22
Molecule 1
 C                  3.03923300    1.15118700   -0.00010200
 C                  3.42042400   -0.20041800    0.00000300
 C                  2.47484800   -1.22042200    0.00003100
 C                  1.12706000   -0.85587900    0.00005200
 C                  0.72344700    0.50487400    0.00008800
 C                  1.69600000    1.50974200    0.00002100
 H                  3.80841600    1.92639300   -0.00022300
 H                  4.48216200   -0.45838600   -0.00007300
 H                  2.77869200   -2.26964800    0.00005300
 H                  1.40226500    2.56214200    0.00011100
 C                 -1.12709100   -0.85568200    0.00000800
 C                 -2.47475000   -1.22049000   -0.00002000
 C                 -3.42044300   -0.20048900    0.00001100
 C                 -3.03924800    1.15109600   -0.00007500
 C                 -1.69605700    1.50978500    0.00005600
 C                 -0.72335900    0.50497100    0.00006900
 H                 -2.77855100   -2.26970100   -0.00003300
 H                 -4.48220600   -0.45833400   -0.00006300
 H                 -3.80849100    1.92626200   -0.00016300
 H                 -1.40262900    2.56226900    0.00017800
 N                 -0.00000300   -1.64773300   -0.00017900
 H                 -0.00001800   -2.65652700    0.00061000
14
Molecule 2
 C                 -3.25845400   -0.54181900   -0.14531700
 C                 -1.87085500   -0.26982800    0.41123900
 H                 -3.75538100   -1.36180500    0.39431000
 H                 -3.90616700    0.34664400   -0.06922100
 H                 -3.21267700   -0.82513500   -1.20913400
 C                 -1.15125400    0.85871600   -0.31205900
 H                 -1.93865800   -0.02440800    1.48605600
 H                 -1.25450000   -1.18194700    0.34815400
 C                  0.22987500    1.17573400    0.21702500
 H                 -1.08596900    0.63533100   -1.39074900
 H                 -1.74471600    1.78850300   -0.22787300
 H                  0.67734100    2.03663600   -0.29526500
 H                  0.22184900    1.37149100    1.29820000
 Br                 1.49437200   -0.28920400   -0.03885200
34
Molecule 3
 C                  0.44064500    2.81581600   -0.00003200
 C                  1.45926500    1.84694800   -0.00014900
 C                  1.18592600    0.48016300   -0.00020800
 C                 -0.17272300    0.12847000   -0.00015000
 C                 -1.21609600    1.08555000   -0.00002000
 C                 -0.89752700    2.44825300    0.00004600
 H                  0.71394900    3.87329000    0.00000600
 H                  2.49811800    2.18223800   -0.00018100
 H                 -1.68583300    3.20442200    0.00013100
 C                 -2.10537500   -1.03322900   -0.00007700
 C                 -3.07446100   -2.03840600   -0.00004700
 C                 -4.40975300   -1.64914400    0.00011100
 C                 -4.77619400   -0.29336700    0.00023200
 C                 -3.80795500    0.70433100    0.00020800
 C                 -2.45722300    0.34200200    0.00004800
 H                 -2.79570900   -3.09461900   -0.00013700
 H                 -5.18854400   -2.41548900    0.00014300
 H                 -5.83436100   -0.02312200    0.00034900
 H                 -4.09690500    1.75807500    0.00029100
 N                 -0.73147200   -1.13295900   -0.00016000
 H                 -0.21417200   -1.99870400   -0.00049800
 C                  2.23569200   -0.59881700   -0.00037800
 C                  3.68273900   -0.13495200    0.00004700
 H                  2.07161600   -1.25096400   -0.87989100
 H                  2.07130600   -1.25152300    0.87866000
 C                  4.67733100   -1.28814300    0.00002200
 H                  3.86595000    0.50397900   -0.88146800
 H                  3.86552100    0.50361800    0.88191300
 C                  6.12659900   -0.83011500    0.00043100
 H                  4.48937100   -1.92858300    0.88007400
 H                  4.48974700   -1.92819900   -0.88038800
 H                  6.82279500   -1.68227000    0.00041200
 H                  6.35124900   -0.21661900   -0.88685300
 H                  6.35085800   -0.21697600    0.88805900
37
Molecule 4
 C                 -0.22453500    3.47397300    0.12253800
 C                 -1.36848200    2.74142300   -0.28997200
 C                 -1.23420500    1.38389900   -0.54722100
 C                  0.04036100    0.88743300   -0.36870600
 C                  1.20221800    1.52856000    0.04638000
 C                  1.04081700    2.90492900    0.29746100
 H                 -0.34326300    4.54229300    0.31848900
 H                 -2.32695900    3.25689600   -0.38979000
 H                  1.87416100    3.53108000    0.62470900
 C                  1.51867600   -0.74962400   -0.33895000
 C                  2.19356100   -1.96971500   -0.40998100
 C                  3.54444500   -1.98676400   -0.07834500
 C                  4.21736900   -0.81962500    0.31669200
 C                  3.54896500    0.39806200    0.39189700
 C                  2.18995500    0.45873400    0.06952200
 H                  1.67469400   -2.88044000   -0.71562100
 H                  4.09266000   -2.93076500   -0.12650900
 H                  5.27862300   -0.87127600    0.56931200
 H                  4.07868300    1.30198900    0.70201700
 N                  0.20450800   -0.43879800   -0.60809000
 C                 -2.56291600   -0.31210300    1.48620500
 C                 -3.14788700   -0.30487400    0.06768200
 C                 -1.68890200   -2.03170300    0.02198300
 C                 -1.54995400   -1.48551100    1.44901100
 H                 -2.09478100    0.64761900    1.74674000
 H                 -3.36118200   -0.49685000    2.22093100
 H                 -0.52022500   -1.17146100    1.67264600
 H                 -1.81253500   -2.26751800    2.17673100
 C                 -3.18067800   -1.80459000   -0.26125800
 H                 -3.46731800   -2.01752500   -1.30372600
 H                 -3.83590300   -2.38211000    0.40913100
 C                 -2.08609900    0.19202700   -0.93757200
 H                 -2.55556800    0.33342400   -1.92410100
 C                 -1.06626000   -1.03830800   -0.97452900
 H                 -1.00418800   -1.49034800   -1.97805200
 H                 -4.10418400    0.23004600   -0.01941200
 H                 -1.32297100   -3.06081100   -0.10388800
15
Molecule 5
 Pd                -0.03038200    0.39598800   -0.03350200
 C                 -3.92873300    0.55216700    0.21168700
 C                 -2.55843900    0.14293100   -0.30360800
 H                 -4.24198500    1.52730900   -0.18770100
 H                 -4.67826400   -0.19576700   -0.09205500
 H                 -3.94170100    0.61077800    1.31052500
 C                 -2.09941300   -1.23211900    0.20901900
 H                 -2.54364900    0.15756300   -1.40464800
 H                 -1.86851000    0.98260600    0.03512600
 C                 -0.66159800   -1.46924700   -0.18087000
 H                 -2.21040500   -1.26695500    1.30451400
 H                 -2.76964000   -2.01131300   -0.20153500
 H                 -0.07992300   -2.12366800    0.48032800
 H                 -0.50945100   -1.74591100   -1.23611300
 Br                 2.27800600   -0.06035700    0.05472200
37
Molecule int1
 C                  3.13308200   -0.04487800   -3.02841600
 C                  1.86366800   -0.48809800   -3.42201200
 C                  0.88273100   -0.78951100   -2.47844200
 C                  1.21546000   -0.63812500   -1.13866800
 C                  2.48934300   -0.20918500   -0.72414000
 C                  3.45781200    0.09637300   -1.68124100
 H                  3.87931000    0.18915700   -3.79087000
 H                  1.63620300   -0.59670700   -4.48468700
 H                 -0.11205400   -1.12721100   -2.77513200
 H                  4.45228100    0.43328700   -1.38059900
 C                  1.20840800   -0.65950100    1.13041500
 C                  0.86776400   -0.83683300    2.46506900
 C                  1.84306700   -0.55362800    3.42010000
 C                  3.11476400   -0.10291500    3.04273300
 C                  3.44753700    0.06411900    1.70046900
 C                  2.48486000   -0.22296800    0.73186400
 H                 -0.12862100   -1.18046800    2.74933800
 H                  1.60932800   -0.68291200    4.47910000
 H                  3.85643000    0.11631300    3.81399400
 H                  4.44384000    0.40648900    1.41230100
 N                  0.38173100   -0.87311700   -0.00885800
 Pd                -1.22106000    0.41932900   -0.00173300
 O                 -1.22715400   -2.85294000   -0.02736300
 O                 -2.45738100    2.10108300    0.00323500
 C                 -1.42459500    2.83168700    0.00615000
 C                 -2.34814700   -2.31794100   -0.01483100
 C                 -3.58945100   -3.17188700   -0.02793900
 H                 -4.14590900   -2.98575500   -0.95826000
 H                 -3.32198400   -4.23231900    0.04178500
 H                 -4.24658000   -2.88386600    0.80445700
 C                 -1.51685600    4.31727200    0.05308900
 H                 -1.46615300    4.63917400    1.10474800
 H                 -0.67014500    4.76499600   -0.48263200
 H                 -2.47253800    4.65192000   -0.36874600
 O                 -0.29501700    2.24698200   -0.00396700
 O                 -2.57065000   -1.06010500    0.00192300
 H                 -0.19184100   -1.81346000   -0.01890900
37
Molecule int2
 C                  3.22489200   -1.51706800    2.62635800
 C                  1.94440000   -1.29759900    3.15362900
 C                  0.96842300   -0.62780800    2.41954000
 C                  1.30250500   -0.18302600    1.14205600
 C                  2.58748700   -0.40414400    0.59759700
 C                  3.55595300   -1.07214200    1.34927200
 H                  3.96975300   -2.04470200    3.22626700
 H                  1.70656200   -1.65907000    4.15675200
 H                 -0.03189600   -0.46191500    2.82594000
 H                  4.55515800   -1.24441800    0.94229300
 C                  1.28241100    0.72686100   -0.90968600
 C                  0.92598300    1.37780100   -2.08925600
 C                  1.88569000    1.48138800   -3.09356900
 C                  3.17205900    0.94990000   -2.92469800
 C                  3.52599100    0.30136300   -1.74451000
 C                  2.57463700    0.18437700   -0.72937200
 H                 -0.07902600    1.78457100   -2.22306600
 H                  1.62979700    1.98381600   -4.02929700
 H                  3.90354500    1.04663400   -3.73009600
 H                  4.53028700   -0.10908400   -1.61545600
 N                  0.49519800    0.53812500    0.24244500
 Pd                -1.34869000   -0.22174000   -0.08018500
 O                 -0.47026000    2.68497700    1.11361400
 O                 -2.97102200   -1.47052000   -0.55713200
 C                 -2.14033300   -2.38240500   -0.83143200
 C                 -1.72584300    2.54915800    0.92927300
 C                 -2.59016500    3.70773600    1.31234600
 H                 -2.45689900    3.91378500    2.38435800
 H                 -2.25695400    4.60219900    0.76677500
 H                 -3.64185100    3.49472800    1.09444700
 C                 -2.56900500   -3.71560200   -1.33781600
 H                 -2.46831000   -3.72444800   -2.43405100
 H                 -1.91528400   -4.49911900   -0.93304100
 H                 -3.61741100   -3.90281600   -1.07624300
 O                 -0.90440100   -2.11276300   -0.68369500
 O                 -2.25934600    1.52375300    0.45820700
 H                  0.03558700    1.77672600    0.76947500
46
Molecule int3
 C                 -3.72567900    0.05786000   -3.05197000
 C                 -2.40177500   -0.24321200   -3.41457700
 C                 -1.41259800   -0.42990500   -2.45576800
 C                 -1.76570200   -0.30196200   -1.10566500
 C                 -3.10524300    0.00469200   -0.72775400
 C                 -4.08192000    0.17770300   -1.71325600
 H                 -4.47993800    0.19270100   -3.83030700
 H                 -2.14488300   -0.34204200   -4.47224100
 H                 -0.38922300   -0.68454300   -2.74335500
 H                 -5.11366300    0.40499800   -1.43277200
 C                 -1.77221600   -0.22017700    1.12198500
 C                 -1.42776300   -0.24892500    2.48010300
 C                 -2.42306800    0.00641500    3.41650600
 C                 -3.74482300    0.27897700    3.02478000
 C                 -4.09253300    0.30066000    1.67868600
 C                 -3.10954400    0.05743000    0.71453900
 H                 -0.40653500   -0.48162100    2.79272700
 H                 -2.17275200   -0.01512300    4.48013600
 H                 -4.50409100    0.46923900    3.78648400
 H                 -5.12257300    0.50572900    1.37577600
 N                 -0.98400000   -0.44316200    0.01713400
 Pd                 0.96913900   -0.62094300    0.02580900
 O                  2.91874600   -1.43628300    0.05238700
 C                  2.42966100   -2.60808000    0.08717800
 C                  3.31227900   -3.80992100    0.10242400
 H                  2.99619800   -4.48668000    0.90830100
 H                  3.18983500   -4.35216200   -0.84705800
 H                  4.36159700   -3.51959600    0.22980200
 O                  1.17135700   -2.72781100    0.09537300
 C                  2.14023800    3.56069000    0.66426600
 C                  2.33839800    2.06698500    1.06209600
 C                  2.33431100    1.99596400   -1.18817100
 C                  2.13532800    3.51136200   -0.88417500
 H                  1.21820700    3.98733000    1.08565700
 H                  2.98136600    4.15666100    1.04842600
 H                  1.20912200    3.90765000   -1.32553400
 H                  2.97204100    4.08404400   -1.31101000
 C                  3.28597500    1.60984300   -0.05154200
 H                  3.53802200    0.54488100   -0.01843400
 H                  4.21431200    2.20032200   -0.07167500
 C                  1.01978900    1.45214900    0.65558300
 H                  0.12204800    1.53257600    1.27461900
 C                  1.01760200    1.40711100   -0.73930300
 H                  0.11793600    1.44701100   -1.35959100
 H                  2.65148700    1.90419500    2.10082900
 H                  2.64395900    1.76877300   -2.21579500
46
Molecule int4
 C                 -3.53037200   -1.12437400   -2.72351000
 C                 -2.30412000   -0.76065800   -3.29507900
 C                 -1.28659900   -0.19797400   -2.52734700
 C                 -1.53103000   -0.00833000   -1.17014400
 C                 -2.76468300   -0.34258100   -0.58902600
 C                 -3.77032200   -0.91709500   -1.36920800
 H                 -4.30476100   -1.57232900   -3.34977000
 H                 -2.13456800   -0.92931900   -4.36074000
 H                 -0.32597600    0.05774200   -2.97510100
 H                 -4.72972300   -1.18995300   -0.92428300
 C                 -1.42019700    0.61132000    1.02247100
 C                 -1.04636800    1.06163700    2.28632700
 C                 -1.97692000    0.96711000    3.31899800
 C                 -3.24713000    0.41794000    3.10998800
 C                 -3.61025100   -0.05254300    1.85345100
 C                 -2.69358900    0.04743200    0.80542900
 H                 -0.05329200    1.45661900    2.48407700
 H                 -1.69749700    1.31791800    4.31483000
 H                 -3.95074700    0.34925400    3.94228300
 H                 -4.59382800   -0.49636300    1.68508300
 N                 -0.65446300    0.55267500   -0.18700700
 Pd                 1.03004500   -0.72900200   -0.08409100
 O                  2.72906800   -1.89040800   -0.00816400
 C                  2.14968500   -2.84045700    0.61971900
 C                  2.94296200   -4.07140300    0.94289000
 H                  2.40509700   -4.69486400    1.66683400
 H                  3.10110900   -4.64590500    0.01753000
 H                  3.93223800   -3.79208300    1.33023500
 O                  0.94215000   -2.73571400    0.93022500
 C                  1.38444700    3.80799500   -0.63022600
 C                  0.70337700    2.75325800    0.26804000
 C                  2.63085300    1.75846000   -0.35167400
 C                  2.70177200    3.11958800   -1.07300700
 H                  0.74613900    4.10950000   -1.47471700
 H                  1.58526200    4.71471700   -0.04104700
 H                  2.77693100    3.00147600   -2.16452700
 H                  3.58437400    3.69200100   -0.74799800
 C                  1.93630400    2.14533600    0.95778700
 H                  1.73541400    1.26920200    1.59197300
 H                  2.49253900    2.89305800    1.54468400
 C                  0.24141500    1.66688800   -0.70685200
 H                 -0.30249600    2.12174700   -1.55010100
 C                  1.54543100    0.93950600   -1.03747300
 H                  1.73379600    0.72095200   -2.10042500
 H                 -0.08980500    3.17048000    0.90184700
 H                  3.59122300    1.23415700   -0.25925300
46
Molecule int5
 C                  3.94816800   -2.31565100    1.61871500
 C                  2.67121500   -2.89797000    1.67793900
 C                  1.59716000   -2.35559100    0.98026200
 C                  1.81765700   -1.20178200    0.21928700
 C                  3.10304100   -0.59320500    0.17114600
 C                  4.17132000   -1.16701400    0.86539400
 H                  4.77347400   -2.77245800    2.16945300
 H                  2.52090600   -3.80068800    2.27511000
 H                  0.60788100   -2.81900000    1.01052100
 H                  5.16667400   -0.71776600    0.82100100
 C                  1.58882500    0.59867300   -1.06533900
 C                  1.09941600    1.61772300   -1.88988400
 C                  1.97843400    2.61595500   -2.29535300
 C                  3.32824600    2.60172500   -1.90637300
 C                  3.82329400    1.58253700   -1.09883100
 C                  2.95357300    0.57875700   -0.66400200
 H                  0.05886300    1.61170400   -2.22191700
 H                  1.61466700    3.41945000   -2.94049300
 H                  3.99577500    3.39495400   -2.25034900
 H                  4.87669400    1.56767800   -0.80777100
 N                  0.91920000   -0.49888600   -0.55913500
 Pd                -1.02360900   -0.50240300   -0.19070200
 O                 -1.65272600   -1.50282300   -1.97134000
 C                 -2.83530600   -1.51761700   -1.53622200
 C                 -3.94038500   -2.15604800   -2.30903300
 H                 -4.86610100   -1.57761700   -2.19160900
 H                 -3.66468600   -2.24669200   -3.36660400
 H                 -4.11811800   -3.16329600   -1.90184000
 O                 -3.06538600   -0.99229300   -0.39944100
 C                 -2.97510800    1.79092800    0.92104200
 C                 -2.49775300    1.06890100    2.20154000
 C                 -0.68254100    2.23658900    1.56712200
 C                 -1.71029000    2.55322600    0.45791800
 H                 -3.37485300    1.09522400    0.17501500
 H                 -3.78122900    2.48867000    1.19323400
 H                 -1.34514700    2.23440200   -0.52790000
 H                 -1.88290900    3.63833000    0.40420800
 C                 -1.60324500    2.17625700    2.80691100
 H                 -1.07636500    1.86225500    3.72066100
 H                 -2.14383700    3.11644300    3.00288100
 C                 -1.40655300    0.04485900    1.89485300
 H                 -1.40940100   -0.97580200    2.28882000
 C                 -0.28964300    0.76877300    1.51547300
 H                  0.74445500    0.43115900    1.58141400
 H                 -3.31160600    0.67603300    2.82384600
 H                  0.17420200    2.92051600    1.59942000
46
Molecule int6
 C                  0.60148900   -3.41030000   -1.07601900
 C                  1.01199100   -2.41968800   -1.95476200
 C                  0.42393700   -1.12966100   -1.94041700
 C                 -0.61219400   -0.90140500   -0.98882200
 C                 -1.11240200   -1.97385300   -0.17651600
 C                 -0.47881900   -3.20502900   -0.20141400
 H                  1.09846900   -4.38193900   -1.09323100
 H                  1.79549500   -2.62882000   -2.68557600
 H                  0.58116000   -0.45639400   -2.78469100
 H                 -0.83904500   -4.02454900    0.42426500
 C                 -2.52833800   -0.16270200   -0.07136900
 C                 -3.68115300    0.55385400    0.26737400
 C                 -4.60180000   -0.04808600    1.11823200
 C                 -4.40365200   -1.34074400    1.62653400
 C                 -3.27139500   -2.06396700    1.27354900
 C                 -2.33123200   -1.48097700    0.41982100
 H                 -3.86416900    1.55328700   -0.12364800
 H                 -5.50603700    0.50164500    1.39029700
 H                 -5.14909300   -1.78147500    2.29142300
 H                 -3.11625400   -3.07721600    1.65136600
 N                 -1.46599000    0.18941300   -0.88893400
 Pd                 1.37010400   -0.06569000   -0.29586100
 O                  2.63085500   -1.43338400    0.95846000
 C                  3.24155800   -0.41052400    1.34534000
 C                  4.39183000   -0.49752100    2.30315000
 H                  4.48771400   -1.51537200    2.69901100
 H                  5.31823700   -0.21696100    1.77991300
 H                  4.24833500    0.22193400    3.12140500
 O                  2.89417900    0.73924600    0.91238800
 C                  0.39218500    2.69863300    1.11958400
 C                  0.80959900    2.86907000   -0.34667500
 C                 -1.44001800    2.71349400   -0.47018500
 C                 -1.13911900    2.51181600    1.02607500
 H                  0.90970900    1.85952300    1.60108400
 H                  0.65195200    3.60694700    1.68528400
 H                 -1.46312700    1.52943700    1.39295100
 H                 -1.68283500    3.26165600    1.62010500
 C                 -0.35576000    3.72175200   -0.87627700
 H                 -0.31574200    3.90817300   -1.96122500
 H                 -0.45757900    4.68630500   -0.35448300
 C                  0.58511600    1.57619800   -1.13388800
 H                  1.07603000    1.64853000   -2.11923400
 C                 -0.97450400    1.49677100   -1.28968200
 H                 -1.25070300    1.66824700   -2.34581600
 H                  1.82036700    3.27749400   -0.47579100
 H                 -2.46994000    3.02571000   -0.68984500
38
Molecule int7
 C                  0.31317600    3.48775700    0.96279100
 C                 -0.85859500    2.79430700    0.60040100
 C                 -0.79610300    1.50309200    0.07762100
 C                  0.45757400    0.90351000   -0.02284700
 C                  1.64733100    1.59803800    0.31307900
 C                  1.56430400    2.90413600    0.81032300
 H                  0.22908500    4.50228100    1.35930000
 H                 -1.82365400    3.29694900    0.72089800
 H                  2.46980800    3.45436400    1.07631500
 C                  2.14730100   -0.50261800   -0.46421400
 C                  2.93199700   -1.59642100   -0.84252900
 C                  4.31353900   -1.47245900   -0.73793200
 C                  4.91019700   -0.29267200   -0.26513000
 C                  4.12879300    0.79344400    0.11283000
 C                  2.73734000    0.69634200    0.01808200
 H                  2.48259200   -2.51810800   -1.21574800
 H                  4.94674600   -2.31294700   -1.03230500
 H                  5.99836400   -0.23056500   -0.19554400
 H                  4.59384000    1.71166200    0.47956200
 N                  0.77217700   -0.36026400   -0.48249200
 Pd                -2.37897900    0.71369700   -0.70674000
 C                 -1.75327600   -1.42403600    1.86654800
 C                 -2.22948500   -1.97927500    0.51493500
 C                 -0.04086000   -2.49554200    0.54338900
 C                 -0.24180300   -1.76185600    1.87421400
 H                 -1.94856000   -0.34537600    1.94917700
 H                 -2.28082100   -1.92765200    2.69141900
 H                  0.39733100   -0.87127600    1.95751800
 H                  0.02038700   -2.42381500    2.71291300
 C                 -1.36459300   -3.24659400    0.38743300
 H                 -1.47358800   -3.75744100   -0.58247400
 H                 -1.54356600   -3.97501900    1.19409400
 C                 -1.66065500   -1.14093700   -0.63522000
 H                 -2.08946000   -1.47633800   -1.60176700
 C                 -0.14286600   -1.47225800   -0.61621500
 H                  0.11178900   -1.97975000   -1.56226300
 H                 -3.31665500   -2.12955000    0.44862100
 H                  0.87427100   -3.10140000    0.50244000
55
Molecule int8
 C                  0.06507500   -3.27888900   -1.52213500
 C                  0.20054900   -2.22838300   -2.41658700
 C                 -0.46212400   -0.99195200   -2.21012700
 C                 -1.27924300   -0.88216000   -1.04752900
 C                 -1.50869400   -2.01848500   -0.20132200
 C                 -0.80912600   -3.19231700   -0.42560600
 H                  0.61515400   -4.20548100   -1.69588900
 H                  0.81837200   -2.34758500   -3.30866400
 H                 -0.54290400   -0.27992200   -3.03315500
 H                 -0.96310400   -4.05917000    0.22070600
 C                 -2.99281000   -0.33351300    0.30242800
 C                 -4.08942800    0.27576300    0.92121300
 C                 -4.75236000   -0.42689400    1.92160600
 C                 -4.35426700   -1.71570400    2.30766000
 C                 -3.28050400   -2.33303200    1.67867900
 C                 -2.59783700   -1.64724400    0.67058400
 H                 -4.42424100    1.27007900    0.63084400
 H                 -5.60996300    0.03856300    2.41324800
 H                 -4.89951800   -2.23718000    3.09682900
 H                 -2.97336000   -3.34254700    1.96157600
 N                 -2.16544100    0.13184500   -0.70817700
 Pd                 0.74515900    0.08748200   -0.75852000
 O                  2.34830600   -1.21183400    0.12107900
 C                  2.94533700   -0.15532400    0.43980200
 C                  4.27527400   -0.21403700    1.17853300
 O                  2.42670500    0.97317300    0.14983300
 C                 -0.08903300    2.70351300    0.98657300
 C                 -0.01868200    2.96300900   -0.52362000
 C                 -2.22332900    2.63142300   -0.16378400
 C                 -1.58512600    2.39338300    1.21726500
 H                  0.58120700    1.89362700    1.30011700
 H                  0.22176100    3.60918700    1.53037700
 H                 -1.74689200    1.37186200    1.58434000
 H                 -2.03727000    3.06799300    1.95961300
 C                 -1.32910100    3.73913800   -0.73809600
 H                 -1.54337100    3.97132800   -1.79340400
 H                 -1.38027000    4.67068500   -0.15284000
 C                 -0.32116100    1.68835800   -1.31494300
 H                 -0.06694900    1.83890100   -2.37785300
 C                 -1.86721600    1.48943700   -1.13261700
 H                 -2.38086800    1.68012400   -2.09216300
 H                  0.90753000    3.45605700   -0.84633400
 H                 -3.29544300    2.86857800   -0.13581700
 C                  5.25112300   -1.02473700    0.31834000
 H                  6.21531000   -1.13283000    0.83958000
 H                  4.84637400   -2.02591700    0.11383500
 H                  5.43948200   -0.52635700   -0.64539100
 C                  4.81658200    1.18937700    1.43234700
 H                  4.11129200    1.78466400    2.02968600
 H                  5.77275000    1.13189100    1.97580800
 H                  4.98554100    1.72822400    0.48892500
 C                  4.02741000   -0.94423500    2.50418200
 H                  4.97204700   -1.05052400    3.06049800
 H                  3.32021100   -0.38626100    3.13763000
 H                  3.60994100   -1.94473100    2.32269400
38
Molecule int9
 C                  0.58857600   -3.30995000    0.61262900
 C                  1.50206300   -2.56258100   -0.14494500
 C                  0.96265400   -1.53515800   -0.99111000
 C                 -0.33146500   -1.01685600   -0.65304700
 C                 -1.26335600   -1.83189400    0.01327100
 C                 -0.78546500   -3.00734800    0.61714100
 H                  0.93905000   -4.09914400    1.28569400
 H                  1.28691900   -1.42712400   -2.04098400
 H                 -1.46925000   -3.61223200    1.22227500
 C                 -2.18520600    0.20276400   -0.53095700
 C                 -3.16979600    1.17584900   -0.69226400
 C                 -4.45418300    0.89221000   -0.23254100
 C                 -4.75681200   -0.33439300    0.37281300
 C                 -3.78104700   -1.31644400    0.51386300
 C                 -2.48813000   -1.06047200    0.05197900
 H                 -2.95914300    2.12422400   -1.18547200
 H                 -5.24093300    1.63929500   -0.35949100
 H                 -5.77385300   -0.52667200    0.72141600
 H                 -4.02412300   -2.28063000    0.96615000
 N                 -0.82712800    0.21965400   -0.89004900
 Pd                 2.38004700   -0.57024600   -0.02340800
 C                  1.12719300    2.00073400    1.70718900
 C                  1.80447900    2.35124200    0.37213300
 C                 -0.38306500    2.56658000   -0.10045200
 C                 -0.37955000    2.09782000    1.36404500
 H                  1.41518300    0.99881000    2.06191400
 H                  1.40999100    2.72412900    2.48797800
 H                 -0.91167900    1.14583300    1.49967500
 H                 -0.89299200    2.83723300    1.99611100
 C                  0.86657100    3.44586000   -0.15714200
 H                  1.12076700    3.79029200   -1.17159500
 H                  0.79443900    4.31989200    0.50991400
 C                  1.56526000    1.22160500   -0.62968400
 H                  2.17182800    1.38231600   -1.54005700
 C                  0.04241300    1.39580400   -1.01590800
 H                  0.00162500    1.73482800   -2.06551400
 H                  2.86479600    2.62972400    0.46440800
 H                 -1.31170200    3.06072700   -0.40738500
38
Molecule int10
 C                  1.43671800   -2.50894800    0.40385800
 C                  1.87535100   -2.08764800   -0.90029700
 C                  1.00603800   -1.35559300   -1.76016200
 C                 -0.25857000   -1.08560000   -1.25902100
 C                 -0.81912700   -1.83687500   -0.19967900
 C                  0.05094800   -2.55155900    0.64632400
 H                  2.85617200   -2.39905300   -1.27796900
 H                  1.36551000   -0.92109000   -2.69523400
 H                 -0.33960300   -2.95054600    1.58914300
 C                 -2.15127700   -0.03144300   -0.71330800
 C                 -3.26533600    0.80289400   -0.68310800
 C                 -4.33673600    0.44428700    0.13563700
 C                 -4.30673500   -0.72677600    0.90217900
 C                 -3.20161000   -1.57468800    0.85652600
 C                 -2.12249700   -1.23364200    0.04170800
 H                 -3.31070200    1.70551500   -1.29415600
 H                 -5.22168200    1.08445300    0.16609100
 H                 -5.16422600   -0.98484800    1.52746900
 H                 -3.18269500   -2.49730400    1.44137500
 N                 -0.94830400    0.12027700   -1.42717700
 Pd                 1.97577900   -0.42985400    0.46432400
 C                  0.97697900    1.85993900    1.52990900
 C                  1.61715500    2.29368300    0.19377400
 C                 -0.58543500    2.38853500   -0.25939200
 C                 -0.53194800    1.84058200    1.18238000
 H                  1.33177000    0.87680200    1.94155600
 H                  1.21875400    2.57834500    2.32909400
 H                 -0.97107900    0.83840800    1.26648400
 H                 -1.10401000    2.49355300    1.85730400
 C                  0.60642000    3.34899200   -0.27547200
 H                  0.83094200    3.75475700   -1.27337700
 H                  0.49836300    4.18517000    0.43404400
 C                  1.39493100    1.14044600   -0.78307500
 H                  2.10283800    1.14684200   -1.62231900
 C                 -0.09180400    1.33066000   -1.26801300
 H                 -0.03284900    1.82315900   -2.25534100
 H                  2.66462000    2.61628700    0.27411500
 H                 -1.55064200    2.83743200   -0.52155300
38
Molecule int11
 C                 -3.07076500   -1.52467700    0.02159100
 C                 -3.13072400   -1.19727000    1.37066500
 C                 -1.97416500   -0.80411900    2.08979500
 C                 -0.76930500   -0.90843700    1.44067000
 C                 -0.68538400   -1.49567600    0.13427500
 C                 -1.83858200   -1.64122700   -0.70442200
 H                 -4.10292400   -1.13731000    1.86910500
 H                 -2.04660600   -0.37449500    3.09114400
 H                 -4.01550600   -1.66648600   -0.51446600
 C                  1.41648800   -1.01001000    0.94011800
 C                  2.79972600   -1.03841300    1.05794000
 C                  3.51946600   -1.78731100    0.12310000
 C                  2.86825500   -2.48933500   -0.89849500
 C                  1.47658000   -2.47067800   -1.00640800
 C                  0.75274600   -1.73240300   -0.07378100
 H                  3.30356000   -0.49296000    1.85803000
 H                  4.60836700   -1.83590400    0.19880400
 H                  3.45827000   -3.07236200   -1.60947100
 H                  0.95565800   -3.01814700   -1.79483700
 N                  0.48794300   -0.30920700    1.75504800
 Pd                -1.01998500    0.22705100   -1.13380200
 C                  0.72485000    2.25883800   -1.34229200
 C                 -0.23237500    2.77506100   -0.24256100
 C                  1.51892300    1.98087800    0.95056700
 C                  1.90547400    1.68905900   -0.51798600
 H                  0.28473100    1.50289800   -2.05001500
 H                  1.02672300    3.07789100   -2.01458800
 H                  2.09341500    0.63138700   -0.72701500
 H                  2.83556400    2.22819200   -0.75228300
 C                  0.78252000    3.31878600    0.77785300
 H                  0.31941300    3.69392100    1.70235400
 H                  1.41990900    4.10960300    0.35160600
 C                 -0.76642000    1.51215000    0.41718100
 H                 -1.78756400    1.54679200    0.82820300
 C                  0.32968000    1.14089600    1.45962800
 H                  0.01520200    1.60904600    2.40930500
 H                 -1.00209800    3.47249600   -0.59874700
 H                  2.37568800    1.98886100    1.63780600
38
Molecule int12
 C                  1.51007000   -1.50468400    1.88289800
 C                  2.00255400   -0.33991400    1.18400700
 C                  1.17466500    0.24467800    0.16681400
 C                 -0.05441400   -0.41408400   -0.00454200
 C                 -0.58800500   -1.49526500    0.68376800
 C                  0.26464400   -2.07292900    1.65880500
 H                  2.14699900   -1.92674200    2.66394300
 H                  2.83320000    0.21601800    1.63176000
 H                 -0.05628300   -2.92552400    2.26158600
 C                 -2.17668300   -0.40648500   -0.61986700
 C                 -3.42750900   -0.12044700   -1.16716300
 C                 -4.48933200   -0.95807200   -0.83905200
 C                 -4.31256200   -2.06190400    0.01039500
 C                 -3.06744300   -2.35004500    0.55949000
 C                 -1.97705700   -1.52596800    0.26043900
 H                 -3.56695900    0.73591500   -1.82998100
 H                 -5.47927500   -0.75251000   -1.25322500
 H                 -5.16712100   -2.70108900    0.24337800
 H                 -2.94024000   -3.20920900    1.22243500
 N                 -0.96709700    0.24373500   -0.76965200
 Pd                 2.66920800   -0.97514400   -0.73115400
 C                 -0.09746100    2.41420900    1.74755800
 C                  0.81920700    2.80998000    0.58196300
 C                 -1.23049500    2.74231000   -0.36726200
 C                 -1.50300000    2.37193800    1.09766200
 H                  0.19155600    1.45483400    2.19996600
 H                 -0.04534200    3.17415700    2.54181700
 H                 -1.99642800    1.39561700    1.20163100
 H                 -2.17609000    3.11710600    1.54712800
 C                 -0.08578500    3.75527200   -0.22109200
 H                  0.35249600    4.06674400   -1.18274600
 H                 -0.38284800    4.65531100    0.33933400
 C                  0.95627500    1.63969400   -0.41404700
 H                  1.71117500    1.89970900   -1.16890500
 C                 -0.49309900    1.58632100   -1.07049500
 H                 -0.45837700    1.75402900   -2.15905500
 H                  1.79077200    3.21857300    0.89405500
 H                 -2.11853100    3.08992200   -0.91413200
52
Molecule int13
 C                 -0.98203300    2.91580200   -2.08666600
 C                  0.05285000    2.11224500   -1.57243600
 C                 -0.22147800    1.08106500   -0.67487900
 C                 -1.54361000    0.86473400   -0.31388500
 C                 -2.59668200    1.67354300   -0.81210600
 C                 -2.30287700    2.71104700   -1.70333700
 H                 -0.73501500    3.71673300   -2.78714500
 H                  1.08242300    2.31743300   -1.88276300
 H                 -3.09927900    3.35129800   -2.09075200
 C                 -3.42327700    0.09354300    0.63260000
 C                 -4.36693200   -0.62313500    1.37364900
 C                 -5.70245100   -0.25266500    1.25576100
 C                 -6.09876900    0.80701200    0.42465700
 C                 -5.15790600    1.52600400   -0.30324100
 C                 -3.80869700    1.17299200   -0.20468700
 H                 -4.07467400   -1.44531900    2.02862100
 H                 -6.45799300   -0.79901700    1.82529100
 H                 -7.15649900    1.06935100    0.35493100
 H                 -5.46638100    2.35326500   -0.94667500
 N                 -2.04953900   -0.07774400    0.55749600
 Pd                 1.31385100    0.05849900   -0.01465400
 C                 -0.30157100   -2.39931900   -1.53237400
 C                  0.29760000   -2.65430100   -0.14005900
 C                 -1.92028300   -2.55417200    0.25340800
 C                 -1.82447300   -2.33706000   -1.26119200
 H                  0.08626000   -1.47565500   -1.98895500
 H                 -0.03957100   -3.22411600   -2.21110500
 H                 -2.28198500   -1.38964900   -1.58006500
 H                 -2.36055100   -3.14059800   -1.78738300
 C                 -0.78109200   -3.54136200    0.50480400
 H                 -0.59717000   -3.75474900    1.56939000
 H                 -0.91301900   -4.49535800   -0.02912600
 C                  0.14707200   -1.41290000    0.73245900
 H                  0.67528000   -1.55090200    1.68639100
 C                 -1.38627200   -1.29079500    0.97630100
 H                 -1.55814000   -1.39752700    2.06116800
 H                  1.32296200   -3.03991900   -0.14910100
 H                 -2.91736400   -2.85806700    0.59666000
 C                  4.32134100    3.24722700    1.20362900
 C                  2.96213800    2.66709400    0.85671400
 H                  4.69634500    3.90149400    0.40530100
 H                  4.27811500    3.84137900    2.13077200
 H                  5.06008400    2.44740300    1.35414900
 C                  2.41735900    1.75190200    1.94679600
 H                  2.23621900    3.47232700    0.65566900
 H                  3.05336300    2.09260600   -0.08509200
 C                  1.04756800    1.18074800    1.66854400
 H                  3.13880500    0.94012300    2.14320300
 H                  2.33404800    2.32393700    2.89364100
 H                  0.70945000    0.46940100    2.43851000
 H                  0.27588100    1.94725600    1.50551300
 Br                 3.45173400   -1.16189800   -0.36902400 
52
Molecule int14
 C                 -1.25224700    4.46919100   -0.12407400
 C                 -0.01463300    3.90467500    0.19127400
 C                  0.19118700    2.52295800    0.30907400
 C                 -0.94271300    1.71492000    0.10782700
 C                 -2.18490600    2.27811500   -0.23848700
 C                 -2.35206800    3.65636300   -0.35857400
 H                 -1.34277400    5.55457600   -0.20466500
 H                  0.83826200    4.56904200    0.33361500
 H                 -3.32158000    4.07775500   -0.63167000
 C                 -2.42661800   -0.00713200   -0.19523200
 C                 -3.05694700   -1.23342900   -0.39356300
 C                 -4.39176800   -1.23712400   -0.79460400
 C                 -5.09018000   -0.04582200   -1.01753300
 C                 -4.45157600    1.17751100   -0.85298100
 C                 -3.11750400    1.19050000   -0.44277400
 H                 -2.53311700   -2.17584200   -0.26650100
 H                 -4.89140700   -2.19539800   -0.95209700
 H                 -6.13321400   -0.07951800   -1.33919400
 H                 -4.97727400    2.11441900   -1.04962000
 N                 -1.06733000    0.27423800    0.19027500
 Pd                 0.42196200   -0.87751300   -0.86956600
 C                 -0.61099100   -1.59333400    3.55063800
 C                 -1.28326500   -1.45859000    2.16836900
 C                  0.69604700   -2.43368800    1.69349100
 C                  0.77280200   -2.21234400    3.22082200
 H                 -0.54263800   -0.63042900    4.07875300
 H                 -1.20801700   -2.26568300    4.18373000
 H                  1.61335100   -1.55992800    3.50255400
 H                  0.92291900   -3.17114000    3.73972700
 C                 -0.78320000   -2.75519000    1.50559400
 H                 -1.02696300   -2.88098200    0.44331400
 H                 -1.11243300   -3.65092300    2.05427600
 C                 -0.49577000   -0.33524900    1.47663400
 H                 -0.36593500    0.51188500    2.16726400
 C                  0.79420200   -1.05329700    1.07153800
 H                  1.74380200   -0.54185800    1.26402200
 H                 -2.36705200   -1.29354300    2.21871900
 H                  1.41857900   -3.15229000    1.28886400
 C                  1.56800200    1.97210700    0.55532100
 C                  2.73968700    2.91800900    0.34758600
 H                  1.70010000    1.10239700   -0.11577600
 H                  1.62742000    1.55766300    1.57661100
 C                  4.07690900    2.20280300    0.49350100
 H                  2.67472900    3.37185200   -0.65688900
 H                  2.69633100    3.75456100    1.06719100
 C                  5.27354100    3.11383000    0.27637000
 H                  4.13510700    1.74566600    1.49757000
 H                  4.11401400    1.36046500   -0.21910800
 H                  6.22230800    2.56742500    0.38500600
 H                  5.25932900    3.55599800   -0.73272000
 H                  5.28308900    3.94513800    0.99990700
 Br                 2.16246200   -2.23657300   -1.75045900
52
Molecule int15
 C                 -0.07262800    4.54881800    1.19278800
 C                  1.05018400    3.73490700    0.99797300
 C                  0.97080500    2.48644700    0.37215500
 C                 -0.30882100    2.08816000   -0.06003600
 C                 -1.45119600    2.90798800    0.13562700
 C                 -1.33414200    4.14710700    0.75984200
 H                  0.04980900    5.51581200    1.68601200
 H                  2.02157100    4.09347600    1.34253800
 H                 -2.20584000    4.79040400    0.89995100
 C                 -2.02273300    0.98754100   -0.96813100
 C                 -2.83057600    0.05169900   -1.61713900
 C                 -4.19275800    0.32166800   -1.72415100
 C                 -4.73824400    1.50898400   -1.21472800
 C                 -3.92993500    2.45236800   -0.58129300
 C                 -2.56748200    2.18764100   -0.44909000
 H                 -2.39962900   -0.86318700   -2.03012900
 H                 -4.84415300   -0.39755300   -2.22597100
 H                 -5.80818500    1.69948100   -1.32455100
 H                 -4.35824000    3.38110100   -0.19664900
 N                 -0.64787100    0.92834300   -0.75267300
 Pd                 0.28979300   -0.80695200   -0.55918200
 C                 -2.14087700   -2.06986900    2.80756500
 C                 -2.05645800   -1.52813000    1.35290900
 C                 -0.49837200   -3.16146400    1.38124700
 C                 -1.06508200   -3.18621900    2.82867000
 H                 -1.96380600   -1.28255400    3.55507000
 H                 -3.14757500   -2.47274600    2.99348900
 H                 -0.28380500   -3.01846700    3.58492600
 H                 -1.50714700   -4.17240100    3.03475700
 C                 -1.76680800   -2.82599800    0.59000600
 H                 -1.57315400   -2.67774800   -0.48280100
 H                 -2.55954600   -3.57819200    0.71828000
 C                 -0.71458500   -0.83524200    1.31991900
 H                 -0.56919700    0.15830000    1.75405000
 C                  0.25900500   -1.85604600    1.32612100
 H                  1.26399500   -1.75437100    1.74396700
 H                 -2.91315200   -0.92433600    1.02987300
 H                  0.06800800   -4.05005800    1.08180900
 C                  2.16599300    1.60285800    0.15561500
 C                  3.53597400    2.23726900    0.33171500
 H                  2.09434100    1.17169700   -0.86242200
 H                  2.09322400    0.72759100    0.82771500
 C                  4.66774600    1.26985100    0.01086800
 H                  3.61680500    3.12967000   -0.31381300
 H                  3.65431200    2.59851700    1.36847800
 C                  6.04872100    1.87786900    0.19139300
 H                  4.56799800    0.37276600    0.64699100
 H                  4.55074900    0.90778800   -1.02530400
 H                  6.84340600    1.15575900   -0.04893600
 H                  6.18759100    2.75461100   -0.46146000
 H                  6.20674000    2.21337200    1.22922900
 Br                 1.71637400   -2.64418800   -1.21066000
43
Molecule int16
 C                 -0.15065100    3.92741100   -1.06806300
 C                 -1.24145000    3.08173700   -0.83322200
 C                 -1.09079000    1.70389600   -0.64886900
 C                  0.22439800    1.21872100   -0.69385400
 C                  1.33235200    2.05927600   -0.93618800
 C                  1.14617900    3.42588300   -1.13141600
 H                 -0.32664800    4.99599300   -1.21061500
 H                 -2.24185300    3.51570000   -0.79707600
 H                  1.99385600    4.08443700   -1.33264400
 C                  2.04722100   -0.10754700   -0.71802600
 C                  2.92016900   -1.19159800   -0.68082000
 C                  4.27573200   -0.94370200   -0.88521300
 C                  4.74399600    0.35502600   -1.12463600
 C                  3.86564300    1.43631800   -1.16487900
 C                  2.50687700    1.20466300   -0.95433800
 H                  2.55409800   -2.19999500   -0.47481300
 H                  4.98388500   -1.77460800   -0.85283200
 H                  5.81233400    0.52031500   -1.28063800
 H                  4.23538400    2.44595500   -1.35779800
 N                  0.64095300   -0.12690100   -0.59162000
 Pd                -0.00262500   -1.21674300    0.95917200
 O                 -0.43711700   -1.79642600   -2.23668300
 C                 -0.85092200   -2.75796100   -1.48833000
 C                 -1.52235500   -3.89237300   -2.18955900
 H                 -1.62363700   -4.75217300   -1.51876000
 H                 -2.52241400   -3.55961200   -2.50825500
 H                 -0.96104700   -4.15968400   -3.09468700
 O                 -0.73508200   -2.76328400   -0.25261500
 H                  0.00702800   -1.05812100   -1.63224500
 Br                 0.70166600    0.31065500    2.61408600
 C                 -2.24152400    0.77120200   -0.40224100
 C                 -3.63331200    1.37834500   -0.38813400
 H                 -2.06391700    0.25767500    0.56427400
 H                 -2.20644300   -0.03047300   -1.16210600
 C                 -4.71685800    0.33544500   -0.14863600
 H                 -3.69324000    2.15223800    0.39667600
 H                 -3.82866300    1.89463500   -1.34464600
 C                 -6.12047200    0.91737700   -0.12275500
 H                 -4.64947100   -0.43982500   -0.93295600
 H                 -4.51127500   -0.18552500    0.80318800
 H                 -6.87979300    0.14015200    0.05129500
 H                 -6.22542500    1.66905900    0.67586500
 H                 -6.36480100    1.41441700   -1.07534200
43
Molecule int17
 C                 -0.01466600    3.92422500   -0.91707900
 C                 -1.14783800    3.11754000   -0.77056900
 C                 -1.06222300    1.72239000   -0.69129900
 C                  0.22979900    1.19731900   -0.76252700
 C                  1.38062000    1.98716900   -0.92177200
 C                  1.26177700    3.37200500   -0.99929900
 H                 -0.13831900    5.00810700   -0.97179000
 H                 -2.12799000    3.59319000   -0.71322800
 H                  2.14145800    4.00609500   -1.12558100
 C                  2.00846100   -0.22454000   -0.88544300
 C                  2.81340200   -1.35108800   -0.96934000
 C                  4.17916900   -1.14857200   -1.16504700
 C                  4.70800900    0.14366400   -1.26753800
 C                  3.88506400    1.26640500   -1.19084200
 C                  2.51670000    1.07917900   -1.00266000
 H                  2.39366500   -2.35380600   -0.86827500
 H                  4.84502500   -2.01143800   -1.23169800
 H                  5.78288200    0.27253400   -1.41212900
 H                  4.30355100    2.27087800   -1.28239200
 N                  0.59032500   -0.18505100   -0.70406100
 Pd                 0.00521200   -1.18122800    0.97562300
 O                 -0.72984800   -1.87758600   -2.10130500
 C                 -1.12525900   -2.73020700   -1.28598700
 C                 -1.96379800   -3.88589300   -1.75775600
 H                 -1.72967200   -4.79435100   -1.18841000
 H                 -3.02226500   -3.64100600   -1.57761300
 H                 -1.81754700   -4.04406900   -2.83276900
 O                 -0.89389200   -2.69044500   -0.03106000
 H                  0.03623200   -0.84787700   -1.40146700
 Br                 0.92391900    0.36763300    2.52619700
 C                 -2.24556700    0.81683500   -0.51418900
 C                 -3.60704900    1.47693800   -0.39115600
 H                 -2.06181400    0.20108600    0.39113100
 H                 -2.26010700    0.09204400   -1.34727900
 C                 -4.72390100    0.46019700   -0.19431300
 H                 -3.60383700    2.18398500    0.45674200
 H                 -3.81686800    2.07824500   -1.29339800
 C                 -6.09905500    1.09304900   -0.06164500
 H                 -4.71860000   -0.24824600   -1.04167200
 H                 -4.50389500   -0.14593700    0.70225200
 H                 -6.88325200    0.33417600    0.07952400
 H                 -6.14103100    1.77862400    0.79985700
 H                 -6.35878500    1.67698300   -0.95925100
9
Molecule int18
 Pd                -0.02011700   -0.45099200   -0.00014500
 O                 -1.34788100    1.05233700   -0.01546300
 C                 -2.33722700    0.24136200   -0.00881300
 C                 -3.72967100    0.75249300    0.00923300
 H                 -3.93822400    1.18268100    1.00056600
 H                 -3.84076100    1.55502600   -0.73281900
 H                 -4.43229400   -0.06501400   -0.19146900
 O                 -2.04718600   -0.98521900   -0.00236900
 Br                 2.19138800    0.33065300    0.00201500
65
Molecule int19
 C                  1.14025300   -3.40475900    1.82528300
 C                  0.23793600   -2.77744200    0.94678500
 C                  0.59961000   -1.62306600    0.25631400
 C                  1.88419200   -1.12164000    0.45990500
 C                  2.77696400   -1.69556800    1.40076800
 C                  2.39450900   -2.85848700    2.07822400
 H                  0.82627500   -4.30952200    2.35036700
 H                 -0.77918000   -3.16827600    0.84804200
 H                  3.06448400   -3.32327500    2.80519900
 C                  3.69416200    0.20236300    0.48621800
 C                  4.62143100    1.22485700    0.26737900
 C                  5.79215500    1.20917100    1.01960700
 C                  6.04401600    0.19883900    1.96175800
 C                  5.12322600   -0.82230900    2.17141500
 C                  3.93580200   -0.82967600    1.43351900
 H                  4.43552000    2.01203000   -0.46514700
 H                  6.53120100    2.00057500    0.87258700
 H                  6.97387000    0.21691900    2.53432400
 H                  5.32270500   -1.60817300    2.90370800
 N                  2.45625500    0.00648100   -0.09322400
 Pd                -0.84592000   -0.54491200   -0.53738000
 C                  1.37795500   -1.68420100   -2.92839400
 C                  0.65289500   -0.33283900   -3.04499700
 C                  2.77902800    0.24662400   -2.57080400
 C                  2.84431300   -1.28254400   -2.63546000
 H                  0.95515000   -2.32537600   -2.14494300
 H                  1.29696500   -2.23105000   -3.87682600
 H                  3.23334000   -1.72511000   -1.71158600
 H                  3.51589500   -1.59206900   -3.44519100
 C                  1.75249500    0.54886700   -3.66910300
 H                  1.46226600    1.60764700   -3.74690900
 H                  2.06670000    0.19295500   -4.66330800
 C                  0.53160800    0.37065500   -1.68999200
 H                  0.00238500    1.32371900   -1.83487200
 C                  1.99756300    0.66704600   -1.29207900
 H                  2.10775900    1.75106500   -1.12621800
 H                 -0.30051100   -0.37869200   -3.59197900
 H                  3.75360700    0.74568400   -2.66628200
 C                 -3.40191900   -0.33895900   -0.24359100
 C                 -0.73491100    0.59186100    1.11195600
 C                 -0.08561800    1.90486700    0.91021400
 C                 -0.61234300    2.84400600    0.01816200
 C                  1.08774500    2.16324300    1.62555200
 C                  0.05710200    4.04944800   -0.16504100
 H                 -1.53971000    2.61320700   -0.51026000
 C                  1.75972000    3.36307000    1.41298400
 H                  1.48281400    1.41697200    2.31739400
 C                  1.24864600    4.30159500    0.51723800
 H                 -0.35259000    4.79751700   -0.84709700
 H                  2.69067600    3.56038200    1.94845000
 H                  1.77871700    5.24275200    0.35626800
 C                 -4.84456100   -0.15758500    0.07240000
 C                 -5.64543500   -1.27959400    0.32248800
 C                 -5.39710400    1.12639100    0.13776100
 C                 -6.99536300   -1.11757100    0.61652300
 H                 -5.18640800   -2.27036100    0.28583900
 C                 -6.74194800    1.28621200    0.46231800
 H                 -4.75625100    1.98960100   -0.08685900
 C                 -7.54284200    0.16506500    0.69309000
 H                 -7.62122700   -1.99310700    0.80546800
 H                 -7.17280500    2.29200000    0.50647300
 H                 -8.60037100    0.29252100    0.93269300
 O                 -2.82765700   -1.42050000    0.07460400
 O                 -1.18193900    0.11721800    2.08909300
 O                 -2.74849400    0.60153400   -0.79241400
53
Molecule int20
 C                 -0.75844342   -3.59500211   -2.06612888
 C                  0.43659294   -2.89095234   -1.72289439
 C                  0.32621332   -1.71037103   -0.96720548
 C                 -0.89200026   -1.36276594   -0.45275881
 C                 -2.04108941   -1.95330474   -0.85721374
 C                 -2.02813712   -3.09289023   -1.66324128
 H                 -0.69979165   -4.50011448   -2.63618772
 H                  1.39230142   -3.24881870   -2.04393735
 H                 -2.93638651   -3.57133922   -1.96488735
 C                 -2.54851886   -0.19278878    0.49435711
 C                 -3.35858419    0.73979559    1.13436575
 C                 -4.75454090    0.63439185    0.95287213
 C                 -5.30180657   -0.39668167    0.14187218
 C                 -4.45887807   -1.32512035   -0.50664569
 C                 -3.08841398   -1.19329777   -0.32136394
 H                 -2.93737759    1.51186585    1.74494698
 H                 -5.40698263    1.33568063    1.43189626
 H                 -6.36230586   -0.46873184    0.02146763
 H                 -4.86067804   -2.10264719   -1.12207430
 N                 -1.20740284   -0.32186855    0.54666048
 Pd                 1.78047548   -0.36439393   -0.55687230
 C                  0.70551247   -2.07809762    2.19151072
 C                  1.56662345   -0.82567399    2.41182147
 C                 -0.49171037   -0.11236270    2.87937070
 C                 -0.62100068   -1.63177061    2.84037447
 H                  0.68186617   -2.25024080    1.13496616
 H                  1.01466267   -2.98038649    2.67504618
 H                 -1.47453828   -2.04060311    2.34015658
 H                 -0.64853404   -1.93356426    3.86652259
 C                  0.89585448   -0.05930152    3.57614887
 H                  1.28797041    0.92497872    3.73456815
 H                  0.92591842   -0.55658380    4.52267848
 C                  1.26990134    0.19745976    1.31712903
 H                  1.81523563    1.07602576    1.59223957
 C                 -0.27872608    0.44058615    1.45906399
 H                 -0.47757809    1.48211629    1.31876505
 H                  2.60937470   -1.06151887    2.47755375
 H                 -1.32489279    0.35360656    3.36061705
 C                  1.70799381    1.22748426   -1.84310631
 C                  1.00240314    2.51765568   -1.38822183
 C                  0.40453306    2.56551678   -0.12167201
 C                  0.94890175    3.63641153   -2.23037414
 C                 -0.25480685    3.72612443    0.30058169
 H                  0.45057629    1.71272930    0.52273756
 C                  0.29094977    4.80167202   -1.80524522
 H                  1.40823808    3.60183537   -3.19622894
 C                 -0.31255415    4.84407507   -0.54035020
 H                 -0.71488599    3.75940693    1.26575053
 H                  0.24940782    5.65713643   -2.44685351
 H                 -0.81839829    5.73050428   -0.21529000
 O                  2.22736218    1.15078441   -2.98722582
 O                  3.57335486   -1.09320556   -0.68752957
 H                  4.21333620   -0.38292416   -0.59656080
52
Molecule int21
 C                 -1.98215285   -2.82921522   -2.65991956
 C                 -0.75784741   -2.61024095   -1.96321440
 C                 -0.65946858   -1.50956759   -1.09355795
 C                 -1.78518527   -0.76953243   -0.81040263
 C                 -2.91801948   -0.90420343   -1.55797699
 C                 -3.07166091   -1.93357960   -2.48755124
 H                 -2.07795987   -3.66589662   -3.31997917
 H                  0.07602154   -3.26521070   -2.10910597
 H                 -3.97648315   -2.04612261   -3.04710702
 C                 -3.12761592    0.81026598   -0.14808768
 C                 -3.69765090    1.93542215    0.43829768
 C                 -4.95216417    2.36528897   -0.04735792
 C                 -5.60063124    1.66034220   -1.09869171
 C                 -4.99399148    0.52539645   -1.67885246
 C                 -3.75421706    0.13891305   -1.18344011
 H                 -3.20309824    2.45622803    1.23157188
 H                 -5.41867663    3.22846338    0.37993464
 H                 -6.55418082    1.99340462   -1.45209430
 H                 -5.46966137   -0.01509537   -2.47035032
 N                 -1.96943671    0.18404345    0.15734383
 Pd                 1.02254107   -0.82799232   -0.20603460
 C                 -1.22839112   -2.23475109    1.90922346
 C                 -0.11510307   -1.37570521    2.52352242
 C                 -1.88454372   -0.02582786    2.59103940
 C                 -2.47188668   -1.39932277    2.27921186
 H                 -1.00679780   -2.31845771    0.86573879
 H                 -1.36845731   -3.21860530    2.30685358
 H                 -3.23208265   -1.44901044    1.52784028
 H                 -2.88306876   -1.74222925    3.20574018
 C                 -0.80581319   -0.50548836    3.59900566
 H                 -0.18347308    0.26637239    4.00035739
 H                 -1.20200870   -1.04644400    4.43340095
 C                  0.24324822   -0.24434841    1.56029600
 H                  0.94540388    0.36737619    2.08688927
 C                 -1.12174534    0.51215228    1.36695797
 H                 -0.92724028    1.56395293    1.34673557
 H                  0.73710451   -1.96070083    2.79945219
 H                 -2.62736955    0.66651052    2.92736768
 C                  1.86261668    0.72264599   -1.25263178
 C                  2.23665716    2.03359441   -0.53635385
 C                  1.99693263    2.17923287    0.83637383
 C                  2.81607916    3.08342123   -1.26148302
 C                  2.33302896    3.37653949    1.48260310
 H                  1.55678532    1.37696444    1.39069360
 C                  3.15255413    4.28048531   -0.61552116
 H                  3.00155716    2.97067378   -2.30927105
 C                  2.90998407    4.42719652    0.75640250
 H                  2.14925098    3.48874998    2.53048556
 H                  3.59420332    5.08245143   -1.16997624
 H                  3.16532911    5.34169412    1.24987670
 O                  2.07199233    0.60350374   -2.48775871
 Br                 2.78158109   -2.47685282    0.00009886
17
Molecule NBE
 C                  1.17871000    0.77377000   -0.51833200
 C                 -0.08380500    1.12129800    0.32370100
 C                 -0.08449300   -1.12084200    0.32467400
 C                  1.17807700   -0.77493800   -0.51774400
 H                  1.12683600    1.20537300   -1.52822300
 H                  2.08341400    1.17464400   -0.03534900
 H                  1.12669000   -1.20739400   -1.52735200
 H                  2.08219400   -1.17597600   -0.03389200
 C                 -0.03605400    0.00076400    1.37272200
 H                 -0.91162800    0.00147000    2.03857800
 H                  0.88863800    0.00084200    1.97277200
 C                 -1.27069900    0.67039700   -0.50154300
 H                 -1.91675100    1.33073500   -1.08383500
 C                 -1.27106100   -0.67039400   -0.50104200
 H                 -1.91731600   -1.33082100   -1.08301000
 H                 -0.11240300    2.15575900    0.69190000
 H                 -0.11372900   -2.15495200    0.69379900
15
Molecule Pd(OAc)2
 Pd                 0.00000000    0.00000000    0.01085800
 O                  1.08037200   -1.74061500    0.01132600
 O                  1.07618000    1.73943400    0.00830200
 C                 -0.00186200    2.40842100    0.00550300
 C                  0.00186200   -2.40842100    0.00550300
 C                  0.00000000   -3.89434900   -0.03861200
 H                  0.00663500   -4.21413900   -1.09226500
 H                  0.90097800   -4.28813400    0.44812800
 H                 -0.90880000   -4.28495900    0.43602600
 C                  0.00000000    3.89434900   -0.03861200
 H                  0.90880000    4.28495900    0.43602600
 H                 -0.00663500    4.21413900   -1.09226500
 H                 -0.90097800    4.28813400    0.44812800
 O                 -1.08037200    1.74061500    0.01132600
 O                 -1.07618000   -1.73943400    0.00830200
17
Molecule KOPiv
 O                 -0.61229800   -1.09199500   -0.00010900
 C                 -0.03380700    0.02850700   -0.00008000
 C                  1.51045500    0.01291000   -0.00000200
 O                 -0.62796400    1.13780000   -0.00010200
 C                  1.96809600   -0.74687500   -1.24824000
 H                  3.06614100   -0.84492100   -1.26556400
 H                  1.52112300   -1.75104000   -1.26424400
 H                  1.66233100   -0.22006500   -2.16673900
 C                  2.07023100    1.42986500   -0.00070400
 H                  1.72851600    1.98798000    0.88288300
 H                  3.17275700    1.41116600   -0.00069200
 H                  1.72861400    1.98708800   -0.88490200
 C                  1.96780000   -0.74552300    1.24916800
 H                  3.06581200   -0.84388900    1.26661700
 H                  1.66219200   -0.21751300    2.16702200
 H                  1.52052500   -1.74954000    1.26625700
 K                 -2.84750300    0.00005200    0.00001000
8
Molecule HOAc
 H                 -1.71559900   -0.79295100    0.00000200
 O                 -0.63789600    1.19281400   -0.00000100
 C                 -0.09283100    0.12167400    0.00000100
 C                  1.38809800   -0.11036500   -0.00000200
 H                  1.91158600    0.85147800   -0.00003200
 H                  1.67349000   -0.69818400    0.88465900
 H                  1.67347800   -0.69824900   -0.88462100
 O                 -0.77642400   -1.03405700    0.00000000
7
Molecule Pd(H2O)2
 Pd                 0.00000000    0.00000900   -0.03919900
 O                 -2.13399700   -0.04339900   -0.01274300
 H                 -2.32801400   -0.56013100    0.78036700
 H                 -2.36135100    0.86579700    0.22315700
 O                  2.13399900    0.04337100   -0.01273800
 H                  2.32802700    0.56000300    0.78043400
 H                  2.36132100   -0.86586100    0.22305500
8
Molecule KOAc
 C                  0.01130700    2.47742000    0.00000000
 H                  0.49422200    2.86880100    0.90535400
 H                  0.49422200    2.86880100   -0.90535400
 H                 -1.03564700    2.82140600    0.00000000
 C                  0.02235300    0.95624700    0.00000000
 O                  0.01130700    0.37263800    1.11638300
 O                  0.01130700    0.37263800   -1.11638300
 K                 -0.01766700   -1.84859000    0.00000000
17
Molecule HOPiv
 O                  1.60211400    0.98513300    0.00014000
 C                  0.93865900   -0.18220200    0.00012500
 C                 -0.57126600    0.01027300    0.00001000
 O                  1.51300900   -1.23946400    0.00003800
 C                 -0.96350300    0.79960600   -1.25566200
 H                 -2.05457700    0.94496000   -1.27680000
 H                 -0.48152200    1.78721200   -1.27211200
 H                 -0.67708300    0.25970600   -2.17142200
 C                 -1.24046700   -1.35989000    0.00083600
 H                 -0.95118500   -1.94244000    0.88709600
 H                 -2.33479600   -1.24304800    0.00082100
 H                 -0.95118300   -1.94357200   -0.88465500
 C                 -0.96372500    0.80119900    1.25461000
 H                 -2.05481500    0.94639400    1.27540300
 H                 -0.67731300    0.26240300    2.17100600
 H                 -0.48177700    1.78881500    1.26974600
 H                  2.54509200    0.76031100   -0.00002000
3
Molecule H2O
 O                  0.00000000    0.11968800    0.00000000
 H                  0.75384600   -0.47876500    0.00000000
 H                 -0.75384600   -0.47874000    0.00000000
37
Molecule ts1
 C                  3.18659600   -0.74491900    2.94968500
 C                  1.90903000   -0.38280500    3.39854100
 C                  0.94078400    0.08509700    2.51269400
 C                  1.28239300    0.18062600    1.16644300
 C                  2.56455900   -0.18212700    0.70135000
 C                  3.52449600   -0.64602500    1.60239500
 H                  3.92488600   -1.10914400    3.66757300
 H                  1.66665600   -0.47030900    4.46010400
 H                 -0.05807000    0.36068400    2.85808100
 H                  4.52226200   -0.92685100    1.25731800
 C                  1.27830000    0.54337100   -1.05354100
 C                  0.93309000    0.88347600   -2.35880300
 C                  1.89895500    0.72437700   -3.35035800
 C                  3.17770300    0.23866600   -3.04447700
 C                  3.51928700   -0.09829500   -1.73720300
 C                  2.56200600    0.05243000   -0.73245600
 H                 -0.06651800    1.25458800   -2.59559800
 H                  1.65359100    0.98112300   -4.38343400
 H                  3.91394000    0.12395700   -3.84314800
 H                  4.51814700   -0.47354000   -1.50271600
 N                  0.47732600    0.64788600    0.10475000
 Pd                -1.33008700   -0.26565700   -0.03843100
 O                 -0.58621800    2.85889300    0.44425000
 O                 -2.88421700   -1.66057900   -0.23256300
 C                 -2.01130900   -2.56834900   -0.34196800
 C                 -1.83049200    2.62573900    0.36671600
 C                 -2.75831700    3.79139100    0.52012900
 H                 -2.60245700    4.24277200    1.51080400
 H                 -2.50225700    4.55564500   -0.22750000
 H                 -3.80139400    3.47786200    0.40641900
 C                 -2.37971000   -3.99362800   -0.56658800
 H                 -2.29443900   -4.21401100   -1.64180400
 H                 -1.68184100   -4.65062000   -0.03139100
 H                 -3.41351000   -4.17411600   -0.24829600
 O                 -0.78960600   -2.21605900   -0.27861600
 O                 -2.32871800    1.49095000    0.17368200
 H                 -0.01041900    1.86718500    0.29880300
46
Molecule ts2
 C                 -3.82758000   -1.52870300   -2.48092500
 C                 -2.52018800   -1.62132000   -2.98298800
 C                 -1.42135200   -1.25754800   -2.20954600
 C                 -1.65552700   -0.78861000   -0.91442200
 C                 -2.97389500   -0.68041400   -0.40044200
 C                 -4.06101400   -1.06138200   -1.19104500
 H                 -4.66806700   -1.83210800   -3.10896800
 H                 -2.35929600   -1.99835100   -3.99584400
 H                 -0.40179300   -1.35314100   -2.59073700
 H                 -5.07968400   -0.99432900   -0.80104600
 C                 -1.44464700    0.01698500    1.15951100
 C                 -0.96326500    0.46855500    2.39136600
 C                 -1.88682800    0.77414900    3.38614800
 C                 -3.26613300    0.62214400    3.17457000
 C                 -3.74678100    0.14787400    1.95819400
 C                 -2.83800600   -0.15808200    0.94230800
 H                  0.10874500    0.55551100    2.57374100
 H                 -1.52804600    1.12537500    4.35666500
 H                 -3.96472100    0.86412200    3.97848700
 H                 -4.81925400    0.00901200    1.80076700
 N                 -0.73600300   -0.33552600    0.02022000
 Pd                 1.25548100   -0.57777300   -0.11318500
 O                  3.25423400   -1.07690200   -0.04714200
 C                  3.02336700   -2.09793800    0.68276800
 C                  4.15307100   -2.99179800    1.08247100
 H                  3.88975900   -3.56023200    1.98270400
 H                  4.34629600   -3.70172400    0.26346100
 H                  5.06595600   -2.40337300    1.24157300
 O                  1.83920200   -2.34192500    1.02626900
 C                  0.44896000    3.78442400   -1.00933400
 C                  0.12184400    2.62739700   -0.00738300
 C                  2.22614800    2.17777100   -0.68650200
 C                  1.90441000    3.48625800   -1.44765500
 H                 -0.26094200    3.82683100   -1.84883400
 H                  0.36758500    4.74129200   -0.47317400
 H                  2.00928800    3.36990200   -2.53627600
 H                  2.58867100    4.29002400   -1.13674400
 C                  1.49890100    2.43389800    0.63725700
 H                  1.54602600    1.58033100    1.32840800
 H                  1.84798000    3.34012500    1.15461700
 C                  0.01514800    1.47179700   -0.94572100
 H                 -0.86225800    1.34082700   -1.58207300
 C                  1.33554400    1.10992300   -1.31537700
 H                  1.54812000    0.73855300   -2.32576700
 H                 -0.74421800    2.81243200    0.63885800
 H                  3.28921000    1.91347800   -0.62735700
46
Molecule ts2a
 C                 -4.06332800    0.93242600   -2.49886600
 C                 -2.79288400    1.28062500   -2.98060100
 C                 -1.63754400    0.95491600   -2.27435300
 C                 -1.77525600    0.27152900   -1.06357600
 C                 -3.05578300   -0.08249100   -0.56741300
 C                 -4.20127400    0.24821700   -1.29455600
 H                 -4.95029000    1.19409700   -3.07995600
 H                 -2.70492900    1.80529700   -3.93496000
 H                 -0.64823300    1.20185200   -2.66616700
 H                 -5.19108900   -0.03055400   -0.92480600
 C                 -1.41540700   -0.81326400    0.85818200
 C                 -0.84885100   -1.54603700    1.90491200
 C                 -1.70133500   -2.17446600    2.80723000
 C                 -3.09558200   -2.10373800    2.66562900
 C                 -3.66217500   -1.42460800    1.59192300
 C                 -2.82333500   -0.78556200    0.67606700
 H                  0.23360000   -1.65916100    1.98545200
 H                 -1.27343900   -2.75215800    3.62998500
 H                 -3.73772200   -2.61169700    3.38846600
 H                 -4.74615400   -1.40655900    1.45479100
 N                 -0.78435100   -0.11267500   -0.16653000
 Pd                 1.18859000   -0.21638800   -0.56457800
 O                  1.75172200   -2.30372200   -0.90284000
 C                  2.92559100   -1.89299900   -1.08094400
 C                  4.03776500   -2.82618100   -1.43929900
 H                  4.94220600   -2.56724400   -0.87244400
 H                  3.74323800   -3.86525900   -1.25055700
 H                  4.27042200   -2.70593700   -2.50835800
 O                  3.16596000   -0.64371700   -0.97182300
 C                  2.53578000    1.36297000    1.78218900
 C                  2.24404200    2.39641200    0.68295700
 C                  0.26523200    2.25521500    1.76934300
 C                  1.16669200    1.23192500    2.49111200
 H                  2.91200100    0.41778500    1.36785500
 H                  3.30440400    1.75093600    2.46824300
 H                  0.74365900    0.22415700    2.44486200
 H                  1.22883200    1.50605800    3.55447300
 C                  1.30730800    3.36333700    1.44268200
 H                  0.90964600    4.17195400    0.81004800
 H                  1.74336000    3.80443200    2.35415100
 C                  1.24166800    1.83158800   -0.33661900
 H                  1.29832600    2.18608200   -1.37445200
 C                 -0.01199900    1.87326900    0.34077200
 H                 -0.95289000    2.16159700   -0.12985200
 H                  3.14077200    2.82922000    0.22201400
 H                 -0.62781000    2.54869300    2.33421000
46
Molecule ts3
 C                  0.41613400   -2.75453100    1.86525200
 C                  1.25172500   -1.80943100    1.28331000
 C                  0.78144500   -0.86752500    0.32955500
 C                 -0.61327000   -0.86163800    0.09675200
 C                 -1.45179400   -1.89383700    0.60438600
 C                 -0.93199700   -2.82665900    1.49562600
 H                  0.82668900   -3.47916600    2.57095500
 H                  2.32376800   -1.82654500    1.49028400
 H                  1.53232700   -1.00485700   -0.63937700
 H                 -1.57499600   -3.60738900    1.90989500
 C                 -2.66436700   -0.48257100   -0.72296100
 C                 -3.76141100    0.02970700   -1.41634100
 C                 -4.96703700   -0.65990100   -1.32186200
 C                 -5.08373000   -1.82816200   -0.55411100
 C                 -3.98750600   -2.33774600    0.13325400
 C                 -2.76642400   -1.66441600    0.04828900
 H                 -3.68133700    0.93072600   -2.02596900
 H                 -5.83852500   -0.28407700   -1.86284200
 H                 -6.04476400   -2.34415800   -0.50259500
 H                 -4.07784200   -3.25148000    0.72520200
 N                 -1.36112200    0.01031300   -0.64588300
 Pd                 1.94141800    0.77181400   -0.07691200
 O                  3.80088800   -0.22663700    0.03724200
 C                  3.84919200   -1.21346000   -0.77297300
 C                  5.21124900   -1.83407800   -0.97603800
 H                  5.86873600   -1.10399900   -1.47138800
 H                  5.66388500   -2.06405100   -0.00107300
 H                  5.13835600   -2.73991600   -1.58880500
 O                  2.86647900   -1.67494300   -1.37998900
 C                 -0.37509200    2.39040600    1.83485500
 C                  0.13044500    3.00567100    0.51865600
 C                 -1.95764900    2.34763500    0.00879400
 C                 -1.81333000    1.93802800    1.48001900
 H                  0.26359800    1.55765700    2.16335300
 H                 -0.37762700    3.14449200    2.63684400
 H                 -1.98020300    0.86283400    1.63823200
 H                 -2.56345700    2.46496000    2.08817500
 C                 -1.15318600    3.64737400   -0.03528400
 H                 -1.03234600    4.06193800   -1.04829200
 H                 -1.56974600    4.42695900    0.62207000
 C                  0.36367600    1.89690500   -0.51085100
 H                  0.82327800    2.31977100   -1.43216600
 C                 -1.06799200    1.42047500   -0.86297900
 H                 -1.26262600    1.62895100   -1.92803400
 H                  0.99032600    3.68128000    0.63856800
 H                 -2.99827700    2.40961900   -0.33403600
55
Molecule ts3a
 C                  0.20789200   -2.42521700    2.06989000
 C                  0.88769300   -1.36695000    1.48005100
 C                  0.30615300   -0.56877700    0.45830900
 C                 -1.05143500   -0.83001400    0.16227800
 C                 -1.71394000   -1.97785700    0.68187100
 C                 -1.08228100   -2.76078800    1.64244000
 H                  0.70424000   -3.03098400    2.83039300
 H                  1.93164100   -1.17755500    1.73860600
 H                  1.11739100   -0.61124600   -0.47119300
 H                 -1.59397600   -3.62905800    2.06535100
 C                 -3.08840000   -0.87098300   -0.77074000
 C                 -4.21979200   -0.59942200   -1.54041600
 C                 -5.28179100   -1.49657400   -1.46962600
 C                 -5.22543400   -2.63442500   -0.65096800
 C                 -4.09498600   -2.90348200    0.11300200
 C                 -3.01539700   -2.01884600    0.05342400
 H                 -4.27165300    0.27491000   -2.19051300
 H                 -6.17546400   -1.31156700   -2.07005400
 H                 -6.07683600   -3.31754200   -0.61994700
 H                 -4.04921500   -3.79324500    0.74520600
 N                 -1.90332200   -0.14262300   -0.65764500
 Pd                 1.16949000    1.23449700    0.01948600
 O                  3.16720500    0.58121600    0.26996300
 C                  3.42986900   -0.42502100   -0.47003600
 C                  4.89709000   -0.87517300   -0.49689200
 O                  2.57584200   -1.06172000   -1.11382000
 C                 -1.51766200    2.46140800    1.74647400
 C                 -1.05343700    3.11517500    0.43354600
 C                 -2.95347600    2.06888000   -0.15685000
 C                 -2.82897600    1.74594200    1.33725900
 H                 -0.76042200    1.76850000    2.14117400
 H                 -1.70122800    3.22761300    2.51525500
 H                 -2.81379600    0.66498700    1.53761100
 H                 -3.69572300    2.15300400    1.87878700
 C                 -2.39516200    3.49123000   -0.21729500
 H                 -2.28927900    3.88488800   -1.24029000
 H                 -2.98523600    4.20442800    0.37989900
 C                 -0.56171900    2.03465700   -0.53369700
 H                 -0.13869900    2.50509500   -1.44955600
 C                 -1.85937200    1.28709200   -0.93382700
 H                 -2.02473400    1.41113200   -2.01679700
 H                 -0.33942600    3.94099300    0.56918800
 H                 -3.96519000    1.92751400   -0.55771500
 C                  5.22259500   -1.40441700    0.90574000
 H                  6.26855300   -1.74737200    0.95126300
 H                  5.07847200   -0.61830600    1.66089000
 H                  4.57651900   -2.25862800    1.16481300
 C                  5.09650400   -1.97336900   -1.53553700
 H                  4.84509500   -1.61451600   -2.54427400
 H                  6.14566600   -2.30913400   -1.53700500
 H                  4.44906400   -2.83609600   -1.32630700
 C                  5.78208600    0.33280500   -0.81115500
 H                  6.84455300    0.04178900   -0.79716000
 H                  5.55724500    0.73925300   -1.80991500
 H                  5.62504700    1.13144100   -0.07315100
38
Molecule ts4
 C                  0.37702900   -2.77456000    1.68840900
 C                  1.37653800   -1.88899200    1.22491100
 C                  1.05604700   -0.87563700    0.30523200
 C                 -0.29798300   -0.76554300   -0.00141200
 C                 -1.32534200   -1.60322700    0.46039600
 C                 -0.95855500   -2.65887700    1.31034200
 H                  0.66932000   -3.57309300    2.37478000
 H                  2.39879000   -2.01053200    1.59164500
 H                 -1.70434700   -3.35232800    1.70570900
 C                 -2.17322900    0.20836300   -0.69829900
 C                 -3.12748400    1.07339500   -1.23672800
 C                 -4.46753700    0.72084500   -1.11175600
 C                 -4.85514100   -0.46528300   -0.46789800
 C                 -3.90557000   -1.32392900    0.07598000
 C                 -2.55042100   -0.99521200   -0.02551300
 H                 -2.83103600    1.99402800   -1.74308500
 H                 -5.23358700    1.38027400   -1.52677600
 H                 -5.91617900   -0.71315200   -0.39272600
 H                 -4.21343100   -2.24253200    0.58126200
 N                 -0.79589400    0.30895600   -0.68624800
 Pd                 2.53533400   -0.63505500   -1.00009400
 C                  0.72545200    1.48620900    2.21012800
 C                  1.69973500    1.86403900    1.08749100
 C                 -0.29307000    2.57662400    0.30044800
 C                 -0.64514300    1.95656200    1.66134400
 H                  0.74915000    0.41410400    2.44227300
 H                  0.99373400    2.02874700    3.12993600
 H                 -1.38015800    1.14378300    1.58113400
 H                 -1.09531900    2.72443200    2.30809500
 C                  1.08315200    3.18898700    0.59884500
 H                  1.58616900    3.60977300   -0.28623300
 H                  1.03907700    3.96179000    1.38251100
 C                  1.49164100    1.02559800   -0.18082400
 H                  2.25399600    1.40194600   -0.91502600
 C                  0.08663000    1.45943100   -0.70278700
 H                  0.15447400    1.86234000   -1.72589100
 H                  2.75266000    1.90344000    1.39812600
 H                 -1.05790600    3.26403600   -0.08752200
52
Molecule ts5
 C                 -1.50776300    3.55559100    1.13517800
 C                 -0.32904200    2.99289000    0.60603600
 C                 -0.27211900    1.65512300    0.20571300
 C                 -1.45397000    0.92703100    0.31055000
 C                 -2.64399700    1.45817100    0.86538600
 C                 -2.66124000    2.79441400    1.28351900
 H                 -1.50582300    4.60432200    1.44212500
 H                  0.56185300    3.62649500    0.53012200
 H                 -3.56538700    3.23216700    1.71301400
 C                 -2.96033300   -0.73702800    0.26813700
 C                 -3.62808800   -1.95094600    0.08201200
 C                 -4.95183000   -2.03532200    0.50214900
 C                 -5.60519500   -0.94011900    1.08935700
 C                 -4.94207000    0.26952900    1.26587100
 C                 -3.61165800    0.38361400    0.85182500
 H                 -3.13234500   -2.80957900   -0.37455900
 H                 -5.49345600   -2.97515900    0.37034400
 H                 -6.64538300   -1.04133300    1.40658200
 H                 -5.45357200    1.12234200    1.71870300
 N                 -1.65663400   -0.39629700   -0.04096400
 Pd                 1.49893800    0.84416400   -0.08581800
 C                 -0.13574400    0.80503300   -3.08427800
 C                  0.73214200   -0.39099700   -2.66445800
 C                 -1.36901800   -1.16058900   -2.41226400
 C                 -1.58028000    0.27920500   -2.89473600
 H                  0.07497400    1.69263300   -2.47084300
 H                  0.06236300    1.06667600   -4.13510700
 H                 -2.16520700    0.87767200   -2.18194900
 H                 -2.13742400    0.27797900   -3.84353600
 C                 -0.11177200   -1.57148300   -3.18242000
 H                  0.28692300   -2.55635800   -2.89150400
 H                 -0.25168300   -1.55405100   -4.27489700
 C                  0.62895800   -0.63396200   -1.15795800
 H                  1.32736000   -1.43297800   -0.86375800
 C                 -0.82746100   -1.13677000   -0.96114600
 H                 -0.78135400   -2.17361600   -0.58500800
 H                  1.77074300   -0.34362000   -3.01932100
 H                 -2.25194700   -1.80387900   -2.52916100
 C                  1.31541400   -3.81383600    1.89494200
 C                  2.20591400   -2.59700300    1.70966600
 H                  1.81508900   -4.73141200    1.55141600
 H                  1.04078600   -3.95871800    2.95195500
 H                  0.37807900   -3.71058400    1.32468400
 C                  1.53009700   -1.31040800    2.16115800
 H                  3.15341900   -2.72797000    2.25966700
 H                  2.49167800   -2.49322400    0.65019600
 C                  2.33370600   -0.05911400    2.05348700
 H                  0.55055600   -1.18951000    1.67462100
 H                  1.31861600   -1.38650200    3.25087600
 H                  1.79524600    0.87789900    2.25401200
 H                  3.28537300   -0.07978600    2.58834400
 Br                 3.86251200    0.08098600    0.17574200
65
Molecule ts5a
 C                  1.12337100   -3.39707300    1.87107000
 C                  0.23326300   -2.80189000    0.95748900
 C                  0.59398100   -1.65239600    0.26169500
 C                  1.86402600   -1.12626100    0.47804300
 C                  2.75000900   -1.68259800    1.43648000
 C                  2.36846500   -2.83544100    2.13100800
 H                  0.81000800   -4.29689200    2.40519800
 H                 -0.76788100   -3.22359600    0.83116400
 H                  3.03462100   -3.28289000    2.87222500
 C                  3.67226700    0.19817700    0.49302700
 C                  4.60559600    1.21140800    0.25560600
 C                  5.77876400    1.20008700    1.00401400
 C                  6.02641200    0.20482700    1.96321000
 C                  5.09868700   -0.80554300    2.19344200
 C                  3.91036200   -0.81862000    1.45736900
 H                  4.42139800    1.98939800   -0.48721700
 H                  6.52310600    1.98301400    0.83948400
 H                  6.95854700    0.22634500    2.53191500
 H                  5.29411300   -1.57898400    2.94003900
 N                  2.43555500   -0.00496300   -0.08509400
 Pd                -0.83414600   -0.65160400   -0.62861400
 C                  1.46592200   -1.73982300   -2.99275000
 C                  0.74101300   -0.39153100   -3.12117300
 C                  2.83366200    0.20056600   -2.54483600
 C                  2.90905800   -1.32947200   -2.60559500
 H                  0.99447800   -2.38832000   -2.24003100
 H                  1.44441900   -2.27684700   -3.95331500
 H                  3.24383700   -1.77380300   -1.65774200
 H                  3.63347000   -1.63581900   -3.37497900
 C                  1.85860500    0.50694200   -3.68441200
 H                  1.57236100    1.56824700   -3.75295100
 H                  2.22895200    0.17348600   -4.66688900
 C                  0.55350600    0.26776300   -1.74920500
 H                 -0.00964000    1.20841600   -1.88151600
 C                  1.99389900    0.61880700   -1.30933500
 H                  2.06655700    1.70913500   -1.16232000
 H                 -0.18446200   -0.43201100   -3.71407300
 H                  3.81294600    0.69685000   -2.58842500
 C                 -3.44762700   -0.19627500    0.08612200
 C                 -1.16384800    0.65817200    1.03706500
 C                 -0.39748400    1.90200300    0.80821700
 C                 -0.76648000    2.89091500   -0.10814100
 C                  0.77729200    2.03180300    1.56102000
 C                  0.05060800    4.00501800   -0.27453600
 H                 -1.69373300    2.77721900   -0.66937700
 C                  1.59183000    3.14466200    1.37928400
 H                  1.05119500    1.24786800    2.26945300
 C                  1.23195100    4.12961000    0.45951900
 H                 -0.23798300    4.78492500   -0.98283900
 H                  2.51680000    3.23452200    1.95275500
 H                  1.87277900    5.00292300    0.31656900
 C                 -4.91538000   -0.08283800    0.27125600
 C                 -5.70843400   -1.23435900    0.21375000
 C                 -5.50556600    1.16404100    0.50472600
 C                 -7.08493700   -1.13711500    0.38727900
 H                 -5.22237800   -2.19531000    0.03540600
 C                 -6.88282900    1.25710100    0.67943000
 H                 -4.86639900    2.04727300    0.55041800
 C                 -7.67192400    0.10789900    0.61934800
 H                 -7.70561800   -2.03498300    0.34348900
 H                 -7.34515500    2.22928600    0.86503100
 H                 -8.75359700    0.18258900    0.75633900
 O                 -2.90598700   -1.30874300   -0.04171200
 O                 -1.36569900    0.06608000    2.03686600
 O                 -2.76570500    0.89955200    0.05699700
53
Molecule ts5b
 C                 -0.67915500   -3.13006800   -2.37020500
 C                  0.48774200   -2.66609400   -1.73297100
 C                  0.44758100   -1.63657700   -0.78954200
 C                 -0.81310400   -1.12198500   -0.48910200
 C                 -1.99478700   -1.52691800   -1.15823900
 C                 -1.91669700   -2.55314100   -2.10732800
 H                 -0.60152500   -3.93654600   -3.10310400
 H                  1.44750600   -3.11016300   -2.01897100
 H                 -2.81092600   -2.89176100   -2.63583000
 C                 -2.46220600    0.17153900    0.31475800
 C                 -3.21474100    1.12704400    1.00371400
 C                 -4.56974200    1.22501300    0.70314200
 C                 -5.16971800    0.39151000   -0.25449600
 C                 -4.42005900   -0.56243600   -0.93463500
 C                 -3.05543900   -0.68247600   -0.65461300
 H                 -2.75742500    1.78209500    1.74710700
 H                 -5.17886900    1.96715600    1.22486700
 H                 -6.23638400    0.49525900   -0.46485100
 H                 -4.88951700   -1.20977500   -1.67926300
 N                 -1.11315300   -0.10839700    0.40181100
 Pd                 2.09751800   -0.64843700   -0.31795900
 C                  0.86229200   -2.18861300    2.49554300
 C                  1.56306100   -0.82380300    2.58087600
 C                 -0.61869900   -0.31124200    2.84574800
 C                 -0.63440400   -1.83561900    2.68259000
 H                  1.05749200   -2.69642600    1.53938000
 H                  1.22447800   -2.84707200    3.29957500
 H                 -1.26180300   -2.16272900    1.84175300
 H                 -1.04616000   -2.30267600    3.58964200
 C                  0.68465100   -0.09640700    3.62008800
 H                  0.95626900    0.96171700    3.75755800
 H                  0.68835400   -0.59527900    4.60195300
 C                  1.24686400    0.04943600    1.37179300
 H                  1.82492400    0.98027800    1.42364700
 C                 -0.27085200    0.34197500    1.48205000
 H                 -0.39499400    1.43576300    1.54821600
 H                  2.63737300   -0.87031300    2.80384800
 H                 -1.53356700    0.09864500    3.29522300
 C                  1.86696700    0.80767600   -1.62674000
 C                  1.10248600    1.98006300   -1.16341800
 C                  1.66471700    2.89927000   -0.27197400
 C                 -0.22192300    2.10414500   -1.59750100
 C                  0.88676800    3.96302000    0.17483800
 H                  2.69578700    2.73579000    0.05000200
 C                 -0.99356000    3.16128300   -1.12392200
 H                 -0.64901600    1.36054000   -2.27380100
 C                 -0.44033600    4.08913300   -0.24142100
 H                  1.31728700    4.69568600    0.86133200
 H                 -2.03567300    3.25028700   -1.43718000
 H                 -1.05010400    4.91722800    0.12773400
 O                  2.25745600    0.48722500   -2.69576000
 O                  3.68352900    0.63422600   -0.06515300
 H                  4.34861900    0.50321600   -0.75227700
52
Molecule ts5c
 C                  1.66206500   -3.49839700   -0.76265400
 C                  0.52148900   -2.68039500   -0.84585000
 C                  0.56219200   -1.33709600   -0.47066800
 C                  1.78866400   -0.82640400   -0.04742600
 C                  2.93951800   -1.65050000    0.07603100
 C                  2.86689900   -2.99829100   -0.28537300
 H                  1.58298800   -4.54721500   -1.05753300
 H                 -0.41848400   -3.12259300   -1.18055200
 H                  3.74312900   -3.64448900   -0.19500500
 C                  3.43510300    0.49150600    0.72710100
 C                  4.19809600    1.56685900    1.19119300
 C                  5.52612500    1.32318200    1.52695300
 C                  6.09035600    0.04373700    1.40173100
 C                  5.33083200   -1.02302300    0.93348800
 C                  3.99381200   -0.80549800    0.58863200
 H                  3.77133400    2.56592500    1.29541300
 H                  6.14153100    2.14690400    1.89675400
 H                  7.13636000   -0.11200200    1.67459300
 H                  5.77157100   -2.01794700    0.83487600
 N                  2.10674400    0.45879500    0.34382600
 Pd                -1.13929900   -0.33039700   -0.38058400
 C                  0.51265000    1.27566300   -2.79855300
 C                 -0.24978900    2.09415600   -1.74385600
 C                  1.90446300    2.42640400   -1.19232600
 C                  1.99470400    1.48562400   -2.39993100
 H                  0.22052300    0.21457400   -2.78969800
 H                  0.30729100    1.66784300   -3.80662300
 H                  2.51003700    0.54517700   -2.15834300
 H                  2.56593500    1.96410900   -3.20928700
 C                  0.69607800    3.29334300   -1.55288500
 H                  0.38055700    3.97357200   -0.74590300
 H                  0.84453800    3.87830600   -2.47453600
 C                 -0.13391700    1.42831500   -0.36533200
 H                 -0.77170200    1.96186000    0.35772500
 C                  1.34703500    1.64169100    0.02239800
 H                  1.38190200    2.29395500    0.91161000
 H                 -1.28553400    2.33816900   -2.02176700
 H                  2.84108200    2.95550500   -0.97071200
 C                 -2.24729800   -0.77653200    1.41296700
 C                 -2.92104800    0.53273700    1.22856300
 C                 -3.61563500    0.90261300    0.06568000
 C                 -2.66695400    1.48781200    2.23148000
 C                 -4.01368900    2.23070800   -0.10449700
 H                 -3.87689500    0.14595900   -0.67646900
 C                 -3.07966400    2.79842400    2.05264800
 H                 -2.12728700    1.17912600    3.12862300
 C                 -3.74043500    3.17658300    0.87716000
 H                 -4.55286200    2.51663600   -1.00992100
 H                 -2.88427200    3.53851100    2.83192000
 H                 -4.05306800    4.21396600    0.73845100
 O                 -1.78670300   -1.27025400    2.37853100
 Br                -2.95669700   -2.23218400   -0.16862400
52
Molecule ts6
 C                 -1.11764100   -3.38796800   -0.50874800
 C                 -0.10885500   -2.59990800    0.08091400
 C                 -0.22945000   -1.20208800    0.11330300
 C                 -1.42499400   -0.69667800   -0.37634100
 C                 -2.45883700   -1.44714900   -0.96279600
 C                 -2.27785400   -2.83323700   -1.04842700
 H                 -0.97099000   -4.46941900   -0.55007900
 H                  0.78187300   -3.09972000    0.47241800
 H                 -3.03898200   -3.47732400   -1.49426400
 C                 -3.07710000    0.76315000   -0.69343400
 C                 -3.89099300    1.89547700   -0.71477000
 C                 -5.15973900    1.76961000   -1.27267100
 C                 -5.61003500    0.54838600   -1.79820500
 C                 -4.80109200   -0.58279700   -1.76855900
 C                 -3.52399300   -0.49049300   -1.20789800
 H                 -3.54280000    2.84882900   -0.31291400
 H                 -5.81707600    2.64163800   -1.30485200
 H                 -6.60966500    0.48787200   -2.23366600
 H                 -5.15915900   -1.53199200   -2.17390000
 N                 -1.78610300    0.61145700   -0.21437600
 Pd                 1.68550800   -0.48503800    0.07751900
 C                 -1.42062400   -0.88343800    2.89895400
 C                 -0.18496200    0.01297500    2.75794000
 C                 -1.88800500    1.38612000    2.18974300
 C                 -2.58635200    0.05165600    2.49123700
 H                 -1.36103600   -1.78943800    2.28334400
 H                 -1.51669800   -1.20657600    3.94662900
 H                 -3.16710200   -0.32733200    1.63956500
 H                 -3.29784400    0.19073300    3.31853300
 C                 -0.75274500    1.36868100    3.22369000
 H                 -0.04174100    2.20392900    3.12592700
 H                 -1.12572500    1.34122500    4.25906800
 C                  0.12346900    0.40189900    1.30764600
 H                  1.00964400    1.06909600    1.35740000
 C                 -1.08945100    1.27580800    0.86638000
 H                 -0.75300800    2.27100700    0.53746300
 H                  0.70269300   -0.34831300    3.29546700
 H                 -2.55776300    2.25677300    2.21444600
 C                  3.38341800    4.01843200   -0.84184300
 C                  3.16329700    2.52107900   -0.97724700
 H                  4.43813400    4.25183500   -0.63355800
 H                  3.09945400    4.55514100   -1.76189600
 H                  2.78297900    4.44017100   -0.01869900
 C                  1.71046300    2.16712200   -1.25944100
 H                  3.79652700    2.11212800   -1.78180300
 H                  3.49709000    2.00197000   -0.06394700
 C                  1.39171400    0.72007800   -1.52813400
 H                  1.06521300    2.56802900   -0.45800500
 H                  1.38459100    2.70910800   -2.17211200
 H                  0.33680200    0.56218700   -1.78726700
 H                  2.04785000    0.27105200   -2.28585600
 Br                 3.99909400   -0.94746700   -0.43744100
52
Molecule ts7
 C                 -0.82423700    2.98782200   -1.96730500
 C                  0.21575200    2.31900700   -1.31493500
 C                 -0.03449800    1.28851400   -0.38972600
 C                 -1.37293100    0.91715200   -0.21064300
 C                 -2.43788700    1.64632900   -0.79833100
 C                 -2.15632100    2.68432900   -1.68802200
 H                 -0.58370100    3.78297500   -2.67605900
 H                  1.24364300    2.64122100   -1.49622800
 H                 -2.96517400    3.25035400   -2.15522000
 C                 -3.26409200    0.04375300    0.61646300
 C                 -4.21017500   -0.68345700    1.34322900
 C                 -5.55205100   -0.35774000    1.17308600
 C                 -5.95346100    0.66645200    0.30157100
 C                 -5.01069400    1.39633700   -0.41277100
 C                 -3.65601000    1.09028300   -0.25522300
 H                 -3.91487600   -1.47241800    2.03610300
 H                 -6.30799500   -0.90999000    1.73624200
 H                 -7.01564200    0.89498200    0.19220100
 H                 -5.32118100    2.20108500   -1.08320600
 N                 -1.87733900   -0.06945400    0.60908400
 Pd                 1.48314900    0.00089900   -0.09507600
 C                 -0.14638000   -2.50965900   -1.49007400
 C                  0.43459100   -2.73205500   -0.08425000
 C                 -1.77713200   -2.54115600    0.29224100
 C                 -1.66278100   -2.34636400   -1.22563800
 H                  0.30352000   -1.63660700   -1.98436900
 H                  0.06353500   -3.38510000   -2.12257200
 H                 -2.05554700   -1.37233100   -1.55199300
 H                 -2.25178900   -3.11444300   -1.74808600
 C                 -0.67752500   -3.56198100    0.57347400
 H                 -0.51091900   -3.75509400    1.64498000
 H                 -0.84453100   -4.52280800    0.06230400
 C                  0.33415900   -1.44111400    0.72348200
 H                  0.88289000   -1.52061900    1.67479700
 C                 -1.20058900   -1.29172900    1.00150000
 H                 -1.33907700   -1.40720100    2.09091000
 H                  1.44530100   -3.15361400   -0.07589400
 H                 -2.78542200   -2.80714800    0.63157700
 C                  4.39450600    3.03111300    1.27574700
 C                  3.00645400    2.67977400    0.76984300
 H                  4.95845700    3.61254900    0.53175100
 H                  4.34341900    3.62801100    2.20058700
 H                  4.97223800    2.11970300    1.49484700
 C                  2.19667200    1.88556300    1.78911200
 H                  2.45388900    3.59384600    0.49107100
 H                  3.11419000    2.08862900   -0.16020500
 C                  0.77148300    1.54046600    1.37289700
 H                  2.75856800    0.98051000    2.07143500
 H                  2.10274900    2.49146100    2.71223800
 H                  0.28220300    0.84717900    2.06678800
 H                  0.17637000    2.45962000    1.35815800
 Br                 3.52029300   -1.29599300   -0.46304600
52
Molecule ts8
 C                 -1.56036000    4.39107500    0.68992100
 C                 -0.24918100    3.90175800    0.71852800
 C                  0.07716400    2.58761100    0.36497100
 C                 -0.99613400    1.77018900   -0.03859700
 C                 -2.32833000    2.25881500   -0.06821200
 C                 -2.61284900    3.57512900    0.29162400
 H                 -1.75045400    5.42808600    0.97531900
 H                  0.55245800    4.57662100    1.02339100
 H                 -3.63605200    3.95551700    0.25138600
 C                 -2.27830400    0.08775800   -0.79352100
 C                 -2.75345100   -1.10606700   -1.34139800
 C                 -4.11749900   -1.21752500   -1.59538300
 C                 -4.99561600   -0.15483500   -1.33541500
 C                 -4.51843600    1.04898900   -0.82497400
 C                 -3.15523700    1.17241200   -0.55020100
 H                 -2.07079800   -1.92159700   -1.58503300
 H                 -4.50622100   -2.14455000   -2.02319600
 H                 -6.05928900   -0.26844000   -1.55565000
 H                 -5.19745600    1.88721400   -0.65111100
 N                 -0.96996100    0.43495200   -0.45936300
 Pd                 0.63781000   -0.79550000   -0.72093200
 C                 -1.21532200   -1.96815900    3.21743800
 C                 -1.54682500   -1.65136400    1.72277000
 C                  0.44008000   -2.72134000    1.61803800
 C                  0.14067800   -2.71180300    3.13682800
 H                 -1.18332800   -1.06347500    3.84264700
 H                 -2.01331200   -2.60828700    3.62129000
 H                  0.93597400   -2.21944100    3.71569400
 H                  0.05705500   -3.74281600    3.51089500
 C                 -0.96714200   -2.90021300    1.04652700
 H                 -0.98672700   -2.86408200   -0.05041000
 H                 -1.45811500   -3.82332600    1.38826300
 C                 -0.53187900   -0.59621300    1.42895600
 H                 -0.63087100    0.40842900    1.84428500
 C                  0.72635500   -1.26743300    1.27186200
 H                  1.65566900   -0.80279300    1.62180600
 H                 -2.59313800   -1.38374300    1.53448700
 H                  1.21037400   -3.42740400    1.28923200
 C                  1.49365300    2.08322200    0.40678200
 C                  2.59538500    3.12219900    0.26350200
 H                  1.62053000    1.32204800   -0.38883200
 H                  1.65856100    1.52354400    1.34648100
 C                  3.97843600    2.48822900    0.18967700
 H                  2.41277200    3.72489600   -0.64346300
 H                  2.57049300    3.82993600    1.11040700
 C                  5.09837400    3.50427400    0.03850000
 H                  4.14626400    1.88112400    1.09709700
 H                  4.00465500    1.77294000   -0.65058400
 H                  6.08346000    3.01644700   -0.00911300
 H                  4.97684800    4.09768000   -0.88190800
 H                  5.11655100    4.21040800    0.88446400
 Br                 2.51980500   -2.17133800   -1.23967900
43
Molecule ts9
 C                 -0.10470500    3.91240200   -1.00824900
 C                 -1.21398500    3.07896100   -0.82829200
 C                 -1.08936300    1.69131900   -0.69764600
 C                  0.21742800    1.19320000   -0.74359400
 C                  1.34410600    2.01570800   -0.93427400
 C                  1.18573800    3.39223500   -1.07062500
 H                 -0.25933900    4.98921000   -1.10674400
 H                 -2.20731300    3.52845700   -0.78929600
 H                  2.04751700    4.04445300   -1.22621500
 C                  2.02719700   -0.17182800   -0.80135700
 C                  2.87199600   -1.27478400   -0.81983400
 C                  4.23328800   -1.04234300   -1.00944100
 C                  4.72610700    0.25803700   -1.17458700
 C                  3.86921900    1.35756000   -1.16187300
 C                  2.50523300    1.13992600   -0.97404700
 H                  2.48371100   -2.28430900   -0.66954300
 H                  4.92506900   -1.88724800   -1.02237400
 H                  5.79824500    0.41120400   -1.31600100
 H                  4.25907000    2.36841900   -1.29983500
 N                  0.61195500   -0.17061000   -0.65940000
 Pd                 0.00294400   -1.19547800    0.97414300
 O                 -0.52968400   -1.79908900   -2.14463400
 C                 -0.95599900   -2.71743400   -1.38945000
 C                 -1.71430400   -3.85042400   -2.01135500
 H                 -1.63116100   -4.75548800   -1.39817100
 H                 -2.77653200   -3.56354400   -2.06208800
 H                 -1.36019800   -4.02757400   -3.03423300
 O                 -0.80775200   -2.72333600   -0.13869100
 H                  0.03861200   -0.94852800   -1.46990200
 Br                 0.80880000    0.35858300    2.56834800
 C                 -2.25400100    0.76485400   -0.50106600
 C                 -3.62918900    1.39773700   -0.38548300
 H                 -2.05736900    0.16540400    0.41178200
 H                 -2.25785400    0.03104700   -1.32678800
 C                 -4.72422800    0.36147600   -0.16956100
 H                 -3.63796100    2.11798400    0.45108700
 H                 -3.85428800    1.98048000   -1.29615500
 C                 -6.11252600    0.96691000   -0.04571200
 H                 -4.70536200   -0.36107600   -1.00498400
 H                 -4.49065600   -0.22486600    0.73669200
 H                 -6.88026200    0.19420200    0.11036300
 H                 -6.16769100    1.66652100    0.80362100
 H                 -6.38591300    1.52942900   -0.95289100
