32
7-D2
 C                  0.86725700    1.12058800    2.82360100
 C                  0.30093900    0.67597800    1.65211400
 C                  0.20661700    1.75160100    0.68038400
 C                  0.53568900    3.00329800    1.25526300
 S                  1.17633300    2.82605700    2.87658000
 C                 -0.20660500    1.75160000   -0.68039200
 C                 -0.30092800    0.67598200   -1.65213000
 C                 -0.86724300    1.12061000   -2.82361600
 S                 -1.17634900    2.82606800   -2.87657100
 C                 -0.53568800    3.00330200   -1.25525900
 C                  0.86724300   -1.12061000   -2.82361600
 C                  0.30092800   -0.67598200   -1.65213000
 C                  0.20660500   -1.75160000   -0.68039200
 C                  0.53568800   -3.00330200   -1.25525900
 S                  1.17634900   -2.82606800   -2.87657100
 C                 -0.20661700   -1.75160100    0.68038400
 C                 -0.30093900   -0.67597800    1.65211400
 C                 -0.86725700   -1.12058800    2.82360100
 S                 -1.17633300   -2.82605700    2.87658000
 C                 -0.53568900   -3.00329800    1.25526300
 C                  0.29876700    4.23567800    0.62248100
 C                 -0.29876700    4.23567900   -0.62247000
 C                 -0.29876700   -4.23567800    0.62248100
 C                  0.29876700   -4.23567900   -0.62247000
 H                  1.09110700    0.51351900    3.69000100
 H                 -1.09111300    0.51354200   -3.69001200
 H                  1.09111300   -0.51354200   -3.69001200
 H                 -1.09110700   -0.51351900    3.69000100
 H                  0.54499400    5.16748000    1.12212300
 H                 -0.54500600    5.16748200   -1.12210600
 H                 -0.54499400   -5.16748000    1.12212300
 H                  0.54500600   -5.16748200   -1.12210600
32
7-TS
 C                  0.50130000    1.25806300   -2.91745000
 C                  0.12156400    0.72950700   -1.70153900
 C                 -0.09756100    1.78881000   -0.71981000
 C                 -0.05994700    3.06193500   -1.35795000
 S                  0.40602200    2.97319900   -3.03805100
 C                 -0.18607000    1.78867700    0.71412400
 C                  0.00578300    0.74740400    1.73588600
 C                  0.18607000    1.33665500    2.97159700
 S                 -0.05907900    3.03436100    3.04895600
 C                 -0.28825300    3.07371500    1.32300000
 C                 -0.18607000   -1.33665500    2.97159700
 C                 -0.00578300   -0.74740400    1.73588600
 C                  0.18607000   -1.78867700    0.71412400
 C                  0.28825300   -3.07371500    1.32300000
 S                  0.05907900   -3.03436100    3.04895600
 C                  0.09756100   -1.78881000   -0.71981000
 C                 -0.12156400   -0.72950700   -1.70153900
 C                 -0.50130000   -1.25806300   -2.91745000
 S                 -0.40602200   -2.97319900   -3.03805100
 C                  0.05994700   -3.06193500   -1.35795000
 C                 -0.27134700    4.29318100   -0.72261700
 C                 -0.40235400    4.29590500    0.64407800
 C                  0.27134700   -4.29318100   -0.72261700
 C                  0.40235400   -4.29590500    0.64407800
 H                  0.82962100    0.69497200   -3.77815900
 H                  0.47779400    0.84125800    3.88338900
 H                 -0.47779400   -0.84125800    3.88338900
 H                 -0.82962100   -0.69497200   -3.77815900
 H                 -0.27727700    5.21612800   -1.29414700
 H                 -0.51585500    5.22245900    1.19851300
 H                  0.27727700   -5.21612800   -1.29414700
 H                  0.51585500   -5.22245900    1.19851300
32
7-C2v
 C                  0.37789200    1.29550100    2.94286300
 C                  0.07455200    0.73891100    1.71686500
 C                 -0.13240700    1.79162300    0.71812400
 C                 -0.15257900    3.07088000    1.34555500
 S                  0.21542400    3.00455600    3.04926800
 C                 -0.13240700    1.79162300   -0.71812400
 C                  0.07455200    0.73891100   -1.71686500
 C                  0.37789200    1.29550100   -2.94286300
 S                  0.21542400    3.00455600   -3.04926800
 C                 -0.15257900    3.07088000   -1.34555500
 C                 -0.37789200   -1.29550100   -2.94286300
 C                 -0.07455200   -0.73891100   -1.71686500
 C                  0.13240700   -1.79162300   -0.71812400
 C                  0.15257900   -3.07088000   -1.34555500
 S                 -0.21542400   -3.00455600   -3.04926800
 C                  0.13240700   -1.79162300    0.71812400
 C                 -0.07455200   -0.73891100    1.71686500
 C                 -0.37789200   -1.29550100    2.94286300
 S                 -0.21542400   -3.00455600    3.04926800
 C                  0.15257900   -3.07088000    1.34555500
 C                 -0.31107700    4.29846800    0.68657300
 C                 -0.31107700    4.29846800   -0.68657300
 C                  0.31107700   -4.29846800    0.68657300
 C                  0.31107700   -4.29846800   -0.68657300
 H                  0.69981300    0.76019500    3.82277100
 H                  0.69981300    0.76019500   -3.82277100
 H                 -0.69981300   -0.76019500   -3.82277100
 H                 -0.69981300   -0.76019500    3.82277100
 H                 -0.36339600    5.22384700    1.25189400
 H                 -0.36339600    5.22384700   -1.25189400
 H                  0.36339600   -5.22384700    1.25189400
 H                  0.36339600   -5.22384700   -1.25189400
44
2-D2
 C                 -2.73508400    1.02903600    1.08640900
 C                 -1.61965700    0.64360100    0.36944500
 C                 -0.66319000    1.72978000    0.24822300
 C                 -1.20409300    2.97034400    0.64891500
 S                 -2.74519800    2.74731000    1.45528200
 C                  0.66319000    1.72978000   -0.24822300
 C                  1.61965700    0.64360100   -0.36944500
 C                  2.73508400    1.02903600   -1.08640900
 S                  2.74519800    2.74731000   -1.45528200
 C                  1.20409300    2.97034400   -0.64891500
 C                  2.73508400   -1.02903600    1.08640900
 C                  1.61965700   -0.64360100    0.36944500
 C                  0.66319000   -1.72978000    0.24822300
 C                  1.20409300   -2.97034400    0.64891500
 S                  2.74519800   -2.74731000    1.45528200
 C                 -0.66319000   -1.72978000   -0.24822300
 C                 -1.61965700   -0.64360100   -0.36944500
 C                 -2.73508400   -1.02903600   -1.08640900
 S                 -2.74519800   -2.74731000   -1.45528200
 C                 -1.20409300   -2.97034400   -0.64891500
 C                 -0.59198000    4.20115100    0.36003900
 C                  0.59198000    4.20115100   -0.36003900
 C                 -0.59198000   -4.20115100   -0.36003900
 C                  0.59198000   -4.20115100    0.36003900
 C                 -3.88966900    0.20457600    1.57230400
 C                  3.88966900    0.20457600   -1.57230400
 C                  3.88966900   -0.20457600    1.57230400
 C                 -3.88966900   -0.20457600   -1.57230400
 H                 -1.06030700    5.13439000    0.65721100
 H                  1.06030700    5.13439000   -0.65721100
 H                 -1.06030700   -5.13439000   -0.65721100
 H                  1.06030700   -5.13439000    0.65721100
 H                 -3.70340500   -0.85686100    1.39454900
 H                 -4.83010100    0.47545600    1.07601700
 H                 -4.03697300    0.35165200    2.64895500
 H                  3.70340500   -0.85686100   -1.39454900
 H                  4.03697300    0.35165200   -2.64895500
 H                  4.83010100    0.47545600   -1.07601700
 H                  3.70340500    0.85686100    1.39454900
 H                  4.03697300   -0.35165200    2.64895500
 H                  4.83010100   -0.47545600    1.07601700
 H                 -3.70340500    0.85686100   -1.39454900
 H                 -4.83010100   -0.47545600   -1.07601700
 H                 -4.03697300   -0.35165200   -2.64895500
44
2-TS
 C                 -2.52310600   -1.68350600   -0.80117600
 C                 -1.45774000   -1.08144300   -0.15991400
 C                 -0.23081700   -1.83428600   -0.23743000
 C                 -0.50653600   -3.13810400   -0.73432100
 S                 -2.13101400   -3.28795000   -1.35974800
 C                  1.11897200   -1.51582600    0.15522500
 C                  1.93360400   -0.25167100    0.30672000
 C                  3.24764700   -0.61857100    0.63953100
 S                  3.50164800   -2.32340900    0.84327500
 C                  1.90650500   -2.68528200    0.32844800
 C                  2.45849700    2.20931600   -0.30829400
 C                  1.53730600    1.17038600   -0.10765400
 C                  0.16277200    1.72956100   -0.39559400
 C                  0.20752400    3.01371100   -0.98921500
 S                  1.83098700    3.55539300   -1.23995900
 C                 -1.12957700    1.41593700    0.14149900
 C                 -1.69907600    0.16266600    0.56797400
 C                 -2.81732200    0.30442700    1.35781600
 S                 -3.36861700    1.96866300    1.41003400
 C                 -2.06242900    2.46214400    0.34345000
 C                  0.35999000   -4.23077000   -0.63118700
 C                  1.56324700   -4.00538300   -0.01094200
 C                 -1.97060000    3.71023500   -0.28174400
 C                 -0.84430300    3.94775300   -1.03869300
 C                 -3.89628100   -1.15460900   -1.09477300
 C                  4.62125900    0.01783200    0.70615200
 C                  3.74976900    2.67525800    0.34781300
 C                 -3.60313100   -0.74994200    2.07441700
 H                  0.07232100   -5.21403800   -0.98960400
 H                  2.27754700   -4.80724300    0.14968200
 H                 -2.74801100    4.45893500   -0.16755900
 H                 -0.69612200    4.90202200   -1.53500200
 H                 -3.93796900   -0.07401600   -0.94404100
 H                 -4.66238400   -1.61531100   -0.45769000
 H                 -4.17104900   -1.36590300   -2.13484400
 H                  4.78027400    0.66292500    1.56959800
 H                  5.37958000   -0.76813600    0.77121700
 H                  4.83857500    0.57014200   -0.20644100
 H                  4.66328100    2.50156000   -0.22535100
 H                  3.68011400    3.75614000    0.49998300
 H                  3.85472500    2.24394000    1.33831400
 H                 -3.14246400   -1.72955500    1.92633000
 H                 -4.64302200   -0.80031400    1.72746000
 H                 -3.63050900   -0.54330000    3.15167400
44
2-C2v
 C                 -0.73468000    1.20188100   -2.87387400
 C                 -0.19697500    0.71210700   -1.69136600
 C                  0.00833300    1.79295500   -0.71669800
 C                 -0.10211200    3.06042500   -1.34493400
 S                 -0.66440600    2.94166700   -2.99558800
 C                  0.00832100    1.79295300    0.71671700
 C                 -0.19699200    0.71210300    1.69137800
 C                 -0.73474600    1.20186300    2.87386900
 S                 -0.66450100    2.94164900    2.99558900
 C                 -0.10215000    3.06042100    1.34495600
 C                  0.73474600   -1.20186300    2.87386900
 C                  0.19699200   -0.71210300    1.69137800
 C                 -0.00832100   -1.79295300    0.71671700
 C                  0.10215000   -3.06042100    1.34495600
 S                  0.66450100   -2.94164900    2.99558900
 C                 -0.00833300   -1.79295500   -0.71669800
 C                  0.19697500   -0.71210700   -1.69136600
 C                  0.73468000   -1.20188100   -2.87387400
 S                  0.66440600   -2.94166700   -2.99558800
 C                  0.10211200   -3.06042500   -1.34493400
 C                  0.00001100    4.29441600   -0.68857000
 C                 -0.00001100    4.29441400    0.68859800
 C                 -0.00001100   -4.29441600   -0.68857000
 C                  0.00001100   -4.29441400    0.68859800
 C                 -1.43683100    0.49197200   -3.99713600
 C                 -1.43696000    0.49194100    3.99708500
 C                  1.43696000   -0.49194100    3.99708500
 C                  1.43683100   -0.49197200   -3.99713600
 H                 -0.02739900    5.22315400   -1.25029400
 H                 -0.02743800    5.22315000    1.25032500
 H                  0.02739900   -5.22315400   -1.25029400
 H                  0.02743800   -5.22315000    1.25032500
 H                 -1.54053100   -0.57359900   -3.78667100
 H                 -0.91757100    0.60293700   -4.95684600
 H                 -2.44000800    0.91691300   -4.12496300
 H                 -1.54061700   -0.57363300    3.78661800
 H                 -2.44015800    0.91685600    4.12483000
 H                 -0.91777700    0.60293000    4.95683300
 H                  1.54061700    0.57363300    3.78661800
 H                  2.44015800   -0.91685600    4.12483000
 H                  0.91777700   -0.60293000    4.95683300
 H                  1.54053100    0.57359900   -3.78667100
 H                  0.91757100   -0.60293700   -4.95684600
 H                  2.44000800   -0.91691300   -4.12496300
38
1-D2
 C                 -2.86346100    1.35578600    0.84144800
 C                 -1.75289400    0.74464400    0.27725400
 C                 -0.63750700    1.66683300    0.19227600
 C                 -1.02876900    2.97344800    0.44673400
 S                 -2.65240900    3.09611100    1.03496900
 C                  0.75315500    1.61786700   -0.19215000
 C                  1.80091800    0.61951800   -0.27716100
 C                  2.95172500    1.15102700   -0.84134800
 S                  2.86346100    2.90184800   -1.03524300
 C                  1.23531900    2.89371500   -0.44672100
 C                  2.86346100   -1.35578600    0.84144800
 C                  1.75289400   -0.74464400    0.27725400
 C                  0.63750700   -1.66683300    0.19227600
 C                  1.02876900   -2.97344800    0.44673400
 S                  2.65240900   -3.09611100    1.03496900
 C                 -0.75315500   -1.61786700   -0.19215000
 C                 -1.80091800   -0.61951800   -0.27716100
 C                 -2.95172500   -1.15102700   -0.84134800
 S                 -2.86346100   -2.90184800   -1.03524300
 C                 -1.23531900   -2.89371500   -0.44672100
 S                  0.14751100    4.19024800   -0.00004700
 S                 -0.14751100   -4.19024800   -0.00004700
 C                  4.11958600   -0.75442200    1.40190400
 C                  4.16252800    0.46275300   -1.40157300
 C                 -4.11958600    0.75442200    1.40190400
 C                 -4.16252800   -0.46275300   -1.40157300
 H                  4.03314300    0.33450100    1.42740200
 H                  5.01534500   -1.01181300    0.82353200
 H                  4.28197200   -1.10478100    2.42808200
 H                  3.99976400   -0.61741500   -1.42679900
 H                  5.07414300    0.65667800   -0.82321800
 H                  4.34918100    0.80057800   -2.42782500
 H                 -4.03314300   -0.33450100    1.42740200
 H                 -5.01534500    1.01181300    0.82353200
 H                 -4.28197200    1.10478100    2.42808200
 H                 -3.99976400    0.61741500   -1.42679900
 H                 -5.07414300   -0.65667800   -0.82321800
 H                 -4.34918100   -0.80057800   -2.42782500
38
1-TS
 C                 -3.06484000    0.98255300    0.76264500
 C                 -1.87359200    0.51405300    0.22945100
 C                 -0.88499300    1.55552400    0.06145800
 C                 -1.49459400    2.79521800    0.23075500
 S                 -3.11698600    2.73567300    0.81848700
 C                  0.54605200    1.69379800   -0.24364600
 C                  1.82726900    0.92724000   -0.13460900
 C                  2.89698900    1.82675900   -0.27007800
 S                  2.41997000    3.47493800   -0.58947900
 C                  0.77885500    3.05230200   -0.46680400
 C                  3.19017900   -1.24618000    0.27118200
 C                  1.96966900   -0.56521200    0.13530800
 C                  0.85652900   -1.56036600    0.24294900
 C                  1.34205400   -2.85056900    0.46471100
 S                  3.03337200   -2.95523600    0.58835800
 C                 -0.57500800   -1.69487000   -0.06162900
 C                 -1.74283400   -0.85899100   -0.22818600
 C                 -2.82442200   -1.54393100   -0.76104000
 S                 -2.54412900   -3.27520800   -0.81848300
 C                 -0.93931300   -3.02733700   -0.23179700
 S                 -0.53088700    4.16775700   -0.20250100
 S                  0.26678300   -4.19330100    0.19963100
 C                  4.67486600   -0.98666900    0.10072400
 C                  4.40365300    1.85296600   -0.09727600
 C                 -4.21154700    0.23966600    1.38399100
 C                 -4.09136500   -1.03088200   -1.38114100
 H                  5.12187900   -0.38258200    0.88858500
 H                  4.89234200   -0.54164000   -0.86918300
 H                  5.20831000   -1.94251800    0.11348900
 H                  4.95822700    1.34461900   -0.88436100
 H                  4.69974100    1.45688300    0.87303800
 H                  4.74652000    2.89251900   -0.10914800
 H                 -3.96843700   -0.82171000    1.47272400
 H                 -5.14240500    0.32826200    0.81026600
 H                 -4.41123100    0.62749100    2.39019400
 H                 -4.05324300    0.05733800   -1.46955500
 H                 -4.98822500   -1.29391800   -0.80672400
 H                 -4.21506700   -1.44914200   -2.38736200
38
1-C2v
 C                 -0.43249500    1.40926900    2.96161600
 C                 -0.04807900    0.73432700    1.80941700
 C                  0.26732200    1.66850600    0.73031700
 C                  0.30409700    2.97457400    1.20653200
 S                 -0.16947900    3.14224600    2.86034500
 C                  0.26729000    1.66850800   -0.73031800
 C                 -0.04809200    0.73432500   -1.80941700
 C                 -0.43252100    1.40926200   -2.96161700
 S                 -0.16953000    3.14224100   -2.86034500
 C                  0.30403800    2.97457800   -1.20653200
 C                  0.43252100   -1.40926200   -2.96161700
 C                  0.04809200   -0.73432500   -1.80941700
 C                 -0.26729000   -1.66850800   -0.73031800
 C                 -0.30403800   -2.97457800   -1.20653200
 S                  0.16953000   -3.14224100   -2.86034500
 C                 -0.26732200   -1.66850600    0.73031700
 C                  0.04807900   -0.73432700    1.80941700
 C                  0.43249500   -1.40926900    2.96161600
 S                  0.16947900   -3.14224600    2.86034500
 C                 -0.30409700   -2.97457400    1.20653200
 S                  0.43249500    4.22570700   -0.00000200
 S                 -0.43249500   -4.22570700   -0.00000200
 C                  1.16571500   -0.93069400   -4.18339600
 C                 -1.16571500    0.93069400   -4.18339600
 C                 -1.16568200    0.93070800    4.18340200
 C                  1.16568200   -0.93070800    4.18340200
 H                  1.49586900    0.10122200   -4.04588700
 H                  0.56320500   -0.97752900   -5.09815200
 H                  2.05480700   -1.55069900   -4.34802600
 H                 -1.49586900   -0.10122200   -4.04588700
 H                 -0.56320500    0.97752900   -5.09815200
 H                 -2.05480700    1.55069900   -4.34802600
 H                 -0.56316400    0.97754400    5.09815200
 H                 -1.49584300   -0.10120600    4.04589800
 H                 -2.05476900    1.55072000    4.34803700
 H                  1.49584300    0.10120600    4.04589800
 H                  0.56316400   -0.97754400    5.09815200
 H                  2.05476900   -1.55072000    4.34803700
26
4-D2
 C                 -0.44948600    2.99673300    1.35992100
 C                 -0.15401700    1.81208900    0.72052800
 C                 -0.10548300    0.71768700    1.66973200
 C                 -0.24255600    1.18667200    2.97577300
 S                 -0.55578900    2.88238800    3.08915300
 C                  0.10548300   -0.71768700    1.66973200
 C                  0.15401700   -1.81208900    0.72052800
 C                  0.44948600   -2.99673300    1.35992100
 S                  0.55578900   -2.88238800    3.08915300
 C                  0.24255600   -1.18667200    2.97577300
 C                 -0.44948600   -2.99673300   -1.35992100
 C                 -0.15401700   -1.81208900   -0.72052800
 C                 -0.10548300   -0.71768700   -1.66973200
 C                 -0.24255600   -1.18667200   -2.97577300
 S                 -0.55578900   -2.88238800   -3.08915300
 C                  0.10548300    0.71768700   -1.66973200
 C                  0.15401700    1.81208900   -0.72052800
 C                  0.44948600    2.99673300   -1.35992100
 S                  0.55578900    2.88238800   -3.08915300
 C                  0.24255600    1.18667200   -2.97577300
 S                  0.00000000    0.00000000    4.23172100
 S                  0.00000000    0.00000000   -4.23172100
 H                  0.62167200    3.95946500   -0.90079700
 H                 -0.62167200    3.95946500    0.90079700
 H                 -0.62167200   -3.95946500   -0.90079700
 H                  0.62167200   -3.95946500    0.90079700
26
4-TS
 C                  0.00000200   -1.41737800    3.04267700
 C                  0.00000000   -0.73953900    1.84160700
 C                  0.00000000   -1.67738700    0.72945200
 C                  0.00000000   -2.99230800    1.20336400
 S                  0.00000200   -3.14226600    2.91951100
 C                  0.00000000   -1.67738700   -0.72945200
 C                 -0.00000100   -0.73953900   -1.84160700
 C                 -0.00000100   -1.41737800   -3.04267700
 S                 -0.00000200   -3.14226600   -2.91951100
 C                 -0.00000100   -2.99230800   -1.20336400
 C                  0.00000100    1.41737800   -3.04267700
 C                  0.00000100    0.73953900   -1.84160700
 C                  0.00000000    1.67738700   -0.72945200
 C                  0.00000100    2.99230800   -1.20336400
 S                  0.00000200    3.14226600   -2.91951100
 C                  0.00000000    1.67738700    0.72945200
 C                  0.00000000    0.73953900    1.84160700
 C                 -0.00000200    1.41737800    3.04267700
 S                 -0.00000200    3.14226600    2.91951100
 C                  0.00000000    2.99230800    1.20336400
 S                  0.00000000   -4.24772600    0.00000000
 S                  0.00000000    4.24772600    0.00000000
 H                 -0.00000200    0.99793400    4.03688400
 H                  0.00000200   -0.99793400    4.03688400
 H                  0.00000100    0.99793400   -4.03688400
 H                 -0.00000100   -0.99793400   -4.03688400