34
dDTCO_twisted_S0
 C                  1.47619500   -1.14420900   -0.46769200
 C                  2.87240100   -1.11495400   -0.46540600
 C                  1.47618300    1.14416000    0.46778600
 C                  2.87237700    1.11499300    0.46542000
 C                  0.99135800    2.31236200    1.15429400
 C                  1.99639800    3.12668800    1.58759600
 S                  3.57704900    2.50258100    1.22712400
 S                  3.57718100   -2.50249700   -1.22708000
 C                  1.99656700   -3.12680600   -1.58734600
 C                  0.99146500   -2.31255900   -1.15407700
 H                 -0.05534000    2.52506700    1.32343700
 H                  1.89560900    4.06467100    2.11705900
 H                  1.89583900   -4.06482700   -2.11675100
 H                 -0.05520500   -2.52543200   -1.32314500
 C                  0.70417200   -0.00000100    0.00004800
 C                 -0.70417200   -0.00000100   -0.00004700
 C                 -1.47619600   -1.14420900    0.46769400
 C                 -1.47618200    1.14416000   -0.46778500
 C                 -2.87240100   -1.11495200    0.46540700
 C                 -0.99146600   -2.31255900    1.15407800
 C                 -2.87237600    1.11499400   -0.46541900
 C                 -0.99135700    2.31236200   -1.15429300
 S                 -3.57718200   -2.50249600    1.22708000
 C                 -1.99656900   -3.12680600    1.58734600
 H                  0.05520300   -2.52543200    1.32314500
 S                 -3.57704800    2.50258200   -1.22712400
 C                 -1.99639600    3.12668800   -1.58759700
 H                  0.05534100    2.52506700   -1.32343700
 H                 -1.89584200   -4.06482700    2.11675000
 H                 -1.89560600    4.06467000   -2.11706000
 C                  3.69040500    0.00006600   -0.00004800
 C                 -3.69040500    0.00006800    0.00005000
 O                  4.92295200    0.00008900   -0.00004700
 O                 -4.92295200    0.00008800    0.00004100
34
dDTCO_folded_S0
 C                  1.49046800    1.22724200   -0.27775000
 C                  2.81215800    1.20915900    0.15208200
 C                  1.49051200   -1.22728600   -0.27773100
 C                  2.81218000   -1.20920100    0.15219700
 C                  1.15209800   -2.48991400   -0.86194300
 C                  2.18611800   -3.38554800   -0.81610800
 S                  3.61059400   -2.73262800   -0.07592800
 S                  3.61052500    2.73262700   -0.07585100
 C                  2.18603000    3.38556000   -0.81600100
 C                  1.15203400    2.48990600   -0.86188900
 H                  0.19666400   -2.71219700   -1.31598800
 H                  2.19042700   -4.39885100   -1.19487900
 H                  2.19033000    4.39884700   -1.19481600
 H                  0.19655700    2.71225100   -1.31581400
 C                  0.67278200   -0.00002900   -0.14588500
 C                 -0.67278400   -0.00002900    0.14589200
 C                 -1.49047100    1.22724100    0.27775800
 C                 -1.49051400   -1.22728600    0.27773600
 C                 -2.81216000    1.20915800   -0.15207700
 C                 -1.15203800    2.48990600    0.86189600
 C                 -2.81218200   -1.20920300   -0.15219400
 C                 -1.15209900   -2.48991500    0.86194800
 S                 -3.61052800    2.73262600    0.07585500
 C                 -2.18603300    3.38556100    0.81600400
 H                 -0.19656200    2.71225100    1.31582100
 S                 -3.61059600   -2.73262900    0.07593600
 C                 -2.18611600   -3.38555100    0.81610800
 H                 -0.19666400   -2.71219700    1.31599000
 H                 -2.19033500    4.39884800    1.19481800
 H                 -2.19042500   -4.39885600    1.19487500
 C                  3.55155100    0.00001000    0.53461800
 C                 -3.55155200    0.00000800   -0.53461200
 O                  4.69498600    0.00007600    0.98170600
 O                 -4.69496000    0.00007500   -0.98177000
34
dDTCO_TS
 C                 -1.71432400    1.42916900   -0.05724200
 C                 -3.03482500    1.01390100   -0.29081700
 C                 -0.68858000    0.38157700    0.14199100
 C                 -1.26051500   -0.90605700    0.59730400
 C                 -2.59370500   -1.24301700    0.41081400
 C                 -0.58051000   -1.91681000    1.36045700
 C                 -1.38554500   -2.97228000    1.67860900
 S                 -3.00593200   -2.78737100    1.08236400
 C                 -3.57757300   -0.33801600   -0.15945200
 S                 -4.10870500    2.30713700   -0.70262300
 C                 -2.82646800    3.44536300   -0.52053700
 C                 -1.63852900    2.85605500   -0.18873200
 C                  1.63846000    2.85613300    0.18850700
 C                  2.82634200    3.44546500    0.52047600
 S                  4.10855800    2.30725700    0.70281500
 C                  3.57757600   -0.33794200    0.15956400
 S                  3.00603800   -2.78733200   -1.08229400
 C                  1.38569800   -2.97226800   -1.67866600
 C                  0.58063600   -1.91678400   -1.36062300
 C                  2.59375500   -1.24294700   -0.41085300
 C                  1.26058200   -0.90600100   -0.59745900
 C                  0.68858100    0.38161100   -0.14217900
 C                  3.03475400    1.01399500    0.29089400
 C                  1.71428500    1.42923800    0.05710900
 H                  0.45596900   -1.84955900    1.66293300
 H                 -1.11647600   -3.85408900    2.24431800
 H                 -3.01080100    4.50376800   -0.64625200
 H                 -0.77835600    3.45566500    0.03176500
 H                  0.77834400    3.45573300   -0.03224800
 H                  3.01064800    4.50387700    0.64616900
 H                  1.11668200   -3.85409600   -2.24437000
 H                 -0.45581600   -1.84953700   -1.66319000
 O                  4.74399100   -0.63428400    0.41883500
 O                 -4.74400400   -0.63435800   -0.41862400
46
Bianthrone_twisted_S0
 C                  3.59415200    2.17012600    1.16585600
 C                  2.93382300    3.20457600    1.80777300
 C                  1.53291900    3.17431700    1.88989500
 C                  0.81643800    2.14431000    1.30692500
 C                  1.46042500    1.11978600    0.57013400
 C                  0.70996300   -0.00005200    0.00001500
 C                  1.46047700   -1.11986100   -0.57010700
 C                  0.81656200   -2.14439500   -1.30694900
 C                  1.53310400   -3.17436500   -1.88990800
 C                  2.93400500   -3.20457500   -1.80773200
 C                  3.59426800   -2.17010600   -1.16578000
 C                  2.87795000   -1.12788400   -0.55878200
 C                  3.65199600    0.00000500    0.00004300
 O                  4.88406400    0.00003500    0.00004300
 C                  2.87789700    1.12786800    0.55884600
 C                 -3.59429300   -2.17007900    1.16576100
 C                 -2.93404100   -3.20453600    1.80774300
 C                 -1.53314200   -3.17432300    1.88995000
 C                 -0.81659000   -2.14436100    1.30699000
 C                 -1.46049100   -1.11983900    0.57012000
 C                 -0.70996400   -0.00004000   -0.00000100
 C                 -1.46041200    1.11980800   -0.57012200
 C                 -0.81641100    2.14434200   -1.30688400
 C                 -1.53288000    3.17435600   -1.88985600
 C                 -2.93378600    3.20461200   -1.80776300
 C                 -3.59412700    2.17015200   -1.16587600
 C                 -2.87788400    1.12788700   -0.55886400
 C                 -3.65199600    0.00001700   -0.00009400
 O                 -4.88406400    0.00003700   -0.00014000
 C                 -2.87796400   -1.12786500    0.55876400
 H                  4.67681100    2.12003800    1.12657500
 H                  3.49348800    4.01092100    2.27216400
 H                  1.00245100    3.95092000    2.43332900
 H                 -0.25954500    2.12173300    1.42130100
 H                 -0.25941500   -2.12186100   -1.42137600
 H                  1.00268600   -3.95097800   -2.43337600
 H                  3.49371900   -4.01089100   -2.27211600
 H                  4.67692400   -2.11997200   -1.12646500
 H                 -4.67694800   -2.11994800    1.12642100
 H                 -3.49376400   -4.01084600    2.27212800
 H                 -1.00273500   -3.95092700    2.43344200
 H                  0.25938500   -2.12182100    1.42143900
 H                  0.25957500    2.12177100   -1.42123900
 H                 -1.00240200    3.95096700   -2.43326700
 H                 -3.49344200    4.01096300   -2.27215500
 H                 -4.67678700    2.12006100   -1.12662000
46
Bianthrone_folded_S0
 C                  3.54270200    2.41521300    0.09406400
 C                  3.05906700    3.54340200   -0.55865500
 C                  1.80035900    3.50172500   -1.16855800
 C                  1.00617600    2.36216200   -1.07606000
 C                  1.46113300    1.23451500   -0.37998900
 C                  0.65540300   -0.00006400   -0.19230900
 C                  1.46122100   -1.23460700   -0.37988000
 C                  1.00634700   -2.36239600   -1.07578200
 C                  1.80064100   -3.50189100   -1.16815300
 C                  3.05937900   -3.54336200   -0.55829300
 C                  3.54290400   -2.41505000    0.09428200
 C                  2.76537300   -1.25314700    0.15724600
 C                  3.37894100    0.00009000    0.67931800
 O                  4.39821900    0.00015100    1.36002300
 C                  2.76528400    1.25324600    0.15713700
 C                 -3.54290500   -2.41504900   -0.09428100
 C                 -3.05938000   -3.54336000    0.55829500
 C                 -1.80064300   -3.50189000    1.16815500
 C                 -1.00634700   -2.36239600    1.07578200
 C                 -1.46122100   -1.23460700    0.37987900
 C                 -0.65540300   -0.00006400    0.19230900
 C                 -1.46113300    1.23451500    0.37998900
 C                 -1.00617700    2.36216200    1.07606200
 C                 -1.80036000    3.50172400    1.16856000
 C                 -3.05906800    3.54340200    0.55865700
 C                 -3.54270200    2.41521300   -0.09406400
 C                 -2.76528300    1.25324600   -0.15713800
 C                 -3.37893900    0.00009000   -0.67932100
 O                 -4.39821600    0.00015100   -1.36002800
 C                 -2.76537300   -1.25314600   -0.15724600
 H                  4.53213800    2.39337300    0.53896200
 H                  3.66645000    4.44146200   -0.62090600
 H                  1.43501800    4.36308300   -1.72031700
 H                  0.02831000    2.34533500   -1.54267800
 H                  0.02847900   -2.34571400   -1.54239900
 H                  1.43538100   -4.36335300   -1.71980500
 H                  3.66685800   -4.44136200   -0.62045700
 H                  4.53234400   -2.39305900    0.53916600
 H                 -4.53234500   -2.39305700   -0.53916500
 H                 -3.66686000   -4.44135900    0.62046000
 H                 -1.43538300   -4.36335100    1.71980700
 H                 -0.02848000   -2.34571400    1.54239900
 H                 -0.02831000    2.34533400    1.54267900
 H                 -1.43501900    4.36308200    1.72032000
 H                 -3.66645000    4.44146100    0.62090900
 H                 -4.53213700    2.39337300   -0.53896200
17
DTCO-carbene_S0
 C                 -0.00006700   -1.84057800    0.27113000
 C                 -1.20801500   -1.11259700    0.02102400
 C                  1.20793700   -1.11238500    0.02134800
 C                 -1.21858000    0.29176200    0.03072400
 C                 -2.54159400   -1.64010000   -0.06079700
 C                  1.21864800    0.29195100    0.03086700
 C                  2.54142300   -1.64008700   -0.06048600
 S                 -2.81369500    0.93945800   -0.00138700
 C                 -3.49359500   -0.66214000   -0.10963000
 H                 -2.75475800   -2.70223600   -0.07945300
 S                  2.81390700    0.93938200   -0.00154600
 C                  3.49354800   -0.66224900   -0.10970000
 H                  2.75447600   -2.70224600   -0.07893900
 H                 -4.56751100   -0.77976900   -0.16411700
 H                  4.56743400   -0.78008100   -0.16432100
 C                  0.00003900    1.11358200    0.04089000
 O                 -0.00018800    2.34249300    0.01019100
23
Anthrone-carbene_S0
 C                  2.48406200   -1.18231300   -0.00107300
 C                  3.68140300   -0.45822600   -0.00045900
 C                  3.66328300    0.93771500    0.00088000
 C                  2.44218300    1.61230300    0.00120600
 C                  1.21976400    0.91333600    0.00044800
 C                  0.00000000    1.71189500   -0.00052600
 C                 -1.21976400    0.91333600   -0.00073700
 C                 -2.44218300    1.61230300   -0.00115100
 C                 -3.66328300    0.93771500   -0.00033900
 C                 -3.68140300   -0.45822600    0.00092800
 C                 -2.48406200   -1.18231300    0.00112400
 C                 -1.26729300   -0.50906300    0.00014800
 C                  0.00000000   -1.29211000   -0.00015000
 O                  0.00000000   -2.51886400   -0.00014700
 C                  1.26729300   -0.50906300   -0.00033700
 H                  2.48267500   -2.26771900   -0.00196800
 H                  4.62982200   -0.98846300   -0.00100700
 H                  4.59657500    1.49331000    0.00155500
 H                  2.39130800    2.69646400    0.00181300
 H                 -2.39130800    2.69646400   -0.00191800
 H                 -4.59657500    1.49331000   -0.00071200
 H                 -4.62982100   -0.98846300    0.00171500
 H                 -2.48267500   -2.26771900    0.00193000

