57
3a E=-1325,017504
 C                 -2.97231600   -0.57923900   -1.14405300
 C                 -1.77835700   -0.12596100   -0.59563800
 C                 -1.79118800    0.76142700    0.48815900
 C                 -2.98880400    1.21513000    1.02471000
 C                 -4.19575500    0.78054500    0.46242500
 C                 -4.18649200   -0.13104500   -0.61010700
 H                 -3.00480100   -1.27072700   -1.98123300
 H                 -3.02720200    1.90685000    1.86217700
 O                 -5.36341800   -0.56136400   -1.18993700
 O                 -5.38013800    1.23262300    1.00748800
 C                 -6.13291000   -1.45633900   -0.37987400
 H                 -7.01477800   -1.71837200   -0.96961100
 H                 -5.56098800   -2.36654900   -0.15681700
 H                 -6.44100300   -0.98056800    0.55688800
 C                 -6.12531800    2.12179800    0.16927300
 H                 -7.01929500    2.39531000    0.73503800
 H                 -5.54357800    3.02709000   -0.04959800
 H                 -6.41351100    1.63732300   -0.76915300
 C                 -0.36227800    0.99653400    0.93816100
 H                 -0.18768300    1.96553000    1.41699900
 C                 -0.34322600   -0.41180600   -0.99417900
 C                  0.41672000    0.82001000   -0.41341200
 H                  0.31674300    1.72525700   -1.02223900
 C                 -0.14446200   -0.66257000   -2.48888600
 H                  0.91460400   -0.77827100   -2.73994400
 H                 -0.66157300   -1.57692900   -2.80405000
 H                 -0.54848500    0.16882900   -3.07774100
 C                  0.37723200   -1.50034300   -0.11608500
 H                  0.24379500   -2.51914900   -0.48765200
 C                  1.85456000    0.33987800   -0.26141800
 C                  1.83619800   -1.01684600   -0.18847600
 C                  0.03878900   -0.14503500    1.90430900
 H                  1.08140100    0.01605600    2.23844300
 H                 -0.59361200   -0.11440600    2.80000800
 N                 -0.14665400   -1.44784600    1.26154200
 C                  0.23406300   -2.55897600    2.12106000
 H                 -0.36943200   -2.51772500    3.03614200
 H                  0.02417900   -3.50449500    1.61236400
 H                  1.29905000   -2.56566000    2.40837200
 C                  2.97485600    1.29354400   -0.14815800
 C                  3.97616800    1.14075700    0.82774300
 C                  3.03580200    2.41806700   -0.99045200
 C                  5.00441500    2.07155300    0.94871900
 H                  3.93299000    0.29345500    1.50420900
 C                  4.07422400    3.34171900   -0.87936500
 H                  2.27681000    2.55957800   -1.75451400
 C                  5.06110900    3.17423300    0.09278900
 H                  5.76162900    1.93887100    1.71702900
 H                  4.10841400    4.19556400   -1.55080500
 H                  5.86456700    3.89971700    0.18768800
 C                  2.93111100   -2.00060300   -0.12914700
 O                  2.77804900   -3.15804000    0.22585800
 O                  4.11878400   -1.52438700   -0.57216100
 C                  5.19699000   -2.47063200   -0.56974200
 H                  5.38020400   -2.84858600    0.44003500
 H                  4.97014000   -3.31608000   -1.22525700
 H                  6.06499400   -1.92243900   -0.93769700
57
TS1a E=-1324.927380 E(TDDF)= -1324.939214 
 C                 -2.80587700   -0.91235700   -0.90073500
 C                 -1.62492900   -0.26023500   -0.52578400
 C                 -1.68451000    0.96725600    0.16825500
 C                 -2.90730100    1.56299000    0.44882000
 C                 -4.09003000    0.92521500    0.05303700
 C                 -4.03641100   -0.32538400   -0.60439500
 H                 -2.79903000   -1.86124900   -1.42896700
 H                 -2.98343100    2.51664600    0.96435500
 O                 -5.18916200   -0.95758000   -1.01639200
 O                 -5.29306300    1.51784600    0.35972000
 C                 -5.98628300   -1.50317500    0.04164400
 H                 -6.84942300   -1.96914900   -0.43890300
 H                 -5.42318000   -2.26575800    0.59542200
 H                 -6.32172700   -0.72217900    0.73146400
 C                 -6.03167800    2.01303700   -0.76532200
 H                 -6.94903700    2.44351000   -0.35775300
 H                 -5.46267600    2.79434600   -1.28534700
 H                 -6.27642300    1.20907900   -1.46614400
 C                 -0.28399000    1.39176000    0.54093300
 H                 -0.13281400    2.47630700    0.57109300
 C                 -0.22132500   -0.62769200   -0.76796900
 C                  0.57952800    0.67212500   -0.57347600
 H                  0.54364100    1.28174600   -1.48692800
 C                  0.10196400   -1.53491100   -1.93286200
 H                  1.17943900   -1.59880900   -2.10192800
 H                 -0.27410100   -2.55261100   -1.77493400
 H                 -0.36586600   -1.14988500   -2.85004100
 C                  0.56115600   -1.38193900    0.88018100
 H                  0.34495100   -2.44704600    0.93074300
 C                  1.97855100    0.29798600   -0.14726700
 C                  1.90272600   -1.05516100    0.42005300
 C                  0.10299400    0.77872200    1.91460100
 H                  1.15338100    1.02286800    2.12214000
 H                 -0.51529800    1.19733000    2.71390300
 N                 -0.04980900   -0.67396300    1.92455300
 C                 -1.22668000   -1.24706400    2.55971400
 H                 -1.07795500   -2.32554600    2.67198000
 H                 -1.33521700   -0.81391100    3.55989100
 H                 -2.16256600   -1.08014400    2.00835300
 C                  3.08999500    1.18801300   -0.17196700
 C                  4.31148100    0.88261000    0.49901700
 C                  3.02118900    2.45307400   -0.82795100
 C                  5.37204200    1.77532900    0.50960300
 H                  4.39947600   -0.06440200    1.01771800
 C                  4.09190900    3.33496100   -0.81631600
 H                  2.11642900    2.73284400   -1.35934100
 C                  5.27938500    3.00914600   -0.14841500
 H                  6.28492700    1.51164200    1.03850400
 H                  4.00455900    4.28775900   -1.33322200
 H                  6.11575700    3.70242800   -0.14170100
 C                  2.73273200   -2.20071300    0.09269600
 O                  2.51092000   -3.35929700    0.44072600
 O                  3.82300200   -1.87291300   -0.66593300
 C                  4.69758100   -2.96206700   -0.97139300
 H                  5.07183700   -3.43412000   -0.05785100
 H                  4.18337500   -3.72192200   -1.56789400
 H                  5.52075200   -2.52562700   -1.53966900
57
Fa <-> Ga E=-1324.966566
 C                  2.83179900    0.34023100   -1.51059600
 C                  1.66866000   -0.18621200   -0.89572600
 C                  1.79919500   -0.92251000    0.31715800
 C                  3.04488600   -1.15765400    0.87305300
 C                  4.19691800   -0.65185800    0.24715100
 C                  4.07623900    0.11578600   -0.93684000
 H                  2.78186100    0.91510700   -2.43019400
 H                  3.17252700   -1.73466500    1.78606900
 O                  5.19925600    0.60781200   -1.57071000
 O                  5.42369400   -0.88165600    0.83101800
 C                  5.84683900    1.68416400   -0.88493400
 H                  6.69947400    1.97087200   -1.50509400
 H                  5.16875300    2.54167600   -0.78219100
 H                  6.19665900    1.37360800    0.10514400
 C                  6.28221000   -1.76901500    0.10355500
 H                  7.20329300   -1.84597400    0.68627500
 H                  5.82420100   -2.76277100    0.01422900
 H                  6.50446700   -1.37742000   -0.89392400
 C                  0.43386700   -1.32754600    0.83427900
 H                  0.38274200   -2.40622900    1.03447300
 C                  0.31478800   -0.11746200   -1.29200000
 C                 -0.54446500   -0.95737600   -0.35596500
 H                 -0.76634900   -1.90347500   -0.86891200
 C                 -0.22772000    0.50822000   -2.53186000
 H                 -1.20637600    0.96630800   -2.34754900
 H                  0.44435200    1.27558900   -2.93163700
 H                 -0.37694400   -0.23849100   -3.33013100
 C                 -0.85689400    1.52250700    1.42598000
 H                 -0.85849300    2.59273100    1.60881300
 C                 -1.86643300   -0.33085200    0.04992100
 C                 -1.83713600    1.02681300    0.58726400
 C                  0.06286300   -0.63050700    2.15293900
 H                 -0.94401900   -0.94355900    2.45842900
 H                  0.75903200   -0.93903700    2.93911600
 N                  0.09683000    0.83114700    2.08808700
 C                  1.10519600    1.51995400    2.88112600
 H                  2.11208400    1.23151900    2.55892600
 H                  0.99513900    2.59893200    2.75386700
 H                  0.99812900    1.28130900    3.94824700
 C                 -3.10763400   -1.07114800   -0.05595100
 C                 -4.22062500   -0.73000300    0.76015700
 C                 -3.28535200   -2.16996900   -0.93748500
 C                 -5.41635800   -1.43258800    0.69729800
 H                 -4.11672300    0.08250500    1.47290500
 C                 -4.48609200   -2.86837400   -0.99873400
 H                 -2.48578600   -2.45907800   -1.61229500
 C                 -5.56341500   -2.51020600   -0.18302500
 H                 -6.23914400   -1.14584100    1.34788500
 H                 -4.58515500   -3.69653800   -1.69641500
 H                 -6.49865000   -3.06112700   -0.23073200
 C                 -2.78238200    2.08124900    0.14361200
 O                 -2.91543600    3.17886000    0.66457500
 O                 -3.47417600    1.72986000   -0.97291100
 C                 -4.42249100    2.69948800   -1.43205400
 H                 -5.16410700    2.91408100   -0.65726800
 H                 -3.92313600    3.63280300   -1.70741800
 H                 -4.90111900    2.24934700   -2.30291800
57
TS2a E=-1324.875828 E (TDDFT)= -1324.884210  
 C                 -1.72778500   -1.24202500   -1.05135900
 C                 -0.84506300   -0.16538400   -1.24415300
 C                 -1.28168200    1.23121600   -0.85621100
 C                 -2.58598900    1.47590300   -0.48901900
 C                 -3.49580900    0.41366200   -0.41259700
 C                 -3.00693000   -1.00864000   -0.60552400
 H                 -1.40019800   -2.27057100   -1.17640600
 H                 -2.95366200    2.48062500   -0.28847300
 O                 -3.81745800   -2.04563900   -0.22576300
 O                 -4.81453700    0.66246400   -0.17151700
 C                 -4.06669900   -2.12549900    1.19011600
 H                 -4.67238500   -3.02203100    1.34040200
 H                 -3.12036100   -2.21564000    1.73810700
 H                 -4.61281300   -1.24509100    1.54526200
 C                 -5.75548500    0.16534500   -1.13883200
 H                 -6.74589200    0.38916400   -0.73661500
 H                 -5.62294400    0.68494400   -2.09658700
 H                 -5.64487300   -0.91254800   -1.28255500
 C                 -0.12932900    2.17954500   -1.06625300
 H                 -0.32327100    2.82529000   -1.94135200
 C                  0.56058100   -0.15334600   -1.63648900
 C                  1.03799100    1.26140600   -1.43130900
 H                  1.79055900    1.69339100   -2.08518100
 C                  1.06653100   -1.15704200   -2.64503100
 H                  2.15566000   -1.17943200   -2.70858700
 H                  0.73992200   -2.16440000   -2.36482600
 H                  0.66623400   -0.94175900   -3.64394300
 C                  0.36584800    1.28183000    1.70969800
 H                 -0.00100100    1.01374300    2.69801300
 C                  1.53748500    0.31747700   -0.36621800
 C                  0.83144500    0.23606800    0.95913500
 C                  0.21417200    3.16441500    0.07098700
 H                  1.17857900    3.64306800   -0.16297400
 H                 -0.53436600    3.96808800    0.08329600
 N                  0.22980900    2.60003800    1.41771200
 C                 -0.03547000    3.54816100    2.48895100
 H                 -0.96491600    4.10239400    2.30013400
 H                 -0.13106900    3.01603500    3.43774800
 H                  0.78155400    4.27662200    2.58799600
 C                  3.00325300   -0.01155100   -0.37095600
 C                  3.63245400   -0.51463100    0.78657000
 C                  3.83479100    0.21042000   -1.49059500
 C                  4.99731500   -0.78889000    0.82018500
 H                  3.05084400   -0.66831700    1.68672200
 C                  5.19993000   -0.07090400   -1.46066700
 H                  3.42545700    0.61507800   -2.40969900
 C                  5.79483100   -0.57724700   -0.30543400
 H                  5.43923300   -1.16897200    1.73804700
 H                  5.79978200    0.11540800   -2.34815600
 H                  6.85887000   -0.79600200   -0.28061000
 C                  0.54294600   -1.08030400    1.55844600
 O                 -0.01221800   -1.27976600    2.63239000
 O                  0.97278400   -2.11472300    0.77982900
 C                  0.73639000   -3.41798000    1.31937700
 H                  1.22186500   -3.53266100    2.29278800
 H                 -0.33538000   -3.60181200    1.44035900
 H                  1.16299700   -4.11559100    0.59667700
57
2a E=-1325.004861
 C                 -1.78848600   -1.25921000   -0.95818100
 C                 -0.90165300   -0.19696000   -1.11670500
 C                 -1.33325900    1.11758300   -0.88201200
 C                 -2.64749400    1.37625000   -0.50838600
 C                 -3.54490200    0.31412600   -0.36076100
 C                 -3.10829100   -1.00814400   -0.57224700
 H                 -1.48528000   -2.28987400   -1.11355500
 H                 -3.01364700    2.38451300   -0.33206700
 O                 -3.97403400   -2.07416200   -0.43915700
 O                 -4.83856300    0.59041500    0.03149400
 C                 -4.35548000   -2.36439700    0.91074900
 H                 -5.01959400   -3.23062100    0.85888500
 H                 -3.47496100   -2.61503600    1.51649400
 H                 -4.88218500   -1.51933300    1.36596700
 C                 -5.83348500    0.35019200   -0.96938700
 H                 -6.79114000    0.61738900   -0.51588300
 H                 -5.65911500    0.98406800   -1.84909100
 H                 -5.84738400   -0.70109900   -1.27413400
 C                 -0.20385800    2.10436200   -1.13447400
 H                 -0.43580800    2.70442300   -2.02831400
 C                  0.54886300   -0.24129300   -1.51766700
 C                  0.98340600    1.20487300   -1.45788200
 H                  1.71865800    1.60828800   -2.14671700
 C                  0.93664600   -1.29401400   -2.53319400
 H                  2.00219700   -1.29631700   -2.76268600
 H                  0.69278800   -2.29011200   -2.14616900
 H                  0.38163800   -1.15315900   -3.46911900
 C                  0.44966100    1.35552200    1.70252600
 H                  0.19383400    1.14413300    2.73827600
 C                  1.51259600    0.26532400   -0.38268300
 C                  0.94318400    0.28805900    1.00833700
 C                  0.09204400    3.13791000   -0.03577800
 H                  1.02479600    3.66487600   -0.29574700
 H                 -0.70168800    3.89704800   -0.04212600
 N                  0.15470900    2.62923900    1.33160600
 C                 -0.08708200    3.62962600    2.36107700
 H                 -1.03482500    4.15282500    2.17788400
 H                 -0.13701100    3.14856800    3.34013600
 H                  0.71669600    4.37984200    2.38926600
 C                  3.00624200   -0.02280000   -0.46320000
 C                  3.73757800   -0.35527700    0.69154600
 C                  3.74292800    0.09201400   -1.65869400
 C                  5.11196300   -0.58830400    0.65104300
 H                  3.23675700   -0.40684800    1.65027300
 C                  5.11758100   -0.14251100   -1.70397300
 H                  3.25467600    0.37888100   -2.58315900
 C                  5.81469200   -0.49178000   -0.54894200
 H                  5.63344900   -0.84088300    1.57107900
 H                  5.64190100   -0.04321900   -2.65132600
 H                  6.88554100   -0.67402100   -0.58163100
 C                  0.83412300   -0.98111400    1.75589500
 O                  0.53805800   -1.10720700    2.93627200
 O                  1.09829600   -2.06383500    0.96989500
 C                  1.03333900   -3.32720400    1.63834600
 H                  1.74359600   -3.36650400    2.46931300
 H                  0.02796000   -3.50914900    2.02962900
 H                  1.28998700   -4.07200100    0.88313300
57
2a E=-1324.997556
 C                 -1.78848600   -1.25921000   -0.95818100
 C                 -0.90165300   -0.19696000   -1.11670500
 C                 -1.33325900    1.11758300   -0.88201200
 C                 -2.64749400    1.37625000   -0.50838600
 C                 -3.54490200    0.31412600   -0.36076100
 C                 -3.10829100   -1.00814400   -0.57224700
 H                 -1.48528000   -2.28987400   -1.11355500
 H                 -3.01364700    2.38451300   -0.33206700
 O                 -3.97403400   -2.07416200   -0.43915700
 O                 -4.83856300    0.59041500    0.03149400
 C                 -4.35548000   -2.36439700    0.91074900
 H                 -5.01959400   -3.23062100    0.85888500
 H                 -3.47496100   -2.61503600    1.51649400
 H                 -4.88218500   -1.51933300    1.36596700
 C                 -5.83348500    0.35019200   -0.96938700
 H                 -6.79114000    0.61738900   -0.51588300
 H                 -5.65911500    0.98406800   -1.84909100
 H                 -5.84738400   -0.70109900   -1.27413400
 C                 -0.20385800    2.10436200   -1.13447400
 H                 -0.43580800    2.70442300   -2.02831400
 C                  0.54886300   -0.24129300   -1.51766700
 C                  0.98340600    1.20487300   -1.45788200
 H                  1.71865800    1.60828800   -2.14671700
 C                  0.93664600   -1.29401400   -2.53319400
 H                  2.00219700   -1.29631700   -2.76268600
 H                  0.69278800   -2.29011200   -2.14616900
 H                  0.38163800   -1.15315900   -3.46911900
 C                  0.44966100    1.35552200    1.70252600
 H                  0.19383400    1.14413300    2.73827600
 C                  1.51259600    0.26532400   -0.38268300
 C                  0.94318400    0.28805900    1.00833700
 C                  0.09204400    3.13791000   -0.03577800
 H                  1.02479600    3.66487600   -0.29574700
 H                 -0.70168800    3.89704800   -0.04212600
 N                  0.15470900    2.62923900    1.33160600
 C                 -0.08708200    3.62962600    2.36107700
 H                 -1.03482500    4.15282500    2.17788400
 H                 -0.13701100    3.14856800    3.34013600
 H                  0.71669600    4.37984200    2.38926600
 C                  3.00624200   -0.02280000   -0.46320000
 C                  3.73757800   -0.35527700    0.69154600
 C                  3.74292800    0.09201400   -1.65869400
 C                  5.11196300   -0.58830400    0.65104300
 H                  3.23675700   -0.40684800    1.65027300
 C                  5.11758100   -0.14251100   -1.70397300
 H                  3.25467600    0.37888100   -2.58315900
 C                  5.81469200   -0.49178000   -0.54894200
 H                  5.63344900   -0.84088300    1.57107900
 H                  5.64190100   -0.04321900   -2.65132600
 H                  6.88554100   -0.67402100   -0.58163100
 C                  0.83412300   -0.98111400    1.75589500
 O                  0.53805800   -1.10720700    2.93627200
 O                  1.09829600   -2.06383500    0.96989500
 C                  1.03333900   -3.32720400    1.63834600
 H                  1.74359600   -3.36650400    2.46931300
 H                  0.02796000   -3.50914900    2.02962900
 H                  1.28998700   -4.07200100    0.88313300
65
TS1' E=-1851.990013
 O                 -5.57432000   -0.70234200    0.69756000
 O                 -5.52777000    1.78402800    0.01531500
 O                 -0.47036300   -2.16369300    1.63956700
 O                 -0.36322500   -0.36838100    2.98727900
 N                 -0.12609200    2.32031800    0.07385000
 C                 -4.43934000   -0.29977800    0.06250700
 C                 -4.41169900    1.07341900   -0.30964500
 C                 -3.29504100    1.59206100   -0.96507500
 H                 -3.27722600    2.63524300   -1.26349600
 C                 -2.21548400    0.75128600   -1.26085900
 C                 -2.24002300   -0.59314000   -0.89623100
 C                 -3.35308900   -1.12348800   -0.23097900
 H                 -3.36936000   -2.17047000    0.04827400
 C                 -1.00153300   -1.31332700   -1.35155900
 C                 -1.18286000   -2.68805000   -1.96416300
 H                 -0.25811000   -3.05659100   -2.41269900
 H                 -1.95205600   -2.64840500   -2.74493800
 H                 -1.50428400   -3.42361000   -1.21655100
 C                 -0.15021800   -0.22696800   -1.97412100
 H                  0.46442300   -0.44616000   -2.84224000
 C                 -0.91809100    1.09307000   -1.98132000
 H                 -1.12271300    1.37076900   -3.02566300
 C                 -0.12271000    2.27046200   -1.39880200
 H                  0.92497800    2.24758400   -1.71382600
 H                 -0.56093000    3.21801400   -1.72669800
 C                 -0.06298000    3.67620700    0.63636800
 H                 -0.09756800    3.62870300    1.72522700
 H                 -0.90164200    4.27224700    0.26506900
 H                  0.88538200    4.12375200    0.32664500
 C                 -0.06702200    1.29409600    0.86793700
 H                 -0.13982700    1.53456300    1.92575300
 C                  0.28885100   -0.10366100    0.66562200
 C                  0.31304700   -0.86007700   -0.67143900
 C                 -0.22026800   -0.86682100    1.88798500
 C                 -0.86420100   -2.93666900    2.78805100
 H                 -0.97032200   -3.95980200    2.42639200
 H                 -1.81185000   -2.56699900    3.18819900
 H                 -0.10041300   -2.87893400    3.56664000
 C                  1.54976100   -1.73856600   -0.82674800
 C                  2.71457300   -1.18027400   -1.37433800
 H                  2.71839000   -0.13643400   -1.67412700
 C                  3.88289000   -1.93004000   -1.50120600
 H                  4.77776500   -1.45982200   -1.89780300
 C                  3.90421100   -3.26577400   -1.09861600
 H                  4.81246900   -3.85421300   -1.19881100
 C                  2.75272600   -3.83641100   -0.55657700
 H                  2.75777100   -4.87518800   -0.23558900
 C                  1.58934500   -3.07780900   -0.41418200
 H                  0.70698800   -3.52819400    0.02318000
 C                 -5.57442100    3.15339000   -0.34369300
 H                 -5.50086900    3.29000700   -1.43120400
 H                 -4.77584700    3.72820700    0.14563600
 H                 -6.54309100    3.51934000    0.00107500
 C                 -5.67245500   -2.06110900    1.08893600
 H                 -5.62100500   -2.73594200    0.22398500
 H                 -6.64710200   -2.16271900    1.56938200
 H                 -4.88479400   -2.33325200    1.80466300
 H                  1.45322100    0.11444000    0.95947800
 O                  2.90529000    0.52233800    1.32643300
 C                  3.34165500    1.41005700    0.53722500
 O                  2.72658600    2.12181600   -0.27808200
 C                  4.88715800    1.57972600    0.53881400
 F                  5.41502400    0.91650100   -0.52477500
 F                  5.47846400    1.09853300    1.64564000
 F                  5.24584700    2.87503800    0.41682000
58
H E=-1325.437694 
 O                 -3.93311900   -2.20386000   -0.24896300
 O                 -4.87439300    0.18169100   -0.23858500
 O                  1.04210300   -1.91460700    1.28944600
 O                  0.27870800   -0.72717700    3.04243500
 N                 -0.23975300    2.65721300    1.10213300
 C                 -3.02205600   -1.23492500   -0.48762100
 C                 -3.54612900    0.09504900   -0.47739500
 C                 -2.69845800    1.17591000   -0.71869200
 H                 -3.10409400    2.18190200   -0.75573200
 C                 -1.34021000    0.94113900   -0.97884400
 C                 -0.82590000   -0.35476400   -0.98498100
 C                 -1.66729700   -1.44939600   -0.73910700
 H                 -1.27140600   -2.45746700   -0.76511100
 C                  0.63276800   -0.37122200   -1.35926400
 C                  1.11187700   -1.45078000   -2.30850900
 H                  2.14062000   -1.27764900   -2.63149200
 H                  0.47204000   -1.47487100   -3.19742100
 H                  1.07213600   -2.44080300   -1.83998700
 C                  0.99114600    1.09074200   -1.50454400
 H                  1.70652400    1.40344200   -2.25935800
 C                 -0.25757000    1.95110300   -1.32395000
 H                 -0.48098400    2.45507000   -2.27459600
 C                 -0.06404100    3.09009100   -0.30584400
 H                  0.92934800    3.53993900   -0.40609100
 H                 -0.79946300    3.88229300   -0.46094700
 C                 -1.07991900    3.55729000    1.92115700
 H                 -1.10962300    3.20717900    2.95275600
 H                 -2.09018600    3.57455800    1.50396900
 H                 -0.65281700    4.56276600    1.88713000
 C                  0.16851300    1.53862000    1.60479900
 H                 -0.15312400    1.34245000    2.62589400
 C                  1.13149600    0.49846800    1.12398200
 C                  1.57548100    0.30081700   -0.33935400
 C                  0.74879400   -0.78806600    1.92671400
 C                  0.77661800   -3.13388000    2.03091100
 H                  1.11396600   -3.94061400    1.38211100
 H                 -0.29239500   -3.21516300    2.23684600
 H                  1.33192900   -3.12810900    2.97034300
 C                  3.07791600    0.06980100   -0.42130700
 C                  3.92972200    1.17150000   -0.60058900
 H                  3.50474200    2.16373800   -0.73661700
 C                  5.31564500    1.01606400   -0.61886200
 H                  5.95446700    1.88292500   -0.76190000
 C                  5.87696900   -0.25193800   -0.46118700
 H                  6.95540600   -0.37839400   -0.48065000
 C                  5.04289700   -1.35622000   -0.28361200
 H                  5.47102200   -2.34759200   -0.16511500
 C                  3.65613300   -1.19736300   -0.25886700
 H                  3.01881500   -2.06141700   -0.11665000
 C                 -5.49459700    1.45951100   -0.28362000
 H                 -5.37856800    1.92610400   -1.27007200
 H                 -5.09143400    2.12863100    0.48864900
 H                 -6.55238000    1.28167800   -0.08808800
 C                 -3.51811900   -3.56282600   -0.31578200
 H                 -3.12192500   -3.81048500   -1.30834000
 H                 -4.41359900   -4.15402500   -0.12262700
 H                 -2.76206800   -3.78830600    0.44786300
 H                  2.04485700    0.82499000    1.66184100
58
TS2' E=-1325.41200380
 O                 -3.86305600   -2.26497700   -0.38764400
 O                 -4.81137000    0.08490600   -0.13971300
 O                  1.20037400   -1.79708400    1.33454900
 O                 -0.00186900   -0.67794600    2.87602500
 N                 -0.30871500    2.77106500    0.89148700
 C                 -2.95849900   -1.30290600   -0.51479400
 C                 -3.48288900    0.03535800   -0.35810400
 C                 -2.63175300    1.11062300   -0.46656000
 H                 -3.02188300    2.11870800   -0.39005600
 C                 -1.21951500    0.91056100   -0.66476400
 C                 -0.75085200   -0.42288100   -0.91338300
 C                 -1.59901100   -1.51356800   -0.79480600
 H                 -1.22715000   -2.51759700   -0.95633200
 C                  0.66993100   -0.41904200   -1.34657100
 C                  1.18611000   -1.58959000   -2.15159500
 H                  2.22912400   -1.45444800   -2.43937900
 H                  0.59363400   -1.72488700   -3.06339900
 H                  1.13310500   -2.51260600   -1.56376700
 C                  0.98741800    1.05085000   -1.55197600
 H                  1.67179800    1.37103200   -2.32861300
 C                 -0.27287300    1.89713100   -1.36632400
 H                 -0.66373900    2.19169000   -2.34710100
 C                 -0.02588800    3.15334400   -0.49774000
 H                  1.00117000    3.51447200   -0.62549900
 H                 -0.69595700    3.97658000   -0.76582700
 C                 -1.24667200    3.62088400    1.62544800
 H                 -1.35500300    3.25194800    2.64698600
 H                 -2.23739900    3.66512200    1.14930800
 H                 -0.84089600    4.63532800    1.67093200
 C                 -0.34961600    1.41847800    1.08701900
 H                 -0.99378200    1.10656400    1.90529000
 C                  0.93287100    0.59076500    1.03940000
 C                  1.58520600    0.37225300   -0.33463900
 C                  0.64820200   -0.69524700    1.85249200
 C                  1.03638100   -3.00332900    2.11571100
 H                  1.58800400   -3.77204100    1.57629700
 H                 -0.02280000   -3.25996500    2.19286300
 H                  1.44505200   -2.86212100    3.11823000
 C                  3.08535200    0.14468200   -0.32847900
 C                  3.86312800    0.27102400   -1.49534800
 H                  3.40578300    0.51816200   -2.44674400
 C                  5.24553400    0.08913400   -1.47798800
 H                  5.80673200    0.19650400   -2.40172100
 C                  5.90309800   -0.21717400   -0.28795900
 H                  6.98011900   -0.35367700   -0.27175300
 C                  5.15559200   -0.33821500    0.88188400
 H                  5.64609200   -0.56889000    1.82319800
 C                  3.77240900   -0.16270600    0.85990400
 H                  3.24118500   -0.27113200    1.79736100
 C                 -5.43195200    1.36324400   -0.01894500
 H                 -5.30923500    1.94949100   -0.93790800
 H                 -5.02625500    1.91967900    0.83511500
 H                 -6.48979800    1.16118000    0.14721100
 C                 -3.48276600   -3.63934500   -0.54855800
 H                 -3.10535500   -3.82019400   -1.56009500
 H                 -4.39658700   -4.20920400   -0.38645100
 H                 -2.73047400   -3.92194400    0.19516600
 H                  1.62921600    1.16961700    1.66060800
58 
H2 E=-1325.41687651
 O                 -3.92582200   -2.23228700   -0.42292400
 O                 -4.82323600    0.11624500   -0.11470700
 O                  1.14748400   -1.72840500    1.44999000
 O                  0.18203800   -0.43001100    3.01953500
 N                 -0.18609900    2.83252200    0.63586800
 C                 -2.99563600   -1.30773300   -0.48675200
 C                 -3.49148400    0.05182900   -0.29424700
 C                 -2.61057800    1.08948700   -0.31423600
 H                 -2.95719400    2.10291800   -0.14762900
 C                 -1.15729600    0.87286400   -0.46146400
 C                 -0.74611700   -0.51065000   -0.79887700
 C                 -1.63638000   -1.56244000   -0.75193100
 H                 -1.30997300   -2.56918600   -0.98087100
 C                  0.63363200   -0.53957200   -1.28531500
 C                  1.14677000   -1.75856000   -2.01308200
 H                  2.17962500   -1.62753900   -2.33660300
 H                  0.53714100   -1.97132300   -2.89890100
 H                  1.12667200   -2.63481900   -1.35574800
 C                  0.94406400    0.92897200   -1.59235800
 H                  1.59539200    1.17872800   -2.42219300
 C                 -0.34692500    1.74816900   -1.46785600
 H                 -0.83050400    1.81350000   -2.44786900
 C                 -0.20183800    3.11580100   -0.79917900
 H                  0.70963400    3.63065300   -1.13135300
 H                 -1.05164000    3.76532800   -1.05811200
 C                 -0.88104200    3.78200200    1.49285500
 H                 -0.72597100    3.51941700    2.54253700
 H                 -1.96858300    3.83837700    1.30138300
 H                 -0.46142700    4.78026100    1.33553600
 C                 -0.38473400    1.42544400    0.87936100
 H                 -0.97827000    1.25885000    1.77893700
 C                  0.94853500    0.65311400    1.01025200
 C                  1.58290200    0.35530500   -0.35396900
 C                  0.71668700   -0.55305000    1.93858100
 C                  1.00613700   -2.85709000    2.34163900
 H                  1.43993600   -3.70264200    1.80901600
 H                 -0.04884800   -3.03279300    2.56573400
 H                  1.54207100   -2.67109200    3.27460400
 C                  3.07365800    0.10402600   -0.37423700
 C                  3.82939800    0.15397600   -1.56153000
 H                  3.35688200    0.35591800   -2.51651000
 C                  5.20911600   -0.04423500   -1.55736500
 H                  5.75629000    0.00449400   -2.49430000
 C                  5.88289200   -0.29232600   -0.36217700
 H                  6.95827300   -0.44219900   -0.35709700
 C                  5.15647400   -0.33643500    0.82665200
 H                  5.66246500   -0.51789200    1.77042100
 C                  3.77583400   -0.14384400    0.81916300
 H                  3.25778400   -0.18106400    1.76929000
 C                 -5.41296300    1.40307100    0.08053600
 H                 -5.24257500    2.04748700   -0.79027800
 H                 -5.01617700    1.88207900    0.98361600
 H                 -6.48037000    1.22051800    0.19994500
 C                 -3.60098600   -3.62843500   -0.58332800
 H                 -3.22019600   -3.81502500   -1.59141100
 H                 -4.54249000   -4.15435800   -0.43535700
 H                 -2.87191800   -3.93788900    0.17062400
 H                  1.60223700    1.32916500    1.56955500
65
TS3' E=-1851.95694791
 O                  5.62448300    0.80262300   -0.70462000
 O                  5.53379200   -1.68244600   -0.19331800
 O                  0.97086600    2.33463600    1.30696200
 O                  0.74206200    1.14846000    3.20886900
 N                  0.54939700   -2.38884600    1.03225200
 C                  4.37998200    0.32412600   -0.64971300
 C                  4.31217300   -1.10828700   -0.33142600
 C                  3.11111100   -1.71410200   -0.18485200
 H                  3.03263700   -2.74566200    0.13572100
 C                  1.83437900   -0.95770600   -0.29855300
 C                  1.98036400    0.42893500   -0.84716700
 C                  3.23737100    1.06239800   -0.89422000
 H                  3.30661900    2.09294200   -1.21964000
 C                  0.77775500    0.88665800   -1.39935600
 C                  0.64729300    2.16618200   -2.17261900
 H                 -0.39559000    2.42098900   -2.36665000
 H                  1.15474300    2.07885300   -3.14271600
 H                  1.09248300    3.00719700   -1.62858300
 C                 -0.20029700   -0.29650200   -1.37281900
 H                 -0.94975200   -0.39675300   -2.14987800
 C                  0.67580200   -1.55354700   -1.16298500
 H                  1.02492500   -1.89439400   -2.14319100
 C                  0.04550700   -2.66498200   -0.32328900
 H                 -1.04596400   -2.61968700   -0.39109300
 H                  0.38170000   -3.65914700   -0.64955800
 C                 -0.24822800   -2.87675400    2.14788900
 H                  0.25168600   -2.62509700    3.09023700
 H                 -0.31313900   -3.96960900    2.08408100
 H                 -1.27043800   -2.47279800    2.15166600
 C                  1.05913900   -1.03949200    1.09262200
 H                  1.73021500   -0.93996200    1.95137100
 C                 -0.00366300    0.11325800    1.17204800
 C                 -0.61467800    0.45815600   -0.17541900
 C                  0.58258400    1.24664700    2.00996000
 C                  1.53232400    3.39689400    2.09682000
 H                  1.77453300    4.19039000    1.38919400
 H                  2.42915500    3.05463500    2.61978400
 H                  0.80675800    3.75026500    2.83391500
 C                 -1.75413700    1.39878800   -0.23165100
 C                 -2.51653600    1.56950700   -1.40820800
 H                 -2.29428900    0.99222900   -2.29516400
 C                 -3.61352500    2.42511100   -1.43981900
 H                 -4.19048800    2.51528300   -2.35537200
 C                 -3.98752500    3.13655200   -0.30073600
 H                 -4.84936000    3.79754100   -0.32455200
 C                 -3.26104100    2.96794700    0.87953100
 H                 -3.55871000    3.49028600    1.78431500
 C                 -2.16589100    2.11306800    0.91393100
 H                 -1.66216900    1.97499600    1.86234400
 C                  5.56657800   -3.06664700    0.13091100
 H                  5.06611000   -3.66575500   -0.64060600
 H                  5.09257900   -3.25852600    1.10192400
 H                  6.62249300   -3.33571400    0.17825600
 C                  5.82594000    2.18942000   -0.98364400
 H                  5.46402200    2.44153400   -1.98666000
 H                  6.90359600    2.34315200   -0.93041500
 H                  5.32140400    2.81415200   -0.23834600
 H                 -0.83001200   -0.29467200    1.76372400
 O                 -2.64584800   -1.28432800    0.60646300
 C                 -3.35103100   -1.42999300   -0.42614100
 O                 -3.00769300   -1.52313700   -1.62199100
 C                 -4.88954200   -1.41013700   -0.17206100
 F                 -5.22782000   -1.86060600    1.05542400
 F                 -5.57451100   -2.15077400   -1.06888500
 F                 -5.35945300   -0.13575200   -0.26909600
58
H3 E=-1325.38187 
 O                 -4.70112800   -1.38640700   -0.24753500
 O                 -4.83717000    1.11968900    0.11007100
 O                  1.50547500   -2.15227300    1.28066700
 O                 -0.43884900   -1.41645200    2.15978600
 N                  0.05209200    2.50266300    0.73829200
 C                 -3.54054600   -0.76615300   -0.38047700
 C                 -3.59993800    0.67345600   -0.14262600
 C                 -2.45504500    1.42395500   -0.16368800
 H                 -2.47836700    2.46936700    0.11985700
 C                 -1.12260200    0.82202800   -0.38774300
 C                 -1.17353500   -0.59896500   -0.86803900
 C                 -2.34331200   -1.37176200   -0.75740400
 H                 -2.33422900   -2.41686900   -1.04325900
 C                  0.00454000   -0.92137400   -1.52865300
 C                  0.40682100   -2.21776200   -2.13312100
 H                  1.34587500   -2.56096100   -1.67910100
 H                  0.60647600   -2.09671700   -3.20667700
 H                 -0.34423500   -3.00237600   -2.01046500
 C                  0.91717100    0.29041400   -1.51281700
 H                  1.50855000    0.35665700   -2.42697600
 C                 -0.09290200    1.48233700   -1.37574800
 H                 -0.53996900    1.70977800   -2.34718900
 C                  0.46598100    2.71486500   -0.65041400
 H                  1.56039900    2.76990600   -0.76827000
 H                  0.04799800    3.65594100   -1.02886100
 C                  0.72261600    3.25358800    1.78243700
 H                  0.22600000    3.07507600    2.74181300
 H                  0.65319900    4.32342000    1.55943000
 H                  1.79178600    3.00109700    1.88949700
 C                 -0.24559300    1.10682700    0.94150800
 H                 -0.82844900    0.96214700    1.85366000
 C                  1.00997100    0.17369500    1.01121700
 C                  1.80241100    0.18435800   -0.27727400
 C                  0.58328300   -1.21072700    1.54006600
 C                  1.25481000   -3.45377300    1.85740100
 H                  2.11142900   -4.06416200    1.57442400
 H                  0.32837600   -3.87377000    1.45845700
 H                  1.17485000   -3.37647500    2.94383500
 C                  3.23028000    0.14239600   -0.32499000
 C                  3.96138300    0.34294400   -1.53386600
 H                  3.43906000    0.53468400   -2.46493100
 C                  5.34808300    0.32497000   -1.55578000
 H                  5.86844100    0.49003300   -2.49491400
 C                  6.07744400    0.10319200   -0.38206200
 H                  7.16274300    0.09062500   -0.40363200
 C                  5.38965200   -0.10610700    0.81912800
 H                  5.94263000   -0.29037500    1.73584500
 C                  4.00381300   -0.09016100    0.85234700
 H                  3.50657500   -0.29304000    1.79375800
 C                 -5.02727000    2.51522600    0.36696700
 H                 -4.69872700    3.11664800   -0.48806300
 H                 -4.48869900    2.82104600    1.27086800
 H                 -6.09925900    2.63830300    0.51639100
 C                 -4.78052700   -2.81415000   -0.39854700
 H                 -4.54798400   -3.10381600   -1.42830600
 H                 -5.81405000   -3.06750100   -0.16778300
 H                 -4.10481700   -3.31135000    0.30409000
 H                  1.63117800    0.58767900    1.81760800
58
TS4' E=-1325.37932
 O                 -4.57097300   -1.56088400   -0.19738100
 O                 -4.80880400    0.94807400    0.08747700
 O                  1.49075100   -2.16857400    1.22069400
 O                 -0.46122700   -1.42831100    2.08462000
 N                  0.14650900    2.47350400    0.90249300
 C                 -3.43926600   -0.88530000   -0.41727200
 C                 -3.56500200    0.55497700   -0.21396500
 C                 -2.47017700    1.38245900   -0.35876600
 H                 -2.58776600    2.45239100   -0.23822900
 C                 -1.17886000    0.83225200   -0.63783700
 C                 -1.11547800   -0.57521700   -1.01251900
 C                 -2.24098500   -1.42564700   -0.82840400
 H                 -2.15697600   -2.48568000   -1.03208500
 C                  0.12144400   -0.86204100   -1.56958900
 C                  0.61244300   -2.15120800   -2.12663600
 H                  1.51440300   -2.47882900   -1.59345500
 H                  0.89829600   -2.03207700   -3.18099900
 H                 -0.13408300   -2.94783800   -2.06866900
 C                  1.01204000    0.36862100   -1.47368100
 H                  1.62831100    0.47890700   -2.36716000
 C                 -0.01645100    1.54556000   -1.33457000
 H                 -0.31293400    1.88331000   -2.33456000
 C                  0.49661500    2.74350200   -0.50315800
 H                  1.57630500    2.87949200   -0.63032100
 H                  0.00852500    3.67781600   -0.79879800
 C                 -0.55888100    3.51973800    1.63560000
 H                 -0.75416200    3.18473100    2.65592600
 H                 -1.51019700    3.79889200    1.16025900
 H                  0.07426600    4.41092600    1.68248000
 C                 -0.11042500    1.15679700    1.14661200
 H                 -0.76917400    0.94909100    1.98575100
 C                  1.06383000    0.17196400    1.05499700
 C                  1.86697400    0.24714500   -0.22819400
 C                  0.57790900   -1.22572500    1.49486000
 C                  1.19973000   -3.49162700    1.72717100
 H                  2.05651000   -4.10205700    1.44528700
 H                  0.28225700   -3.87599000    1.27586000
 H                  1.08280000   -3.46229700    2.81254200
 C                  3.29658400    0.21045900   -0.24168100
 C                  4.05030000    0.49303900   -1.42070400
 H                  3.54441200    0.74424500   -2.34656000
 C                  5.43709800    0.48434800   -1.41650700
 H                  5.97398700    0.71439200   -2.33236400
 C                  6.14552400    0.18781500   -0.24642200
 H                  7.23106700    0.18123200   -0.24782000
 C                  5.43614600   -0.10626700    0.92382800
 H                  5.97235200   -0.35239200    1.83591800
 C                  4.04969000   -0.09855300    0.93110200
 H                  3.53855300   -0.37474400    1.84621000
 C                 -5.07313800    2.33758600    0.28617500
 H                 -4.85861600    2.91095000   -0.62313700
 H                 -4.48752500    2.73097300    1.12538900
 H                 -6.13566200    2.40144800    0.51857500
 C                 -4.57077400   -2.98221200   -0.35939800
 H                 -4.35180700   -3.25618300   -1.39764900
 H                 -5.57845700   -3.30410000   -0.09883600
 H                 -3.84421700   -3.44909800    0.31503700
 H                  1.71465100    0.49073400    1.88442000
58
H4 <-> I <-> J E=-1325.410322
 O                 -5.23169600   -0.96547100   -0.90409300
 O                 -5.34113300    1.47709800   -0.18104800
 O                  3.67488000   -1.97243400   -0.49595900
 O                  2.29787300   -3.32351300    0.67641900
 N                 -0.03874500   -0.38278800    2.14343600
 C                 -4.04977400   -0.43173300   -0.58584500
 C                 -4.11364800    0.95435200   -0.17241800
 C                 -2.94441000    1.63657000    0.18406000
 H                 -2.98459800    2.67883600    0.47891200
 C                 -1.73085300    0.96123000    0.12018500
 C                 -1.66391300   -0.39941800   -0.28798600
 C                 -2.82022800   -1.09442100   -0.63959100
 H                 -2.76899200   -2.12476600   -0.97034900
 C                 -0.23231300   -0.82384500   -0.36338900
 C                  0.05609800   -1.90144600   -1.41235800
 H                  1.12077500   -1.96006500   -1.64757500
 H                 -0.46832000   -1.65901700   -2.34287900
 H                 -0.27017400   -2.89304600   -1.08195200
 C                  0.52371100    0.52984400   -0.53394500
 H                  0.43129800    0.91334200   -1.55577000
 C                 -0.34424400    1.42634700    0.42862100
 H                 -0.17981100    2.50167500    0.31366700
 C                  0.05335500    1.04558000    1.91567400
 H                  1.08633200    1.38618900    2.05274700
 H                 -0.57985200    1.56828100    2.63558500
 C                 -1.17834600   -0.86800900    2.89906600
 H                 -1.02373700   -1.91728200    3.16249500
 H                 -2.11465300   -0.78644100    2.32118200
 H                 -1.28636100   -0.28496300    3.81752200
 C                  0.45647800   -1.21787400    1.08571100
 H                  0.28502300   -2.26581800    1.33073400
 C                  1.95717800   -0.92561600    0.80913800
 C                  1.94205200    0.28838600   -0.09597200
 C                  2.64503800   -2.21829900    0.31886400
 C                  4.42538400   -3.13053000   -0.93341600
 H                  5.20870900   -2.73563900   -1.57864600
 H                  3.77490400   -3.81459400   -1.48248400
 H                  4.85260600   -3.64892500   -0.07238000
 C                  3.01750100    1.19618200   -0.30584200
 C                  2.84632700    2.36971700   -1.09823100
 H                  1.88973300    2.56366100   -1.57382700
 C                  3.88366800    3.27088500   -1.28571200
 H                  3.72352400    4.15321300   -1.89889900
 C                  5.13201000    3.05011000   -0.69090800
 H                  5.94156200    3.75844800   -0.83790000
 C                  5.32810100    1.90578800    0.09291900
 H                  6.29396700    1.72635100    0.55662800
 C                  4.30017000    0.99474800    0.28194700
 H                  4.48238300    0.10796100    0.87828900
 C                 -5.52866700    2.84666700    0.19643200
 H                 -4.98158000    3.51295100   -0.47920600
 H                 -5.20917400    3.01155100    1.23113000
 H                 -6.59924400    3.02607600    0.10665200
 C                 -5.29483900   -2.32623800   -1.34727800
 H                 -4.71718500   -2.46125900   -2.26815500
 H                 -6.34953800   -2.51759800   -1.54084400
 H                 -4.93017300   -3.00626700   -0.56967000
 H                  2.44937800   -0.71264800    1.77004500
58
TS5' E=-1325.385810
 C                 -2.72778400   -0.64733000   -1.19362300
 C                 -1.57898400   -0.03605400   -0.65092500
 C                 -1.71827500    0.96337600    0.34654900
 C                 -2.97267800    1.42479300    0.71536700
 C                 -4.11827100    0.84816500    0.14398800
 C                 -3.98742600   -0.21892000   -0.79114900
 H                 -2.66217700   -1.43415100   -1.93839900
 H                 -3.11155400    2.22488200    1.43729800
 O                 -5.08789200   -0.79862500   -1.36087200
 O                 -5.33228300    1.29704300    0.56477200
 C                 -5.89936200   -1.59725500   -0.48132600
 H                 -6.72810700   -1.96119500   -1.09008900
 H                 -5.32316900   -2.45009100   -0.10232300
 H                 -6.28211900   -1.00623000    0.35606000
 C                 -6.19102000    1.89094100   -0.43276300
 H                 -7.10822800    2.15726700    0.09350300
 H                 -5.72226900    2.79513200   -0.83689500
 H                 -6.40664200    1.18962200   -1.24167000
 C                 -0.35660600    1.38069600    0.84841500
 H                 -0.26895000    2.46011900    1.02050600
 C                 -0.21051000   -0.15261300   -1.04542600
 C                  0.60283900    0.88130000   -0.33186500
 H                  0.74565400    1.74218000   -0.99630700
 C                  0.25878900   -0.84409100   -2.28539000
 H                  1.25185200   -0.48742900   -2.57946300
 H                  0.33537200   -1.93128200   -2.17499800
 H                 -0.44100200   -0.64622400   -3.10883300
 C                  0.56167000   -1.43161300    1.18287200
 H                  0.30222300   -2.46450500    0.98114800
 C                  1.94486300    0.38786500    0.11716600
 C                  1.95265000   -0.96510600    0.82122000
 C                 -0.00789600    0.67987100    2.17487100
 H                  1.03713400    0.89061700    2.43594100
 H                 -0.65162200    1.02575300    2.98630000
 N                 -0.18758600   -0.77801300    2.04273300
 C                 -1.35247900   -1.39817100    2.68707800
 H                 -1.37835400   -2.46077300    2.44220500
 H                 -1.25962800   -1.28201500    3.77174500
 H                 -2.27352600   -0.91691500    2.34998700
 C                  3.15676100    1.10249300   -0.14337800
 C                  4.36398100    0.80498100    0.56307500
 C                  3.20114600    2.21875800   -1.03396700
 C                  5.48248400    1.61440600    0.45146400
 H                  4.41375500   -0.05827100    1.21303000
 C                  4.32964800    3.01726200   -1.14242000
 H                  2.35661500    2.43770500   -1.67743600
 C                  5.47682700    2.72916100   -0.39614400
 H                  6.37430000    1.37248900    1.02222400
 H                  4.32598300    3.85625700   -1.83190800
 H                  6.36361900    3.34785800   -0.49351500
 C                  2.55110600   -2.11845600   -0.03075900
 O                  1.88537400   -2.89953100   -0.67778900
 O                  3.88049400   -2.13286800    0.04917400
 C                  4.55596100   -3.14239400   -0.74242700
 H                  4.24064000   -4.13787500   -0.42397200
 H                  4.32386000   -3.00377800   -1.80014300
 H                  5.61724200   -2.98991900   -0.55347400
 H                  2.57203800   -0.90368000    1.73505600
58
K E=-1325.425192 
 O                  5.25638400    0.99223300   -0.79188900
 O                  5.34533700   -1.50350300   -0.19717900
 O                 -3.58757800    1.92064000   -0.53931600
 O                 -2.31866100    3.29542500    0.72857700
 N                  0.08775400    0.31721300    2.10679700
 C                  4.05586100    0.42422200   -0.54465600
 C                  4.10481700   -0.96542100   -0.21652100
 C                  2.92344900   -1.66054800    0.04972800
 H                  2.95188600   -2.71475800    0.30164000
 C                  1.70696000   -0.97439400   -0.01449900
 C                  1.65539400    0.37692400   -0.34368800
 C                  2.82628700    1.08896000   -0.60940000
 H                  2.79003300    2.13755600   -0.88113800
 C                  0.20815500    0.84092600   -0.38506200
 C                 -0.06425900    1.91401400   -1.44628200
 H                 -1.12950000    2.03402800   -1.66497300
 H                  0.42927100    1.64092000   -2.38487200
 H                  0.32125300    2.89028000   -1.13363600
 C                 -0.56564800   -0.49144500   -0.59958000
 H                 -0.54330400   -0.86790400   -1.62513500
 C                  0.32233200   -1.45377700    0.32987100
 H                  0.13303200   -2.51657900    0.14207400
 C                 -0.02720000   -1.10298200    1.80654000
 H                 -1.06779400   -1.43372700    1.98228800
 H                  0.61069300   -1.66606700    2.49229900
 C                  1.22128800    0.76324700    2.91049700
 H                  1.05112000    1.79952100    3.21916900
 H                  2.18615200    0.70985800    2.38662200
 H                  1.28110000    0.15054400    3.81513200
 C                 -0.37820600    1.18969900    1.05029400
 H                 -0.21630300    2.22828400    1.34115700
 C                 -1.90784400    0.91022800    0.84942200
 C                 -1.93533200   -0.29158600   -0.04454000
 C                 -2.61048800    2.19524900    0.33314900
 C                 -4.34703700    3.06576600   -1.01094000
 H                 -5.07408900    2.65540700   -1.70995500
 H                 -3.68139300    3.77402900   -1.50767200
 H                 -4.84305800    3.55570300   -0.17101200
 C                 -3.03949900   -1.16017700   -0.24329800
 C                 -2.92743300   -2.29290900   -1.10314200
 H                 -1.99451700   -2.48527900   -1.62099900
 C                 -3.99697600   -3.15068400   -1.28783200
 H                 -3.89975200   -4.00753400   -1.94662800
 C                 -5.20823000   -2.91006700   -0.62270000
 H                 -6.04613100   -3.58547000   -0.76916100
 C                 -5.34781600   -1.80373800    0.22730100
 H                 -6.28950300   -1.62604200    0.73661100
 C                 -4.28530100   -0.93701800    0.41357500
 H                 -4.40506100   -0.07824600    1.06271900
 C                  5.48198000   -2.88603300    0.10810700
 H                  4.95510200   -3.51079300   -0.62438800
 H                  5.11165100   -3.11116700    1.11650300
 H                  6.55126300   -3.09388400    0.06014000
 C                  5.30420600    2.37411900   -1.12838700
 H                  4.75785200    2.57752400   -2.05805100
 H                  6.36018300    2.60538400   -1.27040400
 H                  4.89924100    2.99604300   -0.32010500
 H                 -2.39431300    0.70806500    1.81490700
65
TS6' E=-1851.9762584
 O                  6.47347700   -1.00318400    0.72899200
 O                  6.48204100    0.14325800   -1.58254100
 O                 -2.78901300    0.00837600    2.04671500
 O                 -1.30882500   -1.57979900    2.66974800
 N                  0.87523300   -1.32876200   -0.79876600
 C                  5.27111800   -0.50250100    0.32637100
 C                  5.27564000    0.12502800   -0.94879400
 C                  4.09736900    0.67657400   -1.46038000
 H                  4.09180300    1.15247000   -2.43503600
 C                  2.93517200    0.61913800   -0.69204800
 C                  2.92507000    0.00024000    0.55275000
 C                  4.09177900   -0.56359000    1.07255700
 H                  4.08566800   -1.04346100    2.04457900
 C                  1.53194900    0.07263700    1.14803400
 C                  1.51113000    0.18257400    2.67379400
 H                  0.50702100    0.34833800    3.07251300
 H                  2.15073900    1.01004200    3.00239200
 H                  1.88547800   -0.73833500    3.13444400
 C                  0.92722300    1.29329600    0.39271800
 H                  1.28577400    2.26415000    0.74670500
 C                  1.51953800    1.02955200   -1.05092500
 H                  1.43301400    1.91102500   -1.69438300
 C                  0.79662600   -0.17812700   -1.69534400
 H                 -0.24551100    0.09874700   -1.94574300
 H                  1.29119400   -0.43919300   -2.63865200
 C                  0.28210700   -2.54635700   -1.34223200
 H                 -0.79661700   -2.46690200   -1.54004300
 H                  0.45098100   -3.37030800   -0.64118300
 H                  0.79076100   -2.79302200   -2.28210000
 C                  0.52990100   -1.00917900    0.58586100
 H                  0.53320700   -1.92849200    1.17270400
 C                 -0.84943900   -0.28836100    0.68250400
 C                 -0.56016100    1.11979800    0.47116300
 C                 -1.66638400   -0.70303900    1.91899100
 C                 -3.72282300   -0.48195500    3.03479700
 H                 -4.52451300    0.25624400    3.06082600
 H                 -3.23706900   -0.56467300    4.00940900
 H                 -4.09660000   -1.45413100    2.70857700
 C                 -1.48661500    2.20381800    0.27397300
 C                 -1.07282700    3.54860900    0.47090900
 H                 -0.06724200    3.76328300    0.81408900
 C                 -1.95678300    4.59952100    0.27717800
 H                 -1.63071100    5.61976500    0.45633800
 C                 -3.26426000    4.34422600   -0.15392900
 H                 -3.95049400    5.17075900   -0.31774600
 C                 -3.68330300    3.03067700   -0.38328700
 H                 -4.68808200    2.82664700   -0.74058600
 C                 -2.81753400    1.96875400   -0.16057700
 H                 -3.13614400    0.96142000   -0.39187700
 C                  6.54696500    0.72047700   -2.87470200
 H                  6.28128100    1.78641300   -2.85681900
 H                  5.89105100    0.19878000   -3.58478800
 H                  7.58443100    0.61386500   -3.19677700
 C                  6.53467000   -1.65781800    1.98415600
 H                  6.27540900   -0.97925300    2.80838900
 H                  7.56970400   -1.98481500    2.09919000
 H                  5.87167600   -2.53286800    2.01753900
 H                 -1.62038400   -0.65211200   -0.16471900
 O                 -2.71048800   -0.99360700   -1.20665600
 C                 -3.64414500   -1.67889500   -0.65358600
 O                 -3.61705600   -2.36283200    0.36596900
 C                 -5.00171400   -1.49583900   -1.39156000
 F                 -5.45976800   -0.22934200   -1.16982400
 F                 -4.89014600   -1.65050500   -2.72480300
 F                 -5.94510500   -2.34307300   -0.95582400
57
3a E=-1325.014375
 C                 -2.97231600   -0.57923900   -1.14405300
 C                 -1.77835700   -0.12596100   -0.59563800
 C                 -1.79118800    0.76142700    0.48815900
 C                 -2.98880400    1.21513000    1.02471000
 C                 -4.19575500    0.78054500    0.46242500
 C                 -4.18649200   -0.13104500   -0.61010700
 H                 -3.00480100   -1.27072700   -1.98123300
 H                 -3.02720200    1.90685000    1.86217700
 O                 -5.36341800   -0.56136400   -1.18993700
 O                 -5.38013800    1.23262300    1.00748800
 C                 -6.13291000   -1.45633900   -0.37987400
 H                 -7.01477800   -1.71837200   -0.96961100
 H                 -5.56098800   -2.36654900   -0.15681700
 H                 -6.44100300   -0.98056800    0.55688800
 C                 -6.12531800    2.12179800    0.16927300
 H                 -7.01929500    2.39531000    0.73503800
 H                 -5.54357800    3.02709000   -0.04959800
 H                 -6.41351100    1.63732300   -0.76915300
 C                 -0.36227800    0.99653400    0.93816100
 H                 -0.18768300    1.96553000    1.41699900
 C                 -0.34322600   -0.41180600   -0.99417900
 C                  0.41672000    0.82001000   -0.41341200
 H                  0.31674300    1.72525700   -1.02223900
 C                 -0.14446200   -0.66257000   -2.48888600
 H                  0.91460400   -0.77827100   -2.73994400
 H                 -0.66157300   -1.57692900   -2.80405000
 H                 -0.54848500    0.16882900   -3.07774100
 C                  0.37723200   -1.50034300   -0.11608500
 H                  0.24379500   -2.51914900   -0.48765200
 C                  1.85456000    0.33987800   -0.26141800
 C                  1.83619800   -1.01684600   -0.18847600
 C                  0.03878900   -0.14503500    1.90430900
 H                  1.08140100    0.01605600    2.23844300
 H                 -0.59361200   -0.11440600    2.80000800
 N                 -0.14665400   -1.44784600    1.26154200
 C                  0.23406300   -2.55897600    2.12106000
 H                 -0.36943200   -2.51772500    3.03614200
 H                  0.02417900   -3.50449500    1.61236400
 H                  1.29905000   -2.56566000    2.40837200
 C                  2.97485600    1.29354400   -0.14815800
 C                  3.97616800    1.14075700    0.82774300
 C                  3.03580200    2.41806700   -0.99045200
 C                  5.00441500    2.07155300    0.94871900
 H                  3.93299000    0.29345500    1.50420900
 C                  4.07422400    3.34171900   -0.87936500
 H                  2.27681000    2.55957800   -1.75451400
 C                  5.06110900    3.17423300    0.09278900
 H                  5.76162900    1.93887100    1.71702900
 H                  4.10841400    4.19556400   -1.55080500
 H                  5.86456700    3.89971700    0.18768800
 C                  2.93111100   -2.00060300   -0.12914700
 O                  2.77804900   -3.15804000    0.22585800
 O                  4.11878400   -1.52438700   -0.57216100
 C                  5.19699000   -2.47063200   -0.56974200
 H                  5.38020400   -2.84858600    0.44003500
 H                  4.97014000   -3.31608000   -1.22525700
 H                  6.06499400   -1.92243900   -0.93769700

