 o TS408 (1118.8) o EQ500 o TS409 (578.5) o DDC101 o TS410 (582.8) o DDC102 o TS411 (587.7) o DDC103 o UDC51 o o UDC52 o
[ EQ41 ]
C1 ENERGY= 355.5 kJ/mol ( -378.1840844 Hartree) Energy+ZPE= 352.0 kJ/mol ZPE= 0.0482159 CONNECTIONS: o TS412 (567.2) o EQ41 o TS413 (609.0) o EQ41 o TS414 (531.9) o EQ43 o TS415 (564.2) o EQ43 o TS416 (375.2) o EQ44 o TS417 (378.1) o EQ44 o TS418 (718.8) o EQ51 o TS419 (534.4) o EQ56 o TS420 (599.3) o EQ60 o TS421 (571.6) o EQ90 o TS422 (624.4) o EQ90 o TS423 (582.0) o EQ104 o TS424 (608.9) o EQ132 o TS425 (666.6) o EQ133 o TS426 (668.7) o EQ133 o TS427 (468.2) o DDC104 o TS428 (476.2) o DDC105 o TS429 (530.0) o DDC106 o TS430 (532.1) o DDC107 o TS431 (542.2) o DDC108 o TS432 (680.1) o DDC109 o TS433 (708.2) o DDC110 o TS434 (819.4) o DDC111 o UDC53 o o UDC54 o
[ EQ42 ]
Cs ENERGY= 359.3 kJ/mol ( -378.1826277 Hartree) Energy+ZPE= 349.0 kJ/mol ZPE= 0.0456053 CONNECTIONS: o TS37 (555.9) o EQ3 o TS387 (360.2) o EQ39 o TS388 (536.6) o EQ39 o TS401 (983.4) o EQ40 o TS435 (416.7) o EQ48 o TS436 (557.2) o EQ76 o TS437 (1126.6) o EQ483 o TS438 (1200.4) o EQ499 o TS439 (1126.7) o DDC112 o UDC55 o o UDC56 o
[ EQ43 ]
C1 ENERGY= 360.7 kJ/mol ( -378.1820982 Hartree) Energy+ZPE= 351.7 kJ/mol ZPE= 0.0461331 CONNECTIONS: o TS92 (653.4) o EQ6 o TS119 (597.6) o EQ8 o TS120 (598.4) o EQ8 o TS402 (403.5) o EQ40 o TS414 (531.9) o EQ41 o TS415 (564.2) o EQ41 o TS440 (368.8) o EQ43 o TS441 (617.4) o EQ43 o TS442 (368.4) o EQ45 o TS443 (373.3) o EQ50 o TS444 (1058.0) o EQ64 o TS445 (820.4) o EQ103 o TS446 (559.3) o EQ104 o TS447 (648.8) o EQ118 o TS448 (603.7) o EQ150 o TS449 (658.9) o EQ162 o TS450 (673.9) o EQ162 o TS451 (674.9) o EQ166 o TS452 (921.1) o EQ184 o TS453 (918.1) o EQ194 o TS454 (811.3) o EQ201 o TS455 (690.7) o EQ217 o TS456 (1022.9) o EQ316 o TS457 (914.3) o EQ384 o TS458 (1020.9) o EQ445 o TS459 (1086.1) o EQ447 o TS460 (1328.1) o EQ454 o TS461 (1087.5) o EQ459 o TS462 (1268.5) o EQ466 o TS463 (541.7) o DDC113 o TS464 (547.2) o DDC114 o TS465 (558.0) o DDC115 o TS466 (579.1) o DDC116 o TS467 (579.7) o DDC117 o TS468 (591.7) o DDC118 o TS469 (605.4) o DDC119 o TS470 (657.5) o DDC120 o TS471 (704.4) o DDC121 o TS472 (920.0) o DDC122 o TS473 (921.7) o DDC123 o TS474 (929.9) o DDC124 o TS475 (1142.5) o DDC125
[ EQ44 ]
C1 ENERGY= 364.4 kJ/mol ( -378.1806764 Hartree) Energy+ZPE= 360.3 kJ/mol ZPE= 0.0479702 CONNECTIONS: o TS416 (375.2) o EQ41 o TS417 (378.1) o EQ41 o TS476 (601.8) o EQ44 o TS477 (632.7) o EQ44 o TS478 (649.3) o EQ64 o TS479 (607.4) o EQ75 o TS480 (626.7) o EQ99 o TS481 (611.4) o EQ107 o TS482 (623.1) o EQ107 o TS483 (613.7) o EQ134 o TS484 (671.1) o EQ151 o TS485 (635.9) o EQ162 o TS486 (764.6) o EQ183 o TS487 (823.8) o EQ301 o TS488 (1090.6) o EQ301 o TS489 (1009.3) o EQ318 o TS490 (1054.7) o EQ447 o TS491 (1046.0) o EQ459 o TS492 (548.2) o DDC126 o TS493 (571.5) o DDC127 o TS494 (702.3) o DDC128 o TS495 (813.5) o DDC129 o TS496 (833.1) o DDC130 o TS497 (945.3) o DDC131 o UDC57 o o UDC58 o
[ EQ45 ]
C1 ENERGY= 368.3 kJ/mol ( -378.1792007 Hartree) Energy+ZPE= 357.7 kJ/mol ZPE= 0.0455064 CONNECTIONS: o TS389 (406.5) o EQ39 o TS403 (1066.0) o EQ40 o TS442 (368.4) o EQ43 o TS498 (595.6) o EQ45 o TS499 (616.5) o EQ45 o TS500 (371.7) o EQ48 o TS501 (371.9) o EQ48 o TS502 (596.8) o EQ50 o TS503 (597.7) o EQ50 o TS504 (1062.9) o EQ62 o TS505 (584.2) o EQ93 o TS506 (588.1) o EQ95 o TS507 (708.8) o EQ99 o TS508 (822.5) o EQ99 o TS509 (644.0) o EQ168 o TS510 (667.3) o EQ179 o TS511 (1041.1) o EQ447 o TS512 (1068.7) o EQ451 o TS513 (1070.5) o EQ454 o TS514 (1108.7) o EQ486 o TS515 (628.1) o DDC132 o TS516 (631.1) o DDC133 o TS517 (646.4) o DDC134 o TS518 (659.3) o DDC135
[ EQ46 ]
C1 ENERGY= 369.2 kJ/mol ( -378.1788493 Hartree) Energy+ZPE= 363.5 kJ/mol ZPE= 0.0473719 CONNECTIONS: o TS323 (466.6) o EQ33 o TS519 (561.5) o EQ46 o TS520 (389.0) o EQ53 o TS521 (416.0) o EQ54 o TS522 (571.6) o EQ84 o TS523 (537.3) o EQ87 o TS524 (548.1) o EQ94 o TS525 (570.5) o EQ110 o TS526 (729.5) o EQ140 o TS527 (1063.0) o EQ477 o TS528 (1105.3) o EQ477 o TS529 (1123.3) o EQ490 o TS530 (558.1) o DDC136 o TS531 (812.1) o DDC137 o UDC59 o
[ EQ47 ]
Cs ENERGY= 370.3 kJ/mol ( -378.1784526 Hartree) Energy+ZPE= 365.2 kJ/mol ZPE= 0.0475901 CONNECTIONS: o TS532 (421.1) o EQ49 o TS533 (377.9) o EQ51 o TS534 (525.5) o EQ51 o TS535 (860.6) o EQ60 o TS536 (554.1) o EQ67 o TS537 (559.4) o EQ75 o TS538 (720.8) o EQ206 o TS539 (722.2) o EQ215 o TS540 (714.2) o EQ258 o TS541 (958.9) o EQ389 o TS542 (1057.6) o EQ468 o TS543 (1091.9) o EQ468 o TS544 (1083.1) o EQ502 o TS545 (629.8) o DDC138 o TS546 (643.6) o DDC139 o UDC60 o o UDC61 o o UDC62 o
[ EQ48 ]
C1 ENERGY= 371.0 kJ/mol ( -378.1781855 Hartree) Energy+ZPE= 360.4 kJ/mol ZPE= 0.0455004 CONNECTIONS: o TS365 (1061.4) o EQ38 o TS435 (416.7) o EQ42 o TS500 (371.7) o EQ45 o TS501 (371.9) o EQ45 o TS547 (631.9) o EQ48 o TS548 (374.0) o EQ50 o TS549 (726.4) o EQ134 o TS550 (670.1) o EQ153 o TS551 (640.8) o EQ168 o TS552 (747.1) o EQ231 o TS553 (700.3) o EQ237 o TS554 (810.6) o EQ301 o TS555 (1073.6) o EQ451 o TS556 (1055.7) o EQ459 o TS557 (1108.8) o EQ486 o TS558 (535.0) o DDC140 o TS559 (552.7) o DDC141 o TS560 (558.9) o DDC142 o TS561 (598.2) o DDC143 o TS562 (630.3) o DDC144 o TS563 (634.9) o DDC145 o TS564 (639.0) o DDC146 o UDC63 o
[ EQ49 ]
C1 ENERGY= 371.9 kJ/mol ( -378.1778313 Hartree) Energy+ZPE= 366.6 kJ/mol ZPE= 0.0475404 CONNECTIONS: o TS532 (421.1) o EQ47 o TS565 (372.2) o EQ49 o TS566 (405.7) o EQ49 o TS567 (428.6) o EQ51 o TS568 (537.5) o EQ60 o TS569 (574.3) o EQ60 o TS570 (563.3) o EQ70 o TS571 (585.6) o EQ88 o TS572 (598.3) o EQ90 o TS573 (683.2) o EQ123 o TS574 (730.3) o EQ127 o TS575 (831.7) o EQ140 o TS576 (614.8) o EQ159 o TS577 (866.2) o EQ179 o TS578 (697.3) o EQ208 o TS579 (701.8) o EQ230 o TS580 (743.9) o EQ257 o TS581 (724.6) o EQ268 o TS582 (1082.3) o EQ329 o TS583 (868.5) o EQ343 o TS584 (916.5) o EQ375 o TS585 (959.0) o EQ388 o TS586 (1068.7) o EQ458 o TS587 (1084.1) o EQ499 o TS588 (1087.9) o EQ499 o TS589 (522.2) o DDC147 o TS590 (524.1) o DDC148 o TS591 (629.9) o DDC149 o TS592 (693.5) o DDC150 o TS593 (733.6) o DDC151 o TS594 (742.0) o DDC152 o TS595 (983.8) o DDC153 o TS596 (1013.6) o DDC154 o TS3898 (1043.3) o xx o UDC64 o o UDC65 o
[ EQ50 ]
C1 ENERGY= 372.6 kJ/mol ( -378.1775639 Hartree) Energy+ZPE= 361.6 kJ/mol ZPE= 0.0453460 CONNECTIONS: o TS366 (404.1) o EQ38 o TS443 (373.3) o EQ43 o TS502 (596.8) o EQ45 o TS503 (597.7) o EQ45 o TS548 (374.0) o EQ48 o TS597 (375.1) o EQ50 o TS598 (618.4) o EQ50 o TS599 (563.1) o EQ60 o TS600 (722.0) o EQ113 o TS601 (637.9) o EQ150 o TS602 (1195.1) o EQ179 o TS603 (668.4) o EQ182 o TS604 (770.5) o EQ271 o TS605 (1243.0) o EQ512 o TS606 (592.4) o DDC155 o TS607 (597.2) o DDC156 o TS608 (601.3) o DDC157 o TS609 (624.5) o DDC158 o TS610 (861.3) o DDC159
[ EQ51 ]
Cs ENERGY= 374.1 kJ/mol ( -378.1770020 Hartree) Energy+ZPE= 368.8 kJ/mol ZPE= 0.0475296 CONNECTIONS: o TS418 (718.8) o EQ41 o TS533 (377.9) o EQ47 o TS534 (525.5) o EQ47 o TS567 (428.6) o EQ49 o TS611 (556.5) o EQ68 o TS612 (563.2) o EQ75 o TS613 (600.1) o EQ99 o TS614 (726.4) o EQ124 o TS615 (1056.5) o EQ464 o TS616 (1100.6) o EQ464 o TS617 (1054.3) o EQ466 o TS618 (1098.4) o EQ466 o TS619 (1058.1) o EQ474 o TS620 (1077.4) o EQ485 o TS621 (532.7) o DDC160 o TS622 (743.8) o DDC161 o TS623 (765.9) o DDC162 o UDC66 o o UDC67 o o UDC68 o
[ EQ52 ]
Cs ENERGY= 375.3 kJ/mol ( -378.1765238 Hartree) Energy+ZPE= 369.0 kJ/mol ZPE= 0.0471500 CONNECTIONS: o TS27 (566.3) o EQ2 o TS283 (545.1) o EQ31 o TS324 (528.3) o EQ33 o TS346 (574.3) o EQ34 o TS624 (402.6) o EQ53 o TS625 (393.2) o EQ54 o TS626 (551.4) o EQ74 o TS627 (538.9) o EQ92 o TS628 (724.6) o EQ137 o TS629 (989.1) o EQ413 o TS630 (1068.1) o EQ477 o TS631 (1069.3) o EQ484 o TS632 (517.2) o DDC163 o TS633 (545.1) o DDC164 o TS634 (593.9) o DDC165 o TS635 (686.6) o DDC166 o TS636 (759.7) o DDC167 o UDC69 o o UDC70 o o UDC71 o
[ EQ53 ]
Cs ENERGY= 384.2 kJ/mol ( -378.1731467 Hartree) Energy+ZPE= 377.9 kJ/mol ZPE= 0.0471536 CONNECTIONS: o TS284 (534.2) o EQ31 o TS520 (389.0) o EQ46 o TS624 (402.6) o EQ52 o UDC72 o o UDC73 o o UDC74 o
[ EQ54 ]
Cs ENERGY= 387.2 kJ/mol ( -378.1720019 Hartree) Energy+ZPE= 380.4 kJ/mol ZPE= 0.0469703 CONNECTIONS: o TS131 (590.0) o EQ9 o TS325 (592.8) o EQ33 o TS521 (416.0) o EQ46 o TS625 (393.2) o EQ52 o TS637 (550.9) o EQ96 o TS638 (591.5) o EQ97 o TS639 (720.2) o EQ127 o TS640 (990.4) o EQ412 o UDC75 o o UDC76 o
[ EQ55 ]
C1 ENERGY= 401.2 kJ/mol ( -378.1666569 Hartree) Energy+ZPE= 388.7 kJ/mol ZPE= 0.0447891 CONNECTIONS: o TS38 (445.0) o EQ3 o TS326 (583.3) o EQ33 o TS641 (422.9) o EQ55 o TS642 (753.9) o EQ55 o TS643 (886.2) o EQ70 o TS644 (558.7) o EQ79 o TS645 (563.3) o EQ79 o TS646 (833.0) o EQ244 o TS647 (765.7) o EQ288 o TS648 (743.1) o EQ290 o TS649 (432.0) o DDC168 o TS650 (443.5) o DDC169 o TS651 (453.2) o DDC170 o TS652 (737.0) o DDC171 o TS653 (782.6) o DDC172
[ EQ56 ]
Cs ENERGY= 402.9 kJ/mol ( -378.1660264 Hartree) Energy+ZPE= 394.8 kJ/mol ZPE= 0.0464707 CONNECTIONS: o TS15 (566.1) o EQ1 o TS419 (534.4) o EQ41 o TS654 (434.3) o EQ57 o TS655 (446.6) o EQ58 o TS656 (445.6) o EQ65 o TS657 (445.8) o EQ65 o TS658 (589.6) o EQ82 o TS659 (512.7) o EQ90 o TS660 (676.3) o EQ104 o TS661 (670.8) o EQ118 o TS662 (783.8) o EQ181 o TS663 (1026.9) o EQ447 o TS664 (1134.4) o EQ495 o TS665 (570.0) o DDC173 o TS666 (581.2) o DDC174 o TS667 (655.0) o DDC175 o TS668 (671.0) o DDC176 o TS669 (687.4) o DDC177 o TS670 (838.0) o DDC178 o UDC77 o
[ EQ57 ]
Cs ENERGY= 410.1 kJ/mol ( -378.1632775 Hartree) Energy+ZPE= 400.9 kJ/mol ZPE= 0.0460563 CONNECTIONS: o TS121 (566.0) o EQ8 o TS390 (568.3) o EQ39 o TS654 (434.3) o EQ56 o TS671 (425.6) o EQ58 o TS672 (530.2) o EQ99 o TS673 (889.1) o EQ308 o TS674 (1297.1) o EQ308 o TS675 (1042.1) o EQ330 o TS676 (1135.0) o EQ483 o TS677 (708.9) o DDC179 o UDC78 o o UDC79 o
[ EQ58 ]
Cs ENERGY= 418.5 kJ/mol ( -378.1601020 Hartree) Energy+ZPE= 408.8 kJ/mol ZPE= 0.0458418 CONNECTIONS: o TS151 (562.0) o EQ11 o TS367 (570.2) o EQ38 o TS655 (446.6) o EQ56 o TS671 (425.6) o EQ57 o TS678 (903.1) o EQ67 o TS679 (908.4) o EQ70 o TS680 (556.6) o EQ99 o TS681 (789.5) o EQ175 o TS682 (838.6) o EQ200 o TS683 (1143.2) o EQ363 o TS684 (1014.0) o EQ391 o TS685 (1141.8) o EQ483 o TS686 (1337.7) o EQ568 o TS687 (564.0) o DDC180 o TS688 (744.2) o DDC181 o TS689 (786.0) o DDC182 o UDC80 o o UDC81 o
[ EQ59 ]
C1 ENERGY= 433.4 kJ/mol ( -378.1544218 Hartree) Energy+ZPE= 411.3 kJ/mol ZPE= 0.0411290 CONNECTIONS: o TS690 (435.2) o DDC183 o TS691 (446.7) o DDC184 o TS692 (456.1) o DDC185
[ EQ60 ]
Cs ENERGY= 437.2 kJ/mol ( -378.1529797 Hartree) Energy+ZPE= 429.8 kJ/mol ZPE= 0.0467158 CONNECTIONS: o TS420 (599.3) o EQ41 o TS535 (860.6) o EQ47 o TS568 (537.5) o EQ49 o TS569 (574.3) o EQ49 o TS599 (563.1) o EQ50 o TS693 (475.6) o EQ62 o TS694 (469.3) o EQ64 o TS695 (611.7) o EQ70 o TS696 (513.1) o EQ75 o TS697 (1010.9) o EQ75 o TS698 (512.2) o EQ98 o TS699 (572.2) o EQ120 o TS700 (762.1) o EQ182 o TS701 (874.9) o EQ307 o TS702 (809.7) o EQ316 o TS703 (813.9) o EQ316 o TS704 (973.1) o EQ330 o TS705 (936.1) o EQ363 o TS706 (882.7) o EQ367 o TS707 (1020.4) o EQ389 o TS708 (1308.5) o EQ394 o TS709 (490.8) o DDC186 o TS710 (603.0) o DDC187 o TS711 (858.8) o DDC188 o TS712 (909.8) o DDC189
[ EQ61 ]
C1 ENERGY= 439.3 kJ/mol ( -378.1521568 Hartree) Energy+ZPE= 430.4 kJ/mol ZPE= 0.0461476 CONNECTIONS: o TS713 (490.4) o EQ61 o TS714 (442.4) o EQ63 o TS715 (471.5) o EQ63 o TS716 (472.9) o EQ64 o TS717 (484.4) o EQ64 o TS718 (705.4) o EQ225 o TS719 (710.4) o EQ231 o TS720 (1029.5) o EQ445 o TS721 (544.6) o DDC190 o TS722 (554.5) o DDC191 o UDC82 o
[ EQ62 ]
C1 ENERGY= 441.2 kJ/mol ( -378.1514526 Hartree) Energy+ZPE= 432.8 kJ/mol ZPE= 0.0463642 CONNECTIONS: o TS368 (1059.1) o EQ38 o TS504 (1062.9) o EQ45 o TS693 (475.6) o EQ60 o TS723 (496.7) o EQ62 o TS724 (470.5) o EQ63 o TS725 (487.1) o EQ63 o TS726 (471.6) o EQ64 o TS727 (706.2) o EQ217 o TS728 (762.6) o EQ225 o TS729 (1079.2) o EQ364 o TS730 (1067.3) o EQ447 o TS731 (1054.3) o EQ470 o TS732 (1054.2) o EQ471 o TS733 (1057.9) o EQ478 o TS734 (1063.0) o EQ479 o TS735 (503.9) o DDC192 o TS736 (524.8) o DDC193 o TS737 (631.4) o DDC194 o TS738 (777.7) o DDC195 o UDC83 o o UDC84 o
[ EQ63 ]
C1 ENERGY= 441.2 kJ/mol ( -378.1514428 Hartree) Energy+ZPE= 432.1 kJ/mol ZPE= 0.0460810 CONNECTIONS: o TS714 (442.4) o EQ61 o TS715 (471.5) o EQ61 o TS724 (470.5) o EQ62 o TS725 (487.1) o EQ62 o TS739 (642.1) o EQ111 o TS740 (651.7) o EQ114 o TS741 (710.1) o EQ230 o TS742 (708.1) o EQ231 o TS743 (709.7) o EQ239 o TS744 (482.2) o DDC196 o TS745 (547.0) o DDC197 o TS746 (652.2) o DDC198 o TS747 (675.6) o DDC199 o UDC85 o
[ EQ64 ]
C1 ENERGY= 444.6 kJ/mol ( -378.1501425 Hartree) Energy+ZPE= 436.2 kJ/mol ZPE= 0.0463325 CONNECTIONS: o TS444 (1058.0) o EQ43 o TS478 (649.3) o EQ44 o TS694 (469.3) o EQ60 o TS716 (472.9) o EQ61 o TS717 (484.4) o EQ61 o TS726 (471.6) o EQ62 o TS748 (711.3) o EQ237 o TS749 (777.3) o EQ239 o TS750 (938.6) o EQ357 o TS751 (1075.3) o EQ459 o TS752 (1058.9) o EQ471 o TS753 (541.9) o DDC200 o TS754 (1086.6) o DDC201 o UDC86 o
[ EQ65 ]
C1 ENERGY= 445.5 kJ/mol ( -378.1498047 Hartree) Energy+ZPE= 433.7 kJ/mol ZPE= 0.0450656 CONNECTIONS: o TS656 (445.6) o EQ56 o TS657 (445.8) o EQ56 o TS755 (569.4) o EQ90 o TS756 (627.2) o EQ109 o TS757 (1141.7) o EQ357 o TS758 (1346.4) o EQ571
[ EQ66 ]
C2v ENERGY= 450.5 kJ/mol ( -378.1478988 Hartree) Energy+ZPE= 447.5 kJ/mol ZPE= 0.0484170 CONNECTIONS: o TS305 (751.9) o EQ32 o TS759 (691.3) o EQ66 o TS760 (582.2) o EQ83 o TS761 (606.1) o EQ143 o TS762 (624.4) o DDC202 o TS763 (859.4) o DDC203 o TS764 (1154.2) o DDC204 o UDC87 o
[ EQ67 ]
Cs ENERGY= 457.9 kJ/mol ( -378.1450764 Hartree) Energy+ZPE= 450.8 kJ/mol ZPE= 0.0468615 CONNECTIONS: o TS536 (554.1) o EQ47 o TS678 (903.1) o EQ58 o TS765 (490.9) o EQ68 o TS766 (610.9) o EQ68 o TS767 (508.0) o EQ70 o TS768 (604.6) o EQ75 o TS769 (626.7) o EQ101 o TS770 (756.8) o EQ263 o TS771 (858.9) o EQ322 o TS772 (1205.5) o EQ468 o TS773 (1083.7) o EQ504 o TS774 (1144.7) o EQ509 o TS775 (758.5) o DDC205 o TS776 (890.8) o DDC206 o UDC88 o o UDC89 o o UDC90 o o UDC91 o o UDC92 o
[ EQ68 ]
Cs ENERGY= 460.6 kJ/mol ( -378.1440432 Hartree) Energy+ZPE= 453.5 kJ/mol ZPE= 0.0468398 CONNECTIONS: o TS611 (556.5) o EQ51 o TS765 (490.9) o EQ67 o TS766 (610.9) o EQ67 o TS777 (608.4) o EQ78 o TS778 (515.6) o EQ88 o TS779 (765.8) o EQ248 o TS780 (1159.4) o EQ392 o TS781 (890.7) o DDC207 o TS782 (1140.6) o DDC208 o UDC93 o o UDC94 o o UDC95 o o UDC96 o
[ EQ69 ]
Cs ENERGY= 468.4 kJ/mol ( -378.1410633 Hartree) Energy+ZPE= 454.8 kJ/mol ZPE= 0.0443527 CONNECTIONS: o TS39 (731.6) o EQ3 o TS132 (574.6) o EQ9 o TS133 (577.2) o EQ9 o TS783 (789.8) o EQ69 o TS784 (494.5) o EQ76 o TS785 (478.1) o EQ77 o TS786 (602.7) o EQ93 o TS787 (606.7) o EQ93 o TS788 (800.4) o EQ93 o TS789 (776.9) o EQ297 o TS790 (798.2) o EQ297 o TS791 (778.6) o EQ304 o TS792 (813.6) o EQ304 o TS793 (513.7) o DDC209 o TS794 (590.0) o DDC210 o TS795 (593.3) o DDC211 o TS796 (964.9) o DDC212 o UDC97 o o UDC98 o o UDC99 o o UDC100 o
[ EQ70 ]
Cs ENERGY= 471.7 kJ/mol ( -378.1398219 Hartree) Energy+ZPE= 464.2 kJ/mol ZPE= 0.0466803 CONNECTIONS: o TS570 (563.3) o EQ49 o TS643 (886.2) o EQ55 o TS679 (908.4) o EQ58 o TS695 (611.7) o EQ60 o TS767 (508.0) o EQ67 o TS797 (511.7) o EQ88 o TS798 (647.0) o EQ114 o TS799 (749.9) o EQ225 o TS800 (768.6) o EQ230 o TS801 (762.1) o EQ244 o TS802 (751.9) o EQ251 o TS803 (732.1) o EQ274 o TS804 (1100.6) o EQ438 o TS805 (1024.3) o EQ445 o TS806 (1030.0) o EQ449 o TS807 (1096.1) o EQ498 o TS808 (1088.4) o EQ504 o TS809 (732.4) o DDC213 o TS810 (875.7) o DDC214 o TS811 (1081.0) o DDC215 o TS812 (1123.1) o DDC216 o UDC101 o o UDC102 o o UDC103 o
[ EQ71 ]
C1 ENERGY= 473.0 kJ/mol ( -378.1393231 Hartree) Energy+ZPE= 463.3 kJ/mol ZPE= 0.0458531 CONNECTIONS: o TS327 (635.2) o EQ33 o TS813 (475.1) o EQ71 o TS814 (516.5) o EQ71 o TS815 (541.3) o EQ72 o TS816 (544.4) o EQ72 o TS817 (534.3) o EQ79 o TS818 (537.4) o EQ79 o TS819 (758.6) o EQ140 o TS820 (789.8) o EQ315 o TS821 (489.9) o DDC217 o TS822 (489.9) o DDC218 o TS823 (562.4) o DDC219 o TS824 (569.6) o DDC220 o TS825 (855.3) o DDC221 o UDC104 o
[ EQ72 ]
C1 ENERGY= 473.3 kJ/mol ( -378.1392166 Hartree) Energy+ZPE= 461.8 kJ/mol ZPE= 0.0451483 CONNECTIONS: o TS815 (541.3) o EQ71 o TS816 (544.4) o EQ71 o TS826 (475.0) o EQ72 o TS827 (515.3) o EQ72 o TS828 (533.5) o EQ80 o TS829 (536.1) o EQ80 o TS830 (537.2) o EQ80 o TS831 (698.9) o EQ199 o TS832 (815.1) o EQ248 o TS833 (883.7) o EQ367 o TS834 (1037.7) o EQ408 o TS835 (495.5) o DDC222 o TS836 (538.8) o DDC223 o TS837 (557.2) o DDC224 o TS838 (603.3) o DDC225 o TS839 (829.1) o DDC226
[ EQ73 ]
C1 ENERGY= 473.4 kJ/mol ( -378.1391901 Hartree) Energy+ZPE= 458.7 kJ/mol ZPE= 0.0439473 CONNECTIONS: o TS59 (497.6) o EQ4 o TS840 (500.9) o EQ73 o TS841 (501.0) o EQ73 o TS842 (509.0) o EQ73 o TS843 (518.4) o EQ73 o TS844 (628.6) o EQ73 o TS845 (616.0) o EQ86 o TS846 (523.8) o EQ100 o TS847 (776.4) o EQ123 o TS848 (991.7) o EQ129 o TS849 (748.5) o EQ130 o TS850 (751.5) o EQ131 o TS851 (766.9) o EQ134 o TS852 (686.5) o EQ185 o TS853 (741.3) o EQ195 o TS854 (685.2) o EQ206 o TS855 (696.0) o EQ215 o TS856 (692.1) o EQ220 o TS857 (695.1) o EQ241 o TS858 (692.1) o EQ242 o TS859 (703.2) o EQ260 o TS860 (717.5) o EQ263 o TS861 (719.1) o EQ263 o TS862 (853.0) o EQ263 o TS863 (723.6) o EQ281 o TS864 (847.5) o EQ313 o TS865 (1111.8) o EQ489 o TS866 (501.4) o DDC227 o TS867 (502.6) o DDC228 o TS868 (521.3) o DDC229 o TS869 (724.6) o DDC230 o TS870 (895.1) o DDC231 o TS871 (917.8) o DDC232 o TS872 (1022.5) o DDC233 o UDC105 o
[ EQ74 ]
Cs ENERGY= 474.2 kJ/mol ( -378.1388678 Hartree) Energy+ZPE= 463.4 kJ/mol ZPE= 0.0454151 CONNECTIONS: o TS328 (475.7) o EQ33 o TS626 (551.4) o EQ52 o TS873 (611.6) o EQ92 o TS874 (518.0) o EQ97 o TS875 (846.1) o EQ347 o TS876 (483.3) o DDC234
[ EQ75 ]
Cs ENERGY= 474.4 kJ/mol ( -378.1388073 Hartree) Energy+ZPE= 467.8 kJ/mol ZPE= 0.0470294 CONNECTIONS: o TS479 (607.4) o EQ44 o TS537 (559.4) o EQ47 o TS612 (563.2) o EQ51 o TS696 (513.1) o EQ60 o TS697 (1010.9) o EQ60 o TS768 (604.6) o EQ67 o TS877 (487.0) o EQ78 o TS878 (624.6) o EQ78 o TS879 (570.3) o EQ119 o TS880 (870.8) o EQ147 o TS881 (766.9) o EQ179 o TS882 (755.5) o EQ260 o TS883 (884.8) o EQ313 o TS884 (887.7) o EQ313 o TS885 (931.6) o EQ348 o TS886 (595.0) o DDC235 o TS887 (890.1) o DDC236 o UDC106 o o UDC107 o
[ EQ76 ]
Cs ENERGY= 475.1 kJ/mol ( -378.1385410 Hartree) Energy+ZPE= 460.9 kJ/mol ZPE= 0.0441230 CONNECTIONS: o TS93 (624.5) o EQ6 o TS122 (568.1) o EQ8 o TS123 (573.2) o EQ8 o TS436 (557.2) o EQ42 o TS784 (494.5) o EQ69 o TS888 (487.8) o EQ85 o TS889 (615.9) o EQ95 o TS890 (617.5) o EQ95 o TS891 (624.6) o EQ102 o TS892 (682.6) o EQ201 o TS893 (679.8) o EQ204 o TS894 (833.0) o EQ221 o TS895 (806.3) o EQ300 o TS896 (830.2) o EQ300 o TS897 (794.4) o EQ311 o TS898 (907.4) o EQ311 o TS899 (975.8) o EQ338 o TS900 (501.6) o DDC237 o TS901 (577.8) o DDC238 o TS902 (936.2) o DDC239 o UDC108 o o UDC109 o o UDC110 o
[ EQ77 ]
Cs ENERGY= 475.5 kJ/mol ( -378.1383550 Hartree) Energy+ZPE= 461.9 kJ/mol ZPE= 0.0443605 CONNECTIONS: o TS391 (560.9) o EQ39 o TS785 (478.1) o EQ69 o TS903 (832.3) o EQ205 o TS904 (587.3) o DDC240 o TS905 (591.3) o DDC241 o TS906 (664.1) o DDC242 o TS907 (973.4) o DDC243 o UDC111 o
[ EQ78 ]
Cs ENERGY= 476.6 kJ/mol ( -378.1379663 Hartree) Energy+ZPE= 469.4 kJ/mol ZPE= 0.0468049 CONNECTIONS: o TS777 (608.4) o EQ68 o TS877 (487.0) o EQ75 o TS878 (624.6) o EQ75 o TS908 (530.4) o EQ98 o TS909 (719.2) o EQ113 o TS910 (1013.5) o EQ133 o TS911 (692.2) o EQ202 o TS912 (930.8) o EQ348 o TS913 (798.4) o DDC244 o UDC112 o
[ EQ79 ]
C1 ENERGY= 477.6 kJ/mol ( -378.1375722 Hartree) Energy+ZPE= 466.7 kJ/mol ZPE= 0.0453882 CONNECTIONS: o TS347 (639.9) o EQ34 o TS644 (558.7) o EQ55 o TS645 (563.3) o EQ55 o TS817 (534.3) o EQ71 o TS818 (537.4) o EQ71 o TS914 (477.8) o EQ79 o TS915 (501.4) o EQ79 o TS916 (549.0) o EQ80 o TS917 (562.4) o EQ90 o TS918 (765.9) o EQ302 o TS919 (491.2) o DDC245 o TS920 (627.6) o DDC246 o TS921 (750.5) o DDC247
[ EQ80 ]
C1 ENERGY= 481.1 kJ/mol ( -378.1362329 Hartree) Energy+ZPE= 468.7 kJ/mol ZPE= 0.0448319 CONNECTIONS: o TS828 (533.5) o EQ72 o TS829 (536.1) o EQ72 o TS830 (537.2) o EQ72 o TS916 (549.0) o EQ79 o TS922 (483.2) o EQ80 o TS923 (498.7) o EQ80 o TS924 (566.3) o EQ99 o TS925 (788.4) o EQ317 o TS926 (501.2) o DDC248 o TS927 (505.6) o DDC249 o TS928 (552.6) o DDC250 o TS929 (613.6) o DDC251 o TS930 (622.1) o DDC252 o TS931 (800.6) o DDC253
[ EQ81 ]
C1 ENERGY= 484.0 kJ/mol ( -378.1351494 Hartree) Energy+ZPE= 469.9 kJ/mol ZPE= 0.0441706 CONNECTIONS: o TS932 (495.9) o EQ86 o TS933 (507.3) o EQ86 o TS934 (528.9) o EQ86 o TS935 (531.3) o EQ86 o TS936 (546.3) o EQ86 o TS937 (608.9) o EQ90 o TS938 (608.0) o EQ99 o TS939 (636.5) o EQ100 o TS940 (645.7) o EQ129 o TS941 (646.4) o EQ129 o TS942 (652.3) o EQ132 o TS943 (744.3) o EQ132 o TS944 (747.2) o EQ134 o TS945 (706.5) o EQ170 o TS946 (1041.2) o EQ215 o TS947 (1023.9) o EQ227 o TS948 (729.4) o EQ250 o TS949 (821.2) o EQ292 o TS950 (836.6) o EQ292 o TS951 (1029.8) o EQ450 o TS952 (1027.4) o EQ452 o TS953 (490.8) o DDC254 o TS954 (579.2) o DDC255 o TS955 (584.2) o DDC256 o TS956 (611.1) o DDC257 o TS957 (749.0) o DDC258 o TS958 (848.2) o DDC259 o TS959 (1014.6) o DDC260
[ EQ82 ]
Cs ENERGY= 484.9 kJ/mol ( -378.1348059 Hartree) Energy+ZPE= 477.7 kJ/mol ZPE= 0.0467948 CONNECTIONS: o TS369 (797.1) o EQ38 o TS392 (529.7) o EQ39 o TS658 (589.6) o EQ56 o TS960 (623.2) o EQ90 o TS961 (864.1) o EQ90 o TS962 (563.4) o EQ109 o TS963 (558.8) o EQ118 o TS964 (851.8) o EQ267 o TS965 (810.3) o EQ290 o TS966 (780.7) o EQ293 o TS967 (791.3) o DDC261 o TS968 (858.9) o DDC262 o TS969 (1005.7) o DDC263 o UDC113 o o UDC114 o
[ EQ83 ]
Cs ENERGY= 485.0 kJ/mol ( -378.1347679 Hartree) Energy+ZPE= 461.9 kJ/mol ZPE= 0.0407484 CONNECTIONS: o TS306 (489.5) o EQ32 o TS760 (582.2) o EQ66 o TS970 (485.4) o DDC264 o TS971 (509.3) o DDC265
[ EQ84 ]
Cs ENERGY= 485.1 kJ/mol ( -378.1347030 Hartree) Energy+ZPE= 476.9 kJ/mol ZPE= 0.0464195 CONNECTIONS: o TS285 (502.4) o EQ31 o TS522 (571.6) o EQ46 o TS972 (608.9) o EQ87 o TS973 (528.1) o EQ97 o TS974 (701.2) o EQ125 o TS975 (701.3) o EQ125 o TS976 (977.2) o EQ169 o TS977 (848.9) o EQ300 o TS978 (968.2) o EQ393 o TS979 (694.5) o DDC266 o TS980 (1190.0) o DDC267 o TS981 (1193.3) o DDC268 o UDC115 o o UDC116 o
[ EQ85 ]
Cs ENERGY= 487.3 kJ/mol ( -378.1338704 Hartree) Energy+ZPE= 472.3 kJ/mol ZPE= 0.0438161 CONNECTIONS: o TS888 (487.8) o EQ76 o UDC117 o
[ EQ86 ]
C1 ENERGY= 488.0 kJ/mol ( -378.1336267 Hartree) Energy+ZPE= 474.2 kJ/mol ZPE= 0.0442737 CONNECTIONS: o TS845 (616.0) o EQ73 o TS932 (495.9) o EQ81 o TS933 (507.3) o EQ81 o TS934 (528.9) o EQ81 o TS935 (531.3) o EQ81 o TS936 (546.3) o EQ81 o TS982 (745.2) o EQ116 o TS983 (658.2) o EQ128 o TS984 (641.5) o EQ129 o TS985 (644.2) o EQ134 o TS986 (661.3) o EQ141 o TS987 (703.5) o EQ171 o TS988 (726.7) o EQ241 o TS989 (820.7) o EQ294 o TS990 (760.9) o EQ299 o TS991 (1046.6) o EQ424 o TS992 (1326.7) o EQ559 o TS993 (1330.7) o EQ563 o TS994 (550.3) o DDC269 o TS995 (577.1) o DDC270 o TS996 (578.3) o DDC271 o TS997 (728.3) o DDC272 o TS998 (1016.5) o DDC273
[ EQ87 ]
Cs ENERGY= 489.1 kJ/mol ( -378.1331908 Hartree) Energy+ZPE= 479.8 kJ/mol ZPE= 0.0460178 CONNECTIONS: o TS523 (537.3) o EQ46 o TS972 (608.9) o EQ84 o TS999 (655.9) o EQ87 o TS1000 (508.9) o EQ94 o TS1001 (607.4) o EQ95 o TS1002 (532.9) o EQ96 o TS1003 (850.0) o EQ252 o TS1004 (975.1) o EQ329 o TS1005 (1357.1) o EQ562 o TS1006 (1389.6) o EQ573 o TS1007 (706.2) o DDC274 o TS1008 (870.0) o DDC275 o UDC118 o o UDC119 o o UDC120 o o UDC121 o
[ EQ88 ]
Cs ENERGY= 492.3 kJ/mol ( -378.1319733 Hartree) Energy+ZPE= 483.6 kJ/mol ZPE= 0.0462175 CONNECTIONS: o TS571 (585.6) o EQ49 o TS778 (515.6) o EQ68 o TS797 (511.7) o EQ70 o TS1009 (639.0) o EQ98 o TS1010 (647.0) o EQ114 o TS1011 (938.9) o EQ386 o TS1012 (902.9) o DDC276 o UDC122 o o UDC123 o o UDC124 o o UDC125 o
[ EQ89 ]
Cs ENERGY= 496.3 kJ/mol ( -378.1304381 Hartree) Energy+ZPE= 484.8 kJ/mol ZPE= 0.0451712 CONNECTIONS: o TS1013 (505.8) o EQ93 o TS1014 (523.8) o EQ95 o TS1015 (607.1) o EQ96 o TS1016 (546.5) o EQ105 o TS1017 (852.6) o EQ256 o TS1018 (615.8) o DDC277 o UDC126 o o UDC127 o
[ EQ90 ]
Cs ENERGY= 497.1 kJ/mol ( -378.1301399 Hartree) Energy+ZPE= 488.4 kJ/mol ZPE= 0.0462231 CONNECTIONS: o TS421 (571.6) o EQ41 o TS422 (624.4) o EQ41 o TS572 (598.3) o EQ49 o TS659 (512.7) o EQ56 o TS755 (569.4) o EQ65 o TS917 (562.4) o EQ79 o TS937 (608.9) o EQ81 o TS960 (623.2) o EQ82 o TS961 (864.1) o EQ82 o TS1019 (542.7) o EQ99 o TS1020 (585.8) o EQ119 o TS1021 (567.1) o EQ122 o TS1022 (1015.6) o EQ133 o TS1023 (1018.7) o EQ361 o TS1024 (1113.4) o EQ483 o TS1025 (1136.1) o EQ495 o TS1026 (848.3) o DDC278 o TS1027 (1016.7) o DDC279 o TS1028 (1129.2) o DDC280 o UDC128 o
[ EQ91 ]
C2v ENERGY= 497.4 kJ/mol ( -378.1300425 Hartree) Energy+ZPE= 495.9 kJ/mol ZPE= 0.0489918 CONNECTIONS: o TS94 (654.1) o EQ6 o TS286 (558.2) o EQ31
[ EQ92 ]
C1 ENERGY= 501.4 kJ/mol ( -378.1285179 Hartree) Energy+ZPE= 490.8 kJ/mol ZPE= 0.0455217 CONNECTIONS: o TS329 (619.6) o EQ33 o TS627 (538.9) o EQ52 o TS873 (611.6) o EQ74 o TS1029 (501.8) o EQ92 o TS1030 (522.0) o EQ94 o TS1031 (519.7) o EQ96 o TS1032 (617.0) o EQ105 o TS1033 (848.2) o EQ244 o TS1034 (745.0) o EQ276 o TS1035 (1387.1) o EQ573 o TS1036 (648.0) o DDC281 o TS1037 (1016.8) o DDC282 o UDC129 o
[ EQ93 ]
Cs ENERGY= 501.8 kJ/mol ( -378.1283578 Hartree) Energy+ZPE= 489.4 kJ/mol ZPE= 0.0448249 CONNECTIONS: o TS28 (739.5) o EQ2 o TS40 (588.9) o EQ3 o TS505 (584.2) o EQ45 o TS786 (602.7) o EQ69 o TS787 (606.7) o EQ69 o TS788 (800.4) o EQ69 o TS1013 (505.8) o EQ89 o TS1038 (531.9) o EQ102 o TS1039 (555.4) o EQ115 o TS1040 (815.0) o EQ304 o TS1041 (614.0) o DDC283 o UDC130 o o UDC131 o o UDC132 o
[ EQ94 ]
Cs ENERGY= 503.0 kJ/mol ( -378.1279029 Hartree) Energy+ZPE= 492.5 kJ/mol ZPE= 0.0455521 CONNECTIONS: o TS152 (724.9) o EQ11 o TS524 (548.1) o EQ46 o TS1000 (508.9) o EQ87 o TS1030 (522.0) o EQ92 o TS1042 (1330.7) o EQ94 o TS1043 (617.6) o EQ106 o TS1044 (996.3) o EQ346 o TS1045 (1055.9) o EQ404 o TS1046 (1324.2) o EQ558 o TS1047 (1362.6) o EQ562 o TS1048 (1338.6) o EQ570 o TS1049 (1415.8) o DDC284 o UDC133 o o UDC134 o o UDC135 o o UDC136 o
[ EQ95 ]
Cs ENERGY= 505.8 kJ/mol ( -378.1268269 Hartree) Energy+ZPE= 493.9 kJ/mol ZPE= 0.0450019 CONNECTIONS: o TS506 (588.1) o EQ45 o TS889 (615.9) o EQ76 o TS890 (617.5) o EQ76 o TS1001 (607.4) o EQ87 o TS1014 (523.8) o EQ89 o TS1050 (630.4) o EQ95 o TS1051 (810.6) o EQ95 o TS1052 (518.9) o EQ102 o TS1053 (534.0) o EQ106 o TS1054 (724.7) o EQ166 o TS1055 (864.6) o EQ275 o TS1056 (785.6) o EQ300 o TS1057 (832.8) o EQ306 o TS1058 (738.5) o DDC285 o UDC137 o o UDC138 o
[ EQ96 ]
Cs ENERGY= 507.7 kJ/mol ( -378.1261214 Hartree) Energy+ZPE= 497.0 kJ/mol ZPE= 0.0454585 CONNECTIONS: o TS637 (550.9) o EQ54 o TS1002 (532.9) o EQ87 o TS1015 (607.1) o EQ89 o TS1031 (519.7) o EQ92 o TS1059 (627.3) o EQ97 o TS1060 (900.6) o EQ304 o UDC139 o o UDC140 o o UDC141 o o UDC142 o
[ EQ97 ]
Cs ENERGY= 508.3 kJ/mol ( -378.1258907 Hartree) Energy+ZPE= 498.6 kJ/mol ZPE= 0.0458400 CONNECTIONS: o TS638 (591.5) o EQ54 o TS874 (518.0) o EQ74 o TS973 (528.1) o EQ84 o TS1059 (627.3) o EQ96 o TS1061 (722.7) o EQ147 o TS1062 (910.1) o DDC286 o UDC143 o o UDC144 o o UDC145 o o UDC146 o
[ EQ98 ]
C1 ENERGY= 510.6 kJ/mol ( -378.1250088 Hartree) Energy+ZPE= 501.4 kJ/mol ZPE= 0.0460548 CONNECTIONS: o TS698 (512.2) o EQ60 o TS908 (530.4) o EQ78 o TS1009 (639.0) o EQ88 o TS1063 (748.1) o EQ122 o TS1064 (1028.9) o EQ151 o TS1065 (701.3) o EQ227 o TS1066 (919.6) o EQ353 o UDC147 o o UDC148 o
[ EQ99 ]
Cs ENERGY= 512.7 kJ/mol ( -378.1242073 Hartree) Energy+ZPE= 502.5 kJ/mol ZPE= 0.0456631 CONNECTIONS: o TS80 (677.1) o EQ5 o TS393 (632.9) o EQ39 o TS480 (626.7) o EQ44 o TS507 (708.8) o EQ45 o TS508 (822.5) o EQ45 o TS613 (600.1) o EQ51 o TS672 (530.2) o EQ57 o TS680 (556.6) o EQ58 o TS924 (566.3) o EQ80 o TS938 (608.0) o EQ81 o TS1019 (542.7) o EQ90 o TS1067 (548.1) o EQ113 o TS1068 (588.3) o EQ119 o TS1069 (1070.6) o EQ151 o TS1070 (1111.0) o EQ454 o TS1071 (822.9) o DDC287 o TS1072 (838.8) o DDC288 o UDC149 o
[ EQ100 ]
C1 ENERGY= 513.4 kJ/mol ( -378.1239366 Hartree) Energy+ZPE= 498.4 kJ/mol ZPE= 0.0438233 CONNECTIONS: o TS846 (523.8) o EQ73 o TS939 (636.5) o EQ81 o TS1073 (663.3) o EQ100 o TS1074 (521.1) o EQ101 o TS1075 (521.8) o EQ101 o TS1076 (554.8) o EQ111 o TS1077 (557.3) o EQ111 o TS1078 (691.4) o EQ185 o TS1079 (842.8) o EQ190 o TS1080 (701.6) o EQ220 o TS1081 (781.7) o EQ282 o TS1082 (868.9) o EQ314 o TS1083 (993.2) o EQ439 o TS1084 (1054.0) o EQ457 o UDC150 o
[ EQ101 ]
C1 ENERGY= 514.0 kJ/mol ( -378.1237167 Hartree) Energy+ZPE= 501.1 kJ/mol ZPE= 0.0446475 CONNECTIONS: o TS769 (626.7) o EQ67 o TS1074 (521.1) o EQ100 o TS1075 (521.8) o EQ100 o TS1085 (662.9) o EQ101 o TS1086 (559.4) o EQ114 o TS1087 (560.1) o EQ114 o TS1088 (826.8) o EQ186 o TS1089 (828.6) o EQ186 o TS1090 (689.6) o EQ206 o TS1091 (774.2) o EQ253
[ EQ102 ]
C1 ENERGY= 516.5 kJ/mol ( -378.1227616 Hartree) Energy+ZPE= 503.1 kJ/mol ZPE= 0.0444352 CONNECTIONS: o TS16 (594.6) o EQ1 o TS891 (624.6) o EQ76 o TS1038 (531.9) o EQ93 o TS1052 (518.9) o EQ95 o TS1092 (722.7) o EQ167 o TS1093 (873.7) o EQ283 o UDC151 o o UDC152 o
[ EQ103 ]
C1 ENERGY= 517.0 kJ/mol ( -378.1225790 Hartree) Energy+ZPE= 511.8 kJ/mol ZPE= 0.0475627 CONNECTIONS: o TS445 (820.4) o EQ43 o TS1094 (533.9) o EQ103 o TS1095 (873.0) o EQ162 o TS1096 (820.6) o EQ180 o TS1097 (751.9) o EQ271 o TS1098 (894.4) o EQ285 o TS1099 (943.0) o EQ285 o TS1100 (1164.4) o EQ508 o TS1101 (582.9) o DDC289 o TS1102 (675.4) o DDC290 o TS1103 (835.9) o DDC291 o TS1104 (854.1) o DDC292 o TS1105 (961.4) o DDC293 o UDC153 o
[ EQ104 ]
C1 ENERGY= 517.1 kJ/mol ( -378.1225292 Hartree) Energy+ZPE= 509.6 kJ/mol ZPE= 0.0466924 CONNECTIONS: o TS423 (582.0) o EQ41 o TS446 (559.3) o EQ43 o TS660 (676.3) o EQ56 o TS1106 (532.9) o EQ107 o TS1107 (537.9) o EQ107 o TS1108 (814.0) o EQ124 o TS1109 (731.3) o EQ170 o TS1110 (696.9) o EQ176 o TS1111 (702.6) o EQ176 o TS1112 (607.8) o DDC294 o TS1113 (628.0) o DDC295 o TS1114 (652.5) o DDC296 o TS1115 (865.2) o DDC297
[ EQ105 ]
C1 ENERGY= 520.3 kJ/mol ( -378.1213077 Hartree) Energy+ZPE= 507.5 kJ/mol ZPE= 0.0446770 CONNECTIONS: o TS41 (600.1) o EQ3 o TS1016 (546.5) o EQ89 o TS1032 (617.0) o EQ92 o TS1116 (521.3) o EQ105 o TS1117 (535.8) o EQ105 o TS1118 (530.0) o EQ106 o TS1119 (616.5) o DDC298 o TS1120 (618.8) o DDC299 o TS1121 (637.9) o DDC300 o TS1122 (644.6) o DDC301 o TS1123 (673.9) o DDC302 o TS1124 (714.7) o DDC303 o TS1125 (719.7) o DDC304 o TS1126 (742.6) o DDC305 o TS1127 (812.1) o DDC306 o UDC154 o
[ EQ106 ]
Cs ENERGY= 521.3 kJ/mol ( -378.1209422 Hartree) Energy+ZPE= 508.2 kJ/mol ZPE= 0.0445533 CONNECTIONS: o TS1043 (617.6) o EQ94 o TS1053 (534.0) o EQ95 o TS1118 (530.0) o EQ105 o TS1128 (534.1) o EQ112 o TS1129 (634.3) o EQ112 o TS1130 (685.4) o EQ204 o UDC155 o o UDC156 o
[ EQ107 ]
C1 ENERGY= 522.0 kJ/mol ( -378.1206655 Hartree) Energy+ZPE= 514.5 kJ/mol ZPE= 0.0466769 CONNECTIONS: o TS481 (611.4) o EQ44 o TS482 (623.1) o EQ44 o TS1106 (532.9) o EQ104 o TS1107 (537.9) o EQ104 o TS1131 (812.6) o EQ140 o TS1132 (739.6) o EQ178 o TS1133 (705.9) o EQ183 o TS1134 (708.5) o EQ183 o TS1135 (625.4) o DDC307 o TS1136 (641.2) o DDC308 o TS1137 (670.3) o DDC309 o TS1138 (693.3) o DDC310 o TS1139 (790.7) o DDC311 o UDC157 o o UDC158 o
[ EQ108 ]
Cs ENERGY= 523.9 kJ/mol ( -378.1199485 Hartree) Energy+ZPE= 506.5 kJ/mol ZPE= 0.0429289 CONNECTIONS: o TS330 (525.5) o EQ33 o TS1140 (527.6) o EQ110
[ EQ109 ]
Cs ENERGY= 524.7 kJ/mol ( -378.1196414 Hartree) Energy+ZPE= 515.0 kJ/mol ZPE= 0.0458596 CONNECTIONS: o TS370 (543.2) o EQ38 o TS756 (627.2) o EQ65 o TS962 (563.4) o EQ82 o TS1141 (660.2) o EQ122 o TS1142 (916.5) o EQ160 o TS1143 (766.6) o EQ168 o TS1144 (871.9) o EQ277 o UDC159 o o UDC160 o
[ EQ110 ]
Cs ENERGY= 525.5 kJ/mol ( -378.1193137 Hartree) Energy+ZPE= 508.0 kJ/mol ZPE= 0.0428823 CONNECTIONS: o TS525 (570.5) o EQ46 o TS1140 (527.6) o EQ108 o UDC161 o
[ EQ111 ]
C1 ENERGY= 529.7 kJ/mol ( -378.1177369 Hartree) Energy+ZPE= 513.8 kJ/mol ZPE= 0.0434876 CONNECTIONS: o TS739 (642.1) o EQ63 o TS1076 (554.8) o EQ100 o TS1077 (557.3) o EQ100 o TS1145 (558.6) o EQ111 o TS1146 (537.2) o EQ114 o TS1147 (541.6) o EQ114 o TS1148 (702.8) o EQ188 o TS1149 (837.5) o EQ198 o TS1150 (713.3) o EQ257 o TS1151 (879.1) o EQ312 o TS1152 (918.6) o EQ352 o TS1153 (986.9) o EQ432 o TS1154 (991.4) o EQ437 o TS1155 (544.4) o DDC312 o UDC162 o
[ EQ112 ]
Cs ENERGY= 530.3 kJ/mol ( -378.1175025 Hartree) Energy+ZPE= 515.9 kJ/mol ZPE= 0.0440497 CONNECTIONS: o TS153 (596.5) o EQ11 o TS154 (733.1) o EQ11 o TS1128 (534.1) o EQ106 o TS1129 (634.3) o EQ106 o TS1156 (847.4) o EQ144 o TS1157 (839.0) o EQ306 o TS1158 (1342.8) o EQ571 o TS1159 (615.1) o DDC313 o TS1160 (647.8) o DDC314 o TS1161 (662.9) o DDC315 o TS1162 (723.9) o DDC316 o TS1163 (726.3) o DDC317 o TS1164 (733.9) o DDC318 o TS1165 (746.2) o DDC319 o TS1166 (1348.1) o DDC320 o UDC163 o o UDC164 o
[ EQ113 ]
Cs ENERGY= 531.7 kJ/mol ( -378.1169671 Hartree) Energy+ZPE= 520.9 kJ/mol ZPE= 0.0454290 CONNECTIONS: o TS371 (637.9) o EQ38 o TS600 (722.0) o EQ50 o TS909 (719.2) o EQ78 o TS1067 (548.1) o EQ99 o TS1167 (562.8) o EQ122 o TS1168 (822.4) o EQ125 o TS1169 (702.3) o EQ202 o TS1170 (700.7) o EQ222 o TS1171 (898.2) o EQ294 o TS1172 (811.9) o DDC321 o TS1173 (845.9) o DDC322 o TS1174 (858.4) o DDC323 o TS1175 (859.3) o DDC324 o TS1176 (871.3) o DDC325 o UDC165 o
[ EQ114 ]
C1 ENERGY= 532.6 kJ/mol ( -378.1166175 Hartree) Energy+ZPE= 518.5 kJ/mol ZPE= 0.0441609 CONNECTIONS: o TS740 (651.7) o EQ63 o TS798 (647.0) o EQ70 o TS1010 (647.0) o EQ88 o TS1086 (559.4) o EQ101 o TS1087 (560.1) o EQ101 o TS1146 (537.2) o EQ111 o TS1147 (541.6) o EQ111 o TS1177 (824.8) o EQ186 o TS1178 (827.9) o EQ186 o TS1179 (770.8) o EQ256 o TS1180 (923.5) o EQ352 o TS1181 (1032.4) o EQ453 o TS1182 (702.3) o DDC326
[ EQ115 ]
C1 ENERGY= 532.7 kJ/mol ( -378.1165887 Hartree) Energy+ZPE= 518.0 kJ/mol ZPE= 0.0439534 CONNECTIONS: o TS1039 (555.4) o EQ93 o TS1183 (745.1) o DDC327
[ EQ116 ]
C2 ENERGY= 534.5 kJ/mol ( -378.1159005 Hartree) Energy+ZPE= 526.5 kJ/mol ZPE= 0.0465105 CONNECTIONS: o TS107 (576.0) o EQ7 o TS172 (584.0) o EQ13 o TS982 (745.2) o EQ86 o TS1184 (761.4) o EQ116 o TS1185 (546.5) o EQ117 o TS1186 (547.8) o EQ117 o TS1187 (913.2) o EQ123 o TS1188 (869.8) o EQ128 o TS1189 (746.9) o EQ170 o TS1190 (755.9) o EQ171 o TS1191 (733.0) o EQ174 o TS1192 (743.4) o EQ175 o TS1193 (715.5) o EQ181 o TS1194 (708.0) o EQ189 o TS1195 (865.2) o EQ267 o TS1196 (755.5) o EQ292 o TS1197 (1136.8) o EQ453 o TS1198 (1101.6) o EQ489 o TS1199 (702.7) o DDC328 o TS1200 (737.6) o DDC329
[ EQ117 ]
Cs ENERGY= 536.9 kJ/mol ( -378.1149815 Hartree) Energy+ZPE= 528.8 kJ/mol ZPE= 0.0464614 CONNECTIONS: o TS140 (580.9) o EQ10 o TS1185 (546.5) o EQ116 o TS1186 (547.8) o EQ116 o TS1201 (753.6) o EQ117 o TS1202 (910.7) o EQ130 o TS1203 (719.2) o EQ177 o TS1204 (749.1) o EQ294 o TS1205 (1138.9) o EQ452 o TS1206 (1104.2) o EQ489 o TS1207 (704.7) o DDC330
[ EQ118 ]
Cs ENERGY= 542.4 kJ/mol ( -378.1128911 Hartree) Energy+ZPE= 535.1 kJ/mol ZPE= 0.0467594 CONNECTIONS: o TS17 (778.4) o EQ1 o TS447 (648.8) o EQ43 o TS661 (670.8) o EQ56 o TS963 (558.8) o EQ82 o TS1208 (630.3) o EQ142 o TS1209 (661.8) o EQ176 o TS1210 (779.5) o EQ298 o TS1211 (843.1) o EQ325 o TS1212 (1319.0) o EQ511 o TS1213 (1203.0) o EQ531 o TS1214 (698.7) o DDC331 o TS1215 (841.3) o DDC332 o UDC166 o
[ EQ119 ]
C1 ENERGY= 543.8 kJ/mol ( -378.1123479 Hartree) Energy+ZPE= 536.5 kJ/mol ZPE= 0.0467694 CONNECTIONS: o TS95 (686.4) o EQ6 o TS155 (619.3) o EQ11 o TS879 (570.3) o EQ75 o TS1020 (585.8) o EQ90 o TS1068 (588.3) o EQ99 o TS1216 (556.0) o EQ120 o TS1217 (559.6) o EQ120 o TS1218 (744.9) o DDC333
[ EQ120 ]
C1 ENERGY= 544.2 kJ/mol ( -378.1122220 Hartree) Energy+ZPE= 537.9 kJ/mol ZPE= 0.0471396 CONNECTIONS: o TS96 (619.1) o EQ6 o TS97 (686.1) o EQ6 o TS156 (726.1) o EQ11 o TS699 (572.2) o EQ60 o TS1216 (556.0) o EQ119 o TS1217 (559.6) o EQ119 o TS1219 (746.2) o DDC334 o UDC167 o
[ EQ121 ]
Cs ENERGY= 548.4 kJ/mol ( -378.1106249 Hartree) Energy+ZPE= 532.5 kJ/mol ZPE= 0.0435083 CONNECTIONS: o TS331 (549.9) o EQ33 o TS1220 (548.5) o EQ121
[ EQ122 ]
Cs ENERGY= 550.8 kJ/mol ( -378.1097020 Hartree) Energy+ZPE= 538.9 kJ/mol ZPE= 0.0449977 CONNECTIONS: o TS1021 (567.1) o EQ90 o TS1063 (748.1) o EQ98 o TS1141 (660.2) o EQ109 o TS1167 (562.8) o EQ113 o TS1221 (896.8) o EQ292 o TS1222 (841.3) o EQ315 o TS1223 (752.6) o DDC335 o TS1224 (864.6) o DDC336 o TS1225 (961.6) o DDC337
[ EQ123 ]
C2 ENERGY= 556.8 kJ/mol ( -378.1074124 Hartree) Energy+ZPE= 546.3 kJ/mol ZPE= 0.0455432 CONNECTIONS: o TS177 (593.2) o EQ15 o TS573 (683.2) o EQ49 o TS847 (776.4) o EQ73 o TS1187 (913.2) o EQ116 o TS1226 (660.2) o EQ123 o TS1227 (568.4) o EQ130 o TS1228 (569.6) o EQ130 o TS1229 (673.2) o EQ188 o TS1230 (776.3) o EQ281 o TS1231 (580.0) o DDC338 o TS1232 (587.3) o DDC339 o TS1233 (731.9) o DDC340 o TS1234 (749.5) o DDC341 o TS1235 (771.7) o DDC342
[ EQ124 ]
Cs ENERGY= 557.8 kJ/mol ( -378.1070414 Hartree) Energy+ZPE= 548.8 kJ/mol ZPE= 0.0461024 CONNECTIONS: o TS29 (622.4) o EQ2 o TS614 (726.4) o EQ51 o TS1108 (814.0) o EQ104 o TS1236 (639.8) o EQ127 o TS1237 (577.1) o EQ138 o TS1238 (628.2) o EQ149 o TS1239 (759.5) o EQ199 o TS1240 (728.8) o EQ214 o TS1241 (695.3) o DDC343 o TS1242 (735.7) o DDC344 o UDC168 o
[ EQ125 ]
Cs ENERGY= 558.7 kJ/mol ( -378.1066809 Hartree) Energy+ZPE= 544.2 kJ/mol ZPE= 0.0440414 CONNECTIONS: o TS287 (564.3) o EQ31 o TS288 (571.3) o EQ31 o TS974 (701.2) o EQ84 o TS975 (701.3) o EQ84 o TS1168 (822.4) o EQ113 o TS1243 (660.2) o EQ169 o TS1244 (886.9) o EQ330 o TS1245 (633.3) o DDC345 o TS1246 (678.5) o DDC346 o UDC169 o
[ EQ126 ]
Cs ENERGY= 558.9 kJ/mol ( -378.1065936 Hartree) Energy+ZPE= 536.5 kJ/mol ZPE= 0.0410145 CONNECTIONS: o TS1247 (569.8) o DDC347 o UDC170 o
[ EQ127 ]
Cs ENERGY= 559.9 kJ/mol ( -378.1062340 Hartree) Energy+ZPE= 552.6 kJ/mol ZPE= 0.0467506 CONNECTIONS: o TS42 (618.8) o EQ3 o TS574 (730.3) o EQ49 o TS639 (720.2) o EQ54 o TS1236 (639.8) o EQ124 o TS1248 (576.2) o EQ137 o TS1249 (628.9) o EQ140 o TS1250 (762.4) o EQ207 o TS1251 (727.8) o EQ209 o TS1252 (1312.8) o EQ522 o UDC171 o o UDC172 o
[ EQ128 ]
Cs ENERGY= 560.8 kJ/mol ( -378.1058939 Hartree) Energy+ZPE= 550.7 kJ/mol ZPE= 0.0456817 CONNECTIONS: o TS983 (658.2) o EQ86 o TS1188 (869.8) o EQ116 o TS1253 (684.1) o EQ129 o TS1254 (573.0) o EQ131 o TS1255 (738.7) o EQ131 o TS1256 (625.3) o EQ132 o TS1257 (629.6) o EQ132 o TS1258 (582.1) o EQ141 o TS1259 (825.0) o EQ174 o TS1260 (763.9) o EQ303 o TS1261 (607.9) o DDC348 o TS1262 (1089.8) o DDC349 o UDC173 o
[ EQ129 ]
C1 ENERGY= 565.0 kJ/mol ( -378.1042729 Hartree) Energy+ZPE= 554.7 kJ/mol ZPE= 0.0456138 CONNECTIONS: o TS236 (746.0) o EQ25 o TS848 (991.7) o EQ73 o TS940 (645.7) o EQ81 o TS941 (646.4) o EQ81 o TS984 (641.5) o EQ86 o TS1253 (684.1) o EQ128 o TS1263 (576.5) o EQ129 o TS1264 (579.3) o EQ129 o TS1265 (581.9) o EQ129 o TS1266 (733.6) o EQ129 o TS1267 (618.9) o EQ134 o TS1268 (620.2) o EQ134 o TS1269 (688.9) o EQ141 o TS1270 (691.1) o EQ141 o TS1271 (769.9) o EQ175 o TS1272 (775.2) o EQ177 o TS1273 (846.0) o EQ186 o TS1274 (856.2) o EQ186 o TS1275 (848.4) o EQ190 o TS1276 (743.2) o EQ197 o TS1277 (1034.6) o EQ263 o TS1278 (750.8) o EQ267 o TS1279 (754.5) o EQ277 o TS1280 (947.9) o EQ313 o TS1281 (835.4) o EQ339 o TS1282 (1083.6) o EQ472 o TS1283 (1083.5) o EQ476 o TS1284 (1140.5) o EQ491 o TS1285 (752.0) o DDC350 o TS1286 (1075.5) o DDC351 o TS1287 (1079.4) o DDC352 o UDC174 o
[ EQ130 ]
C1 ENERGY= 566.3 kJ/mol ( -378.1038058 Hartree) Energy+ZPE= 554.9 kJ/mol ZPE= 0.0452134 CONNECTIONS: o TS60 (585.8) o EQ4 o TS61 (589.8) o EQ4 o TS849 (748.5) o EQ73 o TS1202 (910.7) o EQ117 o TS1227 (568.4) o EQ123 o TS1228 (569.6) o EQ123 o TS1288 (569.2) o EQ130 o TS1289 (690.8) o EQ130 o TS1290 (857.0) o EQ171 o TS1291 (1038.2) o EQ178 o TS1292 (679.8) o EQ185 o TS1293 (783.9) o EQ260 o TS1294 (739.2) o DDC353 o TS1295 (740.6) o DDC354 o TS1296 (773.6) o DDC355
[ EQ131 ]
Cs ENERGY= 568.9 kJ/mol ( -378.1028158 Hartree) Energy+ZPE= 557.6 kJ/mol ZPE= 0.0452463 CONNECTIONS: o TS850 (751.5) o EQ73 o TS1254 (573.0) o EQ128 o TS1255 (738.7) o EQ128 o TS1297 (746.6) o EQ195 o TS1298 (604.6) o DDC356 o UDC175 o o UDC176 o
[ EQ132 ]
Cs ENERGY= 570.1 kJ/mol ( -378.1023420 Hartree) Energy+ZPE= 559.6 kJ/mol ZPE= 0.0455381 CONNECTIONS: o TS4 (661.3) o EQ0 o TS424 (608.9) o EQ41 o TS942 (652.3) o EQ81 o TS943 (744.3) o EQ81 o TS1256 (625.3) o EQ128 o TS1257 (629.6) o EQ128 o TS1299 (614.4) o EQ132 o TS1300 (683.6) o EQ134 o TS1301 (683.6) o EQ134 o TS1302 (664.6) o EQ139 o TS1303 (632.6) o EQ141 o TS1304 (586.7) o EQ146 o TS1305 (913.6) o EQ206 o TS1306 (782.5) o EQ253 o TS1307 (782.2) o EQ265 o TS1308 (833.1) o EQ325 o TS1309 (834.3) o EQ327 o TS1310 (614.3) o DDC357 o TS1311 (717.9) o DDC358 o TS1312 (739.8) o DDC359 o TS1313 (768.7) o DDC360 o TS1314 (787.1) o DDC361
[ EQ133 ]
Cs ENERGY= 570.8 kJ/mol ( -378.1020850 Hartree) Energy+ZPE= 562.8 kJ/mol ZPE= 0.0465002 CONNECTIONS: o TS425 (666.6) o EQ41 o TS426 (668.7) o EQ41 o TS910 (1013.5) o EQ78 o TS1022 (1015.6) o EQ90 o TS1315 (635.3) o EQ150 o TS1316 (645.6) o EQ151 o TS1317 (1032.1) o EQ151 o TS1318 (649.9) o EQ176 o TS1319 (809.0) o EQ278 o TS1320 (1047.5) o EQ285 o TS1321 (778.0) o EQ298 o TS1322 (680.7) o DDC362 o TS1323 (848.5) o DDC363 o UDC177 o
[ EQ134 ]
C1 ENERGY= 571.3 kJ/mol ( -378.1018949 Hartree) Energy+ZPE= 561.3 kJ/mol ZPE= 0.0457450 CONNECTIONS: o TS62 (653.1) o EQ4 o TS63 (677.0) o EQ4 o TS483 (613.7) o EQ44 o TS549 (726.4) o EQ48 o TS851 (766.9) o EQ73 o TS944 (747.2) o EQ81 o TS985 (644.2) o EQ86 o TS1267 (618.9) o EQ129 o TS1268 (620.2) o EQ129 o TS1300 (683.6) o EQ132 o TS1301 (683.6) o EQ132 o TS1324 (598.2) o EQ134 o TS1325 (582.4) o EQ139 o TS1326 (612.3) o EQ139 o TS1327 (628.1) o EQ139 o TS1328 (672.9) o EQ146 o TS1329 (1079.1) o EQ172 o TS1330 (901.6) o EQ206 o TS1331 (852.5) o EQ216 o TS1332 (859.5) o EQ235 o TS1333 (779.1) o EQ256 o TS1334 (768.9) o EQ299 o TS1335 (1050.9) o EQ314 o TS1336 (822.1) o EQ326 o TS1337 (849.3) o EQ345 o TS1338 (1086.0) o EQ475 o TS1339 (1149.5) o EQ480 o TS1340 (762.0) o DDC364 o TS1341 (763.3) o DDC365 o TS1342 (784.3) o DDC366 o TS1343 (840.7) o DDC367 o TS1344 (1059.3) o DDC368 o TS3899 (622.8) o xx o UDC178 o
[ EQ135 ]
C1 ENERGY= 572.7 kJ/mol ( -378.1013505 Hartree) Energy+ZPE= 552.0 kJ/mol ZPE= 0.0416447 CONNECTIONS: o TS332 (572.8) o EQ33 o TS1345 (581.6) o EQ135 o TS1346 (905.7) o EQ290 o TS1347 (580.3) o DDC369 o TS1348 (806.0) o DDC370 o TS1349 (806.0) o DDC371
[ EQ136 ]
C1 ENERGY= 573.4 kJ/mol ( -378.1010989 Hartree) Energy+ZPE= 565.4 kJ/mol ZPE= 0.0464875 CONNECTIONS: o TS355 (916.8) o EQ36 o TS1350 (580.4) o EQ136 o TS1351 (596.5) o EQ136 o TS1352 (616.4) o EQ144 o TS1353 (621.6) o EQ144 o TS1354 (854.0) o EQ344 o TS1355 (639.9) o DDC372 o TS1356 (650.5) o DDC373 o TS1357 (701.4) o DDC374 o TS1358 (906.0) o DDC375 o UDC179 o
[ EQ137 ]
Cs ENERGY= 573.5 kJ/mol ( -378.1010386 Hartree) Energy+ZPE= 565.6 kJ/mol ZPE= 0.0465525 CONNECTIONS: o TS628 (724.6) o EQ52 o TS1248 (576.2) o EQ127 o TS1359 (618.7) o EQ140 o TS1360 (737.1) o EQ244 o TS1361 (826.2) o DDC376 o UDC180 o o UDC181 o
[ EQ138 ]
Cs ENERGY= 574.8 kJ/mol ( -378.1005664 Hartree) Energy+ZPE= 564.9 kJ/mol ZPE= 0.0457946 CONNECTIONS: o TS1237 (577.1) o EQ124 o TS1362 (619.4) o EQ149 o TS1363 (741.9) o EQ248 o TS1364 (698.5) o DDC377
[ EQ139 ]
C1 ENERGY= 577.6 kJ/mol ( -378.0994967 Hartree) Energy+ZPE= 567.0 kJ/mol ZPE= 0.0455026 CONNECTIONS: o TS64 (679.3) o EQ4 o TS1302 (664.6) o EQ132 o TS1325 (582.4) o EQ134 o TS1326 (612.3) o EQ134 o TS1327 (628.1) o EQ134 o TS1365 (699.2) o EQ146 o TS1366 (912.9) o EQ220 o TS1367 (859.9) o EQ223 o TS1368 (848.4) o EQ224 o TS1369 (777.1) o EQ266 o TS1370 (754.8) o EQ299 o TS1371 (886.0) o EQ313 o TS1372 (822.6) o EQ327 o TS1373 (1104.5) o EQ359 o TS1374 (1148.8) o EQ472 o TS1375 (1144.3) o EQ476 o TS1376 (656.3) o DDC378 o TS1377 (736.6) o DDC379 o TS1378 (786.6) o DDC380 o TS1379 (821.6) o DDC381 o TS1380 (833.2) o DDC382 o UDC182 o
[ EQ140 ]
C1 ENERGY= 579.1 kJ/mol ( -378.0989244 Hartree) Energy+ZPE= 570.8 kJ/mol ZPE= 0.0463669 CONNECTIONS: o TS526 (729.5) o EQ46 o TS575 (831.7) o EQ49 o TS819 (758.6) o EQ71 o TS1131 (812.6) o EQ107 o TS1249 (628.9) o EQ127 o TS1359 (618.7) o EQ137 o TS1381 (582.4) o EQ140 o TS1382 (596.9) o EQ148 o TS1383 (656.9) o EQ149 o TS1384 (668.1) o EQ149 o TS1385 (751.8) o EQ252 o TS1386 (782.5) o EQ254 o TS1387 (755.1) o EQ264 o TS1388 (657.7) o DDC383 o TS1389 (781.8) o DDC384 o UDC183 o
[ EQ141 ]
C1 ENERGY= 579.2 kJ/mol ( -378.0988707 Hartree) Energy+ZPE= 567.7 kJ/mol ZPE= 0.0451761 CONNECTIONS: o TS986 (661.3) o EQ86 o TS1258 (582.1) o EQ128 o TS1269 (688.9) o EQ129 o TS1270 (691.1) o EQ129 o TS1303 (632.6) o EQ132 o TS1390 (584.4) o EQ141 o TS1391 (777.7) o EQ171 o TS1392 (760.2) o EQ278 o TS1393 (766.4) o EQ278 o TS1394 (854.0) o EQ325 o TS1395 (1106.7) o EQ491 o TS1396 (1372.5) o EQ547 o TS1397 (666.0) o DDC385 o UDC184 o
[ EQ142 ]
Cs ENERGY= 582.2 kJ/mol ( -378.0977294 Hartree) Energy+ZPE= 573.9 kJ/mol ZPE= 0.0463806 CONNECTIONS: o TS1208 (630.3) o EQ118 o TS1398 (667.2) o EQ162 o TS1399 (678.9) o EQ183 o TS1400 (791.3) o EQ295 o TS1401 (846.6) o EQ339 o TS1402 (695.9) o DDC386 o TS1403 (701.4) o DDC387 o TS1404 (703.4) o DDC388 o TS1405 (819.7) o DDC389 o UDC185 o
[ EQ143 ]
Cs ENERGY= 582.6 kJ/mol ( -378.0975624 Hartree) Energy+ZPE= 578.0 kJ/mol ZPE= 0.0477971 CONNECTIONS: o TS761 (606.1) o EQ66 o TS1406 (709.9) o EQ157 o TS1407 (718.1) o EQ160 o TS1408 (1009.8) o DDC390 o UDC186 o o UDC187 o
[ EQ144 ]
C1 ENERGY= 584.9 kJ/mol ( -378.0966998 Hartree) Energy+ZPE= 576.3 kJ/mol ZPE= 0.0462898 CONNECTIONS: o TS1156 (847.4) o EQ112 o TS1352 (616.4) o EQ136 o TS1353 (621.6) o EQ136 o TS1409 (588.9) o EQ144 o TS1410 (841.0) o EQ324 o TS1411 (847.9) o EQ338 o TS1412 (646.4) o DDC391 o TS1413 (927.5) o DDC392 o UDC188 o
[ EQ145 ]
C1 ENERGY= 585.8 kJ/mol ( -378.0963613 Hartree) Energy+ZPE= 579.7 kJ/mol ZPE= 0.0472059 CONNECTIONS: o TS307 (585.9) o EQ32 o TS1414 (609.9) o EQ145 o TS1415 (967.4) o EQ163 o TS1416 (717.6) o EQ232 o TS1417 (644.8) o DDC393 o TS1418 (734.8) o DDC394 o UDC189 o o UDC190 o
[ EQ146 ]
Cs ENERGY= 586.7 kJ/mol ( -378.0960337 Hartree) Energy+ZPE= 573.6 kJ/mol ZPE= 0.0445701 CONNECTIONS: o TS5 (687.6) o EQ0 o TS1304 (586.7) o EQ132 o TS1328 (672.9) o EQ134 o TS1365 (699.2) o EQ139 o TS1419 (1151.0) o EQ489 o TS1420 (624.4) o DDC395 o TS1421 (775.4) o DDC396 o TS1422 (807.1) o DDC397 o TS1423 (868.8) o DDC398 o UDC191 o
[ EQ147 ]
C2v ENERGY= 591.3 kJ/mol ( -378.0942841 Hartree) Energy+ZPE= 577.1 kJ/mol ZPE= 0.0441553 CONNECTIONS: o TS289 (607.0) o EQ31 o TS290 (611.7) o EQ31 o TS291 (676.0) o EQ31 o TS880 (870.8) o EQ75 o TS1061 (722.7) o EQ97 o TS1424 (907.9) o EQ293 o TS1425 (683.5) o DDC399 o TS1426 (688.8) o DDC400 o TS1427 (1006.1) o DDC401 o UDC192 o o UDC193 o
[ EQ148 ]
Cs ENERGY= 592.2 kJ/mol ( -378.0939430 Hartree) Energy+ZPE= 583.6 kJ/mol ZPE= 0.0462602 CONNECTIONS: o TS98 (743.5) o EQ6 o TS1382 (596.9) o EQ140 o TS1428 (671.8) o EQ149 o TS1429 (758.1) o EQ264 o TS1430 (677.7) o DDC402 o UDC194 o o UDC195 o
[ EQ149 ]
C1 ENERGY= 593.1 kJ/mol ( -378.0935947 Hartree) Energy+ZPE= 583.3 kJ/mol ZPE= 0.0458251 CONNECTIONS: o TS1238 (628.2) o EQ124 o TS1362 (619.4) o EQ138 o TS1383 (656.9) o EQ140 o TS1384 (668.1) o EQ140 o TS1428 (671.8) o EQ148 o TS1431 (596.2) o EQ149 o TS1432 (798.6) o EQ159 o TS1433 (752.7) o EQ269 o TS1434 (754.8) o EQ269 o TS1435 (832.4) o EQ286 o TS1436 (777.7) o EQ287 o TS1437 (782.8) o EQ287 o TS1438 (630.2) o DDC403 o TS1439 (649.2) o DDC404 o TS1440 (663.7) o DDC405 o TS1441 (733.4) o DDC406 o UDC196 o
[ EQ150 ]
C1 ENERGY= 597.0 kJ/mol ( -378.0921067 Hartree) Energy+ZPE= 584.7 kJ/mol ZPE= 0.0448712 CONNECTIONS: o TS448 (603.7) o EQ43 o TS601 (637.9) o EQ50 o TS1315 (635.3) o EQ133 o TS1442 (597.9) o EQ150 o TS1443 (640.6) o EQ168 o TS1444 (645.9) o EQ168 o TS1445 (1249.3) o EQ520 o TS1446 (679.5) o DDC407 o TS1447 (715.8) o DDC408 o TS1448 (854.3) o DDC409 o UDC197 o o UDC198 o o UDC199 o
[ EQ151 ]
Cs ENERGY= 600.1 kJ/mol ( -378.0909055 Hartree) Energy+ZPE= 590.6 kJ/mol ZPE= 0.0459331 CONNECTIONS: o TS484 (671.1) o EQ44 o TS1064 (1028.9) o EQ98 o TS1069 (1070.6) o EQ99 o TS1316 (645.6) o EQ133 o TS1317 (1032.1) o EQ133 o TS1449 (828.1) o EQ151 o TS1450 (661.1) o EQ183 o TS1451 (807.8) o EQ277 o TS1452 (782.9) o EQ295 o TS1453 (696.9) o DDC410 o TS1454 (821.0) o DDC411 o TS1455 (975.4) o DDC412 o UDC200 o o UDC201 o
[ EQ152 ]
Cs ENERGY= 601.6 kJ/mol ( -378.0903454 Hartree) Energy+ZPE= 584.6 kJ/mol ZPE= 0.0430681 CONNECTIONS: o TS1456 (605.4) o DDC413 o TS1457 (642.5) o DDC414 o TS1458 (665.6) o DDC415
[ EQ153 ]
C1 ENERGY= 602.2 kJ/mol ( -378.0901173 Hartree) Energy+ZPE= 588.7 kJ/mol ZPE= 0.0444178 CONNECTIONS: o TS308 (612.8) o EQ32 o TS550 (670.1) o EQ48 o TS1459 (611.3) o EQ153 o TS1460 (897.0) o EQ153 o TS1461 (643.3) o EQ156 o TS1462 (663.4) o EQ156 o TS1463 (625.9) o EQ167 o TS1464 (646.7) o DDC416 o TS1465 (718.9) o DDC417 o TS1466 (804.4) o DDC418 o TS1467 (898.2) o DDC419 o UDC202 o
[ EQ154 ]
Cs ENERGY= 610.0 kJ/mol ( -378.0871351 Hartree) Energy+ZPE= 595.8 kJ/mol ZPE= 0.0441461 CONNECTIONS: o TS1468 (682.8) o EQ155 o TS1469 (615.5) o EQ158 o TS1470 (662.1) o EQ164 o TS1471 (626.6) o EQ165 o TS1472 (696.9) o EQ201 o TS1473 (838.7) o EQ243 o TS1474 (850.9) o EQ342
[ EQ155 ]
C1 ENERGY= 610.4 kJ/mol ( -378.0869847 Hartree) Energy+ZPE= 596.6 kJ/mol ZPE= 0.0443008 CONNECTIONS: o TS1468 (682.8) o EQ154 o TS1475 (611.8) o EQ156 o TS1476 (863.2) o EQ156 o TS1477 (619.5) o EQ161 o TS1478 (666.4) o EQ166 o TS1479 (660.7) o EQ167 o TS1480 (660.9) o EQ167 o TS1481 (828.6) o EQ200 o TS1482 (1361.4) o EQ393 o TS1483 (1346.5) o EQ560 o UDC203 o
[ EQ156 ]
C1 ENERGY= 611.4 kJ/mol ( -378.0866148 Hartree) Energy+ZPE= 597.7 kJ/mol ZPE= 0.0443251 CONNECTIONS: o TS372 (670.6) o EQ38 o TS404 (1292.0) o EQ40 o TS1461 (643.3) o EQ153 o TS1462 (663.4) o EQ153 o TS1475 (611.8) o EQ155 o TS1476 (863.2) o EQ155 o TS1484 (615.2) o EQ156 o TS1485 (620.1) o EQ156 o TS1486 (622.3) o EQ156 o TS1487 (682.6) o EQ165 o TS1488 (828.7) o EQ211 o TS1489 (707.7) o EQ232 o TS1490 (842.8) o EQ331 o TS1491 (845.5) o EQ331 o TS1492 (709.5) o DDC420 o TS1493 (970.4) o DDC421 o TS1494 (1322.3) o DDC422 o UDC204 o
[ EQ157 ]
C1 ENERGY= 612.3 kJ/mol ( -378.0862831 Hartree) Energy+ZPE= 597.6 kJ/mol ZPE= 0.0439445 CONNECTIONS: o TS157 (828.2) o EQ11 o TS1406 (709.9) o EQ143 o TS1495 (836.5) o EQ328 o TS1496 (903.7) o EQ350 o TS1497 (613.2) o DDC423 o TS1498 (1331.5) o DDC424
[ EQ158 ]
Cs ENERGY= 614.4 kJ/mol ( -378.0854773 Hartree) Energy+ZPE= 599.1 kJ/mol ZPE= 0.0437121 CONNECTIONS: o TS1469 (615.5) o EQ154 o TS1499 (633.1) o DDC425 o UDC205 o
[ EQ159 ]
C1 ENERGY= 614.8 kJ/mol ( -378.0853083 Hartree) Energy+ZPE= 598.7 kJ/mol ZPE= 0.0434315 CONNECTIONS: o TS576 (614.8) o EQ49 o TS1432 (798.6) o EQ149 o TS1500 (710.9) o EQ208 o TS1501 (771.5) o EQ274 o TS1502 (630.2) o DDC426 o TS1503 (639.4) o DDC427 o TS1504 (672.8) o DDC428
[ EQ160 ]
Cs ENERGY= 616.8 kJ/mol ( -378.0845379 Hartree) Energy+ZPE= 604.7 kJ/mol ZPE= 0.0449440 CONNECTIONS: o TS1142 (916.5) o EQ109 o TS1407 (718.1) o EQ143 o TS1505 (1003.8) o EQ285 o TS1506 (829.3) o EQ331 o TS1507 (916.3) o EQ334 o TS1508 (922.5) o EQ342 o TS1509 (622.7) o DDC429 o TS1510 (911.6) o DDC430 o TS1511 (988.6) o DDC431
[ EQ161 ]
C1 ENERGY= 619.5 kJ/mol ( -378.0835297 Hartree) Energy+ZPE= 604.1 kJ/mol ZPE= 0.0436907 CONNECTIONS: o TS1477 (619.5) o EQ155 o TS1512 (664.2) o EQ166 o TS1513 (672.2) o DDC432 o UDC206 o
[ EQ162 ]
C1 ENERGY= 623.2 kJ/mol ( -378.0821353 Hartree) Energy+ZPE= 612.6 kJ/mol ZPE= 0.0455121 CONNECTIONS: o TS449 (658.9) o EQ43 o TS450 (673.9) o EQ43 o TS485 (635.9) o EQ44 o TS1095 (873.0) o EQ103 o TS1398 (667.2) o EQ142 o TS1514 (629.7) o EQ162 o TS1515 (820.1) o EQ292 o TS1516 (925.0) o DDC433 o UDC207 o o UDC208 o
[ EQ163 ]
C1 ENERGY= 623.7 kJ/mol ( -378.0819151 Hartree) Energy+ZPE= 607.9 kJ/mol ZPE= 0.0435275 CONNECTIONS: o TS1415 (967.4) o EQ145 o TS1517 (626.6) o EQ163 o TS1518 (897.9) o EQ163 o TS1519 (624.4) o EQ164 o TS1520 (905.7) o EQ164 o TS1521 (942.2) o EQ166 o TS1522 (948.7) o EQ166 o TS1523 (690.6) o EQ167 o TS1524 (639.5) o EQ172 o TS1525 (702.4) o EQ201 o TS1526 (882.9) o EQ366 o TS1527 (917.3) o EQ387 o TS1528 (680.9) o DDC434 o TS1529 (772.5) o DDC435
[ EQ164 ]
C1 ENERGY= 624.1 kJ/mol ( -378.0817661 Hartree) Energy+ZPE= 608.2 kJ/mol ZPE= 0.0434980 CONNECTIONS: o TS18 (879.5) o EQ1 o TS1470 (662.1) o EQ154 o TS1519 (624.4) o EQ163 o TS1520 (905.7) o EQ163 o TS1530 (888.1) o EQ164 o TS1531 (898.3) o EQ164 o TS1532 (692.6) o EQ166 o TS1533 (640.8) o EQ173 o TS1534 (704.8) o EQ204 o TS1535 (1017.9) o EQ341 o TS1536 (993.4) o EQ348 o TS1537 (909.4) o EQ366 o TS1538 (680.8) o DDC436 o TS1539 (682.3) o DDC437 o TS1540 (828.5) o DDC438 o UDC209 o
[ EQ165 ]
C1 ENERGY= 625.4 kJ/mol ( -378.0812913 Hartree) Energy+ZPE= 610.8 kJ/mol ZPE= 0.0439749 CONNECTIONS: o TS1471 (626.6) o EQ154 o TS1487 (682.6) o EQ156 o TS1541 (627.7) o EQ165 o TS1542 (667.8) o EQ172 o TS1543 (831.6) o EQ226 o TS1544 (924.6) o EQ235 o TS1545 (852.4) o EQ334 o TS1546 (664.7) o DDC439 o TS1547 (710.9) o DDC440 o TS1548 (1072.2) o DDC441 o TS1549 (1335.1) o DDC442
[ EQ166 ]
C1 ENERGY= 625.6 kJ/mol ( -378.0812163 Hartree) Energy+ZPE= 610.2 kJ/mol ZPE= 0.0436766 CONNECTIONS: o TS451 (674.9) o EQ43 o TS1054 (724.7) o EQ95 o TS1478 (666.4) o EQ155 o TS1512 (664.2) o EQ161 o TS1521 (942.2) o EQ163 o TS1522 (948.7) o EQ163 o TS1532 (692.6) o EQ164 o TS1550 (635.1) o EQ166 o TS1551 (898.4) o EQ166 o TS1552 (626.1) o EQ167 o TS1553 (707.3) o EQ204 o TS1554 (885.4) o EQ371 o TS1555 (685.7) o DDC443 o TS1556 (870.4) o DDC444 o UDC210 o
[ EQ167 ]
C1 ENERGY= 625.8 kJ/mol ( -378.0811368 Hartree) Energy+ZPE= 610.1 kJ/mol ZPE= 0.0435734 CONNECTIONS: o TS1092 (722.7) o EQ102 o TS1463 (625.9) o EQ153 o TS1479 (660.7) o EQ155 o TS1480 (660.9) o EQ155 o TS1523 (690.6) o EQ163 o TS1552 (626.1) o EQ166 o TS1557 (627.2) o EQ167 o TS1558 (895.0) o EQ167 o TS1559 (897.5) o EQ167 o TS1560 (1005.8) o EQ328 o TS1561 (907.4) o EQ371 o TS1562 (705.0) o DDC445
[ EQ168 ]
C1 ENERGY= 629.9 kJ/mol ( -378.0795610 Hartree) Energy+ZPE= 615.2 kJ/mol ZPE= 0.0439423 CONNECTIONS: o TS373 (1007.3) o EQ38 o TS509 (644.0) o EQ45 o TS551 (640.8) o EQ48 o TS1143 (766.6) o EQ109 o TS1443 (640.6) o EQ150 o TS1444 (645.9) o EQ150 o TS1563 (633.9) o EQ168 o TS1564 (834.7) o EQ300 o TS1565 (835.8) o EQ300 o TS1566 (783.7) o EQ305 o TS1567 (1073.1) o EQ454 o TS1568 (800.5) o DDC446 o UDC211 o
[ EQ169 ]
C1 ENERGY= 632.5 kJ/mol ( -378.0785896 Hartree) Energy+ZPE= 612.5 kJ/mol ZPE= 0.0419170 CONNECTIONS: o TS976 (977.2) o EQ84 o TS1243 (660.2) o EQ125 o TS1569 (659.6) o EQ169 o TS1570 (638.3) o DDC447
[ EQ170 ]
C1 ENERGY= 636.0 kJ/mol ( -378.0772545 Hartree) Energy+ZPE= 625.7 kJ/mol ZPE= 0.0456386 CONNECTIONS: o TS65 (708.5) o EQ4 o TS945 (706.5) o EQ81 o TS1109 (731.3) o EQ104 o TS1189 (746.9) o EQ116 o TS1571 (641.1) o EQ170 o TS1572 (661.6) o EQ171 o TS1573 (667.5) o EQ171 o TS1574 (681.8) o EQ174 o TS1575 (761.9) o EQ178 o TS1576 (768.7) o EQ178 o TS1577 (815.6) o EQ278 o TS1578 (835.6) o EQ303 o TS1579 (695.9) o DDC448
[ EQ171 ]
C1 ENERGY= 638.1 kJ/mol ( -378.0764313 Hartree) Energy+ZPE= 627.4 kJ/mol ZPE= 0.0454664 CONNECTIONS: o TS66 (846.3) o EQ4 o TS81 (705.2) o EQ5 o TS987 (703.5) o EQ86 o TS1190 (755.9) o EQ116 o TS1290 (857.0) o EQ130 o TS1391 (777.7) o EQ141 o TS1572 (661.6) o EQ170 o TS1573 (667.5) o EQ170 o TS1580 (645.5) o EQ171 o TS1581 (663.6) o EQ174 o TS1582 (761.5) o EQ175 o TS1583 (686.9) o DDC449
[ EQ172 ]
C1 ENERGY= 638.9 kJ/mol ( -378.0761356 Hartree) Energy+ZPE= 623.2 kJ/mol ZPE= 0.0435560 CONNECTIONS: o TS1329 (1079.1) o EQ134 o TS1524 (639.5) o EQ163 o TS1542 (667.8) o EQ165 o TS1584 (640.9) o EQ173 o TS1585 (677.5) o EQ173 o TS1586 (645.7) o DDC450 o TS1587 (765.4) o DDC451 o TS1588 (949.7) o DDC452
[ EQ173 ]
C1 ENERGY= 640.2 kJ/mol ( -378.0756482 Hartree) Energy+ZPE= 624.1 kJ/mol ZPE= 0.0434069 CONNECTIONS: o TS19 (897.4) o EQ1 o TS1533 (640.8) o EQ164 o TS1584 (640.9) o EQ172 o TS1585 (677.5) o EQ172 o TS1589 (924.4) o EQ173 o TS1590 (917.2) o EQ387 o TS1591 (656.5) o DDC453 o TS1592 (774.7) o DDC454 o TS1593 (780.9) o DDC455
[ EQ174 ]
Cs ENERGY= 645.1 kJ/mol ( -378.0737612 Hartree) Energy+ZPE= 633.5 kJ/mol ZPE= 0.0451311 CONNECTIONS: o TS1191 (733.0) o EQ116 o TS1259 (825.0) o EQ128 o TS1574 (681.8) o EQ170 o TS1581 (663.6) o EQ171 o TS1594 (767.0) o EQ177 o TS1595 (768.4) o EQ177 o TS1596 (767.6) o EQ181 o TS1597 (748.4) o DDC456 o TS1598 (759.8) o DDC457
[ EQ175 ]
C1 ENERGY= 646.5 kJ/mol ( -378.0732276 Hartree) Energy+ZPE= 636.3 kJ/mol ZPE= 0.0456715 CONNECTIONS: o TS82 (705.2) o EQ5 o TS681 (789.5) o EQ58 o TS1192 (743.4) o EQ116 o TS1271 (769.9) o EQ129 o TS1582 (761.5) o EQ171 o TS1599 (654.7) o EQ175 o TS1600 (651.9) o EQ177 o TS1601 (666.2) o EQ178 o TS1602 (671.1) o EQ178 o TS1603 (771.7) o EQ294 o TS1604 (776.2) o DDC458 o UDC212 o
[ EQ176 ]
C1 ENERGY= 649.4 kJ/mol ( -378.0721228 Hartree) Energy+ZPE= 639.2 kJ/mol ZPE= 0.0456576 CONNECTIONS: o TS1110 (696.9) o EQ104 o TS1111 (702.6) o EQ104 o TS1209 (661.8) o EQ118 o TS1318 (649.9) o EQ133 o TS1605 (677.4) o EQ183 o TS1606 (681.7) o EQ183 o TS1607 (1151.4) o EQ492 o TS1608 (935.9) o DDC459 o UDC213 o
[ EQ177 ]
C1 ENERGY= 649.9 kJ/mol ( -378.0719639 Hartree) Energy+ZPE= 639.4 kJ/mol ZPE= 0.0455374 CONNECTIONS: o TS108 (761.5) o EQ7 o TS1203 (719.2) o EQ117 o TS1272 (775.2) o EQ129 o TS1594 (767.0) o EQ174 o TS1595 (768.4) o EQ174 o TS1600 (651.9) o EQ175 o TS1609 (650.0) o EQ177 o TS1610 (675.3) o EQ181 o TS1611 (1255.8) o EQ512 o UDC214 o
[ EQ178 ]
C1 ENERGY= 650.3 kJ/mol ( -378.0717956 Hartree) Energy+ZPE= 640.5 kJ/mol ZPE= 0.0458024 CONNECTIONS: o TS67 (710.5) o EQ4 o TS141 (738.6) o EQ10 o TS1132 (739.6) o EQ107 o TS1291 (1038.2) o EQ130 o TS1575 (761.9) o EQ170 o TS1576 (768.7) o EQ170 o TS1601 (666.2) o EQ175 o TS1602 (671.1) o EQ175 o TS1612 (655.5) o EQ178 o TS1613 (667.9) o EQ181 o TS1614 (817.2) o EQ267 o TS1615 (826.8) o EQ277 o TS1616 (827.9) o EQ277 o TS1617 (775.9) o EQ292 o UDC215 o
[ EQ179 ]
C1 ENERGY= 652.6 kJ/mol ( -378.0709193 Hartree) Energy+ZPE= 637.2 kJ/mol ZPE= 0.0436773 CONNECTIONS: o TS510 (667.3) o EQ45 o TS577 (866.2) o EQ49 o TS602 (1195.1) o EQ50 o TS881 (766.9) o EQ75 o TS1618 (688.7) o EQ182 o TS1619 (696.5) o EQ182 o TS1620 (706.4) o EQ182 o TS1621 (700.4) o EQ184 o TS1622 (666.4) o EQ192 o TS1623 (668.9) o EQ194 o TS1624 (756.0) o EQ225 o TS1625 (912.8) o EQ376 o TS1626 (920.6) o EQ379 o TS1627 (920.5) o EQ383 o TS1628 (967.9) o EQ385 o TS1629 (974.8) o EQ388 o TS1630 (987.5) o EQ422 o TS1631 (1377.6) o EQ561 o TS1632 (722.1) o DDC460 o TS1633 (806.7) o DDC461 o TS1634 (927.3) o DDC462 o TS1635 (931.9) o DDC463
[ EQ180 ]
C1 ENERGY= 654.0 kJ/mol ( -378.0704003 Hartree) Energy+ZPE= 644.7 kJ/mol ZPE= 0.0460026 CONNECTIONS: o TS1096 (820.6) o EQ103 o TS1636 (1118.4) o EQ438 o TS1637 (663.2) o DDC464 o TS1638 (695.8) o DDC465 o TS1639 (741.1) o DDC466 o TS1640 (767.9) o DDC467 o TS1641 (836.7) o DDC468 o UDC216 o
[ EQ181 ]
C1 ENERGY= 654.4 kJ/mol ( -378.0702429 Hartree) Energy+ZPE= 644.2 kJ/mol ZPE= 0.0456586 CONNECTIONS: o TS662 (783.8) o EQ56 o TS1193 (715.5) o EQ116 o TS1596 (767.6) o EQ174 o TS1610 (675.3) o EQ177 o TS1613 (667.9) o EQ178
[ EQ182 ]
C1 ENERGY= 655.4 kJ/mol ( -378.0698575 Hartree) Energy+ZPE= 639.9 kJ/mol ZPE= 0.0436574 CONNECTIONS: o TS603 (668.4) o EQ50 o TS700 (762.1) o EQ60 o TS1618 (688.7) o EQ179 o TS1619 (696.5) o EQ179 o TS1620 (706.4) o EQ179 o TS1642 (664.5) o EQ184 o TS1643 (671.4) o EQ184 o TS1644 (760.5) o EQ217 o TS1645 (910.2) o EQ376 o TS1646 (904.8) o EQ379 o TS1647 (934.8) o EQ384 o TS1648 (1364.7) o EQ499 o TS1649 (933.8) o DDC469
[ EQ183 ]
C1 ENERGY= 656.3 kJ/mol ( -378.0694997 Hartree) Energy+ZPE= 646.4 kJ/mol ZPE= 0.0457726 CONNECTIONS: o TS486 (764.6) o EQ44 o TS1133 (705.9) o EQ107 o TS1134 (708.5) o EQ107 o TS1399 (678.9) o EQ142 o TS1450 (661.1) o EQ151 o TS1605 (677.4) o EQ176 o TS1606 (681.7) o EQ176 o TS1650 (817.8) o DDC470 o UDC217 o
[ EQ184 ]
C1 ENERGY= 660.8 kJ/mol ( -378.0678122 Hartree) Energy+ZPE= 645.3 kJ/mol ZPE= 0.0436511 CONNECTIONS: o TS374 (689.2) o EQ38 o TS452 (921.1) o EQ43 o TS1621 (700.4) o EQ179 o TS1642 (664.5) o EQ182 o TS1643 (671.4) o EQ182 o TS1651 (1001.2) o EQ184 o TS1652 (695.4) o EQ192 o TS1653 (691.9) o EQ194 o TS1654 (918.0) o EQ382 o TS1655 (922.3) o EQ383 o TS1656 (722.4) o DDC471 o TS1657 (1011.9) o DDC472 o TS1658 (1049.1) o DDC473 o UDC218 o
[ EQ185 ]
C1 ENERGY= 663.3 kJ/mol ( -378.0668613 Hartree) Energy+ZPE= 652.5 kJ/mol ZPE= 0.0454307 CONNECTIONS: o TS68 (683.3) o EQ4 o TS69 (697.6) o EQ4 o TS852 (686.5) o EQ73 o TS1078 (691.4) o EQ100 o TS1292 (679.8) o EQ130 o TS1659 (714.8) o EQ188 o TS1660 (720.6) o EQ188 o TS1661 (703.2) o EQ220 o TS1662 (708.7) o EQ220 o TS1663 (821.9) o EQ220 o TS1664 (848.3) o EQ314
[ EQ186 ]
C1 ENERGY= 663.8 kJ/mol ( -378.0666723 Hartree) Energy+ZPE= 648.6 kJ/mol ZPE= 0.0437729 CONNECTIONS: o TS1088 (826.8) o EQ101 o TS1089 (828.6) o EQ101 o TS1177 (824.8) o EQ114 o TS1178 (827.9) o EQ114 o TS1273 (846.0) o EQ129 o TS1274 (856.2) o EQ129 o TS1665 (668.9) o EQ190 o TS1666 (925.7) o EQ190 o TS1667 (678.4) o EQ203 o TS1668 (684.8) o EQ203 o TS1669 (694.2) o EQ212 o TS1670 (713.9) o EQ213 o TS1671 (697.7) o EQ223 o TS1672 (972.9) o EQ425 o TS1673 (1114.4) o EQ460 o TS1674 (665.7) o DDC474 o TS1675 (875.6) o DDC475
[ EQ187 ]
C1 ENERGY= 664.5 kJ/mol ( -378.0664048 Hartree) Energy+ZPE= 648.6 kJ/mol ZPE= 0.0434919 CONNECTIONS: o TS1676 (733.4) o EQ189 o TS1677 (666.0) o EQ193 o TS1678 (664.5) o DDC476 o TS1679 (752.1) o DDC477 o TS1680 (759.8) o DDC478
[ EQ188 ]
C1 ENERGY= 664.6 kJ/mol ( -378.0663588 Hartree) Energy+ZPE= 653.9 kJ/mol ZPE= 0.0454732 CONNECTIONS: o TS6 (685.6) o EQ0 o TS7 (702.9) o EQ0 o TS1148 (702.8) o EQ111 o TS1229 (673.2) o EQ123 o TS1659 (714.8) o EQ185 o TS1660 (720.6) o EQ185 o TS1681 (721.2) o EQ279 o TS1682 (863.1) o EQ307 o TS1683 (848.4) o EQ312 o TS1684 (685.5) o DDC479
[ EQ189 ]
C2h ENERGY= 664.7 kJ/mol ( -378.0663132 Hartree) Energy+ZPE= 647.8 kJ/mol ZPE= 0.0431069 CONNECTIONS: o TS1194 (708.0) o EQ116 o TS1676 (733.4) o EQ187 o TS1685 (665.3) o DDC480 o TS1686 (668.3) o DDC481 o TS1687 (739.8) o DDC482 o TS1688 (755.6) o DDC483 o TS1689 (811.2) o DDC484
[ EQ190 ]
C1 ENERGY= 665.0 kJ/mol ( -378.0662124 Hartree) Energy+ZPE= 649.9 kJ/mol ZPE= 0.0438085 CONNECTIONS: o TS1079 (842.8) o EQ100 o TS1275 (848.4) o EQ129 o TS1665 (668.9) o EQ186 o TS1666 (925.7) o EQ186 o TS1690 (679.1) o EQ198 o TS1691 (680.7) o EQ198 o TS1692 (693.0) o EQ216 o TS1693 (979.9) o EQ425 o TS1694 (667.1) o DDC485 o TS3900 (946.5) o xx o UDC219 o
[ EQ191 ]
Cs ENERGY= 665.3 kJ/mol ( -378.0660884 Hartree) Energy+ZPE= 658.7 kJ/mol ZPE= 0.0470230 CONNECTIONS: o TS333 (688.9) o EQ33 o TS1695 (683.3) o EQ219
[ EQ192 ]
C1 ENERGY= 665.4 kJ/mol ( -378.0660436 Hartree) Energy+ZPE= 649.7 kJ/mol ZPE= 0.0435769 CONNECTIONS: o TS405 (689.5) o EQ40 o TS1622 (666.4) o EQ179 o TS1652 (695.4) o EQ184 o TS1696 (670.4) o EQ194 o TS1697 (754.9) o DDC486 o TS1698 (840.1) o DDC487 o UDC220 o
[ EQ193 ]
C1 ENERGY= 665.9 kJ/mol ( -378.0658544 Hartree) Energy+ZPE= 650.5 kJ/mol ZPE= 0.0436994 CONNECTIONS: o TS1677 (666.0) o EQ187 o TS1699 (666.0) o DDC488 o TS1700 (760.4) o DDC489 o TS1701 (805.0) o DDC490
[ EQ194 ]
C1 ENERGY= 668.7 kJ/mol ( -378.0647895 Hartree) Energy+ZPE= 652.9 kJ/mol ZPE= 0.0435302 CONNECTIONS: o TS453 (918.1) o EQ43 o TS1623 (668.9) o EQ179 o TS1653 (691.9) o EQ184 o TS1696 (670.4) o EQ192
[ EQ195 ]
Cs ENERGY= 668.8 kJ/mol ( -378.0647504 Hartree) Energy+ZPE= 651.3 kJ/mol ZPE= 0.0428698 CONNECTIONS: o TS224 (761.9) o EQ23 o TS853 (741.3) o EQ73 o TS1297 (746.6) o EQ131 o TS1702 (995.3) o EQ195 o TS1703 (707.0) o EQ196 o TS1704 (767.3) o EQ205 o TS1705 (1003.3) o EQ206 o TS1706 (699.7) o EQ210 o TS1707 (811.7) o EQ253 o TS1708 (822.0) o EQ265 o TS1709 (997.6) o EQ398 o TS1710 (992.9) o EQ428 o TS1711 (767.2) o DDC491 o TS1712 (778.2) o DDC492 o UDC221 o
[ EQ196 ]
Cs ENERGY= 670.9 kJ/mol ( -378.0639380 Hartree) Energy+ZPE= 651.6 kJ/mol ZPE= 0.0422086 CONNECTIONS: o TS1703 (707.0) o EQ195 o TS1713 (765.8) o EQ221 o TS1714 (671.7) o DDC493 o TS1715 (679.5) o DDC494 o TS1716 (708.9) o DDC495 o TS1717 (719.9) o DDC496
[ EQ197 ]
Cs ENERGY= 671.9 kJ/mol ( -378.0635762 Hartree) Energy+ZPE= 656.1 kJ/mol ZPE= 0.0435381 CONNECTIONS: o TS231 (764.3) o EQ24 o TS232 (767.8) o EQ24 o TS1276 (743.2) o EQ129 o TS1718 (681.8) o EQ205 o TS1719 (705.0) o EQ221 o TS1720 (813.8) o EQ256 o TS1721 (819.5) o EQ266 o TS1722 (824.5) o EQ275 o TS1723 (830.6) o EQ283 o TS1724 (1002.0) o EQ403 o TS1725 (1024.4) o EQ403 o TS1726 (1001.6) o EQ418 o TS1727 (699.9) o DDC497 o TS1728 (739.6) o DDC498 o TS1729 (770.0) o DDC499 o TS1730 (776.9) o DDC500 o UDC222 o o UDC223 o
[ EQ198 ]
C1 ENERGY= 673.8 kJ/mol ( -378.0628343 Hartree) Energy+ZPE= 657.9 kJ/mol ZPE= 0.0435031 CONNECTIONS: o TS1149 (837.5) o EQ111 o TS1690 (679.1) o EQ190 o TS1691 (680.7) o EQ190 o TS1731 (680.9) o EQ203 o TS1732 (702.7) o EQ218 o TS1733 (936.1) o EQ390 o TS1734 (679.7) o DDC501 o TS1735 (920.5) o DDC502
[ EQ199 ]
Cs ENERGY= 676.4 kJ/mol ( -378.0618597 Hartree) Energy+ZPE= 664.6 kJ/mol ZPE= 0.0450716 CONNECTIONS: o TS831 (698.9) o EQ72 o TS1239 (759.5) o EQ124 o TS1736 (762.0) o EQ207 o TS1737 (798.7) o EQ214 o TS1738 (740.3) o EQ286 o TS1739 (1040.9) o EQ398 o UDC224 o o UDC225 o o UDC226 o
[ EQ200 ]
C1 ENERGY= 676.7 kJ/mol ( -378.0617430 Hartree) Energy+ZPE= 663.0 kJ/mol ZPE= 0.0443304 CONNECTIONS: o TS124 (693.0) o EQ8 o TS682 (838.6) o EQ58 o TS1481 (828.6) o EQ155 o TS1740 (685.7) o EQ200 o TS1741 (682.9) o EQ211 o TS1742 (780.0) o EQ243 o TS1743 (850.2) o EQ328 o TS1744 (689.8) o DDC503 o TS1745 (697.8) o DDC504 o TS1746 (851.5) o DDC505 o TS1747 (853.3) o DDC506
[ EQ201 ]
C1 ENERGY= 676.7 kJ/mol ( -378.0617317 Hartree) Energy+ZPE= 663.9 kJ/mol ZPE= 0.0446760 CONNECTIONS: o TS454 (811.3) o EQ43 o TS892 (682.6) o EQ76 o TS1472 (696.9) o EQ154 o TS1525 (702.4) o EQ163 o TS1748 (680.2) o EQ204 o TS1749 (685.3) o EQ204 o TS1750 (680.6) o DDC507 o UDC227 o
[ EQ202 ]
C1 ENERGY= 676.8 kJ/mol ( -378.0617059 Hartree) Energy+ZPE= 667.4 kJ/mol ZPE= 0.0459587 CONNECTIONS: o TS911 (692.2) o EQ78 o TS1169 (702.3) o EQ113 o TS1751 (684.9) o EQ222 o TS1752 (685.1) o EQ222 o TS1753 (693.1) o EQ227 o TS1754 (1010.1) o EQ389 o TS1755 (994.6) o DDC508
[ EQ203 ]
C1 ENERGY= 677.8 kJ/mol ( -378.0613069 Hartree) Energy+ZPE= 661.2 kJ/mol ZPE= 0.0432255 CONNECTIONS: o TS1667 (678.4) o EQ186 o TS1668 (684.8) o EQ186 o TS1731 (680.9) o EQ198 o TS1756 (942.7) o EQ391 o TS1757 (680.3) o DDC509
[ EQ204 ]
C1 ENERGY= 678.6 kJ/mol ( -378.0610315 Hartree) Energy+ZPE= 665.5 kJ/mol ZPE= 0.0445599 CONNECTIONS: o TS893 (679.8) o EQ76 o TS1130 (685.4) o EQ106 o TS1534 (704.8) o EQ164 o TS1553 (707.3) o EQ166 o TS1748 (680.2) o EQ201 o TS1749 (685.3) o EQ201
[ EQ205 ]
Cs ENERGY= 678.9 kJ/mol ( -378.0608997 Hartree) Energy+ZPE= 663.2 kJ/mol ZPE= 0.0435658 CONNECTIONS: o TS903 (832.3) o EQ77 o TS1704 (767.3) o EQ195 o TS1718 (681.8) o EQ197 o TS1758 (992.6) o EQ205 o TS1759 (985.7) o EQ424 o TS1760 (780.2) o DDC510 o TS1761 (867.7) o DDC511 o UDC228 o
[ EQ206 ]
C1 ENERGY= 680.1 kJ/mol ( -378.0604292 Hartree) Energy+ZPE= 667.8 kJ/mol ZPE= 0.0448494 CONNECTIONS: o TS109 (687.0) o EQ7 o TS110 (726.5) o EQ7 o TS538 (720.8) o EQ47 o TS854 (685.2) o EQ73 o TS1090 (689.6) o EQ101 o TS1305 (913.6) o EQ132 o TS1330 (901.6) o EQ134 o TS1705 (1003.3) o EQ195 o TS1762 (697.9) o EQ215 o TS1763 (699.1) o EQ215 o TS1764 (823.6) o EQ215 o TS1765 (825.4) o EQ216 o TS1766 (840.9) o EQ313 o TS1767 (910.3) o EQ314 o TS1768 (731.5) o DDC512
[ EQ207 ]
Cs ENERGY= 680.5 kJ/mol ( -378.0602763 Hartree) Energy+ZPE= 670.4 kJ/mol ZPE= 0.0457022 CONNECTIONS: o TS99 (700.4) o EQ6 o TS1250 (762.4) o EQ127 o TS1736 (762.0) o EQ199 o TS1769 (799.4) o EQ209 o TS1770 (732.7) o EQ254 o TS1771 (885.6) o EQ293 o TS1772 (1044.8) o EQ403 o UDC229 o o UDC230 o o UDC231 o
[ EQ208 ]
C1 ENERGY= 680.8 kJ/mol ( -378.0601741 Hartree) Energy+ZPE= 666.7 kJ/mol ZPE= 0.0441581 CONNECTIONS: o TS578 (697.3) o EQ49 o TS1500 (710.9) o EQ159 o TS1773 (730.2) o EQ258 o TS1774 (683.4) o DDC513 o TS1775 (684.0) o DDC514 o TS1776 (694.0) o DDC515 o TS1777 (732.0) o DDC516
[ EQ209 ]
Cs ENERGY= 681.3 kJ/mol ( -378.0599780 Hartree) Energy+ZPE= 670.1 kJ/mol ZPE= 0.0452685 CONNECTIONS: o TS1251 (727.8) o EQ127 o TS1769 (799.4) o EQ207 o TS1778 (762.9) o EQ214 o TS1779 (703.6) o EQ244 o TS1780 (737.9) o EQ252 o TS1781 (799.7) o EQ256 o TS1782 (1452.1) o EQ566 o UDC232 o o UDC233 o o UDC234 o o UDC235 o
[ EQ210 ]
C1 ENERGY= 681.4 kJ/mol ( -378.0599409 Hartree) Energy+ZPE= 664.4 kJ/mol ZPE= 0.0430544 CONNECTIONS: o TS1706 (699.7) o EQ195 o TS1783 (766.0) o EQ229 o TS1784 (826.2) o EQ270 o TS1785 (814.0) o EQ282 o TS1786 (686.7) o DDC517 o TS1787 (711.6) o DDC518 o TS1788 (810.0) o DDC519
[ EQ211 ]
Cs ENERGY= 681.8 kJ/mol ( -378.0597937 Hartree) Energy+ZPE= 668.0 kJ/mol ZPE= 0.0442945 CONNECTIONS: o TS1488 (828.7) o EQ156 o TS1741 (682.9) o EQ200 o TS1789 (776.7) o EQ226 o TS1790 (702.5) o EQ234 o UDC236 o
[ EQ212 ]
C1 ENERGY= 681.9 kJ/mol ( -378.0597742 Hartree) Energy+ZPE= 667.7 kJ/mol ZPE= 0.0441295 CONNECTIONS: o TS8 (821.0) o EQ0 o TS1669 (694.2) o EQ186 o TS1791 (1029.3) o EQ218 o TS1792 (685.3) o EQ224 o TS1793 (690.0) o EQ233 o TS1794 (692.1) o EQ233 o TS1795 (864.3) o EQ313 o TS1796 (699.6) o DDC520 o UDC237 o
[ EQ213 ]
C1 ENERGY= 681.9 kJ/mol ( -378.0597499 Hartree) Energy+ZPE= 667.2 kJ/mol ZPE= 0.0439536 CONNECTIONS: o TS1670 (713.9) o EQ186 o TS1797 (1035.6) o EQ213 o TS1798 (683.6) o EQ216 o TS1799 (686.2) o EQ218 o TS1800 (692.7) o EQ218 o TS1801 (687.6) o EQ224 o TS1802 (854.9) o EQ313 o TS1803 (693.7) o DDC521 o UDC238 o
[ EQ214 ]
Cs ENERGY= 682.6 kJ/mol ( -378.0594938 Hartree) Energy+ZPE= 669.5 kJ/mol ZPE= 0.0445645 CONNECTIONS: o TS1240 (728.8) o EQ124 o TS1737 (798.7) o EQ199 o TS1778 (762.9) o EQ209 o TS1804 (704.7) o EQ248 o TS1805 (801.2) o EQ253 o TS1806 (746.8) o EQ287 o TS1807 (797.1) o DDC522 o TS1808 (802.6) o DDC523 o UDC239 o o UDC240 o o UDC241 o
[ EQ215 ]
C1 ENERGY= 682.7 kJ/mol ( -378.0594503 Hartree) Energy+ZPE= 671.0 kJ/mol ZPE= 0.0451060 CONNECTIONS: o TS83 (692.0) o EQ5 o TS539 (722.2) o EQ47 o TS855 (696.0) o EQ73 o TS946 (1041.2) o EQ81 o TS1762 (697.9) o EQ206 o TS1763 (699.1) o EQ206 o TS1764 (823.6) o EQ206 o TS1809 (727.3) o EQ257 o TS1810 (729.3) o EQ257 o TS1811 (831.6) o EQ313 o TS1812 (900.6) o EQ314
[ EQ216 ]
C1 ENERGY= 682.8 kJ/mol ( -378.0594062 Hartree) Energy+ZPE= 668.1 kJ/mol ZPE= 0.0439341 CONNECTIONS: o TS1331 (852.5) o EQ134 o TS1692 (693.0) o EQ190 o TS1765 (825.4) o EQ206 o TS1798 (683.6) o EQ213 o TS1813 (701.5) o EQ224 o TS1814 (690.4) o EQ235 o TS1815 (885.7) o DDC524 o UDC242 o
[ EQ217 ]
C1 ENERGY= 682.9 kJ/mol ( -378.0593696 Hartree) Energy+ZPE= 673.3 kJ/mol ZPE= 0.0458882 CONNECTIONS: o TS455 (690.7) o EQ43 o TS727 (706.2) o EQ62 o TS1644 (760.5) o EQ182 o TS1816 (796.3) o EQ217 o TS1817 (698.3) o EQ230 o TS1818 (715.5) o EQ237 o TS1819 (716.9) o EQ239 o TS1820 (1047.3) o EQ447 o TS1821 (1073.1) o EQ447 o TS1822 (1018.7) o EQ449 o TS1823 (1064.6) o EQ459 o TS1824 (801.1) o DDC525 o UDC243 o o UDC244 o
[ EQ218 ]
C1 ENERGY= 683.1 kJ/mol ( -378.0592909 Hartree) Energy+ZPE= 668.7 kJ/mol ZPE= 0.0440448 CONNECTIONS: o TS84 (821.7) o EQ5 o TS1732 (702.7) o EQ198 o TS1791 (1029.3) o EQ212 o TS1799 (686.2) o EQ213 o TS1800 (692.7) o EQ213 o TS1825 (690.5) o EQ223 o TS1826 (711.0) o EQ223 o TS1827 (692.3) o EQ233 o TS1828 (690.5) o EQ235 o TS1829 (689.3) o EQ236 o TS1830 (850.7) o EQ307 o TS1831 (1116.1) o EQ475 o TS1832 (692.0) o DDC526 o TS1833 (1109.3) o DDC527
[ EQ219 ]
Cs ENERGY= 683.3 kJ/mol ( -378.0592382 Hartree) Energy+ZPE= 675.7 kJ/mol ZPE= 0.0466651 CONNECTIONS: o TS1695 (683.3) o EQ191 o TS1834 (744.1) o DDC528
[ EQ220 ]
C1 ENERGY= 684.2 kJ/mol ( -378.0588851 Hartree) Energy+ZPE= 671.9 kJ/mol ZPE= 0.0448567 CONNECTIONS: o TS142 (698.7) o EQ10 o TS856 (692.1) o EQ73 o TS1080 (701.6) o EQ100 o TS1366 (912.9) o EQ139 o TS1661 (703.2) o EQ185 o TS1662 (708.7) o EQ185 o TS1663 (821.9) o EQ185 o TS1835 (823.9) o EQ220 o TS1836 (833.3) o EQ224 o TS1837 (732.4) o EQ279 o TS1838 (868.9) o EQ321 o TS1839 (736.6) o DDC529 o TS1840 (740.8) o DDC530
[ EQ221 ]
C1 ENERGY= 684.4 kJ/mol ( -378.0588150 Hartree) Energy+ZPE= 666.7 kJ/mol ZPE= 0.0428066 CONNECTIONS: o TS894 (833.0) o EQ76 o TS1713 (765.8) o EQ196 o TS1719 (705.0) o EQ197 o TS1841 (684.4) o EQ221 o TS1842 (692.9) o EQ238 o TS1843 (1005.5) o EQ238 o TS1844 (696.1) o EQ246 o TS1845 (826.5) o EQ266 o TS1846 (1019.4) o EQ275 o TS1847 (1017.1) o EQ418 o TS1848 (1017.5) o EQ418 o TS1849 (1000.2) o EQ433 o TS1850 (1032.0) o EQ433 o TS1851 (716.9) o DDC531 o TS1852 (824.9) o DDC532 o UDC245 o o UDC246 o
[ EQ222 ]
C1 ENERGY= 684.4 kJ/mol ( -378.0587899 Hartree) Energy+ZPE= 673.3 kJ/mol ZPE= 0.0453147 CONNECTIONS: o TS1170 (700.7) o EQ113 o TS1751 (684.9) o EQ202 o TS1752 (685.1) o EQ202 o TS1853 (686.2) o EQ227 o TS1854 (1034.3) o EQ388
[ EQ223 ]
C1 ENERGY= 684.5 kJ/mol ( -378.0587801 Hartree) Energy+ZPE= 670.4 kJ/mol ZPE= 0.0441812 CONNECTIONS: o TS1367 (859.9) o EQ139 o TS1671 (697.7) o EQ186 o TS1825 (690.5) o EQ218 o TS1826 (711.0) o EQ218 o TS1855 (689.7) o EQ233 o TS1856 (1015.6) o EQ390 o TS1857 (1119.0) o EQ472 o TS1858 (872.7) o DDC533 o TS1859 (915.2) o DDC534
[ EQ224 ]
C1 ENERGY= 684.7 kJ/mol ( -378.0586880 Hartree) Energy+ZPE= 669.9 kJ/mol ZPE= 0.0438938 CONNECTIONS: o TS1368 (848.4) o EQ139 o TS1792 (685.3) o EQ212 o TS1801 (687.6) o EQ213 o TS1813 (701.5) o EQ216 o TS1836 (833.3) o EQ220 o UDC247 o
[ EQ225 ]
C1 ENERGY= 684.8 kJ/mol ( -378.0586608 Hartree) Energy+ZPE= 675.6 kJ/mol ZPE= 0.0460555 CONNECTIONS: o TS718 (705.4) o EQ61 o TS728 (762.6) o EQ62 o TS799 (749.9) o EQ70 o TS1624 (756.0) o EQ179 o TS1860 (709.7) o EQ230 o TS1861 (691.8) o EQ231 o TS1862 (713.2) o EQ237 o TS1863 (775.5) o DDC535 o TS1864 (951.1) o DDC536 o UDC248 o o UDC249 o o UDC250 o
[ EQ226 ]
Cs ENERGY= 685.0 kJ/mol ( -378.0585863 Hartree) Energy+ZPE= 670.7 kJ/mol ZPE= 0.0441004 CONNECTIONS: o TS100 (780.0) o EQ6 o TS101 (790.9) o EQ6 o TS1543 (831.6) o EQ165 o TS1789 (776.7) o EQ211 o TS1865 (704.2) o EQ228 o TS1866 (693.2) o EQ243 o TS1867 (698.6) o DDC537 o TS1868 (828.9) o DDC538
[ EQ227 ]
C1 ENERGY= 685.1 kJ/mol ( -378.0585226 Hartree) Energy+ZPE= 675.2 kJ/mol ZPE= 0.0457883 CONNECTIONS: o TS947 (1023.9) o EQ81 o TS1065 (701.3) o EQ98 o TS1753 (693.1) o EQ202 o TS1853 (686.2) o EQ222 o TS1869 (693.5) o EQ227 o TS1870 (1008.4) o DDC539
[ EQ228 ]
Cs ENERGY= 685.4 kJ/mol ( -378.0584152 Hartree) Energy+ZPE= 670.4 kJ/mol ZPE= 0.0438161 CONNECTIONS: o TS158 (777.1) o EQ11 o TS159 (792.7) o EQ11 o TS1865 (704.2) o EQ226 o TS1871 (784.0) o EQ234 o TS1872 (708.5) o EQ243 o TS1873 (707.3) o EQ262 o TS1874 (873.4) o EQ334 o TS1875 (708.3) o DDC540 o TS1876 (708.8) o DDC541 o TS1877 (789.9) o DDC542 o TS1878 (832.4) o DDC543
[ EQ229 ]
C1 ENERGY= 685.5 kJ/mol ( -378.0584070 Hartree) Energy+ZPE= 670.3 kJ/mol ZPE= 0.0437422 CONNECTIONS: o TS1783 (766.0) o EQ210 o TS1879 (685.7) o EQ229 o TS1880 (815.3) o EQ284 o TS1881 (688.7) o DDC544 o TS1882 (716.4) o DDC545 o TS1883 (719.8) o DDC546 o TS1884 (774.2) o DDC547 o TS1885 (813.3) o DDC548
[ EQ230 ]
C1 ENERGY= 685.9 kJ/mol ( -378.0582399 Hartree) Energy+ZPE= 676.7 kJ/mol ZPE= 0.0460429 CONNECTIONS: o TS579 (701.8) o EQ49 o TS741 (710.1) o EQ63 o TS800 (768.6) o EQ70 o TS1817 (698.3) o EQ217 o TS1860 (709.7) o EQ225 o TS1886 (691.0) o EQ239 o TS1887 (786.3) o DDC549 o UDC251 o o UDC252 o
[ EQ231 ]
C1 ENERGY= 686.4 kJ/mol ( -378.0580593 Hartree) Energy+ZPE= 677.1 kJ/mol ZPE= 0.0460218 CONNECTIONS: o TS552 (747.1) o EQ48 o TS719 (710.4) o EQ61 o TS742 (708.1) o EQ63 o TS1861 (691.8) o EQ225 o TS1888 (701.9) o EQ237 o TS1889 (784.0) o DDC550 o UDC253 o
[ EQ232 ]
C1 ENERGY= 686.5 kJ/mol ( -378.0579966 Hartree) Energy+ZPE= 671.6 kJ/mol ZPE= 0.0438889 CONNECTIONS: o TS1416 (717.6) o EQ145 o TS1489 (707.7) o EQ156 o TS1890 (686.6) o DDC551
[ EQ233 ]
C1 ENERGY= 687.4 kJ/mol ( -378.0576683 Hartree) Energy+ZPE= 672.3 kJ/mol ZPE= 0.0437949 CONNECTIONS: o TS1793 (690.0) o EQ212 o TS1794 (692.1) o EQ212 o TS1827 (692.3) o EQ218 o TS1855 (689.7) o EQ223 o TS1891 (1028.4) o EQ233 o TS1892 (860.3) o EQ307 o TS1893 (698.8) o DDC552 o TS1894 (928.5) o DDC553 o TS1895 (993.6) o DDC554 o UDC254 o
[ EQ234 ]
Cs ENERGY= 687.7 kJ/mol ( -378.0575493 Hartree) Energy+ZPE= 672.6 kJ/mol ZPE= 0.0437850 CONNECTIONS: o TS160 (793.4) o EQ11 o TS1790 (702.5) o EQ211 o TS1871 (784.0) o EQ228 o TS1896 (876.4) o EQ331 o TS1897 (689.9) o DDC555 o TS1898 (843.2) o DDC556 o UDC255 o
[ EQ235 ]
C1 ENERGY= 688.8 kJ/mol ( -378.0571183 Hartree) Energy+ZPE= 674.5 kJ/mol ZPE= 0.0440905 CONNECTIONS: o TS1332 (859.5) o EQ134 o TS1544 (924.6) o EQ165 o TS1814 (690.4) o EQ216 o TS1828 (690.5) o EQ218 o TS1899 (690.0) o EQ236 o TS1900 (817.4) o DDC557
[ EQ236 ]
C1 ENERGY= 689.3 kJ/mol ( -378.0569526 Hartree) Energy+ZPE= 673.7 kJ/mol ZPE= 0.0436051 CONNECTIONS: o TS1829 (689.3) o EQ218 o TS1899 (690.0) o EQ235 o TS1901 (1012.8) o EQ391
[ EQ237 ]
C1 ENERGY= 690.4 kJ/mol ( -378.0565384 Hartree) Energy+ZPE= 681.0 kJ/mol ZPE= 0.0459747 CONNECTIONS: o TS553 (700.3) o EQ48 o TS748 (711.3) o EQ64 o TS1818 (715.5) o EQ217 o TS1862 (713.2) o EQ225 o TS1888 (701.9) o EQ231 o UDC256 o o UDC257 o
[ EQ238 ]
C1 ENERGY= 690.6 kJ/mol ( -378.0564624 Hartree) Energy+ZPE= 672.9 kJ/mol ZPE= 0.0427904 CONNECTIONS: o TS1842 (692.9) o EQ221 o TS1843 (1005.5) o EQ221 o TS1902 (1000.3) o EQ433 o TS1903 (721.5) o DDC558 o TS1904 (772.4) o DDC559
[ EQ239 ]
C1 ENERGY= 691.0 kJ/mol ( -378.0563104 Hartree) Energy+ZPE= 681.1 kJ/mol ZPE= 0.0457857 CONNECTIONS: o TS743 (709.7) o EQ63 o TS749 (777.3) o EQ64 o TS1819 (716.9) o EQ217 o TS1886 (691.0) o EQ230 o TS1905 (780.0) o DDC560 o TS1906 (861.5) o DDC561 o UDC258 o o UDC259 o
[ EQ240 ]
Cs ENERGY= 691.2 kJ/mol ( -378.0561984 Hartree) Energy+ZPE= 679.9 kJ/mol ZPE= 0.0452379 CONNECTIONS: o TS1907 (1141.0) o EQ245 o TS1908 (710.3) o DDC562 o TS1909 (722.4) o DDC563
[ EQ241 ]
C1 ENERGY= 691.5 kJ/mol ( -378.0560849 Hartree) Energy+ZPE= 672.3 kJ/mol ZPE= 0.0422467 CONNECTIONS: o TS857 (695.1) o EQ73 o TS988 (726.7) o EQ86 o TS1910 (703.9) o EQ242 o TS1911 (704.0) o EQ242 o TS1912 (901.1) o EQ352 o TS1913 (695.5) o DDC564 o TS1914 (744.9) o DDC565
[ EQ242 ]
C1 ENERGY= 691.6 kJ/mol ( -378.0560831 Hartree) Energy+ZPE= 672.5 kJ/mol ZPE= 0.0422834 CONNECTIONS: o TS858 (692.1) o EQ73 o TS1910 (703.9) o EQ241 o TS1911 (704.0) o EQ241 o TS1915 (695.3) o DDC566
[ EQ243 ]
C1 ENERGY= 692.3 kJ/mol ( -378.0557929 Hartree) Energy+ZPE= 677.5 kJ/mol ZPE= 0.0439198 CONNECTIONS: o TS1473 (838.7) o EQ154 o TS1742 (780.0) o EQ200 o TS1866 (693.2) o EQ226 o TS1872 (708.5) o EQ228 o TS1916 (744.1) o DDC567 o TS1917 (860.4) o DDC568 o TS3901 (865.9) o xx
[ EQ244 ]
C1 ENERGY= 693.3 kJ/mol ( -378.0554354 Hartree) Energy+ZPE= 681.6 kJ/mol ZPE= 0.0450750 CONNECTIONS: o TS646 (833.0) o EQ55 o TS801 (762.1) o EQ70 o TS1033 (848.2) o EQ92 o TS1360 (737.1) o EQ137 o TS1779 (703.6) o EQ209 o TS1918 (694.9) o EQ244 o TS1919 (776.1) o EQ248 o TS1920 (777.4) o EQ248 o TS1921 (726.3) o EQ264 o TS1922 (812.2) o EQ273 o TS1923 (1459.0) o EQ562 o UDC260 o
[ EQ245 ]
Cs ENERGY= 693.4 kJ/mol ( -378.0553889 Hartree) Energy+ZPE= 685.9 kJ/mol ZPE= 0.0466724 CONNECTIONS: o TS1907 (1141.0) o EQ240 o TS1924 (1025.3) o EQ245 o TS1925 (836.4) o EQ318 o TS1926 (861.8) o EQ320 o TS1927 (982.8) o EQ427 o TS1928 (1032.6) o EQ442 o TS1929 (1042.2) o EQ447 o TS1930 (789.8) o DDC569 o TS1931 (864.9) o DDC570 o TS1932 (871.3) o DDC571 o TS1933 (1066.3) o DDC572 o TS1934 (1096.5) o DDC573 o UDC261 o
[ EQ246 ]
C1 ENERGY= 695.7 kJ/mol ( -378.0545036 Hartree) Energy+ZPE= 675.9 kJ/mol ZPE= 0.0419944 CONNECTIONS: o TS1844 (696.1) o EQ221 o TS1935 (695.8) o DDC574 o TS1936 (697.7) o DDC575
[ EQ247 ]
Cs ENERGY= 696.2 kJ/mol ( -378.0543151 Hartree) Energy+ZPE= 686.5 kJ/mol ZPE= 0.0458551 CONNECTIONS: o TS1937 (1001.5) o EQ441 o TS1938 (812.0) o DDC576 o TS1939 (818.8) o DDC577 o TS1940 (818.9) o DDC578 o TS1941 (823.6) o DDC579 o TS1942 (827.8) o DDC580 o TS1943 (828.3) o DDC581 o TS1944 (841.4) o DDC582 o TS1945 (847.5) o DDC583 o TS1946 (928.8) o DDC584 o TS1947 (982.6) o DDC585 o TS1948 (1013.4) o DDC586 o UDC262 o o UDC263 o
[ EQ248 ]
C1 ENERGY= 697.1 kJ/mol ( -378.0539690 Hartree) Energy+ZPE= 683.2 kJ/mol ZPE= 0.0442617 CONNECTIONS: o TS240 (920.0) o EQ26 o TS779 (765.8) o EQ68 o TS832 (815.1) o EQ72 o TS1363 (741.9) o EQ138 o TS1804 (704.7) o EQ214 o TS1919 (776.1) o EQ244 o TS1920 (777.4) o EQ244 o TS1949 (698.6) o EQ248 o TS1950 (855.2) o EQ264 o TS1951 (737.7) o EQ269 o TS1952 (813.1) o EQ270 o TS1953 (814.2) o DDC587
[ EQ249 ]
C1 ENERGY= 697.2 kJ/mol ( -378.0539288 Hartree) Energy+ZPE= 677.0 kJ/mol ZPE= 0.0418686 CONNECTIONS: o TS1954 (703.2) o EQ249 o TS1955 (697.6) o DDC588 o TS1956 (697.6) o DDC589
[ EQ250 ]
C1 ENERGY= 697.8 kJ/mol ( -378.0537036 Hartree) Energy+ZPE= 685.4 kJ/mol ZPE= 0.0448075 CONNECTIONS: o TS948 (729.4) o EQ81 o TS1957 (752.5) o EQ299 o TS1958 (765.3) o EQ299 o TS1959 (925.4) o EQ321 o TS1960 (700.2) o DDC590 o TS1961 (746.9) o DDC591 o TS1962 (812.9) o DDC592 o TS3902 (749.3) o xx o UDC264 o
[ EQ251 ]
Cs ENERGY= 697.9 kJ/mol ( -378.0536617 Hartree) Energy+ZPE= 689.8 kJ/mol ZPE= 0.0464805 CONNECTIONS: o TS802 (751.9) o EQ70 o TS1963 (706.1) o EQ251 o TS1964 (725.6) o EQ263 o TS1965 (839.8) o EQ263 o TS1966 (785.3) o EQ312 o TS1967 (720.1) o DDC593 o TS1968 (836.3) o DDC594 o TS1969 (840.5) o DDC595 o TS1970 (841.2) o DDC596 o TS1971 (849.6) o DDC597 o TS1972 (860.1) o DDC598 o UDC265 o
[ EQ252 ]
C1 ENERGY= 698.8 kJ/mol ( -378.0533038 Hartree) Energy+ZPE= 686.5 kJ/mol ZPE= 0.0448472 CONNECTIONS: o TS266 (921.4) o EQ29 o TS1003 (850.0) o EQ87 o TS1385 (751.8) o EQ140 o TS1780 (737.9) o EQ209 o TS1973 (822.4) o EQ254 o TS1974 (710.6) o EQ264 o TS1975 (782.0) o EQ287 o TS1976 (960.4) o DDC599 o UDC266 o o UDC267 o
[ EQ253 ]
Cs ENERGY= 700.0 kJ/mol ( -378.0528605 Hartree) Energy+ZPE= 684.8 kJ/mol ZPE= 0.0437708 CONNECTIONS: o TS225 (939.0) o EQ23 o TS1091 (774.2) o EQ101 o TS1306 (782.5) o EQ132 o TS1707 (811.7) o EQ195 o TS1805 (801.2) o EQ214 o TS1977 (1005.0) o EQ253 o TS1978 (713.3) o EQ265 o TS1979 (730.7) o EQ270 o TS1980 (977.0) o EQ398 o TS1981 (736.6) o DDC600 o TS1982 (805.6) o DDC601
[ EQ254 ]
C1 ENERGY= 700.8 kJ/mol ( -378.0525618 Hartree) Energy+ZPE= 689.2 kJ/mol ZPE= 0.0451459 CONNECTIONS: o TS102 (707.2) o EQ6 o TS1386 (782.5) o EQ140 o TS1770 (732.7) o EQ207 o TS1973 (822.4) o EQ252 o TS1983 (783.5) o EQ286 o TS1984 (915.6) o EQ315 o TS1985 (1061.2) o EQ418 o TS1986 (949.6) o DDC602 o UDC268 o o UDC269 o
[ EQ255 ]
C1 ENERGY= 701.0 kJ/mol ( -378.0524905 Hartree) Energy+ZPE= 684.5 kJ/mol ZPE= 0.0432528 CONNECTIONS: o TS1987 (701.0) o DDC603 o TS1988 (731.2) o DDC604 o TS1989 (734.0) o DDC605
[ EQ256 ]
Cs ENERGY= 701.0 kJ/mol ( -378.0524771 Hartree) Energy+ZPE= 687.8 kJ/mol ZPE= 0.0445168 CONNECTIONS: o TS212 (941.1) o EQ21 o TS1017 (852.6) o EQ89 o TS1179 (770.8) o EQ114 o TS1333 (779.1) o EQ134 o TS1720 (813.8) o EQ197 o TS1781 (799.7) o EQ209 o TS1990 (714.4) o EQ266 o TS1991 (729.7) o EQ273 o TS1992 (734.0) o EQ275 o TS1993 (980.5) o EQ403 o TS1994 (1461.5) o EQ565 o TS1995 (825.3) o DDC606 o UDC270 o
[ EQ257 ]
C1 ENERGY= 701.2 kJ/mol ( -378.0523897 Hartree) Energy+ZPE= 689.3 kJ/mol ZPE= 0.0450042 CONNECTIONS: o TS70 (737.1) o EQ4 o TS580 (743.9) o EQ49 o TS1150 (713.3) o EQ111 o TS1809 (727.3) o EQ215 o TS1810 (729.3) o EQ215 o TS1996 (703.5) o EQ259 o TS1997 (702.0) o DDC607
[ EQ258 ]
C1 ENERGY= 701.4 kJ/mol ( -378.0523301 Hartree) Energy+ZPE= 685.9 kJ/mol ZPE= 0.0436489 CONNECTIONS: o TS540 (714.2) o EQ47 o TS1773 (730.2) o EQ208 o TS1998 (868.4) o EQ322 o TS1999 (934.9) o EQ331 o TS2000 (701.5) o DDC608 o TS2001 (726.7) o DDC609
[ EQ259 ]
C1 ENERGY= 701.7 kJ/mol ( -378.0522353 Hartree) Energy+ZPE= 690.1 kJ/mol ZPE= 0.0451133 CONNECTIONS: o TS71 (710.1) o EQ4 o TS1996 (703.5) o EQ257 o TS2002 (813.7) o EQ307 o TS2003 (707.7) o DDC610 o TS2004 (710.5) o DDC611
[ EQ260 ]
C1 ENERGY= 702.0 kJ/mol ( -378.0520959 Hartree) Energy+ZPE= 691.2 kJ/mol ZPE= 0.0454450 CONNECTIONS: o TS859 (703.2) o EQ73 o TS882 (755.5) o EQ75 o TS1293 (783.9) o EQ130 o TS2005 (724.2) o EQ260
[ EQ261 ]
C1 ENERGY= 704.1 kJ/mol ( -378.0512995 Hartree) Energy+ZPE= 689.2 kJ/mol ZPE= 0.0438557 CONNECTIONS: o TS2006 (739.0) o EQ268 o TS2007 (873.8) o EQ322 o TS2008 (964.6) o EQ416 o TS2009 (704.8) o DDC612 o TS2010 (710.2) o DDC613 o TS2011 (727.3) o DDC614 o TS2012 (987.9) o DDC615 o TS3903 (716.9) o xx
[ EQ262 ]
C1 ENERGY= 705.6 kJ/mol ( -378.0507219 Hartree) Energy+ZPE= 686.9 kJ/mol ZPE= 0.0424415 CONNECTIONS: o TS1873 (707.3) o EQ228 o TS2013 (901.3) o EQ342 o TS2014 (881.5) o EQ350 o TS2015 (753.7) o DDC616 o TS2016 (869.2) o DDC617
[ EQ263 ]
C1 ENERGY= 705.6 kJ/mol ( -378.0507160 Hartree) Energy+ZPE= 694.5 kJ/mol ZPE= 0.0453282 CONNECTIONS: o TS770 (756.8) o EQ67 o TS860 (717.5) o EQ73 o TS861 (719.1) o EQ73 o TS862 (853.0) o EQ73 o TS1277 (1034.6) o EQ129 o TS1964 (725.6) o EQ251 o TS1965 (839.8) o EQ251 o TS2017 (717.3) o EQ263 o TS2018 (724.9) o EQ281 o TS2019 (790.9) o EQ314 o TS2020 (840.3) o DDC618 o TS2021 (895.3) o DDC619 o TS2022 (897.8) o DDC620 o TS2023 (1012.4) o DDC621 o UDC271 o
[ EQ264 ]
C1 ENERGY= 707.8 kJ/mol ( -378.0498958 Hartree) Energy+ZPE= 694.9 kJ/mol ZPE= 0.0446286 CONNECTIONS: o TS262 (923.6) o EQ28 o TS1387 (755.1) o EQ140 o TS1429 (758.1) o EQ148 o TS1921 (726.3) o EQ244 o TS1950 (855.2) o EQ248 o TS1974 (710.6) o EQ252 o TS2024 (783.2) o EQ269 o TS2025 (891.1) o DDC622 o TS2026 (1245.7) o DDC623 o UDC272 o o UDC273 o o UDC274 o
[ EQ265 ]
Cs ENERGY= 711.1 kJ/mol ( -378.0486332 Hartree) Energy+ZPE= 694.5 kJ/mol ZPE= 0.0432341 CONNECTIONS: o TS1307 (782.2) o EQ132 o TS1708 (822.0) o EQ195 o TS1978 (713.3) o EQ253 o TS2027 (797.6) o EQ266 o TS2028 (740.3) o EQ282 o TS2029 (1026.9) o EQ428 o TS2030 (745.0) o DDC624 o TS2031 (817.7) o DDC625 o UDC275 o o UDC276 o
[ EQ266 ]
Cs ENERGY= 711.7 kJ/mol ( -378.0484264 Hartree) Energy+ZPE= 697.2 kJ/mol ZPE= 0.0440221 CONNECTIONS: o TS187 (790.2) o EQ17 o TS1369 (777.1) o EQ139 o TS1721 (819.5) o EQ197 o TS1845 (826.5) o EQ221 o TS1990 (714.4) o EQ256 o TS2027 (797.6) o EQ265 o TS2032 (743.8) o EQ283 o TS2033 (740.1) o EQ284 o UDC277 o o UDC278 o
[ EQ267 ]
Cs ENERGY= 712.3 kJ/mol ( -378.0481812 Hartree) Energy+ZPE= 703.9 kJ/mol ZPE= 0.0463632 CONNECTIONS: o TS964 (851.8) o EQ82 o TS1195 (865.2) o EQ116 o TS1278 (750.8) o EQ129 o TS1614 (817.2) o EQ178 o TS2034 (929.6) o EQ267 o TS2035 (773.6) o EQ277 o TS2036 (814.7) o EQ303 o TS2037 (1114.4) o EQ494 o TS2038 (993.1) o DDC626 o TS2039 (1088.1) o DDC627 o UDC279 o
[ EQ268 ]
C1 ENERGY= 713.1 kJ/mol ( -378.0478729 Hartree) Energy+ZPE= 696.9 kJ/mol ZPE= 0.0433661 CONNECTIONS: o TS581 (724.6) o EQ49 o TS2006 (739.0) o EQ261 o TS2040 (713.8) o DDC628 o TS2041 (715.1) o DDC629 o TS2042 (718.9) o DDC630
[ EQ269 ]
Cs ENERGY= 713.9 kJ/mol ( -378.0475695 Hartree) Energy+ZPE= 699.1 kJ/mol ZPE= 0.0439220 CONNECTIONS: o TS1433 (752.7) o EQ149 o TS1434 (754.8) o EQ149 o TS1951 (737.7) o EQ248 o TS2024 (783.2) o EQ264 o TS2043 (735.3) o EQ287 o TS2044 (834.2) o EQ296 o TS2045 (737.6) o DDC631 o UDC280 o
[ EQ270 ]
C1 ENERGY= 714.5 kJ/mol ( -378.0473282 Hartree) Energy+ZPE= 697.9 kJ/mol ZPE= 0.0432428 CONNECTIONS: o TS1784 (826.2) o EQ210 o TS1952 (813.1) o EQ248 o TS1979 (730.7) o EQ253 o TS2046 (714.6) o EQ270 o TS2047 (799.5) o EQ273 o TS2048 (800.5) o EQ273 o TS2049 (726.5) o EQ282 o TS2050 (748.2) o EQ296 o TS2051 (798.2) o DDC632 o TS2052 (846.0) o DDC633
[ EQ271 ]
C1 ENERGY= 715.0 kJ/mol ( -378.0471532 Hartree) Energy+ZPE= 702.4 kJ/mol ZPE= 0.0447480 CONNECTIONS: o TS604 (770.5) o EQ50 o TS1097 (751.9) o EQ103 o TS2053 (753.6) o EQ271 o TS2054 (1006.2) o EQ320 o TS2055 (736.1) o DDC634 o TS2056 (739.7) o DDC635 o TS2057 (742.7) o DDC636 o TS2058 (752.6) o DDC637 o TS2059 (752.7) o DDC638 o TS2060 (786.3) o DDC639 o TS2061 (836.9) o DDC640 o TS2062 (838.1) o DDC641
[ EQ272 ]
C2h ENERGY= 716.2 kJ/mol ( -378.0467098 Hartree) Energy+ZPE= 707.6 kJ/mol ZPE= 0.0462627 CONNECTIONS: o TS2063 (735.9) o EQ289 o TS2064 (1068.2) o EQ310 o TS2065 (911.6) o EQ329 o TS2066 (897.3) o EQ330 o TS2067 (1075.0) o EQ464 o TS2068 (1111.2) o EQ477 o TS2069 (900.2) o DDC642 o UDC281 o o UDC282 o
[ EQ273 ]
C1 ENERGY= 716.5 kJ/mol ( -378.0465620 Hartree) Energy+ZPE= 702.3 kJ/mol ZPE= 0.0441464 CONNECTIONS: o TS252 (926.6) o EQ27 o TS1922 (812.2) o EQ244 o TS1991 (729.7) o EQ256 o TS2047 (799.5) o EQ270 o TS2048 (800.5) o EQ270 o TS2070 (718.4) o EQ273 o TS2071 (736.9) o EQ275 o TS2072 (729.7) o EQ284 o TS2073 (826.5) o DDC643 o TS2074 (829.5) o DDC644 o TS2075 (857.8) o DDC645
[ EQ274 ]
Cs ENERGY= 716.6 kJ/mol ( -378.0465551 Hartree) Energy+ZPE= 700.2 kJ/mol ZPE= 0.0432893 CONNECTIONS: o TS803 (732.1) o EQ70 o TS1501 (771.5) o EQ159 o TS2076 (722.1) o DDC646 o UDC283 o o UDC284 o
[ EQ275 ]
C1 ENERGY= 717.0 kJ/mol ( -378.0463812 Hartree) Energy+ZPE= 702.5 kJ/mol ZPE= 0.0440236 CONNECTIONS: o TS1055 (864.6) o EQ95 o TS1722 (824.5) o EQ197 o TS1846 (1019.4) o EQ221 o TS1992 (734.0) o EQ256 o TS2071 (736.9) o EQ273 o TS2077 (718.7) o EQ275 o TS2078 (729.4) o EQ283 o TS2079 (993.3) o EQ418 o TS2080 (1031.8) o EQ446 o TS2081 (761.6) o DDC647 o TS2082 (798.2) o DDC648 o TS2083 (837.8) o DDC649 o TS2084 (864.1) o DDC650 o TS2085 (872.7) o DDC651
[ EQ276 ]
C1 ENERGY= 717.6 kJ/mol ( -378.0461802 Hartree) Energy+ZPE= 704.8 kJ/mol ZPE= 0.0446634 CONNECTIONS: o TS1034 (745.0) o EQ92 o TS2086 (719.0) o DDC652 o TS2087 (725.1) o DDC653
[ EQ277 ]
Cs ENERGY= 717.7 kJ/mol ( -378.0461202 Hartree) Energy+ZPE= 708.4 kJ/mol ZPE= 0.0460073 CONNECTIONS: o TS1144 (871.9) o EQ109 o TS1279 (754.5) o EQ129 o TS1451 (807.8) o EQ151 o TS1615 (826.8) o EQ178 o TS1616 (827.9) o EQ178 o TS2035 (773.6) o EQ267 o TS2088 (819.5) o EQ278 o TS2089 (861.8) o EQ292 o TS2090 (965.3) o EQ339 o TS2091 (965.4) o EQ339 o TS2092 (873.5) o DDC654
[ EQ278 ]
Cs ENERGY= 720.0 kJ/mol ( -378.0452383 Hartree) Energy+ZPE= 709.8 kJ/mol ZPE= 0.0456544 CONNECTIONS: o TS1319 (809.0) o EQ133 o TS1392 (760.2) o EQ141 o TS1393 (766.4) o EQ141 o TS1577 (815.6) o EQ170 o TS2088 (819.5) o EQ277 o TS2093 (789.6) o EQ303 o TS2094 (956.8) o EQ325 o TS2095 (857.8) o DDC655 o TS2096 (873.5) o DDC656 o TS2097 (955.0) o DDC657 o TS2098 (1014.9) o DDC658 o UDC285 o
[ EQ279 ]
C1 ENERGY= 720.7 kJ/mol ( -378.0449837 Hartree) Energy+ZPE= 708.6 kJ/mol ZPE= 0.0449363 CONNECTIONS: o TS1681 (721.2) o EQ188 o TS1837 (732.4) o EQ220 o TS2099 (724.1) o DDC659
[ EQ280 ]
C2v ENERGY= 721.8 kJ/mol ( -378.0445432 Hartree) Energy+ZPE= 717.4 kJ/mol ZPE= 0.0478874 CONNECTIONS: o TS292 (888.7) o EQ31 o TS2100 (1061.9) o EQ318 o TS2101 (988.0) o EQ330 o TS2102 (949.5) o EQ335 o TS2103 (922.0) o EQ356 o TS2104 (980.8) o EQ361 o TS2105 (872.6) o DDC660 o TS2106 (920.7) o DDC661 o TS2107 (1048.0) o DDC662 o UDC286 o
[ EQ281 ]
C1 ENERGY= 722.0 kJ/mol ( -378.0445037 Hartree) Energy+ZPE= 707.9 kJ/mol ZPE= 0.0441603 CONNECTIONS: o TS863 (723.6) o EQ73 o TS1230 (776.3) o EQ123 o TS2018 (724.9) o EQ263 o TS2108 (1082.8) o DDC663
[ EQ282 ]
C1 ENERGY= 723.1 kJ/mol ( -378.0440534 Hartree) Energy+ZPE= 705.3 kJ/mol ZPE= 0.0427780 CONNECTIONS: o TS205 (862.3) o EQ20 o TS241 (795.9) o EQ26 o TS1081 (781.7) o EQ100 o TS1785 (814.0) o EQ210 o TS2028 (740.3) o EQ265 o TS2049 (726.5) o EQ270 o TS2109 (723.2) o EQ282 o TS2110 (807.7) o DDC664 o TS2111 (824.9) o DDC665
[ EQ283 ]
C1 ENERGY= 726.1 kJ/mol ( -378.0429174 Hartree) Energy+ZPE= 710.2 kJ/mol ZPE= 0.0434839 CONNECTIONS: o TS1093 (873.7) o EQ102 o TS1723 (830.6) o EQ197 o TS2032 (743.8) o EQ266 o TS2078 (729.4) o EQ275 o TS2112 (758.1) o DDC666 o TS2113 (803.5) o DDC667 o TS2114 (866.1) o DDC668 o TS2115 (869.9) o DDC669 o TS2116 (1006.0) o DDC670
[ EQ284 ]
C1 ENERGY= 727.7 kJ/mol ( -378.0423332 Hartree) Energy+ZPE= 712.1 kJ/mol ZPE= 0.0436225 CONNECTIONS: o TS237 (798.1) o EQ25 o TS242 (862.4) o EQ26 o TS1880 (815.3) o EQ229 o TS2033 (740.1) o EQ266 o TS2072 (729.7) o EQ273 o TS2117 (729.9) o EQ284 o TS2118 (858.5) o DDC671 o TS2119 (1031.3) o DDC672
[ EQ285 ]
Cs ENERGY= 731.6 kJ/mol ( -378.0408360 Hartree) Energy+ZPE= 723.6 kJ/mol ZPE= 0.0465004 CONNECTIONS: o TS1098 (894.4) o EQ103 o TS1099 (943.0) o EQ103 o TS1320 (1047.5) o EQ133 o TS1505 (1003.8) o EQ160 o TS2120 (890.8) o EQ319 o TS2121 (1099.1) o EQ393 o TS2122 (852.9) o DDC673 o TS2123 (864.1) o DDC674 o TS2124 (874.9) o DDC675 o TS2125 (877.2) o DDC676 o TS2126 (881.1) o DDC677 o UDC287 o
[ EQ286 ]
C1 ENERGY= 733.7 kJ/mol ( -378.0400235 Hartree) Energy+ZPE= 719.1 kJ/mol ZPE= 0.0439968 CONNECTIONS: o TS1435 (832.4) o EQ149 o TS1738 (740.3) o EQ199 o TS1983 (783.5) o EQ254 o TS2127 (748.2) o EQ286 o TS2128 (857.0) o EQ287 o TS2129 (734.5) o DDC678
[ EQ287 ]
C1 ENERGY= 733.8 kJ/mol ( -378.0399776 Hartree) Energy+ZPE= 718.3 kJ/mol ZPE= 0.0436608 CONNECTIONS: o TS219 (952.9) o EQ22 o TS1436 (777.7) o EQ149 o TS1437 (782.8) o EQ149 o TS1806 (746.8) o EQ214 o TS1975 (782.0) o EQ252 o TS2043 (735.3) o EQ269 o TS2128 (857.0) o EQ286 o TS2130 (743.4) o EQ287 o TS2131 (788.0) o DDC679 o TS2132 (860.4) o DDC680 o UDC288 o o UDC289 o
[ EQ288 ]
Cs ENERGY= 733.9 kJ/mol ( -378.0399590 Hartree) Energy+ZPE= 718.9 kJ/mol ZPE= 0.0438239 CONNECTIONS: o TS213 (881.0) o EQ21 o TS647 (765.7) o EQ55 o TS2133 (737.5) o DDC681 o TS2134 (756.1) o DDC682 o TS2135 (803.7) o DDC683 o UDC290 o o UDC291 o
[ EQ289 ]
C2 ENERGY= 734.4 kJ/mol ( -378.0397566 Hartree) Energy+ZPE= 725.7 kJ/mol ZPE= 0.0462502 CONNECTIONS: o TS2063 (735.9) o EQ272 o TS2136 (747.2) o EQ289 o TS2137 (925.7) o EQ330 o TS2138 (925.5) o EQ346 o TS2139 (947.9) o EQ351 o TS2140 (1083.4) o EQ466 o TS2141 (1084.8) o EQ468 o TS2142 (1130.5) o EQ484 o TS2143 (909.2) o DDC684 o TS2144 (913.1) o DDC685 o TS2145 (976.1) o DDC686 o UDC292 o
[ EQ290 ]
Cs ENERGY= 736.6 kJ/mol ( -378.0389181 Hartree) Energy+ZPE= 717.2 kJ/mol ZPE= 0.0421661 CONNECTIONS: o TS648 (743.1) o EQ55 o TS965 (810.3) o EQ82 o TS1346 (905.7) o EQ135 o TS2146 (764.6) o DDC687 o TS2147 (802.0) o DDC688 o TS2148 (837.0) o DDC689 o UDC293 o
[ EQ291 ]
Cs ENERGY= 739.2 kJ/mol ( -378.0379352 Hartree) Energy+ZPE= 719.6 kJ/mol ZPE= 0.0420845 CONNECTIONS: o TS2149 (790.4) o EQ297 o TS2150 (740.4) o DDC690 o TS2151 (740.5) o DDC691 o TS2152 (796.6) o DDC692
[ EQ292 ]
C1 ENERGY= 740.6 kJ/mol ( -378.0374113 Hartree) Energy+ZPE= 729.6 kJ/mol ZPE= 0.0453680 CONNECTIONS: o TS949 (821.2) o EQ81 o TS950 (836.6) o EQ81 o TS1196 (755.5) o EQ116 o TS1221 (896.8) o EQ122 o TS1515 (820.1) o EQ162 o TS1617 (775.9) o EQ178 o TS2089 (861.8) o EQ277 o TS2153 (742.4) o EQ292 o TS2154 (770.1) o EQ294 o TS2155 (773.1) o EQ294 o TS2156 (1021.5) o DDC693 o TS2157 (1034.4) o DDC694
[ EQ293 ]
Cs ENERGY= 741.3 kJ/mol ( -378.0371386 Hartree) Energy+ZPE= 727.8 kJ/mol ZPE= 0.0444185 CONNECTIONS: o TS966 (780.7) o EQ82 o TS1424 (907.9) o EQ147 o TS1771 (885.6) o EQ207 o TS2158 (883.8) o EQ297 o TS2159 (1082.4) o EQ395 o TS2160 (760.4) o DDC695 o TS2161 (785.4) o DDC696 o TS2162 (807.2) o DDC697 o TS2163 (807.7) o DDC698 o UDC294 o o UDC295 o
[ EQ294 ]
C1 ENERGY= 745.7 kJ/mol ( -378.0354535 Hartree) Energy+ZPE= 733.8 kJ/mol ZPE= 0.0450296 CONNECTIONS: o TS989 (820.7) o EQ86 o TS1171 (898.2) o EQ113 o TS1204 (749.1) o EQ117 o TS1603 (771.7) o EQ175 o TS2154 (770.1) o EQ292 o TS2155 (773.1) o EQ292 o TS2164 (753.4) o EQ294 o TS2165 (933.8) o EQ313 o TS2166 (1025.8) o EQ456 o TS2167 (1028.3) o EQ457 o TS2168 (1017.5) o DDC699
[ EQ295 ]
C1 ENERGY= 745.7 kJ/mol ( -378.0354500 Hartree) Energy+ZPE= 735.6 kJ/mol ZPE= 0.0456880 CONNECTIONS: o TS1400 (791.3) o EQ142 o TS1452 (782.9) o EQ151 o TS2169 (751.1) o EQ295 o TS2170 (748.5) o EQ298 o TS2171 (984.7) o EQ389 o TS2172 (1092.9) o EQ447 o TS2173 (1098.6) o EQ486 o TS2174 (1122.2) o EQ506 o TS2175 (1009.2) o DDC700 o UDC296 o o UDC297 o
[ EQ296 ]
C1 ENERGY= 746.1 kJ/mol ( -378.0353250 Hartree) Energy+ZPE= 727.7 kJ/mol ZPE= 0.0425227 CONNECTIONS: o TS2044 (834.2) o EQ269 o TS2050 (748.2) o EQ270 o TS2176 (757.3) o DDC701 o TS2177 (771.8) o DDC702 o TS2178 (772.8) o DDC703 o TS2179 (807.6) o DDC704
[ EQ297 ]
Cs ENERGY= 747.2 kJ/mol ( -378.0348912 Hartree) Energy+ZPE= 733.8 kJ/mol ZPE= 0.0444401 CONNECTIONS: o TS789 (776.9) o EQ69 o TS790 (798.2) o EQ69 o TS2149 (790.4) o EQ291 o TS2158 (883.8) o EQ293 o TS2180 (767.5) o EQ300 o TS2181 (897.9) o EQ347 o TS2182 (1102.1) o EQ403 o TS2183 (865.4) o DDC705 o TS2184 (869.6) o DDC706 o TS2185 (870.5) o DDC707 o UDC298 o o UDC299 o o UDC300 o o UDC301 o o UDC302 o
[ EQ298 ]
C1 ENERGY= 747.4 kJ/mol ( -378.0348027 Hartree) Energy+ZPE= 737.0 kJ/mol ZPE= 0.0455750 CONNECTIONS: o TS1210 (779.5) o EQ118 o TS1321 (778.0) o EQ133 o TS2170 (748.5) o EQ295 o TS2186 (1004.9) o EQ388
[ EQ299 ]
C1 ENERGY= 748.0 kJ/mol ( -378.0345925 Hartree) Energy+ZPE= 735.4 kJ/mol ZPE= 0.0447495 CONNECTIONS: o TS990 (760.9) o EQ86 o TS1334 (768.9) o EQ134 o TS1370 (754.8) o EQ139 o TS1957 (752.5) o EQ250 o TS1958 (765.3) o EQ250 o TS2187 (959.0) o DDC708
[ EQ300 ]
Cs ENERGY= 752.7 kJ/mol ( -378.0328071 Hartree) Energy+ZPE= 738.9 kJ/mol ZPE= 0.0443035 CONNECTIONS: o TS895 (806.3) o EQ76 o TS896 (830.2) o EQ76 o TS977 (848.9) o EQ84 o TS1056 (785.6) o EQ95 o TS1564 (834.7) o EQ168 o TS1565 (835.8) o EQ168 o TS2180 (767.5) o EQ297 o UDC303 o o UDC304 o o UDC305 o
[ EQ301 ]
C1 ENERGY= 757.0 kJ/mol ( -378.0311566 Hartree) Energy+ZPE= 744.2 kJ/mol ZPE= 0.0446715 CONNECTIONS: o TS375 (859.4) o EQ38 o TS394 (807.5) o EQ39 o TS487 (823.8) o EQ44 o TS488 (1090.6) o EQ44 o TS554 (810.6) o EQ48 o TS2188 (789.4) o EQ301 o TS2189 (794.6) o EQ301 o TS2190 (922.3) o EQ301 o TS2191 (970.7) o EQ301 o TS2192 (1115.9) o EQ301 o TS2193 (1148.0) o EQ308 o TS2194 (1148.1) o EQ308 o TS2195 (920.4) o EQ318 o TS2196 (961.3) o EQ343 o TS2197 (998.1) o EQ343 o TS2198 (1018.0) o EQ358 o TS2199 (1057.4) o EQ358 o TS2200 (1003.1) o EQ361 o TS2201 (1041.7) o EQ370 o TS2202 (1003.6) o EQ372 o TS2203 (995.7) o EQ373 o TS2204 (1005.4) o EQ375 o TS2205 (999.2) o EQ378 o TS2206 (913.4) o EQ385 o TS2207 (1072.7) o EQ392 o TS2208 (1136.3) o EQ400 o TS2209 (1116.0) o EQ415 o TS2210 (965.9) o EQ417 o TS2211 (975.4) o EQ421 o TS2212 (1279.7) o EQ421 o TS2213 (1037.9) o EQ451 o TS2214 (1103.8) o EQ451 o TS2215 (1033.7) o EQ454 o TS2216 (1096.7) o EQ454 o TS2217 (1049.2) o EQ470 o TS2218 (1051.7) o EQ471 o TS2219 (1109.9) o EQ475 o TS2220 (1107.5) o EQ476 o TS2221 (1052.6) o EQ478 o TS2222 (1052.7) o EQ479 o TS2223 (1110.8) o EQ480 o TS2224 (1118.3) o EQ486 o TS2225 (1112.9) o EQ493 o TS2226 (1116.8) o EQ496 o TS2227 (1121.9) o EQ505 o TS2228 (1104.1) o EQ507 o TS2229 (1112.8) o EQ507 o TS2230 (1203.3) o EQ539 o TS2231 (1250.8) o EQ540 o TS2232 (1292.0) o EQ540 o TS2233 (1003.7) o DDC709 o TS2234 (1135.0) o DDC710 o TS2235 (1193.6) o DDC711 o TS2236 (1202.8) o DDC712 o TS3904 (1111.5) o xx o UDC306 o
[ EQ302 ]
Cs ENERGY= 760.6 kJ/mol ( -378.0297799 Hartree) Energy+ZPE= 738.9 kJ/mol ZPE= 0.0412712 CONNECTIONS: o TS918 (765.9) o EQ79 o TS2237 (830.9) o EQ317 o TS2238 (770.5) o DDC713 o TS2239 (786.5) o DDC714 o TS2240 (846.3) o DDC715 o UDC307 o o UDC308 o
[ EQ303 ]
C1 ENERGY= 762.6 kJ/mol ( -378.0290401 Hartree) Energy+ZPE= 749.4 kJ/mol ZPE= 0.0445305 CONNECTIONS: o TS1260 (763.9) o EQ128 o TS1578 (835.6) o EQ170 o TS2036 (814.7) o EQ267 o TS2093 (789.6) o EQ278 o TS2241 (765.6) o EQ303 o TS2242 (868.8) o DDC716
[ EQ304 ]
Cs ENERGY= 764.6 kJ/mol ( -378.0282773 Hartree) Energy+ZPE= 749.0 kJ/mol ZPE= 0.0436103 CONNECTIONS: o TS791 (778.6) o EQ69 o TS792 (813.6) o EQ69 o TS1040 (815.0) o EQ93 o TS1060 (900.6) o EQ96 o TS2243 (792.4) o EQ311 o TS2244 (824.8) o EQ332 o TS2245 (870.1) o DDC717 o TS2246 (889.1) o DDC718 o UDC309 o o UDC310 o o UDC311 o
[ EQ305 ]
Cs ENERGY= 769.2 kJ/mol ( -378.0265201 Hartree) Energy+ZPE= 746.1 kJ/mol ZPE= 0.0407391 CONNECTIONS: o TS1566 (783.7) o EQ168 o TS2247 (769.6) o DDC719 o TS2248 (778.8) o DDC720 o TS2249 (824.7) o DDC721
[ EQ306 ]
Cs ENERGY= 772.0 kJ/mol ( -378.0254354 Hartree) Energy+ZPE= 755.6 kJ/mol ZPE= 0.0433137 CONNECTIONS: o TS1057 (832.8) o EQ95 o TS1157 (839.0) o EQ112 o TS2250 (813.5) o EQ311 o TS2251 (826.9) o EQ332 o TS2252 (773.5) o DDC722 o TS2253 (798.7) o DDC723 o UDC312 o o UDC313 o
[ EQ307 ]
C1 ENERGY= 772.6 kJ/mol ( -378.0252074 Hartree) Energy+ZPE= 759.5 kJ/mol ZPE= 0.0445478 CONNECTIONS: o TS701 (874.9) o EQ60 o TS1682 (863.1) o EQ188 o TS1830 (850.7) o EQ218 o TS1892 (860.3) o EQ233 o TS2002 (813.7) o EQ259 o TS2254 (773.3) o EQ307 o TS2255 (826.9) o EQ307 o TS2256 (814.6) o EQ313 o TS2257 (834.1) o EQ313 o TS2258 (965.9) o EQ391 o TS2259 (950.9) o EQ402 o TS2260 (1177.6) o EQ511 o TS2261 (783.4) o DDC724 o TS2262 (1094.4) o DDC725
[ EQ308 ]
C1 ENERGY= 776.2 kJ/mol ( -378.0238612 Hartree) Energy+ZPE= 761.8 kJ/mol ZPE= 0.0440455 CONNECTIONS: o TS673 (889.1) o EQ57 o TS674 (1297.1) o EQ57 o TS2193 (1148.0) o EQ301 o TS2194 (1148.1) o EQ301 o TS2263 (778.9) o EQ310 o TS2264 (796.8) o EQ310 o TS2265 (797.6) o EQ310 o TS2266 (788.1) o EQ316 o TS2267 (789.5) o EQ316 o TS2268 (1023.0) o EQ370 o TS2269 (992.6) o EQ394 o TS2270 (1004.3) o EQ405 o TS2271 (1005.0) o EQ405 o TS2272 (996.5) o EQ409 o TS2273 (997.7) o EQ409 o TS2274 (995.4) o EQ410 o TS2275 (997.2) o EQ410 o TS2276 (991.5) o EQ420 o TS2277 (1024.3) o EQ445 o TS2278 (1115.5) o EQ445 o TS2279 (1065.7) o EQ458 o TS2280 (1139.7) o EQ458 o TS2281 (1054.8) o EQ481 o TS2282 (802.2) o DDC726 o TS2283 (809.0) o DDC727 o TS2284 (1023.7) o DDC728 o UDC314 o
[ EQ309 ]
Cs ENERGY= 777.6 kJ/mol ( -378.0232952 Hartree) Energy+ZPE= 755.2 kJ/mol ZPE= 0.0410247 CONNECTIONS: o TS2285 (784.3) o DDC729 o TS2286 (909.7) o DDC730 o TS2287 (938.1) o DDC731
[ EQ310 ]
C1 ENERGY= 778.0 kJ/mol ( -378.0231709 Hartree) Energy+ZPE= 763.6 kJ/mol ZPE= 0.0440635 CONNECTIONS: o TS2064 (1068.2) o EQ272 o TS2263 (778.9) o EQ308 o TS2264 (796.8) o EQ308 o TS2265 (797.6) o EQ308 o TS2288 (1225.3) o EQ310 o TS2289 (994.3) o EQ406 o TS2290 (997.3) o EQ411 o TS2291 (998.0) o EQ411 o TS2292 (1031.9) o EQ449 o TS2293 (1112.2) o EQ449 o TS2294 (1187.0) o EQ449 o TS2295 (807.2) o DDC732 o TS2296 (812.7) o DDC733 o UDC315 o
[ EQ311 ]
Cs ENERGY= 778.5 kJ/mol ( -378.0229475 Hartree) Energy+ZPE= 762.1 kJ/mol ZPE= 0.0433175 CONNECTIONS: o TS897 (794.4) o EQ76 o TS898 (907.4) o EQ76 o TS2243 (792.4) o EQ304 o TS2250 (813.5) o EQ306 o TS2297 (897.7) o DDC734 o UDC316 o o UDC317 o o UDC318 o
[ EQ312 ]
Cs ENERGY= 784.1 kJ/mol ( -378.0208298 Hartree) Energy+ZPE= 771.4 kJ/mol ZPE= 0.0447231 CONNECTIONS: o TS1151 (879.1) o EQ111 o TS1683 (848.4) o EQ188 o TS1966 (785.3) o EQ251 o TS2298 (844.0) o EQ314 o TS2299 (858.1) o EQ321 o TS2300 (1039.9) o EQ424 o TS2301 (1206.3) o EQ510 o UDC319 o
[ EQ313 ]
C1 ENERGY= 785.0 kJ/mol ( -378.0205001 Hartree) Energy+ZPE= 773.6 kJ/mol ZPE= 0.0451875 CONNECTIONS: o TS864 (847.5) o EQ73 o TS883 (884.8) o EQ75 o TS884 (887.7) o EQ75 o TS1280 (947.9) o EQ129 o TS1371 (886.0) o EQ139 o TS1766 (840.9) o EQ206 o TS1795 (864.3) o EQ212 o TS1802 (854.9) o EQ213 o TS1811 (831.6) o EQ215 o TS2165 (933.8) o EQ294 o TS2256 (814.6) o EQ307 o TS2257 (834.1) o EQ307 o TS2302 (817.9) o EQ313 o TS2303 (820.0) o EQ313 o TS2304 (934.1) o EQ313 o TS2305 (938.4) o EQ397 o TS2306 (942.1) o DDC735 o UDC320 o o UDC321 o
[ EQ314 ]
Cs ENERGY= 785.5 kJ/mol ( -378.0202985 Hartree) Energy+ZPE= 773.5 kJ/mol ZPE= 0.0449858 CONNECTIONS: o TS1082 (868.9) o EQ100 o TS1335 (1050.9) o EQ134 o TS1664 (848.3) o EQ185 o TS1767 (910.3) o EQ206 o TS1812 (900.6) o EQ215 o TS2019 (790.9) o EQ263 o TS2298 (844.0) o EQ312 o TS2307 (821.6) o EQ321 o TS2308 (952.7) o EQ321 o TS2309 (1048.9) o DDC736 o UDC322 o
[ EQ315 ]
Cs ENERGY= 786.1 kJ/mol ( -378.0200754 Hartree) Energy+ZPE= 769.1 kJ/mol ZPE= 0.0430627 CONNECTIONS: o TS820 (789.8) o EQ71 o TS1222 (841.3) o EQ122 o TS1984 (915.6) o EQ254 o TS2310 (792.9) o DDC737 o TS2311 (874.6) o DDC738
[ EQ316 ]
C1 ENERGY= 787.0 kJ/mol ( -378.0197187 Hartree) Energy+ZPE= 773.6 kJ/mol ZPE= 0.0444298 CONNECTIONS: o TS456 (1022.9) o EQ43 o TS702 (809.7) o EQ60 o TS703 (813.9) o EQ60 o TS2266 (788.1) o EQ308 o TS2267 (789.5) o EQ308 o TS2312 (791.3) o EQ316 o TS2313 (939.3) o EQ330 o TS2314 (997.7) o EQ343 o TS2315 (1001.9) o EQ400 o TS2316 (1159.4) o EQ451 o TS2317 (1325.0) o EQ500 o UDC323 o
[ EQ317 ]
C1 ENERGY= 788.3 kJ/mol ( -378.0192368 Hartree) Energy+ZPE= 762.1 kJ/mol ZPE= 0.0395717 CONNECTIONS: o TS925 (788.4) o EQ80 o TS2237 (830.9) o EQ302
[ EQ318 ]
Cs ENERGY= 808.6 kJ/mol ( -378.0115003 Hartree) Energy+ZPE= 798.7 kJ/mol ZPE= 0.0457735 CONNECTIONS: o TS489 (1009.3) o EQ44 o TS1925 (836.4) o EQ245 o TS2100 (1061.9) o EQ280 o TS2195 (920.4) o EQ301 o TS2318 (878.5) o EQ318 o TS2319 (915.6) o EQ320 o TS2320 (1007.0) o EQ442 o TS2321 (1040.7) o EQ448 o TS2322 (853.2) o DDC739 o TS2323 (1120.1) o DDC740 o UDC324 o o UDC325 o
[ EQ319 ]
Cs ENERGY= 810.3 kJ/mol ( -378.0108617 Hartree) Energy+ZPE= 798.9 kJ/mol ZPE= 0.0452017 CONNECTIONS: o TS2120 (890.8) o EQ285 o TS2324 (996.4) o EQ440 o TS2325 (875.9) o DDC741 o TS2326 (888.3) o DDC742 o TS2327 (904.1) o DDC743 o UDC326 o
[ EQ320 ]
Cs ENERGY= 810.4 kJ/mol ( -378.0108032 Hartree) Energy+ZPE= 798.9 kJ/mol ZPE= 0.0451631 CONNECTIONS: o TS1926 (861.8) o EQ245 o TS2054 (1006.2) o EQ271 o TS2319 (915.6) o EQ318 o TS2328 (1239.9) o EQ320 o TS2329 (1102.9) o EQ427 o TS2330 (1087.7) o EQ486 o TS2331 (1151.9) o EQ508 o UDC327 o
[ EQ321 ]
C1 ENERGY= 810.5 kJ/mol ( -378.0107792 Hartree) Energy+ZPE= 797.1 kJ/mol ZPE= 0.0444597 CONNECTIONS: o TS1838 (868.9) o EQ220 o TS1959 (925.4) o EQ250 o TS2299 (858.1) o EQ312 o TS2307 (821.6) o EQ314 o TS2308 (952.7) o EQ314 o TS2332 (841.4) o DDC744
[ EQ322 ]
C1 ENERGY= 812.3 kJ/mol ( -378.0101041 Hartree) Energy+ZPE= 797.8 kJ/mol ZPE= 0.0440363 CONNECTIONS: o TS771 (858.9) o EQ67 o TS1998 (868.4) o EQ258 o TS2007 (873.8) o EQ261 o TS2333 (826.6) o EQ322 o TS2334 (830.3) o EQ322 o TS2335 (974.5) o EQ328 o TS2336 (822.9) o DDC745 o TS2337 (836.6) o DDC746 o TS2338 (851.6) o DDC747 o TS2339 (865.0) o DDC748 o TS2340 (868.4) o DDC749 o UDC328 o
[ EQ323 ]
C1 ENERGY= 813.3 kJ/mol ( -378.0097170 Hartree) Energy+ZPE= 800.8 kJ/mol ZPE= 0.0447973 CONNECTIONS: o TS2341 (849.4) o EQ336 o TS2342 (814.8) o DDC750 o TS2343 (816.6) o DDC751 o TS2344 (816.7) o DDC752 o TS2345 (820.5) o DDC753 o UDC329 o
[ EQ324 ]
C1 ENERGY= 815.3 kJ/mol ( -378.0089413 Hartree) Energy+ZPE= 806.0 kJ/mol ZPE= 0.0460231 CONNECTIONS: o TS1410 (841.0) o EQ144 o TS2346 (842.7) o EQ324 o TS2347 (828.2) o EQ338 o TS2348 (855.5) o EQ344 o TS2349 (872.3) o DDC754 o TS2350 (901.5) o DDC755 o TS2351 (926.8) o DDC756 o TS2352 (986.2) o DDC757 o UDC330 o o UDC331 o o UDC332 o
[ EQ325 ]
C1 ENERGY= 816.5 kJ/mol ( -378.0084873 Hartree) Energy+ZPE= 801.3 kJ/mol ZPE= 0.0437731 CONNECTIONS: o TS1211 (843.1) o EQ118 o TS1308 (833.1) o EQ132 o TS1394 (854.0) o EQ141 o TS2094 (956.8) o EQ278 o TS2353 (936.6) o EQ339 o TS2354 (1030.8) o EQ398 o TS2355 (852.9) o DDC758 o TS2356 (886.4) o DDC759 o UDC333 o
[ EQ326 ]
C1 ENERGY= 816.5 kJ/mol ( -378.0084792 Hartree) Energy+ZPE= 799.7 kJ/mol ZPE= 0.0431494 CONNECTIONS: o TS1336 (822.1) o EQ134 o TS2357 (818.5) o DDC760 o TS2358 (1042.7) o DDC761 o TS2359 (1054.3) o DDC762 o UDC334 o
[ EQ327 ]
C1 ENERGY= 816.7 kJ/mol ( -378.0083980 Hartree) Energy+ZPE= 800.0 kJ/mol ZPE= 0.0431710 CONNECTIONS: o TS1309 (834.3) o EQ132 o TS1372 (822.6) o EQ139 o TS2360 (818.4) o DDC763 o TS2361 (823.1) o DDC764 o TS2362 (1042.7) o DDC765 o TS2363 (1167.7) o DDC766 o UDC335 o
[ EQ328 ]
C1 ENERGY= 816.9 kJ/mol ( -378.0083496 Hartree) Energy+ZPE= 800.9 kJ/mol ZPE= 0.0434609 CONNECTIONS: o TS103 (818.8) o EQ6 o TS1495 (836.5) o EQ157 o TS1560 (1005.8) o EQ167 o TS1743 (850.2) o EQ200 o TS2335 (974.5) o EQ322 o TS2364 (817.0) o EQ328 o TS2365 (882.9) o EQ341 o TS2366 (1002.2) o DDC767 o TS2367 (1059.6) o DDC768 o UDC336 o
[ EQ329 ]
Cs ENERGY= 820.4 kJ/mol ( -378.0069992 Hartree) Energy+ZPE= 809.2 kJ/mol ZPE= 0.0452791 CONNECTIONS: o TS582 (1082.3) o EQ49 o TS1004 (975.1) o EQ87 o TS2065 (911.6) o EQ272 o TS2368 (965.7) o EQ330 o TS2369 (848.1) o EQ346 o TS2370 (960.8) o EQ358 o TS2371 (966.2) o EQ360 o TS2372 (1195.1) o EQ449 o TS2373 (1239.0) o EQ519 o TS2374 (1205.9) o DDC769 o UDC337 o
[ EQ330 ]
Cs ENERGY= 820.6 kJ/mol ( -378.0069279 Hartree) Energy+ZPE= 809.7 kJ/mol ZPE= 0.0454009 CONNECTIONS: o TS675 (1042.1) o EQ57 o TS704 (973.1) o EQ60 o TS1244 (886.9) o EQ125 o TS2066 (897.3) o EQ272 o TS2101 (988.0) o EQ280 o TS2137 (925.7) o EQ289 o TS2313 (939.3) o EQ316 o TS2368 (965.7) o EQ329 o TS2375 (860.0) o EQ351 o TS2376 (962.8) o EQ356 o TS2377 (970.9) o EQ358 o TS2378 (982.0) o EQ374 o TS2379 (990.0) o EQ426 o TS2380 (1046.5) o DDC770 o UDC338 o
[ EQ331 ]
C1 ENERGY= 821.6 kJ/mol ( -378.0065438 Hartree) Energy+ZPE= 805.6 kJ/mol ZPE= 0.0434712 CONNECTIONS: o TS161 (923.3) o EQ11 o TS162 (924.4) o EQ11 o TS1490 (842.8) o EQ156 o TS1491 (845.5) o EQ156 o TS1506 (829.3) o EQ160 o TS1896 (876.4) o EQ234 o TS1999 (934.9) o EQ258 o TS2381 (822.9) o EQ331 o TS2382 (892.3) o EQ334 o TS2383 (1013.4) o EQ371 o TS2384 (1013.6) o EQ371 o TS2385 (938.0) o DDC771 o TS2386 (1280.1) o DDC772 o UDC339 o
[ EQ332 ]
C1 ENERGY= 822.9 kJ/mol ( -378.0060607 Hartree) Energy+ZPE= 804.2 kJ/mol ZPE= 0.0424393 CONNECTIONS: o TS2244 (824.8) o EQ304 o TS2251 (826.9) o EQ306
[ EQ333 ]
C1 ENERGY= 824.0 kJ/mol ( -378.0056446 Hartree) Energy+ZPE= 806.2 kJ/mol ZPE= 0.0427840 CONNECTIONS: o TS2387 (839.7) o EQ340 o TS2388 (831.3) o DDC773 o TS2389 (831.7) o DDC774 o TS2390 (844.2) o DDC775 o TS2391 (854.0) o DDC776 o TS2392 (878.5) o DDC777 o UDC340 o
[ EQ334 ]
Cs ENERGY= 824.3 kJ/mol ( -378.0055152 Hartree) Energy+ZPE= 807.6 kJ/mol ZPE= 0.0432029 CONNECTIONS: o TS163 (918.4) o EQ11 o TS1507 (916.3) o EQ160 o TS1545 (852.4) o EQ165 o TS1874 (873.4) o EQ228 o TS2382 (892.3) o EQ331 o TS2393 (849.4) o EQ342 o TS2394 (894.4) o DDC778 o TS2395 (999.0) o DDC779 o UDC341 o o UDC342 o
[ EQ335 ]
C2 ENERGY= 824.4 kJ/mol ( -378.0054823 Hartree) Energy+ZPE= 813.8 kJ/mol ZPE= 0.0455181 CONNECTIONS: o TS2102 (949.5) o EQ280 o TS2396 (982.4) o EQ351 o TS2397 (1019.7) o EQ374 o TS2398 (1109.9) o EQ377 o TS2399 (827.3) o DDC780 o TS2400 (1081.3) o DDC781 o TS2401 (1225.6) o DDC782
[ EQ336 ]
C1 ENERGY= 824.4 kJ/mol ( -378.0054747 Hartree) Energy+ZPE= 811.6 kJ/mol ZPE= 0.0446542 CONNECTIONS: o TS2341 (849.4) o EQ323 o TS2402 (825.5) o DDC783 o TS2403 (827.3) o DDC784 o TS2404 (831.0) o DDC785 o TS2405 (833.2) o DDC786 o UDC343 o
[ EQ337 ]
Cs ENERGY= 825.7 kJ/mol ( -378.0049841 Hartree) Energy+ZPE= 806.9 kJ/mol ZPE= 0.0423877 CONNECTIONS: o TS2406 (831.6) o DDC787 o TS2407 (855.1) o DDC788 o UDC344 o
[ EQ338 ]
C1 ENERGY= 826.8 kJ/mol ( -378.0045830 Hartree) Energy+ZPE= 816.9 kJ/mol ZPE= 0.0457905 CONNECTIONS: o TS899 (975.8) o EQ76 o TS1411 (847.9) o EQ144 o TS2347 (828.2) o EQ324 o TS2408 (858.9) o EQ344 o TS2409 (885.4) o DDC789 o TS2410 (960.9) o DDC790 o UDC345 o o UDC346 o
[ EQ339 ]
C1 ENERGY= 826.8 kJ/mol ( -378.0045549 Hartree) Energy+ZPE= 812.2 kJ/mol ZPE= 0.0439801 CONNECTIONS: o TS1281 (835.4) o EQ129 o TS1401 (846.6) o EQ142 o TS2090 (965.3) o EQ277 o TS2091 (965.4) o EQ277 o TS2353 (936.6) o EQ325 o TS2411 (827.2) o EQ339 o TS2412 (1030.4) o EQ418 o TS2413 (1314.3) o EQ516 o TS2414 (1306.8) o EQ559 o TS2415 (1313.8) o EQ563 o TS2416 (838.6) o DDC791 o TS2417 (841.5) o DDC792
[ EQ340 ]
C2 ENERGY= 829.7 kJ/mol ( -378.0034611 Hartree) Energy+ZPE= 817.1 kJ/mol ZPE= 0.0447664 CONNECTIONS: o TS2387 (839.7) o EQ333 o TS2418 (858.4) o EQ340 o TS2419 (1065.4) o EQ427 o TS2420 (1027.6) o EQ440 o TS2421 (1103.1) o EQ440 o TS2422 (1045.7) o EQ442 o TS2423 (1059.4) o EQ442 o TS2424 (1028.1) o EQ448 o UDC347 o
[ EQ341 ]
C1 ENERGY= 833.5 kJ/mol ( -378.0020346 Hartree) Energy+ZPE= 815.9 kJ/mol ZPE= 0.0428567 CONNECTIONS: o TS104 (837.6) o EQ6 o TS1535 (1017.9) o EQ164 o TS2365 (882.9) o EQ328 o TS2425 (996.7) o EQ348 o TS2426 (858.2) o EQ350 o TS2427 (1071.1) o EQ487 o TS2428 (1350.7) o EQ561 o TS2429 (1346.9) o EQ569 o TS2430 (934.6) o DDC793 o TS2431 (1071.2) o DDC794 o UDC348 o
[ EQ342 ]
Cs ENERGY= 835.5 kJ/mol ( -378.0012538 Hartree) Energy+ZPE= 817.3 kJ/mol ZPE= 0.0426082 CONNECTIONS: o TS1474 (850.9) o EQ154 o TS1508 (922.5) o EQ160 o TS2013 (901.3) o EQ262 o TS2393 (849.4) o EQ334 o TS2432 (946.2) o EQ350 o TS2433 (906.0) o DDC795 o TS2434 (917.2) o DDC796 o TS2435 (1280.6) o DDC797 o UDC349 o
[ EQ343 ]
C1 ENERGY= 835.5 kJ/mol ( -378.0012446 Hartree) Energy+ZPE= 817.2 kJ/mol ZPE= 0.0425911 CONNECTIONS: o TS583 (868.5) o EQ49 o TS2196 (961.3) o EQ301 o TS2197 (998.1) o EQ301 o TS2314 (997.7) o EQ316 o TS2436 (836.4) o EQ343 o TS2437 (865.8) o EQ343 o TS2438 (872.8) o EQ343 o TS2439 (914.4) o EQ375 o TS2440 (995.6) o EQ386 o TS2441 (998.5) o EQ392 o TS2442 (1001.9) o EQ420 o TS2443 (1043.6) o EQ458 o TS2444 (1046.7) o EQ464 o TS2445 (1048.7) o EQ466 o TS2446 (1059.7) o EQ468 o TS2447 (1051.7) o EQ474 o TS2448 (1066.2) o EQ485 o TS2449 (1207.4) o EQ512 o TS2450 (1323.6) o EQ520 o TS2451 (1197.3) o EQ532 o TS2452 (849.7) o DDC798 o TS2453 (850.0) o DDC799 o TS2454 (1068.0) o DDC800 o UDC350 o
[ EQ344 ]
C1 ENERGY= 837.7 kJ/mol ( -378.0004315 Hartree) Energy+ZPE= 827.2 kJ/mol ZPE= 0.0455358 CONNECTIONS: o TS1354 (854.0) o EQ136 o TS2348 (855.5) o EQ324 o TS2408 (858.9) o EQ338 o TS2455 (861.1) o EQ344 o TS2456 (839.9) o DDC801 o TS2457 (927.9) o DDC802 o UDC351 o o UDC352 o
[ EQ345 ]
C1 ENERGY= 838.0 kJ/mol ( -378.0003029 Hartree) Energy+ZPE= 822.8 kJ/mol ZPE= 0.0437587 CONNECTIONS: o TS1337 (849.3) o EQ134 o TS2458 (937.8) o EQ396 o TS2459 (839.9) o DDC803 o TS2460 (841.9) o DDC804 o TS2461 (842.3) o DDC805 o TS2462 (951.0) o DDC806
[ EQ346 ]
Cs ENERGY= 838.6 kJ/mol ( -378.0000741 Hartree) Energy+ZPE= 827.0 kJ/mol ZPE= 0.0451119 CONNECTIONS: o TS1044 (996.3) o EQ94 o TS2138 (925.5) o EQ289 o TS2369 (848.1) o EQ329 o TS2463 (983.3) o EQ351 o TS2464 (991.6) o EQ370 o TS2465 (998.9) o EQ374 o TS2466 (972.7) o EQ377 o UDC353 o o UDC354 o o UDC355 o
[ EQ347 ]
Cs ENERGY= 839.6 kJ/mol ( -377.9996811 Hartree) Energy+ZPE= 817.1 kJ/mol ZPE= 0.0409650 CONNECTIONS: o TS875 (846.1) o EQ74 o TS2181 (897.9) o EQ297 o TS2467 (881.9) o DDC807 o TS2468 (900.5) o DDC808
[ EQ348 ]
C1 ENERGY= 844.6 kJ/mol ( -377.9977872 Hartree) Energy+ZPE= 828.1 kJ/mol ZPE= 0.0432569 CONNECTIONS: o TS885 (931.6) o EQ75 o TS912 (930.8) o EQ78 o TS1536 (993.4) o EQ164 o TS2425 (996.7) o EQ341 o TS2469 (859.2) o EQ348 o TS2470 (847.5) o EQ349 o TS2471 (846.1) o DDC809 o TS2472 (885.0) o DDC810 o TS2473 (896.4) o DDC811 o TS2474 (904.0) o DDC812 o TS2475 (955.6) o DDC813 o TS2476 (1033.6) o DDC814
[ EQ349 ]
Cs ENERGY= 845.8 kJ/mol ( -377.9973456 Hartree) Energy+ZPE= 830.0 kJ/mol ZPE= 0.0435437 CONNECTIONS: o TS2470 (847.5) o EQ348 o TS2477 (948.6) o DDC815 o UDC356 o
[ EQ350 ]
Cs ENERGY= 848.6 kJ/mol ( -377.9962595 Hartree) Energy+ZPE= 828.5 kJ/mol ZPE= 0.0418804 CONNECTIONS: o TS164 (852.9) o EQ11 o TS1496 (903.7) o EQ157 o TS2014 (881.5) o EQ262 o TS2426 (858.2) o EQ341 o TS2432 (946.2) o EQ342 o TS2478 (1012.9) o EQ353 o TS2479 (1346.4) o EQ569 o TS2480 (919.3) o DDC816 o TS2481 (1062.8) o DDC817 o UDC357 o
[ EQ351 ]
Cs ENERGY= 850.7 kJ/mol ( -377.9954822 Hartree) Energy+ZPE= 840.0 kJ/mol ZPE= 0.0454727 CONNECTIONS: o TS334 (987.0) o EQ33 o TS2139 (947.9) o EQ289 o TS2375 (860.0) o EQ330 o TS2396 (982.4) o EQ335 o TS2463 (983.3) o EQ346 o TS2482 (1273.0) o EQ523 o UDC358 o o UDC359 o o UDC360 o
[ EQ352 ]
C2 ENERGY= 858.5 kJ/mol ( -377.9924842 Hartree) Energy+ZPE= 834.5 kJ/mol ZPE= 0.0404033 CONNECTIONS: o TS1152 (918.6) o EQ111 o TS1180 (923.5) o EQ114 o TS1912 (901.1) o EQ241 o TS2483 (873.1) o EQ352 o TS2484 (906.9) o EQ352 o TS2485 (907.2) o EQ352 o TS2486 (942.4) o EQ352 o TS2487 (1043.1) o EQ373 o TS2488 (1037.3) o EQ386 o TS2489 (1034.1) o EQ405 o TS2490 (1069.9) o EQ460 o TS2491 (1081.5) o EQ460 o TS2492 (1071.6) o EQ462 o TS2493 (1154.2) o EQ510 o TS2494 (1162.2) o EQ510 o TS2495 (1169.1) o EQ510 o TS2496 (1169.7) o EQ510 o TS2497 (1154.5) o EQ511 o TS2498 (1156.4) o EQ511 o TS2499 (1167.6) o EQ511 o TS2500 (894.0) o DDC818 o TS2501 (900.0) o DDC819 o TS2502 (1260.7) o DDC820 o UDC361 o
[ EQ353 ]
Cs ENERGY= 862.5 kJ/mol ( -377.9909708 Hartree) Energy+ZPE= 842.2 kJ/mol ZPE= 0.0418293 CONNECTIONS: o TS1066 (919.6) o EQ98 o TS2478 (1012.9) o EQ350 o TS2503 (865.1) o DDC821 o TS2504 (888.7) o DDC822
[ EQ354 ]
C1 ENERGY= 870.6 kJ/mol ( -377.9878783 Hartree) Energy+ZPE= 853.8 kJ/mol ZPE= 0.0431474 CONNECTIONS: o TS2505 (879.4) o EQ359 o TS2506 (905.8) o EQ362 o TS2507 (899.0) o EQ364 o TS2508 (907.9) o EQ364 o TS2509 (899.6) o EQ368 o TS2510 (1124.9) o EQ383 o TS2511 (1198.3) o EQ498 o TS2512 (1195.3) o EQ515 o TS2513 (875.4) o DDC823 o TS2514 (876.0) o DDC824 o TS2515 (1068.5) o DDC825
[ EQ355 ]
C1 ENERGY= 871.4 kJ/mol ( -377.9875947 Hartree) Energy+ZPE= 854.5 kJ/mol ZPE= 0.0431138 CONNECTIONS: o TS2516 (901.2) o EQ359 o TS2517 (905.7) o EQ359 o TS2518 (879.6) o EQ362 o TS2519 (899.0) o EQ363 o TS2520 (906.2) o EQ363 o TS2521 (1126.9) o EQ382 o TS2522 (1156.6) o EQ498 o TS2523 (874.5) o DDC826 o TS2524 (1068.4) o DDC827
[ EQ356 ]
C2h ENERGY= 872.1 kJ/mol ( -377.9873037 Hartree) Energy+ZPE= 861.2 kJ/mol ZPE= 0.0453874 CONNECTIONS: o TS2103 (922.0) o EQ280 o TS2376 (962.8) o EQ330 o TS2525 (1037.2) o EQ358 o TS2526 (1107.4) o EQ360 o TS2527 (998.0) o EQ405
[ EQ357 ]
C1 ENERGY= 874.2 kJ/mol ( -377.9865345 Hartree) Energy+ZPE= 858.3 kJ/mol ZPE= 0.0434799 CONNECTIONS: o TS750 (938.6) o EQ64 o TS757 (1141.7) o EQ65 o TS2528 (911.3) o EQ359 o TS2529 (914.2) o EQ359 o TS2530 (904.4) o EQ363 o TS2531 (914.2) o EQ363 o TS2532 (891.4) o EQ364 o TS2533 (875.6) o DDC828
[ EQ358 ]
Cs ENERGY= 875.2 kJ/mol ( -377.9861543 Hartree) Energy+ZPE= 863.8 kJ/mol ZPE= 0.0452134 CONNECTIONS: o TS2198 (1018.0) o EQ301 o TS2199 (1057.4) o EQ301 o TS2370 (960.8) o EQ329 o TS2377 (970.9) o EQ330 o TS2525 (1037.2) o EQ356 o TS2534 (1102.2) o EQ358 o TS2535 (1037.2) o EQ360 o TS2536 (955.0) o EQ374 o TS2537 (1002.3) o EQ400 o TS2538 (1023.5) o EQ426 o TS2539 (997.7) o EQ441 o TS2540 (1264.3) o EQ532 o TS2541 (1292.6) o EQ535 o TS2542 (1406.9) o EQ573 o TS2543 (1277.2) o DDC829 o TS2544 (1292.4) o DDC830 o TS2545 (1309.3) o DDC831 o UDC362 o o UDC363 o
[ EQ359 ]
C1 ENERGY= 877.1 kJ/mol ( -377.9854289 Hartree) Energy+ZPE= 859.7 kJ/mol ZPE= 0.0429028 CONNECTIONS: o TS1373 (1104.5) o EQ139 o TS2505 (879.4) o EQ354 o TS2516 (901.2) o EQ355 o TS2517 (905.7) o EQ355 o TS2528 (911.3) o EQ357 o TS2529 (914.2) o EQ357 o TS2546 (1118.6) o EQ376 o TS2547 (879.8) o DDC832
[ EQ360 ]
C2h ENERGY= 877.3 kJ/mol ( -377.9853254 Hartree) Energy+ZPE= 865.3 kJ/mol ZPE= 0.0449925 CONNECTIONS: o TS2371 (966.2) o EQ329 o TS2526 (1107.4) o EQ356 o TS2535 (1037.2) o EQ358 o TS2548 (955.0) o EQ377 o TS2549 (1043.9) o EQ407 o TS2550 (1262.6) o EQ530 o TS2551 (1356.5) o EQ548 o TS2552 (1289.4) o DDC833 o UDC364 o o UDC365 o o UDC366 o
[ EQ361 ]
C1 ENERGY= 878.7 kJ/mol ( -377.9848127 Hartree) Energy+ZPE= 864.7 kJ/mol ZPE= 0.0442021 CONNECTIONS: o TS1023 (1018.7) o EQ90 o TS2104 (980.8) o EQ280 o TS2200 (1003.1) o EQ301 o TS2553 (985.5) o EQ405 o TS2554 (1340.3) o EQ419 o TS2555 (880.1) o DDC834 o UDC367 o
[ EQ362 ]
C1 ENERGY= 878.9 kJ/mol ( -377.9847223 Hartree) Energy+ZPE= 860.3 kJ/mol ZPE= 0.0424638 CONNECTIONS: o TS2506 (905.8) o EQ354 o TS2518 (879.6) o EQ355 o TS2556 (909.8) o EQ365 o TS2557 (883.3) o EQ368 o TS2558 (879.3) o DDC835 o TS2559 (883.4) o DDC836
[ EQ363 ]
C1 ENERGY= 879.0 kJ/mol ( -377.9846851 Hartree) Energy+ZPE= 862.4 kJ/mol ZPE= 0.0432194 CONNECTIONS: o TS683 (1143.2) o EQ58 o TS705 (936.1) o EQ60 o TS2519 (899.0) o EQ355 o TS2520 (906.2) o EQ355 o TS2530 (904.4) o EQ357 o TS2531 (914.2) o EQ357 o TS2560 (889.1) o EQ369 o TS2561 (1211.3) o EQ503 o TS2562 (1195.0) o EQ528 o TS2563 (885.7) o DDC837 o TS2564 (1067.9) o DDC838 o TS2565 (1169.1) o DDC839
[ EQ364 ]
C1 ENERGY= 882.0 kJ/mol ( -377.9835308 Hartree) Energy+ZPE= 864.8 kJ/mol ZPE= 0.0429978 CONNECTIONS: o TS729 (1079.2) o EQ62 o TS2507 (899.0) o EQ354 o TS2508 (907.9) o EQ354 o TS2532 (891.4) o EQ357 o TS2566 (908.0) o EQ365 o TS2567 (1159.7) o EQ503 o TS2568 (1212.3) o EQ504 o TS2569 (1199.5) o EQ514 o TS2570 (887.0) o DDC840 o TS2571 (1070.3) o DDC841 o TS2572 (1128.0) o DDC842
[ EQ365 ]
C1 ENERGY= 882.1 kJ/mol ( -377.9835020 Hartree) Energy+ZPE= 865.6 kJ/mol ZPE= 0.0432796 CONNECTIONS: o TS2556 (909.8) o EQ362 o TS2566 (908.0) o EQ364 o TS2573 (885.1) o EQ369 o TS2574 (1204.9) o EQ521 o TS2575 (889.9) o DDC843 o TS2576 (1067.1) o DDC844 o TS2577 (1205.0) o DDC845
[ EQ366 ]
C1 ENERGY= 882.2 kJ/mol ( -377.9834654 Hartree) Energy+ZPE= 864.3 kJ/mol ZPE= 0.0427292 CONNECTIONS: o TS1526 (882.9) o EQ163 o TS1537 (909.4) o EQ164 o TS2578 (886.0) o EQ366 o TS2579 (921.3) o EQ387 o TS2580 (925.3) o DDC846 o TS2581 (953.8) o DDC847 o UDC368 o o UDC369 o
[ EQ367 ]
C1 ENERGY= 882.6 kJ/mol ( -377.9833232 Hartree) Energy+ZPE= 862.7 kJ/mol ZPE= 0.0419684 CONNECTIONS: o TS706 (882.7) o EQ60 o TS833 (883.7) o EQ72 o TS2582 (883.6) o DDC848
[ EQ368 ]
C1 ENERGY= 883.3 kJ/mol ( -377.9830480 Hartree) Energy+ZPE= 865.5 kJ/mol ZPE= 0.0427668 CONNECTIONS: o TS2509 (899.6) o EQ354 o TS2557 (883.3) o EQ362
[ EQ369 ]
C1 ENERGY= 884.7 kJ/mol ( -377.9825007 Hartree) Energy+ZPE= 867.0 kJ/mol ZPE= 0.0428066 CONNECTIONS: o TS2560 (889.1) o EQ363 o TS2573 (885.1) o EQ365 o TS2583 (1133.6) o EQ483 o TS2584 (887.5) o DDC849 o TS2585 (910.5) o DDC850
[ EQ370 ]
C1 ENERGY= 884.9 kJ/mol ( -377.9824409 Hartree) Energy+ZPE= 869.2 kJ/mol ZPE= 0.0435697 CONNECTIONS: o TS376 (982.4) o EQ38 o TS2201 (1041.7) o EQ301 o TS2268 (1023.0) o EQ308 o TS2464 (991.6) o EQ346 o TS2586 (888.4) o EQ372 o TS2587 (895.2) o EQ375 o TS2588 (897.6) o EQ375 o TS2589 (1035.4) o EQ407 o TS2590 (1050.4) o EQ421 o TS2591 (1065.3) o EQ458 o TS2592 (1058.0) o EQ466
[ EQ371 ]
C1 ENERGY= 885.1 kJ/mol ( -377.9823809 Hartree) Energy+ZPE= 867.2 kJ/mol ZPE= 0.0427319 CONNECTIONS: o TS1554 (885.4) o EQ166 o TS1561 (907.4) o EQ167 o TS2383 (1013.4) o EQ331 o TS2384 (1013.6) o EQ331 o TS2593 (890.0) o EQ371 o TS2594 (893.5) o DDC851 o TS2595 (894.1) o DDC852 o TS2596 (969.1) o DDC853 o UDC370 o o UDC371 o o UDC372 o
[ EQ372 ]
Cs ENERGY= 885.4 kJ/mol ( -377.9822665 Hartree) Energy+ZPE= 869.9 kJ/mol ZPE= 0.0436525 CONNECTIONS: o TS395 (1046.5) o EQ39 o TS2202 (1003.6) o EQ301 o TS2586 (888.4) o EQ370 o TS2597 (1052.6) o EQ464
[ EQ373 ]
C1 ENERGY= 885.5 kJ/mol ( -377.9821959 Hartree) Energy+ZPE= 871.3 kJ/mol ZPE= 0.0441223 CONNECTIONS: o TS2203 (995.7) o EQ301 o TS2487 (1043.1) o EQ352 o TS2598 (889.9) o EQ378 o TS2599 (987.2) o EQ409 o TS2600 (891.1) o DDC854 o TS2601 (891.6) o DDC855 o TS2602 (1119.7) o DDC856 o UDC373 o
[ EQ374 ]
Cs ENERGY= 887.0 kJ/mol ( -377.9816503 Hartree) Energy+ZPE= 876.0 kJ/mol ZPE= 0.0453544 CONNECTIONS: o TS2378 (982.0) o EQ330 o TS2397 (1019.7) o EQ335 o TS2465 (998.9) o EQ346 o TS2536 (955.0) o EQ358 o TS2603 (1043.4) o EQ374 o TS2604 (1056.8) o EQ421 o TS2605 (1103.1) o EQ444 o TS2606 (1225.4) o EQ508 o TS2607 (1304.3) o EQ542 o TS2608 (1355.1) o EQ542 o TS2609 (1420.7) o EQ573 o TS2610 (1033.2) o DDC857 o TS2611 (1252.7) o DDC858 o TS2612 (1278.6) o DDC859 o UDC374 o o UDC375 o o UDC376 o o UDC377 o
[ EQ375 ]
C1 ENERGY= 887.5 kJ/mol ( -377.9814374 Hartree) Energy+ZPE= 869.4 kJ/mol ZPE= 0.0426572 CONNECTIONS: o TS377 (979.9) o EQ38 o TS396 (1048.8) o EQ39 o TS584 (916.5) o EQ49 o TS2204 (1005.4) o EQ301 o TS2439 (914.4) o EQ343 o TS2587 (895.2) o EQ370 o TS2588 (897.6) o EQ370 o TS2613 (1044.6) o EQ417 o TS2614 (1065.3) o EQ458 o TS2615 (1075.8) o EQ485 o TS2616 (1230.8) o EQ520 o TS2617 (1241.7) o EQ533 o UDC378 o
[ EQ376 ]
C1 ENERGY= 888.4 kJ/mol ( -377.9811060 Hartree) Energy+ZPE= 869.3 kJ/mol ZPE= 0.0422847 CONNECTIONS: o TS1625 (912.8) o EQ179 o TS1645 (910.2) o EQ182 o TS2546 (1118.6) o EQ359 o TS2618 (937.0) o EQ379 o TS2619 (945.6) o EQ379 o TS2620 (950.3) o EQ379 o TS2621 (925.7) o EQ382 o TS2622 (934.3) o EQ382 o TS2623 (907.2) o EQ383 o TS2624 (930.3) o EQ383 o TS2625 (1170.5) o EQ482 o TS2626 (1186.2) o EQ505 o TS2627 (919.5) o DDC860 o TS2628 (950.8) o DDC861 o UDC379 o
[ EQ377 ]
C2v ENERGY= 888.8 kJ/mol ( -377.9809424 Hartree) Energy+ZPE= 877.0 kJ/mol ZPE= 0.0450464 CONNECTIONS: o TS2398 (1109.9) o EQ335 o TS2466 (972.7) o EQ346 o TS2548 (955.0) o EQ360 o TS2629 (1054.8) o EQ415 o TS2630 (1363.0) o EQ562 o TS2631 (1370.1) o EQ562 o TS2632 (1255.7) o DDC862 o UDC380 o o UDC381 o o UDC382 o
[ EQ378 ]
C1 ENERGY= 889.4 kJ/mol ( -377.9807190 Hartree) Energy+ZPE= 874.8 kJ/mol ZPE= 0.0439961 CONNECTIONS: o TS2205 (999.2) o EQ301 o TS2598 (889.9) o EQ373 o TS2633 (892.8) o DDC863
[ EQ379 ]
C1 ENERGY= 889.5 kJ/mol ( -377.9806936 Hartree) Energy+ZPE= 870.0 kJ/mol ZPE= 0.0421093 CONNECTIONS: o TS1626 (920.6) o EQ179 o TS1646 (904.8) o EQ182 o TS2618 (937.0) o EQ376 o TS2619 (945.6) o EQ376 o TS2620 (950.3) o EQ376 o TS2634 (908.4) o EQ382 o TS2635 (925.3) o EQ383 o TS2636 (937.0) o EQ383 o TS2637 (1160.3) o EQ473 o TS2638 (913.8) o DDC864 o TS2639 (951.7) o DDC865 o TS2640 (1122.7) o DDC866 o UDC383 o
[ EQ380 ]
C1 ENERGY= 891.2 kJ/mol ( -377.9800455 Hartree) Energy+ZPE= 870.8 kJ/mol ZPE= 0.0417775 CONNECTIONS: o TS2641 (893.0) o DDC867 o TS2642 (899.8) o DDC868
[ EQ381 ]
C1 ENERGY= 896.9 kJ/mol ( -377.9778811 Hartree) Energy+ZPE= 875.5 kJ/mol ZPE= 0.0414116 CONNECTIONS: o TS2643 (897.3) o DDC869 o TS2644 (899.2) o DDC870
[ EQ382 ]
C1 ENERGY= 898.2 kJ/mol ( -377.9773893 Hartree) Energy+ZPE= 877.9 kJ/mol ZPE= 0.0418122 CONNECTIONS: o TS378 (1112.8) o EQ38 o TS1654 (918.0) o EQ184 o TS2521 (1126.9) o EQ355 o TS2621 (925.7) o EQ376 o TS2622 (934.3) o EQ376 o TS2634 (908.4) o EQ379 o TS2645 (947.9) o EQ383 o TS2646 (963.6) o EQ383 o TS2647 (924.7) o DDC871 o UDC384 o
[ EQ383 ]
C1 ENERGY= 899.0 kJ/mol ( -377.9770555 Hartree) Energy+ZPE= 878.7 kJ/mol ZPE= 0.0418051 CONNECTIONS: o TS1627 (920.5) o EQ179 o TS1655 (922.3) o EQ184 o TS2510 (1124.9) o EQ354 o TS2623 (907.2) o EQ376 o TS2624 (930.3) o EQ376 o TS2635 (925.3) o EQ379 o TS2636 (937.0) o EQ379 o TS2645 (947.9) o EQ382 o TS2646 (963.6) o EQ382 o TS2648 (925.1) o DDC872
[ EQ384 ]
C1 ENERGY= 906.7 kJ/mol ( -377.9741339 Hartree) Energy+ZPE= 885.8 kJ/mol ZPE= 0.0415807 CONNECTIONS: o TS457 (914.3) o EQ43 o TS1647 (934.8) o EQ182 o TS2649 (907.5) o DDC873 o TS2650 (912.2) o DDC874
[ EQ385 ]
C1 ENERGY= 907.9 kJ/mol ( -377.9736841 Hartree) Energy+ZPE= 891.6 kJ/mol ZPE= 0.0433314 CONNECTIONS: o TS1628 (967.9) o EQ179 o TS2206 (913.4) o EQ301 o TS2651 (962.1) o EQ385 o TS2652 (1252.9) o EQ392 o TS2653 (927.8) o EQ394 o TS2654 (954.5) o DDC875 o TS2655 (1056.8) o DDC876 o TS2656 (1137.1) o DDC877 o TS2657 (1197.9) o DDC878
[ EQ386 ]
C1 ENERGY= 911.7 kJ/mol ( -377.9722192 Hartree) Energy+ZPE= 892.2 kJ/mol ZPE= 0.0421262 CONNECTIONS: o TS1011 (938.9) o EQ88 o TS2440 (995.6) o EQ343 o TS2488 (1037.3) o EQ352 o TS2658 (1277.9) o EQ386 o TS2659 (932.7) o EQ392 o TS2660 (1195.1) o EQ458 o TS2661 (1193.5) o EQ468 o TS2662 (1146.0) o EQ509 o TS2663 (1493.2) o EQ530 o TS2664 (1230.2) o EQ535 o TS2665 (1258.0) o EQ535 o TS2666 (1288.1) o EQ548 o TS2667 (1297.8) o EQ548 o TS2668 (950.7) o DDC879 o TS2669 (1323.9) o DDC880
[ EQ387 ]
C1 ENERGY= 917.0 kJ/mol ( -377.9702105 Hartree) Energy+ZPE= 896.0 kJ/mol ZPE= 0.0415594 CONNECTIONS: o TS1527 (917.3) o EQ163 o TS1590 (917.2) o EQ173 o TS2579 (921.3) o EQ366
[ EQ388 ]
C1 ENERGY= 917.4 kJ/mol ( -377.9700604 Hartree) Energy+ZPE= 906.2 kJ/mol ZPE= 0.0452934 CONNECTIONS: o TS585 (959.0) o EQ49 o TS1629 (974.8) o EQ179 o TS1854 (1034.3) o EQ222 o TS2186 (1004.9) o EQ298 o TS2670 (942.4) o EQ388 o TS2671 (1045.1) o EQ389 o TS2672 (953.5) o EQ408 o TS2673 (995.2) o DDC881 o TS2674 (1025.6) o DDC882 o TS2675 (1049.6) o DDC883
[ EQ389 ]
C1 ENERGY= 920.7 kJ/mol ( -377.9688110 Hartree) Energy+ZPE= 909.5 kJ/mol ZPE= 0.0452718 CONNECTIONS: o TS541 (958.9) o EQ47 o TS707 (1020.4) o EQ60 o TS1754 (1010.1) o EQ202 o TS2171 (984.7) o EQ295 o TS2671 (1045.1) o EQ388 o TS2676 (935.3) o EQ389 o TS2677 (949.9) o EQ389 o TS2678 (1055.6) o EQ408 o TS2679 (1022.3) o DDC884 o TS2680 (1036.9) o DDC885 o TS2681 (1053.2) o DDC886 o UDC385 o
[ EQ390 ]
C1 ENERGY= 921.3 kJ/mol ( -377.9685934 Hartree) Energy+ZPE= 906.6 kJ/mol ZPE= 0.0439441 CONNECTIONS: o TS1733 (936.1) o EQ198 o TS1856 (1015.6) o EQ223 o TS2682 (954.1) o EQ391 o TS2683 (921.7) o DDC887 o TS2684 (928.2) o DDC888 o TS2685 (933.1) o DDC889 o TS2686 (963.8) o DDC890
[ EQ391 ]
C1 ENERGY= 922.2 kJ/mol ( -377.9682288 Hartree) Energy+ZPE= 906.7 kJ/mol ZPE= 0.0436377 CONNECTIONS: o TS684 (1014.0) o EQ58 o TS1756 (942.7) o EQ203 o TS1901 (1012.8) o EQ236 o TS2258 (965.9) o EQ307 o TS2682 (954.1) o EQ390 o TS2687 (923.6) o DDC891 o TS2688 (927.8) o DDC892 o TS2689 (928.7) o DDC893 o TS2690 (951.6) o DDC894
[ EQ392 ]
C1 ENERGY= 925.7 kJ/mol ( -377.9668965 Hartree) Energy+ZPE= 906.4 kJ/mol ZPE= 0.0422100 CONNECTIONS: o TS780 (1159.4) o EQ68 o TS2207 (1072.7) o EQ301 o TS2441 (998.5) o EQ343 o TS2652 (1252.9) o EQ385 o TS2659 (932.7) o EQ386 o TS2691 (929.9) o EQ392 o TS2692 (1264.9) o EQ509 o TS2693 (1198.4) o EQ530 o TS2694 (1456.4) o EQ530 o TS2695 (1271.8) o EQ542 o TS2696 (1278.3) o EQ542 o TS2697 (1071.3) o DDC895 o TS2698 (1075.4) o DDC896 o TS2699 (1330.5) o DDC897
[ EQ393 ]
Cs ENERGY= 926.5 kJ/mol ( -377.9666150 Hartree) Energy+ZPE= 913.9 kJ/mol ZPE= 0.0447317 CONNECTIONS: o TS978 (968.2) o EQ84 o TS1482 (1361.4) o EQ155 o TS2121 (1099.1) o EQ285 o TS2700 (948.4) o EQ399 o TS2701 (1039.3) o EQ401 o TS2702 (1004.3) o DDC898 o TS2703 (1013.5) o DDC899 o TS2704 (1022.5) o DDC900 o TS2705 (1104.0) o DDC901
[ EQ394 ]
C1 ENERGY= 927.8 kJ/mol ( -377.9661087 Hartree) Energy+ZPE= 908.9 kJ/mol ZPE= 0.0423528 CONNECTIONS: o TS708 (1308.5) o EQ60 o TS2269 (992.6) o EQ308 o TS2653 (927.8) o EQ385 o TS2706 (951.1) o EQ400 o TS2707 (968.1) o EQ420 o TS2708 (1053.1) o DDC902
[ EQ395 ]
C2v ENERGY= 931.9 kJ/mol ( -377.9645213 Hartree) Energy+ZPE= 917.5 kJ/mol ZPE= 0.0440572 CONNECTIONS: o TS2159 (1082.4) o EQ293 o TS2709 (1077.6) o EQ403 o TS2710 (964.5) o DDC903 o TS2711 (1001.4) o DDC904 o UDC386 o
[ EQ396 ]
C1 ENERGY= 932.6 kJ/mol ( -377.9642904 Hartree) Energy+ZPE= 915.2 kJ/mol ZPE= 0.0429263 CONNECTIONS: o TS2458 (937.8) o EQ345 o TS2712 (942.4) o EQ396 o TS2713 (968.2) o EQ396 o TS2714 (969.1) o EQ396 o TS2715 (1110.3) o EQ494 o TS2716 (1111.7) o EQ494 o TS2717 (955.1) o DDC905 o TS2718 (975.0) o DDC906 o TS2719 (1000.2) o DDC907 o UDC387 o
[ EQ397 ]
C1 ENERGY= 938.3 kJ/mol ( -377.9620891 Hartree) Energy+ZPE= 920.8 kJ/mol ZPE= 0.0428817 CONNECTIONS: o TS2305 (938.4) o EQ313 o TS2720 (972.6) o EQ402
[ EQ398 ]
Cs ENERGY= 943.6 kJ/mol ( -377.9600981 Hartree) Energy+ZPE= 926.6 kJ/mol ZPE= 0.0430845 CONNECTIONS: o TS1709 (997.6) o EQ195 o TS1739 (1040.9) o EQ199 o TS1980 (977.0) o EQ253 o TS2354 (1030.8) o EQ325 o TS2721 (1036.2) o EQ403 o TS2722 (973.8) o DDC908 o TS2723 (981.2) o DDC909 o UDC388 o
[ EQ399 ]
Cs ENERGY= 944.8 kJ/mol ( -377.9596434 Hartree) Energy+ZPE= 931.4 kJ/mol ZPE= 0.0444602 CONNECTIONS: o TS293 (1070.4) o EQ31 o TS2700 (948.4) o EQ393 o TS2724 (1027.4) o EQ404 o TS2725 (1012.9) o DDC910 o UDC389 o
[ EQ400 ]
C1 ENERGY= 947.2 kJ/mol ( -377.9587224 Hartree) Energy+ZPE= 930.3 kJ/mol ZPE= 0.0431181 CONNECTIONS: o TS2208 (1136.3) o EQ301 o TS2315 (1001.9) o EQ316 o TS2537 (1002.3) o EQ358 o TS2706 (951.1) o EQ394 o TS2726 (951.6) o EQ405 o TS2727 (978.2) o EQ405 o TS2728 (966.4) o EQ410 o TS2729 (963.8) o EQ411 o TS2730 (1197.5) o EQ447 o TS2731 (1192.1) o EQ520 o TS2732 (1340.3) o EQ535 o TS2733 (1094.0) o DDC911 o UDC390 o o UDC391 o
[ EQ401 ]
Cs ENERGY= 948.0 kJ/mol ( -377.9584007 Hartree) Energy+ZPE= 933.4 kJ/mol ZPE= 0.0440034 CONNECTIONS: o TS2701 (1039.3) o EQ393 o TS2734 (954.3) o EQ404 o TS2735 (1364.8) o EQ574 o TS2736 (1005.5) o DDC912 o TS2737 (1124.5) o DDC913
[ EQ402 ]
C1 ENERGY= 948.6 kJ/mol ( -377.9581905 Hartree) Energy+ZPE= 931.7 kJ/mol ZPE= 0.0431186 CONNECTIONS: o TS2259 (950.9) o EQ307 o TS2720 (972.6) o EQ397
[ EQ403 ]
Cs ENERGY= 948.8 kJ/mol ( -377.9581007 Hartree) Energy+ZPE= 933.7 kJ/mol ZPE= 0.0437774 CONNECTIONS: o TS1724 (1002.0) o EQ197 o TS1725 (1024.4) o EQ197 o TS1772 (1044.8) o EQ207 o TS1993 (980.5) o EQ256 o TS2182 (1102.1) o EQ297 o TS2709 (1077.6) o EQ395 o TS2721 (1036.2) o EQ398 o TS2738 (974.0) o EQ418 o TS2739 (973.9) o DDC914 o TS2740 (1068.1) o DDC915 o TS2741 (1069.4) o DDC916 o UDC392 o
[ EQ404 ]
Cs ENERGY= 948.8 kJ/mol ( -377.9580930 Hartree) Energy+ZPE= 934.7 kJ/mol ZPE= 0.0441808 CONNECTIONS: o TS1045 (1055.9) o EQ94 o TS2724 (1027.4) o EQ399 o TS2734 (954.3) o EQ401 o TS2742 (977.9) o DDC917 o TS2743 (998.0) o DDC918 o TS2744 (1007.3) o DDC919
[ EQ405 ]
C1 ENERGY= 949.5 kJ/mol ( -377.9578208 Hartree) Energy+ZPE= 932.4 kJ/mol ZPE= 0.0430473 CONNECTIONS: o TS397 (1067.5) o EQ39 o TS2270 (1004.3) o EQ308 o TS2271 (1005.0) o EQ308 o TS2489 (1034.1) o EQ352 o TS2527 (998.0) o EQ356 o TS2553 (985.5) o EQ361 o TS2726 (951.6) o EQ400 o TS2727 (978.2) o EQ400 o TS2745 (965.8) o EQ409 o TS2746 (1265.1) o EQ454 o TS2747 (1159.1) o EQ518 o TS2748 (1236.2) o EQ530 o TS2749 (1252.7) o DDC920 o UDC393 o
[ EQ406 ]
C1 ENERGY= 952.3 kJ/mol ( -377.9567845 Hartree) Energy+ZPE= 934.6 kJ/mol ZPE= 0.0427896 CONNECTIONS: o TS2289 (994.3) o EQ310 o TS2750 (957.9) o EQ409 o TS2751 (955.5) o EQ410 o TS2752 (981.4) o EQ410 o TS2753 (1308.4) o EQ415 o TS2754 (967.7) o EQ420 o TS2755 (1217.4) o EQ530 o TS2756 (1209.3) o EQ532 o TS2757 (1241.6) o EQ549 o TS2758 (1205.4) o DDC921 o TS2759 (1253.6) o DDC922 o UDC394 o o UDC395 o
[ EQ407 ]
Cs ENERGY= 952.5 kJ/mol ( -377.9566818 Hartree) Energy+ZPE= 936.2 kJ/mol ZPE= 0.0433469 CONNECTIONS: o TS2549 (1043.9) o EQ360 o TS2589 (1035.4) o EQ370 o TS2760 (970.1) o EQ414 o TS2761 (989.6) o EQ415
[ EQ408 ]
C1 ENERGY= 953.3 kJ/mol ( -377.9563946 Hartree) Energy+ZPE= 939.4 kJ/mol ZPE= 0.0442345 CONNECTIONS: o TS834 (1037.7) o EQ72 o TS2672 (953.5) o EQ388 o TS2678 (1055.6) o EQ389 o TS2762 (953.7) o EQ408 o TS2763 (1043.7) o DDC923
[ EQ409 ]
C1 ENERGY= 953.4 kJ/mol ( -377.9563569 Hartree) Energy+ZPE= 935.5 kJ/mol ZPE= 0.0427466 CONNECTIONS: o TS2272 (996.5) o EQ308 o TS2273 (997.7) o EQ308 o TS2599 (987.2) o EQ373 o TS2745 (965.8) o EQ405 o TS2750 (957.9) o EQ406 o TS2764 (1032.6) o EQ409 o TS2765 (1036.9) o EQ410 o TS2766 (956.1) o EQ411 o TS2767 (1205.6) o EQ531 o TS2768 (1238.9) o EQ531 o TS2769 (1231.0) o EQ534 o TS2770 (1104.6) o DDC924 o TS2771 (1121.6) o DDC925 o TS2772 (1279.8) o DDC926 o TS3905 (1029.6) o xx o UDC396 o o UDC397 o
[ EQ410 ]
C1 ENERGY= 953.5 kJ/mol ( -377.9563308 Hartree) Energy+ZPE= 935.7 kJ/mol ZPE= 0.0427681 CONNECTIONS: o TS2274 (995.4) o EQ308 o TS2275 (997.2) o EQ308 o TS2728 (966.4) o EQ400 o TS2751 (955.5) o EQ406 o TS2752 (981.4) o EQ406 o TS2765 (1036.9) o EQ409 o TS2773 (958.8) o EQ411 o TS2774 (1232.1) o EQ531 o TS2775 (1207.4) o EQ534 o TS2776 (1280.1) o DDC927
[ EQ411 ]
C1 ENERGY= 954.2 kJ/mol ( -377.9560382 Hartree) Energy+ZPE= 936.2 kJ/mol ZPE= 0.0427066 CONNECTIONS: o TS2290 (997.3) o EQ310 o TS2291 (998.0) o EQ310 o TS2729 (963.8) o EQ400 o TS2766 (956.1) o EQ409 o TS2773 (958.8) o EQ410 o TS2777 (1209.1) o EQ530 o TS2778 (1213.1) o EQ532 o TS2779 (1242.2) o EQ550 o UDC398 o o UDC399 o
[ EQ412 ]
C1 ENERGY= 954.3 kJ/mol ( -377.9560264 Hartree) Energy+ZPE= 932.8 kJ/mol ZPE= 0.0413479 CONNECTIONS: o TS294 (976.2) o EQ31 o TS640 (990.4) o EQ54 o TS2780 (972.0) o EQ413 o TS2781 (955.9) o DDC928 o TS2782 (957.1) o DDC929 o TS2783 (958.8) o DDC930 o TS2784 (972.2) o DDC931
[ EQ413 ]
C1 ENERGY= 958.0 kJ/mol ( -377.9545841 Hartree) Energy+ZPE= 936.6 kJ/mol ZPE= 0.0414142 CONNECTIONS: o TS335 (961.5) o EQ33 o TS336 (961.7) o EQ33 o TS348 (972.7) o EQ34 o TS629 (989.1) o EQ52 o TS2780 (972.0) o EQ412 o TS2785 (959.4) o DDC932 o TS2786 (963.0) o DDC933
[ EQ414 ]
Cs ENERGY= 961.7 kJ/mol ( -377.9531730 Hartree) Energy+ZPE= 942.8 kJ/mol ZPE= 0.0423452 CONNECTIONS: o TS2760 (970.1) o EQ407 o TS2787 (1296.0) o EQ548 o TS2788 (970.4) o DDC934 o UDC400 o
[ EQ415 ]
C1 ENERGY= 963.5 kJ/mol ( -377.9524885 Hartree) Energy+ZPE= 947.2 kJ/mol ZPE= 0.0433365 CONNECTIONS: o TS2209 (1116.0) o EQ301 o TS2629 (1054.8) o EQ377 o TS2753 (1308.4) o EQ406 o TS2761 (989.6) o EQ407 o TS2789 (967.1) o EQ415 o TS2790 (976.3) o EQ419 o TS2791 (976.7) o EQ419 o TS2792 (1203.4) o EQ464 o TS2793 (1363.8) o EQ542
[ EQ416 ]
C1 ENERGY= 963.9 kJ/mol ( -377.9523630 Hartree) Energy+ZPE= 946.2 kJ/mol ZPE= 0.0427956 CONNECTIONS: o TS2008 (964.6) o EQ261 o TS2794 (964.0) o DDC935 o TS2795 (966.7) o DDC936
[ EQ417 ]
C1 ENERGY= 965.9 kJ/mol ( -377.9515878 Hartree) Energy+ZPE= 946.3 kJ/mol ZPE= 0.0420703 CONNECTIONS: o TS2210 (965.9) o EQ301 o TS2613 (1044.6) o EQ375 o TS2796 (975.0) o EQ417 o TS2797 (977.4) o EQ421 o UDC401 o
[ EQ418 ]
C1 ENERGY= 966.3 kJ/mol ( -377.9514411 Hartree) Energy+ZPE= 950.1 kJ/mol ZPE= 0.0433611 CONNECTIONS: o TS253 (980.5) o EQ27 o TS1726 (1001.6) o EQ197 o TS1847 (1017.1) o EQ221 o TS1848 (1017.5) o EQ221 o TS1985 (1061.2) o EQ254 o TS2079 (993.3) o EQ275 o TS2412 (1030.4) o EQ339 o TS2738 (974.0) o EQ403 o TS2798 (970.0) o EQ418 o TS2799 (1051.8) o DDC937 o TS2800 (1053.9) o DDC938 o UDC402 o
[ EQ419 ]
C1 ENERGY= 966.7 kJ/mol ( -377.9513012 Hartree) Energy+ZPE= 948.4 kJ/mol ZPE= 0.0425621 CONNECTIONS: o TS2554 (1340.3) o EQ361 o TS2790 (976.3) o EQ415 o TS2791 (976.7) o EQ415 o TS2801 (974.0) o EQ419 o TS2802 (1137.1) o EQ509 o TS2803 (1266.0) o EQ542 o TS2804 (1282.9) o EQ546 o TS2805 (1299.2) o EQ546 o TS2806 (1300.2) o EQ546 o TS2807 (969.3) o DDC939 o TS2808 (1334.0) o DDC940 o TS3906 (1332.9) o xx o UDC403 o
[ EQ420 ]
C1 ENERGY= 967.3 kJ/mol ( -377.9510531 Hartree) Energy+ZPE= 950.4 kJ/mol ZPE= 0.0430939 CONNECTIONS: o TS379 (1125.3) o EQ38 o TS2276 (991.5) o EQ308 o TS2442 (1001.9) o EQ343 o TS2707 (968.1) o EQ394 o TS2754 (967.7) o EQ406 o TS2809 (1087.4) o EQ467 o TS2810 (1086.2) o EQ482
[ EQ421 ]
C1 ENERGY= 968.7 kJ/mol ( -377.9505131 Hartree) Energy+ZPE= 952.1 kJ/mol ZPE= 0.0432329 CONNECTIONS: o TS2211 (975.4) o EQ301 o TS2212 (1279.7) o EQ301 o TS2590 (1050.4) o EQ370 o TS2604 (1056.8) o EQ374 o TS2797 (977.4) o EQ417 o TS2811 (972.5) o EQ421 o TS2812 (1202.5) o EQ538 o TS2813 (1196.4) o DDC941 o TS2814 (1198.0) o DDC942 o TS2815 (1234.7) o DDC943
[ EQ422 ]
C1 ENERGY= 969.0 kJ/mol ( -377.9504125 Hartree) Energy+ZPE= 946.8 kJ/mol ZPE= 0.0411047 CONNECTIONS: o TS1630 (987.5) o EQ179 o TS2816 (976.1) o EQ422 o TS2817 (978.9) o EQ422 o TS2818 (1014.9) o DDC944 o UDC404 o
[ EQ423 ]
C1 ENERGY= 969.0 kJ/mol ( -377.9504085 Hartree) Energy+ZPE= 948.8 kJ/mol ZPE= 0.0418347 CONNECTIONS: o TS398 (993.0) o EQ39 o TS406 (969.1) o EQ40 o TS2819 (1118.8) o EQ483 o TS2820 (981.9) o DDC945 o TS2821 (1005.2) o DDC946
[ EQ424 ]
Cs ENERGY= 969.1 kJ/mol ( -377.9503568 Hartree) Energy+ZPE= 951.5 kJ/mol ZPE= 0.0428448 CONNECTIONS: o TS991 (1046.6) o EQ86 o TS1759 (985.7) o EQ205 o TS2300 (1039.9) o EQ312 o TS2822 (1058.4) o EQ428 o TS2823 (999.8) o EQ433 o TS2824 (1002.6) o DDC947 o TS2825 (1077.0) o DDC948 o UDC405 o o UDC406 o
[ EQ425 ]
C1 ENERGY= 971.9 kJ/mol ( -377.9492979 Hartree) Energy+ZPE= 952.0 kJ/mol ZPE= 0.0419740 CONNECTIONS: o TS1672 (972.9) o EQ186 o TS1693 (979.9) o EQ190
[ EQ426 ]
C1 ENERGY= 973.3 kJ/mol ( -377.9487827 Hartree) Energy+ZPE= 959.6 kJ/mol ZPE= 0.0443433 CONNECTIONS: o TS2379 (990.0) o EQ330 o TS2538 (1023.5) o EQ358 o TS2826 (986.3) o EQ436 o TS2827 (988.3) o DDC949 o TS2828 (992.8) o DDC950 o TS2829 (999.5) o DDC951 o UDC407 o
[ EQ427 ]
C1 ENERGY= 976.4 kJ/mol ( -377.9475731 Hartree) Energy+ZPE= 956.8 kJ/mol ZPE= 0.0420956 CONNECTIONS: o TS1927 (982.8) o EQ245 o TS2329 (1102.9) o EQ320 o TS2419 (1065.4) o EQ340 o TS2830 (991.0) o EQ427 o TS2831 (1067.3) o EQ427 o TS2832 (1025.9) o EQ440 o TS2833 (1079.7) o EQ440 o TS2834 (985.7) o DDC952 o TS2835 (988.4) o DDC953
[ EQ428 ]
Cs ENERGY= 976.7 kJ/mol ( -377.9474752 Hartree) Energy+ZPE= 956.7 kJ/mol ZPE= 0.0419416 CONNECTIONS: o TS1710 (992.9) o EQ195 o TS2029 (1026.9) o EQ265 o TS2822 (1058.4) o EQ424 o TS2836 (1005.6) o DDC954 o TS2837 (1006.2) o DDC955 o TS2838 (1075.5) o DDC956 o TS2839 (1094.2) o DDC957 o UDC408 o
[ EQ429 ]
C1 ENERGY= 978.3 kJ/mol ( -377.9468504 Hartree) Energy+ZPE= 957.9 kJ/mol ZPE= 0.0417824 CONNECTIONS: o TS2840 (993.9) o EQ432 o TS2841 (1032.8) o EQ452 o TS2842 (978.9) o DDC958 o TS2843 (980.1) o DDC959 o TS2844 (982.9) o DDC960 o TS2845 (983.0) o DDC961 o TS2846 (1024.9) o DDC962 o TS2847 (1027.0) o DDC963
[ EQ430 ]
C1 ENERGY= 980.5 kJ/mol ( -377.9460309 Hartree) Energy+ZPE= 956.8 kJ/mol ZPE= 0.0405377 CONNECTIONS: o TS2848 (982.2) o EQ430 o TS2849 (985.3) o DDC964 o TS2850 (1006.2) o DDC965 o TS2851 (1006.3) o DDC966
[ EQ431 ]
C1 ENERGY= 982.8 kJ/mol ( -377.9451431 Hartree) Energy+ZPE= 957.4 kJ/mol ZPE= 0.0398644 CONNECTIONS: o TS2852 (984.1) o EQ435 o TS2853 (1199.3) o EQ537 o TS2854 (985.8) o DDC967 o TS2855 (990.6) o DDC968 o TS2856 (1000.3) o DDC969 o TS2857 (1037.1) o DDC970 o TS2858 (1042.9) o DDC971 o TS2859 (1167.0) o DDC972 o TS2860 (1171.4) o DDC973 o TS2861 (1243.0) o DDC974
[ EQ432 ]
C1 ENERGY= 983.0 kJ/mol ( -377.9450854 Hartree) Energy+ZPE= 963.7 kJ/mol ZPE= 0.0421971 CONNECTIONS: o TS1153 (986.9) o EQ111 o TS2840 (993.9) o EQ429 o TS2862 (1034.2) o EQ437 o TS2863 (986.0) o DDC975 o TS2864 (991.6) o DDC976 o TS2865 (1130.3) o DDC977
[ EQ433 ]
C1 ENERGY= 983.2 kJ/mol ( -377.9449891 Hartree) Energy+ZPE= 964.5 kJ/mol ZPE= 0.0424152 CONNECTIONS: o TS1849 (1000.2) o EQ221 o TS1850 (1032.0) o EQ221 o TS1902 (1000.3) o EQ238 o TS2823 (999.8) o EQ424 o TS2866 (983.3) o EQ433 o TS2867 (1015.4) o EQ446 o TS2868 (1026.7) o DDC978 o TS2869 (1079.2) o DDC979 o UDC409 o
[ EQ434 ]
C1 ENERGY= 983.8 kJ/mol ( -377.9447718 Hartree) Energy+ZPE= 959.4 kJ/mol ZPE= 0.0402615 CONNECTIONS: o TS2870 (1024.5) o EQ455
[ EQ435 ]
C1 ENERGY= 984.0 kJ/mol ( -377.9446813 Hartree) Energy+ZPE= 957.8 kJ/mol ZPE= 0.0395722 CONNECTIONS: o TS2852 (984.1) o EQ431 o TS2871 (1198.5) o EQ529 o TS2872 (1210.6) o EQ539 o TS2873 (986.2) o DDC980 o TS2874 (988.8) o DDC981 o TS2875 (994.8) o DDC982 o TS2876 (1043.2) o DDC983 o TS2877 (1130.3) o DDC984 o TS2878 (1203.2) o DDC985 o TS2879 (1274.5) o DDC986
[ EQ436 ]
Cs ENERGY= 984.5 kJ/mol ( -377.9445166 Hartree) Energy+ZPE= 971.1 kJ/mol ZPE= 0.0444372 CONNECTIONS: o TS2826 (986.3) o EQ426 o TS2880 (1103.2) o DDC987 o UDC410 o
[ EQ437 ]
C1 ENERGY= 986.2 kJ/mol ( -377.9438472 Hartree) Energy+ZPE= 966.7 kJ/mol ZPE= 0.0421288 CONNECTIONS: o TS1154 (991.4) o EQ111 o TS2862 (1034.2) o EQ432 o TS2881 (999.9) o EQ439 o TS2882 (988.6) o DDC988 o TS2883 (998.5) o DDC989 o TS2884 (1031.6) o DDC990
[ EQ438 ]
Cs ENERGY= 987.4 kJ/mol ( -377.9434014 Hartree) Energy+ZPE= 973.6 kJ/mol ZPE= 0.0442866 CONNECTIONS: o TS804 (1100.6) o EQ70 o TS1636 (1118.4) o EQ180 o TS2885 (1040.4) o EQ444 o TS2886 (1168.0) o EQ495 o TS2887 (1077.7) o DDC991 o TS2888 (1085.6) o DDC992 o TS2889 (1088.0) o DDC993 o TS2890 (1145.7) o DDC994 o TS2891 (1176.9) o DDC995 o TS2892 (1181.6) o DDC996 o UDC411 o
[ EQ439 ]
C1 ENERGY= 988.2 kJ/mol ( -377.9430788 Hartree) Energy+ZPE= 967.5 kJ/mol ZPE= 0.0416757 CONNECTIONS: o TS1083 (993.2) o EQ100 o TS2881 (999.9) o EQ437 o TS2893 (988.3) o DDC997 o TS2894 (994.1) o DDC998 o TS2895 (995.5) o DDC999 o UDC412 o
[ EQ440 ]
C1 ENERGY= 989.3 kJ/mol ( -377.9426923 Hartree) Energy+ZPE= 972.8 kJ/mol ZPE= 0.0432747 CONNECTIONS: o TS2324 (996.4) o EQ319 o TS2420 (1027.6) o EQ340 o TS2421 (1103.1) o EQ340 o TS2832 (1025.9) o EQ427 o TS2833 (1079.7) o EQ427 o TS2896 (989.8) o EQ440 o TS2897 (1046.4) o EQ440 o TS2898 (1029.3) o EQ442 o TS2899 (1210.3) o EQ508 o TS2900 (1194.5) o EQ536 o TS2901 (1206.4) o EQ536 o UDC413 o o UDC414 o
[ EQ441 ]
C1 ENERGY= 996.0 kJ/mol ( -377.9401245 Hartree) Energy+ZPE= 981.2 kJ/mol ZPE= 0.0439014 CONNECTIONS: o TS1937 (1001.5) o EQ247 o TS2539 (997.7) o EQ358 o TS2902 (996.2) o DDC1000
[ EQ442 ]
C2 ENERGY= 998.5 kJ/mol ( -377.9391847 Hartree) Energy+ZPE= 981.7 kJ/mol ZPE= 0.0431514 CONNECTIONS: o TS1928 (1032.6) o EQ245 o TS2320 (1007.0) o EQ318 o TS2422 (1045.7) o EQ340 o TS2423 (1059.4) o EQ340 o TS2898 (1029.3) o EQ440 o TS2903 (1024.6) o EQ442 o TS2904 (1140.2) o DDC1001 o TS2905 (1145.7) o DDC1002
[ EQ443 ]
C1 ENERGY= 1003.8 kJ/mol ( -377.9371393 Hartree) Energy+ZPE= 977.8 kJ/mol ZPE= 0.0396499 CONNECTIONS: o TS2906 (1004.1) o DDC1003 o TS2907 (1151.4) o DDC1004 o TS2908 (1152.0) o DDC1005 o TS2909 (1179.9) o DDC1006
[ EQ444 ]
Cs ENERGY= 1006.2 kJ/mol ( -377.9362459 Hartree) Energy+ZPE= 992.4 kJ/mol ZPE= 0.0442888 CONNECTIONS: o TS2605 (1103.1) o EQ374 o TS2885 (1040.4) o EQ438 o TS2910 (1109.3) o DDC1007 o TS2911 (1110.1) o DDC1008 o TS2912 (1136.2) o DDC1009 o TS2913 (1200.7) o DDC1010 o UDC415 o
[ EQ445 ]
C1 ENERGY= 1006.4 kJ/mol ( -377.9361663 Hartree) Energy+ZPE= 993.1 kJ/mol ZPE= 0.0444955 CONNECTIONS: o TS458 (1020.9) o EQ43 o TS720 (1029.5) o EQ61 o TS805 (1024.3) o EQ70 o TS2277 (1024.3) o EQ308 o TS2278 (1115.5) o EQ308 o TS2914 (1019.0) o EQ449 o TS2915 (1042.3) o EQ449 o TS2916 (1322.0) o EQ451 o TS2917 (1307.4) o EQ520 o TS2918 (1229.6) o EQ531 o TS2919 (1229.9) o EQ531 o TS2920 (1234.7) o EQ534 o TS2921 (1236.2) o EQ534 o UDC416 o
[ EQ446 ]
Cs ENERGY= 1007.1 kJ/mol ( -377.9358829 Hartree) Energy+ZPE= 987.7 kJ/mol ZPE= 0.0421475 CONNECTIONS: o TS2080 (1031.8) o EQ275 o TS2867 (1015.4) o EQ433 o TS2922 (1032.4) o DDC1011 o UDC417 o
[ EQ447 ]
C1 ENERGY= 1014.0 kJ/mol ( -377.9332569 Hartree) Energy+ZPE= 999.4 kJ/mol ZPE= 0.0439866 CONNECTIONS: o TS459 (1086.1) o EQ43 o TS490 (1054.7) o EQ44 o TS511 (1041.1) o EQ45 o TS663 (1026.9) o EQ56 o TS730 (1067.3) o EQ62 o TS1820 (1047.3) o EQ217 o TS1821 (1073.1) o EQ217 o TS1929 (1042.2) o EQ245 o TS2172 (1092.9) o EQ295 o TS2730 (1197.5) o EQ400 o TS2923 (1077.2) o EQ459 o TS2924 (1070.5) o EQ478 o TS2925 (1053.1) o EQ479 o TS2926 (1134.3) o EQ486 o TS2927 (1199.5) o EQ530 o TS2928 (1205.1) o EQ532 o TS2929 (1206.7) o EQ534 o TS2930 (1212.0) o DDC1012 o UDC418 o
[ EQ448 ]
C2v ENERGY= 1016.4 kJ/mol ( -377.9323640 Hartree) Energy+ZPE= 1000.3 kJ/mol ZPE= 0.0434215 CONNECTIONS: o TS2321 (1040.7) o EQ318 o TS2424 (1028.1) o EQ340 o TS2931 (1349.9) o DDC1013
[ EQ449 ]
C1 ENERGY= 1016.5 kJ/mol ( -377.9323103 Hartree) Energy+ZPE= 1002.4 kJ/mol ZPE= 0.0441916 CONNECTIONS: o TS806 (1030.0) o EQ70 o TS1822 (1018.7) o EQ217 o TS2292 (1031.9) o EQ310 o TS2293 (1112.2) o