6
K2CO3
 C                  0.00000500    0.86220600    0.00012300
 O                 -1.13194500    1.48881100    0.02375300
 O                  1.13193100    1.48884400   -0.02386000
 O                  0.00001500   -0.46017300    0.00044300
 K                 -2.56747600   -0.66613300   -0.00450900
 K                  2.56747400   -0.66613500    0.00432900
6
KHCO3
 C                 -1.04817200    0.03544000    0.00080900
 O                 -2.43263100    0.08191200   -0.00226500
 O                 -0.51283800   -1.10968500    0.00205700
 O                 -0.47244900    1.15174700    0.00187100
 K                  1.91457800   -0.01907100   -0.00082800
 H                 -2.74460100   -0.84207500   -0.00242100
2
KF
 F                  0.00000000    0.00000000   -1.64358700
 K                  0.00000000    0.00000000    0.77854100
3
KOH
 O                  0.00003000    1.58360800    0.00000000
 H                 -0.00080100    2.55139100    0.00000000
 K                  0.00003000   -0.80106600    0.00000000
22
2a
 O                 -2.41071300    1.07307100   -0.05201700
 C                 -2.30400900   -0.17549700   -0.52725100
 C                 -0.87500300   -0.51499000   -0.87591500
 H                 -0.35670200    0.34883100   -1.30653500
 H                 -0.86433300   -1.31339700   -1.62706500
 C                 -3.72843700    1.49585700    0.36804900
 H                 -4.09186300    0.85075200    1.17189300
 H                 -3.60148100    2.51778800    0.72549100
 H                 -4.42069500    1.46923700   -0.47733700
 C                 -0.09258400   -1.01105700    0.33085500
 O                 -3.24494000   -0.94008900   -0.64788400
 O                 -0.61462300   -1.21529400    1.41283200
 C                  1.38673800   -1.26737200    0.09728200
 H                  1.77146200   -1.91351100    0.89391400
 H                  1.54469700   -1.77322100   -0.86143600
 C                  2.17713600    0.02705600    0.11458800
 O                  1.74146100    1.10233200    0.48787200
 O                  3.43068000   -0.16794300   -0.31137100
 C                  4.30607100    0.98627700   -0.29682600
 H                  5.26585400    0.62062700   -0.66128100
 H                  3.91507900    1.76280300   -0.95876300
 H                  4.40357900    1.37182900    0.72097500
22
2a-H
 O                  1.57393700    2.45731200    0.18260000
 C                  1.43334800    1.09090100    0.17927500
 C                  0.14137100    0.69079500    0.62934000
 H                 -0.54149400    1.48631200    0.90690200
 C                  2.83866700    2.97365800   -0.25613600
 H                  3.04665900    2.67916500   -1.28955500
 H                  2.74774700    4.05966400   -0.18942300
 H                  3.65056400    2.62699600    0.39104200
 C                 -0.31152200   -0.63530400    0.73635200
 O                  2.38488800    0.37713200   -0.19368000
 O                  0.32855500   -1.69394300    0.47509000
 C                 -1.77675600   -0.80375800    1.21552100
 H                 -1.91645900   -1.84341600    1.51806800
 H                 -1.98424100   -0.14029300    2.05853400
 C                 -2.72786400   -0.50154000    0.08366700
 O                 -2.97591300   -1.26010500   -0.84036900
 O                 -3.26041900    0.73106300    0.18442100
 C                 -4.12396500    1.15085900   -0.89456400
 H                 -4.44091800    2.16093200   -0.63334500
 H                 -3.57396100    1.15598400   -1.83940200
 H                 -4.98907200    0.48692100   -0.97015400
 K                  2.67121600   -2.17671600   -0.45146800
14
3a
 C                 -1.03266000    2.07068600    0.08671200
 C                 -2.06255300    1.12564300    0.04650500
 C                 -1.73511300   -0.21951600   -0.01320500
 C                 -0.41270900   -0.65388600   -0.02334100
 C                  0.60948100    0.30324900    0.01402400
 C                  0.29804000    1.66610500    0.06315500
 H                 -1.27319400    3.12697300    0.13760200
 H                 -3.10759800    1.41819200    0.05720800
 H                  1.10321900    2.38973600    0.09553300
 N                  2.01345100   -0.09168500    0.00938000
 O                  2.30400200   -1.23946900    0.35482200
 O                  2.84453800    0.75546700   -0.33100300
 F                 -0.18196800   -1.97106700   -0.10743800
 F                 -2.70601100   -1.15946400   -0.06918900
40
4a
 C                 -0.27963200    4.04466100    0.27688800
 C                 -1.68585900    3.90496100    0.31689800
 C                 -2.24758900    2.65194400    0.19287900
 C                 -1.45859400    1.50740400    0.00930500
 C                 -0.04952600    1.69364200   -0.00543200
 C                  0.55889000    2.94791000    0.12102000
 H                  0.14967600    5.03650100    0.38061600
 H                 -2.32834400    4.76949700    0.44987000
 H                  1.63843800    3.05487100    0.10430200
 N                  0.53391200    0.44347400   -0.14404300
 F                 -3.60164500    2.51774200    0.25705400
 O                 -3.07150300   -1.59754800    0.70773700
 C                 -3.01461200   -0.58660700   -0.17255600
 C                 -1.70258200    0.09986600   -0.12965300
 C                 -4.23564000   -2.45030100    0.63522300
 H                 -4.07674300   -3.21632400    1.39421900
 H                 -5.14135500   -1.87852300    0.85223500
 H                 -4.30554400   -2.90304300   -0.35732800
 O                 -3.92917500   -0.27374100   -0.91555000
 C                 -0.46676100   -0.51668000   -0.22408200
 C                 -0.15263300   -1.95143800   -0.36706200
 O                  0.83084800   -2.48451900    0.12303900
 O                 -1.08229800   -2.58302100   -1.08892300
 C                 -0.99908500   -4.02701600   -1.13470700
 H                 -1.84652600   -4.34079800   -1.74335300
 H                 -0.05848000   -4.33707700   -1.59571400
 H                 -1.07891600   -4.43501000   -0.12393000
 C                  1.92844600    0.23653700   -0.29521600
 C                  2.77221400   -0.25606900    0.71541100
 C                  2.52354100    0.52488200   -1.52235600
 C                  4.13352800   -0.45028400    0.50233100
 C                  3.88158100    0.36400600   -1.76419800
 C                  4.68640800   -0.12466800   -0.73700400
 H                  4.75166800   -0.83804200    1.30257300
 H                  4.28496500    0.61311200   -2.74016000
 H                  5.75034600   -0.25785400   -0.90217100
 F                  1.72942000    0.97484000   -2.52100300
 N                  2.23667600   -0.60219300    2.03580000
 O                  1.23685300   -0.00692700    2.44046500
 O                  2.83579400   -1.46249600    2.68397400
34
I-1
 C                 -1.27753500    3.17967900    0.93680500
 C                 -1.67040900    2.05465000    1.65706000
 C                 -1.03489200    0.84687300    1.40084600
 C                 -0.03140800    0.66542800    0.44665400
 C                  0.32865500    1.83704700   -0.24855600
 C                 -0.26300000    3.07648900   -0.01336700
 H                 -1.75871500    4.13574000    1.11417600
 H                 -2.44913500    2.09881000    2.41123800
 H                  0.05575300    3.94006600   -0.58440500
 N                  1.34056400    1.80188500   -1.30899400
 O                  1.40981400    0.78917800   -2.01147700
 O                  2.04103900    2.79939700   -1.47473000
 F                 -1.42347700   -0.22858000    2.13855000
 O                  2.46231100   -1.86522200    1.17314900
 C                  2.09401900   -0.68855300    0.66758900
 C                  0.61017000   -0.69881100    0.30402500
 H                  0.12278300   -1.36400600    1.02499400
 C                  3.86356500   -2.01415400    1.50966700
 H                  4.14314000   -1.28982100    2.27839300
 H                  3.95917300   -3.03172000    1.88752400
 H                  4.47831200   -1.87543400    0.61721100
 C                  0.36837600   -1.40803600   -1.05121300
 O                  2.83515400    0.26566000    0.52837700
 O                  1.19329300   -2.15889100   -1.52785400
 C                 -0.99262700   -1.18556300   -1.69622500
 H                 -1.08652600   -0.14523000   -2.01568300
 H                 -1.05491000   -1.82524600   -2.58270200
 C                 -2.13421400   -1.55697800   -0.76974100
 O                 -2.14078400   -2.55356400   -0.06819900
 O                 -3.13666700   -0.67357300   -0.83051800
 C                 -4.29042500   -0.94667500    0.00184200
 H                 -4.97645600   -0.12041500   -0.18307300
 H                 -4.74593500   -1.89690500   -0.28711700
 H                 -3.99507900   -0.97408600    1.05314900
34
I-2
 C                  1.89023300    2.70226300    1.94016300
 C                  1.34441400    3.22366900    0.76719200
 C                  0.57644700    2.38913800   -0.02819200
 C                  0.28666600    1.05009800    0.24992500
 C                  0.83940200    0.59014600    1.45540500
 C                  1.64667400    1.37562400    2.28226800
 H                  2.49801300    3.32748400    2.58581400
 H                  1.51542400    4.25049300    0.46067200
 H                  2.04824600    0.95313800    3.19599100
 N                  0.57901200   -0.76041600    1.96781200
 O                  1.52640900   -1.40720200    2.41125300
 O                 -0.59470800   -1.14389400    2.01504000
 F                  0.07994500    2.90794700   -1.18807600
 O                 -2.42405400    0.76274100   -2.04934000
 C                 -1.95399100    0.62173700   -0.81047300
 C                 -0.47174600    0.27428900   -0.81763400
 H                 -0.06342800    0.61629200   -1.77113500
 C                 -3.84178100    1.02557700   -2.18499200
 H                 -4.10244600    1.95397200   -1.67164800
 H                 -4.01285800    1.11807500   -3.25727600
 H                 -4.41904700    0.19268100   -1.77565300
 C                 -0.32879200   -1.27480500   -0.82370000
 O                 -2.64521900    0.74557700    0.19173000
 O                 -1.39504300   -1.94646100   -0.66144400
 C                  0.93024300   -1.84396900   -1.01281400
 H                  0.98932500   -2.92573500   -0.93680100
 C                  2.14417400   -1.14570400   -1.30916600
 O                  2.30889400    0.06501000   -1.51102400
 O                  3.21251700   -2.01150400   -1.36759700
 C                  4.48423100   -1.42514500   -1.67736600
 H                  5.19409000   -2.25477700   -1.68374600
 H                  4.46565900   -0.94186700   -2.65940500
 H                  4.77370300   -0.69188100   -0.91796700
 K                 -3.09719400   -1.70200700    1.31244800
34
I-3
 C                  0.00109700    3.30043300   -1.39932200
 C                 -0.89527000    2.54414900   -2.15939600
 C                 -1.03216500    1.20038100   -1.84724300
 C                 -0.34176200    0.56584900   -0.81771700
 C                  0.54180000    1.36140000   -0.08366800
 C                  0.72803500    2.70968600   -0.36294000
 H                  0.13594000    4.35485400   -1.62137800
 H                 -1.46824000    2.97464300   -2.97420700
 H                  1.43874400    3.26885900    0.23228300
 N                  1.24140000    0.76990500    1.10271600
 O                  2.33812600    1.45787100    1.44708400
 O                  0.25515000    0.68182000    2.08983900
 F                 -1.89829000    0.44031400   -2.58663500
 O                 -2.38162900   -2.36800800   -0.86652700
 C                 -1.99489700   -1.25990500   -0.25191600
 C                 -0.54059100   -0.91028400   -0.56006400
 H                 -0.24299700   -1.46798600   -1.45891400
 C                 -3.73297500   -2.82890200   -0.60270900
 H                 -4.45248300   -2.07214200   -0.92306800
 H                 -3.84083700   -3.73837800   -1.19265500
 H                 -3.85089500   -3.04131900    0.46217100
 C                  0.35021000   -1.46074200    0.55843400
 O                 -2.70923500   -0.60138500    0.49093900
 O                  0.07193600   -2.48280600    1.15541900
 C                  1.62857500   -0.69062900    0.84589100
 H                  2.03200600   -1.01706300    1.80030000
 C                  2.67858100   -0.80848200   -0.24899700
 O                  2.51075800   -0.47920800   -1.40884700
 O                  3.80237800   -1.34409500    0.23193900
 C                  4.88556000   -1.52185500   -0.71422400
 H                  5.69486100   -1.97069300   -0.13900200
 H                  4.57142100   -2.18657200   -1.52263900
 H                  5.19031300   -0.55344400   -1.11790000
 K                 -2.18789900    1.26194600    2.35579800
34
I-4
 C                  2.45143000   -2.94102200    0.20385100
 C                  3.08762300   -2.07200300   -0.68968500
 C                  2.36876900   -1.00310900   -1.20915900
 C                  1.03837500   -0.74003500   -0.87954600
 C                  0.42931600   -1.66725200   -0.01884600
 C                  1.10997200   -2.75272300    0.53480600
 H                  3.00007800   -3.77720600    0.62501900
 H                  4.12263200   -2.21578900   -0.98309200
 H                  0.59077900   -3.43034400    1.20011900
 N                 -0.97671600   -1.50811100    0.28695200
 O                 -1.49250300   -2.29262800    1.15167000
 O                  0.23336300    1.20553200    1.15799600
 F                  2.99301400   -0.18767300   -2.10017100
 O                 -0.00148100    2.79489300   -0.54012000
 C                  0.77909800    1.66165300   -0.15394500
 C                  0.34224100    0.51701900   -1.27132700
 H                  0.69865200    0.91539100   -2.22090600
 C                  0.44857500    4.02586800    0.02615700
 H                  1.46481800    4.26654100   -0.30349500
 H                 -0.24497000    4.79233800   -0.33052900
 H                  0.42193300    3.99857100    1.12358000
 C                 -1.14058700    0.33494800   -1.32040900
 O                  2.04849600    1.80155300   -0.06818200
 O                 -1.89563600    0.96534100   -2.06391300
 C                 -1.70994800   -0.61511000   -0.36087600
 H                 -0.70083000    1.47109000    1.21809200
 C                 -3.19416100   -0.65906800   -0.13879500
 O                 -3.93665200   -1.41073100   -0.73819000
 O                 -3.57240900    0.24959300    0.75854100
 C                 -4.99450200    0.33073200    1.03897500
 H                 -5.09243500    1.12001700    1.78348600
 H                 -5.53775900    0.58920900    0.12707200
 H                 -5.34956200   -0.62275000    1.43677300
 K                  2.59810100    0.63741800    2.17827100
34
I-5
 C                 -1.18254100    3.63365600    0.94240500
 C                 -2.40124700    3.19100400    0.41580300
 C                 -2.43530900    1.89206500   -0.07402900
 C                 -1.36051800    1.01639000   -0.06591200
 C                 -0.13787500    1.49141400    0.46452100
 C                 -0.06013600    2.80739300    0.96652200
 H                 -1.10802900    4.64449800    1.33471300
 H                 -3.28703500    3.81620100    0.38385100
 H                  0.88685500    3.14841500    1.36439000
 N                  0.96591100    0.66004600    0.52158900
 O                  2.18265100    1.18686700    0.91611400
 F                 -3.61725400    1.42568900   -0.59789100
 O                 -3.35263000   -1.84252500   -0.82268500
 C                 -2.61670400   -1.17551700    0.06959400
 C                 -1.49773600   -0.38341900   -0.60998200
 H                 -1.72409200   -0.33910700   -1.68471200
 C                 -4.41794000   -2.66676600   -0.29061900
 H                 -5.13638600   -2.04645000    0.25092900
 H                 -4.88671900   -3.12436000   -1.16151500
 H                 -4.00528300   -3.43210200    0.37113700
 C                 -0.21524500   -1.20475100   -0.51713300
 O                 -2.79330600   -1.20812400    1.27224900
 O                 -0.21046400   -2.41780200   -0.62814300
 C                  1.09402200   -0.42033000   -0.38018500
 C                  2.24742400   -1.31679500    0.13815800
 O                  3.27850700   -1.48932700   -0.49330200
 O                  1.95955300   -1.86901100    1.30152600
 C                  2.98552600   -2.69986600    1.89937000
 H                  2.55631000   -3.05119300    2.83710100
 H                  3.21584000   -3.54057900    1.24095400
 H                  3.88217700   -2.10340700    2.08442400
 O                  1.44442000    0.06823300   -1.70518300
 H                  1.69956500   -0.69117400   -2.26654400
 K                  3.87476500    1.30812600   -1.02634300
34
I-6
 C                 -1.27459500    3.59896000    0.99006400
 C                 -2.43290000    3.16258400    0.34249200
 C                 -2.42746800    1.86762300   -0.15155000
 C                 -1.35906900    0.98476700   -0.04517100
 C                 -0.20972200    1.44913100    0.62564500
 C                 -0.17033100    2.75762900    1.13129000
 H                 -1.23142500    4.60816600    1.38958000
 H                 -3.30651400    3.79429500    0.22186800
 H                  0.72257600    3.10895300    1.63225000
 N                  0.85173900    0.53955900    0.81399900
 O                  2.07831200    1.23452000    1.10753500
 F                 -3.55201800    1.41230200   -0.79133800
 O                 -3.26262000   -1.94014400   -0.79400700
 C                 -2.52467700   -1.24202300    0.07356900
 C                 -1.46536800   -0.40050700   -0.63729600
 H                 -1.74853700   -0.32802800   -1.69312000
 C                 -4.25575700   -2.82764900   -0.22674200
 H                 -4.98071000   -2.25660100    0.35848100
 H                 -4.73989100   -3.29857900   -1.08213900
 H                 -3.77159900   -3.57885000    0.40222300
 C                 -0.14555200   -1.19161200   -0.60647900
 O                 -2.66173500   -1.28669400    1.28268900
 O                 -0.11361300   -2.37239000   -0.90750700
 C                  1.12250700   -0.35586900   -0.38531200
 C                  2.30258300   -1.26254300    0.09811000
 O                  3.39888800   -1.26564900   -0.44064400
 O                  1.99569700   -2.00121300    1.16080300
 C                  3.03450700   -2.86559500    1.68081600
 H                  2.58582000   -3.37049100    2.53620200
 H                  3.33422700   -3.59110600    0.92054800
 H                  3.89593900   -2.27045200    1.99434000
 O                  1.35537400    0.27783900   -1.52833000
 K                  3.65704300    1.39444400   -1.24558000
 H                  2.27490500    0.98109400    2.02890500
31
I-7
 C                  0.99086500    3.72892200    0.23802400
 C                  2.13405400    2.87065200    0.46672200
 C                  2.02058900    1.54109000    0.26659200
 C                  0.80624300    0.89859300   -0.16852100
 C                 -0.37699600    1.79305500   -0.36633500
 C                 -0.20024200    3.22392300   -0.16000200
 H                  1.11289700    4.79503400    0.40065500
 H                  3.07889700    3.29086000    0.79534500
 H                 -1.06785600    3.85377500   -0.32537100
 N                 -1.54430000    1.37346400   -0.73697700
 O                 -2.51466200   -0.26451300   -2.07566400
 F                  3.09311300    0.73199200    0.48027000
 O                  1.95636900   -2.02606300    0.73426600
 C                  1.85054800   -1.40618100   -0.43896000
 C                  0.70042200   -0.43581800   -0.44362000
 C                  3.01320400   -3.01373200    0.85088000
 H                  3.98486600   -2.53584000    0.70494600
 H                  2.92503700   -3.40520900    1.86382100
 H                  2.86425500   -3.80722500    0.11509200
 C                 -0.57519000   -0.99533000   -0.88464400
 O                  2.54536900   -1.61580100   -1.41397000
 O                 -0.70742900   -2.17681300   -1.18224000
 C                 -1.79193500   -0.04374600   -0.90249800
 C                 -2.68216000   -0.43310400    0.32113600
 O                 -3.86228700   -0.67859300    0.17820600
 O                 -2.00221100   -0.43511400    1.45171300
 C                 -2.73929200   -0.74022800    2.67015700
 H                 -1.99832100   -0.68525000    3.46616000
 H                 -3.52553900    0.00304300    2.81749300
 H                 -3.16217600   -1.74437000    2.60038900
 H                 -3.46183500   -0.32038900   -1.83418700
31
I-8
 C                  0.03616800    3.25159500   -0.19993700
 C                  1.27975900    3.09663400    0.41688400
 C                  1.84747000    1.83173500    0.41550800
 C                  1.24860000    0.71159900   -0.16195600
 C                 -0.01614100    0.89159400   -0.76907500
 C                 -0.60719300    2.16356200   -0.79022600
 H                 -0.43054700    4.23178300   -0.22750400
 H                  1.80223700    3.92695200    0.88019200
 H                 -1.55690200    2.30268300   -1.29772500
 N                 -0.58540000   -0.21230900   -1.42014900
 O                 -2.31149600   -1.59710600   -1.96583200
 F                  3.06888500    1.67190400    1.00624000
 O                  0.22231600   -1.56043400    1.16953800
 C                  1.30479900   -1.84417500    0.43676300
 C                  1.89616900   -0.62340200   -0.13612100
 C                 -0.51790000   -2.68043800    1.69806400
 H                  0.11321200   -3.27595200    2.36235800
 H                 -1.34536100   -2.23779400    2.25141100
 H                 -0.89399700   -3.30136100    0.88045400
 C                  3.10657400   -0.77231700   -0.67685200
 O                  1.75645800   -2.97203200    0.27246100
 O                  4.16716700   -0.88178300   -1.13929800
 C                 -1.78797200   -0.58773400   -1.25192400
 C                 -2.83142000   -0.00740000   -0.30584500
 O                 -3.94827200    0.29723600   -0.67482900
 O                 -2.35246500    0.11157400    0.92394500
 C                 -3.22563900    0.72367300    1.90633300
 H                 -2.65100700    0.72576900    2.83167300
 H                 -3.46721800    1.74368800    1.59814200
 H                 -4.13712800    0.13205500    2.01730400
 H                 -1.62474700   -1.91800200   -2.58900200
31
I-9
 C                 -2.60923000   -2.74626900    0.76022800
 C                 -3.48977700   -1.71782700    0.41903700
 C                 -2.95323100   -0.49749900    0.03699900
 C                 -1.58212700   -0.24233500   -0.02540100
 C                 -0.72151200   -1.31601300    0.27765200
 C                 -1.22852300   -2.55041600    0.68632300
 H                 -3.00270000   -3.70977600    1.06906000
 H                 -4.56647900   -1.84823800    0.45388000
 H                 -0.53913100   -3.35425400    0.92553600
 N                  0.68480600   -1.13238900    0.20246200
 O                  0.83649400   -0.61869600   -2.03022600
 F                 -3.80984500    0.51565500   -0.27575500
 O                 -0.17082400    1.37412500    1.81035100
 C                 -0.23400200    1.91767400    0.58619300
 C                 -1.04941800    1.10815000   -0.32941700
 C                  0.66411400    2.05763800    2.77178000
 H                  0.58910500    1.46549300    3.68388500
 H                  1.69797900    2.08650900    2.41817700
 H                  0.29558600    3.07201500    2.94258700
 C                 -1.22133500    1.61658200   -1.55041400
 O                  0.31833200    2.96487600    0.26749900
 O                 -1.39521600    2.05173500   -2.61233900
 C                  1.34997200   -0.80581800   -0.93389200
 C                  2.87870000   -0.66113900   -0.76852000
 O                  3.61135200   -0.42817100   -1.70458600
 O                  3.26901000   -0.81787600    0.49873100
 C                  4.69106200   -0.70254100    0.76587900
 H                  4.79215300   -0.85496400    1.83970500
 H                  5.23410500   -1.47122200    0.21148500
 H                  5.03965700    0.29252200    0.48068100
 H                  1.23333700   -1.36131800    1.02545100
31
I-10
 C                  3.46150400   -1.81360900   -0.87761800
 C                  3.67609900   -0.43158800   -0.79093100
 C                  2.63582100    0.36935100   -0.33452700
 C                  1.41216100   -0.16536500    0.02833400
 C                  1.22552900   -1.55740400   -0.06572900
 C                  2.24368200   -2.39824900   -0.51247000
 H                  4.26717700   -2.44801300   -1.23515500
 H                  4.62396900    0.01691000   -1.06872300
 H                  2.09199300   -3.47086400   -0.57724900
 N                 -0.06503300   -1.90604600    0.34227500
 O                 -0.71115500   -0.49874000    2.21462300
 F                  2.81303200    1.71777000   -0.25156400
 O                 -0.75321000    1.22442300   -1.50599200
 C                 -0.36720500    1.65778700   -0.30441200
 C                  0.14745100    0.48810600    0.51889700
 C                 -1.30291200    2.21601600   -2.41161100
 H                 -1.56085700    1.66266500   -3.31377900
 H                 -2.19214900    2.66897100   -1.96741500
 H                 -0.55155300    2.97891800   -2.62698000
 C                  0.05306500    0.61989400    2.04549600
 O                 -0.41785400    2.80501300    0.08424800
 O                  0.47361300    1.34932500    2.89698600
 C                 -0.78555600   -0.76950600    0.73785500
 C                 -2.24048300   -0.65686000    0.30118000
 O                 -2.95517600    0.24674100    0.68391300
 O                 -2.58135400   -1.61910600   -0.54592200
 C                 -3.93973800   -1.57862800   -1.06171700
 H                 -4.01423300   -2.43766800   -1.72698900
 H                 -4.64990700   -1.66154400   -0.23629100
 H                 -4.09494900   -0.64652400   -1.60908400
 H                 -0.53696600   -2.72135900   -0.02951000
28
I-11
 C                  3.61560800   -1.84804000   -0.15860500
 C                  3.77330900   -0.44433800   -0.03844400
 C                  2.65539900    0.35298700    0.05490600
 C                  1.36129600   -0.18766700    0.04333100
 C                  1.24493800   -1.60425300   -0.08893100
 C                  2.36382000   -2.44657200   -0.18868700
 H                  4.50603500   -2.46530400   -0.23217800
 H                  4.76068100    0.00582000   -0.02204100
 H                  2.24830000   -3.52132300   -0.28675400
 N                 -0.09385800   -1.89934500   -0.09729500
 F                  2.79303400    1.70778100    0.15985900
 O                 -0.79463300    2.31743500   -0.84126100
 C                 -0.34344800    1.77120800    0.29361000
 C                  0.03534400    0.34346600    0.11167300
 C                 -1.23209900    3.69464100   -0.76201100
 H                 -1.56645600    3.94687700   -1.76837000
 H                 -2.05627500    3.78407800   -0.04979400
 H                 -0.40192000    4.33813800   -0.46046200
 O                 -0.22669800    2.37497400    1.34588200
 C                 -0.82883600   -0.73664800    0.02427000
 C                 -2.29305600   -0.72090200    0.09949900
 O                 -2.95201300    0.28624200    0.30837500
 O                 -2.81245700   -1.94707800   -0.07926900
 C                 -4.25327400   -2.05558900   -0.00432500
 H                 -4.46781800   -3.11308200   -0.15740300
 H                 -4.60361400   -1.73031300    0.97825400
 H                 -4.71616600   -1.45218100   -0.78902200
 H                 -0.49066900   -2.82966300   -0.15743300
28
I-12
 C                 -3.76186000    1.69933700   -0.04934200
 C                 -4.01380700    0.30112000   -0.03265600
 C                 -2.95399300   -0.57809400   -0.04616600
 C                 -1.62038300   -0.14047500   -0.09739500
 C                 -1.39113900    1.28412300   -0.08870900
 C                 -2.46926600    2.19803300   -0.07281700
 H                 -4.60826900    2.38064300   -0.03603800
 H                 -5.02939900   -0.08212200   -0.00437300
 H                 -2.27820600    3.26848600   -0.07236900
 N                 -0.05448600    1.56271400   -0.08802800
 F                 -3.21556800   -1.92560500    0.00012000
 O                  0.84545100   -2.49161200    0.93195700
 C                 -0.01446700   -2.17664000   -0.06095900
 C                 -0.32760700   -0.74059000   -0.08863300
 C                  1.35042300   -3.84042900    0.93806800
 H                  2.05641200   -3.88167100    1.76868300
 H                  0.53891600   -4.55633200    1.09502400
 H                  1.86024500   -4.05921000   -0.00464600
 O                 -0.47457900   -3.01627800   -0.82445000
 C                  0.57387900    0.35011900   -0.08581100
 C                  2.04198400    0.32942200   -0.17462900
 O                  2.76180200    1.29283700    0.10255400
 O                  2.53371100   -0.83135000   -0.62234100
 C                  3.97054100   -0.96386700   -0.66658700
 H                  4.15198900   -1.97676100   -1.02638000
 H                  4.39928900   -0.23105500   -1.35496300
 H                  4.39323200   -0.83197600    0.33287500
 K                  1.58949400    3.70528000    0.33522900
36
TS1
 C                  1.66945200   -2.22462700   -2.55024800
 C                  1.97769400   -0.85207400   -2.78629000
 C                  1.97534600    0.01759500   -1.74423000
 C                  1.54148700   -0.32015800   -0.40989200
 C                  1.45082800   -1.74288500   -0.18137300
 C                  1.43889900   -2.65615700   -1.26751000
 H                  1.65302600   -2.92179900   -3.38073600
 H                  2.23907300   -0.49530800   -3.77812200
 H                  1.25032300   -3.70072200   -1.05136100
 N                  1.26235000   -2.23122800    1.11999700
 O                  1.05439800   -1.41319600    2.05589100
 O                  1.28935400   -3.46345900    1.33068800
 F                  2.20260400    0.43111000    0.55608100
 F                  2.31090200    1.32554800   -1.92746700
 O                 -0.25694500    2.65630400   -1.41849000
 C                 -0.02225400    2.05465800   -0.23422600
 C                 -0.32107700    0.61304300   -0.28223700
 H                 -0.66071400    0.26883600   -1.25489800
 C                  0.11629300    4.04601700   -1.52109400
 H                  1.18441700    4.16824400   -1.32122800
 H                 -0.11354400    4.33053600   -2.54841000
 H                 -0.46502100    4.65123300   -0.82034300
 C                 -1.12205800    0.06560500    0.81784500
 O                  0.40251400    2.66875300    0.74387400
 O                 -1.25948600    0.58518400    1.93323900
 C                 -1.85687400   -1.24270500    0.49687000
 H                 -1.19113500   -1.92688000   -0.03357900
 H                 -2.19186800   -1.69016500    1.43414600
 C                 -3.04082200   -0.97954800   -0.41271700
 O                 -3.04289400   -1.15520200   -1.61906400
 O                 -4.08938200   -0.50018200    0.27259200
 C                 -5.26799900   -0.16632700   -0.49717900
 H                 -5.99012900    0.20275400    0.23111800
 H                 -5.03211400    0.60943000   -1.23004200
 H                 -5.65367600   -1.05552700   -1.00222500
 K                  1.13154800    1.19304200    2.96326400
34
TS2
 C                  0.81747200    3.24123000    1.59642400
 C                 -0.14866900    3.49459600    0.61993600
 C                 -0.58961700    2.42516600   -0.14134600
 C                 -0.14328700    1.11328700    0.00979900
 C                  0.82080800    0.90683300    0.99943100
 C                  1.30854000    1.94877400    1.78287700
 H                  1.19201200    4.05590000    2.20880700
 H                 -0.54499100    4.48894900    0.44223200
 H                  2.06836100    1.73374400    2.52409800
 N                  1.32952500   -0.47228100    1.31100300
 O                  2.54363400   -0.48969500    1.76314300
 O                  0.40369000   -1.11466400    2.02809700
 F                 -1.52142400    2.66014100   -1.11614000
 O                 -2.75320600   -0.16500200   -2.04886400
 C                 -2.19574500   -0.08423500   -0.84810500
 C                 -0.67693300    0.04021400   -0.92540200
 H                 -0.39113200    0.30837400   -1.94963700
 C                 -4.19356400   -0.34048900   -2.09259000
 H                 -4.68556800    0.51552100   -1.62533300
 H                 -4.43956300   -0.39566200   -3.15246700
 H                 -4.47123800   -1.26523500   -1.58180600
 C                 -0.06417700   -1.32801700   -0.63037100
 O                 -2.81728500   -0.13734100    0.20432300
 O                 -0.76949800   -2.33321100   -0.53688200
 C                  1.35980000   -1.34173500   -0.27679300
 H                  1.69131100   -2.31180000    0.07858300
 C                  2.34873900   -0.65817500   -1.14999000
 O                  2.16249400    0.38219300   -1.76627100
 O                  3.51168300   -1.32901700   -1.16223000
 C                  4.58547500   -0.73149100   -1.92194300
 H                  5.42952900   -1.41218000   -1.80943600
 H                  4.30245900   -0.64296700   -2.97406800
 H                  4.83109400    0.25348800   -1.51635000
 K                 -2.01164500   -1.92554100    2.11797500
34
TS3
 C                  2.17406400   -3.11176800   -0.08743900
 C                  2.77608600   -2.38727200   -1.11837300
 C                  2.19979100   -1.18129200   -1.49412500
 C                  1.05745100   -0.65541600   -0.89768200
 C                  0.48621500   -1.41706200    0.12673500
 C                  1.01983600   -2.63223500    0.53983400
 H                  2.60387300   -4.05812700    0.22602800
 H                  3.66926100   -2.74120700   -1.62288300
 H                  0.52914200   -3.18191600    1.33297500
 N                 -0.70878100   -0.88016400    0.83204900
 O                 -1.35153600   -1.76261300    1.53567700
 O                 -0.18352600    0.28929300    1.68154200
 F                  2.78809200   -0.46527500   -2.49579900
 O                  0.38619900    2.93024500   -0.57663800
 C                  1.10281700    1.81650100   -0.49688300
 C                  0.47272800    0.67177100   -1.30037500
 H                  0.70289100    0.88556600   -2.34978600
 C                  0.89627000    4.09276600    0.12707300
 H                  1.88834100    4.35228500   -0.24868600
 H                  0.18187000    4.88707500   -0.08631100
 H                  0.93527800    3.88841000    1.19978100
 C                 -1.06219300    0.64601900   -1.19124100
 O                  2.16552900    1.72856100    0.10158000
 O                 -1.75761200    1.15421300   -2.07462500
 C                 -1.61800400    0.04921800    0.00813500
 H                 -1.16074600    0.82247500    1.04776500
 C                 -3.00817400   -0.49978300   -0.13423600
 O                 -3.29988000   -1.52402000   -0.72518800
 O                 -3.91512700    0.31238700    0.43279700
 C                 -5.29994500   -0.07238900    0.27932800
 H                 -5.87315000    0.71017400    0.77698100
 H                 -5.56373600   -0.12528400   -0.78033000
 H                 -5.47840200   -1.03933800    0.75698900
 K                  2.31052500    0.47419100    2.48524500
34
TS4
 C                  1.38179800    3.55400300   -1.07823500
 C                  2.54954900    3.03395700   -0.51454100
 C                  2.49756300    1.74956600    0.00494800
 C                  1.36190500    0.94739200   -0.00220700
 C                  0.20893000    1.50645800   -0.57521700
 C                  0.20963000    2.79928500   -1.10875500
 H                  1.38633000    4.55715200   -1.49342200
 H                  3.47438000    3.59995400   -0.47525500
 H                 -0.70561400    3.19009100   -1.53347200
 N                 -1.00226000    0.76110700   -0.59544500
 O                 -2.10815600    1.36259700   -1.04292100
 F                  3.63138300    1.22488700    0.56107900
 O                  3.16097400   -1.99534500    0.85516100
 C                  2.47450800   -1.30731200   -0.05807300
 C                  1.39313100   -0.43799200    0.59084900
 H                  1.59849400   -0.37501000    1.66455600
 C                  4.18076400   -2.89256900    0.35192600
 H                  4.93840500   -2.32782400   -0.19689500
 H                  4.61473500   -3.35608700    1.23754900
 H                  3.72900200   -3.64763600   -0.29587100
 C                  0.06617700   -1.18469300    0.45737200
 O                  2.66017700   -1.37435400   -1.25864000
 O                 -0.01850900   -2.38609200    0.68339800
 C                 -1.10110000   -0.42252200   -0.01616500
 C                 -2.39117500   -1.16819700   -0.30393500
 O                 -3.39550700   -1.13659000    0.38266000
 O                 -2.25470700   -1.86395000   -1.42557300
 C                 -3.41008500   -2.62654100   -1.86401600
 H                 -3.09264600   -3.11587600   -2.78410500
 H                 -3.67680500   -3.36479400   -1.10452100
 H                 -4.24819200   -1.95166600   -2.05242200
 O                 -1.23201800    0.02688900    2.04031200
 H                 -1.54628500   -0.78595700    2.47521400
 K                 -3.32452800    1.51871900    1.39464000
31
TS5
 C                 -0.33952200    3.65993100   -0.63629600
 C                  0.72031700    3.34432300    0.24790300
 C                  1.04918700    2.02811200    0.46339800
 C                  0.37149700    0.93796900   -0.12282100
 C                 -0.77571500    1.28351400   -0.94785700
 C                 -1.05316800    2.65518600   -1.24073700
 H                 -0.58773600    4.70052800   -0.81813700
 H                  1.27938100    4.12294800    0.75683500
 H                 -1.89073400    2.86669900   -1.89694600
 N                 -1.52472200    0.35707800   -1.55493400
 O                 -2.08499300   -1.82203200   -1.85467100
 F                  2.04483800    1.75933700    1.35183300
 O                  2.69538300   -1.85339300    0.31107100
 C                  2.34827300   -0.63788000   -0.12919000
 C                  0.87226700   -0.40297200   -0.03225000
 C                  4.09365100   -2.20335800    0.19150700
 H                  4.70282100   -1.53516300    0.80534800
 H                  4.16308500   -3.22787500    0.55680600
 H                  4.40812900   -2.14586100   -0.85369500
 C                  0.04401400   -1.49887500   -0.23168500
 O                  3.13632600    0.18034900   -0.57179800
 O                 -0.03300000   -2.68170200   -0.08576300
 C                 -1.65235700   -0.85396800   -1.00288500
 C                 -2.35213200   -0.96795800    0.37374700
 O                 -3.05295700   -1.93862000    0.59003000
 O                 -2.12591900    0.03891500    1.18868900
 C                 -2.78754200   -0.00624900    2.48535600
 H                 -2.45163400    0.89279200    2.99949800
 H                 -3.87003700    0.00557700    2.34425600
 H                 -2.47523500   -0.90437600    3.02190600
 H                 -2.51989000   -2.52362900   -1.32744200
31
TS6
 C                  2.63326900   -2.89483500   -0.42391700
 C                  3.29018400   -1.67447900   -0.18212300
 C                  2.53952300   -0.55773600    0.11603300
 C                  1.13260700   -0.55540300    0.20185200
 C                  0.52205900   -1.81840700   -0.04379400
 C                  1.25239300   -2.97619600   -0.34757900
 H                  3.21797700   -3.77782500   -0.66122900
 H                  4.37271000   -1.60134900   -0.20498900
 H                  0.72803900   -3.90991200   -0.52345400
 N                 -0.86931800   -1.79160200   -0.10546400
 O                 -1.15055800   -0.52689600    1.81402600
 F                  3.19804100    0.60201600    0.39048700
 O                  1.28279400    1.72305400   -1.35058300
 C                  0.71870800    1.92880900   -0.13823700
 C                  0.35737900    0.64912500    0.49653000
 C                  1.68137000    2.90210400   -2.07613700
 H                  2.12735900    2.53346700   -3.00052600
 H                  0.81269700    3.52858900   -2.29658800
 H                  2.41530300    3.47355400   -1.50103800
 C                 -0.40280600    0.68695500    1.74510100
 O                  0.47720800    3.04498900    0.29993500
 O                 -0.49396100    1.49989500    2.62534700
 C                 -1.50218600   -0.80615900    0.52817700
 C                 -2.80511600   -0.27139800    0.04103400
 O                 -3.48653000    0.50274000    0.68460900
 O                 -3.08601300   -0.74667100   -1.17470200
 C                 -4.33483200   -0.30963300   -1.77155700
 H                 -4.37572500   -0.80956600   -2.73833900
 H                 -5.17370200   -0.61310300   -1.14130100
 H                 -4.32222800    0.77546000   -1.89574400
 H                 -1.33842100   -2.26963100   -0.87430400
31
TS7
 C                  3.39710600   -2.03366400   -0.83777200
 C                  3.73774400   -0.76270300   -0.36525800
 C                  2.72554100    0.09502500    0.06378300
 C                  1.39983200   -0.28883900    0.02867500
 C                  1.09820900   -1.57010900   -0.45661600
 C                  2.06282400   -2.46432900   -0.89236000
 H                  4.18555500   -2.70123100   -1.17076400
 H                  4.77064000   -0.43277500   -0.32453500
 H                  1.79664100   -3.44903300   -1.26171200
 N                 -0.30643600   -1.73272300   -0.42538700
 O                 -0.93092800   -0.69989900    2.08454200
 F                  3.05006900    1.33302700    0.52086500
 O                 -0.32086600    1.57021500   -1.54211100
 C                 -0.11197400    1.75550000   -0.23570000
 C                  0.11575900    0.40532300    0.44259400
 C                 -0.57274700    2.75741700   -2.33492400
 H                 -0.72500400    2.39364900   -3.35058100
 H                 -1.46799700    3.26453700   -1.96785200
 H                  0.28986900    3.42612000   -2.28952700
 C                 -0.11573500    0.31679100    1.97227700
 O                 -0.07953300    2.82717300    0.32612000
 O                  0.37966400    0.99003100    2.85607300
 C                 -0.90968600   -0.68664400    0.13046500
 C                 -2.37843500   -0.42800300   -0.01317700
 O                 -2.85529500    0.68232000    0.10517200
 O                 -3.03699200   -1.54889200   -0.27961500
 C                 -4.47837300   -1.43900000   -0.43732900
 H                 -4.81693500   -2.45422500   -0.63837800
 H                 -4.92043300   -1.05616600    0.48493300
 H                 -4.70647300   -0.77877300   -1.27685500
 H                 -0.78022500   -2.58845600   -0.70419700
42
TS8
 C                  2.38716300   -3.56900100    0.44337700
 C                  3.55338200   -2.80493000    0.21863100
 C                  3.43977700   -1.44333000    0.02638400
 C                  2.19550600   -0.80105300    0.02280100
 C                  1.03544900   -1.59833300    0.26728500
 C                  1.12692900   -2.98429000    0.47722800
 H                  2.48618000   -4.63825200    0.60680000
 H                  4.53477100   -3.26877100    0.20972600
 H                  0.24353700   -3.58022500    0.66906800
 N                 -0.09367500   -0.77559700    0.31225000
 F                  4.57607900   -0.70437000   -0.14567900
 O                  2.13810000    2.76152200    0.57186500
 C                  2.54248400    1.78155600   -0.26055000
 C                  1.73930000    0.55881300   -0.08134800
 C                  2.70998700    4.06945500    0.35704300
 H                  2.24214600    4.71345400    1.10192100
 H                  3.79270600    4.04140900    0.50310200
 H                  2.47638700    4.41987800   -0.65200200
 O                  3.44995200    1.91179500   -1.06637500
 C                  0.36269200    0.51217500    0.09772200
 C                 -0.53858200    1.67531200    0.27206300
 O                 -1.27320400    1.78897800    1.25035400
 O                 -0.42581300    2.57794100   -0.69352400
 C                 -1.14891100    3.81966300   -0.51561500
 H                 -0.90597200    4.41762900   -1.39330100
 H                 -2.22242700    3.62421700   -0.46721400
 H                 -0.81187300    4.31754000    0.39680600
 K                 -0.94033800   -0.29258400    3.10526400
 C                 -2.43548700    0.51214000   -2.76558200
 C                 -1.46229900   -0.49467000   -3.02858500
 C                 -1.12083800   -1.37125700   -2.04985500
 C                 -1.59166000   -1.29685100   -0.68279800
 C                 -2.69348900   -0.37464500   -0.51823100
 C                 -3.04693500    0.54786400   -1.53933700
 H                 -2.69521200    1.22683400   -3.53855600
 H                 -1.00235500   -0.59222600   -4.00771700
 H                 -3.81381000    1.27876700   -1.31504500
 N                 -3.39535500   -0.32759900    0.69640300
 O                 -2.99532900   -1.02114500    1.67096500
 O                 -4.40510500    0.39798700    0.79699400
 F                 -1.71712200   -2.53457300   -0.09213700
 F                 -0.22229900   -2.36629400   -2.30220700
