131
ace-B(C6F5)2_start
 Si                -0.37145900   -0.23107900   -1.47806200
 C                 -1.53107200   -1.70814900   -1.72035400
 C                 -2.41420400   -2.26375600   -0.74344200
 C                 -2.79180800   -1.69606200    0.52338600
 C                 -3.47526100   -2.51232500    1.43460800
 C                 -3.96644200   -3.80249600    1.12798300
 C                 -3.76196600   -4.28372000   -0.14216600
 C                 -2.97471500   -3.52662400   -1.04192000
 C                 -2.82089800   -4.19503300   -2.27193500
 C                 -2.03493800   -3.61229900   -3.23967000
 C                 -1.38085600   -2.40221500   -2.92602000
 C                 -4.22217500   -5.55018500   -0.82214500
 C                 -3.58196900   -5.49873200   -2.24024900
 H                 -3.72032100   -2.10353700    2.41196800
 H                 -4.51869900   -4.36430200    1.87650800
 H                 -1.86580900   -4.08352500   -4.20461800
 H                 -0.68584600   -2.01592000   -3.66640000
 H                 -5.31712000   -5.58030600   -0.87526400
 H                 -3.91171700   -6.44045800   -0.26525700
 H                 -4.34295700   -5.52756200   -3.02893100
 H                 -2.91706300   -6.35162300   -2.41687100
 B                 -3.02965100   -0.20852300    0.84782200
 C                 -2.88420000    0.30198900    2.32768500
 C                 -3.83566800    1.10221100    2.96807000
 C                 -3.70833100    1.52320900    4.28491100
 C                 -2.58633800    1.14413800    5.01675000
 C                 -1.61610400    0.34396800    4.42503800
 C                 -1.78300800   -0.06016900    3.10743200
 F                 -4.95650600    1.46861400    2.32543600
 F                 -4.65114900    2.27550400    4.85890000
 F                 -2.44893000    1.54075000    6.27843500
 F                 -0.53707300   -0.02263500    5.12051600
 F                 -0.80994000   -0.80922500    2.58285300
 C                 -3.72018500    0.72554800   -0.21274200
 C                 -3.57051900    2.11861700   -0.19925400
 C                 -4.29396700    2.97141600   -1.01767600
 C                 -5.21190000    2.43662100   -1.91332300
 C                 -5.39583200    1.06324100   -1.97145600
 C                 -4.65949500    0.23753000   -1.13022300
 F                 -2.70969600    2.69129800    0.64630100
 F                 -4.13171000    4.29580800   -0.95020300
 F                 -5.90365700    3.24034900   -2.72082600
 F                 -6.27562900    0.54716500   -2.83656100
 F                 -4.94736800   -1.06810500   -1.20751800
 C                 -1.13158000    1.31079600   -2.25410300
 C                 -0.81282500    2.68410800   -1.99066100
 C                  0.11682100    3.22488600   -1.02744300
 C                  0.07912300    4.60757700   -0.79245700
 C                 -0.69361700    5.53075300   -1.53053100
 C                 -1.49506500    5.04120000   -2.52812900
 C                 -1.55632700    3.64114800   -2.72873000
 C                 -2.48716900    3.32708400   -3.74150200
 C                 -2.75444500    2.00503100   -4.00481800
 C                 -2.09023500    1.03042000   -3.23245600
 C                 -2.43598000    5.73657900   -3.47936900
 C                 -3.05278500    4.59458800   -4.33387400
 H                  0.72757500    5.02103000   -0.02505900
 H                 -0.63818600    6.59126100   -1.29825300
 H                 -3.47987200    1.70119500   -4.75608000
 H                 -2.36075600   -0.00767600   -3.40989100
 H                 -1.90879800    6.47439000   -4.09512500
 H                 -3.20844900    6.28134200   -2.92442400
 H                 -2.76924400    4.68526900   -5.38973300
 H                 -4.14708100    4.60207200   -4.29996900
 B                  1.41902300    2.67309300   -0.38671000
 C                  1.70262000    3.13077100    1.10258500
 C                  2.83650400    3.85001800    1.48317800
 C                  3.04184000    4.31506400    2.77542100
 C                  2.08201400    4.05961100    3.75021700
 C                  0.93158600    3.35601600    3.41416100
 C                  0.76135700    2.91576000    2.10837700
 F                  3.77544300    4.16092800    0.57166400
 F                  4.13867400    5.01075200    3.08852500
 F                  2.26302700    4.49198900    4.99604900
 F                  0.00559400    3.11109600    4.34596300
 F                 -0.35708400    2.23242700    1.84013800
 C                  2.60662300    2.05233700   -1.20402700
 C                  2.73062200    2.27396800   -2.58535600
 C                  3.89490000    2.01260900   -3.29637600
 C                  4.99783300    1.49012200   -2.63547300
 C                  4.92157000    1.22020300   -1.27559700
 C                  3.74577600    1.49668600   -0.59506700
 F                  1.73657000    2.82116900   -3.28991000
 F                  3.97219600    2.27876800   -4.60447900
 F                  6.12568800    1.25072600   -3.30401000
 F                  5.98829400    0.73858700   -0.63298600
 F                  3.77390200    1.24856300    0.71814800
 C                  1.16747900   -0.61934400   -2.49693500
 C                  2.36352000   -1.25439800   -2.04300300
 C                  2.65440200   -1.74776300   -0.72133500
 C                  3.98115500   -2.10425900   -0.43755900
 C                  5.01138400   -2.18382500   -1.40260300
 C                  4.70574000   -1.85695000   -2.69964700
 C                  3.40929400   -1.36990500   -2.99050900
 C                  3.30671100   -0.98814100   -4.34354100
 C                  2.13236400   -0.41978400   -4.77853000
 C                  1.10145500   -0.22390600   -3.83652100
 C                  5.53195800   -1.88120400   -3.96198500
 C                  4.61356900   -1.25547000   -5.05064200
 H                  4.23497800   -2.40257700    0.57563000
 H                  6.00554100   -2.50642600   -1.10517000
 H                  2.00166000   -0.08024800   -5.80291900
 H                  0.21239300    0.29737900   -4.18171100
 H                  5.80970000   -2.91181800   -4.21493300
 H                  6.46666900   -1.32384400   -3.84274600
 H                  4.47401600   -1.92896100   -5.90418700
 H                  5.03792400   -0.32690300   -5.44936300
 B                  1.73615100   -2.34287200    0.37665200
 C                  2.17573800   -2.09842200    1.87926100
 C                  2.13278700   -0.83126000    2.44669400
 C                  2.55981000   -0.56418700    3.74102400
 C                  3.06190000   -1.60311100    4.51590800
 C                  3.12647000   -2.88992600    3.98708300
 C                  2.68148900   -3.11199700    2.69063000
 F                  1.62429200    0.18576800    1.74311400
 F                  2.49644600    0.67255200    4.24161300
 F                  3.48280800   -1.37017200    5.75792800
 F                  3.61909100   -3.88834500    4.72578400
 F                  2.77482300   -4.36656700    2.21031900
 C                  0.67421400   -3.46970000    0.11753900
 C                 -0.12126100   -3.99357900    1.15388700
 C                 -0.81730500   -5.18909800    1.05599400
 C                 -0.75365400   -5.91697300   -0.12503200
 C                 -0.02262300   -5.42563500   -1.19732800
 C                  0.66689500   -4.22692100   -1.06566100
 F                 -0.21195900   -3.37133000    2.33155900
 F                 -1.51714300   -5.66329400    2.08935200
 F                 -1.39481000   -7.08071500   -0.23018100
 F                  0.02881500   -6.12110700   -2.33757700
 F                  1.39015600   -3.86307000   -2.12667600
 H                 -0.05899900   -0.04569200   -0.03891200
131
ace-B(C6F5)2_dead-end
 Si                -0.04831700   -0.78679400   -0.63354200
 C                 -0.59325300   -0.30673900    1.06992300
 C                  0.05578300    0.68544900    1.88490000
 C                  1.13912500    1.57216400    1.54138100
 C                  1.78190400    2.24315000    2.59459500
 C                  1.32752500    2.26113700    3.93000400
 C                  0.23115500    1.49999100    4.24912200
 C                 -0.34574600    0.69328000    3.24362500
 C                 -1.35209700   -0.13898000    3.79061900
 C                 -1.96543300   -1.06580800    2.98526000
 C                 -1.54112300   -1.14986800    1.64213100
 C                 -0.49112900    1.28706700    5.55533500
 C                 -1.50509000    0.14638800    5.26431600
 H                  2.66335500    2.83846000    2.38319300
 H                  1.86283400    2.84758400    4.67168800
 H                 -2.71527300   -1.75633300    3.36104700
 H                 -1.93772300   -1.95791900    1.03901800
 H                 -1.00317300    2.20783800    5.86004400
 H                  0.20230100    1.02711800    6.36171800
 H                 -2.53135600    0.44002200    5.50911100
 H                 -1.28301200   -0.74973700    5.85414600
 B                  1.63561000    2.29904000    0.25363000
 C                  3.19882000    2.36060400   -0.04455100
 C                  3.96685400    3.46796600    0.30537500
 C                  5.33364000    3.54900000    0.06549000
 C                  5.97279300    2.49634100   -0.58170400
 C                  5.23381800    1.38869400   -0.98394300
 C                  3.87381000    1.34889700   -0.71113500
 F                  3.38413000    4.52301500    0.91053200
 F                  6.03223600    4.62295300    0.44200100
 F                  7.28069400    2.55496700   -0.82639900
 F                  5.83146300    0.38552700   -1.63249800
 F                  3.18204800    0.29542600   -1.16931500
 C                  0.79334500    3.35615500   -0.53626100
 C                  1.23745800    3.91680700   -1.74479000
 C                  0.65061700    5.03219600   -2.32339900
 C                 -0.44054300    5.62988300   -1.70345300
 C                 -0.92042700    5.11333100   -0.50795800
 C                 -0.30271100    4.00319900    0.05273900
 F                  2.28373900    3.39852000   -2.39961400
 F                  1.12043100    5.53857300   -3.46920400
 F                 -1.02250900    6.69369800   -2.25457000
 F                 -1.95733800    5.69588300    0.09718200
 F                 -0.75278600    3.62630500    1.24675200
 C                 -0.32477500    0.54584200   -1.90526200
 C                 -1.44215500    1.45411300   -1.93349900
 C                 -2.57629800    1.55621800   -1.03681300
 C                 -3.39084800    2.69472500   -1.15045500
 C                 -3.30913600    3.64143400   -2.19535800
 C                 -2.35694000    3.44416900   -3.16282600
 C                 -1.42686600    2.38852400   -2.99923700
 C                 -0.48826800    2.38601700   -4.05426000
 C                  0.53272800    1.46438800   -4.04050500
 C                  0.60397500    0.57675300   -2.95118200
 C                 -2.06158500    4.19137800   -4.43952300
 C                 -0.83683000    3.45961600   -5.05462800
 H                 -4.20453300    2.81900700   -0.44090500
 H                 -4.01125900    4.47016200   -2.23201600
 H                  1.28391200    1.42407600   -4.82465900
 H                  1.43016500   -0.12732600   -2.93169600
 H                 -1.84843700    5.24814400   -4.24520400
 H                 -2.92858500    4.16994100   -5.11003100
 H                  0.00403500    4.13736000   -5.23103400
 H                 -1.08492900    3.00817800   -6.02278400
 B                 -3.44102800    0.46300300   -0.35401900
 C                 -3.85530500   -0.83163600   -1.16432100
 C                 -4.21217200   -2.04662300   -0.56667400
 C                 -4.71269600   -3.13262600   -1.26668000
 C                 -4.93714100   -3.01439200   -2.63259200
 C                 -4.64346400   -1.81758700   -3.27079700
 C                 -4.10153700   -0.76534100   -2.54194300
 F                 -4.11335000   -2.20688000    0.76296000
 F                 -4.99823800   -4.27741500   -0.64316000
 F                 -5.41274800   -4.04602300   -3.32584800
 F                 -4.84773200   -1.69896100   -4.58639200
 F                 -3.85245700    0.35139400   -3.24010300
 C                 -4.29781000    0.77549600    0.93959100
 C                 -3.77349100    1.50618100    2.01087400
 C                 -4.46472100    1.73929700    3.19312700
 C                 -5.76162100    1.26118000    3.33087500
 C                 -6.35043600    0.57102200    2.27619500
 C                 -5.62164400    0.34814600    1.11470800
 F                 -2.55219400    2.02348900    1.93108300
 F                 -3.89762800    2.42657000    4.19021800
 F                 -6.44303100    1.48070800    4.45232900
 F                 -7.61026500    0.14250100    2.38494800
 F                 -6.27969300   -0.27946300    0.12781000
 C                 -0.57921500   -2.40115900   -1.35084300
 C                 -0.03089500   -3.60648700   -0.81827500
 C                  1.07191700   -3.68101000    0.07137600
 C                  1.51171900   -4.95011600    0.44310700
 C                  0.91299200   -6.15591000    0.00187400
 C                 -0.11531500   -6.08922800   -0.91293000
 C                 -0.54691300   -4.81560500   -1.32625300
 C                 -1.45645100   -4.88320800   -2.40164200
 C                 -1.84616600   -3.71167900   -3.01290300
 C                 -1.40913500   -2.48133800   -2.46130900
 C                 -0.88643900   -7.14127500   -1.67941500
 C                 -1.73568000   -6.33592900   -2.71353900
 H                  2.37773800   -5.03166900    1.09869600
 H                  1.30944800   -7.10728700    0.34927600
 H                 -2.46720300   -3.71385500   -3.90505500
 H                 -1.72637000   -1.56085900   -2.94144200
 H                 -1.52956000   -7.72397600   -1.00851600
 H                 -0.21759100   -7.85559800   -2.17275800
 H                 -2.80486900   -6.56241100   -2.62835800
 H                 -1.44559500   -6.57620800   -3.74344800
 B                  1.98747600   -2.44814200    0.48555100
 C                  3.39792000   -2.56280900   -0.27126600
 C                  3.47756900   -2.50389100   -1.66226200
 C                  4.65212500   -2.69121700   -2.37622600
 C                  5.82270200   -2.99197800   -1.68961700
 C                  5.78951100   -3.10054200   -0.30494700
 C                  4.59190800   -2.89054500    0.37076600
 F                  2.37418400   -2.23217000   -2.38483300
 F                  4.66790100   -2.58317900   -3.70916000
 F                  6.96323100   -3.18092000   -2.35347700
 F                  6.90366500   -3.41365200    0.36433800
 F                  4.62975000   -3.05733900    1.70638800
 C                  1.97185200   -1.92854200    1.98734900
 C                  2.86803500   -0.95780900    2.44523400
 C                  2.97548500   -0.56969100    3.77104900
 C                  2.13865000   -1.15182700    4.71501100
 C                  1.21798800   -2.10882500    4.31321700
 C                  1.14229700   -2.47433200    2.97311900
 F                  3.70991000   -0.36343800    1.58550900
 F                  3.87239200    0.34622900    4.14951300
 F                  2.21459600   -0.78706700    5.99666500
 F                  0.40840100   -2.67117000    5.21987200
 F                  0.22801000   -3.40732400    2.68204000
 H                  1.45141000   -1.18578100   -0.28905100
130
ace-B(C6F5)2_active
 Si                 0.49138800    0.52481300   -1.35933700
 C                  2.06605000   -0.46280400   -1.43561800
 C                  2.47169700   -1.73944800   -0.89401900
 C                  1.72173900   -2.69064700   -0.11392200
 C                  2.42909100   -3.74325700    0.49107800
 C                  3.78792800   -4.03661900    0.26370700
 C                  4.47083200   -3.23684000   -0.61762100
 C                  3.82101800   -2.09506800   -1.14908000
 C                  4.69917500   -1.38420700   -1.99640700
 C                  4.26729100   -0.21149700   -2.57390100
 C                  2.98218500    0.24222200   -2.24382300
 C                  5.86906900   -3.33791800   -1.16909200
 C                  6.01169400   -2.11293900   -2.11095600
 H                  1.87670300   -4.43925600    1.11526000
 H                  4.24678600   -4.89759600    0.74137500
 H                  4.90218100    0.38326200   -3.22379800
 H                  2.69279800    1.21198800   -2.64023300
 H                  6.00039300   -4.28252400   -1.70920800
 H                  6.61992600   -3.33610300   -0.37190800
 H                  6.18234300   -2.41938900   -3.14986700
 H                  6.85667600   -1.47125700   -1.84084900
 B                  0.23632100   -3.09875300   -0.24543500
 C                 -0.53506200   -3.78554900    0.94169900
 C                 -1.50003400   -4.78963200    0.75659300
 C                 -2.21876100   -5.36208100    1.79816400
 C                 -1.98605100   -4.94045300    3.10443500
 C                 -1.01696300   -3.97213600    3.34782700
 C                 -0.31009300   -3.43782400    2.28073500
 F                 -1.75077200   -5.28145300   -0.46337500
 F                 -3.11932000   -6.31177200    1.55992000
 F                 -2.66769600   -5.46955500    4.10871000
 F                 -0.77446400   -3.56553700    4.59379300
 F                  0.62548000   -2.52847100    2.59484700
 C                 -0.42795400   -3.10306900   -1.66921600
 C                 -1.79550400   -2.87576500   -1.85484400
 C                 -2.44558600   -3.07919700   -3.06003200
 C                 -1.70987500   -3.51535200   -4.15769300
 C                 -0.34483700   -3.73671400   -4.03297000
 C                  0.27092600   -3.52766300   -2.80380000
 F                 -2.53489500   -2.45465400   -0.82495600
 F                 -3.75664900   -2.86844500   -3.18303800
 F                 -2.30986400   -3.69044100   -5.33128000
 F                  0.36397000   -4.13105600   -5.09252400
 F                  1.58033000   -3.81128700   -2.74516700
 C                 -0.92769500    0.09226000   -2.45397200
 C                 -2.34348300    0.38141600   -2.44033600
 C                 -3.20580900    0.80067100   -1.35706600
 C                 -4.59125200    0.78146900   -1.58833300
 C                 -5.20729100    0.50766900   -2.82422500
 C                 -4.39763900    0.19936900   -3.88499500
 C                 -2.99771100    0.12437600   -3.67731800
 C                 -2.35596800   -0.27178100   -4.87421400
 C                 -1.00367500   -0.51463900   -4.86290000
 C                 -0.32712600   -0.35839400   -3.64046300
 C                 -4.73312000   -0.16297100   -5.30723900
 C                 -3.35995000   -0.38990500   -5.99018300
 H                 -5.25191500    1.04628400   -0.76812400
 H                 -6.28981300    0.54077300   -2.91076700
 H                 -0.46596600   -0.85226000   -5.74465600
 H                  0.73381000   -0.60467000   -3.63643800
 H                 -5.31843200    0.62325300   -5.79612800
 H                 -5.34424100   -1.07274600   -5.33127100
 H                 -3.16135100    0.36826800   -6.75774100
 H                 -3.29601900   -1.36315500   -6.48661500
 B                 -2.97332600    1.61486400   -0.05535000
 C                 -3.86155500    1.33574100    1.21463600
 C                 -4.31677500    2.35371100    2.06957400
 C                 -5.08642100    2.11741200    3.20063400
 C                 -5.44029900    0.81034400    3.52487300
 C                 -5.03652100   -0.23400000    2.69919000
 C                 -4.28078800    0.04254100    1.56747400
 F                 -4.05731900    3.64102800    1.79974400
 F                 -5.49542000    3.12549500    3.96805100
 F                 -6.16650000    0.56502500    4.60523200
 F                 -5.36913100   -1.48841100    3.00179300
 F                 -3.93319500   -1.00941000    0.82353800
 C                 -2.09699800    2.92177600   -0.04572800
 C                 -2.18409100    3.83790400   -1.09794900
 C                 -1.58905000    5.09224500   -1.05520600
 C                 -0.80904900    5.44373500    0.03933600
 C                 -0.67987100    4.56125800    1.10588400
 C                 -1.35357600    3.35254800    1.05564900
 F                 -2.88644100    3.54911500   -2.20196400
 F                 -1.71909100    5.94389600   -2.07322700
 F                 -0.18486600    6.61758600    0.06209500
 F                  0.05928400    4.89253700    2.16388300
 F                 -1.28571300    2.58774000    2.15835400
 C                  0.85656800    2.32839400   -1.45540200
 C                  1.85138900    3.07664000   -0.73593000
 C                  2.67681700    2.63507400    0.33676900
 C                  3.55776800    3.55187400    0.92193600
 C                  3.68606800    4.89472500    0.51547000
 C                  2.96207700    5.31231900   -0.57857100
 C                  2.08157400    4.39733200   -1.19339800
 C                  1.48637500    4.95958800   -2.34334600
 C                  0.58736100    4.20463500   -3.06209600
 C                  0.26041800    2.92191500   -2.57907700
 C                  2.92691800    6.62426500   -1.32163200
 C                  1.99603200    6.36347000   -2.53972600
 H                  4.19019800    3.21558000    1.74044200
 H                  4.37513200    5.55325800    1.03696400
 H                  0.09831300    4.58230600   -3.95499900
 H                 -0.49121300    2.36832200   -3.13226400
 H                  3.93038600    6.93747700   -1.62986800
 H                  2.53163500    7.42013100   -0.68025900
 H                  2.53835100    6.44866300   -3.48908200
 H                  1.16726600    7.07783500   -2.58845400
 B                  2.70039900    1.23112900    0.99775400
 C                  1.48274900    0.85632400    1.95230900
 C                  0.27270300    0.25974900    1.71485200
 C                 -0.65665000   -0.09849200    2.67446300
 C                 -0.40072100    0.23487800    3.99529200
 C                  0.78216700    0.90129500    4.30876300
 C                  1.68788600    1.18663400    3.29773000
 F                 -0.14625300   -0.06325000    0.38994600
 F                 -1.76194300   -0.75642300    2.34670500
 F                 -1.27828500   -0.07258400    4.93991100
 F                  1.04194000    1.23576100    5.56523700
 F                  2.84177800    1.77809400    3.64263300
 C                  4.01223800    0.39424800    1.09994000
 C                  4.14116700   -0.73863500    1.92668300
 C                  5.31879500   -1.45752600    2.06407500
 C                  6.44755500   -1.05723700    1.35632800
 C                  6.37383000    0.04181200    0.50909400
 C                  5.17605300    0.73300400    0.38148000
 F                  3.10746200   -1.18836000    2.64077100
 F                  5.37934500   -2.52298000    2.85871600
 F                  7.58267700   -1.73313800    1.47286700
 F                  7.44673700    0.41145500   -0.19149800
 F                  5.19362200    1.75266100   -0.47770300
131
ace-B(C6F5)2_He
 Si                 0.50782600    0.15281100   -1.53739700
 C                  1.92740800   -1.01671500   -1.34151800
 C                  2.12025300   -2.25134500   -0.61310400
 C                  1.23595300   -2.93586200    0.28547900
 C                  1.77050600   -3.97118200    1.06966800
 C                  3.06776600   -4.50544000    0.91848500
 C                  3.86113800   -3.98071300   -0.06916700
 C                  3.39350700   -2.85346600   -0.78818200
 C                  4.36409700   -2.43194300   -1.72466900
 C                  4.13580600   -1.29067800   -2.46047300
 C                  2.95502200   -0.57729100   -2.20602600
 C                  5.23137800   -4.37170200   -0.56095400
 C                  5.52406900   -3.39018000   -1.72686900
 H                  1.12160000   -4.45486400    1.79484200
 H                  3.39379200   -5.33111200    1.54479200
 H                  4.85184600   -0.90823900   -3.18218100
 H                  2.83999100    0.37017600   -2.72602100
 H                  5.24358800   -5.41463000   -0.89587100
 H                  5.97800600   -4.29646400    0.23643700
 H                  5.57092600   -3.91294000   -2.68960300
 H                  6.48427400   -2.87470000   -1.61766300
 B                 -0.29862800   -3.15521300    0.26052100
 C                 -1.08019900   -3.29602800    1.61415600
 C                 -2.09669600   -4.23476800    1.83711000
 C                 -2.81356600   -4.30409900    3.02377400
 C                 -2.51990300   -3.41025500    4.05182900
 C                 -1.50092900   -2.47697900    3.88677600
 C                 -0.80052200   -2.44877100    2.69010200
 F                 -2.39511200   -5.14361900    0.90043600
 F                 -3.76806900   -5.21542300    3.19326800
 F                 -3.19456400   -3.46024600    5.18975100
 F                 -1.20562000   -1.63369000    4.87501900
 F                  0.16402600   -1.52400600    2.57232600
 C                 -0.99815300   -3.57078100   -1.07656600
 C                 -2.36293800   -3.35649700   -1.30764100
 C                 -3.04380900   -3.89512400   -2.38690800
 C                 -2.35171100   -4.67746700   -3.30726100
 C                 -0.99166700   -4.89662700   -3.14005100
 C                 -0.34244000   -4.34402800   -2.04157700
 F                 -3.07170200   -2.60573300   -0.45853200
 F                 -4.34763200   -3.67451700   -2.55926100
 F                 -2.98553600   -5.18648300   -4.35865400
 F                 -0.32136600   -5.63074800   -4.02820900
 F                  0.96012800   -4.63778100   -1.92756400
 C                 -1.05362300   -0.46107400   -2.27851600
 C                 -2.45453500   -0.11819200   -2.18983400
 C                 -3.16635500    0.62399100   -1.18501400
 C                 -4.57118700    0.58791100   -1.23061500
 C                 -5.33459600    0.00463100   -2.25922700
 C                 -4.66528700   -0.60703900   -3.28646400
 C                 -3.25467900   -0.69066800   -3.21865200
 C                 -2.76383100   -1.44494800   -4.31036300
 C                 -1.42524800   -1.74871500   -4.37447600
 C                 -0.60539700   -1.28704700   -3.33108500
 C                 -5.17188900   -1.29810500   -4.52474300
 C                 -3.89573500   -1.83209900   -5.22452300
 H                 -5.12499900    1.09811300   -0.44799700
 H                 -6.41934700    0.05555100   -2.22542900
 H                 -1.00018200   -2.34580600   -5.17639300
 H                  0.44390200   -1.58023600   -3.36994700
 H                 -5.72513300   -0.59952700   -5.16307700
 H                 -5.86232200   -2.10813400   -4.26900000
 H                 -3.75495100   -1.38837200   -6.21684800
 H                 -3.93172800   -2.91717100   -5.37144500
 B                 -2.78349500    1.79313700   -0.23518400
 C                 -3.44978400    1.87644000    1.18877700
 C                 -3.87869300    3.09045700    1.74970500
 C                 -4.50207900    3.18560100    2.98766800
 C                 -4.72208700    2.03285500    3.73425900
 C                 -4.33353100    0.79988200    3.21996000
 C                 -3.73318200    0.74119600    1.97071000
 F                 -3.75627000    4.23984400    1.07392600
 F                 -4.90041300    4.36525000    3.45796700
 F                 -5.30529000    2.10714800    4.92116800
 F                 -4.53011600   -0.31144500    3.93042100
 F                 -3.38752900   -0.48558500    1.56471500
 C                 -2.04982400    3.05839300   -0.81075900
 C                 -2.34866900    3.52292800   -2.09738000
 C                 -1.90778800    4.74472900   -2.58513400
 C                 -1.07145600    5.52893200   -1.80366100
 C                 -0.69970700    5.08997900   -0.53843600
 C                 -1.21949900    3.89703600   -0.05924700
 F                 -3.11405100    2.80316100   -2.93047300
 F                 -2.22046600    5.13925400   -3.82148400
 F                 -0.59981700    6.67926200   -2.27480800
 F                  0.11894500    5.83006000    0.20718100
 F                 -0.90876800    3.58931600    1.20643400
 C                  1.01576000    1.84506500   -1.98422300
 C                  2.05901600    2.65931600   -1.40363300
 C                  2.82946900    2.43090400   -0.22828400
 C                  3.67223800    3.46448900    0.21014400
 C                  3.87587100    4.68045800   -0.46879400
 C                  3.21423400    4.87130300   -1.65874800
 C                  2.32248000    3.87088500   -2.09585100
 C                  1.72165200    4.24219800   -3.32245400
 C                  0.74827400    3.43785400   -3.86774300
 C                  0.38361600    2.27626900   -3.16086900
 C                  3.21792900    6.02044900   -2.63597200
 C                  2.31309700    5.54095200   -3.80303100
 H                  4.24142900    3.31918900    1.12770800
 H                  4.54904200    5.42521900   -0.05358200
 H                  0.24546300    3.68574200   -4.79850400
 H                 -0.42254700    1.67597300   -3.57940300
 H                  4.23266200    6.25870300   -2.97320800
 H                  2.82074500    6.92811500   -2.16743700
 H                  2.89538500    5.37027700   -4.71682500
 H                  1.53730200    6.26786600   -4.05999900
 B                  3.03504400    1.21386800    0.74322300
 C                  2.21175900    1.26758200    2.08425200
 C                  0.82941900    1.24077500    2.09564300
 C                  0.06778500    1.41087100    3.23897900
 C                  0.71322500    1.66306300    4.44467900
 C                  2.10458500    1.71882600    4.48377700
 C                  2.82415500    1.50876700    3.31458600
 F                  0.17109700    0.97643600    0.93247700
 F                 -1.25934700    1.31033500    3.21037000
 F                  0.00278300    1.84125800    5.55080200
 F                  2.72697900    1.96295800    5.63313000
 F                  4.16290200    1.58244700    3.38882300
 C                  4.25348300    0.25843300    0.63076500
 C                  4.39845300   -0.84006500    1.49955900
 C                  5.55681000   -1.59614100    1.59116200
 C                  6.63501700   -1.28126100    0.77053700
 C                  6.52870900   -0.23486100   -0.14062500
 C                  5.35243300    0.49988300   -0.20673000
 F                  3.39250800   -1.21543100    2.29223400
 F                  5.64429100   -2.61553000    2.44339700
 F                  7.74650400   -2.00335900    0.82682500
 F                  7.54153100    0.02543100   -0.96731400
 F                  5.31283400    1.47348900   -1.11943500
 He                -1.33484800   -0.77521700    0.50703700
131
ace-BPh2_start
 Si                 0.00128500   -0.00073800   -1.14246200
 C                 -1.72614300    0.30365200   -1.83886200
 C                 -2.81515100    0.94726100   -1.16836900
 C                 -2.80021900    1.57574000    0.12509900
 C                 -4.03153100    1.93353200    0.68538600
 C                 -5.27567000    1.82871500    0.02005000
 C                 -5.28495900    1.33700900   -1.26123900
 C                 -4.06796500    0.90049100   -1.82955600
 C                 -4.26975500    0.37239900   -3.12073800
 C                 -3.19732900   -0.17246900   -3.78351500
 C                 -1.95844600   -0.22702300   -3.10844400
 C                 -6.41223900    1.10326400   -2.23862400
 C                 -5.72984400    0.47941700   -3.49140600
 H                 -4.03336300    2.36427400    1.68372700
 H                 -6.18686200    2.14568500    0.52296600
 H                 -3.29318700   -0.61073200   -4.77464300
 H                 -1.15343600   -0.76186700   -3.60608000
 H                 -6.93320800    2.03743800   -2.48040100
 H                 -7.16476100    0.42793500   -1.81327900
 H                 -5.87025000    1.10519700   -4.38122300
 H                 -6.14866700   -0.50517400   -3.73264000
 B                 -1.62395200    2.25792500    0.90135900
 C                 -1.64638000    2.13205800    2.46305400
 C                 -1.59357000    3.25119800    3.31395300
 C                 -1.75318100    3.11847800    4.69362300
 C                 -1.93672800    1.85438500    5.25695100
 C                 -1.96440800    0.72653200    4.43552300
 C                 -1.83853600    0.87527300    3.05829500
 H                 -1.46277400    4.24242300    2.88610400
 H                 -1.73474800    4.00130800    5.32896100
 H                 -2.05294600    1.74860300    6.33334400
 H                 -2.08543900   -0.26496900    4.86023000
 H                 -1.87002800   -0.00320800    2.42521900
 C                 -0.69730600    3.29985500    0.20590000
 C                  0.35859100    3.93015700    0.89487700
 C                  1.06572600    4.98998800    0.33770200
 C                  0.73699800    5.44579700   -0.93808900
 C                 -0.28522200    4.82633100   -1.65659400
 C                 -0.98705100    3.76725500   -1.09057900
 H                  0.63095500    3.58976600    1.88803700
 H                  1.87868800    5.45117500    0.89114800
 H                  1.28524500    6.27618500   -1.37759500
 H                 -0.53033700    5.16656500   -2.65939100
 H                 -1.78839800    3.29866300   -1.65475700
 C                  1.13033500    1.34294100   -1.83652000
 C                  2.23089000    1.96422000   -1.16395600
 C                  2.76481300    1.63732700    0.13077300
 C                  3.68913600    2.52476600    0.69300500
 C                  4.22216900    3.65434600    0.02852800
 C                  3.80406100    3.90783100   -1.25383200
 C                  2.81870900    3.07211200   -1.82419000
 C                  2.46514000    3.51069400   -3.11622700
 C                  1.45788100    2.85480900   -3.78071600
 C                  0.78935200    1.80962900   -3.10673800
 C                  4.16719200    5.00097100   -2.23051800
 C                  3.28996200    4.72048700   -3.48596600
 H                  4.06056500    2.31128800    1.69235800
 H                  4.95108100    4.28512200    0.53298600
 H                  1.12836200    3.15686700   -4.77257400
 H                 -0.07537100    1.37999000   -3.60611500
 H                  5.23747400    4.98645300   -2.46884000
 H                  3.95578700    5.99019500   -1.80617600
 H                  3.90526300    4.52696900   -4.37313300
 H                  2.64840600    5.57558500   -3.73125700
 B                  2.76612100    0.27755400    0.90715800
 C                  2.66425500    0.35981800    2.46850300
 C                  3.60429500   -0.24564800    3.32233200
 C                  3.56402300   -0.04221600    4.70200100
 C                  2.55866200    0.74792400    5.26228100
 C                  1.59884000    1.33656100    4.43778500
 C                  1.66992300    1.15435500    3.06063700
 H                  4.39913700   -0.85382700    2.89691500
 H                  4.31714900   -0.49988700    5.33975300
 H                  2.52103300    0.90038700    6.33869300
 H                  0.79896600    1.93649900    4.86015300
 H                  0.92738100    1.62127200    2.42490200
 C                  3.20675200   -1.04585100    0.21256000
 C                  3.75826500   -1.02829800   -1.08311500
 C                  4.32663600   -2.16513200   -1.64802800
 C                  4.35254300   -3.35989500   -0.92915300
 C                  3.79107300   -3.41717700    0.34558100
 C                  3.22426600   -2.27546900    0.90145900
 H                  3.75286600   -0.10013500   -1.64743200
 H                  4.74530400   -2.12266900   -2.65021100
 H                  4.79956300   -4.24934900   -1.36771200
 H                  3.78391000   -4.35174600    0.89914500
 H                  2.79122400   -2.34176700    1.89369000
 C                  0.60221200   -1.65020500   -1.83530800
 C                  0.58913600   -2.91373700   -1.16222100
 C                  0.03589400   -3.21270600    0.13126000
 C                  0.34108900   -4.45689200    0.69417300
 C                  1.05433200   -5.48327600    0.03133300
 C                  1.48597300   -5.24788700   -1.25000600
 C                  1.25656500   -3.97657800   -1.82080600
 C                  1.81611300   -3.88976100   -3.11156200
 C                  1.75231800   -2.68985400   -3.77673700
 C                  1.17908500   -1.58846900   -3.10452200
 C                  2.25220400   -6.10943400   -2.22536200
 C                  2.45330300   -5.20862100   -3.47932900
 H                 -0.03203400   -4.67199800    1.69252500
 H                  1.23466300   -6.43005100    0.53607400
 H                  2.18059100   -2.55571600   -4.76779000
 H                  1.23951400   -0.62496600   -3.60427600
 H                  1.70271500   -7.02733300   -2.46638400
 H                  3.21249200   -6.42403300   -1.79861300
 H                  1.98263600   -5.64431400   -4.36910900
 H                  3.51574400   -5.07982900   -3.71940600
 B                 -1.14433300   -2.53367000    0.90439700
 C                 -1.02680600   -2.48686800    2.46618600
 C                  0.15712900   -2.02453900    3.06221800
 C                  0.34619600   -2.05484300    4.43992900
 C                 -0.64668000   -2.59084100    5.26118600
 C                 -1.83259200   -3.06456300    4.69707600
 C                 -2.02459100   -2.99691100    3.31682700
 H                  0.93523300   -1.61560100    2.42912100
 H                  1.26487900   -1.66329600    4.86517000
 H                 -0.49921400   -2.63505600    6.33804200
 H                 -2.60810300   -3.48702200    5.33229000
 H                 -2.94802000   -3.37953000    2.88842100
 C                 -2.50889800   -2.25384300    0.20605100
 C                 -3.58418700   -1.65340100    0.89170100
 C                 -4.85456800   -1.57243100    0.33198400
 C                 -5.08237500   -2.08761400   -0.94320900
 C                 -4.03318900   -2.66413200   -1.65857600
 C                 -2.76613700   -2.74087500   -1.09000900
 H                 -3.42768200   -1.24481000    1.88414800
 H                 -5.66155300   -1.09795400    0.88291900
 H                 -6.07476300   -2.02904300   -1.38485300
 H                 -4.20307900   -3.04823100   -2.66110100
 H                 -1.95817600   -3.20071700   -1.65190100
 H                  0.00010300   -0.00043200    0.35080800
131
ace-BPh2_dead-end
 Si                -0.10004300    0.09833700   -0.95590200
 C                 -0.35995700    0.07496500    0.89020000
 C                 -0.25922700   -1.10384500    1.70370400
 C                  0.08724300   -2.42810000    1.28367800
 C                 -0.03164100   -3.46054100    2.21893600
 C                 -0.36422800   -3.26814000    3.58031500
 C                 -0.65594800   -1.99390700    4.00504600
 C                 -0.63692500   -0.94924200    3.05935500
 C                 -1.07285700    0.26661500    3.63196000
 C                 -1.19386000    1.37288100    2.83018300
 C                 -0.84854900    1.24371700    1.46913800
 C                 -1.06157200   -1.44661600    5.35335100
 C                 -1.37654700    0.05482200    5.09266300
 H                  0.18574900   -4.47713600    1.89306700
 H                 -0.40038300   -4.12192000    4.25374500
 H                 -1.55356000    2.32480400    3.21303400
 H                 -0.99937300    2.10161600    0.82560700
 H                 -0.25087100   -1.56321300    6.08375200
 H                 -1.92927500   -1.97994400    5.75795500
 H                 -0.76417000    0.71680200    5.71486600
 H                 -2.42501800    0.28795500    5.31041000
 B                  0.84883300   -2.95324200    0.01203600
 C                  0.19890600   -4.05751200   -0.88611300
 C                  0.89403000   -5.25300200   -1.15174600
 C                  0.31144100   -6.28772000   -1.88273300
 C                 -0.97701800   -6.13693700   -2.39492000
 C                 -1.68266600   -4.95640000   -2.15595200
 C                 -1.10543100   -3.94296000   -1.39644500
 H                  1.90061700   -5.38108000   -0.76066100
 H                  0.86501600   -7.20764800   -2.05747300
 H                 -1.43059500   -6.93588000   -2.97737000
 H                 -2.68316400   -4.82107400   -2.55496100
 H                 -1.66769700   -3.03159800   -1.22450400
 C                  2.37973100   -2.68460500   -0.09755600
 C                  3.12751200   -3.03668000   -1.23644100
 C                  4.51588900   -2.95542000   -1.24320100
 C                  5.19411500   -2.50647900   -0.10899800
 C                  4.47736700   -2.13147700    1.02653700
 C                  3.09025000   -2.22332100    1.02529400
 H                  2.60776100   -3.37274900   -2.12885500
 H                  5.07160000   -3.23689700   -2.13440800
 H                  6.27963600   -2.44272200   -0.11142800
 H                  4.99964800   -1.76518000    1.90642700
 H                  2.53483800   -1.97103600    1.92323800
 C                  1.65448500    0.10744100   -1.62923700
 C                  2.86922600    0.54323500   -1.01084000
 C                  3.03150100    1.17865400    0.26852200
 C                  4.33155100    1.33979600    0.75581200
 C                  5.50415800    1.02642400    0.02684500
 C                  5.36202400    0.52107700   -1.24091400
 C                  4.05982700    0.27773800   -1.73238700
 C                  4.09949400   -0.27901200   -3.02718400
 C                  2.91803500   -0.63792200   -3.63176100
 C                  1.72256500   -0.46461900   -2.90112100
 C                  6.37845200    0.09940700   -2.27539600
 C                  5.53323100   -0.38562700   -3.48941500
 H                  4.45766900    1.79102700    1.73774600
 H                  6.48133800    1.20206800    0.47162500
 H                  2.88963700   -1.08350500   -4.62371900
 H                  0.80061600   -0.82162600   -3.35968300
 H                  7.01533300   -0.70523900   -1.88865500
 H                  7.04710300    0.92531000   -2.54549700
 H                  5.78701500   -1.41184500   -3.77925200
 H                  5.70582200    0.24000600   -4.37395300
 B                  2.05094100    2.12183200    1.04451400
 C                  1.52840300    3.39321500    0.28108900
 C                  0.44520400    4.18673800    0.70352900
 C                  0.11927100    5.38245700    0.07095500
 C                  0.89848300    5.84517200   -0.98936300
 C                  1.98445800    5.08836400   -1.42528800
 C                  2.27895000    3.87439900   -0.80912400
 H                 -0.15703500    3.86320800    1.54681000
 H                 -0.73848600    5.95826400    0.41080600
 H                  0.65547100    6.78660400   -1.47687700
 H                  2.59706900    5.43859200   -2.25312200
 H                  3.12619100    3.29363900   -1.16398800
 C                  1.98066900    2.01329700    2.60263400
 C                  2.17777500    0.76323600    3.21398100
 C                  2.11360300    0.60200000    4.59399600
 C                  1.86861200    1.70770500    5.40891900
 C                  1.69009800    2.96635600    4.83172400
 C                  1.74539700    3.11282500    3.44694900
 H                  2.36612200   -0.09513400    2.57992100
 H                  2.24841800   -0.38432500    5.03215100
 H                  1.82474700    1.59186900    6.48983900
 H                  1.51567600    3.83441600    5.46366000
 H                  1.62424000    4.10237300    3.01418000
 C                 -1.00493200    1.58074100   -1.68701300
 C                 -2.36278600    1.95913600   -1.39543300
 C                 -3.36491900    1.17935500   -0.72817200
 C                 -4.59954000    1.78028800   -0.47357200
 C                 -4.94030200    3.10074300   -0.85628100
 C                 -4.00992100    3.83731900   -1.54715500
 C                 -2.75131100    3.25561300   -1.81194200
 C                 -1.93511200    4.12174700   -2.57066500
 C                 -0.68128000    3.70069800   -2.93281600
 C                 -0.23177000    2.44872000   -2.45360700
 C                 -4.05825400    5.22785100   -2.13994800
 C                 -2.67262400    5.41392500   -2.82804800
 H                 -5.37569800    1.18740700    0.00776300
 H                 -5.92863500    3.49159900   -0.62365900
 H                 -0.01416900    4.32105700   -3.52457300
 H                  0.79406800    2.17062800   -2.67601400
 H                 -4.22679300    5.98523200   -1.36460900
 H                 -4.88195500    5.32662100   -2.85718500
 H                 -2.12264500    6.26529600   -2.40793100
 H                 -2.77669700    5.60813400   -3.90226700
 B                 -3.38139000   -0.37127700   -0.47073300
 C                 -3.57322100   -1.27816300   -1.73716800
 C                 -3.00901100   -0.96707000   -2.98988100
 C                 -3.27803900   -1.72983800   -4.12056700
 C                 -4.16973900   -2.80248600   -4.04579300
 C                 -4.77703300   -3.10845900   -2.82950300
 C                 -4.46864600   -2.36437500   -1.69071000
 H                 -2.34237300   -0.11446100   -3.07670900
 H                 -2.80699500   -1.47865100   -5.06804700
 H                 -4.39353600   -3.39027200   -4.93308700
 H                 -5.48642500   -3.93037400   -2.76351000
 H                 -4.95472100   -2.61415800   -0.75170500
 C                 -3.53778100   -0.96753800    0.96290800
 C                 -3.31742600   -2.33507100    1.22726800
 C                 -3.54631100   -2.88296700    2.48391900
 C                 -4.03090600   -2.07811100    3.51542800
 C                 -4.23436500   -0.71731600    3.29186800
 C                 -3.95944600   -0.16913100    2.04186100
 H                 -2.94159300   -2.98027200    0.44109000
 H                 -3.34384400   -3.93572800    2.65974800
 H                 -4.23520800   -2.50848900    4.49326400
 H                 -4.59365100   -0.07919900    4.09596400
 H                 -4.08315000    0.89920900    1.89393300
 H                 -0.65011200   -1.18402000   -1.46831200
130
ace-BPh2_active
 Si                -0.16402300    0.17374500   -1.08538200
 C                  1.63808100    0.19052800   -1.42486400
 C                  2.70613700   -0.68692900   -1.01328000
 C                  2.69959100   -1.69954200    0.00141000
 C                  3.93857300   -2.23045800    0.38700400
 C                  5.17133000   -1.94375700   -0.24224900
 C                  5.17019200   -1.06081200   -1.29244400
 C                  3.95424700   -0.42832700   -1.63601700
 C                  4.16828100    0.53739500   -2.64612700
 C                  3.12853700    1.34695400   -3.03799300
 C                  1.89188300    1.18011400   -2.39421800
 C                  6.28629500   -0.53476000   -2.15979700
 C                  5.60674700    0.51042400   -3.08479300
 H                  3.95331800   -2.95513500    1.19822500
 H                  6.08122200   -2.42380600    0.10926300
 H                  3.25087200    2.12615100   -3.78428300
 H                  1.09450000    1.86786200   -2.66682300
 H                  6.76208000   -1.34033000   -2.73067900
 H                  7.07249100   -0.07571900   -1.54984100
 H                  5.68318200    0.23231000   -4.14293200
 H                  6.05765800    1.50334600   -2.98475700
 B                  1.59204600   -2.64529100    0.59971500
 C                  1.50964600   -2.81552400    2.14293500
 C                  1.24085700   -4.07949600    2.70966200
 C                  1.31748100   -4.29102100    4.08411400
 C                  1.65163800   -3.23156900    4.92916000
 C                  1.91421300   -1.96934200    4.39414200
 C                  1.85439600   -1.76828500    3.01902800
 H                  1.00164900   -4.91570700    2.05906300
 H                  1.12562700   -5.27888700    4.49506100
 H                  1.71609200   -3.39124800    6.00276900
 H                  2.17626200   -1.14506200    5.04909200
 H                  2.07806300   -0.78552600    2.61345000
 C                  0.92601400   -3.71927000   -0.32310300
 C                 -0.32485400   -4.30242400   -0.04713700
 C                 -0.80043300   -5.38283700   -0.78348500
 C                 -0.01506100   -5.93762800   -1.79584300
 C                  1.22623400   -5.37675800   -2.09332500
 C                  1.67839200   -4.26959600   -1.37741400
 H                 -0.93785400   -3.90554500    0.75735800
 H                 -1.77537600   -5.80578200   -0.55339300
 H                 -0.36816000   -6.80508200   -2.34831600
 H                  1.84327900   -5.80432300   -2.87996900
 H                  2.65017000   -3.84262900   -1.61504800
 C                 -1.09319300   -1.32222700   -1.54473000
 C                 -2.47117500   -1.69406400   -1.30559000
 C                 -3.40922900   -1.12524000   -0.39442600
 C                 -4.68926800   -1.69228900   -0.33489500
 C                 -5.12257400   -2.78412200   -1.11398700
 C                 -4.23338400   -3.33239800   -2.00856200
 C                 -2.93873500   -2.78023600   -2.09176500
 C                 -2.17000400   -3.45579800   -3.06637000
 C                 -0.86552500   -3.07900100   -3.28507400
 C                 -0.34236900   -2.04609000   -2.49446700
 C                 -4.36837800   -4.47872600   -2.98097800
 C                 -2.99219300   -4.54491000   -3.69880100
 H                 -5.39944400   -1.28448900    0.38353100
 H                 -6.13271600   -3.16754000   -0.99488600
 H                 -0.23272000   -3.57657500   -4.01227800
 H                  0.69987900   -1.78353000   -2.64992900
 H                 -5.18835200   -4.30868500   -3.68781500
 H                 -4.59618800   -5.41497700   -2.45810000
 H                 -3.08421900   -4.38736600   -4.77994600
 H                 -2.50290700   -5.51706800   -3.56749300
 B                 -3.27613800   -0.01374300    0.71540900
 C                 -2.77528900   -0.48441400    2.10688500
 C                 -3.44956400   -0.03559200    3.26119700
 C                 -3.21159100   -0.61339700    4.50789600
 C                 -2.26197200   -1.62747600    4.63060800
 C                 -1.56129000   -2.07044000    3.50639000
 C                 -1.83459700   -1.51894400    2.26193400
 H                 -4.19367100    0.75113600    3.17205300
 H                 -3.76236100   -0.27036600    5.37999500
 H                 -2.06494000   -2.07663200    5.60074600
 H                 -0.81843200   -2.85326200    3.60469700
 H                 -1.30683900   -1.89096000    1.38712400
 C                 -3.95051700    1.38524100    0.55905400
 C                 -5.07966900    1.58898800   -0.25500200
 C                 -5.71437500    2.82621200   -0.32005300
 C                 -5.19796000    3.91162900    0.38924700
 C                 -4.04877600    3.74999300    1.16351100
 C                 -3.45163400    2.49624900    1.26487300
 H                 -5.47486000    0.76104100   -0.83837400
 H                 -6.60677400    2.94844900   -0.92905400
 H                 -5.69114300    4.87955300    0.34064000
 H                 -3.62956500    4.59384700    1.70560400
 H                 -2.57411800    2.38083000    1.89520200
 C                 -1.01574700    1.77734100   -1.17139300
 C                 -0.53456000    3.07214000   -0.73866700
 C                  0.65739600    3.39051600   -0.02270400
 C                  0.86254900    4.73282900    0.32568500
 C                 -0.01725400    5.79036200    0.01645400
 C                 -1.14701600    5.50040700   -0.71238300
 C                 -1.37389000    4.16101500   -1.08753100
 C                 -2.54958000    4.05192000   -1.86515300
 C                 -2.95910100    2.81580000   -2.30898800
 C                 -2.20363600    1.69902200   -1.92226100
 C                 -2.27433200    6.36988000   -1.21307600
 C                 -3.14536300    5.41669700   -2.07581300
 H                  1.75773400    4.98407700    0.89224100
 H                  0.21521100    6.80052200    0.34401300
 H                 -3.85398000    2.68381600   -2.90847600
 H                 -2.56290800    0.72331200   -2.23624100
 H                 -1.90910500    7.22958900   -1.78499400
 H                 -2.84926700    6.77417800   -0.37064700
 H                 -3.10292400    5.68637500   -3.13861500
 H                 -4.20203100    5.43456900   -1.78994100
 B                  1.79867500    2.48837100    0.59553400
 C                  1.47354000    1.84582000    1.97810300
 C                  0.17431500    1.42237000    2.31357100
 C                 -0.17406500    1.09171100    3.61608000
 C                  0.76614700    1.21189600    4.63880000
 C                  2.05951200    1.63843300    4.34467700
 C                  2.40873200    1.93996200    3.02979200
 H                 -0.59330500    1.38242400    1.54340600
 H                 -1.18153300    0.76893500    3.84430900
 H                  0.48348900    0.97854700    5.66222000
 H                  2.79420500    1.75015400    5.13839700
 H                  3.40802800    2.31180900    2.82680600
 C                  3.27220400    2.61454600    0.09377300
 C                  4.27489900    1.73520400    0.54597400
 C                  5.61241600    1.91237200    0.20220200
 C                  5.98444900    2.97166500   -0.62426000
 C                  5.00608200    3.83001500   -1.13049900
 C                  3.67223900    3.64332100   -0.78101600
 H                  4.00185200    0.88771200    1.16858100
 H                  6.36178900    1.22316300    0.58253300
 H                  7.03063300    3.12557500   -0.87851700
 H                  5.28660900    4.64680100   -1.79100500
 H                  2.92263600    4.31942800   -1.18373200
131
ace-BPh2_He
 Si                 0.14415400   -0.17453100   -1.15905800
 C                 -1.66140000   -0.15475900   -1.45201100
 C                 -2.71417100    0.74249700   -1.03383900
 C                 -2.69508900    1.75723700   -0.01813700
 C                 -3.92687200    2.30304700    0.36973900
 C                 -5.16453700    2.03210700   -0.25492800
 C                 -5.17696500    1.14522700   -1.30168400
 C                 -3.97024400    0.49635200   -1.64805900
 C                 -4.20553300   -0.47316000   -2.65098800
 C                 -3.18479400   -1.30734000   -3.03862900
 C                 -1.94146700   -1.15252400   -2.40498700
 C                 -6.30526200    0.62987200   -2.15944700
 C                 -5.64339800   -0.42181100   -3.08889200
 H                 -3.93039400    3.02659700    1.18239300
 H                 -6.06757600    2.52404100    0.09775100
 H                 -3.32628300   -2.09339000   -3.77412000
 H                 -1.15827800   -1.85806000   -2.67495400
 H                 -6.77923300    1.43947300   -2.72596200
 H                 -7.09011400    0.17817400   -1.54210300
 H                 -5.71346200   -0.13513900   -4.14528100
 H                 -6.11092500   -1.40762800   -2.99668500
 B                 -1.58008800    2.68703700    0.59249100
 C                 -1.48870900    2.83992100    2.14191900
 C                 -1.16222200    4.08244200    2.72274000
 C                 -1.21194400    4.27800800    4.10170700
 C                 -1.57710500    3.22287200    4.93807600
 C                 -1.89681000    1.97921000    4.38959200
 C                 -1.86354900    1.79657200    3.01177500
 H                 -0.89946400    4.91859400    2.08112700
 H                 -0.97430000    5.25189300    4.52206900
 H                 -1.61864400    3.37015100    6.01457200
 H                 -2.17951200    1.15445800    5.03576300
 H                 -2.13113800    0.82590100    2.60220600
 C                 -0.88723700    3.74432700   -0.32774500
 C                  0.37253200    4.30587900   -0.04843800
 C                  0.86532800    5.38343500   -0.77761300
 C                  0.08999000    5.95541400   -1.78789800
 C                 -1.15645600    5.41123000   -2.09439900
 C                 -1.62631700    4.30728800   -1.38520700
 H                  0.97780500    3.89568900    0.75509200
 H                  1.84605700    5.79029400   -0.54336200
 H                  0.45570500    6.82219700   -2.33310800
 H                 -1.76418500    5.85002600   -2.88205600
 H                 -2.60296900    3.89504900   -1.62836100
 C                  1.09180200    1.31662500   -1.58933300
 C                  2.45418400    1.70545300   -1.29224500
 C                  3.36074200    1.15696300   -0.33652200
 C                  4.61595100    1.76574000   -0.20370200
 C                  5.06036200    2.87061500   -0.95759300
 C                  4.20572300    3.39463300   -1.89866400
 C                  2.93259400    2.80823000   -2.04989800
 C                  2.19278100    3.47689900   -3.05211700
 C                  0.90300000    3.08575900   -3.32098400
 C                  0.36715300    2.03622000   -2.55940200
 C                  4.35767600    4.55333700   -2.85378200
 C                  3.02281500    4.58120900   -3.64759000
 H                  5.29904900    1.37524600    0.55032200
 H                  6.05034100    3.28367700   -0.78173000
 H                  0.28945200    3.58326300   -4.06476700
 H                 -0.66693100    1.76348100   -2.75217100
 H                  5.22250700    4.41918600   -3.51314800
 H                  4.52213100    5.49142800   -2.31055500
 H                  3.18065800    4.41317500   -4.71963200
 H                  2.50540900    5.54301500   -3.55679400
 B                  3.25693800   -0.00070500    0.73294500
 C                  2.80082900    0.40344900    2.16148000
 C                  3.41973900   -0.16815400    3.29273800
 C                  3.18343300    0.32818200    4.57369100
 C                  2.28511500    1.38030700    4.75548200
 C                  1.64951100    1.95693500    3.65341100
 C                  1.93420800    1.49117700    2.37693000
 H                  4.12189400   -0.98671800    3.16100300
 H                  3.69363700   -0.10855300    5.42847500
 H                  2.08580800    1.76015000    5.75446400
 H                  0.95358600    2.77742100    3.79154600
 H                  1.47860900    1.97944900    1.52043300
 C                  3.93979600   -1.38387700    0.48477100
 C                  5.06130800   -1.50972600   -0.35547700
 C                  5.73109400   -2.72217000   -0.49775800
 C                  5.26110800   -3.85877700    0.16106700
 C                  4.12109600   -3.77329800    0.96091100
 C                  3.48709700   -2.54637000    1.13623300
 H                  5.42441600   -0.63815900   -0.89468400
 H                  6.61626600   -2.78379700   -1.12614100
 H                  5.78307200   -4.80667700    0.05414200
 H                  3.73722700   -4.65670600    1.46494600
 H                  2.61715400   -2.49368200    1.78451400
 C                  0.98299900   -1.78288800   -1.20627400
 C                  0.50869200   -3.08373000   -0.77865300
 C                 -0.65837700   -3.41437300   -0.02800700
 C                 -0.85053600   -4.76188700    0.30907200
 C                  0.01519100   -5.81544900   -0.04651500
 C                  1.12373800   -5.51334900   -0.80236800
 C                  1.34177500   -4.16805700   -1.16127100
 C                  2.50521700   -4.04783200   -1.95648000
 C                  2.91506000   -2.80558400   -2.38086800
 C                  2.16509400   -1.69513300   -1.96724800
 C                  2.23585300   -6.37715600   -1.34475600
 C                  3.09553100   -5.40908300   -2.20154700
 H                 -1.72407500   -5.02071000    0.90596700
 H                 -0.20756600   -6.83045400    0.27260800
 H                  3.80473000   -2.66468300   -2.98581100
 H                  2.52254600   -0.71511900   -2.27059600
 H                  1.85287800   -7.21983300   -1.93036800
 H                  2.82396800   -6.80676800   -0.52435600
 H                  3.03871100   -5.65821900   -3.26860600
 H                  4.15599500   -5.43290000   -1.93046600
 B                 -1.79935600   -2.54583400    0.64023000
 C                 -1.48877200   -1.98926200    2.06126800
 C                 -0.16709100   -1.69694000    2.44662400
 C                  0.15725100   -1.34889800    3.74989300
 C                 -0.83610200   -1.33164300    4.72962600
 C                 -2.15018100   -1.65156700    4.39228100
 C                 -2.47111000   -1.96570400    3.07360000
 H                  0.62326600   -1.74058800    1.70117300
 H                  1.18097000   -1.10840800    4.00958200
 H                 -0.57914500   -1.08030900    5.75571800
 H                 -2.92396100   -1.66654900    5.15598800
 H                 -3.49217200   -2.24773000    2.83728600
 C                 -3.26468500   -2.61239000    0.10243600
 C                 -4.24903200   -1.70166700    0.53231200
 C                 -5.58569100   -1.84486400    0.16998600
 C                 -5.97572600   -2.90127200   -0.65178900
 C                 -5.01419700   -3.78975400   -1.13712400
 C                 -3.68043100   -3.63637200   -0.77074900
 H                 -3.96228500   -0.85544300    1.15033300
 H                 -6.32065300   -1.13175300    0.53387200
 H                 -7.02235300   -3.02968700   -0.91797300
 H                 -5.30762400   -4.60503500   -1.79388200
 H                 -2.94469000   -4.33784000   -1.15539000
 He                -0.26983700    0.54117200    1.17587200
131
ace-Ga(C6F5)2_start
 Si                 0.11380500    1.09515900   -1.49349300
 C                 -1.15768700    1.07058900   -2.82472700
 C                 -2.51426500    1.37728900   -2.49619300
 C                 -3.05463200    1.52428300   -1.18917400
 C                 -4.41733500    1.77139900   -1.07087800
 C                 -5.29208000    1.90920900   -2.17845700
 C                 -4.77371900    1.79291100   -3.44808300
 C                 -3.39753400    1.52004000   -3.58490300
 C                 -3.01162100    1.39392200   -4.93482600
 C                 -1.69739700    1.10204100   -5.22852900
 C                 -0.78426800    0.94443100   -4.15726600
 C                 -5.39766600    1.88180600   -4.82246900
 C                 -4.22438300    1.60049400   -5.81298300
 H                 -4.85588400    1.86971300   -0.07966500
 H                 -6.34898000    2.09891000   -2.00831800
 H                 -1.35485900    0.97638800   -6.25232000
 H                  0.25020900    0.70436600   -4.39576100
 H                 -5.84043400    2.87029700   -4.99250500
 H                 -6.20427600    1.15023500   -4.93864100
 H                 -4.07076900    2.43759200   -6.50426600
 H                 -4.41809400    0.71490000   -6.42882400
 Ga                -2.07451500    1.50649200    0.48630400
 C                 -2.88249700    0.39865500    1.90202700
 C                 -3.83915200    1.05310900    2.66190800
 C                 -4.53387200    0.44823100    3.70061600
 C                 -4.27225000   -0.88804700    3.99260600
 C                 -3.32681000   -1.58223300    3.24504600
 C                 -2.66186100   -0.92089200    2.22387500
 F                 -4.13084900    2.34434500    2.37919800
 F                 -5.45003000    1.11463000    4.40891500
 F                 -4.92751400   -1.49906000    4.97872700
 F                 -3.07704600   -2.86776300    3.51189500
 F                 -1.76087500   -1.65129800    1.52506400
 C                 -1.39292700    3.14385800    1.32036100
 C                 -0.64379000    3.18643500    2.48952400
 C                 -0.29482600    4.37505800    3.11664600
 C                 -0.74187400    5.57891600    2.58460800
 C                 -1.51437700    5.57743600    1.43085300
 C                 -1.82566800    4.36651800    0.82705800
 F                 -0.22796300    2.05577600    3.08255200
 F                  0.43867300    4.38153400    4.23416600
 F                 -0.43236200    6.73375300    3.18211100
 F                 -1.95075000    6.73775500    0.92418000
 F                 -2.60670200    4.41756100   -0.26602300
 C                  0.56515900    2.85512700   -1.13687300
 C                  1.50687700    3.20196500   -0.11631300
 C                  2.30413900    2.31262500    0.65274000
 C                  3.04600400    2.84549800    1.70561400
 C                  3.10618900    4.22630200    2.01528300
 C                  2.41932700    5.10473600    1.20852100
 C                  1.63024300    4.57923800    0.16559800
 C                  0.97859300    5.59557900   -0.56569500
 C                  0.14133800    5.24228000   -1.59942500
 C                 -0.07231900    3.86575200   -1.85012700
 C                  2.30972900    6.61197600    1.20414400
 C                  1.37675500    6.93956200   -0.00157000
 H                  3.63622100    2.17466100    2.33266000
 H                  3.70541300    4.56728800    2.85585600
 H                 -0.38877200    5.98597100   -2.18841300
 H                 -0.79048300    3.59414100   -2.61911900
 H                  3.29425000    7.08120100    1.09370000
 H                  1.89164100    6.98183700    2.14644200
 H                  1.89929400    7.53512100   -0.76000100
 H                  0.50123600    7.52287900    0.30275500
 Ga                 2.82986700    0.45908000    0.37568500
 C                  2.48341200   -0.59964000    1.99780100
 C                  3.45675800   -1.14785400    2.82209800
 C                  3.15807000   -1.71367600    4.05680200
 C                  1.84384000   -1.70665700    4.51231900
 C                  0.84485500   -1.13960100    3.72843000
 C                  1.19492600   -0.61253200    2.49628100
 F                  4.75630400   -1.12005600    2.47460600
 F                  4.11714500   -2.23826300    4.82533400
 F                  1.54357600   -2.23247200    5.69802300
 F                 -0.41496100   -1.11969400    4.17484400
 F                  0.21855000   -0.08776700    1.72914600
 C                  4.58041000    0.03436500   -0.38824100
 C                  5.43230500    0.99905700   -0.90174300
 C                  6.68948500    0.69738900   -1.41244100
 C                  7.11997400   -0.62571700   -1.41190600
 C                  6.28972500   -1.62293600   -0.91018100
 C                  5.03918200   -1.27380800   -0.41884900
 F                  5.04856800    2.28728500   -0.94681300
 F                  7.48306000    1.64903500   -1.91757400
 F                  8.31855300   -0.94018100   -1.90693000
 F                  6.70113200   -2.89710000   -0.92720100
 F                  4.25737500   -2.27002800    0.02629900
 C                  1.66508100    0.15062500   -1.93944700
 C                  1.88703300   -1.27285000   -2.00987600
 C                  1.13565500   -2.30884400   -1.38299500
 C                  1.59711700   -3.61957100   -1.51993400
 C                  2.74113700   -3.99846600   -2.25980400
 C                  3.44402500   -3.01694700   -2.91027100
 C                  3.01668900   -1.67812300   -2.76635300
 C                  3.85138100   -0.80099700   -3.48744700
 C                  3.61888000    0.55688200   -3.42434300
 C                  2.54395300    1.00476500   -2.64198100
 C                  4.67409500   -3.06565400   -3.78275300
 C                  4.91533400   -1.58870500   -4.20598700
 H                  1.05378600   -4.42438100   -1.02823900
 H                  3.03338200   -5.04438600   -2.30505000
 H                  4.24496400    1.27318500   -3.94912000
 H                  2.38189400    2.07823800   -2.57753700
 H                  4.51690000   -3.71582100   -4.65092700
 H                  5.52963100   -3.47335300   -3.23377200
 H                  4.82572400   -1.45553000   -5.29089500
 H                  5.91637800   -1.23786100   -3.93304000
 Ga                -0.69600700   -2.41586700   -0.75354600
 C                 -0.99605000   -3.96796800    0.40338400
 C                 -0.13576200   -4.20678500    1.46622400
 C                 -0.32232600   -5.23465100    2.37848600
 C                 -1.42389900   -6.07237500    2.22620800
 C                 -2.30581500   -5.87397100    1.16819200
 C                 -2.07688900   -4.82868100    0.28103100
 F                  0.93697100   -3.41161500    1.64133400
 F                  0.52328200   -5.42505400    3.39417800
 F                 -1.62837300   -7.06698200    3.08709400
 F                 -3.35416700   -6.68842200    1.02360500
 F                 -2.95202200   -4.68290700   -0.73078200
 C                 -2.20031000   -1.89865800   -1.88114000
 C                 -3.51005300   -1.69667100   -1.46770300
 C                 -4.56016700   -1.51096300   -2.35646300
 C                 -4.30808100   -1.56514400   -3.72136000
 C                 -3.01597900   -1.79051500   -4.18098500
 C                 -1.99222400   -1.93061400   -3.25544300
 F                 -3.82870400   -1.70010700   -0.16506800
 F                 -5.80803400   -1.32386800   -1.92170200
 F                 -5.30636200   -1.41640900   -4.59321200
 F                 -2.78769700   -1.87944800   -5.49592600
 F                 -0.75673900   -2.16004100   -3.73921600
 H                 -0.53154800    0.49538200   -0.23416100
131
ace-Ga(C6F5)2_dead-end
 Si                 0.05959300   -0.64037800   -0.99668700
 C                 -0.86159000   -0.68762100    0.63522700
 C                 -0.56996900    0.31872200    1.63502500
 C                  0.16118200    1.51181100    1.43548000
 C                  0.27753900    2.37671600    2.52460400
 C                 -0.26840100    2.12773500    3.80355900
 C                 -0.94578000    0.94786400    4.01266000
 C                 -1.07515800    0.06159900    2.92707900
 C                 -1.77512800   -1.10919900    3.29238000
 C                 -1.97012400   -2.10231500    2.35447600
 C                 -1.48982100   -1.88456000    1.05137500
 C                 -1.63801800    0.36666200    5.22179200
 C                 -2.19365800   -1.00380000    4.73568600
 H                  0.80143000    3.31858200    2.39469200
 H                 -0.14055200    2.86171400    4.59491800
 H                 -2.47430600   -3.03363500    2.59133900
 H                 -1.61453500   -2.66959900    0.32061200
 H                 -2.44147800    1.02623000    5.56914700
 H                 -0.94584200    0.24757100    6.06198200
 H                 -3.28577600   -1.05224400    4.81557700
 H                 -1.80605700   -1.84205600    5.32398400
 Ga                 1.14149300    2.10119000   -0.15640700
 C                  3.10401700    1.78982000   -0.13376800
 C                  3.72063600    2.62427800    0.78925000
 C                  5.08336900    2.64588800    1.04266300
 C                  5.90590300    1.78860100    0.31985400
 C                  5.33841900    0.94377900   -0.62513100
 C                  3.96318900    0.95899600   -0.82742600
 F                  2.95243400    3.47541200    1.50977900
 F                  5.61087400    3.46867000    1.95301500
 F                  7.22219700    1.78094200    0.52639000
 F                  6.12957600    0.13673000   -1.34142800
 F                  3.51237500    0.10667800   -1.77600700
 C                  0.86064300    3.96819000   -0.70640900
 C                  1.72516700    4.59720400   -1.59010000
 C                  1.54139600    5.90350000   -2.02596500
 C                  0.45274900    6.62880300   -1.55554400
 C                 -0.42684500    6.03978800   -0.65430900
 C                 -0.20855400    4.72743400   -0.25418500
 F                  2.79710300    3.94803800   -2.08462700
 F                  2.37812000    6.46769600   -2.90670400
 F                  0.24673100    7.87838800   -1.97686500
 F                 -1.47777000    6.73604300   -0.20848100
 F                 -1.09440300    4.21306100    0.61004000
 C                  0.00922900    1.00069200   -1.89299600
 C                 -1.18040800    1.83142900   -1.91848500
 C                 -2.33862700    1.68606200   -1.11967400
 C                 -3.28480200    2.70858900   -1.17077600
 C                 -3.19192200    3.84274300   -2.00924400
 C                 -2.13068900    3.92632400   -2.88090300
 C                 -1.14150800    2.92560100   -2.81385600
 C                 -0.11181100    3.15279900   -3.74787300
 C                  0.96899800    2.29319100   -3.78836100
 C                  1.01632600    1.24670400   -2.85445100
 C                 -1.75606900    4.93221300   -3.94319400
 C                 -0.43638900    4.38119800   -4.55811400
 H                 -4.15799100    2.64258600   -0.52706300
 H                 -3.96867900    4.60234500   -1.97710100
 H                  1.78689500    2.42748800   -4.48952400
 H                  1.87936600    0.59386500   -2.87440300
 H                 -1.60965200    5.92832600   -3.51064800
 H                 -2.54549800    5.03185100   -4.69657700
 H                  0.37968600    5.11041700   -4.51806800
 H                 -0.56242200    4.11568100   -5.61501500
 Ga                -2.91414000    0.07649600   -0.16077300
 C                 -3.93253900   -1.19357400   -1.33041700
 C                 -3.86797600   -2.55925200   -1.57291000
 C                 -4.71370900   -3.21964100   -2.45683500
 C                 -5.70125500   -2.51626100   -3.13317400
 C                 -5.83557100   -1.15460700   -2.89556000
 C                 -4.96266500   -0.54516700   -2.00400300
 F                 -2.98211000   -3.35811200   -0.94980600
 F                 -4.59387200   -4.53845500   -2.65705000
 F                 -6.51561200   -3.14205600   -3.98406400
 F                 -6.79950900   -0.45894300   -3.50819200
 F                 -5.18532200    0.76616700   -1.76523900
 C                 -3.92461800    0.38208800    1.49343400
 C                 -3.78819100    1.54697300    2.23455500
 C                 -4.49929900    1.78941600    3.40366200
 C                 -5.38344700    0.82253700    3.86946600
 C                 -5.54655300   -0.36191300    3.15784400
 C                 -4.81275200   -0.55896600    1.99439300
 F                 -2.93375000    2.50261700    1.84355300
 F                 -4.33038300    2.91986100    4.09807800
 F                 -6.06303200    1.02392900    4.99916000
 F                 -6.38263200   -1.29788700    3.62109200
 F                 -4.98551400   -1.73781600    1.36931500
 C                 -0.38042600   -2.02752900   -2.10949000
 C                  0.00935000   -3.34930600   -1.73942600
 C                  0.85577300   -3.69504100   -0.65307000
 C                  1.07907200   -5.04481600   -0.41023200
 C                  0.50125200   -6.08876900   -1.17973900
 C                 -0.29585300   -5.75746900   -2.25319000
 C                 -0.51939600   -4.39307100   -2.51925800
 C                 -1.33241200   -4.19087000   -3.65332200
 C                 -1.65389100   -2.90238900   -4.02473800
 C                 -1.18132300   -1.83027000   -3.22829400
 C                 -1.05063000   -6.58152500   -3.27196200
 C                 -1.67756100   -5.53656000   -4.24778500
 H                  1.73390800   -5.33718800    0.41015100
 H                  0.70927600   -7.12451400   -0.92183700
 H                 -2.27521300   -2.69522400   -4.89248700
 H                 -1.47532000   -0.81781100   -3.49987400
 H                 -1.82962300   -7.17976500   -2.78414600
 H                 -0.39319800   -7.28518800   -3.79488500
 H                 -2.76026200   -5.66600500   -4.34537900
 H                 -1.25449600   -5.63059400   -5.25548300
 Ga                 1.96888800   -2.44808300    0.34455700
 C                  3.83578600   -2.54976400   -0.23377400
 C                  4.10636600   -2.69163900   -1.58829300
 C                  5.38418600   -2.89496400   -2.08761600
 C                  6.44866700   -2.97294300   -1.19485800
 C                  6.22210800   -2.83452900    0.17066400
 C                  4.92343600   -2.63469900    0.62402300
 F                  3.10136500   -2.59933400   -2.47905300
 F                  5.61098900   -3.00580500   -3.39999700
 F                  7.68629900   -3.16145700   -1.64910700
 F                  7.25061700   -2.90791800    1.02075800
 F                  4.75215700   -2.52856000    1.95579900
 C                  1.69880700   -1.97820600    2.22106800
 C                  2.26453900   -0.84305600    2.78045100
 C                  2.13716900   -0.51080500    4.12043700
 C                  1.44461300   -1.37903800    4.95882500
 C                  0.89091300   -2.54585400    4.44426100
 C                  1.02617600   -2.82101900    3.08931900
 F                  2.98470400   -0.01673200    2.00627200
 F                  2.68477800    0.59966300    4.61841000
 F                  1.31260400   -1.09391100    6.25622000
 F                  0.22883200   -3.37804500    5.25867500
 F                  0.48178000   -3.96618500    2.63736700
 H                  1.52612000   -0.78903100   -0.55950800
130
ace-Ga(C6F5)2_active
 Si                 0.23339200    0.81953200   -1.90830800
 C                  1.94680900    0.20169300   -1.91360500
 C                  2.32582000   -1.18007300   -1.70222700
 C                  1.62755200   -2.18706700   -0.98681800
 C                  2.25532000   -3.43774000   -0.90229000
 C                  3.51064300   -3.76631300   -1.45682300
 C                  4.17510000   -2.80367900   -2.17508900
 C                  3.56598000   -1.53638200   -2.29585700
 C                  4.35291400   -0.67882800   -3.09230500
 C                  3.93586900    0.62017700   -3.34121000
 C                  2.75222100    1.04146400   -2.74157300
 C                  5.49689400   -2.80863700   -2.89750100
 C                  5.59080900   -1.40005400   -3.54337400
 H                  1.76320900   -4.24206800   -0.35782600
 H                  3.91690700   -4.76400500   -1.31598300
 H                  4.51517500    1.30627800   -3.95132100
 H                  2.44224000    2.07444100   -2.88636200
 H                  5.54312600   -3.60662000   -3.64638000
 H                  6.32132300   -2.98705800   -2.19834400
 H                  5.62574000   -1.44882500   -4.63873500
 H                  6.48983200   -0.85531600   -3.23364900
 Ga                -0.14682700   -2.53690100   -0.18435500
 C                  0.12709800   -3.64480800    1.40489000
 C                 -0.47328800   -4.87586500    1.62080400
 C                 -0.24055100   -5.62854800    2.76640400
 C                  0.62451900   -5.13635100    3.74104900
 C                  1.25177200   -3.90614300    3.55543200
 C                  0.98741800   -3.19701800    2.39446900
 F                 -1.31436300   -5.39421200    0.70616800
 F                 -0.83082700   -6.80940000    2.94772500
 F                  0.85349200   -5.83970700    4.84381400
 F                  2.07292300   -3.42563500    4.49034700
 F                  1.59033600   -1.99995500    2.24210000
 C                 -1.68320000   -3.12429400   -1.24752500
 C                 -3.02047100   -3.07508800   -0.88257200
 C                 -4.03004700   -3.67529700   -1.62245600
 C                 -3.69874900   -4.39246600   -2.76714700
 C                 -2.36901900   -4.48057600   -3.16061700
 C                 -1.39837500   -3.84992100   -2.39463700
 F                 -3.40292700   -2.43127100    0.23390600
 F                 -5.30692300   -3.58516100   -1.24744300
 F                 -4.65156200   -4.97430500   -3.49441800
 F                 -2.04739800   -5.14128400   -4.27584600
 F                 -0.11968500   -3.97211000   -2.80597800
 C                 -0.98346100   -0.26232500   -2.67001200
 C                 -2.39776400   -0.15920500   -2.47295100
 C                 -3.07103500    0.50175000   -1.42060900
 C                 -4.46427000    0.41092000   -1.38713400
 C                 -5.24200900   -0.27092100   -2.35167300
 C                 -4.59388300   -0.89328600   -3.39486600
 C                 -3.18665900   -0.83388000   -3.43058500
 C                 -2.66305400   -1.55761100   -4.52256900
 C                 -1.29231400   -1.66768500   -4.67251100
 C                 -0.46894000   -1.03644300   -3.72562500
 C                 -5.09012300   -1.70586700   -4.56524400
 C                 -3.80158600   -2.10834500   -5.34081100
 H                 -5.01149200    0.87337600   -0.56493000
 H                 -6.32304000   -0.29999800   -2.24838800
 H                 -0.84752200   -2.24073600   -5.48064900
 H                  0.60760500   -1.14383400   -3.83339700
 H                 -5.77649600   -1.12495200   -5.19113900
 H                 -5.64801600   -2.58577900   -4.22713900
 H                 -3.78448300   -1.67610500   -6.34891400
 H                 -3.71545200   -3.19192400   -5.47378500
 Ga                -2.50534300    1.49516200    0.16367500
 C                 -2.97535900    0.40193800    1.70227300
 C                 -4.02064600    0.72905400    2.54514100
 C                 -4.36097600   -0.05689200    3.63992100
 C                 -3.62265300   -1.20987900    3.89735600
 C                 -2.56984300   -1.57456800    3.05798200
 C                 -2.28853800   -0.75293600    1.98368000
 F                 -4.74201800    1.83986100    2.30760200
 F                 -5.36869200    0.26824700    4.44303600
 F                 -3.92330300   -1.97554600    4.93850000
 F                 -1.88829800   -2.68903200    3.31123000
 F                 -1.22736800   -1.08220600    1.15172300
 C                 -2.49948200    3.43052800    0.39180900
 C                 -3.53278700    4.10945600   -0.23888700
 C                 -3.71735700    5.48125400   -0.15760500
 C                 -2.83103900    6.22528500    0.61612600
 C                 -1.78709000    5.58429000    1.27313000
 C                 -1.63744700    4.20712100    1.15193400
 F                 -4.40414900    3.40846100   -0.99265900
 F                 -4.70832900    6.08881300   -0.80992400
 F                 -2.97000100    7.54509900    0.71111200
 F                 -0.93379200    6.30004300    2.00828300
 F                 -0.60095500    3.66889400    1.81137100
 C                 -0.02502200    2.59325900   -1.78119700
 C                  0.88308900    3.47231100   -1.08454400
 C                  2.03165200    3.11721600   -0.33208400
 C                  2.73517000    4.14747400    0.29225800
 C                  2.39250400    5.51645800    0.20985800
 C                  1.30404000    5.87330900   -0.55423700
 C                  0.57163800    4.84713500   -1.18657400
 C                 -0.49698000    5.36869400   -1.94513200
 C                 -1.34603300    4.50395600   -2.61655200
 C                 -1.10670400    3.12776300   -2.50884000
 C                  0.67431900    7.20694300   -0.87297400
 C                 -0.46621800    6.87184800   -1.87639100
 H                  3.60863000    3.89614200    0.89299300
 H                  2.99187100    6.25705400    0.73242400
 H                 -2.18133400    4.86583800   -3.20912400
 H                 -1.79461400    2.44663500   -3.00355300
 H                  1.40012100    7.90830700   -1.29804400
 H                  0.28010900    7.67621800    0.03523200
 H                 -0.25694600    7.28221700   -2.87258000
 H                 -1.43248300    7.28887500   -1.57431900
 Ga                 2.72594100    1.32729000    0.05050200
 C                  1.96469900    0.81535800    1.78267800
 C                  0.62992200    1.06165600    2.01677500
 C                  0.05855000    1.12499300    3.27586600
 C                  0.87614600    0.87551300    4.37736100
 C                  2.22721100    0.60662900    4.19778300
 C                  2.75272800    0.62328600    2.90928100
 F                 -0.16735900    1.26565700    0.90142300
 F                 -1.20797400    1.48061600    3.49634900
 F                  0.35400500    0.91572800    5.59754600
 F                  3.00165400    0.38687500    5.25480000
 F                  4.07521800    0.44105400    2.80103900
 C                  4.59815000    0.83711600   -0.19337300
 C                  5.06093600   -0.41231500    0.19533800
 C                  6.37719700   -0.81574700    0.01453200
 C                  7.27714500    0.05973400   -0.58736100
 C                  6.84773800    1.31859900   -1.00036000
 C                  5.51982000    1.67633200   -0.79964100
 F                  4.21588100   -1.30091100    0.73824000
 F                  6.78372900   -2.03354200    0.38182200
 F                  8.53782400   -0.31386100   -0.78683200
 F                  7.70557600    2.14605900   -1.59996200
 F                  5.13340500    2.88401100   -1.25120900
131
ace-Ga(C6F5)2_He
 Si                 0.59774700    0.14158600   -1.88315900
 C                  0.77399300    1.88902800   -2.27637400
 C                  1.79364500    2.73308700   -1.70995500
 C                  2.70137600    2.41750400   -0.66745900
 C                  3.55745000    3.42429700   -0.22598300
 C                  3.60678700    4.72582300   -0.77463000
 C                  2.77163400    5.02242500   -1.82803600
 C                  1.87248700    4.02870900   -2.26763800
 C                  1.08429800    4.48288500   -3.34482500
 C                  0.12847900    3.64215400   -3.88939900
 C                 -0.02812200    2.36531900   -3.32946500
 C                  2.60984900    6.25748900   -2.67977300
 C                  1.49334600    5.88837200   -3.69971100
 H                  4.24566400    3.20824400    0.58980400
 H                  4.30591300    5.45523200   -0.37489500
 H                 -0.50529700    3.95175700   -4.71498000
 H                 -0.80208400    1.72155900   -3.73913200
 H                  3.54991500    6.50778900   -3.18506000
 H                  2.33773200    7.12939900   -2.07748800
 H                  1.85193800    5.93393600   -4.73464700
 H                  0.64041100    6.57356300   -3.64383400
 Ga                 2.93147300    0.70615500    0.23416900
 C                  1.85005100    0.52712800    1.84889900
 C                  2.49703600    0.60942500    3.07559100
 C                  1.82119400    0.66322800    4.28865700
 C                  0.43089600    0.64421900    4.28520000
 C                 -0.25202000    0.56795800    3.07543100
 C                  0.48053600    0.52335800    1.90464600
 F                  3.83690000    0.69145400    3.12203500
 F                  2.47911800    0.74669800    5.43885800
 F                 -0.25132200    0.70650200    5.42053700
 F                 -1.58395100    0.57187300    3.07934100
 F                 -0.24980900    0.51226800    0.71397000
 C                  4.70469700   -0.10037200    0.36590500
 C                  4.91925300   -1.23036900    1.14331400
 C                  6.16478700   -1.82877700    1.27995900
 C                  7.25384800   -1.28702700    0.60339300
 C                  7.07791300   -0.16214100   -0.19822600
 C                  5.81221800    0.40304800   -0.30183700
 F                  3.89283100   -1.80131900    1.79264900
 F                  6.32860600   -2.91953800    2.03309400
 F                  8.45171700   -1.85503800    0.70514900
 F                  8.11556800    0.34064100   -0.86889100
 F                  5.68618000    1.45913100   -1.12504900
 C                  2.13923500   -0.81043800   -1.62274300
 C                  2.26930300   -2.11915800   -1.01639000
 C                  1.32852700   -2.82115200   -0.22507000
 C                  1.75054800   -4.02531300    0.35426500
 C                  3.02122100   -4.61078000    0.17450600
 C                  3.90663200   -3.97969300   -0.66705700
 C                  3.51840600   -2.75148300   -1.24369800
 C                  4.53476200   -2.24408400   -2.07988800
 C                  4.36262900   -1.02414000   -2.71295200
 C                  3.18719100   -0.31774400   -2.45206700
 C                  5.30127300   -4.33352100   -1.11522400
 C                  5.68972200   -3.20465700   -2.10876800
 H                  1.06405100   -4.57690900    1.00057400
 H                  3.26264900   -5.54489500    0.67354500
 H                  5.12313900   -0.59471400   -3.35774300
 H                  3.07707200    0.67018400   -2.89354600
 H                  5.33073100   -5.32139200   -1.58787700
 H                  5.98625800   -4.37513000   -0.26169500
 H                  5.83522800   -3.58720400   -3.12670700
 H                  6.62525800   -2.70484700   -1.83497300
 Ga                -0.59991700   -2.78998900    0.11407300
 C                 -1.10788900   -2.85400100    1.99314700
 C                 -2.38037600   -3.22647900    2.42285500
 C                 -2.74485000   -3.25457800    3.76314500
 C                 -1.79652600   -2.93640600    4.73188000
 C                 -0.50137000   -2.60267700    4.34593000
 C                 -0.18716600   -2.56260600    2.99500500
 F                 -3.32485200   -3.56933900    1.53792700
 F                 -3.97642000   -3.59174600    4.13500000
 F                 -2.11902300   -2.96744300    6.01675600
 F                  0.41866900   -2.33482600    5.27414300
 F                  1.07781200   -2.24399000    2.67293900
 C                 -1.84157500   -3.59763900   -1.17076000
 C                 -1.38263300   -4.71289700   -1.85852900
 C                 -2.15745100   -5.43866300   -2.75277600
 C                 -3.46914400   -5.03514500   -2.97690900
 C                 -3.97114600   -3.92502900   -2.30656800
 C                 -3.16110900   -3.23419800   -1.41368500
 F                 -0.10827600   -5.11840900   -1.67859900
 F                 -1.66320900   -6.49158400   -3.40503900
 F                 -4.23363000   -5.69218700   -3.84624100
 F                 -5.22478200   -3.52879500   -2.53780200
 F                 -3.71435900   -2.17229700   -0.81573400
 C                 -0.85019700   -0.75984300   -2.45905300
 C                 -2.17366300   -0.20386800   -2.54225000
 C                 -2.72730900    0.84707000   -1.76702900
 C                 -4.03504900    1.24102500   -2.06663200
 C                 -4.84056400    0.66577400   -3.07461100
 C                 -4.31720500   -0.37082800   -3.81276200
 C                 -2.99889700   -0.78544300   -3.53368300
 C                 -2.60808900   -1.85016600   -4.37752000
 C                 -1.34951400   -2.40288100   -4.24040000
 C                 -0.49240700   -1.85254900   -3.27388800
 C                 -4.89084600   -1.21615700   -4.92215800
 C                 -3.72803800   -2.16324800   -5.33433500
 H                 -4.49731200    2.03799600   -1.48362000
 H                 -5.84970300    1.03440900   -3.23653500
 H                 -1.01134500   -3.23012400   -4.85741100
 H                  0.50196700   -2.28223400   -3.17094500
 H                 -5.22837600   -0.59774800   -5.76117300
 H                 -5.76251100   -1.77911700   -4.57320400
 H                 -3.40245300   -1.97896800   -6.36561600
 H                 -4.01346800   -3.21943900   -5.28962400
 Ga                -2.17787000    1.91844200   -0.22329000
 C                 -3.59572800    1.91966600    1.12749300
 C                 -4.14491800    0.80136200    1.73812100
 C                 -5.18185400    0.87567600    2.65750300
 C                 -5.71559800    2.12021300    2.98309600
 C                 -5.20484000    3.26784600    2.38151300
 C                 -4.16494400    3.14080900    1.46978600
 F                 -3.66961800   -0.42445300    1.45953200
 F                 -5.66366300   -0.22511200    3.23549100
 F                 -6.70881800    2.21104800    3.85799600
 F                 -5.72018800    4.46016000    2.67831500
 F                 -3.71436800    4.27488500    0.89452000
 C                 -1.10766700    3.55432500   -0.23614200
 C                 -0.18117200    3.97615000    0.70092400
 C                  0.37651500    5.24805200    0.69109600
 C                 -0.03733000    6.15886200   -0.27521100
 C                 -0.98316800    5.78019600   -1.22357300
 C                 -1.49785300    4.49381000   -1.17764900
 F                  0.20770300    3.15118700    1.69117900
 F                  1.27411800    5.61393700    1.60554900
 F                  0.46599100    7.39189900   -0.29518300
 F                 -1.38920800    6.65743700   -2.14561800
 F                 -2.44499600    4.15496700   -2.07746500
 He                -1.98581100   -0.88966100    0.18272100
125
bip-BPh2_start
 Si                -0.02493800   -0.01839800    1.86608100
 C                 -0.71842700    1.57103500    2.58726900
 C                 -1.72494800    2.35136100    2.06081700
 C                 -2.63387200    2.62729100    0.88137500
 C                 -3.07016200    2.21642300   -0.36450200
 C                 -3.89422300    3.18764300   -1.02222200
 C                 -4.29182400    4.38091100   -0.43459500
 C                 -3.88694800    4.73716600    0.87657400
 C                 -3.05340400    3.84275800    1.49752900
 C                 -2.19365400    3.54383500    2.69227200
 C                 -1.73582900    3.96293200    3.91397800
 C                 -0.72325200    3.15783200    4.49268100
 C                 -0.22725300    2.03340800    3.84896800
 H                 -4.24777200    2.96050400   -2.02533000
 H                 -4.93562600    5.05579200   -0.99364400
 H                 -4.21275400    5.66849800    1.33232900
 H                 -2.08844200    4.86442500    4.40814100
 H                 -0.30329600    3.44199000    5.45474400
 H                  0.58004900    1.48274500    4.32600100
 B                 -3.00512600    0.80078100   -1.02943200
 C                 -2.74767400    0.74359300   -2.57030600
 C                 -3.65162200    0.11232500   -3.44483100
 C                 -3.49755300    0.19632200   -4.82877200
 C                 -2.41053400    0.88524800   -5.36809200
 C                 -1.48140100    1.48910800   -4.51979600
 C                 -1.66379500    1.43149300   -3.14181100
 H                 -0.94310800    1.91808800   -2.49269600
 H                 -0.61990100    2.00872800   -4.92607000
 H                 -2.28379900    0.94626500   -6.44671700
 H                 -4.22463500   -0.27686500   -5.48495400
 H                 -4.50730200   -0.42021700   -3.03579900
 C                 -3.46505100   -0.44701800   -0.22975200
 C                 -3.44758000   -1.73295600   -0.80688900
 C                 -4.00199900   -2.83109000   -0.16190700
 C                 -4.58247400   -2.67117700    1.09657000
 C                 -4.59541500   -1.41674800    1.70665600
 C                 -4.04377400   -0.32281200    1.05036800
 H                 -2.99941600   -1.87359400   -1.78483000
 H                 -3.96281700   -3.81156300   -0.62760500
 H                 -5.01279900   -3.52856700    1.60783800
 H                 -5.02948100   -1.29629900    2.69518400
 H                 -4.07941200    0.65310000    1.52569800
 C                 -1.07506100   -1.41593500    2.55279800
 C                 -1.23440300   -2.67510300    2.01580100
 C                 -0.98650800   -3.59529800    0.83887200
 C                 -0.37691500   -3.76331400   -0.39059200
 C                 -0.78823000   -4.95923700   -1.06551000
 C                 -1.64059500   -5.90153900   -0.50624700
 C                 -2.18904700   -5.73381700    0.79032900
 C                 -1.84801900   -4.56780600    1.42627100
 C                 -2.05197500   -3.67880100    2.61959800
 C                 -2.67813200   -3.49648000    3.82479300
 C                 -2.50183200   -2.21997600    4.41459100
 C                 -1.75649600   -1.22647200    3.79641600
 H                 -0.38593900   -5.14820600   -2.05810900
 H                 -1.88788900   -6.79390400   -1.07634500
 H                 -2.84639700   -6.48276700    1.22416000
 H                 -3.29755100   -4.25382900    4.29804700
 H                 -2.98489000   -2.00199500    5.36423100
 H                 -1.69562600   -0.25420900    4.27965300
 B                  0.83664200   -2.99813400   -1.01679900
 C                  0.80392900   -2.74050800   -2.55829000
 C                  1.83041100   -3.20028000   -3.40409200
 C                  1.72287100   -3.10224500   -4.79145900
 C                  0.59786100   -2.50611200   -5.36251300
 C                 -0.41706400   -2.01111500   -4.54251500
 C                 -0.31784500   -2.14678800   -3.16150300
 H                 -1.12060000   -1.77225300   -2.53472800
 H                 -1.28666200   -1.52586900   -4.97329800
 H                  0.51456200   -2.42178100   -6.44379800
 H                  2.51721600   -3.48959500   -5.42558400
 H                  2.70795000   -3.67449400   -2.97036700
 C                  2.12268800   -2.77643300   -0.17703400
 C                  2.26550200   -3.34494900    1.10572300
 C                  3.46855500   -3.27971000    1.79864300
 C                  4.56694000   -2.64025800    1.22366600
 C                  4.45352000   -2.05240700   -0.03644400
 C                  3.24504900   -2.11722800   -0.71810200
 H                  1.42362700   -3.86446600    1.55403600
 H                  3.55113100   -3.71982100    2.78839300
 H                  5.50899200   -2.58749000    1.76352900
 H                  5.29714200   -1.52729800   -0.47497400
 H                  3.17241600   -1.65423700   -1.69651800
 C                  1.69054400   -0.23136100    2.60031000
 C                  2.87560700    0.26147600    2.09840100
 C                  3.58235400    0.93924200    0.94307900
 C                  3.45878100    1.55458100   -0.28884000
 C                  4.71920500    1.79774100   -0.92695400
 C                  5.94474100    1.52888900   -0.33277900
 C                  6.03607100    0.96674800    0.96552000
 C                  4.83779600    0.67771200    1.56633600
 C                  4.13568800    0.05364800    2.73827300
 C                  4.25614000   -0.58272800    3.94588000
 C                  3.04606900   -1.06967800    4.49990000
 C                  1.83133200   -0.91937800    3.84681500
 H                  4.71052100    2.24334500   -1.91899900
 H                  6.85732500    1.76217400   -0.87614800
 H                  7.00034600    0.77059300    1.42697600
 H                  5.20773400   -0.74165100    4.44631600
 H                  3.07145100   -1.59931300    5.44938200
 H                  0.94533900   -1.35380900    4.30377000
 B                  2.20830100    2.22553400   -0.94946800
 C                  2.04847100    2.07665100   -2.49746400
 C                  2.11890300    0.81229900   -3.10682900
 C                  2.09393000    0.66694500   -4.49020400
 C                  2.03571400    1.79817000   -5.30536800
 C                  1.96689100    3.06672000   -4.72816800
 C                  1.95497800    3.20027200   -3.33964300
 H                  2.18055500   -0.07381900   -2.48353900
 H                  2.12567100   -0.32603100   -4.92639300
 H                  2.03784800    1.69051600   -6.38778300
 H                  1.92106900    3.95204200   -5.35842700
 H                  1.90976500    4.19449700   -2.90088000
 C                  1.34804500    3.22397600   -0.12994100
 C                  0.23009500    3.86630700   -0.69975300
 C                 -0.45103300    4.87652300   -0.03281500
 C                 -0.03447000    5.26497000    1.24072600
 C                  1.05344700    4.63346800    1.84362000
 C                  1.73238100    3.62797200    1.16549600
 H                 -0.10680700    3.57518000   -1.68904600
 H                 -1.31609500    5.34445400   -0.49374200
 H                 -0.56751000    6.05143300    1.76894800
 H                  1.36530200    4.92202800    2.84342000
 H                  2.59159200    3.15894600    1.63604300
 H                 -0.00633000   -0.00414900    0.38057000
125
bip-BPh2_dead-end
 Si                 0.97814000   -0.05862500   -0.88940400
 C                  2.00457700   -1.27769200   -1.86229300
 C                  3.30219200   -1.55487000   -1.49192000
 C                  4.42667600   -1.22252900   -0.54351500
 C                  4.87889600   -0.37164700    0.44107000
 C                  6.20082500   -0.67980000    0.89270000
 C                  6.95687900   -1.72072100    0.37043400
 C                  6.48133100   -2.54738600   -0.68173700
 C                  5.21372300   -2.26514100   -1.12033600
 C                  4.09833500   -2.57146400   -2.09193800
 C                  3.63671100   -3.30953000   -3.15276800
 C                  2.32000600   -3.00562700   -3.58915900
 C                  1.53403100   -2.04763000   -2.96429200
 H                  6.64237700   -0.06330700    1.67360600
 H                  7.95416700   -1.89461400    0.76767400
 H                  7.10289300   -3.33410400   -1.10054400
 H                  4.22061800   -4.08394900   -3.64356100
 H                  1.90327500   -3.55833900   -4.42633000
 H                  0.51999800   -1.88857700   -3.32119700
 B                  4.14909800    0.92227900    0.95489400
 C                  4.40047700    2.23223100    0.14034500
 C                  4.59739300    3.47539000    0.76836900
 C                  4.79665900    4.63888300    0.02607000
 C                  4.77208800    4.58668200   -1.36763900
 C                  4.58269100    3.36288300   -2.01409300
 C                  4.42711000    2.19940100   -1.26645600
 H                  4.59893900    3.52976100    1.85434400
 H                  4.95441300    5.58722000    0.53396700
 H                  4.90831800    5.49512200   -1.94981300
 H                  4.56828100    3.31688900   -3.10040000
 H                  4.29807100    1.24865600   -1.77834000
 C                  3.29315100    0.91479400    2.24571700
 C                  2.40315800    1.96325600    2.55466600
 C                  1.62466600    1.94221800    3.70632300
 C                  1.74826100    0.87882900    4.60119500
 C                  2.62272900   -0.17186900    4.32309800
 C                  3.36565100   -0.16406900    3.14701200
 H                  2.30425100    2.79769200    1.86883000
 H                  0.91375600    2.74089700    3.90105900
 H                  1.14005200    0.85742300    5.50204300
 H                  2.69887100   -1.01135700    5.00936800
 H                  4.01571700   -1.00396300    2.91415200
 C                  0.43520200   -0.86832600    0.71239100
 C                 -0.38751900   -0.34504700    1.69417600
 C                 -1.33564800    0.76594800    2.14232700
 C                 -2.08201600    1.88061600    1.81224100
 C                 -2.79743800    2.43873700    2.92493400
 C                 -2.78001000    1.90474800    4.20369000
 C                 -2.06459700    0.71751600    4.49766000
 C                 -1.37229900    0.17847300    3.44717500
 C                 -0.49007400   -0.93585500    2.99080400
 C                  0.13956900   -2.09865800    3.34100100
 C                  0.96077900   -2.66635500    2.34151600
 C                  1.11604200   -2.06386700    1.10385700
 H                 -3.39998000    3.32845800    2.75112800
 H                 -3.34948200    2.39615000    4.98909100
 H                 -2.08545700    0.27347200    5.48933000
 H                  0.03648900   -2.55876900    4.31905100
 H                  1.50335600   -3.58509600    2.55255800
 H                  1.78541700   -2.53091100    0.38824900
 B                 -2.33917100    2.62407900    0.44675200
 C                 -1.22863700    3.57151300   -0.09463100
 C                 -1.45837900    4.76651100   -0.80360900
 C                 -0.40552600    5.53092700   -1.30169000
 C                  0.91151800    5.10929200   -1.11741600
 C                  1.16922300    3.94731500   -0.39186300
 C                  0.11189000    3.21485200    0.13526100
 H                 -2.47245600    5.12957300   -0.93719400
 H                 -0.61317700    6.45537300   -1.83585400
 H                  1.73862100    5.68794300   -1.52123500
 H                  2.19179400    3.61811200   -0.24348800
 H                  0.32628100    2.33065600    0.72824100
 C                 -3.77590400    2.48544700   -0.15725200
 C                 -4.73797900    1.68663600    0.49443200
 C                 -6.05386500    1.60639800    0.04912800
 C                 -6.44938800    2.32680600   -1.07657400
 C                 -5.51119100    3.08939900   -1.77319700
 C                 -4.19574600    3.15299400   -1.32526200
 H                 -4.44805600    1.12484100    1.37718800
 H                 -6.76740200    0.97773700    0.57553000
 H                 -7.47822800    2.27389600   -1.42568800
 H                 -5.80401700    3.62535800   -2.67330300
 H                 -3.47383300    3.70981500   -1.90958200
 C                 -0.32993500    0.69951000   -1.97717400
 C                 -1.64435200    0.31838200   -2.13619000
 C                 -2.76915600   -0.60466600   -1.71501800
 C                 -3.15131400   -1.68996400   -0.95317700
 C                 -4.55424100   -1.96738100   -1.02145800
 C                 -5.43242000   -1.26802200   -1.83758900
 C                 -4.99765100   -0.19764600   -2.65672400
 C                 -3.66857100    0.11770800   -2.55470700
 C                 -2.54732800    1.01185600   -3.00134200
 C                 -2.16054100    2.07644600   -3.77045200
 C                 -0.80233200    2.46882000   -3.64221100
 C                  0.06445500    1.81305100   -2.78530800
 H                 -4.94372600   -2.78922400   -0.42412700
 H                 -6.48197300   -1.55243000   -1.84915600
 H                 -5.69067300    0.33724400   -3.29837000
 H                 -2.83948900    2.61337100   -4.42774000
 H                 -0.43802300    3.31998300   -4.21144000
 H                  1.08462400    2.18003900   -2.70138500
 B                 -2.24787000   -2.75390800   -0.23840200
 C                 -1.31307500   -3.60994000   -1.15354300
 C                 -1.63451100   -3.72909100   -2.52124600
 C                 -0.94370600   -4.59856000   -3.36265100
 C                  0.11842600   -5.35023400   -2.86324500
 C                  0.48464800   -5.22548000   -1.52252400
 C                 -0.23041000   -4.37837700   -0.68345000
 H                 -2.45944800   -3.14644400   -2.92293600
 H                 -1.22945300   -4.68332500   -4.40865900
 H                  0.66899000   -6.02192800   -3.51773900
 H                  1.33091600   -5.78743600   -1.13486000
 H                  0.06716300   -4.28899400    0.35473400
 C                 -2.54376600   -3.07305300    1.25644600
 C                 -2.20974200   -4.29247400    1.87564800
 C                 -2.51966200   -4.53807200    3.21085500
 C                 -3.18066600   -3.56588900    3.96363500
 C                 -3.54011700   -2.35486300    3.37179300
 C                 -3.22791900   -2.12101100    2.03666900
 H                 -1.72443000   -5.07165800    1.29570000
 H                 -2.25374400   -5.49017400    3.66444900
 H                 -3.42359900   -3.75684200    5.00675400
 H                 -4.05161100   -1.59049000    3.95055300
 H                 -3.49986100   -1.17088200    1.58493300
 H                  1.91221100    1.03567100   -0.51610000
124
bip-BPh2_active
 Si                -0.23802000    0.20782800   -1.55694700
 C                  1.48358300    0.72314200   -1.85497100
 C                  2.65868400    0.02134000   -1.61074500
 C                  3.36633200   -1.11964300   -0.90149900
 C                  3.27339200   -2.21325500   -0.05971100
 C                  4.54762600   -2.75717700    0.30245100
 C                  5.75895600   -2.27968000   -0.18131200
 C                  5.82333000   -1.17746800   -1.06619400
 C                  4.61366500   -0.62323800   -1.39025700
 C                  3.91061300    0.48340300   -2.11437400
 C                  4.04294900    1.59355800   -2.90413800
 C                  2.85311200    2.31769500   -3.16246300
 C                  1.63540300    1.91995200   -2.64904600
 H                  4.56629900   -3.60203200    0.98746700
 H                  6.67927300   -2.76243500    0.13679400
 H                  6.77219900   -0.80434900   -1.43973600
 H                  4.99885300    1.93635800   -3.28554900
 H                  2.89928000    3.22073900   -3.76385600
 H                  0.75802100    2.51878400   -2.87268600
 B                  2.06001000   -3.06711400    0.45801200
 C                  1.81918200   -3.16062700    1.98713300
 C                  1.39350000   -4.37382000    2.56888200
 C                  1.28841600   -4.51864200    3.94962200
 C                  1.59843900   -3.44267700    4.78253900
 C                  2.02079300   -2.23195200    4.23122500
 C                  2.13901400   -2.09625800    2.85202100
 H                  1.17030200   -5.22253900    1.92847700
 H                  0.97477400   -5.46789400    4.37619200
 H                  1.52553500   -3.55181000    5.86196600
 H                  2.27343400   -1.40013800    4.88031800
 H                  2.47998600   -1.15053600    2.43667800
 C                  1.35109900   -4.04671800   -0.51957100
 C                  0.03975100   -4.51320600   -0.30424400
 C                 -0.50729200   -5.52072200   -1.09064700
 C                  0.26175800   -6.11346900   -2.09468300
 C                  1.56078100   -5.66535100   -2.33426700
 C                  2.08726500   -4.62649600   -1.57043300
 H                 -0.55656200   -4.07930300    0.49408100
 H                 -1.52608600   -5.85584300   -0.91405000
 H                 -0.15367600   -6.92213600   -2.69106800
 H                  2.16034400   -6.12520400   -3.11601100
 H                  3.09991100   -4.28027900   -1.76463600
 C                 -0.77003200   -1.47244200   -1.97846900
 C                 -2.07722900   -1.94012500   -1.87467800
 C                 -3.45219500   -1.78350900   -1.26671600
 C                 -4.24556800   -1.10908200   -0.35709900
 C                 -5.60069600   -1.56360000   -0.35277700
 C                 -6.07005600   -2.58527800   -1.17008900
 C                 -5.22735100   -3.27278100   -2.07761400
 C                 -3.92512700   -2.84729300   -2.09168300
 C                 -2.55006700   -3.02109200   -2.67477800
 C                 -1.74814500   -3.69204500   -3.55850400
 C                 -0.39340500   -3.27185600   -3.62572500
 C                  0.08310900   -2.22293500   -2.86841400
 H                 -6.29853500   -1.10983100    0.34727300
 H                 -7.11546000   -2.87371400   -1.09803100
 H                 -5.60574000   -4.07871200   -2.69904200
 H                 -2.10588600   -4.50662900   -4.18116700
 H                  0.28925600   -3.79026800   -4.29057600
 H                  1.12334400   -1.93043800   -2.97198400
 B                 -3.80924500   -0.08793700    0.75359900
 C                 -3.06045200   -0.70188500    1.97151600
 C                 -3.42464400   -0.30597100    3.27471600
 C                 -2.88587900   -0.93189900    4.39844000
 C                 -1.93294900   -1.93780700    4.24093600
 C                 -1.54091500   -2.33396500    2.96067000
 C                 -2.12235900   -1.74423800    1.84430600
 H                 -4.15598700    0.48721800    3.40587200
 H                 -3.20054400   -0.62625100    5.39294700
 H                 -1.49196500   -2.41789700    5.11039200
 H                 -0.79077800   -3.10827400    2.84461300
 H                 -1.83673700   -2.09063200    0.85375800
 C                 -4.26260700    1.39690300    0.76286400
 C                 -5.42222000    1.82807800    0.09054900
 C                 -5.86509100    3.14386600    0.18315100
 C                 -5.12357500    4.07893200    0.90868200
 C                 -3.94367100    3.69143200    1.54396800
 C                 -3.53242600    2.36265400    1.48440300
 H                 -5.99104200    1.11748400   -0.50377100
 H                 -6.78136100    3.44654700   -0.31767200
 H                 -5.46328300    5.10980300    0.97346400
 H                 -3.35158200    4.41895200    2.09271900
 H                 -2.62381000    2.06835600    2.00228900
 C                 -1.49168100    1.52047500   -1.59510200
 C                 -1.27675800    2.82067200   -1.15134400
 C                 -0.35890700    3.80153000   -0.46092000
 C                  0.85976300    4.01353900    0.15794100
 C                  1.04564700    5.37073900    0.56983500
 C                  0.10324500    6.37346600    0.37243400
 C                 -1.13129300    6.12757500   -0.27535700
 C                 -1.32226000    4.83271600   -0.68011800
 C                 -2.22982400    3.85664400   -1.37257400
 C                 -3.40352700    3.65128500   -2.04457400
 C                 -3.63264600    2.33082500   -2.51475200
 C                 -2.73043000    1.31163900   -2.29943500
 H                  1.96803200    5.63246900    1.08330100
 H                  0.32588700    7.37715200    0.72508300
 H                 -1.85631500    6.92069400   -0.43135300
 H                 -4.13056700    4.43727500   -2.22099000
 H                 -4.54667300    2.11458300   -3.05990400
 H                 -2.95593200    0.32841500   -2.69593500
 B                  1.96663000    2.98969200    0.60956000
 C                  1.57214400    2.06533300    1.79815100
 C                  0.29551100    1.48447800    1.90525700
 C                 -0.11540300    0.84277200    3.06514400
 C                  0.72436600    0.80870000    4.17789900
 C                  1.99129700    1.38193100    4.10760800
 C                  2.41512500    1.98531400    2.92377500
 H                 -0.41107400    1.57424800    1.08116700
 H                 -1.09977800    0.40061800    3.12138700
 H                  0.37919300    0.33838900    5.09442100
 H                  2.64881800    1.37078100    4.97362200
 H                  3.39423300    2.45535900    2.89370400
 C                  3.42805400    3.10677900    0.10347300
 C                  4.40138800    2.15028300    0.45392700
 C                  5.72874700    2.28159700    0.05605400
 C                  6.11440600    3.37406400   -0.72084400
 C                  5.16491400    4.32100600   -1.11293000
 C                  3.84098600    4.18066000   -0.71038100
 H                  4.10959700    1.27927300    1.03391600
 H                  6.45815600    1.53056200    0.34636400
 H                  7.15181300    3.48589000   -1.02697000
 H                  5.46126600    5.16571900   -1.72973200
 H                  3.10888300    4.91804800   -1.02896100
125
bip-BPh2_He
 Si                 0.27568600   -0.18032800   -1.60061000
 C                  0.65424500    1.54076300   -2.02277200
 C                  1.90232300    2.14097600   -1.88551300
 C                  3.27103800    2.12577300   -1.24348900
 C                  4.11137900    1.53041700   -0.32113100
 C                  5.40674000    2.13384800   -0.27398200
 C                  5.77984500    3.21435400   -1.06443400
 C                  4.88911100    3.81704900   -1.98619800
 C                  3.64393800    3.24843300   -2.04171300
 C                  2.27309200    3.27976900   -2.65824100
 C                  1.42201900    3.87712400   -3.54878900
 C                  0.12073900    3.31790900   -3.65001700
 C                 -0.25638900    2.21188500   -2.91812500
 H                  6.13298300    1.74873700    0.43828900
 H                  6.78413800    3.61649300   -0.95990700
 H                  5.19028300    4.67003800   -2.58669500
 H                  1.70305500    4.73612500   -4.15076400
 H                 -0.60037300    3.77333100   -4.32042900
 H                 -1.25870400    1.81432900   -3.04517500
 B                  3.77714400    0.44778200    0.76688500
 C                  2.93611200    0.94810500    1.97736700
 C                  3.35865800    0.62720900    3.28326500
 C                  2.73716300    1.18264200    4.40171600
 C                  1.64196500    2.02971900    4.23655800
 C                  1.18966000    2.34382600    2.95339000
 C                  1.85309900    1.83668200    1.84204200
 H                  4.20110800   -0.04582400    3.42093700
 H                  3.09878500    0.94276900    5.39832700
 H                  1.13704600    2.45051200    5.10194900
 H                  0.33147200    2.99559000    2.83110200
 H                  1.52193100    2.13024200    0.84843700
 C                  4.41463300   -0.96757500    0.76688800
 C                  3.81762700   -2.01948900    1.49000400
 C                  4.38659800   -3.28938100    1.53260300
 C                  5.59490500   -3.52702800    0.87722000
 C                  6.20846700   -2.50365400    0.15120000
 C                  5.60929500   -1.25021700    0.07704000
 H                  2.88915300   -1.83906100    2.02404200
 H                  3.89521100   -4.08684500    2.08359500
 H                  6.05713100   -4.50993700    0.92772500
 H                  7.14744900   -2.68993800   -0.36416000
 H                  6.07987800   -0.47131200   -0.51755200
 C                  1.64670000   -1.36921400   -1.60112100
 C                  1.56364200   -2.68532500   -1.15637700
 C                  0.75238300   -3.76174800   -0.47073100
 C                 -0.43063700   -4.10249200    0.15970400
 C                 -0.46941900   -5.47312200    0.56801000
 C                  0.57069200   -6.37097100    0.35986800
 C                  1.76992300   -5.99308500   -0.29102400
 C                  1.82021700   -4.68446900   -0.69204400
 C                  2.62146400   -3.61560800   -1.37567100
 C                  3.77242300   -3.28969800   -2.03937200
 C                  3.86888200   -1.95199900   -2.50506300
 C                  2.86424500   -1.03275500   -2.29509000
 H                 -1.35461800   -5.83123200    1.08889800
 H                  0.45699700   -7.39365900    0.70985700
 H                  2.57576900   -6.70325800   -0.45000400
 H                  4.57650300   -3.99750700   -2.21230200
 H                  4.75967700   -1.64104000   -3.04270800
 H                  2.98989200   -0.03072600   -2.68892900
 B                 -1.63452600   -3.20580700    0.63407700
 C                 -1.34227200   -2.29553000    1.86115400
 C                 -2.26372100   -2.19262500    2.92311100
 C                 -1.93879200   -1.52881700    4.10437900
 C                 -0.69070100   -0.92399600    4.23968400
 C                  0.23570100   -1.00301600    3.20037100
 C                 -0.08076100   -1.69933200    2.04252800
 H                 -3.22819200   -2.68609800    2.84570700
 H                 -2.65732500   -1.49399800    4.91983900
 H                 -0.42755300   -0.39967300    5.15436700
 H                  1.20899900   -0.54280500    3.31041200
 H                  0.67538400   -1.79548700    1.26578300
 C                 -3.06942800   -3.43161200    0.08556900
 C                 -3.37473700   -4.54613200   -0.72149300
 C                 -4.67457500   -4.80579100   -1.14346800
 C                 -5.70910000   -3.94036400   -0.78009000
 C                 -5.43136500   -2.80715800   -0.01576800
 C                 -4.12723500   -2.55609200    0.40130600
 H                 -2.57735700   -5.22350900   -1.01578000
 H                 -4.88577400   -5.68146000   -1.75210400
 H                 -6.72789500   -4.14628400   -1.09957800
 H                 -6.22678900   -2.11660400    0.25014100
 H                 -3.92238800   -1.65214400    0.96773300
 C                 -1.39527300   -0.84607300   -1.88604600
 C                 -2.63587400   -0.25912500   -1.65254500
 C                 -3.47110700    0.80476900   -0.94911700
 C                 -3.51491300    1.89593700   -0.09712500
 C                 -4.84694500    2.29758100    0.24231100
 C                 -5.99155100    1.69914600   -0.26784600
 C                 -5.91935000    0.60133200   -1.15667000
 C                 -4.65121000    0.18141400   -1.45848700
 C                 -3.82854400   -0.84659800   -2.16838200
 C                 -3.84566400   -1.97089400   -2.94975700
 C                 -2.59083100   -2.57944400   -3.19044600
 C                 -1.42342300   -2.05830500   -2.67036000
 H                 -4.96784400    3.12968900    0.93247600
 H                 -6.96401500    2.07956400    0.03341500
 H                 -6.81471200    0.12888400   -1.54947500
 H                 -4.76124400   -2.40653600   -3.33527800
 H                 -2.54289100   -3.48896000   -3.78172900
 H                 -0.48999900   -2.57171000   -2.87993200
 B                 -2.41543300    2.87422600    0.45356400
 C                 -2.23357200    3.00791800    1.99003400
 C                 -2.47636200    1.92509800    2.85740100
 C                 -2.35774800    2.06580600    4.23568200
 C                 -2.01712400    3.30311500    4.78555400
 C                 -1.79163000    4.39863700    3.95132600
 C                 -1.89387200    4.24759300    2.57051200
 H                 -2.74689700    0.95618700    2.44433100
 H                 -2.54087700    1.21530200    4.88450100
 H                 -1.93996600    3.41580900    5.86429800
 H                 -1.54146600    5.36708000    4.37660400
 H                 -1.72961300    5.10921200    1.92944200
 C                 -1.75409400    3.89495100   -0.51477500
 C                 -0.49028400    4.46663100   -0.27021200
 C                 -0.00915900    5.51462800   -1.04683600
 C                 -0.80107100    6.04288000   -2.06890100
 C                 -2.05203900    5.48860000   -2.33908400
 C                 -2.50874300    4.40919400   -1.58650700
 H                  0.11999500    4.08619300    0.54478600
 H                  0.97437500    5.93205300   -0.84733600
 H                 -0.43998700    6.88358500   -2.65629600
 H                 -2.66865300    5.89716100   -3.13591300
 H                 -3.48422100    3.98015500   -1.80437600
 He                -0.79991100    0.74613300    0.78871100
125
bip-Ga(C6F5)2_start
 Si                -0.09672800    0.68016300    1.82293800
 C                  0.83509900    2.29516100    1.74979000
 C                  0.29119900    3.38136200    1.09054900
 C                 -0.89382700    3.90930200    0.32848900
 C                 -2.15040800    3.62603700   -0.14842000
 C                 -2.80619400    4.75224000   -0.72334500
 C                 -2.23656000    6.02018000   -0.76492400
 C                 -0.96241000    6.29426500   -0.20666100
 C                 -0.32091100    5.21408700    0.34201600
 C                  0.84283700    4.69567400    1.14962500
 C                  1.93412900    4.98921800    1.92638000
 C                  2.49605200    3.89727400    2.63775200
 C                  1.97336500    2.61736400    2.56014500
 H                 -3.79929200    4.62446400   -1.14907100
 H                 -2.79400800    6.83255200   -1.22410500
 H                 -0.54994300    7.29902500   -0.21541700
 H                  2.34580400    5.98959200    2.02565900
 H                  3.36211900    4.06755700    3.27145000
 H                  2.44191100    1.84175000    3.15291400
 Ga                -2.98561600    1.87401200   -0.24153100
 C                 -2.39383200    1.03833500   -1.91329400
 C                 -3.27053300    0.71149700   -2.93908300
 C                 -2.84109600    0.35604900   -4.21218300
 C                 -1.48012100    0.37244400   -4.49558800
 C                 -0.57334100    0.74643500   -3.50905800
 C                 -1.05115600    1.07106800   -2.24893100
 F                 -4.60050100    0.74247400   -2.74256800
 F                 -3.71122800    0.02982600   -5.17020300
 F                 -1.04296500    0.05306500   -5.71234400
 F                  0.72733800    0.82661500   -3.81058000
 F                 -0.15304900    1.43191000   -1.31055300
 C                 -4.82614700    1.49480900    0.27624900
 C                 -5.38323400    0.23760700    0.07577200
 C                 -6.66685600   -0.08778900    0.49222900
 C                 -7.43588800    0.88066100    1.13123300
 C                 -6.91778000    2.15541000    1.33409800
 C                 -5.62595400    2.43589300    0.90459200
 F                 -4.66196300   -0.73362200   -0.50158100
 F                 -7.17211500   -1.30995600    0.30225600
 F                 -8.66727200    0.58588800    1.54839800
 F                 -7.66054800    3.07885100    1.95404500
 F                 -5.16524500    3.67986900    1.12806300
 C                 -1.91551200    1.01514800    2.08227500
 C                 -2.72280600   -0.10585400    2.11962500
 C                 -2.81162600   -1.54712800    1.75838300
 C                 -2.17480400   -2.59641500    1.15304000
 C                 -2.95379600   -3.78950800    1.13908000
 C                 -4.21931700   -3.87669300    1.70965400
 C                 -4.82920000   -2.78146700    2.37135700
 C                 -4.09633800   -1.62280300    2.37289500
 C                 -3.98839300   -0.17019200    2.77640000
 C                 -4.47884900    0.90363500    3.46768100
 C                 -3.68521100    2.08988500    3.42648900
 C                 -2.46731900    2.15104800    2.77643200
 H                 -2.55488400   -4.68182500    0.65742800
 H                 -4.75590900   -4.82029900    1.65559700
 H                 -5.81529500   -2.87430100    2.81624600
 H                 -5.41775700    0.88869600    4.01353600
 H                 -4.05204800    2.97772400    3.93357000
 H                 -1.90211600    3.07770500    2.79989900
 Ga                -0.40306300   -2.83624900    0.40393300
 C                 -0.49821800   -3.58928400   -1.39183900
 C                  0.20582400   -4.70507400   -1.82001800
 C                  0.04548400   -5.24426100   -3.09054500
 C                 -0.85845500   -4.65370300   -3.96944600
 C                 -1.58460600   -3.53304800   -3.57520100
 C                 -1.39009800   -3.03283500   -2.29688800
 F                  1.08144600   -5.31151800   -0.99722600
 F                  0.73610300   -6.31889300   -3.48034000
 F                 -1.02270400   -5.15648700   -5.19058200
 F                 -2.44254700   -2.96273000   -4.42456800
 F                 -2.08318900   -1.93654800   -1.94063700
 C                  1.12292500   -3.32298600    1.50869700
 C                  0.87672600   -3.91856200    2.74018400
 C                  1.88751500   -4.43766500    3.53715100
 C                  3.20353500   -4.35841300    3.09474000
 C                  3.48957700   -3.78290600    1.86114700
 C                  2.44659600   -3.28358500    1.09528300
 F                 -0.38577100   -4.03711600    3.18739200
 F                  1.62059200   -4.99913900    4.71977000
 F                  4.19071800   -4.82707300    3.85731000
 F                  4.75044700   -3.73068000    1.43076900
 F                  2.76719800   -2.75846500   -0.09880000
 C                  0.53734000   -0.34081200    3.24150400
 C                  1.88593900   -0.60807900    3.32093700
 C                  3.22837500   -0.42457800    2.66629200
 C                  3.91297900    0.12072700    1.61104500
 C                  5.32026500   -0.12029600    1.65483400
 C                  5.92871000   -0.82836900    2.68197100
 C                  5.19436600   -1.36711400    3.77101200
 C                  3.84305900   -1.14482200    3.73397200
 C                  2.49138400   -1.32823700    4.38704300
 C                  1.74690900   -1.82965400    5.42498200
 C                  0.34888200   -1.59600200    5.34987900
 C                 -0.23131100   -0.87932100    4.31096300
 H                  5.95082500    0.27318300    0.86073100
 H                  7.00509200   -0.97524000    2.65173400
 H                  5.69252000   -1.91615800    4.56470200
 H                  2.17228700   -2.38927100    6.25289400
 H                 -0.29090200   -1.99441600    6.13274200
 H                 -1.30798400   -0.72884100    4.31950700
 Ga                 3.24990500    1.09847200    0.07426100
 C                  3.11934200    0.00824400   -1.55584900
 C                  2.16940800   -0.86858800   -2.03318000
 C                  2.33949200   -1.58635900   -3.20795100
 C                  3.52051800   -1.45377000   -3.92993400
 C                  4.51913100   -0.60056700   -3.46913800
 C                  4.28922900    0.09858300   -2.29371600
 F                  0.99711000   -1.03345600   -1.37823600
 F                  1.37813900   -2.38890400   -3.67340500
 F                  3.69117800   -2.13961700   -5.05823900
 F                  5.66278200   -0.47915200   -4.14618900
 F                  5.27921900    0.90102900   -1.82461200
 C                  3.54388800    2.98515800   -0.31164200
 C                  2.80984400    3.69615400   -1.24877800
 C                  3.04388700    5.03862600   -1.52470500
 C                  4.06182400    5.69987500   -0.84776000
 C                  4.83038900    5.01527700    0.08941300
 C                  4.55989000    3.67631000    0.33192200
 F                  1.82182200    3.09745800   -1.92753700
 F                  2.30665600    5.70010600   -2.42045500
 F                  4.29406600    6.99098800   -1.08478600
 F                  5.80100900    5.65920800    0.74641000
 F                  5.32492000    3.04425600    1.24112400
 H                  0.04813300   -0.16695900    0.60069300
125
bip-Ga(C6F5)2_dead-end
 Si                 0.11079900   -0.53331300   -1.06287000
 C                 -1.05687700   -1.09489500   -2.38115800
 C                 -1.60901100   -2.33786100   -2.21469400
 C                 -1.61412300   -3.53437700   -1.33356000
 C                 -1.02305500   -4.10079000   -0.23505600
 C                 -1.59073400   -5.35939000    0.11481800
 C                 -2.64220800   -5.92477100   -0.60087100
 C                 -3.21101700   -5.31468300   -1.75216800
 C                 -2.66440700   -4.10769700   -2.10530600
 C                 -2.62417700   -2.90160300   -3.03392100
 C                 -3.06995200   -2.22594300   -4.14064900
 C                 -2.49276800   -0.94130500   -4.36250100
 C                 -1.54562200   -0.38369800   -3.51577800
 H                 -1.20428600   -5.90100700    0.97529200
 H                 -3.04066200   -6.88157600   -0.27323400
 H                 -4.02253700   -5.79311200   -2.29218300
 H                 -3.82226800   -2.61282700   -4.82198800
 H                 -2.82958500   -0.36434400   -5.21959200
 H                 -1.17301600    0.61485200   -3.72830500
 Ga                 0.58355500   -3.34063800    0.55455600
 C                  2.24802800   -4.12415500   -0.10555800
 C                  3.21624300   -4.65576600    0.73246600
 C                  4.37618500   -5.25180200    0.25489300
 C                  4.57926900   -5.32519600   -1.12006500
 C                  3.63166300   -4.79992300   -1.99359100
 C                  2.48641700   -4.21922300   -1.46800800
 F                  3.04628700   -4.60861500    2.06922000
 F                  5.29481200   -5.75142800    1.08566400
 F                  5.68789200   -5.88482900   -1.59973200
 F                  3.84373800   -4.85359900   -3.31139800
 F                  1.59498500   -3.70358400   -2.33785700
 C                  0.68751300   -2.44652800    2.28447500
 C                  1.74161300   -1.59887400    2.58987000
 C                  1.90037700   -0.99715500    3.82818500
 C                  0.95744100   -1.25574800    4.81968200
 C                 -0.11427200   -2.10245700    4.55597000
 C                 -0.22411600   -2.68672100    3.29947800
 F                  2.65163600   -1.31065200    1.64087500
 F                  2.92768300   -0.18555600    4.08042100
 F                  1.06821700   -0.67376100    6.01293100
 F                 -1.02764000   -2.32575300    5.50602100
 F                 -1.26904100   -3.50881200    3.08762400
 C                 -0.83918800   -0.19280300    0.50470900
 C                 -0.37739300    0.57410100    1.53876300
 C                  0.68659300    1.50605500    2.00368300
 C                  1.85274900    2.12504900    1.65550600
 C                  2.37135700    2.96031000    2.68490700
 C                  1.75418700    3.10653500    3.92426600
 C                  0.54880400    2.43956800    4.25562100
 C                  0.03818200    1.64127200    3.26374900
 C                 -1.03865300    0.69722500    2.80586000
 C                 -2.19553000    0.02171200    3.09322500
 C                 -2.70357300   -0.77965800    2.04232100
 C                 -2.07260600   -0.87944400    0.79737700
 H                  3.29229900    3.50999300    2.50527800
 H                  2.21095400    3.75851500    4.66409800
 H                  0.08489200    2.56593900    5.22918800
 H                 -2.70886700    0.08019300    4.04768800
 H                 -3.60955800   -1.35423800    2.20135300
 H                 -2.43073300   -1.63655200    0.11041500
 Ga                 2.79640200    1.98194000   -0.02901500
 C                  4.32422100    0.74370700   -0.04195400
 C                  5.43439200    1.30690600    0.57091200
 C                  6.64575600    0.65327800    0.73849500
 C                  6.76398100   -0.64892100    0.26120700
 C                  5.67437100   -1.25556300   -0.35383800
 C                  4.48091900   -0.55594700   -0.48551200
 F                  5.32854100    2.57050000    1.04751600
 F                  7.68194900    1.24246900    1.33848300
 F                  7.91027100   -1.31236200    0.39771300
 F                  5.79132800   -2.50784900   -0.80675700
 F                  3.46296800   -1.22098600   -1.07467400
 C                  3.06792800    3.72600200   -0.86864800
 C                  2.16497800    4.75367900   -0.63513700
 C                  2.30834500    6.02283000   -1.18362800
 C                  3.39351200    6.27877500   -2.01484900
 C                  4.31950600    5.27152700   -2.27490700
 C                  4.13906600    4.02120500   -1.69865400
 F                  1.08061400    4.54339900    0.12966300
 F                  1.41348600    6.98713800   -0.94860500
 F                  3.54724800    7.48358000   -2.56285200
 F                  5.35510000    5.52348200   -3.08193700
 F                  5.04744500    3.07510200   -2.00093400
 C                  1.01189300    0.96911700   -1.69013000
 C                  0.14679800    2.05238800   -1.80866900
 C                 -1.23622600    2.57656800   -1.50961300
 C                 -2.48403000    2.30722600   -0.99564600
 C                 -3.40682300    3.37605800   -1.21399600
 C                 -3.10713300    4.54291900   -1.90252700
 C                 -1.84248500    4.74389900   -2.50526700
 C                 -0.94109600    3.73541800   -2.29526900
 C                  0.39444100    3.16040800   -2.66854800
 C                  1.45990000    3.18003200   -3.53281800
 C                  2.34487100    2.07314200   -3.46180900
 C                  2.14474800    1.01988400   -2.58471500
 H                 -4.41826800    3.28265400   -0.82092400
 H                 -3.87477200    5.30470200   -2.01068100
 H                 -1.62991800    5.62994300   -3.09607900
 H                  1.62848000    3.97964200   -4.24831800
 H                  3.21393900    2.04747900   -4.11263600
 H                  2.84042300    0.19112500   -2.59552500
 Ga                -3.43969500    0.80737500   -0.16875900
 C                 -4.48721100   -0.40126300   -1.31991400
 C                 -4.92345600    0.06842100   -2.54965600
 C                 -5.76327000   -0.65295000   -3.38837600
 C                 -6.20079300   -1.90886000   -2.98935300
 C                 -5.79396500   -2.41763300   -1.76157900
 C                 -4.96622200   -1.65146200   -0.95263000
 F                 -4.53338800    1.28133300   -2.98373800
 F                 -6.13225000   -0.17081700   -4.58054300
 F                 -6.98457200   -2.63343600   -3.78981500
 F                 -6.22306000   -3.62243200   -1.37280200
 F                 -4.64353400   -2.19413500    0.24024900
 C                 -4.50686300    1.56021200    1.31305800
 C                 -5.81871700    1.21403200    1.60257500
 C                 -6.54562000    1.80446900    2.63172500
 C                 -5.94740600    2.79215100    3.40664600
 C                 -4.63447400    3.17265700    3.14494900
 C                 -3.94948300    2.55419000    2.10817000
 F                 -6.45760900    0.27009100    0.88615500
 F                 -7.80668700    1.44318200    2.88684500
 F                 -6.62581500    3.36905000    4.39815000
 F                 -4.05833500    4.11951500    3.89243500
 F                 -2.68116900    2.95380100    1.90130800
 H                  0.98413700   -1.71743600   -0.70282000
124
bip-Ga(C6F5)2_active
 Si                 0.59705600    0.52543800    2.05288400
 C                  0.56158800   -1.12826900    2.79209300
 C                  1.63332300   -2.01152500    2.70171100
 C                  2.95185100   -2.32769800    2.06678600
 C                  3.88723800   -1.92599200    1.14513800
 C                  5.01919700   -2.78312700    1.07701600
 C                  5.15021800   -3.92093100    1.86891700
 C                  4.16846300   -4.30871000    2.81522500
 C                  3.07715800   -3.48251200    2.88998500
 C                  1.74704900   -3.16810400    3.52924900
 C                  0.79700700   -3.49498200    4.45694400
 C                 -0.32795700   -2.62506900    4.53804300
 C                 -0.44935100   -1.50115600    3.75020400
 H                  5.81511300   -2.55266500    0.37443700
 H                  6.04007200   -4.53474600    1.75926800
 H                  4.29725300   -5.19713300    3.42591500
 H                  0.87185000   -4.36092100    5.10810600
 H                 -1.11470600   -2.84999800    5.25221700
 H                 -1.31756200   -0.86720300    3.88555700
 Ga                 3.62493800   -0.42633500   -0.04710900
 C                  2.36616600   -0.88978300   -1.48478500
 C                  3.09221800   -1.27364100   -2.60397700
 C                  2.52682300   -1.72690200   -3.78646700
 C                  1.14053800   -1.80359900   -3.85470300
 C                  0.37648100   -1.43144300   -2.75333600
 C                  1.00340900   -1.02980600   -1.58599800
 F                  4.44429400   -1.21071500   -2.53029700
 F                  3.27218400   -2.07983100   -4.82646500
 F                  0.53548000   -2.20355400   -4.96571900
 F                 -0.95310300   -1.47233400   -2.85091600
 F                  0.18324400   -0.77548500   -0.50089100
 C                  4.86947000    1.01966300   -0.40889600
 C                  4.57479900    2.09465200   -1.23626800
 C                  5.46084400    3.14508900   -1.44561800
 C                  6.70199100    3.12104300   -0.81776000
 C                  7.04059400    2.05224600    0.01039400
 C                  6.12088900    1.03015800    0.19359000
 F                  3.39207900    2.16756200   -1.85780200
 F                  5.13490700    4.17517400   -2.22591200
 F                  7.55842500    4.11990400   -0.99595700
 F                  8.22448200    2.03813700    0.62252600
 F                  6.47038500    0.02310500    1.01489300
 C                  2.17929900    1.37651900    1.79969100
 C                  2.19365000    2.66409300    1.26176100
 C                  1.40257000    3.76439600    0.62348500
 C                  0.16388400    4.16232600    0.17331500
 C                  0.14630300    5.50465800   -0.28985100
 C                  1.26590700    6.33592900   -0.27123200
 C                  2.51208400    5.91495700    0.24850600
 C                  2.54141000    4.61731900    0.69419300
 C                  3.32653300    3.52503100    1.37629300
 C                  4.44666600    3.16710000    2.07874600
 C                  4.44599300    1.86357900    2.65042300
 C                  3.37960600    0.99917300    2.51772200
 H                 -0.78255000    5.91659700   -0.67737400
 H                  1.17102700    7.35055500   -0.64864500
 H                  3.36550100    6.58559400    0.27750100
 H                  5.29297100    3.83175900    2.22295600
 H                  5.31251000    1.53420500    3.21601000
 H                  3.43239900    0.02781700    2.99538000
 Ga                -1.45291200    3.08459200   -0.03769000
 C                 -1.39054900    2.18790600   -1.77823200
 C                 -2.38877000    2.23314800   -2.74747700
 C                 -2.15518300    1.87916600   -4.07327800
 C                 -0.86416300    1.55185100   -4.47864200
 C                  0.17360800    1.54189800   -3.54936000
 C                 -0.12539600    1.83785300   -2.22920400
 F                 -3.62980300    2.62646800   -2.44075700
 F                 -3.13755100    1.89729900   -4.97033500
 F                 -0.61952000    1.24341000   -5.74613900
 F                  1.41878200    1.25966800   -3.94026000
 F                  0.87574000    1.75969100   -1.32655200
 C                 -3.18725500    3.58170700    0.67825800
 C                 -3.37708500    4.76724900    1.37400400
 C                 -4.59956700    5.12759600    1.92692300
 C                 -5.68511500    4.26654300    1.78516100
 C                 -5.53563900    3.06848000    1.09085200
 C                 -4.29392200    2.74915700    0.55736400
 F                 -2.35113300    5.62003600    1.54568500
 F                 -4.74392900    6.26745300    2.60327800
 F                 -6.85966600    4.58524000    2.31615100
 F                 -6.57306800    2.24087100    0.96980300
 F                 -4.17557600    1.56364400   -0.05250000
 C                 -0.87423700    1.58265200    2.27911400
 C                 -2.13996900    1.01245900    2.38651600
 C                 -3.00037400   -0.16310300    2.06971300
 C                 -3.07821700   -1.37546900    1.43735700
 C                 -4.35601600   -1.99166800    1.57909500
 C                 -5.40583100   -1.43191400    2.30107100
 C                 -5.28382700   -0.19003400    2.96566400
 C                 -4.06483400    0.41910100    2.82144300
 C                 -3.18942000    1.59581900    3.16198100
 C                 -3.01173500    2.74741700    3.87776900
 C                 -1.73836700    3.37513800    3.75169200
 C                 -0.71817900    2.83582800    3.00073700
 H                 -4.54213700   -2.95251400    1.10222500
 H                 -6.34924800   -1.96820700    2.35795700
 H                 -6.11285800    0.23370600    3.52389700
 H                 -3.78066700    3.18372800    4.50808900
 H                 -1.56115800    4.31161900    4.27256200
 H                  0.23413300    3.35288000    2.96513300
 Ga                -1.92790600   -2.49534000    0.34300400
 C                 -2.82272500   -2.87381000   -1.33730300
 C                 -3.52619500   -1.86091000   -1.97853500
 C                 -4.26051100   -2.07046800   -3.13447600
 C                 -4.29871200   -3.35416800   -3.67832000
 C                 -3.60162300   -4.39513000   -3.06889900
 C                 -2.87859500   -4.13664000   -1.91038200
 F                 -3.44900000   -0.60628400   -1.50128500
 F                 -4.90648400   -1.07376800   -3.73723500
 F                 -4.99337800   -3.58153300   -4.78554400
 F                 -3.64670800   -5.61623500   -3.59871400
 F                 -2.22115400   -5.16533800   -1.34615700
 C                 -0.72761700   -3.86690400    1.03711000
 C                  0.47444900   -4.26906900    0.48009700
 C                  1.20518500   -5.34775900    0.95770500
 C                  0.70225900   -6.07944600    2.02992000
 C                 -0.52005600   -5.72964100    2.59693400
 C                 -1.20596500   -4.63574300    2.08757700
 F                  0.97580100   -3.60600400   -0.57743400
 F                  2.36447600   -5.69337400    0.40045400
 F                  1.39699900   -7.10008600    2.52384500
 F                 -0.99729300   -6.42525500    3.62986800
 F                 -2.39669000   -4.32611900    2.63827300
125
bip-Ga(C6F5)2_He
 Si                 0.46365600   -0.64941600   -2.15883900
 C                  2.05812000   -1.49063400   -1.97977700
 C                  2.12396600   -2.77085600   -1.43450300
 C                  1.40044700   -3.86879500   -0.71856500
 C                  0.20717900   -4.27877900   -0.16652200
 C                  0.24890800   -5.61095400    0.32922000
 C                  1.37970200   -6.42110300    0.24560100
 C                  2.58010300   -5.98558400   -0.36511300
 C                  2.55113800   -4.70174000   -0.84450600
 C                  3.26826000   -3.60937100   -1.59612900
 C                  4.34691000   -3.23412400   -2.35130800
 C                  4.29866000   -1.92668700   -2.91612100
 C                  3.22271800   -1.08535500   -2.73669100
 H                 -0.63912700   -6.03014300    0.79748200
 H                  1.33392500   -7.42731500    0.65290600
 H                  3.44393100   -6.63884500   -0.43824300
 H                  5.19938600   -3.88153600   -2.53275400
 H                  5.13801100   -1.57855700   -3.51056800
 H                  3.24058100   -0.10670400   -3.20198500
 Ga                -1.41355400   -3.25375400    0.15606300
 C                 -1.26540000   -2.28264200    1.83802800
 C                 -2.16670700   -2.45562600    2.87914300
 C                 -1.93830500   -1.95388800    4.15584400
 C                 -0.73672900   -1.30205300    4.41662000
 C                  0.20922700   -1.14261100    3.40472800
 C                 -0.08883000   -1.61949800    2.13852800
 F                 -3.30581400   -3.13653800    2.68137300
 F                 -2.82639800   -2.11602300    5.13131600
 F                 -0.47753600   -0.83952500    5.63388000
 F                  1.38525500   -0.58399200    3.69623000
 F                  0.80200700   -1.41176100    1.13738200
 C                 -3.19460900   -3.71159700   -0.44637400
 C                 -4.26848100   -2.85869600   -0.21952600
 C                 -5.55595300   -3.14646600   -0.65210400
 C                 -5.78679900   -4.33670700   -1.33825700
 C                 -4.73610600   -5.22007300   -1.57685800
 C                 -3.46445500   -4.89038100   -1.12554300
 F                 -4.07102500   -1.68645000    0.39956900
 F                 -6.56550700   -2.30458200   -0.43329800
 F                 -7.00774400   -4.62474200   -1.77357000
 F                 -4.96282300   -6.35093400   -2.24489800
 F                 -2.47244300   -5.76227100   -1.37757800
 C                 -1.03389200   -1.67578500   -2.30231700
 C                 -2.29645800   -1.09041100   -2.31045200
 C                 -3.13231100    0.09608400   -1.93356400
 C                 -3.17353900    1.32562800   -1.31857600
 C                 -4.47385100    1.91153300   -1.34018400
 C                 -5.58216000    1.31517600   -1.93310800
 C                 -5.50208300    0.05989000   -2.57963400
 C                 -4.26183800   -0.52061900   -2.55452600
 C                 -3.41705800   -1.70235700   -2.94703100
 C                 -3.31611900   -2.88797800   -3.62372500
 C                 -2.04277200   -3.52560100   -3.59086600
 C                 -0.95277900   -2.96443100   -2.96091100
 H                 -4.63105800    2.87969900   -0.86518500
 H                 -6.53762700    1.83109400   -1.89841300
 H                 -6.37466500   -0.39695100   -3.03559900
 H                 -4.14755200   -3.34374700   -4.15254400
 H                 -1.92264600   -4.48617800   -4.08285000
 H                 -0.00320900   -3.48797700   -2.98795700
 Ga                -1.97538500    2.54080300   -0.37150900
 C                 -2.64257500    2.85966200    1.42248000
 C                 -2.81059800    4.14330800    1.92374400
 C                 -3.31144200    4.38835800    3.19589200
 C                 -3.65870300    3.30824100    4.00530800
 C                 -3.50951700    2.00589800    3.53271000
 C                 -3.01029000    1.81195500    2.25421600
 F                 -2.47937200    5.20554000    1.16766800
 F                 -3.46299300    5.62969600    3.65305500
 F                 -4.13206700    3.51972600    5.22643500
 F                 -3.82563100    0.97317200    4.31543600
 F                 -2.84366400    0.54147400    1.83906100
 C                 -0.95055200    3.96058100   -1.22962800
 C                 -1.55973200    4.58698700   -2.30823600
 C                 -1.01598300    5.68699600   -2.95678800
 C                  0.19481200    6.20137900   -2.50247900
 C                  0.82966300    5.61553000   -1.41155300
 C                  0.24145700    4.51976100   -0.79180400
 F                 -2.74078400    4.11741500   -2.75655900
 F                 -1.61955600    6.23667800   -4.01132100
 F                  0.75244400    7.23732000   -3.12137000
 F                  1.98079000    6.12002200   -0.96841800
 F                  0.88413400    4.01746200    0.27424100
 C                  0.38550800    1.02651100   -2.83514400
 C                  1.44906200    1.91859800   -2.74827800
 C                  2.78938900    2.22209800   -2.15405400
 C                  3.77320100    1.79435800   -1.29279200
 C                  4.90869400    2.64973900   -1.26229600
 C                  5.00611500    3.80282800   -2.03803900
 C                  3.98099500    4.21203900   -2.92624700
 C                  2.88224000    3.39353000   -2.95997600
 C                  1.52939100    3.09347900   -3.55530900
 C                  0.55967900    3.42351000   -4.46126100
 C                 -0.56218500    2.54641600   -4.53033500
 C                 -0.65701600    1.40979300   -3.75879900
 H                  5.73900100    2.40462100   -0.60452200
 H                  5.90349400    4.41042100   -1.96010800
 H                  4.08116800    5.11382500   -3.52217900
 H                  0.62098200    4.29159900   -5.11062300
 H                 -1.36459600    2.77453400   -5.22565800
 H                 -1.52175600    0.76845400   -3.88406600
 Ga                 3.59939800    0.36419400    0.00487600
 C                  2.64771000    1.11120200    1.54073000
 C                  1.36744800    1.60736900    1.66856900
 C                  0.94858000    2.28499100    2.80306500
 C                  1.84788800    2.51387500    3.84138900
 C                  3.15494700    2.05036200    3.74327200
 C                  3.51822200    1.37636500    2.58672500
 F                  0.45259600    1.40704400    0.67163000
 F                 -0.29341900    2.75336300    2.92268100
 F                  1.44645800    3.17087000    4.92275100
 F                  4.02193100    2.27056600    4.72631800
 F                  4.80215900    0.96336000    2.46949300
 C                  4.72739600   -1.18845300    0.26692400
 C                  4.39827100   -2.25559500    1.09197400
 C                  5.22339000   -3.36337700    1.24723100
 C                  6.43497300   -3.40792900    0.56404400
 C                  6.80776900   -2.34787700   -0.26010500
 C                  5.95057300   -1.26369800   -0.38526100
 F                  3.24249000   -2.25761900    1.76903000
 F                  4.86946200   -4.38096600    2.03150700
 F                  7.22934300   -4.46506900    0.68638100
 F                  7.96226200   -2.39872600   -0.92418500
 F                  6.33297700   -0.25642500   -1.19130300
 He                -1.26637700   -0.14999800    0.07449700
125
bip-GaPh2_start
 Si                -0.16112300    0.36788000   -1.46298700
 C                 -1.11639900    1.97099300   -1.39987300
 C                 -0.56307600    3.08205600   -0.79801100
 C                  0.63529500    3.62789600   -0.08008300
 C                  1.89916200    3.34285100    0.37241000
 C                  2.55878200    4.47815600    0.93057300
 C                  1.98505000    5.74501600    0.97597000
 C                  0.69370100    6.01070400    0.44906700
 C                  0.04368600    4.92522700   -0.07990500
 C                 -1.14232000    4.38378800   -0.84268300
 C                 -2.29134700    4.63473400   -1.54398400
 C                 -2.87072900    3.51464800   -2.19620000
 C                 -2.31276900    2.24882800   -2.13818400
 H                  3.56232900    4.35311300    1.33449200
 H                  2.54975200    6.56325100    1.41686500
 H                  0.27728700    7.01430300    0.46467900
 H                 -2.75164500    5.61567600   -1.60933500
 H                 -3.78600800    3.65438100   -2.76505600
 H                 -2.80066500    1.44746500   -2.68051600
 Ga                 2.76833700    1.59231600    0.42358400
 C                  2.17954900    0.58856600    1.98093000
 C                  3.16773100    0.17208300    2.89014500
 C                  2.85129400   -0.13746500    4.21402400
 C                  1.53114600   -0.04029400    4.65238800
 C                  0.53386700    0.36482300    3.76603600
 C                  0.86218700    0.68152700    2.45070500
 H                  4.20722400    0.12334000    2.57408300
 H                  3.63524700   -0.44734400    4.90217600
 H                  1.27586600   -0.27804900    5.68220500
 H                 -0.49144000    0.45809600    4.10673300
 H                  0.07293800    1.02585600    1.78635000
 C                  4.63128600    1.51325800   -0.10792400
 C                  5.41644400    0.37022800    0.09584000
 C                  6.74473700    0.32020200   -0.32448300
 C                  7.31767800    1.42765200   -0.95168200
 C                  6.55610100    2.57956100   -1.15581900
 C                  5.22515000    2.61342500   -0.74081300
 H                  4.97402600   -0.51184100    0.55388300
 H                  7.33228500   -0.58161300   -0.16730100
 H                  8.35438500    1.39358300   -1.27922900
 H                  7.00006400    3.44420200   -1.64475400
 H                  4.63695600    3.51198600   -0.91699800
 C                  1.62492000    0.71933800   -1.88482300
 C                  2.54009400   -0.31626900   -1.84636700
 C                  2.83598800   -1.67253800   -1.29195900
 C                  2.37342900   -2.68532500   -0.48826300
 C                  3.32875100   -3.73075000   -0.31145000
 C                  4.58139300   -3.72855600   -0.92032400
 C                  5.01203600   -2.67336600   -1.76363500
 C                  4.11209100   -1.65072000   -1.92572700
 C                  3.80644900   -0.29105500   -2.50508300
 C                  4.19589800    0.78088400   -3.25841600
 C                  3.28011500    1.87177500   -3.30854400
 C                  2.05892400    1.85015900   -2.65954000
 H                  3.07417000   -4.57128700    0.33239400
 H                  5.25442200   -4.56356200   -0.74032600
 H                  5.99669600   -2.68591500   -2.22208500
 H                  5.15568600    0.84087500   -3.76207600
 H                  3.55664400    2.75761200   -3.87401900
 H                  1.39748100    2.70758700   -2.74653800
 Ga                 0.60977100   -2.96672500    0.29821500
 C                  0.59737000   -3.60755400    2.12358700
 C                 -0.21676400   -4.70040200    2.46122600
 C                 -0.18875800   -5.24656500    3.74478400
 C                  0.64642900   -4.69110900    4.71632800
 C                  1.46009400   -3.60272600    4.39618800
 C                  1.44130100   -3.07698900    3.10600500
 H                 -0.88501800   -5.12548800    1.71460500
 H                 -0.82143600   -6.09610500    3.99174900
 H                  0.66123200   -5.10569800    5.72179200
 H                  2.10660800   -3.16315400    5.15168000
 H                  2.07782800   -2.23110100    2.86544400
 C                 -0.88093500   -3.49615200   -0.82159500
 C                 -0.58982700   -3.98590800   -2.10460500
 C                 -1.56778400   -4.60894200   -2.87615300
 C                 -2.86948500   -4.72342100   -2.38826100
 C                 -3.18574300   -4.22433100   -1.12543200
 C                 -2.19386200   -3.63117900   -0.34750700
 H                  0.41588900   -3.87817800   -2.50668600
 H                 -1.32301500   -4.98129700   -3.86768700
 H                 -3.64061900   -5.18791500   -2.99849000
 H                 -4.20384500   -4.28997100   -0.75042400
 H                 -2.45541500   -3.26599700    0.64168500
 C                 -0.91001000   -0.68261200   -2.79484500
 C                 -2.24786400   -0.98665000   -2.70425700
 C                 -3.48909700   -0.83955300   -1.87243700
 C                 -4.02651700   -0.28879200   -0.73553700
 C                 -5.41485600   -0.58735600   -0.57655100
 C                 -6.14171200   -1.33356200   -1.49807800
 C                 -5.55811300   -1.84529500   -2.68746300
 C                 -4.22316400   -1.57746200   -2.84722400
 C                 -2.97428100   -1.70034900   -3.69452500
 C                 -2.36838600   -2.11927600   -4.85261200
 C                 -0.98405000   -1.82596100   -4.96913100
 C                 -0.28070900   -1.14279800   -3.98389200
 H                 -5.93763000   -0.21461200    0.30369500
 H                 -7.19684100   -1.51812800   -1.30983300
 H                 -6.15142800   -2.40660100   -3.40431900
 H                 -2.88900300   -2.65577400   -5.64131600
 H                 -0.45421100   -2.14877100   -5.86216300
 H                  0.77890400   -0.94587000   -4.13231000
 Ga                -3.17867100    0.82587400    0.62930600
 C                 -2.60699800   -0.02731500    2.28425600
 C                 -1.94409500   -1.25070100    2.42934400
 C                 -1.85511400   -1.89266400    3.66074400
 C                 -2.44431500   -1.32049000    4.78809200
 C                 -3.09670100   -0.09360600    4.67997400
 C                 -3.17280300    0.54254000    3.43950100
 H                 -1.45027100   -1.69740900    1.57162500
 H                 -1.32236200   -2.83166900    3.74765800
 H                 -2.37764300   -1.82514500    5.74904000
 H                 -3.54539400    0.36866700    5.55659200
 H                 -3.68362700    1.50081000    3.37166300
 C                 -3.63124200    2.69466500    0.89303000
 C                 -2.80856300    3.48789600    1.70430100
 C                 -3.09870000    4.83141400    1.94047000
 C                 -4.23917600    5.40092400    1.37440300
 C                 -5.07477300    4.62772600    0.56591900
 C                 -4.76219200    3.29088200    0.32168900
 H                 -1.91901600    3.05032000    2.15494500
 H                 -2.43653400    5.43056900    2.56091200
 H                 -4.47547200    6.44648500    1.55941200
 H                 -5.96355000    5.07218200    0.12287800
 H                 -5.41077200    2.70315500   -0.32610100
 H                 -0.21727700   -0.37098800   -0.15840500
125
bip-GaPh2_dead-end
 Si                -1.05206000    0.18836500   -1.07683200
 C                 -2.18575000    1.07272800   -2.24227700
 C                 -3.45779600    1.29095700   -1.77142800
 C                 -4.39061200    1.01491300   -0.63843100
 C                 -4.54620700    0.30539200    0.52577300
 C                 -5.79698900    0.56348000    1.16108500
 C                 -6.73931300    1.44616400    0.64079300
 C                 -6.54667200    2.13904500   -0.58561300
 C                 -5.35228100    1.89369000   -1.21462200
 C                 -4.41741600    2.13976000   -2.38694700
 C                 -4.13850900    2.74846200   -3.58463900
 C                 -2.85073600    2.48486700   -4.13245700
 C                 -1.90606500    1.69766400   -3.49011400
 H                 -6.03502100    0.04882600    2.09037400
 H                 -7.66866600    1.59973100    1.18445600
 H                 -7.31334700    2.80251600   -0.97662200
 H                 -4.83266500    3.40530700   -4.10229700
 H                 -2.58376300    2.94628600   -5.07891100
 H                 -0.92455900    1.58072400   -3.93858400
 Ga                -3.29679700   -1.11785000    1.02682200
 C                 -3.77664500   -2.82903600    0.22099800
 C                 -3.94244100   -3.97048800    1.01797300
 C                 -4.40753300   -5.17095500    0.47726300
 C                 -4.70410900   -5.25047300   -0.88354800
 C                 -4.53724300   -4.12730500   -1.69761400
 C                 -4.09259200   -2.92901600   -1.14121700
 H                 -3.69838000   -3.92345200    2.07797500
 H                 -4.53206800   -6.04453700    1.11312000
 H                 -5.05739400   -6.18580300   -1.31134900
 H                 -4.76718200   -4.18697600   -2.75913100
 H                 -3.98897400   -2.05180500   -1.77933800
 C                 -2.23122500   -1.13488500    2.64066500
 C                 -1.30092400   -2.15778800    2.88377100
 C                 -0.61776600   -2.23999900    4.09420400
 C                 -0.87316000   -1.30406800    5.09660500
 C                 -1.79621100   -0.28159600    4.87854600
 C                 -2.46028000   -0.19646700    3.65549900
 H                 -1.10306300   -2.90258800    2.11694900
 H                  0.11773600   -3.02412000    4.25289300
 H                 -0.34164100   -1.36458500    6.04329200
 H                 -1.98813800    0.45287900    5.65788600
 H                 -3.16507700    0.61599600    3.48793500
 C                 -0.65901200    1.27718600    0.39857400
 C                  0.16619900    0.92487500    1.45433700
 C                  1.20771300   -0.02657800    1.97106400
 C                  1.98950100   -1.11743100    1.68956300
 C                  2.76481600   -1.54150300    2.81096000
 C                  2.74133000   -0.91303900    4.05227600
 C                  1.93549400    0.22299000    4.29620600
 C                  1.17259700    0.63337200    3.23355300
 C                  0.12353200    1.57625900    2.73014700
 C                 -0.74494700    2.59086000    3.00686500
 C                 -1.59653900    2.97976300    1.93798100
 C                 -1.55893000    2.36214900    0.70338700
 H                  3.41851800   -2.40592800    2.69757900
 H                  3.36669900   -1.30288100    4.85209900
 H                  1.91824700    0.70748600    5.26802500
 H                 -0.79527400    3.08538400    3.97159200
 H                 -2.30401600    3.78985800    2.09441400
 H                 -2.24127000    2.69784000   -0.06910500
 Ga                 2.29437700   -2.22552900    0.11567400
 C                  1.18168800   -3.74840300   -0.32115800
 C                  1.81090700   -4.96755600   -0.61434300
 C                  1.07299000   -6.11112800   -0.92429000
 C                 -0.31954500   -6.05051500   -0.94829000
 C                 -0.96682500   -4.85275800   -0.64215800
 C                 -0.21884800   -3.72334600   -0.32267400
 H                  2.89607100   -5.03296300   -0.58615500
 H                  1.58258000   -7.04658100   -1.14526100
 H                 -0.90287600   -6.93379600   -1.19836400
 H                 -2.04909400   -4.80369100   -0.65261000
 H                 -0.74620900   -2.80112800   -0.09444100
 C                  4.20548600   -2.26983600   -0.28060200
 C                  5.06689000   -1.41641600    0.42114200
 C                  6.43784300   -1.39561000    0.16903600
 C                  6.97639900   -2.22960500   -0.81005700
 C                  6.13605600   -3.07954500   -1.53223000
 C                  4.76883000   -3.09705600   -1.26225500
 H                  4.65889800   -0.73837200    1.16659500
 H                  7.08428700   -0.71813500    0.72239800
 H                  8.04400600   -2.21200700   -1.01769800
 H                  6.55085400   -3.72818200   -2.30105200
 H                  4.12534500   -3.74637800   -1.85161900
 C                  0.29172600   -0.77631800   -1.91692800
 C                  1.63476400   -0.46312900   -1.92692100
 C                  2.67580900    0.52711500   -1.50796600
 C                  2.88255800    1.67903900   -0.79715500
 C                  4.23482400    2.12621000   -0.86017600
 C                  5.21255300    1.47291800   -1.60772000
 C                  4.93690000    0.31544500   -2.37997400
 C                  3.64972800   -0.14710500   -2.29418000
 C                  2.60493600   -1.14920500   -2.72920500
 C                  2.24794600   -2.19473400   -3.54044500
 C                  0.87420500   -2.55737800   -3.51801700
 C                 -0.06123200   -1.87866000   -2.75357100
 H                  4.51478700    3.02901400   -0.31971800
 H                  6.22414500    1.87194500   -1.61212200
 H                  5.71313100   -0.16800000   -2.96450900
 H                  2.95180800   -2.72237600   -4.17750000
 H                  0.54382600   -3.40211600   -4.11618800
 H                 -1.09550100   -2.21253800   -2.78175600
 Ga                 1.43032900    2.84288400   -0.20411100
 C                  0.50028300    3.59808100   -1.74789300
 C                  1.06786500    3.40782600   -3.01709000
 C                  0.56729100    4.06130600   -4.14444300
 C                 -0.52056900    4.92346100   -4.02075100
 C                 -1.11058800    5.11749600   -2.77083100
 C                 -0.59533300    4.46778600   -1.65215200
 H                  1.91867100    2.73767700   -3.12809300
 H                  1.02882300    3.90218600   -5.11680400
 H                 -0.91560300    5.43503700   -4.89551800
 H                 -1.96698300    5.78044900   -2.67121500
 H                 -1.06620800    4.63021000   -0.68561300
 C                  1.75300600    3.86246900    1.41097000
 C                  1.09527100    5.06323900    1.70462100
 C                  1.33197100    5.74125900    2.89995400
 C                  2.23812200    5.22208600    3.82675200
 C                  2.91700100    4.03551900    3.54434800
 C                  2.67567000    3.36880800    2.34418200
 H                  0.38931400    5.47961900    0.98968800
 H                  0.81170000    6.67259200    3.11370200
 H                  2.42144800    5.74627400    4.76210100
 H                  3.62878100    3.63072000    4.26062100
 H                  3.19950900    2.43658100    2.13968100
 H                 -1.94166700   -0.88218100   -0.46634600
124
bip-GaPh2_active
 Si                -0.27486700   -0.46565400   -1.83514700
 C                 -2.00527500    0.10674400   -1.89767300
 C                 -2.31484800    1.44725000   -1.68952300
 C                 -1.88624800    2.74322200   -1.07742900
 C                 -0.91321600    3.40086500   -0.35917800
 C                 -1.26359300    4.75740200   -0.08366300
 C                 -2.44600300    5.35528600   -0.51410200
 C                 -3.41151300    4.65299200   -1.27405400
 C                 -3.09880900    3.34390200   -1.53395800
 C                 -3.52125100    2.04197400   -2.16251900
 C                 -4.44027600    1.33856900   -2.89037500
 C                 -4.15560000   -0.04216600   -3.09828200
 C                 -3.01052400   -0.64448900   -2.62102500
 H                 -0.58509300    5.37033400    0.50969800
 H                 -2.63183600    6.39477200   -0.25649400
 H                 -4.32918500    5.13058100   -1.60331700
 H                 -5.36115100    1.77377100   -3.26415500
 H                 -4.87326300   -0.64701800   -3.64456200
 H                 -2.84404800   -1.69918000   -2.81613400
 Ga                 0.88200800    3.02427400    0.33040700
 C                  1.11434400    3.23076500    2.23194400
 C                  2.26026500    3.92122000    2.65907100
 C                  2.44729300    4.24400900    4.00227200
 C                  1.49010500    3.85886200    4.94229300
 C                  0.34593400    3.17071900    4.53342200
 C                  0.15554800    2.87152600    3.18647800
 H                  3.01672400    4.21459500    1.93361000
 H                  3.33445500    4.78759500    4.31761900
 H                  1.63264300    4.09937900    5.99296900
 H                 -0.40014400    2.87501700    5.26566500
 H                 -0.74342700    2.34561800    2.87828200
 C                  2.46184000    3.38601200   -0.73555000
 C                  3.72432500    2.85030000   -0.44343900
 C                  4.86795100    3.28947400   -1.10809800
 C                  4.77085200    4.30771100   -2.05788800
 C                  3.52765300    4.86963500   -2.34923400
 C                  2.38555600    4.40155300   -1.69964800
 H                  3.82355600    2.07817800    0.31586500
 H                  5.83444500    2.85063200   -0.87410100
 H                  5.66310200    4.66688600   -2.56490800
 H                  3.44946200    5.66895900   -3.08253700
 H                  1.41970200    4.83814400   -1.94952300
 C                  0.98380300    0.69430100   -2.40567900
 C                  2.34429700    0.40608900   -2.35743700
 C                  3.42453600   -0.47334500   -1.80670900
 C                  3.71851000   -1.51690700   -0.95751400
 C                  5.10191500   -1.85709100   -0.95829500
 C                  6.05050800   -1.20111600   -1.73993200
 C                  5.71278600   -0.12482600   -2.59747100
 C                  4.38539600    0.21648700   -2.60352300
 C                  3.30156100    1.11230000   -3.14490100
 C                  2.94597000    2.12844900   -3.98591900
 C                  1.56314000    2.47374000   -4.00713200
 C                  0.62309800    1.80362400   -3.25771800
 H                  5.44995600   -2.66027200   -0.31083400
 H                  7.08767700   -1.52145800   -1.68444800
 H                  6.46849600    0.38079500   -3.19089200
 H                  3.65823000    2.66506700   -4.60342200
 H                  1.23731900    3.28866200   -4.64699600
 H                 -0.41855600    2.09634100   -3.33667600
 Ga                 2.57238100   -2.35282500    0.38444100
 C                  2.60046600   -1.37812300    2.05377100
 C                  2.79719400   -2.16830500    3.19852600
 C                  3.07145200   -1.59213300    4.43955200
 C                  3.12528200   -0.20348600    4.55483600
 C                  2.91590300    0.60108300    3.43302100
 C                  2.67746300    0.01293900    2.19484800
 H                  2.73501600   -3.25253100    3.12346400
 H                  3.23175500   -2.22154200    5.31139200
 H                  3.32405000    0.25821800    5.51859100
 H                  2.94302200    1.68013000    3.53017200
 H                  2.52264600    0.65334800    1.32814400
 C                  1.94836700   -4.17613700    0.51370300
 C                  2.58551800   -5.26515000   -0.09578500
 C                  2.11459800   -6.56492200    0.08250900
 C                  0.97723700   -6.79283400    0.86066100
 C                  0.32476400   -5.72181900    1.47030900
 C                  0.81884500   -4.42784600    1.30588000
 H                  3.46357700   -5.10089100   -0.71770900
 H                  2.62974500   -7.40172900   -0.38329600
 H                  0.60466100   -7.80533600    0.99518700
 H                 -0.56078500   -5.89310300    2.07666400
 H                  0.31046800   -3.60222800    1.80157700
 C                  0.05706700   -2.23881000   -1.77781600
 C                 -0.90202600   -3.09761700   -1.25164600
 C                 -2.18817500   -3.20726200   -0.50721200
 C                 -3.19440400   -2.50171200    0.11197400
 C                 -4.22074800   -3.34618300    0.61884500
 C                 -4.20091200   -4.73514400    0.48889200
 C                 -3.15523500   -5.42433600   -0.17465800
 C                 -2.15721000   -4.62327800   -0.66783900
 C                 -0.85983800   -4.51214200   -1.43379400
 C                  0.12230200   -5.11244600   -2.16976500
 C                  1.12518200   -4.24995800   -2.70752300
 C                  1.11047500   -2.88550200   -2.52497800
 H                 -5.06392900   -2.89489700    1.13839100
 H                 -5.02287500   -5.31107000    0.90634400
 H                 -3.16694900   -6.50573400   -0.27159000
 H                  0.16658100   -6.18223500   -2.34357200
 H                  1.92975100   -4.68776100   -3.29125300
 H                  1.89338200   -2.28449000   -2.97364100
 Ga                -3.24347500   -0.57966900    0.48024800
 C                 -2.11038500   -0.07317200    1.96791900
 C                 -0.85129600   -0.62577400    2.23872900
 C                 -0.29803100   -0.57098500    3.51465300
 C                 -1.00319600    0.02946300    4.55661000
 C                 -2.25312300    0.59468800    4.31495000
 C                 -2.79514300    0.54425900    3.03032300
 H                 -0.29378600   -1.13264500    1.44979300
 H                  0.66756500   -1.01736200    3.70965600
 H                 -0.57123200    0.05365200    5.55351500
 H                 -2.81024900    1.06423200    5.12234800
 H                 -3.78488000    0.96456100    2.86558700
 C                 -4.87282300    0.40961100    0.17457100
 C                 -4.97324800    1.76073700    0.53384100
 C                 -6.13168200    2.49131300    0.27472100
 C                 -7.22017200    1.87054900   -0.34020300
 C                 -7.14450000    0.52166700   -0.69288800
 C                 -5.97562500   -0.19568200   -0.44162600
 H                 -4.11963400    2.26237200    0.98537000
 H                 -6.18798100    3.54110500    0.55205700
 H                 -8.12785200    2.43481600   -0.53948300
 H                 -7.99479400    0.03659600   -1.16643400
 H                 -5.92279800   -1.24245400   -0.73502400
125
bip-GaPh2_He
 Si                -0.42937200    0.31761500    1.92505000
 C                 -0.18942100    2.10087500    1.97783000
 C                 -1.16755000    2.94806900    1.47114000
 C                 -2.43094700    3.04923300    0.68749100
 C                 -3.37166400    2.34465900   -0.02782800
 C                 -4.41653600    3.17425000   -0.52313800
 C                 -4.47402200    4.54842400   -0.29045000
 C                 -3.48811100    5.23755800    0.45956600
 C                 -2.47072000    4.45195300    0.93752200
 C                 -1.18989600    4.34976600    1.73253500
 C                 -0.24459800    4.94775700    2.51686900
 C                  0.78631000    4.09913100    3.02371500
 C                  0.82826800    2.74664600    2.77182900
 H                 -5.21294100    2.72181500   -1.11111800
 H                 -5.30696900    5.11363900   -0.70074200
 H                 -3.55539300    6.30845400    0.62601200
 H                 -0.24826700    6.00684100    2.75114500
 H                  1.56349700    4.53842300    3.64244100
 H                  1.62600900    2.15201500    3.20381600
 Ga                -3.29009900    0.46045000   -0.54936300
 C                 -2.06774500    0.14535800   -2.01985800
 C                 -2.62584700   -0.48977600   -3.14391100
 C                 -2.00216900   -0.43820000   -4.39113400
 C                 -0.79130700    0.23596800   -4.52917500
 C                 -0.20887800    0.85575800   -3.42442700
 C                 -0.85288600    0.82281200   -2.19147500
 H                 -3.58225500   -1.00033600   -3.05753100
 H                 -2.46523600   -0.91800900   -5.25033200
 H                 -0.29335100    0.28307100   -5.49383600
 H                  0.72870800    1.38272400   -3.53931400
 H                 -0.41071200    1.35823800   -1.35015600
 C                 -4.85626800   -0.65591700   -0.38065000
 C                 -4.85439000   -1.98266100   -0.83262400
 C                 -5.97191200   -2.80059500   -0.67390800
 C                 -7.12240300   -2.29328700   -0.06812400
 C                 -7.14856100   -0.97042900    0.37791000
 C                 -6.01947600   -0.16646300    0.22770900
 H                 -3.95380300   -2.39881000   -1.27967900
 H                 -5.94799700   -3.83004400   -1.02287400
 H                 -7.99872700   -2.92548800    0.05192900
 H                 -8.04659100   -0.57361200    0.84543700
 H                 -6.04769100    0.85908200    0.59121100
 C                 -2.11183000   -0.37632500    1.84714600
 C                 -2.31519900   -1.71678300    1.52987900
 C                 -1.77487600   -2.94294400    0.85469300
 C                 -0.73025000   -3.50115400    0.15017500
 C                 -0.98947000   -4.85290900   -0.23347800
 C                 -2.15738600   -5.54036700    0.08731900
 C                 -3.19823100   -4.94249500    0.83670100
 C                 -2.97342200   -3.63997100    1.19856700
 C                 -3.50574900   -2.41369700    1.88905600
 C                 -4.50619800   -1.82498300    2.61200200
 C                 -4.32705200   -0.44890300    2.93145400
 C                 -3.20135100    0.25641200    2.56136600
 H                 -0.24222700   -5.38943300   -0.81845400
 H                 -2.26967800   -6.56849400   -0.24685300
 H                 -4.10427900   -5.48795300    1.08214100
 H                 -5.41392600   -2.34448000    2.90065000
 H                 -5.11085800    0.06856700    3.47656300
 H                 -3.11680200    1.30414200    2.83262100
 Ga                 1.08185800   -2.98614200   -0.38803200
 C                  1.46954500   -2.90171800   -2.27667600
 C                  2.70556300   -3.40942300   -2.71357500
 C                  2.97507600   -3.58151300   -4.07062300
 C                  2.00612100   -3.24101700   -5.01564400
 C                  0.77571900   -2.73108700   -4.59960400
 C                  0.50868000   -2.57208600   -3.24153200
 H                  3.46371800   -3.68602300   -1.98399500
 H                  3.93248700   -3.98521900   -4.39110100
 H                  2.20842500   -3.37704600   -6.07524300
 H                  0.02010300   -2.46976800   -5.33476900
 H                 -0.45934800   -2.18745900   -2.93157300
 C                  2.58713100   -3.37558600    0.76894300
 C                  2.47608200   -4.42405200    1.69338100
 C                  3.58708700   -4.88605700    2.39854200
 C                  4.83052200   -4.28307300    2.20653500
 C                  4.96023100   -3.22661100    1.30328300
 C                  3.84912100   -2.79173900    0.58327700
 H                  1.50923700   -4.89585600    1.86178200
 H                  3.48571800   -5.71198000    3.09874200
 H                  5.69865900   -4.63888700    2.75604300
 H                  5.92681100   -2.75386800    1.14984100
 H                  3.97060700   -1.98308800   -0.13488700
 C                  0.88511600   -0.78663900    2.47978400
 C                  2.22929700   -0.43295100    2.44339600
 C                  3.28398100    0.48380300    1.88734300
 C                  3.56716400    1.51436400    1.01717800
 C                  4.94999000    1.87081200    1.01373600
 C                  5.90878400    1.24933800    1.80827000
 C                  5.58450000    0.18258000    2.68167400
 C                  4.26307200   -0.17847100    2.68878000
 C                  3.20921000   -1.10703200    3.22803900
 C                  2.89574200   -2.15420700    4.04949900
 C                  1.53365700   -2.56715600    4.05195100
 C                  0.56924600   -1.92722100    3.30424100
 H                  5.28871800    2.66676200    0.35115000
 H                  6.94040300    1.58588500    1.74680600
 H                  6.34564200   -0.30623900    3.28223200
 H                  3.63002100   -2.66943000    4.65933800
 H                  1.24314700   -3.41275700    4.66852700
 H                 -0.45874700   -2.27175100    3.36124400
 Ga                 2.51959900    2.45449200   -0.34087000
 C                  2.78766800    1.78687500   -2.13478900
 C                  3.09816600    0.45296400   -2.43360100
 C                  3.30578100    0.03563300   -3.74462900
 C                  3.24681300    0.96540400   -4.78443500
 C                  2.98024300    2.30736600   -4.50946300
 C                  2.74376500    2.70886600   -3.19468300
 H                  3.15968100   -0.28336000   -1.63650000
 H                  3.50376600   -1.00969800   -3.95700600
 H                  3.41071000    0.64212600   -5.80943100
 H                  2.94615300    3.03404300   -5.31738100
 H                  2.51033600    3.75179900   -2.99016200
 C                  1.68713100    4.19968900   -0.24019400
 C                  0.54946900    4.46861900   -1.01545300
 C                 -0.01524600    5.74329400   -1.05377500
 C                  0.57453300    6.78352600   -0.33629700
 C                  1.71900100    6.54174000    0.42601500
 C                  2.25902100    5.25753200    0.48038000
 H                  0.09196700    3.67490200   -1.60304800
 H                 -0.90594300    5.92451800   -1.64952700
 H                  0.14820300    7.78291400   -0.37612200
 H                  2.18624600    7.35445300    0.97722000
 H                  3.14305500    5.08227100    1.09112900
 He                 1.19868000   -0.25310800   -0.44015900
137
txn-B(C6F5)2_start
 Si                -0.23383500   -0.39779100   -1.66047400
 C                 -1.09010800   -2.05576200   -1.90293000
 C                 -2.11797300   -2.48163000   -1.04576400
 S                 -2.61650100   -1.43170000    0.29972100
 C                 -4.37212900   -1.72862900    0.26797800
 C                 -5.27108400   -0.66874800    0.49141700
 C                 -6.64491000   -0.94779500    0.40740700
 C                 -7.11112200   -2.23161800    0.14144600
 C                 -6.19884800   -3.26155600   -0.07353500
 C                 -4.82481700   -3.02383000   -0.00765100
 C                 -3.81016900   -4.11476600   -0.21361100
 C                 -2.77349900   -3.70661400   -1.22380200
 C                 -2.44273400   -4.48926000   -2.32900100
 C                 -1.43309200   -4.08842700   -3.20046000
 C                 -0.75099900   -2.89537200   -2.97400700
 H                 -7.35774300   -0.13920100    0.55433900
 H                 -8.17864400   -2.42705800    0.08870600
 H                 -6.55136200   -4.26764000   -0.29077300
 H                 -4.29497500   -5.05040200   -0.50658800
 H                 -3.30171100   -4.29065000    0.74931400
 H                 -2.96085600   -5.43187800   -2.48756500
 H                 -1.16481800   -4.71575800   -4.04620500
 H                  0.04682700   -2.60230500   -3.65079400
 B                 -4.83290100    0.78185600    0.82341000
 C                 -3.74844500    1.09000400    1.90447700
 C                 -3.52090700    0.24566800    3.00261500
 C                 -2.54927800    0.50118800    3.96087500
 C                 -1.75970600    1.64186400    3.84953100
 C                 -1.95251000    2.51618600    2.78391300
 C                 -2.92992700    2.22546800    1.84529300
 F                 -4.27566600   -0.84225400    3.19394300
 F                 -2.37105800   -0.32779200    4.99093800
 F                 -0.84018400    1.90632600    4.76873200
 F                 -1.22532000    3.62788600    2.69465800
 F                 -3.07679300    3.10535800    0.84668000
 C                 -5.53621500    1.94760200    0.04396400
 C                 -5.90603400    3.15780000    0.63967400
 C                 -6.45658000    4.21439800   -0.07055700
 C                 -6.64800700    4.07980000   -1.44367800
 C                 -6.30992800    2.89024900   -2.07790200
 C                 -5.78035500    1.84409700   -1.33078900
 F                 -5.74501200    3.32980400    1.95947600
 F                 -6.80011300    5.35174400    0.53853400
 F                 -7.16046200    5.08778000   -2.14595000
 F                 -6.50057500    2.76511900   -3.39458800
 F                 -5.47605300    0.72751300   -1.99649600
 C                 -1.38481800    1.00086200   -2.14706600
 C                 -1.19050900    2.30407700   -1.66013100
 S                  0.04215900    2.54977400   -0.40661300
 C                  0.54992600    4.20054500   -0.75556600
 C                  1.87692300    4.52466800   -0.43724100
 C                  2.26533300    5.87019200   -0.52627100
 C                  1.39156300    6.82569700   -1.03922900
 C                  0.09924100    6.45740800   -1.41394200
 C                 -0.35378200    5.14838800   -1.24103400
 C                 -1.78511000    4.75906500   -1.49944000
 C                 -1.95365600    3.39041400   -2.10922900
 C                 -2.90692500    3.15352200   -3.10226100
 C                 -3.12977000    1.86978000   -3.59619100
 C                 -2.38313500    0.79962300   -3.10750200
 H                  3.27565500    6.15768800   -0.24254600
 H                  1.71386400    7.85789500   -1.14619400
 H                 -0.58388700    7.20543900   -1.81115400
 H                 -2.31255100    4.77076500   -0.53459400
 H                 -2.27055100    5.51099200   -2.13051200
 H                 -3.49440600    3.98829800   -3.47988700
 H                 -3.89300100    1.70421400   -4.35089900
 H                 -2.56747600   -0.20464700   -3.48274600
 B                  2.96291400    3.46073100   -0.11854800
 C                  3.75258700    3.61397300    1.23162000
 C                  5.14209000    3.71538400    1.30338300
 C                  5.82322100    3.87873300    2.50174200
 C                  5.10008900    3.92665500    3.69100400
 C                  3.71260200    3.82537200    3.66672900
 C                  3.06645900    3.68454300    2.44463500
 F                  5.87488300    3.68158400    0.17651100
 F                  7.15346800    3.99113800    2.52809600
 F                  5.73746600    4.07306400    4.85035900
 F                  3.02375500    3.86172300    4.80819000
 F                  1.73318900    3.56869700    2.46029600
 C                  3.44028600    2.41061700   -1.17223000
 C                  3.32877200    2.64964800   -2.55139000
 C                  4.03742800    1.92321000   -3.50107100
 C                  4.86674400    0.88754200   -3.08911100
 C                  4.95175200    0.56218900   -1.73849900
 C                  4.23877200    1.31242600   -0.81855600
 F                  2.57773100    3.64995700   -3.01777300
 F                  3.96306900    2.23871500   -4.79573700
 F                  5.59391200    0.21870400   -3.98118200
 F                  5.74295600   -0.43929300   -1.34495700
 F                  4.36422100    0.95932800    0.46730600
 C                  1.18526900   -0.41667700   -2.89704100
 C                  2.25584400   -1.30729200   -2.71707200
 S                  2.52337800   -1.93728500   -1.08847100
 C                  2.98725600   -3.61365800   -1.46256100
 C                  2.57938800   -4.66278900   -0.61005700
 C                  2.94629200   -5.97011000   -0.96907500
 C                  3.68286000   -6.22715000   -2.11933000
 C                  4.05509900   -5.17073900   -2.94924800
 C                  3.72370700   -3.85285400   -2.62978500
 C                  4.19156100   -2.69387300   -3.47490900
 C                  3.09959100   -1.69678900   -3.76049000
 C                  2.89079600   -1.13087800   -5.01946300
 C                  1.89430200   -0.17448100   -5.21039600
 C                  1.04321900    0.17220100   -4.16026200
 H                  2.64209200   -6.79725600   -0.33177600
 H                  3.95874200   -7.24587300   -2.37724500
 H                  4.62685000   -5.36637100   -3.85404000
 H                  4.63188300   -3.05511400   -4.40917300
 H                  4.99464300   -2.18436600   -2.92215500
 H                  3.53446100   -1.42068600   -5.84702600
 H                  1.76907000    0.28792700   -6.18551700
 H                  0.23415700    0.87755100   -4.33352600
 B                  1.77273700   -4.40905800    0.69192400
 C                  2.15035100   -3.16561900    1.57107900
 C                  1.18592300   -2.24055800    1.97768500
 C                  1.50942900   -1.01651900    2.54151900
 C                  2.84737700   -0.70882600    2.77320500
 C                  3.84080900   -1.62133200    2.43206000
 C                  3.48006600   -2.82016800    1.82990100
 F                 -0.11179900   -2.49585600    1.76807900
 F                  0.55964900   -0.13772500    2.86910600
 F                  3.17295100    0.45015900    3.33938400
 F                  5.11904400   -1.33233800    2.67728900
 F                  4.46673400   -3.66486400    1.50144100
 C                  0.56813200   -5.31899600    1.09713000
 C                  0.15501000   -5.45965400    2.43087800
 C                 -0.98222300   -6.16038400    2.80622900
 C                 -1.76524300   -6.75669100    1.82152500
 C                 -1.39148000   -6.66001500    0.48607200
 C                 -0.24091200   -5.95898400    0.14462300
 F                  0.87672700   -4.92051500    3.42009700
 F                 -1.33239700   -6.26998100    4.08817100
 F                 -2.86288900   -7.42685200    2.15783600
 F                 -2.14054700   -7.24802000   -0.45132500
 F                  0.05148400   -5.90402100   -1.15420500
 H                  0.19295400   -0.25064600   -0.25074000
137
txn-B(C6F5)2_dead-end
 Si                -0.60353900   -0.26689300   -0.59978500
 C                 -2.00051400   -1.26851100   -1.36529900
 C                 -1.99888200   -2.66968000   -1.28706800
 S                 -0.85510700   -3.46831900   -0.18838200
 C                 -0.26391000   -4.71498600   -1.31006900
 C                  1.11522500   -4.98825700   -1.40931000
 C                  1.51915400   -5.92953800   -2.37249300
 C                  0.59332600   -6.58406100   -3.17863700
 C                 -0.76317000   -6.28201600   -3.06153000
 C                 -1.20940500   -5.34480800   -2.12803200
 C                 -2.66364300   -4.96760200   -1.97753500
 C                 -2.83652700   -3.47298200   -2.06910300
 C                 -3.73905200   -2.84712700   -2.92649900
 C                 -3.81028000   -1.45475600   -2.98057700
 C                 -2.94678000   -0.67409400   -2.21371600
 H                  2.57857800   -6.14814200   -2.48497100
 H                  0.92593300   -7.31512300   -3.91037100
 H                 -1.48809600   -6.77822700   -3.70338600
 H                 -3.00320900   -5.29831100   -0.98217000
 H                 -3.27804100   -5.47910600   -2.72435500
 H                 -4.38726300   -3.45158900   -3.55778800
 H                 -4.51222800   -0.97768400   -3.65721800
 H                 -2.97804400    0.40813900   -2.30854500
 B                  2.17686000   -4.28469400   -0.52926000
 C                  3.55981500   -3.89881200   -1.15789000
 C                  4.77282500   -4.17604600   -0.52373600
 C                  6.00357200   -3.82850200   -1.06490600
 C                  6.03962000   -3.14375600   -2.27679600
 C                  4.85348900   -2.82500700   -2.93154000
 C                  3.64200100   -3.21567400   -2.37407900
 F                  4.77733300   -4.83580000    0.64499600
 F                  7.14132200   -4.14341100   -0.44477200
 F                  7.20637800   -2.79843600   -2.81349300
 F                  4.89361700   -2.15106300   -4.08366600
 F                  2.52628300   -2.86558700   -3.02707300
 C                  1.91117600   -3.93916300    0.97275700
 C                  2.29008000   -2.70794900    1.51689300
 C                  2.02698200   -2.35344600    2.83215100
 C                  1.34937900   -3.24900700    3.65288200
 C                  0.95592700   -4.48817400    3.15604400
 C                  1.24347200   -4.81287100    1.83725400
 F                  2.90844800   -1.79997300    0.75344600
 F                  2.43850500   -1.18533100    3.32225600
 F                  1.10138000   -2.93359500    4.92195500
 F                  0.31962800   -5.34954700    3.95355500
 F                  0.87228800   -6.02771600    1.41048000
 C                 -0.73546800   -0.19894500    1.27562800
 C                  0.00614500    0.68863300    2.07790100
 S                  1.08867300    1.87859500    1.30897100
 C                  2.39647000    1.94742000    2.51518700
 C                  3.73082300    2.13797000    2.09158000
 C                  4.74010200    2.06170100    3.06890300
 C                  4.44341000    1.86132700    4.41368300
 C                  3.11475500    1.73958600    4.80581300
 C                  2.08159200    1.79362800    3.86695000
 C                  0.63734900    1.71119800    4.27051100
 C                 -0.09672800    0.67100800    3.47540300
 C                 -0.86694100   -0.31664800    4.08629900
 C                 -1.59407700   -1.21962400    3.31728200
 C                 -1.56264100   -1.12227200    1.92980100
 H                  5.77654900    2.18670700    2.76541400
 H                  5.24048400    1.80929600    5.15000500
 H                  2.86494400    1.60204200    5.85574000
 H                  0.54398500    1.51505000    5.34256000
 H                  0.16926500    2.68982700    4.07222500
 H                 -0.90634400   -0.36660100    5.17187800
 H                 -2.18543000   -1.99282700    3.79801000
 H                 -2.18464600   -1.79381300    1.34546600
 B                  4.16883800    2.62301900    0.69301900
 C                  5.56473800    2.16779300    0.13273900
 C                  6.49524800    3.06698700   -0.39489900
 C                  7.74104300    2.67573500   -0.86757300
 C                  8.08587600    1.32705900   -0.83589000
 C                  7.18851400    0.39516900   -0.32425900
 C                  5.95682400    0.82625900    0.15363500
 F                  6.21462500    4.37929000   -0.43064000
 F                  8.60726200    3.57118500   -1.34596000
 F                  9.27228000    0.93222500   -1.28829500
 F                  7.51908100   -0.89763000   -0.29242100
 F                  5.12278400   -0.11212200    0.61352300
 C                  3.35194500    3.69120900   -0.11190300
 C                  3.36525800    3.73681500   -1.51116900
 C                  2.76848600    4.75207400   -2.24136000
 C                  2.08594900    5.75997100   -1.56923900
 C                  2.02845400    5.75193900   -0.18146100
 C                  2.66315100    4.73512300    0.52100800
 F                  3.97149200    2.76549100   -2.20883400
 F                  2.82742300    4.77120400   -3.57566300
 F                  1.48715400    6.73103100   -2.25608200
 F                  1.37875300    6.72613400    0.46040700
 F                  2.63560100    4.83059900    1.85478900
 C                 -0.57387800    1.42752300   -1.40351800
 C                 -1.39844500    2.49620700   -1.02552200
 S                 -2.64299000    2.24543900    0.22434400
 C                 -3.93941600    3.24294400   -0.48837900
 C                 -5.27041600    2.77812200   -0.51406400
 C                 -6.24132900    3.60952300   -1.10141300
 C                 -5.91412100    4.85135100   -1.63265300
 C                 -4.58451700    5.26624600   -1.63119300
 C                 -3.58831300    4.47159100   -1.06240900
 C                 -2.13929500    4.87541300   -1.07443400
 C                 -1.29262900    3.75938000   -1.62163900
 C                 -0.42961400    3.91719700   -2.70482400
 C                  0.36777200    2.85682300   -3.13422300
 C                  0.32397300    1.64059400   -2.45943200
 H                 -7.27238500    3.26587500   -1.14373400
 H                 -6.68344000    5.48094300   -2.07105600
 H                 -4.30932600    6.22030100   -2.07570900
 H                 -1.81973900    5.07315900   -0.03817600
 H                 -1.99485800    5.79603700   -1.64713700
 H                 -0.37721100    4.87969300   -3.20880700
 H                  1.03349200    2.98568900   -3.98208100
 H                  0.98244500    0.83238700   -2.77015700
 B                 -5.72186300    1.39468200    0.01324500
 C                 -6.76409300    0.58884600   -0.84173900
 C                 -6.65431300    0.50826900   -2.23428100
 C                 -7.51681200   -0.25260600   -3.01411400
 C                 -8.55957800   -0.94212200   -2.40471500
 C                 -8.72555900   -0.86840700   -1.02429000
 C                 -7.82886600   -0.11927600   -0.27491900
 F                 -5.66714400    1.14180600   -2.87936100
 F                 -7.35412600   -0.32919300   -4.33774300
 F                 -9.40032000   -1.66491900   -3.13923000
 F                 -9.73649000   -1.51596200   -0.44226200
 F                 -8.03570400   -0.07462100    1.04957800
 C                 -5.24284800    0.79805700    1.37429400
 C                 -5.08418400   -0.57799700    1.57645200
 C                 -4.77834300   -1.12690900    2.81068200
 C                 -4.59924000   -0.28591500    3.90466500
 C                 -4.72123300    1.08960700    3.74933400
 C                 -5.03798300    1.60623300    2.49936600
 F                 -5.21939800   -1.43033000    0.55180900
 F                 -4.63290200   -2.44697600    2.95778000
 F                 -4.30656300   -0.79815700    5.09704600
 F                 -4.54331700    1.89385800    4.79934400
 F                 -5.19077200    2.93338000    2.41821000
 H                  0.68638700   -0.89610200   -0.98030000
136
txn-B(C6F5)2_active
 Si                 0.65703900   -2.95700200    1.23022000
 C                 -0.29024400   -4.39196800    0.54408100
 C                 -0.45401000   -3.93151600   -0.75972400
 S                 -0.01590900   -2.20785600   -0.90417100
 C                  1.20735400   -2.41314700   -2.22597100
 C                  2.38700500   -1.66283700   -2.27815100
 C                  3.14694200   -1.84710200   -3.45375200
 C                  2.78043000   -2.72066200   -4.46427900
 C                  1.61119200   -3.46269600   -4.35087300
 C                  0.79330900   -3.31331300   -3.23559900
 C                 -0.52336000   -4.07130100   -3.19876200
 C                 -0.73716100   -4.71325400   -1.86239600
 C                 -1.05162300   -6.04614300   -1.58703400
 C                 -1.02774400   -6.52726100   -0.26932800
 C                 -0.60964200   -5.72790100    0.79915200
 H                  4.05719600   -1.27495200   -3.58579700
 H                  3.40985500   -2.82254700   -5.34371700
 H                  1.31425900   -4.14946200   -5.13896600
 H                 -0.55089300   -4.81047800   -4.00233300
 H                 -1.32578700   -3.35674500   -3.40334200
 H                 -1.29599600   -6.72193500   -2.40264400
 H                 -1.28849900   -7.56581000   -0.08605900
 H                 -0.51610500   -6.14930500    1.79609800
 B                  2.92429100   -0.41664100   -1.38266700
 C                  2.07619800    0.85866500   -1.92736600
 C                  2.48702800    1.49873500   -3.10106300
 C                  1.73690200    2.46549300   -3.75980300
 C                  0.49338900    2.83083000   -3.25461600
 C                  0.03018700    2.21560700   -2.09943700
 C                  0.81810700    1.25417200   -1.47868200
 F                  3.65831500    1.17162700   -3.67341400
 F                  2.19648600    3.03713900   -4.87035300
 F                 -0.24302100    3.75514300   -3.86374900
 F                 -1.15270700    2.56130000   -1.58508700
 F                  0.28356900    0.70339300   -0.35862800
 C                  4.53457400   -0.36124300   -1.33922800
 C                  5.26871700    0.82650300   -1.27719300
 C                  6.65879600    0.87669800   -1.28686700
 C                  7.38551900   -0.30645800   -1.36587700
 C                  6.70386800   -1.51899900   -1.41389600
 C                  5.31446500   -1.52613400   -1.37288900
 F                  4.64215900    2.00368500   -1.20091500
 F                  7.29612000    2.04472500   -1.21322900
 F                  8.71409100   -0.28236400   -1.37403000
 F                  7.38775300   -2.66554400   -1.45657900
 F                  4.74415600   -2.74264700   -1.36394500
 C                  2.49713800   -3.13577900    1.22874300
 C                  3.31683800   -1.99107700    1.25563900
 S                  2.51465300   -0.49954500    0.73815800
 C                  3.54950100    0.79026400    1.41514500
 C                  2.99150600    2.08172500    1.51185800
 C                  3.86062200    3.13174800    1.83836800
 C                  5.19938800    2.90010300    2.14428800
 C                  5.68594700    1.60414200    2.12996000
 C                  4.87918300    0.52314500    1.74543300
 C                  5.53128600   -0.83321300    1.76588900
 C                  4.66134000   -2.04489100    1.60865200
 C                  5.20470500   -3.31310500    1.85983800
 C                  4.44320700   -4.46939800    1.74875300
 C                  3.08181200   -4.38427900    1.45147500
 H                  3.47001600    4.14386000    1.89441100
 H                  5.85257900    3.72680800    2.40731500
 H                  6.72239900    1.40913000    2.39656000
 H                  6.32171400   -0.85526100    1.00631000
 H                  6.05992500   -0.92658600    2.72372100
 H                  6.25551700   -3.38555900    2.13150900
 H                  4.90360200   -5.43801800    1.91917300
 H                  2.47500500   -5.28538300    1.41630200
 B                  1.48843000    2.48012200    1.63766300
 C                  0.98392200    3.81092900    0.98094000
 C                 -0.01964100    4.62480200    1.53641500
 C                 -0.51493800    5.76153100    0.91487800
 C                  0.00438900    6.14742200   -0.31859400
 C                  1.03352100    5.40712000   -0.89102100
 C                  1.51081300    4.28121700   -0.23325500
 F                 -0.52561600    4.35672800    2.74688500
 F                 -1.46700900    6.49128900    1.48985500
 F                 -0.45812000    7.22770700   -0.92670000
 F                  1.55879000    5.78465600   -2.05518700
 F                  2.51751900    3.63883400   -0.83036200
 C                  0.58697700    1.71930600    2.67041200
 C                  1.09571900    1.29967200    3.90745500
 C                  0.28073800    0.96982700    4.98356900
 C                 -1.09959700    1.01567500    4.83547500
 C                 -1.65134200    1.37515600    3.60968900
 C                 -0.80884000    1.69437200    2.55841000
 F                  2.41544400    1.26948000    4.14214100
 F                  0.81320100    0.63009000    6.15959700
 F                 -1.89301700    0.73026100    5.86338600
 F                 -2.97113200    1.47540000    3.48196700
 F                 -1.38414500    2.06444100    1.41506400
 C                  0.00028300   -2.21622100    2.77595400
 C                 -1.39538800   -2.13731200    2.97777400
 S                 -2.45939700   -2.02498700    1.56767800
 C                 -3.86853400   -1.15852800    2.24049700
 C                 -4.63404400   -0.31054400    1.40673400
 C                 -5.66354900    0.42717700    2.02162800
 C                 -5.95619700    0.30073100    3.37525100
 C                 -5.21859500   -0.58581400    4.14945100
 C                 -4.17741500   -1.33306800    3.59097400
 C                 -3.42446300   -2.34583600    4.40804200
 C                 -1.93548700   -2.20947600    4.26627400
 C                 -1.06596500   -2.23427400    5.35944000
 C                  0.31562900   -2.22882800    5.18397700
 C                  0.84671000   -2.24468500    3.89669000
 H                 -6.26068900    1.09671700    1.40888800
 H                 -6.75964300    0.88055100    3.81957200
 H                 -5.44982200   -0.71354300    5.20440200
 H                 -3.70093800   -3.35043300    4.04679100
 H                 -3.71892500   -2.28852200    5.45915800
 H                 -1.48233900   -2.27184500    6.36289500
 H                  0.97531200   -2.23692200    6.04566400
 H                  1.92308200   -2.31102000    3.75981900
 B                 -4.62275600   -0.27663700   -0.13651300
 C                 -5.10708600    0.98854200   -0.92526700
 C                 -4.59131500    2.26142900   -0.66576600
 C                 -4.89650200    3.37211400   -1.44326300
 C                 -5.78579700    3.23458200   -2.50506200
 C                 -6.34960600    1.98995200   -2.78296800
 C                 -5.99534100    0.89847700   -2.00261500
 F                 -3.72410400    2.43747000    0.33536200
 F                 -4.34729300    4.55827300   -1.18280000
 F                 -6.10126400    4.28636400   -3.24923200
 F                 -7.21240700    1.86235800   -3.78936800
 F                 -6.55787900   -0.28244500   -2.30763400
 C                 -4.27121200   -1.53619200   -1.01322000
 C                 -3.64946200   -1.39383400   -2.25827000
 C                 -3.54583000   -2.43128500   -3.17043200
 C                 -4.01128700   -3.69618300   -2.81965800
 C                 -4.60156300   -3.89698400   -1.57714200
 C                 -4.73626600   -2.81997400   -0.70728100
 F                 -3.12658100   -0.21444900   -2.62056100
 F                 -2.99281400   -2.23412100   -4.37267200
 F                 -3.87682800   -4.71123300   -3.66943600
 F                 -5.04433300   -5.10794200   -1.24233200
 F                 -5.38549000   -3.05312800    0.43845800
137
txn-B(C6F5)2_He
 Si                -1.13377800    2.18446400    2.29104000
 C                 -0.40044300    3.84943100    2.63050000
 C                  0.32222500    4.13388200    1.47672500
 S                  0.37370500    2.76507700    0.34301400
 C                 -0.06036000    3.69625700   -1.14821400
 C                 -0.82500000    3.14940700   -2.17596800
 C                 -0.91027500    3.88292600   -3.37470100
 C                 -0.31118400    5.12823400   -3.50898300
 C                  0.42373400    5.65547800   -2.45263600
 C                  0.58541700    4.94577600   -1.26324200
 C                  1.47694000    5.52670900   -0.18331700
 C                  0.88705500    5.36446400    1.18327500
 C                  0.78773700    6.33764300    2.17874500
 C                  0.15134400    6.05672700    3.39579400
 C                 -0.45785300    4.82221100    3.63199300
 H                 -1.47781000    3.47641900   -4.20982500
 H                 -0.40656800    5.68219000   -4.43822600
 H                  0.90795900    6.62296100   -2.55613400
 H                  1.69295200    6.57465000   -0.40415400
 H                  2.43798000    4.99719100   -0.20405100
 H                  1.20486100    7.32668500    2.00598300
 H                  0.10340700    6.83092400    4.15632300
 H                 -0.99312900    4.64196300    4.55990800
 B                 -1.71316400    1.85827500   -2.28838100
 C                 -1.09718000    0.75784000   -3.21830400
 C                 -1.66220900    0.39175600   -4.44162000
 C                 -1.00554900   -0.41667600   -5.36055700
 C                  0.26991400   -0.88807200   -5.06200700
 C                  0.86715800   -0.54950300   -3.85084100
 C                  0.18063000    0.26378700   -2.96419600
 F                 -2.86067900    0.87963200   -4.80109500
 F                 -1.57221300   -0.72531700   -6.52469400
 F                  0.91711900   -1.65176700   -5.93052100
 F                  2.08585700   -1.00681300   -3.56267000
 F                  0.77814000    0.57483400   -1.80003000
 C                 -3.21032500    1.88196900   -1.89016300
 C                 -4.07447900    0.80371600   -2.16725100
 C                 -5.45415800    0.93614500   -2.20346900
 C                 -6.02854600    2.16598400   -1.89435400
 C                 -5.22390300    3.24718600   -1.55418500
 C                 -3.84631400    3.08801600   -1.53678800
 F                 -3.57954700   -0.39718500   -2.45185400
 F                 -6.23930600   -0.08015500   -2.55175400
 F                 -7.34791900    2.29700300   -1.89377700
 F                 -5.78278500    4.41398900   -1.23533100
 F                 -3.13762400    4.16528000   -1.19476700
 C                 -2.91084300    2.18277200    1.82388400
 C                 -3.65707500    1.01070000    1.55297100
 S                 -2.81387000   -0.54002200    1.57533500
 C                 -3.85237200   -1.57343700    0.57525600
 C                 -3.26015700   -2.72575200    0.01629200
 C                 -4.04970900   -3.49999700   -0.84852700
 C                 -5.38508900   -3.18551500   -1.08856400
 C                 -5.95545100   -2.09114400   -0.45016200
 C                 -5.19894100   -1.26763400    0.39150100
 C                 -5.85897800   -0.17063400    1.18434100
 C                 -5.04029800    1.08077200    1.35084100
 C                 -5.66076100    2.33232300    1.40441600
 C                 -4.94597100    3.49708300    1.67347600
 C                 -3.57364700    3.42099500    1.88001800
 H                 -3.61757200   -4.38601000   -1.30639900
 H                 -5.98378400   -3.80345300   -1.75105500
 H                 -7.00873800   -1.86678400   -0.59751500
 H                 -6.83030000    0.07779400    0.74491900
 H                 -6.07232400   -0.56864900    2.19070200
 H                 -6.73654000    2.38806700    1.25055600
 H                 -5.45500300    4.45472700    1.71174100
 H                 -3.00871900    4.32679800    2.08333200
 B                 -1.93098100   -3.36113700    0.50527500
 C                 -1.02127500   -4.12726100   -0.50566100
 C                 -0.43823700   -5.36536400   -0.21015600
 C                  0.31535100   -6.08360200   -1.12909800
 C                  0.52243400   -5.55312300   -2.39980200
 C                 -0.02217800   -4.31569300   -2.73207400
 C                 -0.77993000   -3.63302000   -1.79235400
 F                 -0.63255800   -5.93042700    0.98909400
 F                  0.83429300   -7.26803000   -0.81297000
 F                  1.23712000   -6.22427000   -3.29089600
 F                  0.19214700   -3.80070300   -3.94392300
 F                 -1.25991100   -2.43275100   -2.15195000
 C                 -1.59171900   -3.38454200    2.03741000
 C                 -2.58595600   -3.54480300    3.01325500
 C                 -2.30510100   -3.62875600    4.37086500
 C                 -0.98461700   -3.55826200    4.79720300
 C                  0.03669400   -3.39534500    3.86734500
 C                 -0.27860500   -3.31088000    2.51940600
 F                 -3.87270000   -3.66690700    2.66687900
 F                 -3.28426000   -3.77441200    5.26471300
 F                 -0.69686300   -3.64714000    6.09280900
 F                  1.30294000   -3.33842000    4.28328000
 F                  0.73997400   -3.14963300    1.66869900
 C                 -0.57042900    0.88381000    3.46741400
 C                  0.76966300    0.57785000    3.77385500
 S                  2.08457000    1.11325600    2.70904500
 C                  3.20667100   -0.27452500    2.86797600
 C                  3.95660900   -0.72390800    1.76100300
 C                  4.76037100   -1.86376200    1.95634000
 C                  4.85188700   -2.50170300    3.18864500
 C                  4.12501700   -2.00974200    4.26462100
 C                  3.30237800   -0.89004900    4.11741700
 C                  2.53709200   -0.32918300    5.28257500
 C                  1.09023200   -0.11461300    4.94841500
 C                  0.06304900   -0.54240500    5.79050200
 C                 -1.26815700   -0.25733600    5.50127400
 C                 -1.58233000    0.46286400    4.35383600
 H                  5.34522300   -2.24150400    1.12250000
 H                  5.48717200   -3.37441500    3.30812900
 H                  4.19015400   -2.49289300    5.23638300
 H                  2.97260900    0.65027900    5.54267600
 H                  2.63885400   -0.97529000    6.15799300
 H                  0.31605200   -1.09123200    6.69372200
 H                 -2.05794100   -0.58878500    6.16917200
 H                 -2.62302100    0.69876400    4.14909400
 B                  4.15153600   -0.00454200    0.40188700
 C                  4.41349800   -0.88573900   -0.86573400
 C                  3.65582000   -2.03132100   -1.13241800
 C                  3.93296100   -2.88890900   -2.18650600
 C                  5.00354300   -2.61104100   -3.03100000
 C                  5.78311500   -1.47844300   -2.80972200
 C                  5.47321300   -0.64073300   -1.74602400
 F                  2.58646500   -2.32019400   -0.37944800
 F                  3.17273600   -3.96237300   -2.41071600
 F                  5.27602600   -3.41943200   -4.04640200
 F                  6.81366400   -1.21458800   -3.61057500
 F                  6.27311200    0.41949300   -1.55639200
 C                  4.30763200    1.55204300    0.29221700
 C                  3.97008300    2.24966300   -0.87541500
 C                  4.24410700    3.59601100   -1.05939100
 C                  4.87769100    4.30716100   -0.04242500
 C                  5.22677600    3.66367300    1.13952400
 C                  4.94037200    2.31047900    1.28739900
 F                  3.36316500    1.61941000   -1.88581800
 F                  3.90044200    4.22037200   -2.18884500
 F                  5.13271200    5.60252300   -0.19951700
 F                  5.83427000    4.34378000    2.10981000
 F                  5.35485800    1.74080300    2.42255800
 He                 0.20236500   -0.81309500    0.37809000
137
txn-B(C6F5)2_Kr
 Si                 0.93320000    2.44919400   -2.13604700
 C                  2.71701500    2.52940100   -1.69501400
 C                  3.52936400    1.37788800   -1.54828700
 S                  2.71701100   -0.17891700   -1.46893200
 C                  3.93370700   -1.25017800   -0.78154100
 C                  3.45033300   -2.48999300   -0.31365600
 C                  4.35233100   -3.30730400    0.38568300
 C                  5.69216400   -2.94758900    0.52603200
 C                  6.15103700   -1.77264100   -0.05732500
 C                  5.28009800   -0.90164400   -0.72382800
 C                  5.81389900    0.27719000   -1.50063700
 C                  4.92337300    1.49384200   -1.50210400
 C                  5.48333500    2.77538600   -1.55837200
 C                  4.70148100    3.92173600   -1.67926100
 C                  3.31833900    3.79657200   -1.75358100
 H                  4.00835200   -4.25929400    0.78179400
 H                  6.37968300   -3.59524200    1.06173700
 H                  7.20617700   -1.51640200   -0.00041900
 H                  5.93862300   -0.04592100   -2.54713700
 H                  6.81181300    0.54498300   -1.14166600
 H                  6.56639100    2.86990700   -1.51537000
 H                  5.16700400    4.90130800   -1.71235200
 H                  2.69985300    4.68376400   -1.86293200
 B                  2.13677900   -3.18542200   -0.76741000
 C                  1.37954800   -4.08612500    0.26451300
 C                  0.96362200   -5.38903600   -0.02131200
 C                  0.28169500   -6.18265400    0.89034000
 C                 -0.02261600   -5.66344500    2.14703600
 C                  0.36535700   -4.36721800    2.47120000
 C                  1.06068900   -3.61028900    1.53849700
 F                  1.24388300   -5.92750500   -1.21739800
 F                 -0.08127300   -7.42572400    0.58106600
 F                 -0.67321800   -6.40447800    3.03280100
 F                  0.07351500   -3.86607700    3.67334600
 F                  1.38828800   -2.35673400    1.89267700
 C                  1.64756000   -3.15042700   -2.25847900
 C                  0.30730100   -3.36429500   -2.61930000
 C                 -0.12953800   -3.40299700   -3.93528300
 C                  0.78441900   -3.21834600   -4.96497000
 C                  2.12179700   -2.99271900   -4.66547800
 C                  2.52878000   -2.97128800   -3.33867100
 F                 -0.63032800   -3.55545200   -1.68586300
 F                 -1.40698800   -3.64532800   -4.22547400
 F                  0.38044500   -3.27220600   -6.23054700
 F                  3.00001800   -2.80371200   -5.65238500
 F                  3.84123700   -2.81067500   -3.13795000
 C                  0.48944500    1.16241200   -3.38468900
 C                 -0.81490200    0.74803400   -3.71694700
 S                 -2.18717100    1.13249200   -2.65971700
 C                 -3.14761300   -0.37396200   -2.83853700
 C                 -3.84903500   -0.93749900   -1.74855700
 C                 -4.53722200   -2.14228100   -1.98491800
 C                 -4.57526700   -2.73954300   -3.23883900
 C                 -3.89973200   -2.14236100   -4.29425300
 C                 -3.18146300   -0.95915700   -4.10633000
 C                 -2.48145400   -0.28835000   -5.25495400
 C                 -1.06365300    0.06231700   -4.91234000
 C                 -0.00022300   -0.22608100   -5.76748800
 C                  1.29665200    0.17311000   -5.45756600
 C                  1.53908300    0.86346600   -4.27632800
 H                 -5.07963600   -2.60174300   -1.16293700
 H                 -5.12558300   -3.66318200   -3.39094200
 H                 -3.92034300   -2.59411800   -5.28276200
 H                 -2.51620300   -0.91802200   -6.14823800
 H                 -3.01880600    0.64519500   -5.49157000
 H                 -0.19816800   -0.75269800   -6.69694400
 H                  2.11653200   -0.05176200   -6.13283600
 H                  2.55480500    1.17558400   -4.05114400
 B                 -4.13255300   -0.27408900   -0.37959500
 C                 -4.33225200   -1.15957200    0.89758900
 C                 -5.26808400   -0.84118100    1.89290300
 C                 -5.42964700   -1.57982300    3.05590100
 C                 -4.62648500   -2.69801500    3.26814000
 C                 -3.69397000   -3.06623300    2.30481900
 C                 -3.57454000   -2.31430800    1.14392800
 F                 -6.08397800    0.21082500    1.73464900
 F                 -6.33815600   -1.23346300    3.96542100
 F                 -4.75571200   -3.41029800    4.37776400
 F                 -2.92648100   -4.13996100    2.49813800
 F                 -2.66352500   -2.74161500    0.26111700
 C                 -4.37040400    1.27720700   -0.28409000
 C                 -5.03242600    1.99738700   -1.28728300
 C                 -5.31601100    3.35544700   -1.18318700
 C                 -4.95643500    4.03917900   -0.02785000
 C                 -4.31680400    3.36025900    1.00581900
 C                 -4.02860500    2.01333000    0.85582600
 F                 -5.47783100    1.38498400   -2.38891400
 F                 -5.94027200    3.99924600   -2.16773100
 F                 -5.22622400    5.33666300    0.09490500
 F                 -3.99506900    4.00855600    2.13098500
 F                 -3.40813200    1.41731500    1.87869400
 C                  0.07182100    4.06503500   -2.39375000
 C                 -0.59599800    4.27909600   -1.18926100
 S                 -0.57012900    2.84094700   -0.14191800
 C                 -0.16955900    3.67598600    1.41801400
 C                  0.56108000    3.03947200    2.42392200
 C                  0.59730500    3.66539100    3.68428400
 C                  0.00552500    4.90398800    3.90048800
 C                 -0.67924700    5.52390600    2.86478100
 C                 -0.80914200    4.91581100    1.61316400
 C                 -1.68090200    5.61227200    0.58586400
 C                 -1.17386700    5.47992100   -0.81478800
 C                 -1.16553000    6.48854900   -1.78228500
 C                 -0.60502200    6.27213200   -3.04696500
 C                  0.03387300    5.07022400   -3.36179900
 H                  1.12714700    3.18346000    4.50335400
 H                  0.06749400    5.37681800    4.87621500
 H                 -1.15634200    6.48658700    3.02911600
 H                 -1.78555100    6.66669000    0.85497600
 H                 -2.68834100    5.18646400    0.64773600
 H                 -1.60116600    7.45676800   -1.54687600
 H                 -0.63433000    7.07220200   -3.78115400
 H                  0.52291100    4.94188300   -4.32324300
 B                  1.53852900    1.81189400    2.45704100
 C                  1.11355800    0.67105300    3.44654300
 C                 -0.17952000    0.14687200    3.38850600
 C                 -0.66572400   -0.78982200    4.28712800
 C                  0.15192000   -1.21462400    5.32918100
 C                  1.44194700   -0.70209400    5.44665800
 C                  1.89614100    0.22078600    4.51444600
 F                 -1.00879200    0.54800600    2.41581600
 F                 -1.90334700   -1.27316500    4.16637900
 F                 -0.29644700   -2.09445300    6.21188300
 F                  2.21804800   -1.08719100    6.45746300
 F                  3.12083000    0.73151500    4.71396300
 C                  2.99165400    1.93883000    1.91865000
 C                  3.93134500    0.89834700    2.05299100
 C                  5.30097500    1.10732900    2.02198000
 C                  5.78794100    2.38828100    1.78097600
 C                  4.90528800    3.43969000    1.56803400
 C                  3.53961600    3.20011700    1.61408800
 F                  3.52401500   -0.35022900    2.26597600
 F                  6.15708400    0.11552300    2.25459300
 F                  7.09626700    2.59694000    1.71590400
 F                  5.37696200    4.66177400    1.32264000
 F                  2.75769500    4.26228300    1.40601900
 Kr                -0.45155600   -0.77053900   -0.27286800
137
txn-Ga(C6F5)2_start
 Si                -0.27826200   -0.43995100    2.07843600
 C                 -1.54868200    0.63048800    2.98770700
 C                 -2.84553500    0.89200900    2.51029800
 S                 -3.16753000    0.78312300    0.76763900
 C                 -4.88616600    0.33806200    0.75518300
 C                 -5.20745200   -0.52783500   -0.29168000
 C                 -6.55107000   -0.87024800   -0.43485300
 C                 -7.49434700   -0.38732700    0.47855500
 C                 -7.10761100    0.41196500    1.55696100
 C                 -5.77463500    0.80541500    1.71170600
 C                 -5.28510600    1.67111000    2.83846000
 C                 -3.87973800    1.37767900    3.32874600
 C                 -3.56693000    1.64890100    4.66388100
 C                 -2.27574700    1.48344100    5.15085100
 C                 -1.28185200    0.96923500    4.32230300
 H                 -6.86833300   -1.53443100   -1.23522400
 H                 -8.53972900   -0.66597500    0.37256400
 H                 -7.84861400    0.73833700    2.28381100
 H                 -5.97307600    1.59449900    3.68750900
 H                 -5.33484300    2.71998300    2.52215300
 H                 -4.35016100    2.02510800    5.31834500
 H                 -2.04565900    1.73901200    6.18155900
 H                 -0.28936100    0.80465300    4.72952100
 Ga                -3.48181200   -1.16624100   -0.98156600
 C                 -2.70993900   -0.34397700   -2.56813400
 C                 -3.35155100   -0.70538900   -3.73984700
 C                 -3.01799400   -0.19128300   -4.98323300
 C                 -1.99088500    0.74675500   -5.05043800
 C                 -1.31861900    1.13020900   -3.89469200
 C                 -1.68803000    0.58020100   -2.67389200
 F                 -4.35404800   -1.61341000   -3.65590000
 F                 -3.65622000   -0.56543600   -6.09508000
 F                 -1.64002700    1.26711800   -6.22515300
 F                 -0.32022200    2.01391500   -3.98582400
 F                 -1.00874600    0.97031500   -1.58090500
 C                 -3.08386300   -2.97504500   -0.38685900
 C                 -2.46595700   -3.90508900   -1.21098900
 C                 -2.40404400   -5.25683400   -0.89635400
 C                 -3.00043700   -5.70396400    0.27791000
 C                 -3.62660900   -4.80297100    1.13225800
 C                 -3.64925700   -3.45904900    0.78786700
 F                 -1.91354600   -3.51778700   -2.37050100
 F                 -1.78603000   -6.13297100   -1.69578000
 F                 -2.95325400   -6.99876800    0.59886600
 F                 -4.20288200   -5.24993800    2.25240500
 F                 -4.25977400   -2.61991400    1.63857700
 C                 -0.80407800   -2.22383200    2.39688800
 C                 -0.23348400   -3.34062500    1.76327900
 S                  0.67224900   -3.15604900    0.23901100
 C                  1.89427100   -4.43654900    0.44982600
 C                  3.16783100   -4.08767900    0.00552500
 C                  4.15766400   -5.06727200    0.09301300
 C                  3.86191900   -6.31333600    0.65309900
 C                  2.58495100   -6.59435200    1.14650500
 C                  1.56216700   -5.65026700    1.03716800
 C                  0.15172300   -5.85597100    1.50802300
 C                 -0.42869500   -4.65493900    2.22361400
 C                 -1.22746100   -4.83687600    3.35428700
 C                 -1.85325200   -3.75913200    3.97217700
 C                 -1.64156500   -2.46896400    3.49573200
 H                  5.16908700   -4.85799200   -0.24726100
 H                  4.64081700   -7.06735400    0.73396900
 H                  2.37879500   -7.55617300    1.61119400
 H                 -0.46484200   -6.06708100    0.62364200
 H                  0.07908800   -6.73818100    2.15093800
 H                 -1.38762900   -5.84559800    3.72796800
 H                 -2.50782400   -3.92495800    4.82304600
 H                 -2.11945500   -1.63354800    3.99860900
 Ga                 3.11526100   -2.17624600   -0.41907900
 C                  2.83210400   -1.74437900   -2.30180900
 C                  3.99639900   -1.83754700   -3.04537700
 C                  4.04218200   -1.69250100   -4.42326300
 C                  2.84668300   -1.45801400   -5.09753500
 C                  1.65391800   -1.36556400   -4.38744100
 C                  1.66535100   -1.50683700   -3.00478400
 F                  5.15124600   -2.08813400   -2.37916100
 F                  5.18860400   -1.77983300   -5.10278800
 F                  2.84508500   -1.31710000   -6.42255600
 F                  0.51212300   -1.14697800   -5.04928900
 F                  0.48790300   -1.40438500   -2.36613300
 C                  4.02966500   -1.05454800    0.88152800
 C                  4.26902000   -1.56458400    2.15493400
 C                  5.12230600   -0.95257000    3.06132000
 C                  5.74593000    0.23614600    2.69804400
 C                  5.51756000    0.79027500    1.44377100
 C                  4.67982800    0.12778900    0.55481800
 F                  3.67629600   -2.70175500    2.54840200
 F                  5.36924400   -1.48509200    4.26201900
 F                  6.55525600    0.85141800    3.56287900
 F                  6.10697300    1.94520200    1.11654600
 F                  4.53358300    0.66944400   -0.66248700
 C                  1.29765200   -0.18951300    3.08079700
 C                  2.04794000    0.99610600    3.02803600
 S                  2.00779500    2.00609700    1.56818100
 C                  2.12231200    3.62038000    2.30223900
 C                  1.36373000    4.59710700    1.65940600
 C                  1.43425800    5.89212200    2.17391200
 C                  2.21216300    6.15563900    3.30506200
 C                  2.93111200    5.13688500    3.93585500
 C                  2.91113800    3.83695600    3.42597600
 C                  3.69887000    2.68539000    3.98773400
 C                  2.91559000    1.39277300    4.05879100
 C                  3.06022100    0.53457400    5.15094800
 C                  2.40634300   -0.69377100    5.18902100
 C                  1.52720600   -1.04534000    4.16799200
 H                  0.87116900    6.69811600    1.70965900
 H                  2.24904100    7.16292500    3.71189400
 H                  3.52288200    5.35592800    4.82214300
 H                  4.09591000    2.93040400    4.97753200
 H                  4.57092100    2.53347000    3.33525900
 H                  3.72596800    0.82125700    5.96181500
 H                  2.57295400   -1.37191200    6.02104400
 H                  0.98518900   -1.98421700    4.23231100
 Ga                 0.33998600    3.74751400    0.22424800
 C                  1.29816800    3.46745600   -1.45356900
 C                  1.91453600    2.34086000   -1.96627100
 C                  2.66428100    2.38376100   -3.13569600
 C                  2.79324600    3.58320600   -3.82774500
 C                  2.17072900    4.73460100   -3.35085400
 C                  1.45151000    4.64230200   -2.16979400
 F                  1.78574900    1.14879400   -1.36242300
 F                  3.26251800    1.28898900   -3.61379500
 F                  3.50484500    3.62781000   -4.95351400
 F                  2.28604800    5.88497500   -4.01940700
 F                  0.84523600    5.75566900   -1.68518000
 C                 -1.59802500    3.82411400    0.32281700
 C                 -2.41731400    3.81912200   -0.79928100
 C                 -3.78943500    4.01924600   -0.72769500
 C                 -4.36531300    4.29592800    0.50814800
 C                 -3.57046000    4.35533300    1.64892100
 C                 -2.21214200    4.09457700    1.54000700
 F                 -1.89635500    3.62682200   -2.01977500
 F                 -4.55817600    3.96601800   -1.81739700
 F                 -5.67629200    4.51724600    0.60021600
 F                 -4.12354600    4.67048300    2.82700400
 F                 -1.49053900    4.12544300    2.66954100
 H                 -0.14794100   -0.12184400    0.63938000
137
txn-Ga(C6F5)2_dead-end
 Si                -0.39694500   -0.02249800    0.56608100
 C                 -1.45267100    1.07988500    1.66302700
 C                 -1.61825300    2.45506300    1.44312500
 S                 -0.96938400    3.19462600   -0.03312600
 C                 -0.47455200    4.77098500    0.60068100
 C                  0.78341300    5.16345500    0.14227000
 C                  1.20987200    6.43140800    0.54457200
 C                  0.40889900    7.19751700    1.40005500
 C                 -0.80117600    6.70635500    1.90678200
 C                 -1.27741600    5.45788100    1.50079000
 C                 -2.52853500    4.76842800    1.98931200
 C                 -2.29381300    3.30685400    2.32911300
 C                 -2.75669700    2.74850800    3.52175000
 C                 -2.57856600    1.39426700    3.79406500
 C                 -1.95397100    0.56442900    2.86565300
 H                  2.18142100    6.81198500    0.23736200
 H                  0.75292100    8.17859100    1.71825200
 H                 -1.36987800    7.29730000    2.62151300
 H                 -3.28855100    4.81124400    1.19234800
 H                 -2.94695200    5.28976000    2.85542900
 H                 -3.26219000    3.38426400    4.24519100
 H                 -2.92101400    0.98681800    4.74029600
 H                 -1.82360900   -0.49091100    3.08904700
 Ga                 1.60302800    3.43995200   -0.38984700
 C                  2.78021600    3.07825200    1.13409600
 C                  4.05667600    3.59364100    0.97339300
 C                  4.95824700    3.75247600    2.01662800
 C                  4.55796300    3.38398300    3.29884800
 C                  3.28466000    2.85936000    3.50339100
 C                  2.42050300    2.72357500    2.42274600
 F                  4.42356400    4.02636300   -0.25692300
 F                  6.16958800    4.27772800    1.81696400
 F                  5.38744500    3.54087700    4.32824500
 F                  2.90397900    2.51729400    4.73632700
 F                  1.18562000    2.25650100    2.68220000
 C                  1.78962300    2.62992400   -2.15001700
 C                  2.81796500    1.75450100   -2.46653600
 C                  3.01458800    1.25037100   -3.74543800
 C                  2.11674800    1.59981900   -4.74856500
 C                  1.05690300    2.45563500   -4.46758500
 C                  0.92545900    2.96668100   -3.18384400
 F                  3.69205300    1.37399900   -1.51890000
 F                  4.06440300    0.48311200   -4.02891100
 F                  2.27031100    1.12012100   -5.98381000
 F                  0.19707900    2.78138800   -5.43852300
 F                 -0.08613200    3.82512100   -2.96388100
 C                 -0.78626300    0.10229000   -1.26999100
 C                 -0.06990700   -0.65839400   -2.21209700
 S                  1.03395200   -1.92809700   -1.64576500
 C                  2.15975000   -2.04055300   -3.00763800
 C                  3.46791600   -2.34776500   -2.63256400
 C                  4.38106100   -2.59268800   -3.65769000
 C                  3.98443300   -2.46720400   -4.99139400
 C                  2.67847400   -2.09772900   -5.32043000
 C                  1.72768100   -1.88774000   -4.31950000
 C                  0.28316400   -1.56248800   -4.57860100
 C                 -0.34444700   -0.60552800   -3.58880000
 C                 -1.33494800    0.27943600   -4.02022400
 C                 -2.08269200    1.02058100   -3.11158700
 C                 -1.82609200    0.90241200   -1.75180700
 H                  5.41308900   -2.84277400   -3.42621100
 H                  4.70533400   -2.63518400   -5.78707300
 H                  2.39437000   -1.97089300   -6.36248800
 H                  0.15429000   -1.17707500   -5.59501400
 H                 -0.29261000   -2.50248300   -4.52788000
 H                 -1.54660100    0.35538400   -5.08412900
 H                 -2.86896300    1.68012200   -3.46374200
 H                 -2.45390500    1.42972000   -1.04701400
 Ga                 3.59327000   -2.32977400   -0.68392800
 C                  4.56571700   -0.97315800    0.31872100
 C                  5.73377000   -0.44547300   -0.21473400
 C                  6.58730500    0.38082700    0.50600400
 C                  6.28686300    0.66051300    1.83540500
 C                  5.12859000    0.14375600    2.40905700
 C                  4.28900000   -0.64318300    1.63579100
 F                  6.08529600   -0.74633100   -1.47759100
 F                  7.69927400    0.87731400   -0.04036800
 F                  7.11431800    1.40580700    2.56395100
 F                  4.86720700    0.37295200    3.69902600
 F                  3.17362400   -1.11056200    2.22474300
 C                  3.21215500   -4.00967700    0.26910700
 C                  3.77680900   -4.32270500    1.50089700
 C                  3.48874900   -5.49276900    2.19271800
 C                  2.61240700   -6.41333900    1.62887900
 C                  2.04945600   -6.15491900    0.38498700
 C                  2.36583800   -4.97300200   -0.26946500
 F                  4.65599000   -3.48839100    2.08068200
 F                  4.03787900   -5.74786400    3.38353200
 F                  2.30671000   -7.53483200    2.28089600
 F                  1.20068200   -7.03934200   -0.15194400
 F                  1.79346800   -4.78975000   -1.47098600
 C                 -0.55516300   -1.82120300    1.08663100
 C                 -1.38863600   -2.74969800    0.44324800
 S                 -2.60284000   -2.22499400   -0.76507700
 C                 -3.84911700   -3.46039900   -0.47148800
 C                 -5.14329800   -2.94399900   -0.40506600
 C                 -6.17869000   -3.86789700   -0.24837000
 C                 -5.88688600   -5.22963600   -0.12061900
 C                 -4.56488800   -5.68550200   -0.08932000
 C                 -3.50813600   -4.79212800   -0.27245200
 C                 -2.04476900   -5.12785700   -0.17957100
 C                 -1.29457200   -4.13134100    0.67973500
 C                 -0.44565700   -4.56042800    1.70117800
 C                  0.33503800   -3.65598300    2.41612200
 C                  0.30874300   -2.30650700    2.07901300
 H                 -7.21250900   -3.53522900   -0.19178600
 H                 -6.69670300   -5.94318000    0.00933500
 H                 -4.35580300   -6.73895400    0.08379400
 H                 -1.60039700   -5.10099700   -1.18763000
 H                 -1.89697400   -6.14120800    0.20422500
 H                 -0.39508900   -5.62248400    1.92833900
 H                  0.98326500   -4.00576500    3.21447900
 H                  0.96676500   -1.61455000    2.59412600
 Ga                -4.91346700   -1.01820600   -0.11527800
 C                 -5.11548600   -0.60690700    1.78772700
 C                 -4.50459600   -1.36638300    2.77473000
 C                 -4.71216100   -1.14928100    4.12973300
 C                 -5.56895300   -0.12907400    4.52797200
 C                 -6.21449500    0.64529200    3.57031300
 C                 -5.98859400    0.37814600    2.22608600
 F                 -3.64884100   -2.34822700    2.44187000
 F                 -4.07590500   -1.87689600    5.05437800
 F                 -5.76048800    0.11349000    5.82526500
 F                 -7.04575400    1.61760100    3.95732600
 F                 -6.68608900    1.10601200    1.33296800
 C                 -5.13306000    0.42741000   -1.41479000
 C                 -4.91246700    1.76208700   -1.10162300
 C                 -5.11253400    2.79400500   -2.00795600
 C                 -5.56166600    2.48836200   -3.29033600
 C                 -5.79333200    1.16292800   -3.64645500
 C                 -5.57925300    0.16384300   -2.70349300
 F                 -4.43551600    2.10380500    0.10927900
 F                 -4.87379700    4.06564900   -1.67482800
 F                 -5.75809700    3.46155900   -4.17718200
 F                 -6.21147900    0.87456600   -4.88150900
 F                 -5.80848500   -1.10237000   -3.08830100
 H                  1.03148300    0.34991200    0.73643000
136
txn-Ga(C6F5)2_active
 Si                -2.24129300   -2.53684300    1.27560100
 C                 -3.62808500   -3.42221900    0.43598000
 C                 -3.14828400   -3.37861300   -0.86911600
 S                 -1.76008600   -2.27494700   -1.03369000
 C                 -0.61250800   -3.54787500   -1.65069300
 C                  0.71778500   -3.60792800   -1.25525600
 C                  1.49481500   -4.60139300   -1.87904700
 C                  0.96300000   -5.48045800   -2.81300000
 C                 -0.37241100   -5.36410900   -3.19204900
 C                 -1.18996900   -4.38727100   -2.62747800
 C                 -2.63044500   -4.24600100   -3.09579900
 C                 -3.53609300   -4.21881700   -1.89976200
 C                 -4.62921900   -5.03854400   -1.61920200
 C                 -5.24141500   -5.01071100   -0.35517700
 C                 -4.73134600   -4.24204100    0.69326800
 H                  2.54898900   -4.69471300   -1.62676200
 H                  1.59047800   -6.24275700   -3.26613700
 H                 -0.78775000   -6.02934400   -3.94471700
 H                 -2.88891000   -5.06213700   -3.77473000
 H                 -2.73801800   -3.31101700   -3.66591400
 H                 -5.00426100   -5.71716800   -2.38098100
 H                 -6.10417900   -5.64656200   -0.17869600
 H                 -5.17306500   -4.30075800    1.68369700
 Ga                 1.92835500   -2.32473600   -0.37034300
 C                  2.50326000   -1.28896300   -1.94480900
 C                  3.81584700   -1.23333100   -2.39786800
 C                  4.15878900   -0.77734900   -3.66785800
 C                  3.15550100   -0.39493600   -4.55286700
 C                  1.82565300   -0.46498900   -4.14919800
 C                  1.54180200   -0.89692600   -2.86410500
 F                  4.82627200   -1.63759800   -1.61453600
 F                  5.43168800   -0.72435400   -4.05440400
 F                  3.46139000    0.03425400   -5.77206600
 F                  0.84756800   -0.11003400   -4.99118300
 F                  0.23243300   -0.91452900   -2.51259800
 C                  3.34304500   -3.06169100    0.76942300
 C                  4.34743900   -2.22045700    1.23217900
 C                  5.41209100   -2.65976800    2.00808800
 C                  5.47072800   -4.00439900    2.36835200
 C                  4.46997400   -4.87648600    1.94475600
 C                  3.43053500   -4.39191000    1.15833300
 F                  4.28732100   -0.91023300    0.96426200
 F                  6.34812400   -1.81568800    2.43991400
 F                  6.46631200   -4.45071500    3.12604800
 F                  4.51420300   -6.15886000    2.31308100
 F                  2.47951500   -5.27567900    0.80825000
 C                 -0.81679500   -3.54431600    1.86855300
 C                  0.32077700   -2.82389900    2.28168500
 S                  0.57855900   -1.26403200    1.45580000
 C                  1.65946400   -0.35470100    2.56065300
 C                  1.79286800    1.01970600    2.33116900
 C                  2.58489700    1.72074800    3.25501500
 C                  3.18548100    1.10047200    4.34431900
 C                  3.04699100   -0.27005100    4.50633600
 C                  2.29868800   -1.03492200    3.60623600
 C                  2.32784600   -2.52827400    3.81141700
 C                  1.21425600   -3.33360800    3.21469300
 C                  1.01176700   -4.65517100    3.64022300
 C                 -0.02725200   -5.43319200    3.14583100
 C                 -0.96654200   -4.86849300    2.28103200
 H                  2.74789900    2.79174500    3.12943200
 H                  3.77679300    1.67860800    5.04835200
 H                  3.54733800   -0.77407500    5.32995900
 H                  3.28620500   -2.91110600    3.44460800
 H                  2.33799100   -2.72468300    4.89016200
 H                  1.70250000   -5.07781800    4.36650400
 H                 -0.12998000   -6.46582800    3.46580900
 H                 -1.83074000   -5.44366800    1.95781800
 Ga                 1.37794500    2.36460100    0.96069200
 C                  2.98917600    3.16226500    0.21359300
 C                  3.30005100    4.51106200    0.32195400
 C                  4.48384900    5.04409900   -0.17637700
 C                  5.39758400    4.20261800   -0.80684900
 C                  5.12334500    2.84166000   -0.92534800
 C                  3.93050300    2.36047400   -0.41007600
 F                  2.45782300    5.35874000    0.94071800
 F                  4.76067900    6.34249300   -0.05638900
 F                  6.53176100    4.69627900   -1.29009400
 F                  5.99080500    2.03462700   -1.53679900
 F                  3.66882700    1.05104200   -0.54987400
 C                 -0.03593100    3.68065000    1.26861600
 C                 -0.47743800    3.93593200    2.56012900
 C                 -1.36285500    4.95664600    2.86996400
 C                 -1.84997900    5.76840300    1.85058700
 C                 -1.42669500    5.55348600    0.54454700
 C                 -0.51621300    4.53772700    0.29022300
 F                 -0.04849800    3.17123000    3.58543700
 F                 -1.76633800    5.16202500    4.12696500
 F                 -2.70791700    6.74357700    2.12726100
 F                 -1.89489000    6.31972100   -0.44014000
 F                 -0.08687700    4.42191400   -0.98124500
 C                 -2.74100500   -1.42562300    2.67312700
 C                 -2.72016500   -0.04732400    2.85347500
 S                 -1.91805600    1.01341600    1.68028500
 C                 -3.11359700    2.33341300    1.71839000
 C                 -3.47938600    2.80420700    0.46136600
 C                 -4.37430500    3.87672600    0.42583300
 C                 -4.88595300    4.39263200    1.61950800
 C                 -4.54743800    3.83109700    2.85592700
 C                 -3.63190400    2.78067600    2.92639300
 C                 -3.20665600    2.06806800    4.18201500
 C                 -3.27030100    0.56438300    3.99527200
 C                 -3.84888500   -0.26279200    4.95758200
 C                 -3.84509000   -1.65039600    4.82058300
 C                 -3.28535500   -2.23306500    3.68896800
 H                 -4.69838200    4.29634700   -0.52288300
 H                 -5.58464500    5.22398700    1.59036000
 H                 -4.98689400    4.22343900    3.76958400
 H                 -3.81518500    2.37274800    5.03719200
 H                 -2.16622100    2.33737700    4.41530600
 H                 -4.29381500    0.18889200    5.84062400
 H                 -4.27932100   -2.27567500    5.59518200
 H                 -3.28870100   -3.31915700    3.59730200
 Ga                -2.79564900    1.46841100   -0.78921000
 C                 -1.30032900    1.87677400   -1.98335700
 C                  0.06384800    1.80036100   -1.85405300
 C                  0.95827300    2.25510700   -2.80736900
 C                  0.45538400    2.83064600   -3.97132100
 C                 -0.91998000    2.94004100   -4.15509900
 C                 -1.75499700    2.47092400   -3.15138200
 F                  0.61676300    1.24674600   -0.69632700
 F                  2.27696400    2.18285800   -2.64076300
 F                  1.29454300    3.26797400   -4.89951700
 F                 -1.40295100    3.49564900   -5.25985900
 F                 -3.09039600    2.62279500   -3.29760600
 C                 -4.03863200    0.02039900   -1.21899700
 C                 -4.08362600   -0.58030500   -2.47410800
 C                 -5.05846200   -1.50094800   -2.83028100
 C                 -6.03427500   -1.85725700   -1.90180900
 C                 -6.01890000   -1.28880000   -0.63421100
 C                 -5.03030600   -0.36206900   -0.32252900
 F                 -3.13728900   -0.31101200   -3.38909000
 F                 -5.06311500   -2.07534000   -4.03579900
 F                 -6.96546400   -2.74635600   -2.22783400
 F                 -6.93695100   -1.64481800    0.26421300
 F                 -5.06614800    0.16079200    0.91353100
137
txn-Ga(C6F5)2_He
 Si                -0.18944000    0.13432900    3.21470200
 C                 -1.96982200    0.37226800    3.64040500
 C                 -2.91145800   -0.00927200    2.68105500
 S                 -2.30657800   -0.51089400    1.08252000
 C                 -3.37351100   -1.92143400    0.84958700
 C                 -2.80624200   -3.07317600    0.29937800
 C                 -3.65201600   -4.17042800    0.11461800
 C                 -4.99651900   -4.09983500    0.48101800
 C                 -5.51247000   -2.94399000    1.06382600
 C                 -4.70709400   -1.81920200    1.25615300
 C                 -5.22938000   -0.55375600    1.89302800
 C                 -4.28388300   -0.00934000    2.92847400
 C                 -4.71019700    0.48045700    4.16483200
 C                 -3.79667300    0.94824600    5.10986900
 C                 -2.42752700    0.88429000    4.85870100
 H                 -3.26252100   -5.08439700   -0.32390000
 H                 -5.64794200   -4.95481300    0.32399900
 H                 -6.55630700   -2.90717400    1.36706900
 H                 -6.21245400   -0.73051600    2.33844800
 H                 -5.37035400    0.20115800    1.10921900
 H                 -5.77421900    0.49729500    4.38896500
 H                 -4.15620500    1.34076000    6.05661400
 H                 -1.71755300    1.21927000    5.61064700
 Ga                -0.94695100   -3.06313500   -0.27145900
 C                 -0.37704100   -1.71010700   -1.57088800
 C                 -0.69845700   -2.15972800   -2.84477000
 C                 -0.42260200   -1.46165500   -4.00885700
 C                  0.21780600   -0.22871000   -3.88950900
 C                  0.54943300    0.26177600   -2.63286000
 C                  0.25511300   -0.48789500   -1.50306700
 F                 -1.31546300   -3.36612300   -2.93469200
 F                 -0.74923800   -1.93621300   -5.20503000
 F                  0.51216400    0.48431200   -4.97067300
 F                  1.16534200    1.44196400   -2.53110900
 F                  0.64027100    0.02992100   -0.30879100
 C                  0.23272500   -4.59240500   -0.05323000
 C                  1.44548800   -4.70077200   -0.73021700
 C                  2.32625700   -5.75639900   -0.52738500
 C                  1.99060200   -6.75520600    0.38211100
 C                  0.77233700   -6.70072100    1.05408900
 C                 -0.08282100   -5.63615100    0.80934100
 F                  1.80453700   -3.77896700   -1.63060200
 F                  3.47580000   -5.83468300   -1.19540300
 F                  2.82924800   -7.76052900    0.60591600
 F                  0.45046100   -7.65951400    1.92509800
 F                 -1.26256300   -5.64344200    1.45480300
 C                  0.27053600   -1.63540000    3.00738900
 C                  1.62435100   -2.01103300    2.95901300
 S                  2.86318100   -0.79395700    2.63747300
 C                  3.93110700   -1.77819200    1.60370400
 C                  4.44812400   -1.21347100    0.43409000
 C                  5.28870900   -2.01543500   -0.34967700
 C                  5.56725700   -3.33305800    0.00526100
 C                  4.98687100   -3.88131300    1.14720300
 C                  4.16553800   -3.10674100    1.96751000
 C                  3.49284300   -3.65721900    3.19721600
 C                  2.02150400   -3.33379400    3.20173200
 C                  1.03954900   -4.28173500    3.49088900
 C                 -0.31020600   -3.93060800    3.54646900
 C                 -0.69474000   -2.61792700    3.30213800
 H                  5.70613400   -1.61626000   -1.27124000
 H                  6.20734300   -3.94497500   -0.62326900
 H                  5.17348400   -4.92083900    1.40659600
 H                  3.65164300   -4.73595000    3.28003600
 H                  3.94629700   -3.19105300    4.08788600
 H                  1.33878400   -5.30538700    3.70254800
 H                 -1.05885900   -4.67793800    3.78481300
 H                 -1.74480000   -2.34809200    3.37370800
 Ga                 3.97765400    0.54052700   -0.23024500
 C                  4.05544900    0.71538700   -2.16466600
 C                  4.54080900    1.86821100   -2.76692900
 C                  4.57748300    2.03881900   -4.14450400
 C                  4.12323200    1.00625800   -4.96283200
 C                  3.64872900   -0.17524000   -4.39692400
 C                  3.62398300   -0.29556500   -3.01483600
 F                  5.00077300    2.87395600   -2.00169000
 F                  5.03560700    3.16163300   -4.69366000
 F                  4.14552800    1.14567300   -6.28207100
 F                  3.21582600   -1.16212700   -5.18249500
 F                  3.13373500   -1.44148000   -2.50421200
 C                  3.67947400    2.13110000    0.85731800
 C                  4.28262900    2.26910600    2.10266900
 C                  4.13824200    3.40359900    2.89060500
 C                  3.38542200    4.46711900    2.40168500
 C                  2.78407400    4.37906000    1.14955500
 C                  2.93653300    3.21551600    0.40784900
 F                  5.05407900    1.28014400    2.58476300
 F                  4.71171500    3.49714000    4.09101900
 F                  3.23898000    5.57189900    3.13073100
 F                  2.06722000    5.40739300    0.68763500
 F                  2.33425700    3.16736200   -0.78506800
 C                  0.90397900    1.30140300    4.13026700
 C                  0.61387800    2.46781300    3.41877400
 S                 -0.07248200    2.11695800    1.81707600
 C                 -1.58728700    3.11408400    1.96754800
 C                 -2.77001000    2.75292600    1.30740300
 C                 -3.90364200    3.51236700    1.63359500
 C                 -3.84176400    4.59617600    2.50606000
 C                 -2.61644000    5.00444900    3.01654400
 C                 -1.45767700    4.27368300    2.75130400
 C                 -0.11044300    4.79932200    3.21448800
 C                  0.65599500    3.74564900    3.95176300
 C                  1.25820600    3.85605200    5.20690100
 C                  1.73457500    2.72081400    5.87764100
 C                  1.51536000    1.43353400    5.38026400
 H                 -4.85616300    3.26586700    1.18046300
 H                 -4.74129400    5.16009800    2.73776500
 H                 -2.54600900    5.90482000    3.62183700
 H                 -0.25558600    5.67780300    3.84889800
 H                  0.44696300    5.14013000    2.33254000
 H                  1.34226100    4.83253300    5.67691800
 H                  2.22088600    2.84567600    6.84083800
 H                  1.78417600    0.56117600    5.96833500
 Ga                -2.86589400    1.65762300   -0.33868200
 C                 -1.78334600    2.39430900   -1.81984600
 C                 -0.93006900    3.48584700   -1.67689500
 C                 -0.35380600    4.16398800   -2.74273500
 C                 -0.64371200    3.76227500   -4.04096300
 C                 -1.50406700    2.68841400   -4.24175400
 C                 -2.04511200    2.03277200   -3.14342300
 F                 -0.60669700    3.95386600   -0.45800200
 F                  0.46576700    5.19410400   -2.53503800
 F                 -0.10312400    4.39136500   -5.07603000
 F                 -1.79887800    2.29812100   -5.48083900
 F                 -2.83879200    0.98883700   -3.43299300
 C                 -4.51816200    0.84104800   -1.06042900
 C                 -4.45193400   -0.42025500   -1.63616000
 C                 -5.56367600   -1.12511400   -2.07169400
 C                 -6.81866000   -0.53648000   -1.95934200
 C                 -6.93028700    0.75138200   -1.44181400
 C                 -5.78201400    1.41210700   -1.01926800
 F                 -3.25527800   -1.01822000   -1.78971100
 F                 -5.44769000   -2.35239200   -2.57812900
 F                 -7.90429600   -1.19833200   -2.34599400
 F                 -8.13132300    1.32152400   -1.34861000
 F                 -5.94486000    2.66410100   -0.54305600
 He                 1.75745900   -2.12889200    0.20178100
137
txn-Ga(C6F5)2_Kr
 Si                 1.00679900    3.52674700   -1.37701400
 C                  2.48608400    3.68916300   -0.29042900
 C                  3.55790000    2.76675200   -0.22371300
 S                  3.42443300    1.19824500   -1.02066600
 C                  4.57351500    0.19723100   -0.12316800
 C                  4.31409200   -1.17905000   -0.06965300
 C                  5.27657400   -1.99869800    0.53146000
 C                  6.44727500   -1.46110100    1.06562800
 C                  6.65556700   -0.08593900    1.02712000
 C                  5.72474700    0.76289600    0.42244800
 C                  5.97855200    2.23751600    0.27838800
 C                  4.75689700    3.10913400    0.42040700
 C                  4.83032100    4.32727300    1.09739800
 C                  3.76296300    5.22161400    1.10385200
 C                  2.61152800    4.91466300    0.39237500
 H                  5.11544400   -3.07178500    0.59312400
 H                  7.18332400   -2.10917800    1.53171100
 H                  7.55719400    0.34003900    1.46093200
 H                  6.39165600    2.41374200   -0.72945000
 H                  6.74820600    2.55854900    0.98665000
 H                  5.75089300    4.58321200    1.61563000
 H                  3.83964700    6.16143200    1.64190400
 H                  1.80017800    5.63610100    0.35837500
 Ga                 2.81571600   -2.08235000   -0.88687200
 C                  2.09655800   -3.70457600   -0.08239800
 C                  2.82359800   -4.86010900   -0.30577200
 C                  2.43409900   -6.10462300    0.17139600
 C                  1.25571900   -6.19143500    0.91225900
 C                  0.49262600   -5.04896300    1.14682100
 C                  0.92700200   -3.83359400    0.63880200
 F                  3.96221400   -4.76405700   -1.03358900
 F                  3.15699700   -7.19906400   -0.05840600
 F                  0.85749800   -7.36499000    1.38993600
 F                 -0.63619200   -5.13614100    1.85313500
 F                  0.16083400   -2.75028000    0.86468700
 C                  2.28757300   -1.83955900   -2.74792700
 C                  1.13770200   -2.44831000   -3.24186600
 C                  0.83752300   -2.50314700   -4.59573900
 C                  1.69558800   -1.88369300   -5.49925600
 C                  2.85188900   -1.25631300   -5.04705500
 C                  3.12998200   -1.25411800   -3.68696500
 F                  0.26992100   -3.02593700   -2.39666000
 F                 -0.22363900   -3.16942600   -5.04541400
 F                  1.41072100   -1.89547600   -6.79965200
 F                  3.67923900   -0.68610800   -5.92620600
 F                  4.28075000   -0.68087100   -3.30021600
 C                  1.16215800    2.54443200   -2.92673400
 C                  0.09451400    1.97130400   -3.63939500
 S                 -1.52173800    1.88974500   -2.92367500
 C                 -2.07982400    0.33048900   -3.58735100
 C                 -2.84802400   -0.54572000   -2.80635700
 C                 -3.33301100   -1.70027100   -3.44320700
 C                 -3.05207100   -1.98361200   -4.77508700
 C                 -2.24896900   -1.11495600   -5.50461400
 C                 -1.75988500    0.05378600   -4.92241500
 C                 -0.93921000    1.03625400   -5.71222500
 C                  0.26482800    1.52196000   -4.95528500
 C                  1.52636600    1.61691300   -5.54265200
 C                  2.59518600    2.19210300   -4.85936400
 C                  2.41160400    2.66592700   -3.56547800
 H                 -3.93765900   -2.40675700   -2.88216400
 H                 -3.43933200   -2.88729000   -5.23606500
 H                 -2.00212900   -1.33601700   -6.53992600
 H                 -0.64292200    0.60519200   -6.67243200
 H                 -1.56956100    1.91459500   -5.93226200
 H                  1.66470900    1.26262100   -6.56114300
 H                  3.56886300    2.26865800   -5.33301100
 H                  3.25021600    3.12797000   -3.05121800
 Ga                -3.54756500   -0.34331700   -1.00723300
 C                 -4.34183300   -1.96991800   -0.29900400
 C                 -5.61191000   -1.96754000    0.25774000
 C                 -6.22416600   -3.11811400    0.73757200
 C                 -5.54238700   -4.32952300    0.64689300
 C                 -4.26449300   -4.37292400    0.09362000
 C                 -3.69076400   -3.19464900   -0.36081600
 F                 -6.29683400   -0.81013900    0.34077400
 F                 -7.44471100   -3.08441500    1.27084600
 F                 -6.10843500   -5.44427400    1.09509400
 F                 -3.61117100   -5.53285400    0.02382500
 F                 -2.44325500   -3.26328500   -0.86302600
 C                 -4.03601500    1.35814500   -0.17610100
 C                 -4.51395800    2.35865600   -1.01437100
 C                 -5.04374600    3.55527600   -0.55031400
 C                 -5.11232800    3.76383700    0.82423300
 C                 -4.63763400    2.79318200    1.70169700
 C                 -4.12103000    1.61022400    1.18777200
 F                 -4.50932000    2.16383500   -2.34522400
 F                 -5.49136400    4.49126400   -1.38653600
 F                 -5.63598500    4.89291100    1.30119800
 F                 -4.69987600    3.00742000    3.01611500
 F                 -3.71410400    0.69956300    2.08396600
 C                  0.07376400    5.12662400   -1.48899100
 C                 -0.88136700    4.96302100   -0.48785400
 S                 -1.01546500    3.26029000    0.00104800
 C                 -0.92382200    3.48670500    1.77654600
 C                 -0.38002200    2.48548600    2.57237700
 C                 -0.44727500    2.68035200    3.96171100
 C                 -1.02096300    3.82144500    4.51106700
 C                 -1.57779900    4.78561300    3.67699600
 C                 -1.55809900    4.63574100    2.28969600
 C                 -2.27738800    5.65827500    1.42730300
 C                 -1.52105600    5.99535500    0.17781100
 C                 -1.29092400    7.27485700   -0.33463800
 C                 -0.44533400    7.46935200   -1.43578500
 C                  0.27224100    6.41123700   -1.99987400
 H                 -0.04378000    1.93149500    4.64282400
 H                 -1.05298300    3.95201500    5.58883700
 H                 -2.05647600    5.66273000    4.10488700
 H                 -2.47447000    6.55954000    2.01390200
 H                 -3.25862200    5.25293100    1.15275700
 H                 -1.75990900    8.13353900    0.13953200
 H                 -0.29965400    8.47656600   -1.81568500
 H                  1.00365800    6.59813300   -2.78091800
 Ga                 0.49454400    0.76347600    2.31727000
 C                 -0.56211800   -0.69834100    3.06016300
 C                 -1.64165700   -1.34300100    2.49075500
 C                 -2.38231500   -2.30261600    3.16363500
 C                 -2.02549700   -2.64839600    4.46441100
 C                 -0.94334900   -2.02147000    5.07652000
 C                 -0.24606500   -1.05835700    4.36150300
 F                 -1.99019000   -1.05659200    1.21486700
 F                 -3.43095700   -2.89753300    2.59782300
 F                 -2.72441800   -3.56610600    5.11985000
 F                 -0.60687800   -2.34000800    6.32441600
 F                  0.78143800   -0.43363100    4.98255400
 C                  2.40365400    0.61644900    2.58412800
 C                  2.98699300   -0.62891400    2.77954200
 C                  4.24198800   -0.79734000    3.34149000
 C                  4.97083400    0.33412300    3.69728600
 C                  4.43187800    1.60194100    3.50085800
 C                  3.15231200    1.71980300    2.97507400
 F                  2.30727000   -1.73687400    2.43718400
 F                  4.74272200   -2.01063000    3.56552200
 F                  6.18544500    0.20606600    4.21883300
 F                  5.14294300    2.67925700    3.84645700
 F                  2.63027300    2.95219000    2.88575400
 Kr                 0.21314900   -0.01496300   -0.50040600
137
xan-B(C6F5)2_start
 Si                -0.32137000    0.01705000   -2.40080100
 C                 -1.90828900    0.88080600   -2.90951800
 C                 -2.18542300    2.17260300   -2.45265000
 O                 -1.28164600    2.68462900   -1.54772400
 C                 -1.63231400    3.77281700   -0.79364900
 C                 -0.79450300    4.05831000    0.29792400
 C                 -1.21255400    5.07840400    1.17161100
 C                 -2.35520400    5.83351200    0.91927900
 C                 -3.10186800    5.57232000   -0.22358000
 C                 -2.75126100    4.54244500   -1.10020200
 C                 -3.50573700    4.30563500   -2.37990600
 C                 -3.28389500    2.91025200   -2.89319300
 C                 -4.13176100    2.31962700   -3.83252900
 C                 -3.88654300    1.03786600   -4.31725900
 C                 -2.77904000    0.32784700   -3.85531100
 H                 -0.60778200    5.30426100    2.04583700
 H                 -2.65273300    6.62424300    1.60178300
 H                 -3.98653600    6.16564200   -0.44484300
 H                 -3.16999000    5.03319100   -3.13598800
 H                 -4.57616200    4.49277500   -2.23440600
 H                 -4.99755700    2.87883800   -4.18130800
 H                 -4.56041300    0.59115800   -5.04240400
 H                 -2.58507700   -0.67094000   -4.23712600
 B                  0.64302000    3.52502900    0.52261900
 C                  1.04085700    3.30732700    2.03460400
 C                  2.05465000    4.02741900    2.66509700
 C                  2.32000100    3.92619600    4.02441600
 C                  1.54836800    3.06947800    4.80441500
 C                  0.52596900    2.33309200    4.21615400
 C                  0.29412900    2.46185100    2.85317100
 F                  2.80022000    4.89434400    1.95606100
 F                  3.29213800    4.64658700    4.59045200
 F                  1.78418300    2.96169900    6.10944400
 F                 -0.22409800    1.52183200    4.96536800
 F                 -0.68471100    1.71714100    2.32171400
 C                  1.75561300    3.49073200   -0.57642500
 C                  3.02873600    2.94875900   -0.32156900
 C                  4.13489000    3.19027000   -1.12084400
 C                  3.98879500    3.96109200   -2.26809100
 C                  2.74619400    4.48423000   -2.59469900
 C                  1.66221300    4.24060600   -1.76120900
 F                  3.23872900    2.18305400    0.75123400
 F                  5.33992500    2.72027900   -0.79210400
 F                  5.03884800    4.19087400   -3.05403000
 F                  2.60838300    5.22968500   -3.69346400
 F                  0.51877000    4.82459600   -2.12781100
 C                  1.06562700    0.92128800   -3.28629100
 C                  2.39937700    0.56057100   -3.06866000
 O                  2.60237300   -0.39361300   -2.09556000
 C                  3.85860000   -0.56340100   -1.57464400
 C                  3.93980200   -1.32268500   -0.39445500
 C                  5.19777300   -1.39212600    0.23260900
 C                  6.33060400   -0.81385800   -0.33290200
 C                  6.21504100   -0.14341200   -1.54459600
 C                  4.98108300   -0.00897000   -2.18513500
 C                  4.86615100    0.66039800   -3.52672900
 C                  3.45649100    1.10495000   -3.79724700
 C                  3.15335000    2.04493200   -4.78487900
 C                  1.83879100    2.42602800   -5.03575900
 C                  0.80520300    1.86356500   -4.28777200
 H                  5.29159300   -1.94214400    1.16495500
 H                  7.29362800   -0.89170400    0.16318300
 H                  7.09279700    0.30343900   -2.00692100
 H                  5.55195000    1.51393400   -3.58792300
 H                  5.18751500   -0.04348900   -4.31056400
 H                  3.96791000    2.48451000   -5.35691000
 H                  1.62186900    3.16344200   -5.80305600
 H                 -0.22205600    2.15659000   -4.48734400
 B                  2.85535300   -2.26658900    0.18185700
 C                  2.82282400   -2.35882200    1.75856200
 C                  3.13070100   -3.52907000    2.45068600
 C                  3.22808300   -3.58291100    3.83479700
 C                  3.00796600   -2.42464700    4.57546000
 C                  2.69717600   -1.23618600    3.92437400
 C                  2.60562400   -1.22553300    2.53874000
 F                  3.38327400   -4.66154400    1.76924300
 F                  3.53912700   -4.72211300    4.45922500
 F                  3.09764400   -2.45537100    5.90318000
 F                  2.49582000   -0.12319100    4.63357700
 F                  2.27389200   -0.06807400    1.95077100
 C                  2.04797600   -3.30814200   -0.66017300
 C                  2.46525800   -3.71883400   -1.93863400
 C                  1.95337200   -4.83786400   -2.58120300
 C                  0.96182900   -5.58684200   -1.96232900
 C                  0.49178800   -5.21172100   -0.71018200
 C                  1.02554100   -4.08978700   -0.09438300
 F                  3.44275600   -3.08206300   -2.58806900
 F                  2.42058700   -5.21499200   -3.77347700
 F                  0.46604800   -6.66602000   -2.56466500
 F                 -0.43489200   -5.95399500   -0.10156400
 F                  0.53208300   -3.79826000    1.11087900
 C                 -0.38609200   -1.69659600   -3.16392300
 C                 -1.31942400   -2.62938600   -2.70330800
 O                 -2.08090700   -2.22350200   -1.63042100
 C                 -2.71220400   -3.16339000   -0.86175400
 C                 -3.15721000   -2.73660900    0.39984800
 C                 -3.67562600   -3.72341500    1.25817900
 C                 -3.83115900   -5.04383600    0.84421900
 C                 -3.45056000   -5.40154800   -0.44435100
 C                 -2.88587400   -4.46906600   -1.31625800
 C                 -2.52228200   -4.82619000   -2.73112900
 C                 -1.49690800   -3.88126500   -3.29100900
 C                 -0.71237200   -4.19545300   -4.40240300
 C                  0.21799800   -3.28829200   -4.90264000
 C                  0.37832300   -2.04980300   -4.28206800
 H                 -3.99202400   -3.43864700    2.25815800
 H                 -4.24758000   -5.78592500    1.51905700
 H                 -3.57456600   -6.42764600   -0.78471500
 H                 -3.42957000   -4.79850300   -3.35560700
 H                 -2.15384400   -5.85775800   -2.78116600
 H                 -0.83214700   -5.16901700   -4.87300300
 H                  0.82521800   -3.55187800   -5.76359900
 H                  1.10619300   -1.34347900   -4.67239500
 B                 -3.31803000   -1.27083300    0.88029300
 C                 -3.00378400   -1.03558400    2.40842600
 C                 -1.73885000   -1.31450500    2.91770100
 C                 -1.44936400   -1.27707200    4.27465100
 C                 -2.45384700   -0.93311100    5.17287500
 C                 -3.73087500   -0.63617800    4.70460200
 C                 -3.98060400   -0.69036500    3.33927000
 F                 -0.74168700   -1.61235800    2.07375200
 F                 -0.22697700   -1.57087500    4.72372100
 F                 -2.19714400   -0.89157000    6.47835000
 F                 -4.69756000   -0.31694200    5.56948300
 F                 -5.23482500   -0.43140600    2.92638600
 C                 -4.01893400   -0.14281200    0.05622500
 C                 -4.10100100    1.17592600    0.53994600
 C                 -4.97446900    2.12302600    0.02795600
 C                 -5.78430600    1.78658700   -1.04991200
 C                 -5.71488000    0.51290300   -1.59637700
 C                 -4.84192300   -0.41763300   -1.04943100
 F                 -3.34263600    1.57444700    1.56343900
 F                 -5.06902300    3.33890400    0.56931100
 F                 -6.61981800    2.68822600   -1.56154600
 F                 -6.49824700    0.19195200   -2.62859000
 F                 -4.87460800   -1.63065400   -1.60609400
 H                 -0.13853200   -0.02597100   -0.93198500
137
xan-B(C6F5)2_dead-end
 Si                -0.34747300   -0.34192500   -0.62143700
 C                 -1.81095000   -1.18296400   -1.45476700
 C                 -1.87265700   -2.57550700   -1.54831300
 O                 -0.85915400   -3.29439700   -0.93419400
 C                 -0.45472900   -4.44319100   -1.57811100
 C                  0.90951200   -4.75420200   -1.53814100
 C                  1.32957700   -5.87762400   -2.27215600
 C                  0.42257100   -6.66946500   -2.96999500
 C                 -0.92954400   -6.32839900   -2.97325400
 C                 -1.38587600   -5.20850800   -2.27775900
 C                 -2.82316300   -4.76381600   -2.24359900
 C                 -2.86864600   -3.25968100   -2.24602300
 C                 -3.82098700   -2.50771300   -2.92831000
 C                 -3.78480600   -1.11655300   -2.88312200
 C                 -2.80257600   -0.46368500   -2.14023700
 H                  2.38564000   -6.13686000   -2.28003600
 H                  0.76672000   -7.54062100   -3.52011800
 H                 -1.64375400   -6.93224800   -3.52909700
 H                 -3.30567800   -5.14586800   -1.32999000
 H                 -3.38164300   -5.17352800   -3.09160600
 H                 -4.58911300   -3.01776100   -3.50586300
 H                 -4.50680200   -0.54088400   -3.44961600
 H                 -2.77861500    0.62166900   -2.13053600
 B                  1.94093500   -3.95721100   -0.70784700
 C                  3.34093100   -3.70176000   -1.37102800
 C                  4.53905500   -4.08111500   -0.76362600
 C                  5.76971400   -3.98038700   -1.40021500
 C                  5.82651100   -3.44195600   -2.68204000
 C                  4.65883900   -3.02705600   -3.31601900
 C                  3.44367900   -3.17286300   -2.66011200
 F                  4.52634600   -4.61262300    0.47010400
 F                  6.88870200   -4.38982100   -0.80164300
 F                  6.99840600   -3.31451600   -3.29771600
 F                  4.72125300   -2.49242500   -4.53645200
 F                  2.34383500   -2.74927700   -3.29773600
 C                  1.71398600   -3.56617900    0.78488000
 C                  2.31800300   -2.44486000    1.36053400
 C                  2.27175200   -2.16836500    2.71754600
 C                  1.60483900   -3.04776000    3.56277900
 C                  0.96943700   -4.16634500    3.03678600
 C                  1.01569300   -4.39781300    1.66876100
 F                  2.97950500   -1.57390900    0.58520400
 F                  2.86412100   -1.08451100    3.22343800
 F                  1.56810100   -2.81417700    4.87156200
 F                  0.30481300   -4.99166900    3.84995600
 F                  0.39732000   -5.49933500    1.22654700
 C                 -0.47204100   -0.53737000    1.24654800
 C                  0.12642500    0.30443200    2.20016000
 O                  0.97658800    1.27920200    1.72414300
 C                  1.44603100    2.25504700    2.56921200
 C                  2.30044000    3.21725200    1.99882100
 C                  2.64446100    4.32891500    2.78871800
 C                  2.24081400    4.43555300    4.11544900
 C                  1.49349200    3.40520100    4.67356100
 C                  1.09346600    2.30108200    3.91684300
 C                  0.38299200    1.15117100    4.56781900
 C                 -0.10603500    0.14415500    3.56895900
 C                 -0.81641800   -0.97612100    3.99840200
 C                 -1.32286100   -1.89355400    3.08786000
 C                 -1.19020300   -1.64116100    1.72628400
 H                  3.28395700    5.09852100    2.36317700
 H                  2.52779000    5.29630300    4.71248900
 H                  1.20699400    3.44505100    5.72279100
 H                  1.06604900    0.66600600    5.28031300
 H                 -0.46774000    1.51477300    5.15966400
 H                 -0.96668200   -1.12268500    5.06546700
 H                 -1.84390400   -2.78177100    3.43388700
 H                 -1.64519900   -2.32835400    1.02221000
 B                  3.17086000    3.03404000    0.73573000
 C                  4.00673500    1.71721100    0.54203000
 C                  4.57259900    1.06109900    1.64441300
 C                  5.46479300    0.00210500    1.51864600
 C                  5.80475100   -0.45898800    0.25460500
 C                  5.25574900    0.14784900   -0.86963000
 C                  4.39114200    1.21803400   -0.70690600
 F                  4.33165400    1.47580500    2.89287300
 F                  5.99474600   -0.57598700    2.59838700
 F                  6.65348500   -1.47507100    0.11949000
 F                  5.59135100   -0.28187600   -2.09026300
 F                  3.94833400    1.80042700   -1.83075100
 C                  3.43260700    4.27818300   -0.18779800
 C                  4.64381800    4.52578100   -0.84786200
 C                  4.84473900    5.61135200   -1.69050000
 C                  3.80508900    6.51263300   -1.89914800
 C                  2.59312700    6.32777500   -1.24390000
 C                  2.43319500    5.23825700   -0.39789200
 F                  5.69930500    3.72317900   -0.65961700
 F                  6.02010600    5.80499000   -2.29139900
 F                  3.97564200    7.55399000   -2.70795000
 F                  1.59432800    7.19592800   -1.43550800
 F                  1.24982200    5.13779000    0.21239900
 C                 -0.15938900    1.39978500   -1.28763400
 C                 -1.01548900    2.48996900   -1.08627500
 O                 -2.18396500    2.27171800   -0.37228000
 C                 -3.23001600    3.15090500   -0.55969000
 C                 -4.53890200    2.66366000   -0.39445100
 C                 -5.59490900    3.57750600   -0.58633800
 C                 -5.37298800    4.90741000   -0.91593200
 C                 -4.06592700    5.33882900   -1.11719300
 C                 -2.98806200    4.47151400   -0.94596200
 C                 -1.57514900    4.91890100   -1.16309200
 C                 -0.73085500    3.75849400   -1.59557900
 C                  0.36472700    3.91104600   -2.44378500
 C                  1.20909500    2.84143500   -2.71291400
 C                  0.95882500    1.61148500   -2.10934600
 H                 -6.61666000    3.22687800   -0.46638000
 H                 -6.20701900    5.59164000   -1.04241900
 H                 -3.86645700    6.36598700   -1.41566900
 H                 -1.16623700    5.33096400   -0.22892500
 H                 -1.53386800    5.72699100   -1.90145200
 H                  0.55692800    4.88968200   -2.87818600
 H                  2.06609100    2.96522800   -3.36778800
 H                  1.63646100    0.78408100   -2.29682500
 B                 -4.95213900    1.21962000   -0.02757300
 C                 -6.24248900    0.68100200   -0.76591000
 C                 -6.41687900    0.86643000   -2.14168500
 C                 -7.53325500    0.41281100   -2.83328700
 C                 -8.55669100   -0.22050800   -2.13623000
 C                 -8.44869900   -0.39044900   -0.75972600
 C                 -7.30635700    0.05641200   -0.10779400
 F                 -5.47523600    1.48060000   -2.87199100
 F                 -7.63586900    0.58403500   -4.15382800
 F                 -9.63854000   -0.65028500   -2.78049500
 F                 -9.44095600   -0.97196100   -0.08262800
 F                 -7.27841900   -0.10692000    1.22450200
 C                 -4.36920700    0.39803000    1.16017000
 C                 -4.58034200   -0.98165000    1.29308200
 C                 -4.45155700   -1.65397700    2.49483700
 C                 -4.07555500   -0.94507800    3.63149900
 C                 -3.77981000    0.40744800    3.53766300
 C                 -3.90869300    1.05085600    2.31317800
 F                 -4.95932700   -1.70769100    0.23426600
 F                 -4.65827900   -2.97199100    2.57575600
 F                 -3.95386200   -1.57465800    4.79713200
 F                 -3.37396200    1.07389000    4.62260000
 F                 -3.64886500    2.36115400    2.30610100
 H                  0.88760800   -1.03080500   -1.07991700
136
xan-B(C6F5)2_active
 Si                -0.59317900    0.94764500    2.10930700
 C                  0.13773200   -0.38087600    3.12597500
 C                  1.51849300   -0.55694200    3.36171600
 O                  2.39251600   -0.02979500    2.45334800
 C                  3.69513400   -0.52708600    2.41708500
 C                  4.42368700   -0.32497300    1.23523300
 C                  5.69974100   -0.91591900    1.16632800
 C                  6.24335400   -1.62441100    2.23197200
 C                  5.50271300   -1.76037500    3.39895000
 C                  4.22454000   -1.20826700    3.50736200
 C                  3.43866500   -1.31055700    4.78025800
 C                  1.96806900   -1.23090300    4.50185100
 C                  1.03178200   -1.79394200    5.36772300
 C                 -0.33535200   -1.69281900    5.12767100
 C                 -0.77402400   -0.98074000    4.02102400
 H                  6.28601600   -0.78972100    0.26035800
 H                  7.23342500   -2.06302100    2.15304400
 H                  5.91068700   -2.30538400    4.24717200
 H                  3.72767300   -0.49318000    5.45977200
 H                  3.67394200   -2.24361100    5.30270800
 H                  1.39063900   -2.32898800    6.24362600
 H                 -1.05016800   -2.15132800    5.80402200
 H                 -1.83964700   -0.86500900    3.85794600
 B                  4.08135100    0.64046400    0.07564200
 C                  4.48983300    0.20360800   -1.37380100
 C                  5.07745300    1.07294400   -2.30216400
 C                  5.47108900    0.67715600   -3.57304700
 C                  5.27338200   -0.64477000   -3.96492200
 C                  4.70073300   -1.54946600   -3.07641400
 C                  4.33357500   -1.12143500   -1.80784300
 F                  5.32228400    2.34923300   -1.96911200
 F                  6.03600700    1.54136600   -4.41404900
 F                  5.63058600   -1.03912900   -5.17913800
 F                  4.49452600   -2.81188500   -3.45303000
 F                  3.77395100   -2.03908300   -1.01207500
 C                  3.58045200    2.10433200    0.35012800
 C                  2.86199100    2.85673700   -0.58567800
 C                  2.58108300    4.20434300   -0.43812900
 C                  3.06089200    4.87589900    0.68090300
 C                  3.76858300    4.17752000    1.64979100
 C                  3.99655400    2.81616700    1.48417700
 F                  2.41677000    2.28231400   -1.71354100
 F                  1.87131900    4.86368000   -1.35835500
 F                  2.83314500    6.17840200    0.82722400
 F                  4.21713400    4.81654300    2.73056500
 F                  4.69604200    2.22260200    2.45666300
 C                  0.26895600    2.55889900    2.20301600
 C                 -0.19050300    3.61892500    1.41376400
 O                 -0.89027400    3.24505700    0.30407800
 C                 -1.78528000    4.14206000   -0.24535800
 C                 -2.80754000    3.57559300   -1.01572500
 C                 -3.75621800    4.45933400   -1.56040500
 C                 -3.66981700    5.82986900   -1.34359100
 C                 -2.64233300    6.34214500   -0.55232800
 C                 -1.67694600    5.50482600    0.01168300
 C                 -0.53462500    6.02898400    0.84356300
 C                  0.00981500    4.95594000    1.74793300
 C                  0.72368600    5.22018000    2.91915700
 C                  1.24932400    4.19110600    3.70189900
 C                  1.02729100    2.86361500    3.34735400
 H                 -4.55860700    4.06229700   -2.17622400
 H                 -4.40386400    6.49974100   -1.78095800
 H                 -2.58165000    7.41258100   -0.36911500
 H                  0.26438900    6.39172000    0.18208100
 H                 -0.85751400    6.89291400    1.43501000
 H                  0.89072000    6.25475700    3.20877300
 H                  1.82561200    4.42691100    4.59076500
 H                  1.40573000    2.06547100    3.97856100
 B                 -2.84045000    2.07496200   -1.37726200
 C                 -1.47627300    1.40167900   -1.85027600
 C                 -1.16434700    1.62172800   -3.19361600
 C                 -0.03882000    1.10159100   -3.82038600
 C                  0.85552800    0.33673500   -3.07970300
 C                  0.60972200    0.11962400   -1.73096800
 C                 -0.53484400    0.65695600   -1.17239700
 F                 -2.01439400    2.34866600   -3.93252700
 F                  0.19171700    1.33133100   -5.10573500
 F                  1.94730500   -0.16095800   -3.64878700
 F                  1.45730700   -0.58173800   -0.98360600
 F                 -0.71300100    0.30115800    0.17818400
 C                 -4.18824200    1.30545600   -1.49089000
 C                 -5.29464100    1.65244100   -0.69535500
 C                 -6.50980400    0.98741900   -0.76342200
 C                 -6.67366000   -0.04959800   -1.67671800
 C                 -5.61939500   -0.41535100   -2.50680500
 C                 -4.40737700    0.25107300   -2.39401400
 F                 -5.21528300    2.64860600    0.18832600
 F                 -7.51993500    1.32852200    0.04026100
 F                 -7.83343500   -0.68730700   -1.75267300
 F                 -5.78388200   -1.38738500   -3.39877100
 F                 -3.45133200   -0.11726400   -3.24457400
 C                 -2.42014300    1.10104500    2.25565800
 C                 -3.29818800    0.04941200    1.94789900
 O                 -2.73707800   -1.07901800    1.40768800
 C                 -3.53683600   -1.91614300    0.64796800
 C                 -2.87387900   -2.79921800   -0.21808700
 C                 -3.68122100   -3.56303700   -1.07983100
 C                 -5.07109500   -3.50892200   -1.01700300
 C                 -5.68113500   -2.68289700   -0.07816700
 C                 -4.92176600   -1.87092100    0.76887400
 C                 -5.54443800   -1.03801900    1.85612700
 C                 -4.66741100    0.13307100    2.20087000
 C                 -5.15589700    1.29761400    2.79432900
 C                 -4.31079300    2.35542100    3.12297800
 C                 -2.95156900    2.25987900    2.84824600
 H                 -3.20476800   -4.24398200   -1.78037400
 H                 -5.67424400   -4.11872200   -1.68232300
 H                 -6.76527200   -2.66498900    0.00827600
 H                 -5.68670400   -1.66514000    2.75033000
 H                 -6.54351700   -0.69679600    1.56581300
 H                 -6.22239000    1.37572500    2.99135700
 H                 -4.71393000    3.25449400    3.57844100
 H                 -2.29280500    3.08643300    3.10119200
 B                 -1.38508900   -3.21657300   -0.09451200
 C                 -0.55088300   -3.53927700   -1.38167600
 C                 -0.70666700   -2.78959700   -2.55481600
 C                  0.05365100   -2.99041700   -3.69858600
 C                  1.01136200   -4.00001800   -3.71098000
 C                  1.18430800   -4.79817000   -2.58215500
 C                  0.41112700   -4.55860200   -1.45412600
 F                 -1.60515600   -1.79827700   -2.60705000
 F                 -0.12888900   -2.22874300   -4.77866900
 F                  1.73886900   -4.21272700   -4.79619700
 F                  2.07997900   -5.78087700   -2.59820700
 F                  0.60261700   -5.38333700   -0.41738100
 C                 -0.76613800   -3.51938600    1.31480200
 C                  0.60315200   -3.39573700    1.57973800
 C                  1.20435600   -3.88617100    2.72655300
 C                  0.41859800   -4.50411900    3.69365400
 C                 -0.95206600   -4.61597500    3.50075100
 C                 -1.51884200   -4.12336600    2.33121900
 F                  1.40360700   -2.79403800    0.69186600
 F                  2.52130000   -3.77936600    2.91183500
 F                  0.97674900   -4.95906800    4.81082900
 F                 -1.71109100   -5.17781500    4.44299600
 F                 -2.83904000   -4.30474500    2.19788100
137
xan-B(C6F5)2_He
 Si                 0.00057400   -0.00308300   -2.92782100
 C                  0.22964200   -1.78056800   -3.20580500
 C                 -0.69100600   -2.75329600   -2.76917400
 O                 -1.59720500   -2.35534400   -1.83434000
 C                 -2.26610900   -3.32185600   -1.09080500
 C                 -2.90266500   -2.88029100    0.07892600
 C                 -3.46412700   -3.87702700    0.90002300
 C                 -3.46093800   -5.22096800    0.53722900
 C                 -2.87602800   -5.59725200   -0.66346300
 C                 -2.26981800   -4.65173400   -1.49518800
 C                 -1.67759300   -5.05248200   -2.81772200
 C                 -0.65931100   -4.05222600   -3.27976200
 C                  0.31712800   -4.36699900   -4.22607100
 C                  1.25847700   -3.43263300   -4.65817400
 C                  1.22368600   -2.14706300   -4.13979400
 H                 -3.94349400   -3.58297000    1.82920900
 H                 -3.91379600   -5.96465300    1.18575100
 H                 -2.86851100   -6.64156400   -0.96618900
 H                 -2.47852500   -5.13268600   -3.56902600
 H                 -1.22662100   -6.04858400   -2.74849200
 H                  0.34497700   -5.37912600   -4.62363900
 H                  2.01559600   -3.71281200   -5.38304100
 H                  1.95054400   -1.41063000   -4.47113900
 B                 -3.26659900   -1.42916900    0.50410900
 C                 -3.18592800   -1.14961300    2.05019200
 C                 -4.29195600   -0.76646500    2.81164100
 C                 -4.25806700   -0.66628500    4.19653800
 C                 -3.07304700   -0.95419600    4.86899800
 C                 -1.94547800   -1.33710700    4.14898300
 C                 -2.02047300   -1.42327000    2.76679400
 F                 -5.46782600   -0.52226500    2.20874900
 F                 -5.34280900   -0.31158700    4.88320300
 F                 -3.01848900   -0.86303400    6.19115900
 F                 -0.81002600   -1.61525600    4.79108400
 F                 -0.90211800   -1.76362900    2.10815300
 C                 -3.99027100   -0.39818600   -0.42471500
 C                 -4.23795500    0.92388100   -0.01015700
 C                 -5.17084600    1.75068000   -0.61653400
 C                 -5.87661400    1.28354600   -1.71992100
 C                 -5.63864200    0.00339600   -2.20161000
 C                 -4.70311300   -0.80225600   -1.56573600
 F                 -3.58353200    1.43930600    1.03098900
 F                 -5.41069900    2.97721600   -0.15358700
 F                 -6.74790600    2.07635300   -2.33575200
 F                 -6.29296800   -0.43128500   -3.27987600
 F                 -4.54535200   -2.02368300   -2.08443800
 C                 -1.65340700    0.68626000   -3.20766500
 C                 -2.03690500    1.97010500   -2.77306600
 O                 -1.23978500    2.55864800   -1.83929500
 C                 -1.74450800    3.62039600   -1.09618800
 C                 -1.04448900    3.95316400    0.07335200
 C                 -1.62898900    4.93738900    0.89353600
 C                 -2.79615300    5.60347600    0.53064400
 C                 -3.41406600    5.28260700   -0.66961300
 C                 -2.89588900    4.28582800   -1.50088600
 C                 -3.53767100    3.97167800   -2.82372300
 C                 -3.17884400    2.58962300   -3.28404600
 C                 -3.93917100    1.89887800   -4.22888200
 C                 -3.59911500    0.61622200   -4.65905800
 C                 -2.46737800    0.00593700   -4.14008400
 H                 -1.13491900    5.20752000    1.82226800
 H                 -3.21540400    6.36707900    1.17861200
 H                 -4.32348000    5.79588800   -0.97256100
 H                 -4.62593200    4.07838100   -2.75552300
 H                 -3.20654500    4.70502000   -3.57537000
 H                 -4.83042600    2.37898900   -4.62687300
 H                 -4.21996300    0.09852000   -5.38273100
 H                 -2.19196500   -0.99213500   -4.46938100
 B                  0.39441800    3.54428200    0.49935600
 C                  0.59602900    3.33753700    2.04591200
 C                  1.48008700    4.10591800    2.80608700
 C                  1.54976000    4.02895700    4.19113800
 C                  0.70834100    3.14729900    4.86497200
 C                 -0.18619500    2.36014600    4.14620200
 C                 -0.22305400    2.46555200    2.76382900
 F                  2.27890600    5.00169900    2.20170400
 F                  2.39859500    4.79285300    4.87663100
 F                  0.75978100    3.05679600    6.18731700
 F                 -0.99447900    1.51664300    4.78970900
 F                 -1.07599000    1.66509400    2.10638400
 C                  1.64930600    3.65311700   -0.42921700
 C                  1.65670400    4.47055700   -1.57154400
 C                  2.82266700    4.87526500   -2.20822000
 C                  4.04977000    4.44012400   -1.72618400
 C                  4.10040700    3.59721000   -0.62132600
 C                  2.91748700    3.20576500   -0.01386100
 F                  0.52061400    4.94594300   -2.09034300
 F                  2.77429600    5.65842900   -3.28713700
 F                  5.17245100    4.79586800   -2.34268900
 F                  5.28193100    3.19087000   -0.15755900
 F                  3.03586700    2.38357400    1.02917700
 C                  1.42460200    1.08351800   -3.21145600
 C                  2.72816600    0.77308200   -2.77704400
 O                  2.83847200   -0.20963700   -1.84119100
 C                  4.01028000   -0.30223800   -1.09780500
 C                  3.94772200   -1.07102900    0.07426500
 C                  5.09230900   -1.05537500    0.89446400
 C                  6.25364100   -0.38045600    0.52904800
 C                  6.28539000    0.31106900   -0.67348400
 C                  5.16292800    0.35961800   -1.50469200
 C                  5.21223900    1.06922600   -2.82926800
 C                  3.83616900    1.44984000   -3.29006300
 C                  3.61856200    2.45220700   -4.23663700
 C                  2.33782800    2.79964600   -4.66663300
 C                  1.24294300    2.12695400   -4.14572000
 H                  5.07853900   -1.61504600    1.82515900
 H                  7.12460300   -0.39805800    1.17699900
 H                  7.18524700    0.83987600   -0.97827900
 H                  5.68097500    0.41356900   -3.57947100
 H                  5.84950200    1.95799400   -2.76334100
 H                  4.48027100    2.98240200   -4.63610400
 H                  2.20045100    3.59499500   -5.39169600
 H                  0.24096900    2.38799000   -4.47489900
 B                  2.87411700   -2.11141900    0.50332000
 C                  2.59461200   -2.17934200    2.05014700
 C                  2.24759600   -1.03336600    2.76630000
 C                  2.13721100   -1.01077400    4.14863100
 C                  2.37277200   -2.17774000    4.86918600
 C                  2.71729300   -3.34779100    4.19713200
 C                  2.81908800   -3.32781400    2.81207700
 F                  1.97987000    0.10426100    2.10707800
 F                  1.80890200    0.11142700    4.79037400
 F                  2.26816200   -2.17531100    6.19149900
 F                  2.95547400   -4.46360700    4.88428500
 F                  3.19617000   -4.46814800    2.20932700
 C                  2.34013200   -3.25487600   -0.42237500
 C                  1.31769700   -4.12731600   -0.00470800
 C                  1.06405300   -5.34891900   -0.60875300
 C                  1.81915500   -5.73036300   -1.71242000
 C                  2.81021000   -4.88740000   -2.19694700
 C                  3.04380700   -3.67370500   -1.56372600
 F                  0.54659400   -3.81505700    1.03732100
 F                  0.12067700   -6.16679800   -0.14258600
 F                  1.56515300   -6.88214000   -2.32551600
 F                  3.51192300   -5.24070700   -3.27515700
 F                  4.02396200   -2.92961600   -2.08482500
 He                -0.00317500    0.00754400   -0.03804200
137
xan-B(C6F5)2_Ne
 Si                -0.00013400    0.00054800   -2.93784400
 C                 -1.50085200   -0.97645200   -3.21983800
 C                 -2.77652800   -0.57232600   -2.78094600
 O                 -2.81167200    0.41214300   -1.84066500
 C                 -3.97112000    0.58706100   -1.09312300
 C                 -3.84936200    1.34405600    0.08240600
 C                 -4.99021500    1.40885300    0.90549800
 C                 -6.19896600    0.82310900    0.54032300
 C                 -6.28453500    0.14219400   -0.66563800
 C                 -5.17060100    0.01456800   -1.50001500
 C                 -5.27552700   -0.68295000   -2.82779900
 C                 -3.93265800   -1.16334100   -3.29335800
 C                 -3.79204200   -2.17565600   -4.24405200
 C                 -2.54149500   -2.61480500   -4.67877700
 C                 -1.39865300   -2.02589200   -4.15886100
 H                 -4.93325500    1.96253100    1.83810500
 H                 -7.06482700    0.90199500    1.19054000
 H                 -7.22182500   -0.31684200   -0.97070600
 H                 -5.69509700    0.00965200   -3.57391800
 H                 -5.97764800   -1.52164500   -2.76459100
 H                 -4.69150200   -2.63933700   -4.64300300
 H                 -2.46476400   -3.41555000   -5.40685600
 H                 -0.41933700   -2.35814900   -4.49224700
 B                 -2.70422000    2.30552500    0.50834300
 C                 -2.42256400    2.36670500    2.05559900
 C                 -2.55282800    3.53834300    2.80467800
 C                 -2.44309500    3.56740100    4.18888600
 C                 -2.18880400    2.38237700    4.87485200
 C                 -2.05064300    1.19168200    4.16827900
 C                 -2.16604400    1.20581100    2.78611400
 F                 -2.84191300    4.69778700    2.18996600
 F                 -2.58950700    4.70703100    4.86248700
 F                 -2.07885100    2.38827500    6.19664700
 F                 -1.81091600    0.05441300    4.82244100
 F                 -1.99492500    0.04068600    2.14299000
 C                 -2.08659300    3.40067000   -0.42440800
 C                 -1.00353400    4.19855600   -0.01066100
 C                 -0.66552700    5.39870700   -0.61619300
 C                 -1.39218600    5.83044000   -1.72041600
 C                 -2.44010500    5.05836200   -2.20303200
 C                 -2.75949800    3.86614700   -1.56629700
 F                 -0.25515300    3.83374800    1.03099400
 F                  0.33153200    6.15037900   -0.15032100
 F                 -1.05828600    6.96069900   -2.33523400
 F                 -3.11621800    5.45827100   -3.28130300
 F                 -3.79178900    3.19417300   -2.08464300
 C                 -0.09575700    1.78898800   -3.21822300
 C                  0.89184400    2.69146800   -2.77840600
 O                  1.76183300    2.22896200   -1.83837000
 C                  2.49365200    3.14484700   -1.09052500
 C                  3.08911300    2.65964800    0.08406900
 C                  3.71612000    3.61438300    0.90781400
 C                  3.81294800    4.95447000    0.54400000
 C                  3.26531400    5.37030100   -0.66117100
 C                  2.59737800    4.47027900   -1.49613600
 C                  2.04509600    4.91133000   -2.82317200
 C                  0.95799000    3.98863300   -3.28974400
 C                  0.01149700    4.37345200   -4.24075400
 C                 -0.99380600    3.51021200   -4.67651200
 C                 -1.05541100    2.22575400   -4.15728900
 H                  4.16761500    3.28729400    1.83987000
 H                  4.31452000    5.66421800    1.19469700
 H                  3.33621400    6.41186000   -0.96517600
 H                  1.66928800    5.93843200   -2.75849600
 H                  2.85447500    4.92989900   -3.56948200
 H                  0.05976400    5.38450300   -4.63903600
 H                 -1.72536600    3.84452000   -5.40468000
 H                 -1.83266300    1.54393200   -4.49131900
 B                  3.34937700    1.18680300    0.50861600
 C                  3.26095200    0.91121600    2.05554900
 C                  4.34064600    0.43886000    2.80514000
 C                  4.31026500    0.32923600    4.18934500
 C                  3.15625300    0.70078100    4.87471200
 C                  2.05606000    1.17575200    4.16755400
 C                  2.12669000    1.26865300    2.78545400
 F                  5.48993400    0.11060300    2.19103300
 F                  5.37039700   -0.11298800    4.86350600
 F                  3.10577600    0.60265400    6.19648700
 F                  0.95077800    1.53630400    4.82109100
 F                  1.03219900    1.70228700    2.14166600
 C                  3.99032300    0.10563800   -0.42459800
 C                  4.73075100    0.45727200   -1.56537300
 C                  5.60504100   -0.41407300   -2.20191600
 C                  5.75031700   -1.70795400   -1.72027300
 C                  5.01236500   -2.12293100   -0.61712000
 C                  4.14046900   -1.23148000   -0.01180200
 F                  4.66465000    1.68778100   -2.08242800
 F                  6.29011000   -0.02689500   -3.27916800
 F                  6.56336700   -2.56111600   -2.33511200
 F                  5.16533600   -3.36255100   -0.15221300
 F                  3.44934700   -1.69874000    1.02852000
 C                  1.59673900   -0.81025600   -3.21845000
 C                  1.88511500   -2.11685600   -2.77921000
 O                  1.04933600   -2.64041500   -1.84010400
 C                  1.47763200   -3.73144900   -1.09184700
 C                  0.75976900   -4.00509500    0.08266100
 C                  1.27396200   -5.02489400    0.90661400
 C                  2.38691600   -5.77771200    0.54311400
 C                  3.02095500   -5.51070300   -0.66187400
 C                  2.57462800   -4.48277100   -1.49701400
 C                  3.23300600   -4.22414400   -2.82375500
 C                  2.97671100   -2.82132400   -3.28973200
 C                  3.78399700   -2.19254200   -4.23909600
 C                  3.53836500   -0.89025200   -4.67427600
 C                  2.45536400   -0.19615100   -4.15608900
 H                  0.76501100   -5.25271800    1.83861900
 H                  2.75144600   -6.56653600    1.19395900
 H                  3.88826900   -6.09192700   -0.96557100
 H                  2.84509800   -4.93431500   -3.57048100
 H                  4.31051800   -4.41153200   -2.75879300
 H                  4.63653300   -2.73876000   -4.63662200
 H                  4.19418000   -0.42273800   -5.40126700
 H                  2.25304000    0.81798100   -4.48950800
 B                 -0.64609500   -3.49455400    0.50722300
 C                 -0.84111200   -3.28117400    2.05426500
 C                  0.03562400   -2.47858100    2.78526500
 C                 -0.01084800   -2.37122300    4.16734900
 C                 -0.97358100   -3.08592300    4.87336600
 C                 -1.87235600   -3.89863900    4.18691900
 C                 -1.79139200   -3.97939100    2.80277200
 F                  0.95967800   -1.74812200    2.14264500
 F                  0.85376600   -1.59486400    4.82194800
 F                 -1.03464700   -2.99331000    6.19508600
 F                 -2.78678100   -4.59486100    4.85999700
 F                 -2.65077800   -4.80930700    2.18762300
 C                 -1.90254600   -3.50746600   -0.42653900
 C                 -3.13538200   -2.96838100   -0.01384000
 C                 -4.34326500   -3.27570700   -0.62031500
 C                 -4.35299400   -4.12102200   -1.72442600
 C                 -3.16000800   -4.64263400   -2.20601300
 C                 -1.96829100   -4.32291800   -1.56849000
 F                 -3.19444700   -2.13791900    1.02780200
 F                 -5.49308400   -2.78789100   -0.15540100
 F                 -5.49834500   -4.39721700   -2.33994000
 F                 -3.16741300   -5.42831800   -3.28413700
 F                 -0.86982800   -4.88124000   -2.08573100
 Ne                -0.00098800   -0.00034700   -0.08789200
137
xan-B(C6F5)2_Ar
 Si                 0.02388500    0.01999500   -2.90343200
 C                 -1.74042500   -0.22628400   -3.24391900
 C                 -2.73673600    0.66387300   -2.80686100
 O                 -2.37066400    1.55885700   -1.84541500
 C                 -3.36170600    2.18190100   -1.09778100
 C                 -2.95073000    2.79442100    0.09702800
 C                 -3.97220900    3.31030100    0.91894900
 C                 -5.30976700    3.28983100    0.53446300
 C                 -5.65460600    2.73424300   -0.68943300
 C                 -4.68471500    2.17072900   -1.52323100
 C                 -5.05138900    1.60916200   -2.86921400
 C                 -4.02577500    0.62005800   -3.33953300
 C                 -4.30517800   -0.34004800   -4.31388100
 C                 -3.34299000   -1.24920100   -4.75178000
 C                 -2.06548800   -1.19777700   -4.21119300
 H                 -3.70286800    3.77048800    1.86490200
 H                 -6.07296000    3.70880900    1.18312300
 H                 -6.69354700    2.71651200   -1.00983400
 H                 -5.13004800    2.42979700   -3.59906600
 H                 -6.04109400    1.14077800   -2.83095200
 H                 -5.30946400   -0.37916500   -4.72980100
 H                 -3.59403500   -1.99448200   -5.49932100
 H                 -1.30694400   -1.89913700   -4.54840400
 B                 -1.51681700    3.19634800    0.53459700
 C                 -1.24088600    3.15011200    2.08501800
 C                 -0.86437300    4.27761100    2.81971700
 C                 -0.74115600    4.27398900    4.20295000
 C                 -0.99772600    3.09873500    4.90533900
 C                 -1.37687600    1.95184600    4.21521800
 C                 -1.48970600    1.99871600    2.83335500
 F                 -0.64691700    5.44476100    2.19074600
 F                 -0.39384300    5.37820600    4.86118100
 F                 -0.88422700    3.07381100    6.22643100
 F                 -1.63128500    0.82565600    4.88248400
 F                 -1.83364700    0.86009600    2.21041000
 C                 -0.48857300    3.92192400   -0.39835700
 C                  0.82581800    4.19521600    0.02364300
 C                  1.64032000    5.14081900   -0.57872400
 C                  1.17165500    5.83004800   -1.69197100
 C                 -0.09842300    5.56401600   -2.18471100
 C                 -0.89378000    4.61934100   -1.54882900
 F                  1.34406800    3.55576000    1.07363800
 F                  2.85252000    5.41516800   -0.09803700
 F                  1.95126800    6.71832500   -2.30013400
 F                 -0.53860600    6.20965600   -3.26556500
 F                 -2.11030000    4.44625900   -2.07387400
 C                  0.69461600    1.67629100   -3.21353900
 C                  1.96121000    2.08690500   -2.76219600
 O                  2.54603000    1.30776200   -1.80821900
 C                  3.58068900    1.83966800   -1.04933400
 C                  3.90023200    1.15789000    0.13581600
 C                  4.85605200    1.76925900    0.97077800
 C                  5.51165200    2.94195200    0.60648300
 C                  5.20880100    3.53791800   -0.60949300
 C                  4.23694000    2.99550000   -1.45509600
 C                  3.94036300    3.61608500   -2.79244200
 C                  2.57266200    3.23135500   -3.27533900
 C                  1.88846400    3.96643200   -4.24535200
 C                  0.62238100    3.59545300   -4.69658700
 C                  0.02244700    2.45777600   -4.17428200
 H                  5.11530800    1.29047500    1.91034800
 H                  6.25502800    3.38144300    1.26451700
 H                  5.71662300    4.44992600   -0.91412000
 H                  4.03011600    4.70648300   -2.73583700
 H                  4.69356700    3.28581100   -3.52442100
 H                  2.36099900    4.86004500   -4.64688100
 H                  0.10843600    4.19598300   -5.43986700
 H                 -0.96195600    2.15698000   -4.52261900
 B                  3.52786700   -0.29153600    0.54793500
 C                  3.34206200   -0.53311400    2.09328500
 C                  4.12903600   -1.43130000    2.81862400
 C                  4.05196800   -1.56174100    4.19911900
 C                  3.15006700   -0.77091100    4.90755700
 C                  2.34624200    0.13755000    4.22632000
 C                  2.45640900    0.23761300    2.84698400
 F                  5.04029400   -2.18711700    2.18337600
 F                  4.83358600   -2.42165600    4.84927800
 F                  3.05992900   -0.88145500    6.22611600
 F                  1.48469600    0.90141600    4.89932200
 F                  1.64088900    1.10765700    2.23017700
 C                  3.65140200   -1.53065700   -0.40186200
 C                  4.46928500   -1.51187500   -1.54401200
 C                  4.89523600   -2.66389200   -2.19273600
 C                  4.48592400   -3.90370000   -1.72137600
 C                  3.64554200   -3.98088400   -0.61606100
 C                  3.22793600   -2.81131200   -0.00112800
 F                  4.93176400   -0.36411100   -2.04819800
 F                  5.68184200   -2.59013400   -3.26727400
 F                  4.86779400   -5.01405800   -2.34419800
 F                  3.27150100   -5.17469300   -0.15695500
 F                  2.40520500   -2.95422000    1.03955000
 C                  1.12535300   -1.38421800   -3.22312000
 C                  0.84442500   -2.69327800   -2.79329500
 O                 -0.13134300   -2.82704600   -1.84987400
 C                 -0.18825900   -3.99860300   -1.10540900
 C                 -0.94920000   -3.95361000    0.07372300
 C                 -0.89941500   -5.09761000    0.89437200
 C                 -0.20339000   -6.24369900    0.52087600
 C                  0.47476200   -6.26054500   -0.68960500
 C                  0.49307500   -5.13657000   -1.52016900
 C                  1.18837200   -5.17004600   -2.85310200
 C                  1.53868200   -3.78598800   -3.31426600
 C                  2.52704500   -3.54585200   -4.27064900
 C                  2.83957700   -2.25741900   -4.70215300
 C                  2.14688500   -1.17789100   -4.17154100
 H                 -1.45112400   -5.09732300    1.82977000
 H                 -0.19638400   -7.11566200    1.16771800
 H                  1.01708000   -7.14990100   -1.00161300
 H                  0.53201100   -5.64848700   -3.59644800
 H                  2.08899700   -5.79146600   -2.79876400
 H                  3.07092200   -4.39521300   -4.67793200
 H                  3.62343100   -2.10054900   -5.43577500
 H                  2.38015000   -0.16975000   -4.50324200
 B                 -2.02572800   -2.91693700    0.49318000
 C                 -2.15340600   -2.65870900    2.04185200
 C                 -1.04635000   -2.29783200    2.81051300
 C                 -1.08759900   -2.17646400    4.19190200
 C                 -2.28257400   -2.42252400    4.86015200
 C                 -3.41482100   -2.79080900    4.13704300
 C                 -3.33077200   -2.89945000    2.75524600
 F                  0.12199500   -2.02454400    2.20833500
 F                  0.00178400   -1.83132600    4.87919100
 F                 -2.34242100   -2.31137300    6.18033700
 F                 -4.55608900   -3.04395200    4.77472400
 F                 -4.43760000   -3.29805600    2.10635100
 C                 -3.14940100   -2.38449000   -0.45928400
 C                 -4.04910000   -1.38380000   -0.04815000
 C                 -5.26587400   -1.14870600   -0.66822200
 C                 -5.61068700   -1.89394300   -1.79040900
 C                 -4.73825300   -2.85987000   -2.27291700
 C                 -3.53330500   -3.08046700   -1.61806700
 F                 -3.77075600   -0.62083700    1.01032300
 F                 -6.11564000   -0.23563200   -0.19909600
 F                 -6.75815000   -1.65691400   -2.41803200
 F                 -5.05923400   -3.55772100   -3.36319000
 F                 -2.76859300   -4.04711700   -2.13407800
 Ar                -0.00720600    0.01324000   -0.16845900
137
xan-B(C6F5)2_Kr
 Si                 0.00399000   -0.00033600   -2.85751700
 C                 -1.21206700   -1.29932300   -3.23177400
 C                 -2.54347800   -1.22349000   -2.79445200
 O                 -2.80463600   -0.29495100   -1.82765900
 C                 -3.96380700   -0.41831800   -1.07722100
 C                 -4.01573500    0.32417200    0.11362500
 C                 -5.13196400    0.09987900    0.94306900
 C                 -6.17007100   -0.74779300    0.56814000
 C                 -6.10325000   -1.40191500   -0.65426200
 C                 -4.99737100   -1.24800600   -1.49533900
 C                 -4.94520400   -1.92089500   -2.83979700
 C                 -3.53113000   -2.05217000   -3.32574900
 C                 -3.15935200   -2.96484700   -4.31525000
 C                 -1.84346100   -3.06933400   -4.76360900
 C                 -0.86922200   -2.24304900   -4.21705700
 H                 -5.20178200    0.63469400    1.88565700
 H                 -7.02539900   -0.88945100    1.22162100
 H                 -6.91002300   -2.06041400   -0.96715900
 H                 -5.52921900   -1.33395500   -3.56546700
 H                 -5.42331700   -2.90569800   -2.79272200
 H                 -3.92337200   -3.61567400   -4.73448900
 H                 -1.58157500   -3.79766500   -5.52408400
 H                  0.15888000   -2.31633800   -4.56104000
 B                 -3.13889200    1.53451100    0.52852400
 C                 -2.90006800    1.69611700    2.07760900
 C                 -3.33529800    2.81327600    2.79404500
 C                 -3.25204700    2.90510100    4.17747500
 C                 -2.71090000    1.84287300    4.89788800
 C                 -2.26461700    0.70984800    4.22481300
 C                 -2.36452000    0.66074600    2.84247300
 F                 -3.90239600    3.84404200    2.14525600
 F                 -3.69297100    3.98589900    4.81805600
 F                 -2.62240500    1.91013000    6.21946800
 F                 -1.75263500   -0.31347400    4.90910700
 F                 -1.88968000   -0.43989700    2.23339700
 C                 -2.77481800    2.72361200   -0.42162200
 C                 -1.92643700    3.76448600   -0.00014000
 C                 -1.88758600    5.01053800   -0.60498900
 C                 -2.67556700    5.24472700   -1.72678300
 C                 -3.48953800    4.23538200   -2.22230600
 C                 -3.52039200    3.00492600   -1.57905800
 F                 -1.12708300    3.59607600    1.05511500
 F                 -1.12828300    5.99131400   -0.11850000
 F                 -2.62497400    6.42228800   -2.34026900
 F                 -4.23069500    4.45499800   -3.30880100
 F                 -4.35869000    2.10560900   -2.10116800
 C                 -0.51276500    1.70271600   -3.23004000
 C                  0.21813000    2.81731400   -2.79050800
 O                  1.15148400    2.57818800   -1.82262700
 C                  1.62293400    3.64294600   -1.07032000
 C                  2.29048100    3.31512500    0.12085800
 C                  2.65304300    4.39279700    0.95232600
 C                  2.43831800    5.71616000    0.57891600
 C                  1.84003600    5.98694500   -0.64392400
 C                  1.42160200    4.95337500   -1.48696900
 C                  0.81443300    5.24624300   -2.83181400
 C                 -0.00565000    4.08775700   -3.32003500
 C                 -0.98135800    4.22341800   -4.30991900
 C                 -1.72922500    3.13659800   -4.76048200
 C                 -1.50075800    1.87892900   -4.21580500
 H                  3.14984200    4.18459500    1.89531400
 H                  2.74217900    6.52688500    1.23396100
 H                  1.67348500    7.01528100   -0.95567100
 H                  0.20063600    6.15268000   -2.78441100
 H                  1.61559000    5.45931200   -3.55632600
 H                 -1.16300100    5.21111700   -4.72767800
 H                 -2.49055400    3.27498000   -5.52114900
 H                 -2.07795200    1.02560100   -4.56132800
 B                  2.89946000    1.94987600    0.53463600
 C                  2.91707600    1.66000100    2.08331800
 C                  4.10073200    1.47534700    2.80133600
 C                  4.13630900    1.35547900    4.18465400
 C                  2.94478000    1.41890800    4.90325900
 C                  1.74171600    1.60156400    4.22852900
 C                  1.75148500    1.71464200    2.84637200
 F                  5.27781600    1.44959200    2.15418500
 F                  5.29149500    1.19406200    4.82682700
 F                  2.95652300    1.30681500    6.22470800
 F                  0.59855600    1.67046200    4.91116100
 F                  0.56211600    1.85665000    2.23551300
 C                  3.74871500    1.04163500   -0.41563000
 C                  4.36650100    1.54776300   -1.57194000
 C                  5.41654300    0.90577900   -2.21537000
 C                  5.88253200   -0.30472900   -1.72098700
 C                  5.28492500   -0.87070800   -0.60000400
 C                  4.22512000   -0.21423100    0.00481100
 F                  4.00867100    2.72461000   -2.09257500
 F                  5.97881700    1.43912700   -3.30043700
 F                  6.87743400   -0.93707500   -2.33413200
 F                  5.75435500   -2.01889900   -0.11384300
 F                  3.67909100   -0.82323400    1.05921900
 C                  1.73719800   -0.40509000   -3.22909300
 C                  2.33546100   -1.59593000   -2.78915200
 O                  1.65967000   -2.28446900   -1.82255000
 C                  2.34417200   -3.22617700   -1.06974500
 C                  1.72511600   -3.63991700    0.12098200
 C                  2.47569300   -4.49368400    0.95285700
 C                  3.72887600   -4.97062000    0.58032400
 C                  4.26383800   -4.58828100   -0.64205900
 C                  3.57962700   -3.70820100   -1.48548100
 C                  4.13858200   -3.32896900   -2.82963400
 C                  3.54746300   -2.03855000   -3.31788600
 C                  4.15450200   -1.26168600   -4.30698800
 C                  3.58890700   -0.06978400   -4.75758900
 C                  2.38538500    0.36225000   -4.21392900
 H                  2.04591100   -4.81966800    1.89539600
 H                  4.27785100   -5.63982400    1.23566800
 H                  5.23756600   -4.95917400   -0.95302300
 H                  3.92219100   -4.12884200   -3.55456600
 H                  5.23053600   -3.25189000   -2.78119300
 H                  5.10052700   -1.59925100   -4.72430200
 H                  4.09063100    0.51995700   -5.51776200
 H                  1.93620900    1.28936600   -4.55954200
 B                  0.23794900   -3.48371100    0.53312200
 C                 -0.02353900   -3.35485000    2.08178100
 C                  0.60665900   -2.37401400    2.84642800
 C                  0.51251500   -2.31051700    4.22863600
 C                 -0.24858800   -3.26108800    4.90169000
 C                 -0.89941100   -4.26001800    4.18143400
 C                 -0.77651700   -4.28785100    2.79821900
 F                  1.32494000   -1.41421900    2.23739700
 F                  1.14387100   -1.35616000    4.91284100
 F                 -0.35271200   -3.21651100    6.22309200
 F                 -1.61797200   -5.17990600    4.82201400
 F                 -1.38732600   -5.29341100    2.14950000
 C                 -0.97268600   -3.76317000   -0.41854100
 C                 -2.29880900   -3.54956200    0.00168600
 C                 -3.39651200   -4.13899200   -0.60461600
 C                 -3.20396800   -4.93781900   -1.72662300
 C                 -1.92230100   -5.13743800   -2.22093000
 C                 -0.84211800   -4.54906300   -1.57615700
 F                 -2.55427700   -2.77431000    1.05737000
 F                 -4.62594200   -3.97309900   -0.11877000
 F                 -4.24827700   -5.48335900   -2.34101500
 F                 -1.74056800   -5.88893000   -3.30733600
 F                  0.35652300   -4.82553400   -2.09664500
 Kr                 0.00110800   -0.00067000   -0.19948900
137
xan-BPh2_start
 Si                 0.00102500    0.00207000   -1.96780300
 C                 -1.56867700   -0.71267200   -2.71744600
 C                 -2.82064900   -0.20701800   -2.35843200
 O                 -2.82473400    0.70981100   -1.33169300
 C                 -3.98005300    0.88779700   -0.61196900
 C                 -3.84105100    1.41703800    0.68272300
 C                 -5.00467300    1.45582600    1.47124700
 C                 -6.24561200    1.05433400    0.97899500
 C                 -6.34513600    0.60843200   -0.33599100
 C                 -5.21552500    0.52159200   -1.15082300
 C                 -5.29437100    0.06020800   -2.58047800
 C                 -3.99962100   -0.57214300   -3.00736200
 C                 -3.91750000   -1.50307500   -4.04262300
 C                 -2.69118300   -2.04060000   -4.42316000
 C                 -1.52838400   -1.63826600   -3.76664600
 H                 -4.92761800    1.82931500    2.48900700
 H                 -7.12812900    1.09972600    1.61141800
 H                 -7.30969500    0.30812600   -0.74159900
 H                 -5.52048800    0.91977400   -3.23236500
 H                 -6.12519900   -0.64424200   -2.70888200
 H                 -4.83090400   -1.80647000   -4.55144700
 H                 -2.63959800   -2.76556200   -5.23141100
 H                 -0.56970900   -2.04467000   -4.07783300
 B                 -2.57042200    2.13857600    1.24822400
 C                 -2.27706800    1.99703200    2.77958400
 C                 -2.03702200    3.12918900    3.58201100
 C                 -1.88397300    3.02160100    4.96350800
 C                 -1.92930800    1.76718200    5.57316200
 C                 -2.13776800    0.62652300    4.79752000
 C                 -2.32984500    0.74911700    3.42472700
 H                 -2.00148500    4.11208300    3.11829500
 H                 -1.72592200    3.91533400    5.56308100
 H                 -1.79925200    1.67797200    6.64955000
 H                 -2.15530200   -0.35657400    5.25665100
 H                 -2.51574700   -0.14414300    2.83743300
 C                 -1.77361200    3.16927600    0.40010700
 C                 -0.54840200    3.68732600    0.86083700
 C                  0.10709600    4.72170200    0.20440600
 C                 -0.44962100    5.26053200   -0.95487300
 C                 -1.65127800    4.75501700   -1.45237100
 C                 -2.29948400    3.72281500   -0.78323900
 H                 -0.10554600    3.27319800    1.75945700
 H                  1.04810200    5.10014700    0.59182600
 H                  0.05685500    6.06921700   -1.47608600
 H                 -2.07577600    5.16329700   -2.36534500
 H                 -3.24299100    3.34977500   -1.17187800
 C                  0.16759400    1.72042400   -2.71365100
 C                  1.23301600    2.54933200   -2.35350900
 O                  2.03003600    2.09013700   -1.32934300
 C                  2.76183800    2.99918000   -0.60637300
 C                  3.14971200    2.61041100    0.68745700
 C                  3.76431600    3.59672600    1.47920900
 C                  4.03750600    4.87349900    0.99072600
 C                  3.70235100    5.18633500   -0.32370000
 C                  3.06296000    4.25374300   -1.14155400
 C                  2.70332900    4.55677700   -2.57053100
 C                  1.50697600    3.75454200   -2.99902900
 C                  0.65899500    4.15306400   -4.03211000
 C                 -0.42111200    3.36228300   -4.41372900
 C                 -0.65495000    2.15247900   -3.76048900
 H                  4.04822000    3.34060200    2.49658700
 H                  4.51739100    5.61332200    1.62572700
 H                  3.92488500    6.17293400   -0.72638800
 H                  2.51032900    5.62912500   -2.69634000
 H                  3.56036500    4.32293800   -3.22303000
 H                  0.85357100    5.09706500   -4.53832300
 H                 -1.07527200    3.68331100   -5.22027600
 H                 -1.48746700    1.52750100   -4.07253200
 B                  3.13951200    1.14791900    1.24985400
 C                  2.86879100    0.96254300    2.78078700
 C                  3.73371700    0.19508700    3.58454800
 C                  3.56309600    0.11631100    4.96599000
 C                  2.49395600    0.77555300    5.57395900
 C                  1.60545400    1.51898200    4.79670200
 C                  1.80880500    1.62479500    3.42416400
 H                  4.57124300   -0.32172300    3.12209200
 H                  4.26153400   -0.46198400    5.56679700
 H                  2.35103800    0.70737300    6.65025300
 H                  0.75816300    2.01936400    5.25429300
 H                  1.12484300    2.22730100    2.83554200
 C                  3.63556200   -0.05589200    0.40066900
 C                  4.37416400    0.12529600   -0.78471100
 C                  4.94624300   -0.95004900   -1.45517600
 C                  4.78942200   -2.24395900   -0.95697900
 C                  4.04857000   -2.45927300    0.20450200
 C                  3.47800100   -1.37651600    0.86229200
 H                  4.51809800    1.12930500   -1.17399400
 H                  5.50891800   -0.78456400   -2.36972600
 H                  5.23837100   -3.08533600   -1.47921200
 H                  3.91071400   -3.46387600    0.59250900
 H                  2.90124100   -1.55545400    1.76261500
 C                  1.40647000   -0.99962000   -2.71515000
 C                  1.59371900   -2.33647200   -2.35511100
 O                  0.79875600   -2.79783400   -1.33054500
 C                  1.22124100   -3.88591000   -0.60808800
 C                  0.69030000   -4.02825400    0.68546800
 C                  1.23777300   -5.05315200    1.47736400
 C                  2.20762800   -5.92734200    0.98880300
 C                  2.64617900   -5.79298200   -0.32556700
 C                  2.15795100   -4.77295800   -1.14331200
 C                  2.60035400   -4.61230400   -2.57215700
 C                  2.50106600   -3.17536300   -3.00108200
 C                  3.26820800   -2.63954100   -4.03526700
 C                  3.12099400   -1.30910300   -4.41730500
 C                  2.18994000   -0.50267200   -3.76317500
 H                  0.87378500   -5.17133600    2.49463100
 H                  2.60883700   -6.71275500    1.62364000
 H                  3.38984200   -6.47846700   -0.72823900
 H                  1.97090600   -5.23906200   -3.22477500
 H                  3.62633300   -4.97926700   -2.69756200
 H                  3.98887000   -3.27915500   -4.54201200
 H                  3.72450000   -0.90259200   -5.22478900
 H                  2.06323100    0.53054100   -4.07544700
 B                 -0.57292900   -3.28993100    1.24570700
 C                 -0.60220200   -2.96323200    2.77652400
 C                  0.49759700   -2.37255300    3.42274300
 C                  0.50360200   -2.14540400    4.79564900
 C                 -0.58471800   -2.54804900    5.57001700
 C                 -1.68671800   -3.14758100    4.95895700
 C                 -1.69985900   -3.33333800    3.57730000
 H                  1.36125600   -2.07630300    2.83638600
 H                  1.35780900   -1.65945300    5.25581400
 H                 -0.57522400   -2.39133700    6.64651200
 H                 -2.53700800   -3.46697300    5.55748200
 H                 -2.56340100   -3.80278900    3.11214800
 C                 -1.86197300   -3.11943300    0.39385900
 C                 -2.92765700   -2.32230500    0.85287800
 C                 -4.14899100   -2.27456000    0.19209800
 C                 -4.33041400   -3.02409100   -0.96958500
 C                 -3.28748200   -3.80759900   -1.46500900
 C                 -2.07178300   -3.85019100   -0.79161100
 H                 -2.79546800   -1.73336900    1.75335500
 H                 -4.95076600   -1.65236800    0.57791000
 H                 -5.28219100   -2.99177700   -1.49422700
 H                 -3.42372500   -4.37795600   -2.37963000
 H                 -1.27346000   -4.47733400   -1.17854300
 H                 -0.00044200    0.00095900   -0.48886200
137
xan-BPh2_dead-end
 Si                -0.10368000    0.35842700   -0.75128900
 C                  0.42817300    2.03419400   -1.40843900
 C                 -0.24866400    3.20721300   -1.06058100
 O                 -1.39013200    3.04547600   -0.30651500
 C                 -2.35038000    4.02845700   -0.35899100
 C                 -3.67583200    3.63373200   -0.11540000
 C                 -4.65998900    4.63171100   -0.22582800
 C                 -4.34042200    5.95131400   -0.53720400
 C                 -3.01135300    6.29575300   -0.77199500
 C                 -1.99762400    5.34092600   -0.68539700
 C                 -0.54750500    5.67736500   -0.91100100
 C                  0.19513900    4.47657600   -1.42971500
 C                  1.33223000    4.56294900   -2.23681500
 C                  2.01126800    3.41573100   -2.63965900
 C                  1.56410900    2.16543000   -2.21281800
 H                 -5.69870100    4.35660500   -0.06063800
 H                 -5.12159800    6.70331000   -0.60970600
 H                 -2.74829700    7.31989000   -1.03051200
 H                 -0.09454100    6.00598400    0.03899000
 H                 -0.45220300    6.52134800   -1.60408200
 H                  1.68751800    5.54506700   -2.54392900
 H                  2.89726400    3.49010700   -3.26148800
 H                  2.10648700    1.27395600   -2.51058800
 B                 -4.10116800    2.18298400    0.29290100
 C                 -5.41733400    1.61611700   -0.33552100
 C                 -6.32727400    0.87818800    0.44386800
 C                 -7.55062200    0.45600800   -0.07319200
 C                 -7.87326000    0.72400400   -1.40419800
 C                 -6.97409000    1.42862000   -2.20822800
 C                 -5.77389800    1.88677000   -1.66944200
 H                 -6.07487600    0.65086300    1.47646500
 H                 -8.24839600   -0.09087400    0.55685200
 H                 -8.82181200    0.38552400   -1.81488600
 H                 -7.21988400    1.63534700   -3.24733200
 H                 -5.09379300    2.46552000   -2.29080300
 C                 -3.37004100    1.37854500    1.39569900
 C                 -3.40930900   -0.02893300    1.41248500
 C                 -2.86540800   -0.75539300    2.46456700
 C                 -2.28832800   -0.08456300    3.54340500
 C                 -2.22358100    1.30882400    3.54532800
 C                 -2.74061000    2.02865700    2.47198100
 H                 -3.86302400   -0.55614400    0.58057700
 H                 -2.88645500   -1.84112000    2.44522500
 H                 -1.87287100   -0.65034000    4.37290300
 H                 -1.75188000    1.82891200    4.37440900
 H                 -2.67555900    3.11481100    2.47236800
 C                  0.28223500    0.32692600    1.08620800
 C                  0.35951000   -0.85594400    1.83110600
 O                 -0.03360200   -2.01915100    1.19823600
 C                 -0.40827600   -3.09463200    1.97640000
 C                 -1.19794300   -4.06577500    1.35390100
 C                 -1.59499600   -5.16662300    2.12438900
 C                 -1.24647100   -5.27631300    3.47067600
 C                 -0.43921200   -4.30072200    4.04929200
 C                  0.01223600   -3.21107900    3.30323400
 C                  0.97345000   -2.19802400    3.85536100
 C                  0.82492700   -0.88245000    3.14593300
 C                  1.15280400    0.32638200    3.75963100
 C                  1.03361800    1.52504600    3.07190900
 C                  0.62235200    1.51317400    1.74245500
 H                 -2.18998700   -5.95066600    1.65977800
 H                 -1.58460400   -6.12670900    4.05689400
 H                 -0.13200700   -4.38877700    5.08971500
 H                  0.82190000   -2.07153700    4.93434000
 H                  2.00409500   -2.56977400    3.73246200
 H                  1.50362100    0.31541300    4.79023100
 H                  1.28488500    2.46409800    3.55193200
 H                  0.57387700    2.45280500    1.20579000
 B                 -1.59703100   -3.97943600   -0.16263100
 C                 -2.87246000   -3.19509200   -0.58133200
 C                 -4.02614300   -3.24766000    0.22275800
 C                 -5.20710100   -2.62004300   -0.16714900
 C                 -5.24470300   -1.87511700   -1.34674700
 C                 -4.10311700   -1.77969200   -2.14174300
 C                 -2.94273700   -2.45441200   -1.77362800
 H                 -3.99519200   -3.79400000    1.16317100
 H                 -6.08979100   -2.67713900    0.46494500
 H                 -6.15011900   -1.34890700   -1.63102100
 H                 -4.12237100   -1.17739500   -3.04677100
 H                 -2.05980400   -2.38758000   -2.39942300
 C                 -0.78172700   -4.84905500   -1.16316200
 C                 -1.25598700   -5.16061600   -2.45101900
 C                 -0.55562600   -6.01982800   -3.29379800
 C                  0.64196300   -6.59313500   -2.86348800
 C                  1.13544300   -6.30249200   -1.59035800
 C                  0.42741300   -5.44406700   -0.75565400
 H                 -2.20048800   -4.73986300   -2.78507900
 H                 -0.94664100   -6.25325500   -4.28136200
 H                  1.18649700   -7.27102200   -3.51718900
 H                  2.06766600   -6.74882400   -1.25159400
 H                  0.80579500   -5.23090500    0.24094600
 C                  0.85264600   -0.97291600   -1.67567400
 C                  2.03513000   -1.53465400   -1.18149400
 O                  2.69520600   -0.82267500   -0.20981600
 C                  3.97771400   -1.19521800    0.13235100
 C                  4.79379700   -0.16873000    0.61810000
 C                  6.06535900   -0.53033200    1.07973200
 C                  6.51658700   -1.84932300    0.99723800
 C                  5.71793300   -2.81448700    0.38968500
 C                  4.43476700   -2.49779600   -0.06260500
 C                  3.56631000   -3.47494500   -0.80866500
 C                  2.53658900   -2.75564100   -1.63895600
 C                  1.96884400   -3.30058100   -2.79053000
 C                  0.88807400   -2.68370300   -3.41542000
 C                  0.30977400   -1.56113400   -2.82495800
 H                  6.73558600    0.23988300    1.45661900
 H                  7.50822100   -2.11002000    1.35781900
 H                  6.09110700   -3.82749300    0.25173300
 H                  3.04125800   -4.13777800   -0.10249500
 H                  4.18594700   -4.12704100   -1.43589100
 H                  2.36216000   -4.23457000   -3.18157400
 H                  0.46283500   -3.11324200   -4.31747500
 H                 -0.58261000   -1.12316300   -3.26688500
 B                  4.43751300    1.33686300    0.33322900
 C                  4.78407600    1.83414100   -1.10967500
 C                  4.75723200    0.97357800   -2.22372600
 C                  5.11996800    1.41386400   -3.49204500
 C                  5.57700900    2.72227100   -3.67192000
 C                  5.65167300    3.58511200   -2.57918700
 C                  5.24415100    3.14759300   -1.32001600
 H                  4.43478800   -0.05635900   -2.09752300
 H                  5.06287400    0.73473800   -4.33931500
 H                  5.88070100    3.06259100   -4.65923200
 H                  6.01909800    4.60037400   -2.70914100
 H                  5.30246500    3.83181500   -0.47794100
 C                  3.97673800    2.34197100    1.41962200
 C                  3.22826400    3.48751500    1.08577100
 C                  2.88268600    4.42747100    2.05210600
 C                  3.30927100    4.25864000    3.37155000
 C                  4.03855300    3.12312200    3.72860500
 C                  4.34116100    2.16372100    2.76531300
 H                  2.89524400    3.62604000    0.06005200
 H                  2.28929900    5.29652500    1.77740900
 H                  3.05933000    5.00350400    4.12380000
 H                  4.35191700    2.97954300    4.75999900
 H                  4.87794100    1.26294600    3.05391500
 H                 -1.53456600    0.10876700   -1.04987300
136
xan-BPh2_active
 Si                -0.00429700   -0.00186400   -2.40402300
 C                 -0.16683400    1.77815100   -2.73408400
 C                  0.81286700    2.70675600   -2.33748200
 O                  1.65627500    2.30995300   -1.34868900
 C                  2.32539300    3.28502600   -0.61482800
 C                  2.76719800    2.91279500    0.66273000
 C                  3.31097400    3.94120600    1.45381400
 C                  3.45979200    5.24239800    0.97683100
 C                  3.05812500    5.54476900   -0.31957000
 C                  2.48060300    4.56836000   -1.13405500
 C                  2.02357000    4.87950800   -2.53325800
 C                  0.91140000    3.95911700   -2.94527800
 C                 -0.02501100    4.29311000   -3.92230400
 C                 -1.04295400    3.41625600   -4.29709200
 C                 -1.11704100    2.16434500   -3.70345600
 H                  3.64320800    3.69909400    2.45937600
 H                  3.89209100    6.01190100    1.60989400
 H                  3.17472800    6.55387800   -0.70919100
 H                  2.86656400    4.77423300   -3.23430200
 H                  1.69804400    5.92337700   -2.60394800
 H                  0.04053500    5.27262100   -4.39117300
 H                 -1.76763900    3.70788300   -5.05099400
 H                 -1.89105400    1.46481400   -4.00679300
 B                  2.93014000    1.45363600    1.21795000
 C                  2.69113100    1.22066900    2.74189400
 C                  3.63151700    0.50831200    3.51389500
 C                  3.51129800    0.41185600    4.89874200
 C                  2.42142400    0.99651700    5.54423700
 C                  1.46085500    1.68347500    4.80134600
 C                  1.61014200    1.80890000    3.42432200
 H                  4.49358200    0.06091100    3.02600900
 H                  4.26865200   -0.11562900    5.47358500
 H                  2.32145200    0.91947600    6.62438300
 H                  0.60267500    2.13027200    5.29184500
 H                  0.86896600    2.37328100    2.86729300
 C                  3.60720300    0.34741800    0.35802700
 C                  3.61193300   -0.99772600    0.77411400
 C                  4.40780200   -1.95441000    0.15523600
 C                  5.21502400   -1.58662600   -0.92094300
 C                  5.20373100   -0.27012300   -1.38338100
 C                  4.40641100    0.67973300   -0.75297100
 H                  2.99354000   -1.29423100    1.61385300
 H                  4.40490700   -2.97763400    0.51764000
 H                  5.85463700   -2.32522500   -1.39860900
 H                  5.82893400    0.01588500   -2.22510500
 H                  4.43364900    1.70961100   -1.10016100
 C                  1.61805700   -0.75147800   -2.73552900
 C                  1.93356700   -2.06307600   -2.33614200
 O                  1.17078900   -2.59228400   -1.34396500
 C                  1.68277900   -3.65678500   -0.60799000
 C                  1.14229700   -3.84949400    0.67128200
 C                  1.76303100   -4.83196000    1.46407800
 C                  2.81473300   -5.61253700    0.98715200
 C                  3.27450800   -5.41983000   -0.31090700
 C                  2.71556900   -4.43420100   -1.12723200
 C                  3.20992300   -4.19822000   -2.52847500
 C                  2.96763900   -2.77611800   -2.94421500
 C                  3.72255800   -2.13481600   -3.92495100
 C                  3.47107900   -0.81586400   -4.30273000
 C                  2.42529300   -0.12418300   -3.70847300
 H                  1.38943800   -4.99568300    2.47094800
 H                  3.26661100   -6.36958000    1.62156400
 H                  4.08934600   -6.02644500   -0.70046800
 H                  4.27653500   -4.43837300   -2.60124200
 H                  2.69546100   -4.87778000   -3.22612800
 H                  4.53704300   -2.68250400   -4.39423200
 H                  4.08410700   -0.33606800   -5.05941600
 H                  2.20564300    0.89503100   -4.01410700
 B                 -0.20212500   -3.25976500    1.22677300
 C                 -0.28267800   -2.93154500    2.74971600
 C                 -1.36862200   -3.38813400    3.52432600
 C                 -1.39079500   -3.23116700    4.90866100
 C                 -0.33954100   -2.57634700    5.55083700
 C                  0.73449200   -2.08956000    4.80524900
 C                  0.76743800   -2.28637700    3.42888100
 H                 -2.18724000   -3.91317400    3.03896400
 H                 -2.22535600   -3.62212200    5.48567600
 H                 -0.35532700   -2.44755100    6.63056200
 H                  1.55050200   -1.56738200    5.29318500
 H                  1.62577800   -1.92749800    2.86977900
 C                 -1.49974400   -3.29572100    0.36863400
 C                 -1.61377400   -4.15851500   -0.73860700
 C                 -2.83610900   -4.37568100   -1.36639000
 C                 -3.98067000   -3.72416200   -0.90518300
 C                 -3.89329200   -2.83660500    0.16702800
 C                 -2.66579200   -2.62426600    0.78336600
 H                 -0.73646900   -4.69941100   -1.08460400
 H                 -2.90282200   -5.06374800   -2.20502400
 H                 -4.94093200   -3.90995700   -1.38076400
 H                 -4.77699600   -2.32006700    0.52840300
 H                 -2.61136200   -1.93694300    1.62009600
 C                 -1.46538800   -1.03276400   -2.73038500
 C                 -2.75848900   -0.64884700   -2.33047400
 O                 -2.83432400    0.27920200   -1.34082000
 C                 -4.01148200    0.37041900   -0.60395300
 C                 -3.90690000    0.93841200    0.67364400
 C                 -5.06763700    0.89507300    1.46734700
 C                 -6.27010000    0.37378900    0.99285100
 C                 -6.33423400   -0.12462800   -0.30365600
 C                 -5.20178200   -0.13626800   -1.12077300
 C                 -5.24593800   -0.68649400   -2.52033000
 C                 -3.89378300   -1.18946900   -2.93573200
 C                 -3.71720500   -2.16707200   -3.91354600
 C                 -2.44975700   -2.61023000   -4.29134600
 C                 -1.32710200   -2.04859900   -3.70025200
 H                 -5.02174700    1.30340100    2.47298900
 H                 -7.15121300    0.36334000    1.62792200
 H                 -7.26744800   -0.52773700   -0.69136500
 H                 -5.57749900    0.09685600   -3.22006400
 H                 -5.98758600   -1.49006400   -2.59006200
 H                 -4.59938100   -2.59989000   -4.38045700
 H                 -2.34175900   -3.38342500   -5.04572500
 H                 -0.33501900   -2.36899300   -4.00615400
 B                 -2.72285000    1.80821100    1.22624800
 C                 -2.39717000    1.71691000    2.74915500
 C                 -2.36795000    0.48665300    3.43170500
 C                 -2.17820800    0.41958100    4.80782900
 C                 -2.05567500    1.59458100    5.54999000
 C                 -2.09338500    2.83083200    4.90456900
 C                 -2.24322300    2.88706400    3.52040700
 H                 -2.49258900   -0.43705800    2.87548300
 H                 -2.13732400   -0.54709500    5.29827600
 H                 -1.93399900    1.54621200    6.62957200
 H                 -2.00953600    3.75025300    5.47895000
 H                 -2.28565500    3.85742300    3.03261900
 C                 -2.10437500    2.94725300    0.36502600
 C                 -0.93894700    3.62114600    0.77750200
 C                 -0.50883500    4.78906200    0.15891100
 C                 -1.23415800    5.30711600   -0.91371600
 C                 -2.37138800    4.64158800   -1.37299700
 C                 -2.79496100    3.47594100   -0.74270800
 H                 -0.37032100    3.23134900    1.61429500
 H                  0.38090500    5.29613300    0.51883600
 H                 -0.91463100    6.23060100   -1.39108600
 H                 -2.93419100    5.04227800   -2.21197900
 H                 -3.70262800    2.98667500   -1.08719900
137
xan-BPh2_He
 Si                -0.00092900    0.01039600   -2.39963400
 C                  0.60443500   -1.67046500   -2.73492600
 C                 -0.10885200   -2.81944500   -2.34664200
 O                 -1.02724400   -2.65708500   -1.35810200
 C                 -1.42440800   -3.77536000   -0.63055500
 C                 -1.94446500   -3.53755700    0.64980000
 C                 -2.20593700   -4.67640200    1.43333400
 C                 -2.01741400   -5.96908700    0.94744600
 C                 -1.55419600   -6.14968300   -0.35112200
 C                 -1.24778600   -5.05239300   -1.15868100
 C                 -0.73101700   -5.22567700   -2.56079500
 C                  0.11400600   -4.05178000   -2.96265400
 C                  1.10651500   -4.13226900   -3.93799200
 C                  1.87041700   -3.02420300   -4.30385700
 C                  1.62332200   -1.79809300   -3.70327400
 H                 -2.58751000   -4.53411500    2.44046700
 H                 -2.23713100   -6.82789100    1.57510800
 H                 -1.40970400   -7.15230200   -0.74807100
 H                 -1.57543200   -5.32717100   -3.26071600
 H                 -0.15496400   -6.15413500   -2.64260100
 H                  1.29159500   -5.09354800   -4.41260200
 H                  2.64719800   -3.11803100   -5.05643700
 H                  2.19555100   -0.92366000   -4.00046600
 B                 -2.47221700   -2.17213300    1.21541500
 C                 -2.29722000   -1.89262200    2.74020900
 C                 -3.38075900   -1.43079100    3.51493800
 C                 -3.28218200   -1.30206900    4.89881800
 C                 -2.07879600   -1.59633400    5.54035600
 C                 -0.98212800   -2.02987600    4.79481300
 C                 -1.10244500   -2.19544400    3.41920700
 H                 -4.32822700   -1.21068700    3.03001700
 H                 -4.14370000   -0.97511000    5.47600800
 H                 -1.99587500   -1.49106800    6.61952900
 H                 -0.03809300   -2.24899600    5.28227900
 H                 -0.24836500   -2.56439300    2.86008000
 C                 -3.40357500   -1.26459500    0.36087700
 C                 -3.73445400    0.03840100    0.77927300
 C                 -4.74104700    0.77320300    0.16426500
 C                 -5.43783800    0.22078600   -0.91021800
 C                 -5.10784700   -1.05289500   -1.37479800
 C                 -4.10108000   -1.78065300   -0.74830400
 H                 -3.20333600    0.47513700    1.61750400
 H                 -4.98629000    1.76608200    0.52809000
 H                 -6.23953300    0.78185500   -1.38477200
 H                 -5.64742100   -1.48178100   -2.21508400
 H                 -3.87734700   -2.78567600   -1.09734700
 C                 -1.76040200    0.32841400   -2.72733600
 C                 -2.39734900    1.51851300   -2.33007600
 O                 -1.79362700    2.22748600   -1.34015900
 C                 -2.56108400    3.12577900   -0.60405400
 C                 -2.09031800    3.44970800    0.67642400
 C                 -2.94294100    4.24079400    1.46789700
 C                 -4.15849200    4.72667400    0.98937600
 C                 -4.55138900    4.42349200   -0.30956100
 C                 -3.75722500    3.61445000   -1.12495300
 C                 -4.17063100    3.26182900   -2.52775000
 C                 -3.57832400    1.94521000   -2.93916600
 C                 -4.14799300    1.13137100   -3.91689900
 C                 -3.57165700   -0.08209800   -4.29180900
 C                 -2.38399300   -0.48457700   -3.69806800
 H                 -2.62529900    4.49406300    2.47543200
 H                 -4.78998600    5.34265600    1.62305800
 H                 -5.49338300    4.80201700   -0.70077600
 H                 -5.26300400    3.22813800   -2.60604900
 H                 -3.83834000    4.04773400   -3.22429000
 H                 -5.07474000    1.45441400   -4.38630200
 H                 -4.04410200   -0.70362000   -5.04617700
 H                 -1.91401800   -1.41568700   -4.00229200
 B                 -0.64208400    3.21961600    1.23529500
 C                 -0.48252400    2.91652200    2.75720200
 C                  0.46698200    3.61185700    3.53345200
 C                  0.53460300    3.45014200    4.91569900
 C                 -0.32467200    2.55526400    5.55380200
 C                 -1.25687800    1.83479200    4.80663200
 C                 -1.34497900    2.03354200    3.43300400
 H                  1.13348200    4.32225900    3.05139900
 H                  1.25477500    4.02350800    5.49439300
 H                 -0.27083900    2.42161200    6.63167700
 H                 -1.92138800    1.12750600    5.29133700
 H                 -2.09760800    1.48781200    2.87272800
 C                  0.60669900    3.57775600    0.37878900
 C                  0.50575300    4.45060900   -0.72165400
 C                  1.63787900    4.96213800   -1.34806200
 C                  2.90707300    4.60417000   -0.89198900
 C                  3.03965700    3.71419800    0.17364400
 C                  1.90146500    3.20611800    0.78825200
 H                 -0.47732800    4.76446300   -1.06375400
 H                  1.53419900    5.65194600   -2.18148800
 H                  3.79273000    5.02067400   -1.36614600
 H                  4.02304600    3.42489000    0.53085800
 H                  2.01586900    2.51929800    1.61926700
 C                  1.15327200    1.37725200   -2.72145500
 C                  2.50424900    1.33068100   -2.33060100
 O                  2.82070700    0.44781400   -1.34696800
 C                  3.98635500    0.65806800   -0.61558300
 C                  4.03800300    0.08070400    0.66125300
 C                  5.15374700    0.41835900    1.44890500
 C                  6.18012900    1.23059300    0.96998900
 C                  6.10743100    1.73025800   -0.32561300
 C                  5.00534100    1.45235400   -1.13691000
 C                  4.90004300    1.99448500   -2.53620100
 C                  3.46176700    2.14314500   -2.93966100
 C                  3.03776200    3.04957000   -3.90994200
 C                  1.69694000    3.16059600   -4.27749100
 C                  0.75696600    2.33024800   -3.68422300
 H                  5.21951700    0.01027200    2.45354800
 H                  7.03275500    1.46529300    1.60063900
 H                  6.90443100    2.35885500   -0.71721900
 H                  5.41068900    1.31734400   -3.23903300
 H                  5.41721000    2.95749000   -2.61167500
 H                  3.77910700    3.69290200   -4.37908100
 H                  1.39171500    3.88536600   -5.02589300
 H                 -0.28579400    2.39130500   -3.98305600
 B                  3.11708400   -1.06137300    1.21846200
 C                  2.78306500   -1.05726000    2.74235500
 C                  2.45635600    0.12737600    3.42807400
 C                  2.24711500    0.14143600    4.80290600
 C                  2.40514700   -1.03173000    5.54119500
 C                  2.74392700   -2.21980900    4.89312800
 C                  2.91099900   -2.23288800    3.50993000
 H                  2.36042200    1.05633000    2.87487900
 H                  1.97199700    1.06791900    5.29558100
 H                  2.26777600   -1.01858000    6.61986500
 H                  2.88053900   -3.13460400    5.46474800
 H                  3.18805700   -3.16270400    3.02010300
 C                  2.79666800   -2.31628500    0.35594100
 C                  1.82943500   -3.25386000    0.76547600
 C                  1.69699800   -4.49036900    0.14512600
 C                  2.52830100   -4.81500400   -0.92665500
 C                  3.47040700   -3.89240900   -1.38301600
 C                  3.59693200   -2.65949600   -0.75081100
 H                  1.18169200   -3.01406700    1.60114300
 H                  0.95667600   -5.19913300    0.50270300
 H                  2.44362400   -5.78777400   -1.40547600
 H                  4.11505700   -4.14312100   -2.22131100
 H                  4.35854000   -1.96335800   -1.09332500
 He                -0.00516500   -0.00702000    0.74963700
137
xan-BPh2_Ne
 Si                 0.01439100    0.00315600   -2.40219300
 C                 -1.76214100   -0.17618500   -2.74206300
 C                 -2.70472400    0.79619700   -2.36063700
 O                 -2.32926200    1.64981500   -1.37180300
 C                 -3.32250600    2.30204200   -0.64694600
 C                 -2.97366400    2.74387800    0.63723500
 C                 -4.02019000    3.26925300    1.41703000
 C                 -5.31752700    3.39961200    0.92442600
 C                 -5.59714600    2.99898200   -0.37749500
 C                 -4.60131500    2.44100100   -1.18189300
 C                 -4.88468400    1.98657200   -2.58764800
 C                 -3.95095300    0.87959500   -2.98341500
 C                 -4.26592200   -0.06454300   -3.95920800
 C                 -3.37536700   -1.07580400   -4.31877800
 C                 -2.12917900   -1.13400300   -3.71146400
 H                 -3.79573200    3.60127800    2.42677100
 H                 -6.10164300    3.81707000    1.54946000
 H                 -6.60277200    3.10206100   -0.77966900
 H                 -4.76866800    2.83171000   -3.28446500
 H                 -5.92562000    1.65724700   -2.67954800
 H                 -5.24058300   -0.01010000   -4.43943200
 H                 -3.65148600   -1.80742400   -5.07180800
 H                 -1.41908300   -1.90237100   -4.00421800
 B                 -1.52391400    2.92227700    1.20981600
 C                 -1.29997800    2.68283500    2.73484300
 C                 -0.58089300    3.61475700    3.51089800
 C                 -0.47839700    3.48364800    4.89418800
 C                 -1.06283000    2.39026400    5.53402400
 C                 -1.75891000    1.43924500    4.78745300
 C                 -1.89157600    1.60077500    3.41249700
 H                 -0.13129100    4.47800000    3.02729800
 H                  0.05441000    4.23467400    5.47237100
 H                 -0.97941800    2.28069700    6.61270900
 H                 -2.20621000    0.57879500    5.27362800
 H                 -2.46415200    0.86805500    2.85259200
 C                 -0.41218100    3.60239000    0.35999000
 C                  0.93128100    3.59512300    0.78062600
 C                  1.89569200    4.38848800    0.17108300
 C                  1.53721000    5.20517800   -0.90114400
 C                  0.22232300    5.20584000   -1.36831000
 C                 -0.73543600    4.41066700   -0.74673000
 H                  1.21926300    2.96747900    1.61637900
 H                  2.91749300    4.37676900    0.53727400
 H                  2.28191300    5.84274200   -1.37183100
 H                 -0.05623100    5.83854800   -2.20688100
 H                 -1.76375500    4.44636300   -1.09789400
 C                  0.75051300    1.63285600   -2.72796300
 C                  2.06127400    1.95956100   -2.33492200
 O                  2.60530200    1.20051000   -1.34730900
 C                  3.66125400    1.72935800   -0.61058600
 C                  3.85925000    1.19827000    0.67193900
 C                  4.83128400    1.83696200    1.46345700
 C                  5.59696100    2.89811500    0.98349900
 C                  5.40027400    3.34873700   -0.31728200
 C                  4.42544400    2.77052200   -1.13302600
 C                  4.18463700    3.25188500   -2.53779000
 C                  2.76190900    3.00057600   -2.94587600
 C                  2.10959100    3.75189000   -3.92197500
 C                  0.79123900    3.48903600   -4.29340100
 C                  0.11254100    2.43555500   -3.69770200
 H                  4.99851600    1.47026600    2.47229900
 H                  6.34560300    3.36437700    1.61745300
 H                  5.99563900    4.17049000   -0.70960500
 H                  4.42181100    4.31826400   -2.62163300
 H                  4.86315000    2.73210900   -3.23258800
 H                  2.64807700    4.57145200   -4.39302200
 H                  0.30183200    4.09881800   -5.04653400
 H                 -0.90582900    2.20716500   -3.99954500
 B                  3.28407500   -0.14965900    1.23190400
 C                  2.95027900   -0.23275400    2.75342500
 C                  3.38769100   -1.32759900    3.52665500
 C                  3.20960200   -1.35950600    4.90810700
 C                  2.55165800   -0.30913600    5.54861900
 C                  2.08659100    0.77556300    4.80471100
 C                  2.30601600    0.81819800    3.43205300
 H                  3.91310300   -2.14671200    3.04275700
 H                  3.58577800   -2.20131000    5.48436300
 H                  2.40470300   -0.33332100    6.62581100
 H                  1.56340000    1.59173300    5.29139400
 H                  1.96628600    1.68555000    2.87486000
 C                  3.32340900   -1.44741000    0.37433800
 C                  4.19685600   -1.56634500   -0.72365700
 C                  4.41160300   -2.78989300   -1.35034600
 C                  3.74720400   -3.93012700   -0.89700500
 C                  2.84934000   -3.83743200    0.16619900
 C                  2.63919900   -2.60881400    0.78046100
 H                  4.74721400   -0.69246900   -1.06348200
 H                  5.10745600   -2.86091200   -2.18212800
 H                  3.93087600   -4.89127400   -1.37143600
 H                  2.32332900   -4.71794400    0.52157600
 H                  1.94276300   -2.54848300    1.60904000
 C                  1.06074300   -1.44723600   -2.72650600
 C                  0.68531800   -2.74821200   -2.34433600
 O                 -0.25065400   -2.84607000   -1.36353400
 C                 -0.32660400   -4.03000100   -0.63555900
 C                 -0.89543600   -3.94459300    0.64328500
 C                 -0.83420100   -5.11103600    1.42742500
 C                 -0.29451900   -6.30147200    0.94340200
 C                  0.20344100   -6.34782200   -0.35413000
 C                  0.19645100   -5.20898600   -1.16222300
 C                  0.74417700   -5.23197100   -2.56312100
 C                  1.24089800   -3.87157500   -2.95858800
 C                  2.22513200   -3.67616200   -3.92599400
 C                  2.66029800   -2.40078200   -4.28532600
 C                  2.08298800   -1.29007200   -3.68681100
 H                 -1.24307200   -5.07937800    2.43342100
 H                 -0.26989500   -7.18724900    1.57154200
 H                  0.62008900   -7.27173600   -0.74965600
 H                 -0.03976100   -5.55542500   -3.26604100
 H                  1.54990000   -5.96986900   -2.64549400
 H                  2.66898000   -4.54934400   -4.39938200
 H                  3.43906500   -2.27711400   -5.03151300
 H                  2.39680200   -0.29210500   -3.97987900
 B                 -1.78073800   -2.77689000    1.20429700
 C                 -1.69920900   -2.45748000    2.72899700
 C                 -0.47272300   -2.42763400    3.41816100
 C                 -0.41171400   -2.22667600    4.79295700
 C                 -1.59013500   -2.09498500    5.52799100
 C                 -2.82324100   -2.13654900    4.87668000
 C                 -2.87279200   -2.29617200    3.49348300
 H                  0.45309100   -2.56065400    2.86748400
 H                  0.55256600   -2.18317100    5.28803000
 H                 -1.54695100   -1.96376400    6.60661500
 H                 -3.74531800   -2.04720300    5.44589200
 H                 -3.84068400   -2.33908200    3.00097800
 C                 -2.91705500   -2.15619900    0.34146900
 C                 -3.58691300   -0.98797400    0.75192900
 C                 -4.75049600   -0.55192600    0.12983000
 C                 -5.26772800   -1.27403200   -0.94544800
 C                 -4.60600500   -2.41424500   -1.40270500
 C                 -3.44470600   -2.84395800   -0.76818400
 H                 -3.19592700   -0.42186200    1.58980300
 H                 -5.25498400    0.33979900    0.48837500
 H                 -6.18762700   -0.94956000   -1.42622500
 H                 -5.00604600   -2.97432100   -2.24378100
 H                 -2.95816100   -3.75351300   -1.11162900
 Ne                -0.00493500   -0.00174600    0.71678700
137
xan-BPh2_Ar
 Si                -0.00562600   -0.01337300   -2.36794600
 C                  1.62600700    0.69740200   -2.73345700
 C                  2.82305000    0.06784800   -2.35293300
 O                  2.73132800   -0.86230500   -1.36388000
 C                  3.87657000   -1.16789600   -0.63582200
 C                  3.68113300   -1.69834900    0.64744600
 C                  4.83717800   -1.86668600    1.43150100
 C                  6.11095000   -1.58112100    0.94324800
 C                  6.25413000   -1.11310000   -0.35843300
 C                  5.13603000   -0.89719000   -1.16665400
 C                  5.26681700   -0.37998500   -2.57326500
 C                  4.03311800    0.37477000   -2.97608500
 C                  4.03639000    1.36151100   -3.96093200
 C                  2.87328900    2.03767800   -4.32672100
 C                  1.67177500    1.70842500   -3.71394700
 H                  4.72558700   -2.25255600    2.44092700
 H                  6.98464200   -1.73012500    1.57111900
 H                  7.24237900   -0.89453800   -0.75753400
 H                  5.42658600   -1.22058400   -3.26688200
 H                  6.15109300    0.26072300   -2.66329100
 H                  4.97881300    1.61084500   -4.44391400
 H                  2.90514000    2.81093800   -5.08811900
 H                  0.75651500    2.21326200   -4.00999600
 B                  2.36013900   -2.32331200    1.21648300
 C                  2.06427800   -2.15361600    2.73893100
 C                  1.66897500   -3.25510300    3.52459400
 C                  1.52325600   -3.14686900    4.90605300
 C                  1.73118900   -1.91801500    5.53312000
 C                  2.09696600   -0.80476500    4.77599600
 C                  2.28238500   -0.93272800    3.40363100
 H                  1.51486200   -4.22092700    3.05036800
 H                  1.24957700   -4.02041600    5.49283600
 H                  1.61139500   -1.82799500    6.61020800
 H                  2.24904100    0.15801300    5.25213300
 H                  2.60132200   -0.06489700    2.83473400
 C                  1.51486600   -3.31462400    0.36672600
 C                  0.23570300   -3.72565100    0.78728300
 C                 -0.43852500   -4.77234000    0.17053200
 C                  0.15265600   -5.43039100   -0.90790700
 C                  1.40298900   -5.02261200   -1.37384500
 C                  2.06982200   -3.97532700   -0.74584700
 H                 -0.23034300   -3.22441200    1.62825000
 H                 -1.41422700   -5.07799300    0.53509300
 H                 -0.36053700   -6.26209900   -1.38489000
 H                  1.86108900   -5.53156400   -2.21775800
 H                  3.05762700   -3.68797800   -1.09753800
 C                 -0.20591800   -1.78557800   -2.71418200
 C                 -1.35134500   -2.50215300   -2.32883600
 O                 -2.11265200   -1.94628200   -1.34754600
 C                 -2.95268500   -2.77656500   -0.61270400
 C                 -3.31510100   -2.32923700    0.66596400
 C                 -4.04079600   -3.23771200    1.45809500
 C                 -4.43187200   -4.48760100    0.98133700
 C                 -4.09729700   -4.85860600   -0.31646900
 C                 -3.34885100   -4.00728500   -1.13201300
 C                 -2.96385300   -4.39382100   -2.53395400
 C                 -1.69083500   -3.70949900   -2.94027700
 C                 -0.83573400   -4.21759300   -3.91712000
 C                  0.33322100   -3.55381000   -4.28695000
 C                  0.64844100   -2.34217100   -3.68685600
 H                 -4.31972300   -2.93811500    2.46443400
 H                 -4.99936700   -5.16288900    1.61514100
 H                 -4.40289500   -5.82721900   -0.70645100
 H                 -2.85320500   -5.48104100   -2.61302900
 H                 -3.76941200   -4.11700000   -3.23229900
 H                 -1.09097000   -5.16321900   -4.39067000
 H                  0.98855700   -3.97706100   -5.04197200
 H                  1.54457000   -1.80624700   -3.98674600
 B                 -3.19390900   -0.86746700    1.22106300
 C                 -2.89822600   -0.68222700    2.74166500
 C                 -3.65292700    0.21952100    3.51900700
 C                 -3.48610400    0.30447800    4.89969500
 C                 -2.52760100   -0.48612700    5.53426700
 C                 -1.74851100   -1.36859300    4.78548000
 C                 -1.95169700   -1.47734200    3.41396200
 H                 -4.41140700    0.83253900    3.03911100
 H                 -4.10452300    0.98494700    5.48005700
 H                 -2.38979500   -0.41769700    6.61079200
 H                 -0.99242800   -1.97907400    5.26753200
 H                 -1.36108700   -2.19426900    2.85205800
 C                 -3.63030500    0.35242600    0.36015100
 C                 -4.48216500    0.19203100   -0.74931300
 C                 -5.05697100    1.28738500   -1.38628700
 C                 -4.78450100    2.57828400   -0.93241500
 C                 -3.91686900    2.77115200    0.14252900
 C                 -3.34575600    1.66963600    0.76786200
 H                 -4.72813600   -0.81028500   -1.09115100
 H                 -5.72839500    1.13743600   -2.22759000
 H                 -5.24962500    3.43409900   -1.41599200
 H                 -3.69361400    3.77226400    0.49785600
 H                 -2.67678200    1.83045100    1.60587600
 C                 -1.44036000    1.04228800   -2.72570800
 C                 -1.48988100    2.39580100   -2.35209600
 O                 -0.62957300    2.78661500   -1.37289200
 C                 -0.93081600    3.93497000   -0.64807900
 C                 -0.36329900    4.03701000    0.63020300
 C                 -0.78925000    5.12617100    1.41241600
 C                 -1.67694700    6.08448100    0.92650300
 C                 -2.16422000    5.96835600   -0.37078600
 C                 -1.79906600    4.88792600   -1.17658200
 C                 -2.32418000    4.73523000   -2.57804600
 C                 -2.36634600    3.28711500   -2.97190300
 C                 -3.23268400    2.79119400   -3.94508200
 C                 -3.24067500    1.44376000   -4.30313600
 C                 -2.34854300    0.57114400   -3.69468700
 H                 -0.39111400    5.22740100    2.41814500
 H                 -1.97945800    6.91879700    1.55273500
 H                 -2.85066100    6.71312700   -0.76803000
 H                 -1.68080900    5.28868300   -3.28020700
 H                 -3.32114800    5.18179900   -2.66266900
 H                 -3.92446000    3.48012400   -4.42509800
 H                 -3.93409100    1.08049800   -5.05538600
 H                 -2.33129200   -0.47551500   -3.98525600
 B                  0.84356100    3.20893400    1.19366200
 C                  0.85756000    2.87694400    2.71813500
 C                 -0.30263000    2.45929200    3.39607200
 C                 -0.30877300    2.24598600    4.77036100
 C                  0.84457500    2.49212300    5.51577900
 C                  2.00703200    2.92217200    4.87530000
 C                  2.01563200    3.09225500    3.49241500
 H                 -1.21843300    2.29588700    2.83647500
 H                 -1.21431300    1.89974300    5.25709100
 H                  0.83584700    2.35176700    6.59410900
 H                  2.90529200    3.12708100    5.45272900
 H                  2.92447400    3.43961700    3.00792700
 C                  2.11784000    2.96854500    0.33440500
 C                  3.11890300    2.07132700    0.75290600
 C                  4.35705700    2.00812700    0.12560500
 C                  4.62034300    2.84165700   -0.96132600
 C                  3.63644800    3.71554600   -1.42494300
 C                  2.40151200    3.77186300   -0.78653300
 H                  2.92694400    1.42377200    1.60109400
 H                  5.11404900    1.31994800    0.48856500
 H                  5.59304000    2.81133800   -1.44664200
 H                  3.83967100    4.36102100   -2.27529800
 H                  1.65456100    4.47991500   -1.13682500
 Ar                 0.00670800    0.00347900    0.52229500
137
xan-BPh2_Kr
 Si                -0.00148800   -0.00287700   -2.33275600
 C                 -1.76244600   -0.22742000   -2.73594300
 C                 -2.72923300    0.71442400   -2.35586700
 O                 -2.36729500    1.58353000   -1.36968100
 C                 -3.37244400    2.19124000   -0.62805200
 C                 -3.02097800    2.63856700    0.65360200
 C                 -4.07397600    3.12009800    1.45291500
 C                 -5.38177000    3.20718400    0.97884500
 C                 -5.66514800    2.80660000   -0.32253800
 C                 -4.66261700    2.28804300   -1.14492100
 C                 -4.94784800    1.83525800   -2.55145500
 C                 -3.98004800    0.76596600   -2.96974100
 C                 -4.26379900   -0.17275500   -3.96113900
 C                 -3.33605100   -1.14262600   -4.33796200
 C                 -2.08834000   -1.17075200   -3.72689700
 H                 -3.84740700    3.45441600    2.46146600
 H                 -6.17130600    3.59297200    1.61726500
 H                 -6.67928800    2.87834500   -0.70997100
 H                 -4.87221000    2.69070000   -3.24113600
 H                 -5.97756400    1.46952300   -2.63269600
 H                 -5.23937800   -0.14418500   -4.44181300
 H                 -3.58468900   -1.86824400   -5.10642600
 H                 -1.35252500   -1.91020800   -4.03044300
 B                 -1.57055600    2.87553900    1.19870900
 C                 -1.31636500    2.63203300    2.71882800
 C                 -0.65477900    3.60143200    3.49927200
 C                 -0.55921200    3.47734400    4.88389200
 C                 -1.09017400    2.35459800    5.51936200
 C                 -1.72155000    1.36385100    4.76690200
 C                 -1.84907800    1.51635600    3.39055700
 H                 -0.25067000    4.48849200    3.01844500
 H                 -0.07410800    4.25685000    5.46630600
 H                 -1.01414300    2.25204000    6.59929200
 H                 -2.12634700    0.48114200    5.24965400
 H                 -2.37616200    0.75333100    2.82589600
 C                 -0.49542600    3.59271700    0.33366800
 C                  0.84696900    3.66093500    0.75319100
 C                  1.77250800    4.48165500    0.12101700
 C                  1.37575000    5.25058000   -0.97293400
 C                  0.06227700    5.17730200   -1.43760000
 C                 -0.85671800    4.35559500   -0.79319800
 H                  1.16614400    3.07464500    1.60790100
 H                  2.79385200    4.52676300    0.48546000
 H                  2.08981200    5.90798800   -1.46326500
 H                 -0.24536700    5.77154300   -2.29376600
 H                 -1.88534000    4.33320700   -1.14367700
 C                  0.68460300    1.63369200   -2.73867800
 C                  1.98374200    2.00066900   -2.35949500
 O                  2.55528600    1.25502100   -1.37143200
 C                  3.58421800    1.82332500   -0.63119300
 C                  3.79576900    1.29848700    0.65179700
 C                  4.73924600    1.97163800    1.44950700
 C                  5.46859100    3.05951900    0.97283300
 C                  5.26349000    3.50196700   -0.32967600
 C                  4.31324200    2.89094500   -1.15062300
 C                  4.06390000    3.36083800   -2.55834700
 C                  2.65387300    3.05670500   -2.97576000
 C                  1.98281900    3.76979600   -3.96861100
 C                  0.67890300    3.45073100   -4.34455100
 C                  0.03062400    2.38563700   -3.73114500
 H                  4.91539400    1.61077100    2.45897600
 H                  6.19735000    3.55200500    1.61012800
 H                  5.83272400    4.34339000   -0.71917500
 H                  4.26239500    4.43517800   -2.64237700
 H                  4.76671500    2.86557700   -3.24677700
 H                  2.49546600    4.59924100   -4.45113700
 H                  0.17477100    4.02732500   -5.11414100
 H                 -0.97772800    2.11760400   -4.03403200
 B                  3.27604300   -0.07479400    1.20039400
 C                  2.93736000   -0.16937900    2.72054700
 C                  3.44608700   -1.22465400    3.50420500
 C                  3.28929100   -1.24201500    4.88869000
 C                  2.58076900   -0.21987500    5.52078200
 C                  2.03850500    0.81998900    4.76511600
 C                  2.23591600    0.85091700    3.38892000
 H                  4.01343800   -2.01889200    3.02599700
 H                  3.72188900   -2.05000700    5.47364300
 H                  2.45264400   -0.23189600    6.60059100
 H                  1.47524500    1.61263500    5.24523100
 H                  1.83860100    1.68715600    2.82171400
 C                  3.35963900   -1.36651200    0.33841600
 C                  4.19980200   -1.43706900   -0.78916900
 C                  4.45164900   -2.64502400   -1.43138100
 C                  3.85922000   -3.81840800   -0.96373200
 C                  2.99602300   -3.77560300    0.13100100
 C                  2.74841100   -2.56252000    0.76107000
 H                  4.69399900   -0.53557100   -1.14201700
 H                  5.11925100   -2.67723600   -2.28815400
 H                  4.07121900   -4.76642300   -1.45242600
 H                  2.52492900   -4.68206000    0.49763800
 H                  2.08212900   -2.54427000    1.61656700
 C                  1.07294700   -1.41604700   -2.73596800
 C                  0.74139600   -2.72380700   -2.35388700
 O                 -0.19046600   -2.84385900   -1.36589400
 C                 -0.21244900   -4.01720000   -0.62263200
 C                 -0.77352200   -3.93498200    0.65981200
 C                 -0.66248500   -5.08665500    1.46039300
 C                 -0.08422700   -6.26316100    0.98699400
 C                  0.40236500   -6.30979000   -0.31509900
 C                  0.34830300   -5.18342800   -1.13890700
 C                  0.88038900   -5.20580300   -2.54641500
 C                  1.32141600   -3.83346600   -2.96729000
 C                  2.27462800   -3.61094800   -3.96049400
 C                  2.64999400   -2.32297200   -4.33936800
 C                  2.05139000   -1.22772100   -3.72856500
 H                 -1.06374300   -5.05643200    2.46953100
 H                 -0.02220400   -7.13893800    1.62648100
 H                  0.84700800   -7.22427100   -0.70207400
 H                  0.10049600   -5.56906300   -3.23414700
 H                  1.71198000   -5.91461900   -2.62832900
 H                  2.73705300   -4.47063600   -4.44082500
 H                  3.40154600   -2.17629000   -5.10913000
 H                  2.32332700   -0.22108400   -4.03367900
 B                 -1.70325100   -2.79680400    1.20494800
 C                 -1.61669700   -2.45275400    2.72442700
 C                 -0.38272500   -2.35519800    3.39339900
 C                 -0.31149100   -2.16546200    4.76917100
 C                 -1.48362300   -2.11201500    5.52392600
 C                 -2.72277000   -2.21470200    4.89126100
 C                 -2.78537200   -2.36252900    3.50708900
 H                  0.54034500   -2.43176200    2.82689900
 H                  0.65636800   -2.07384700    5.24971800
 H                 -1.43055400   -1.99249700    6.60348600
 H                 -3.63916400   -2.18284000    5.47552800
 H                 -3.75666600   -2.45677000    3.02845700
 C                 -2.86337400   -2.22558200    0.34110700
 C                 -3.59335000   -1.09689500    0.76048500
 C                 -4.76780800   -0.70663300    0.12945200
 C                 -5.23667400   -1.43597700   -0.96306000
 C                 -4.51682500   -2.53712800   -1.42760300
 C                 -3.34467400   -2.92111800   -0.78447100
 H                 -3.24422900   -0.52636900    1.61414700
 H                 -5.31715900    0.15567500    0.49364900
 H                 -6.16377200   -1.14700400   -1.45243200
 H                 -4.87866400   -3.10165300   -2.28268400
 H                 -2.81109000   -3.80086400   -1.13483000
 Kr                 0.00069700   -0.00060700    0.37465000
137
xan-Ga(C6F5)2_start
 Si                 0.21900400    0.02052400   -1.62013800
 C                 -0.74890200   -1.32359900   -2.52487500
 C                 -2.14736400   -1.30764500   -2.42506600
 O                 -2.66116300   -0.41822400   -1.51472400
 C                 -3.95920400    0.02835700   -1.69685100
 C                 -4.25008100    1.25041900   -1.10759700
 C                 -5.55023000    1.74367700   -1.24657700
 C                 -6.50892800    1.03528200   -1.97194300
 C                 -6.16381700   -0.16938000   -2.57917600
 C                 -4.87684000   -0.69655800   -2.45169200
 C                 -4.47156500   -1.99884500   -3.08421600
 C                 -2.97793600   -2.10191600   -3.21752500
 C                 -2.36950100   -2.98156900   -4.11107500
 C                 -0.98188700   -3.06112700   -4.21649400
 C                 -0.18568200   -2.22205900   -3.44681100
 H                 -5.82048900    2.69294200   -0.78998300
 H                 -7.51708700    1.42635200   -2.07547200
 H                 -6.90039300   -0.71810200   -3.16244800
 H                 -4.94358300   -2.10709600   -4.06798900
 H                 -4.84437200   -2.83368000   -2.47718000
 H                 -2.99883000   -3.62098300   -4.72632800
 H                 -0.52537600   -3.75998100   -4.91075500
 H                  0.89096300   -2.25118600   -3.57934100
 Ga                -2.94297500    2.20272500   -0.04693300
 C                 -2.87786500    1.67314700    1.83272200
 C                 -3.67619900    2.43803200    2.66633700
 C                 -3.85547600    2.16345100    4.01413100
 C                 -3.22079400    1.04671600    4.55151200
 C                 -2.42203600    0.24606700    3.74185900
 C                 -2.27050300    0.57030700    2.40047100
 F                 -4.32454700    3.50492200    2.13856600
 F                 -4.62897200    2.92866300    4.78925200
 F                 -3.37491700    0.74840900    5.84073300
 F                 -1.80900100   -0.81824200    4.26981100
 F                 -1.46586700   -0.20651900    1.66318800
 C                 -2.41680700    4.03841200   -0.43596800
 C                 -1.50824900    4.73752600    0.35182200
 C                 -1.18752000    6.06938900    0.12675600
 C                 -1.80361100    6.74715900   -0.92133600
 C                 -2.72438800    6.08669500   -1.72545400
 C                 -3.01824900    4.75438000   -1.46309900
 F                 -0.89465100    4.13317600    1.37671600
 F                 -0.29465400    6.70724400    0.88913100
 F                 -1.49261100    8.01937800   -1.16652200
 F                 -3.30112700    6.73627100   -2.74214100
 F                 -3.93502600    4.17245200   -2.25179900
 C                 -0.31277300    1.68333600   -2.33388100
 C                  0.44135400    2.83902900   -2.08343100
 O                  1.49027400    2.70580400   -1.20818600
 C                  2.59955100    3.51642400   -1.40869100
 C                  3.80440200    2.95772500   -0.99787100
 C                  4.95261400    3.73287500   -1.17378300
 C                  4.87710300    4.99475600   -1.76858600
 C                  3.64916300    5.49727400   -2.19561000
 C                  2.47722100    4.75831700   -2.01939100
 C                  1.11137100    5.23214500   -2.43223100
 C                  0.21192700    4.05883200   -2.72371300
 C                 -0.83963500    4.12489100   -3.63831600
 C                 -1.64304400    3.01513900   -3.88602300
 C                 -1.37520900    1.80943600   -3.24345500
 H                  5.91794400    3.34806700   -0.85967800
 H                  5.77787100    5.58691300   -1.90499600
 H                  3.59237800    6.47418400   -2.67107800
 H                  0.67967500    5.84047600   -1.62577200
 H                  1.17553500    5.88647800   -3.30893400
 H                 -1.02892500    5.06110900   -4.15906500
 H                 -2.46853200    3.08276500   -4.58777100
 H                 -1.97918300    0.94329200   -3.49112900
 Ga                 3.63424000    1.23659700   -0.11312000
 C                  2.78586000    1.45591200    1.65006000
 C                  3.72846400    1.52676700    2.66724700
 C                  3.42713600    1.79969700    3.99312800
 C                  2.10078400    2.04235700    4.33033400
 C                  1.12653900    2.01081300    3.33991800
 C                  1.48241600    1.73414400    2.02524000
 F                  5.03576600    1.34153400    2.35774000
 F                  4.37755400    1.84700500    4.93068700
 F                  1.76431600    2.31124000    5.59122400
 F                 -0.14413600    2.26870400    3.67113900
 F                  0.48655000    1.73199000    1.12671700
 C                  5.00045500   -0.16287900   -0.19078100
 C                  6.14236200   -0.03780600   -0.96730600
 C                  7.15163100   -0.99322600   -0.98912000
 C                  7.03222700   -2.12254200   -0.18711500
 C                  5.90604200   -2.28150400    0.61482400
 C                  4.91733200   -1.30634900    0.59340100
 F                  6.32088800    1.04168200   -1.75049400
 F                  8.22822100   -0.84681400   -1.76947600
 F                  7.98315700   -3.05620500   -0.19779200
 F                  5.78549800   -3.37507900    1.37424100
 F                  3.84346600   -1.52090000    1.36689400
 C                  2.03830000   -0.29966300   -2.02553500
 C                  2.53361700   -1.60149000   -1.82598500
 O                  1.75376000   -2.44673300   -1.08061800
 C                  1.75723800   -3.78831500   -1.44499600
 C                  0.55832600   -4.46195100   -1.24147400
 C                  0.52397600   -5.81119000   -1.60369200
 C                  1.63938100   -6.42813800   -2.17420400
 C                  2.80932100   -5.70197100   -2.38966400
 C                  2.88750900   -4.35870400   -2.01840600
 C                  4.11256700   -3.50224200   -2.18661900
 C                  3.70144600   -2.07432000   -2.42540000
 C                  4.41004800   -1.20521800   -3.25586300
 C                  3.97717600    0.10081600   -3.46399000
 C                  2.80346200    0.54263500   -2.85759500
 H                 -0.38018800   -6.38950100   -1.44605600
 H                  1.59608900   -7.47667400   -2.45568700
 H                  3.67537100   -6.17751200   -2.84494900
 H                  4.73616800   -3.86467300   -3.01078400
 H                  4.72716000   -3.56474400   -1.27786200
 H                  5.31607500   -1.56219600   -3.74068100
 H                  4.54539100    0.77471000   -4.09679000
 H                  2.44638600    1.54037900   -3.08108600
 Ga                -0.81483300   -3.45441500   -0.31617000
 C                 -0.25005100   -3.07661300    1.52982200
 C                  0.60678300   -2.14333500    2.08665400
 C                  0.96737700   -2.16725200    3.42855600
 C                  0.48258600   -3.17194700    4.25758400
 C                 -0.36157800   -4.14559100    3.73341400
 C                 -0.69262300   -4.07298300    2.38882300
 F                  1.11674300   -1.14731900    1.35294500
 F                  1.77702100   -1.23171200    3.93611800
 F                  0.82335300   -3.20156300    5.54497200
 F                 -0.82138700   -5.12714200    4.51511300
 F                 -1.48290900   -5.05484300    1.88284700
 C                 -2.74875900   -3.72637800   -0.49688700
 C                 -3.66350400   -3.02583100    0.27948200
 C                 -5.02260000   -3.31730200    0.30031500
 C                 -5.50133500   -4.36800200   -0.47501900
 C                 -4.61949300   -5.09065500   -1.27387800
 C                 -3.27059900   -4.75677100   -1.26734000
 F                 -3.25511200   -2.02544300    1.07065600
 F                 -5.86717300   -2.61450400    1.05727000
 F                 -6.79929900   -4.66670700   -0.47355500
 F                 -5.08196200   -6.08948300   -2.03282900
 F                 -2.46375700   -5.48793200   -2.05660600
 H                 -0.07867900   -0.07474700   -0.19467200
137
xan-Ga(C6F5)2_dead-end
 Si                 0.01780600    0.24554300   -1.08096100
 C                 -1.23265200    0.09890300   -2.46742100
 C                 -1.87341900   -1.12531200   -2.67744000
 O                 -1.38980200   -2.17291700   -1.93125700
 C                 -2.21557100   -3.25129300   -1.67539500
 C                 -1.79084700   -4.00938700   -0.58984400
 C                 -2.60458000   -5.07712200   -0.21114500
 C                 -3.78637700   -5.34285800   -0.90992500
 C                 -4.15170800   -4.56429100   -2.00840100
 C                 -3.35685000   -3.49334600   -2.42559600
 C                 -3.64124600   -2.63905200   -3.63370200
 C                 -2.94750300   -1.30059300   -3.54787600
 C                 -3.32775000   -0.19557400   -4.31235700
 C                 -2.65135000    1.01775300   -4.20848800
 C                 -1.62355600    1.16995900   -3.27775500
 H                 -2.32801300   -5.70657100    0.63031400
 H                 -4.42446700   -6.16650400   -0.60174300
 H                 -5.06999800   -4.78334000   -2.54829400
 H                 -4.72190400   -2.49020600   -3.74783400
 H                 -3.30650500   -3.16872400   -4.53901000
 H                 -4.15885500   -0.29532300   -5.00745500
 H                 -2.93676700    1.85045700   -4.84418600
 H                 -1.12990100    2.13152700   -3.16744400
 Ga                -0.03104300   -3.42201800   -0.00767300
 C                  1.41645700   -3.92467300   -1.24593400
 C                  2.20299000   -4.95640700   -0.74821400
 C                  3.18059100   -5.61511700   -1.47976400
 C                  3.37066300   -5.24780900   -2.80836400
 C                  2.59859500   -4.22909700   -3.35622300
 C                  1.65067200   -3.57918600   -2.57079600
 F                  1.99301800   -5.37537200    0.52412900
 F                  3.90909800   -6.59758200   -0.94441500
 F                  4.28120800   -5.87107000   -3.55230600
 F                  2.76935000   -3.89446200   -4.63613700
 F                  0.97361000   -2.58856800   -3.17103600
 C                  0.50967300   -3.01237900    1.81395000
 C                  1.72931100   -2.41694300    2.09485700
 C                  2.16809900   -2.15988000    3.38525500
 C                  1.34180900   -2.50535800    4.45175700
 C                  0.11258000   -3.10945400    4.21175600
 C                 -0.27467100   -3.35958900    2.90132700
 F                  2.53991700   -2.06120100    1.08388100
 F                  3.35844300   -1.61016800    3.61893900
 F                  1.72418500   -2.24699500    5.70226600
 F                 -0.68005400   -3.42460900    5.24222700
 F                 -1.45203200   -3.98444900    2.71390600
 C                 -0.80479800   -0.27067100    0.54578700
 C                 -0.17818300    0.09546900    1.74764900
 O                  1.05189300    0.66720000    1.59649500
 C                  1.79018800    1.02509300    2.70310800
 C                  3.08546200    1.42998100    2.41577600
 C                  3.90620300    1.78854400    3.48605600
 C                  3.43700100    1.71343900    4.79691100
 C                  2.12729000    1.30561800    5.04098500
 C                  1.27208400    0.95913200    3.99349600
 C                 -0.15904100    0.55759600    4.22271500
 C                 -0.76934500   -0.06183700    2.99659800
 C                 -1.96692600   -0.78038200    3.05861900
 C                 -2.57873000   -1.24399400    1.90482700
 C                 -2.03755400   -0.92566700    0.65490800
 H                  4.92763500    2.11154300    3.29812400
 H                  4.08680900    1.97439500    5.62735800
 H                  1.75625000    1.24614200    6.06192200
 H                 -0.23167000   -0.13156800    5.07355300
 H                 -0.75102600    1.44326700    4.50175500
 H                 -2.41585200   -0.97259400    4.03063200
 H                 -3.48647300   -1.83294500    1.96561000
 H                 -2.57492100   -1.21368900   -0.23828200
 Ga                 3.72012300    1.44463900    0.59149100
 C                  4.34718600   -0.18190600   -0.29047300
 C                  5.17741600   -0.96976700    0.49572900
 C                  5.76310800   -2.14687300    0.05207900
 C                  5.52971500   -2.55073900   -1.25876600
 C                  4.73241700   -1.77066200   -2.08952900
 C                  4.14951200   -0.61298500   -1.59065800
 F                  5.45793500   -0.56437200    1.75113200
 F                  6.54126800   -2.88220700    0.84947700
 F                  6.09218900   -3.66407400   -1.72681000
 F                  4.56662600   -2.12813200   -3.36549100
 F                  3.39363400    0.09327400   -2.44742800
 C                  4.49567900    3.11473100   -0.06830100
 C                  5.26281600    3.17849700   -1.22637300
 C                  5.78862200    4.36526800   -1.71991000
 C                  5.55431500    5.54917200   -1.02662100
 C                  4.80308700    5.52714100    0.14356100
 C                  4.29588100    4.31759200    0.59889800
 F                  5.51404300    2.06867700   -1.93795500
 F                  6.51062800    4.39098300   -2.84297700
 F                  6.04504600    6.69902700   -1.48337200
 F                  4.56901500    6.66778900    0.80117000
 F                  3.56825500    4.36092200    1.72700900
 C                  0.64561500    2.02472600   -1.02196800
 C                  0.15011500    2.93418500   -0.07735800
 O                 -0.90927000    2.49830400    0.66876700
 C                 -1.62558100    3.39112600    1.42575800
 C                 -2.93566000    3.00581500    1.70378400
 C                 -3.68555100    3.83756100    2.54207800
 C                 -3.13815900    5.02111100    3.04475000
 C                 -1.85388300    5.40846300    2.66665000
 C                 -1.07241200    4.59911300    1.83874400
 C                  0.28919600    5.00171000    1.33092500
 C                  0.67227200    4.21487000    0.10299600
 C                  1.56643800    4.67999200   -0.86242200
 C                  1.99838700    3.85348700   -1.89703800
 C                  1.58704400    2.52049500   -1.93886100
 H                 -4.71316000    3.58066400    2.78638600
 H                 -3.72636900    5.66050600    3.69726800
 H                 -1.44928300    6.35904500    3.00829400
 H                  1.04946800    4.83002400    2.10685700
 H                  0.30791600    6.07701600    1.11705900
 H                  1.93496400    5.70072500   -0.78884000
 H                  2.68734100    4.23266000   -2.64610600
 H                  1.98197100    1.86716700   -2.70918000
 Ga                -3.82250700    1.71659500    0.55522700
 C                 -4.26584900    2.44925000   -1.21846000
 C                 -3.45190800    3.36635800   -1.87319800
 C                 -3.78388500    3.95353600   -3.08556400
 C                 -4.99219600    3.62814900   -3.68833000
 C                 -5.85273100    2.73681300   -3.05871300
 C                 -5.48485600    2.18566100   -1.83787400
 F                 -2.26076700    3.71210000   -1.36245100
 F                 -2.94742500    4.80010500   -3.69502100
 F                 -5.32143000    4.16232300   -4.86332600
 F                 -7.02070100    2.43205900   -3.63163900
 F                 -6.39509400    1.38373000   -1.25882300
 C                 -5.01160500    0.25456200    1.08321000
 C                 -5.32921600   -0.78196300    0.21598000
 C                 -6.13860600   -1.84727700    0.58175600
 C                 -6.65251100   -1.88948800    1.87630900
 C                 -6.36286700   -0.86549300    2.77340700
 C                 -5.55442300    0.18443400    2.35571100
 F                 -4.81572600   -0.79714000   -1.02836400
 F                 -6.43617700   -2.82503900   -0.27588200
 F                 -7.42898800   -2.90432000    2.25016800
 F                 -6.86231900   -0.90995800    4.01128000
 F                 -5.28531900    1.15238100    3.25263800
 H                  1.18069500   -0.64587700   -1.30042300
136
xan-Ga(C6F5)2_active
 Si                -1.04844100    1.38339400    1.90930100
 C                 -0.32317700    0.57030600    3.37059100
 C                  1.05674500    0.65604900    3.63079300
 O                  1.84694500    1.01286100    2.57517700
 C                  3.23004500    0.86584600    2.68701500
 C                  3.94997300    0.90413200    1.49447800
 C                  5.33729800    0.74016300    1.56801300
 C                  5.97973500    0.55722500    2.79128900
 C                  5.22557600    0.53211000    3.95730800
 C                  3.83614800    0.68266000    3.92523200
 C                  3.02472400    0.65831400    5.19040200
 C                  1.56962900    0.41652000    4.90626700
 C                  0.68245600    0.00068400    5.90178900
 C                 -0.67920300   -0.15867700    5.65566100
 C                 -1.18213700    0.14495100    4.39581100
 H                  5.92628900    0.74606200    0.65331800
 H                  7.05706600    0.42827100    2.83468000
 H                  5.71158700    0.37972400    4.91829600
 H                  3.13354200    1.61690800    5.72111400
 H                  3.41043400   -0.10690800    5.87381700
 H                  1.07797000   -0.20998800    6.89288100
 H                 -1.34064400   -0.50616000    6.44264100
 H                 -2.24969900    0.06448600    4.20777600
 Ga                 3.25249700    1.42282500   -0.21812400
 C                  4.23696900    0.92073000   -1.82839800
 C                  4.48985900    1.81986700   -2.85824400
 C                  5.13675000    1.45936300   -4.03338900
 C                  5.55605000    0.14108000   -4.19701500
 C                  5.33030800   -0.78866300   -3.18564200
 C                  4.68189400   -0.38091200   -2.02834900
 F                  4.11839300    3.10797400   -2.73477800
 F                  5.36050400    2.34814500   -5.00034600
 F                  6.17188700   -0.22721900   -5.31370400
 F                  5.72280400   -2.05307700   -3.34635100
 F                  4.47275800   -1.31460300   -1.08446700
 C                  2.14644000    3.02656700   -0.43256100
 C                  1.37573500    3.36237500   -1.53546000
 C                  0.89745500    4.64516600   -1.76246600
 C                  1.23364000    5.65591500   -0.86811600
 C                  1.99272100    5.36544600    0.25960500
 C                  2.42036400    4.06085200    0.45870800
 F                  1.08007600    2.43581700   -2.46728100
 F                  0.13375700    4.92481400   -2.82129200
 F                  0.81550800    6.90300000   -1.07900500
 F                  2.29861100    6.33907200    1.11807300
 F                  3.15614700    3.82020100    1.55811600
 C                 -0.61807500    3.15364300    1.76728800
 C                 -1.26315600    3.92164000    0.79256800
 O                 -1.78982400    3.21818400   -0.25007100
 C                 -2.95457200    3.72288500   -0.82224800
 C                 -3.83323700    2.76745300   -1.31109300
 C                 -4.99344000    3.23210000   -1.93955300
 C                 -5.25341000    4.59989500   -2.02299100
 C                 -4.37160200    5.51836700   -1.45268500
 C                 -3.19240700    5.09133600   -0.83779300
 C                 -2.20140100    6.02252900   -0.19012800
 C                 -1.41928300    5.30457600    0.88201600
 C                 -0.84003200    5.93486400    1.98437300
 C                 -0.12042000    5.21383300    2.94119700
 C                 -0.01829500    3.83046700    2.84564400
 H                 -5.70372200    2.52410700   -2.35540500
 H                 -6.15530100    4.95449100   -2.51302300
 H                 -4.59734000    6.58172600   -1.48668400
 H                 -1.51717400    6.41949700   -0.95150700
 H                 -2.71420300    6.89100800    0.23793100
 H                 -0.93731500    7.01306800    2.08647000
 H                  0.34625200    5.73594900    3.77056700
 H                  0.49597200    3.27114000    3.62064400
 Ga                -3.38838200    0.92113500   -1.00648500
 C                 -1.55947000    0.35715900   -1.51187600
 C                 -1.47993700    0.16309400   -2.89027600
 C                 -0.33030100   -0.22315000   -3.56565400
 C                  0.83212000   -0.46298900   -2.83490900
 C                  0.79967500   -0.27444000   -1.46301600
 C                 -0.37709100    0.14260000   -0.87516900
 F                 -2.59545700    0.35932800   -3.61420700
 F                 -0.32734300   -0.39956100   -4.87665800
 F                  1.93491000   -0.87332400   -3.44116200
 F                  1.89007100   -0.48025500   -0.69758200
 F                 -0.20723800    0.33806600    0.53217500
 C                 -4.71303600   -0.49446300   -1.22876000
 C                 -6.05933600   -0.27243200   -0.96139400
 C                 -7.03879600   -1.23624600   -1.15454200
 C                 -6.67198700   -2.48251400   -1.65867000
 C                 -5.33919100   -2.73980700   -1.95925800
 C                 -4.39153300   -1.74806200   -1.73748100
 F                 -6.46392800    0.91930400   -0.48468700
 F                 -8.31739900   -0.98920100   -0.86524900
 F                 -7.59207100   -3.42184100   -1.84358100
 F                 -4.99214200   -3.92584500   -2.45323400
 F                 -3.12306800   -2.05933100   -2.03780200
 C                 -2.83927300    1.00228200    1.64155500
 C                 -3.30076900   -0.33558000    1.68991200
 O                 -2.36963000   -1.28810300    1.43674700
 C                 -2.79185100   -2.57459900    1.10001000
 C                 -1.81537000   -3.39313600    0.54826100
 C                 -2.20336300   -4.67108800    0.13198300
 C                 -3.51799900   -5.10993800    0.29192200
 C                 -4.45262700   -4.26935000    0.88589100
 C                 -4.10376300   -2.98084700    1.30255900
 C                 -5.09468200   -2.07600900    1.97987100
 C                 -4.63790200   -0.64549400    1.96409500
 C                 -5.51074600    0.40907200    2.21881100
 C                 -5.09594800    1.74202600    2.18389400
 C                 -3.77233600    2.03640900    1.90594200
 H                 -1.47393200   -5.33447700   -0.32883200
 H                 -3.81117200   -6.10058900   -0.04181300
 H                 -5.47735900   -4.60696300    1.02530500
 H                 -5.24530300   -2.40280800    3.01963900
 H                 -6.07343400   -2.15551200    1.49230500
 H                 -6.55360700    0.17927500    2.42459800
 H                 -5.80728000    2.54035000    2.36751300
 H                 -3.43974300    3.06971500    1.90659500
 Ga                 0.07982800   -3.05713900    0.59302900
 C                  1.10735500   -3.77964700   -0.89286500
 C                  0.63998700   -3.66295400   -2.19632200
 C                  1.33601600   -4.13861600   -3.29846900
 C                  2.55298700   -4.78548100   -3.09541100
 C                  3.04169600   -4.95783100   -1.80182800
 C                  2.30599500   -4.46815300   -0.73018300
 F                 -0.54206100   -3.05659700   -2.42588500
 F                  0.85929800   -3.98649000   -4.53356800
 F                  3.23847200   -5.24752600   -4.13194200
 F                  4.18855300   -5.60423200   -1.61228200
 F                  2.78405800   -4.70740700    0.50042300
 C                  0.99196000   -2.65527000    2.26032100
 C                  2.36241500   -2.42262200    2.32367700
 C                  3.08024900   -2.48893800    3.51004400
 C                  2.39752500   -2.75456600    4.69349100
 C                  1.02070500   -2.95083000    4.68163800
 C                  0.34592400   -2.89886400    3.46995800
 F                  3.04499100   -2.14482100    1.20828200
 F                  4.40304600   -2.34816200    3.53004500
 F                  3.06199800   -2.80101000    5.84607900
 F                  0.37978300   -3.20127200    5.82484600
 F                 -0.97821800   -3.12252500    3.49915000
137
xan-Ga(C6F5)2_He
 Si                -1.01097100   -0.78936900    2.63570900
 C                 -1.72514600    0.72465900    3.34663900
 C                 -2.96102000    1.24361400    2.90834100
 O                 -3.34856900    0.86444300    1.66421200
 C                 -4.57887000    1.28699400    1.16109500
 C                 -4.83822800    0.83561700   -0.12331700
 C                 -6.04210400    1.22337600   -0.71403300
 C                 -6.93271600    2.04692200   -0.02403000
 C                 -6.63367700    2.46722200    1.26920800
 C                 -5.44463200    2.08599000    1.89659000
 C                 -5.12156100    2.49450600    3.30736700
 C                 -3.73464700    2.07947200    3.71654500
 C                 -3.18764800    2.48768200    4.93391200
 C                 -1.92362800    2.07460400    5.35518200
 C                 -1.20212400    1.18501600    4.57570200
 H                 -6.29140700    0.88848500   -1.71712500
 H                 -7.86413900    2.35574400   -0.48897600
 H                 -7.32907500    3.10627000    1.80855700
 H                 -5.84676200    2.03919500    3.99768500
 H                 -5.24034900    3.57753900    3.42607500
 H                 -3.76899200    3.15759400    5.56293100
 H                 -1.51810100    2.43196900    6.29620300
 H                 -0.24386600    0.81650900    4.92664200
 Ga                -3.54117800   -0.30609700   -0.98243000
 C                 -2.24714400    0.41902600   -2.24897200
 C                 -2.88112200    0.63036000   -3.46147200
 C                 -2.24538100    1.09766100   -4.60096700
 C                 -0.87978800    1.35706500   -4.51584000
 C                 -0.20616800    1.13867000   -3.31746900
 C                 -0.89826700    0.68393300   -2.20600800
 F                 -4.21172600    0.34955500   -3.51901000
 F                 -2.89929000    1.29473800   -5.74195800
 F                 -0.21578600    1.80976600   -5.57246500
 F                  1.10812700    1.36238400   -3.26973400
 F                 -0.20208700    0.51507400   -1.05127200
 C                 -3.78662400   -2.22066700   -1.19568800
 C                 -2.88948800   -3.01057300   -1.90968500
 C                 -3.15937100   -4.33026400   -2.24754500
 C                 -4.36114000   -4.90144000   -1.83622700
 C                 -5.27612100   -4.15061000   -1.10431300
 C                 -4.97820000   -2.82489000   -0.81547000
 F                 -1.70843900   -2.51212600   -2.30034500
 F                 -2.30340100   -5.05434500   -2.96633300
 F                 -4.62212000   -6.17336300   -2.12249600
 F                 -6.41219400   -4.71220800   -0.68829200
 F                 -5.89106300   -2.12734400   -0.12147700
 C                 -2.12282600   -2.07861700    1.99633300
 C                 -1.61916400   -3.22326100    1.33584300
 O                 -0.35226000   -3.13672500    0.86286300
 C                  0.12014900   -4.10907400   -0.01967100
 C                  1.28862600   -3.79395600   -0.70175800
 C                  1.75105100   -4.71962200   -1.64562700
 C                  1.08025000   -5.91998400   -1.87547400
 C                 -0.06728400   -6.20729700   -1.14727300
 C                 -0.56660900   -5.30431100   -0.20554100
 C                 -1.78658700   -5.62208300    0.61256000
 C                 -2.39441400   -4.37928800    1.19674400
 C                 -3.70529900   -4.35221400    1.66965100
 C                 -4.25161900   -3.22025100    2.27965000
 C                 -3.46581900   -2.09395800    2.44426000
 H                  2.64744000   -4.50081800   -2.22427000
 H                  1.44992800   -6.62439000   -2.61448600
 H                 -0.60182100   -7.13914900   -1.31524300
 H                 -2.52581700   -6.15917700    0.00795300
 H                 -1.51332800   -6.30734600    1.43002000
 H                 -4.31342100   -5.24789600    1.56356800
 H                 -5.27887500   -3.22796900    2.62850400
 H                 -3.87470900   -1.22653100    2.95133700
 Ga                 2.54049700   -2.35422100   -0.41611600
 C                  3.23218300   -1.57932300   -2.06036500
 C                  4.57714500   -1.30116200   -2.28039300
 C                  5.04939300   -0.78554300   -3.47981100
 C                  4.15189000   -0.56356400   -4.52237200
 C                  2.80248700   -0.85892700   -4.35159900
 C                  2.37496800   -1.35663600   -3.13002500
 F                  5.48316300   -1.54634000   -1.31860000
 F                  6.34110100   -0.51344800   -3.65438900
 F                  4.58310500   -0.07450400   -5.67757200
 F                  1.94336500   -0.65295000   -5.35095400
 F                  1.05825200   -1.60369400   -2.99083800
 C                  3.60816400   -2.16541600    1.20358400
 C                  3.74240800   -3.24953900    2.06198300
 C                  4.68352400   -3.28762500    3.08306200
 C                  5.52660000   -2.19669000    3.26073100
 C                  5.41413100   -1.08322200    2.43224600
 C                  4.45312500   -1.08240500    1.43053300
 F                  2.94405200   -4.32153300    1.92201800
 F                  4.77121800   -4.33407600    3.90719800
 F                  6.41579000   -2.19828200    4.25139800
 F                  6.23508500   -0.04824400    2.61343100
 F                  4.36085300    0.00903600    0.66296200
 C                  0.61201800   -1.28801100    3.27832000
 C                  1.61173900   -0.32704100    3.51967900
 O                  1.47686000    0.84387000    2.84615200
 C                  2.56402400    1.71314000    2.78140700
 C                  2.51906000    2.65768700    1.76415700
 C                  3.61259300    3.52360500    1.64581800
 C                  4.69197400    3.44854700    2.52450100
 C                  4.69442300    2.48338500    3.52527000
 C                  3.62546700    1.59631800    3.67232900
 C                  3.60651500    0.54997700    4.75404800
 C                  2.65739800   -0.56506400    4.41310800
 C                  2.73290500   -1.83040300    4.99622600
 C                  1.80184600   -2.83399900    4.71656700
 C                  0.74030000   -2.56397900    3.86702700
 H                  3.63068000    4.26575200    0.84994900
 H                  5.53443000    4.12557700    2.41971000
 H                  5.54182600    2.40143900    4.20126100
 H                  3.29688700    1.00531700    5.70780400
 H                  4.61535700    0.15837100    4.92382600
 H                  3.54633600   -2.03556700    5.68881200
 H                  1.90497200   -3.81425700    5.17062500
 H                 -0.00749400   -3.32798800    3.67487000
 Ga                 1.07180300    2.99636900    0.53401000
 C                  1.71311200    3.56309300   -1.21273100
 C                  2.81054700    2.93865100   -1.79447400
 C                  3.36946200    3.35961900   -2.99202900
 C                  2.80995000    4.45180100   -3.65001900
 C                  1.70682300    5.10433200   -3.10283700
 C                  1.19318700    4.65872300   -1.89162400
 F                  3.34240400    1.84860300   -1.21627400
 F                  4.40786600    2.71930400   -3.53179000
 F                  3.31963200    4.86397500   -4.80348800
 F                  1.18066000    6.15301200   -3.73402200
 F                  0.15425100    5.33797900   -1.37321800
 C                 -0.73725600    3.48697700    1.06876400
 C                 -1.79663400    3.57041800    0.17469500
 C                 -3.01290700    4.15829100    0.49186000
 C                 -3.17044300    4.72410100    1.75344500
 C                 -2.13666100    4.65978300    2.68362100
 C                 -0.94852200    4.03270200    2.33133100
 F                 -1.66069800    3.09393500   -1.07146900
 F                 -4.00224000    4.22238700   -0.39571800
 F                 -4.31070900    5.33392000    2.07073000
 F                 -2.30603200    5.20461800    3.89075000
 F                  0.03186500    3.99990300    3.24944400
 He                 1.65018300   -0.02258000    0.42052400
137
xan-Ga(C6F5)2_Ne
 Si                 0.15572500   -0.06943300   -3.23173200
 C                  1.32120300   -1.44937200   -3.39230100
 C                  1.01365300   -2.74580200   -2.93323300
 O                  0.00401200   -2.83519100   -2.02843400
 C                 -0.11862700   -4.00038800   -1.27449000
 C                 -0.89339700   -3.89867300   -0.12567900
 C                 -0.98256100   -5.03070900    0.69458000
 C                 -0.34365700   -6.22223700    0.35489900
 C                  0.39455500   -6.28760600   -0.82073400
 C                  0.52261800   -5.17410500   -1.65578000
 C                  1.29530200   -5.23610300   -2.94431900
 C                  1.71648800   -3.86322800   -3.38599300
 C                  2.78002000   -3.65222500   -4.26468400
 C                  3.14832500   -2.37545000   -4.69247900
 C                  2.42280500   -1.27688200   -4.25825900
 H                 -1.55983300   -4.98567900    1.61656800
 H                 -0.41945400   -7.09183700    1.00065900
 H                  0.89923900   -7.20985100   -1.09728900
 H                  0.67119900   -5.69395100   -3.72749700
 H                  2.16914600   -5.88839200   -2.83755100
 H                  3.34371800   -4.51502800   -4.61281400
 H                  3.99638100   -2.24609800   -5.35669700
 H                  2.68872300   -0.28090200   -4.60128000
 Ga                -2.10046800   -2.48774500    0.38041900
 C                 -2.25830800   -2.26487700    2.30443000
 C                 -3.46718700   -2.43159200    2.96475800
 C                 -3.57774600   -2.37264100    4.34821300
 C                 -2.42951500   -2.15897000    5.10741400
 C                 -1.19713600   -2.00007200    4.47809600
 C                 -1.14044500   -2.04948400    3.09446200
 F                 -4.58267900   -2.68606400    2.25603200
 F                 -4.75156200   -2.53244300    4.95683200
 F                 -2.50861000   -2.10443400    6.43045600
 F                 -0.10225500   -1.78978000    5.21177500
 F                  0.05769800   -1.85808000    2.50394500
 C                 -3.57604800   -1.89578000   -0.73766800
 C                 -4.49007400   -0.93916500   -0.30489300
 C                 -5.71984100   -0.75147600   -0.92126900
 C                 -6.04707400   -1.53497300   -2.02483000
 C                 -5.15418600   -2.49063200   -2.49757800
 C                 -3.93804400   -2.65199800   -1.84787900
 F                 -4.20410400   -0.17633700    0.75687400
 F                 -6.60299100    0.13569700   -0.46547700
 F                 -7.20951200   -1.34983600   -2.64673700
 F                 -5.47841700   -3.22891100   -3.56141800
 F                 -3.10762100   -3.59368000   -2.32432900
 C                 -1.59981700   -0.39011300   -3.55400300
 C                 -2.60705900    0.52004100   -3.17633000
 O                 -2.26425600    1.42954600   -2.22686900
 C                 -3.27706700    2.11144400   -1.55600100
 C                 -2.90881200    2.72059000   -0.36279800
 C                 -3.91611000    3.35657200    0.37454300
 C                 -5.23098200    3.40183000   -0.08621900
 C                 -5.54719700    2.80609500   -1.30131400
 C                 -4.57392200    2.14665400   -2.05717500
 C                 -4.89503300    1.52092200   -3.38627300
 C                 -3.87905600    0.47531600   -3.74856800
 C                 -4.14514800   -0.54169400   -4.66652800
 C                 -3.18795800   -1.49525100   -5.01752300
 C                 -1.91925700   -1.42178500   -4.46317700
 H                 -3.67439800    3.82373500    1.32771100
 H                 -6.00245900    3.89618400    0.49634600
 H                 -6.56867900    2.83243600   -1.67222000
 H                 -5.90150100    1.08808300   -3.37409500
 H                 -4.91059500    2.29797000   -4.16630000
 H                 -5.13791700   -0.59443400   -5.10813800
 H                 -3.43748400   -2.28751000   -5.71550000
 H                 -1.16087200   -2.14703700   -4.74471100
 Ga                -1.13656500    3.04992700    0.31249100
 C                 -1.05567100    3.06908500    2.25412200
 C                 -0.65504900    4.19243300    2.96335600
 C                 -0.69475100    4.25419300    4.35065700
 C                 -1.17282300    3.15491000    5.06026100
 C                 -1.59395300    2.01450500    4.38020400
 C                 -1.51868200    1.99450900    2.99661700
 F                 -0.23191100    5.28327000    2.29822900
 F                 -0.30207400    5.34431400    5.00728300
 F                 -1.22479400    3.19138700    6.38537500
 F                 -2.04487800    0.96316000    5.06756700
 F                 -1.89691000    0.86697000    2.35906100
 C                  0.21672300    4.02866800   -0.68235800
 C                 -0.15557800    4.72786100   -1.82606900
 C                  0.64728600    5.70405600   -2.40003000
 C                  1.87644700    5.99138500   -1.81635400
 C                  2.29154900    5.30684600   -0.67712400
 C                  1.46071000    4.33404500   -0.13742600
 F                 -1.34089500    4.48649200   -2.40941400
 F                  0.26548100    6.36425800   -3.49559800
 F                  2.67148400    6.90799400   -2.36429100
 F                  3.45786200    5.62076500   -0.11520800
 F                  1.88183400    3.69777200    0.96198600
 C                  0.78070600    1.61226200   -3.49721800
 C                  2.03593800    2.02627000   -3.00863100
 O                  2.56728900    1.26878200   -2.01390400
 C                  3.60946900    1.79516000   -1.25409200
 C                  3.85206200    1.16069800   -0.04241600
 C                  4.84552400    1.70279400    0.78264800
 C                  5.58405100    2.81719400    0.38729600
 C                  5.32839800    3.40064800   -0.84790400
 C                  4.33182000    2.90034200   -1.69069700
 C                  4.05990100    3.50541700   -3.04028600
 C                  2.68201200    3.15105400   -3.52330300
 C                  2.01622800    3.89485000   -4.49883000
 C                  0.74585800    3.54639200   -4.96084500
 C                  0.12879300    2.40900400   -4.46301400
 H                  5.05047200    1.25001100    1.75131900
 H                  6.35083200    3.22877400    1.03661500
 H                  5.89471300    4.27197000   -1.16707800
 H                  4.80390500    3.14041600   -3.76534700
 H                  4.18437700    4.59345300   -3.00547700
 H                  2.50383800    4.78223400   -4.89651000
 H                  0.24686800    4.16244000   -5.70154200
 H                 -0.85062000    2.11693900   -4.83164300
 Ga                 3.18553600   -0.53903100    0.56628800
 C                  2.95843700   -0.62893900    2.49412000
 C                  2.17249200    0.29220800    3.16743400
 C                  2.08517700    0.33631000    4.54963300
 C                  2.80434500   -0.59133000    5.29957200
 C                  3.60172100   -1.53754600    4.65971000
 C                  3.67096000   -1.52988600    3.27229400
 F                  1.43954800    1.17624500    2.45882700
 F                  1.31890300    1.23622800    5.16950600
 F                  2.72688000   -0.57403500    6.62376000
 F                  4.29391700   -2.41589600    5.38304700
 F                  4.48554900   -2.42217000    2.67891600
 C                  3.46358200   -2.19891900   -0.40566600
 C                  3.06098300   -3.42910700    0.10646700
 C                  3.54068100   -4.63456800   -0.38779000
 C                  4.44290600   -4.61703900   -1.44823600
 C                  4.85667800   -3.40878400   -1.99864400
 C                  4.36036400   -2.22540700   -1.46905200
 F                  2.19848100   -3.47541100    1.12875600
 F                  3.18285500   -5.80170600    0.14552000
 F                  4.89120000   -5.76359300   -1.95483200
 F                  5.71536400   -3.40776400   -3.02069200
 F                  4.79277600   -1.07851000   -2.01757200
 Ne                 0.01107600   -0.02043100   -0.06293300
137
xan-Ga(C6F5)2_Ar
 Si                 0.01286600   -0.02796800   -3.24700800
 C                  0.74567200   -1.66950500   -3.48128200
 C                  0.11332700   -2.84471300   -3.02972000
 O                 -0.84969000   -2.68185900   -2.08429900
 C                 -1.24885400   -3.78973000   -1.33941600
 C                 -1.91272200   -3.51363300   -0.15032400
 C                 -2.27173400   -4.60082200    0.65654700
 C                 -1.99998700   -5.91139800    0.26708200
 C                 -1.35956100   -6.14211100   -0.94455700
 C                 -0.96910500   -5.08269000   -1.76847100
 C                 -0.29622100   -5.31620300   -3.09275400
 C                  0.46782000   -4.09851400   -3.52965300
 C                  1.51526500   -4.16143500   -4.44982500
 C                  2.20168100   -3.02202500   -4.87262800
 C                  1.81901200   -1.77938600   -4.39090200
 H                 -2.77167600   -4.42577700    1.60775400
 H                 -2.28256200   -6.74520700    0.90259600
 H                 -1.13861800   -7.15879300   -1.25965500
 H                 -1.05307100   -5.56213300   -3.85381300
 H                  0.36825400   -6.18563200   -3.03818500
 H                  1.80898800   -5.13543800   -4.83503800
 H                  3.02787800   -3.11016300   -5.57031200
 H                  2.33347500   -0.88422700   -4.72919300
 Ga                -2.66606900   -1.84250900    0.43278700
 C                 -2.69486300   -1.63240300    2.36570000
 C                 -3.88531600   -1.46535500    3.05952900
 C                 -3.94080800   -1.39883100    4.44580600
 C                 -2.76086300   -1.52912300    5.17478500
 C                 -1.55001300   -1.71403600    4.51217700
 C                 -1.54342500   -1.75575100    3.12701000
 F                 -5.04481300   -1.38595100    2.38084700
 F                 -5.09721300   -1.23365100    5.08546400
 F                 -2.78928500   -1.47707600    6.49987300
 F                 -0.42228600   -1.83450900    5.21535600
 F                 -0.35310200   -1.90451700    2.50899900
 C                 -3.95850400   -0.83886500   -0.61631300
 C                 -4.55714100    0.32126100   -0.13373600
 C                 -5.71223900    0.85143000   -0.69240300
 C                 -6.28344900    0.21400800   -1.79064100
 C                 -5.70429200   -0.93662100   -2.31457200
 C                 -4.55576300   -1.44047300   -1.71956300
 F                 -4.03076200    0.95248400    0.92281100
 F                 -6.30335300    1.93190600   -0.18465100
 F                 -7.37479000    0.72341800   -2.35793900
 F                 -6.25926700   -1.53306400   -3.37200900
 F                 -4.03540200   -2.56264300   -2.24213500
 C                 -1.77198100    0.15425500   -3.50640100
 C                 -2.48078700    1.29296800   -3.07571600
 O                 -1.87163000    2.05507600   -2.12933900
 C                 -2.64146300    2.96215400   -1.40420300
 C                 -2.08593200    3.41224200   -0.21262000
 C                 -2.85867700    4.27497100    0.57506000
 C                 -4.12479400    4.68953100    0.16495200
 C                 -4.62922600    4.23636700   -1.04813600
 C                 -3.89594300    3.36032700   -1.85347400
 C                 -4.41779700    2.87963800   -3.17929900
 C                 -3.73745300    1.60632300   -3.59548100
 C                 -4.30220600    0.72093000   -4.51475200
 C                 -3.65169400   -0.44649000   -4.91739300
 C                 -2.39050800   -0.73010200   -4.41574200
 H                 -2.46949600    4.63105600    1.52748100
 H                 -4.71411400    5.35755200    0.78577000
 H                 -5.61646200    4.54877400   -1.37904800
 H                 -5.50327400    2.73684500   -3.13611200
 H                 -4.24516600    3.65082300   -3.94609500
 H                 -5.28757000    0.94851500   -4.91553200
 H                 -4.13100700   -1.12549500   -5.61476900
 H                 -1.86711400   -1.62602000   -4.73792500
 Ga                -0.27016400    3.23515700    0.39723000
 C                 -0.10164600    3.17789700    2.33364400
 C                  0.62685000    4.13426300    3.02721400
 C                  0.69119200    4.16556800    4.41437000
 C                 -0.02185000    3.21689500    5.14395600
 C                 -0.77628500    2.25194200    4.48125700
 C                 -0.79462600    2.25067300    3.09559500
 F                  1.28504800    5.09103300    2.34693300
 F                  1.40182600    5.09278900    5.05388700
 F                  0.01736800    3.23124300    6.46973500
 F                 -1.45426800    1.34323800    5.18508800
 F                 -1.50851200    1.28647300    2.47781400
 C                  1.26208100    3.83743100   -0.63598100
 C                  1.05933200    4.64403600   -1.75131700
 C                  2.08175300    5.37634900   -2.33907300
 C                  3.35932300    5.30431600   -1.79443400
 C                  3.60587100    4.50304100   -0.68271900
 C                  2.55802900    3.77773500   -0.13202600
 F                 -0.16424600    4.75267200   -2.29364600
 F                  1.86198500    6.14390700   -3.40889600
 F                  4.35718500    5.98487500   -2.35435100
 F                  4.82879100    4.47669800   -0.15521700
 F                  2.82180300    3.01825900    0.93820400
 C                  1.06691100    1.42341400   -3.50944700
 C                  2.40234100    1.47042000   -3.06335200
 O                  2.74515400    0.57062900   -2.10401600
 C                  3.90685100    0.78995700   -1.36665500
 C                  4.00284600    0.09685800   -0.16608400
 C                  5.12694100    0.34178800    0.63287900
 C                  6.12563600    1.22465700    0.22508600
 C                  6.00164600    1.87475200   -0.99696800
 C                  4.88588400    1.67074300   -1.81376200
 C                  4.74778500    2.34836600   -3.14899100
 C                  3.30989600    2.39485100   -3.58223800
 C                  2.83805800    3.31765500   -4.51694800
 C                  1.50657200    3.33608100   -4.93531900
 C                  0.62271500    2.39239700   -4.43425200
 H                  5.22822600   -0.16303700    1.59219000
 H                  6.99145900    1.40638800    0.85460200
 H                  6.77119700    2.56842200   -1.32617100
 H                  5.33655300    1.80308300   -3.90300500
 H                  5.16908300    3.35910000   -3.11248900
 H                  3.53379000    4.05180400   -4.91735500
 H                  1.16782900    4.08380700   -5.64474000
 H                 -0.41094200    2.38540400   -4.76883200
 Ga                 2.93224000   -1.37951300    0.44598900
 C                  2.76980600   -1.47478200    2.38143900
 C                  2.30374900   -0.40198500    3.12467900
 C                  2.27491000   -0.40318000    4.51018000
 C                  2.72111900   -1.53244500    5.19213500
 C                  3.19528000   -2.63297000    4.48171800
 C                  3.22142000   -2.57691000    3.09411300
 F                  1.83685200    0.69215000    2.48768800
 F                  1.81833300    0.64677700    5.19569000
 F                  2.69401400   -1.55893800    6.51802100
 F                  3.63137300   -3.70556700    5.13981700
 F                  3.72966600   -3.63344900    2.43321600
 C                  2.70313200   -3.01973700   -0.57157900
 C                  1.99772100   -4.10757400   -0.06545500
 C                  2.11167000   -5.38353300   -0.60055800
 C                  2.94453600   -5.58164500   -1.69867400
 C                  3.65131000   -4.51617900   -2.24562000
 C                  3.51835200   -3.25840400   -1.67344100
 F                  1.19237800   -3.94579000    0.99148500
 F                  1.47167400   -6.42471800   -0.07052700
 F                  3.04432500   -6.79207300   -2.24389700
 F                  4.44043400   -4.71996800   -3.30283300
 F                  4.22947200   -2.25773800   -2.21754400
 Ar                 0.00116000   -0.00522700   -0.07204300
137
xan-Ga(C6F5)2_Kr
 Si                -0.02883400   -0.00713600    3.22773000
 C                 -1.19639000    1.35147800    3.49110800
 C                 -2.52724300    1.27664400    3.04077100
 O                 -2.77397300    0.35884100    2.06942400
 C                 -3.94933100    0.46788200    1.33153900
 C                 -3.97116800   -0.22926000    0.13059400
 C                 -5.11138900   -0.09986300   -0.67150200
 C                 -6.19491200    0.67732100   -0.26462500
 C                 -6.14029600    1.33605400    0.95820000
 C                 -5.01232100    1.24450300    1.77890300
 C                 -4.94614700    1.92984900    3.11627700
 C                 -3.52164000    2.10415700    3.56271300
 C                 -3.14270600    3.05421500    4.51277000
 C                 -1.82106100    3.19049100    4.94060500
 C                 -0.84875300    2.34109700    4.43267900
 H                 -5.15859100   -0.61298900   -1.63049400
 H                 -7.07327400    0.77162600   -0.89594100
 H                 -6.97748700    1.94730500    1.28581800
 H                 -5.49065500    1.33305300    3.86438700
 H                 -5.45556100    2.89917100    3.07688000
 H                 -3.90565700    3.71549700    4.91766300
 H                 -1.55806100    3.95649000    5.66258700
 H                  0.17920200    2.42523000    4.77417900
 Ga                -2.75106700   -1.59320700   -0.45682600
 C                 -2.58568500   -1.70342500   -2.39038500
 C                 -2.94385200   -2.84831600   -3.08802400
 C                 -2.91897200   -2.91738500   -4.47516300
 C                 -2.54230900   -1.78882600   -5.19984600
 C                 -2.18991100   -0.61821200   -4.53267800
 C                 -2.21367200   -0.60480500   -3.14743200
 F                 -3.35818000   -3.93621900   -2.41287400
 F                 -3.26501600   -4.03040900   -5.11929100
 F                 -2.51809100   -1.82791100   -6.52548900
 F                 -1.82631000    0.45858300   -5.23187100
 F                 -1.83690100    0.53073300   -2.52167200
 C                 -2.38028900   -3.19179200    0.58205400
 C                 -1.59191100   -4.22340900    0.08170900
 C                 -1.60717000   -5.50225900    0.62167400
 C                 -2.42293700   -5.75962100    1.72029500
 C                 -3.21150200   -4.75007800    2.26175400
 C                 -3.17502900   -3.48803600    1.68504800
 F                 -0.80469600   -4.00395900   -0.97850400
 F                 -0.88941500   -6.49279900    0.09461700
 F                 -2.43051300   -6.97233200    2.26950700
 F                 -3.98811200   -5.01171800    3.31535100
 F                 -3.96654700   -2.54540600    2.22176400
 C                 -0.62564700   -1.69676000    3.48756800
 C                  0.11083800   -2.81373600    3.05204200
 O                  1.04441800   -2.57258700    2.09430600
 C                  1.54649400   -3.64781200    1.36646200
 C                  2.17860300   -3.32284200    0.17327300
 C                  2.64631400   -4.37830000   -0.61892600
 C                  2.50702900   -5.70377100   -0.20997100
 C                  1.89167300   -5.98108500    1.00518900
 C                  1.39713700   -4.95512400    1.81574900
 C                  0.75141900   -5.23535500    3.14497900
 C                 -0.11753400   -4.08687800    3.57465500
 C                 -1.14433700   -4.23026200    4.50946000
 C                 -1.92870900   -3.15198200    4.92220900
 C                 -1.67066100   -1.88705100    4.41418200
 H                  3.12802400   -4.16635900   -1.57192000
 H                  2.87209400   -6.51411400   -0.83370400
 H                  1.77461000   -7.01052200    1.33441800
 H                  0.16674700   -6.16100300    3.10053700
 H                  1.52962100   -5.40621800    3.90493900
 H                 -1.34230400   -5.22026000    4.91448700
 H                 -2.73448800   -3.30442400    5.63260500
 H                 -2.26211700   -1.03750800    4.74408700
 Ga                 2.76132000   -1.58712200   -0.41125700
 C                  2.80738500   -1.39737800   -2.34529300
 C                  3.99006800   -1.13855900   -3.02355000
 C                  4.06166900   -1.08792400   -4.40986100
 C                  2.90860000   -1.32800800   -5.15380700
 C                  1.70706700   -1.60481700   -4.50630500
 C                  1.68314500   -1.62680700   -3.12117500
 F                  5.12755400   -0.95117900   -2.32918200
 F                  5.20983900   -0.83426700   -5.03503600
 F                  2.95337100   -1.29242400   -6.47902800
 F                  0.60473300   -1.82991700   -5.22370900
 F                  0.50026600   -1.86550000   -2.51552700
 C                  3.94380300   -0.46317100    0.64256200
 C                  4.58053300   -0.99947200    1.75742300
 C                  5.68240500   -0.39772600    2.34941600
 C                  6.17041400    0.78838400    1.81161100
 C                  5.55668800    1.36238600    0.70140200
 C                  4.45036800    0.73386700    0.14617500
 F                  4.15190600   -2.15471100    2.29110300
 F                  6.28094300   -0.93570200    3.41430600
 F                  7.21548600    1.39038700    2.37534000
 F                  6.06332900    2.47780900    0.17864500
 F                  3.88354700    1.30150000   -0.92543300
 C                  1.72896100    0.32111200    3.51199300
 C                  2.33482400    1.51570100    3.08117600
 O                  1.67386600    2.19992400    2.11075100
 C                  2.36443600    3.17071300    1.39054000
 C                  1.78450600    3.55209200    0.18760700
 C                  2.47589200    4.48287100   -0.59719300
 C                  3.68714400    5.02648400   -0.17189100
 C                  4.21731300    4.63560700    1.05219000
 C                  3.56449100    3.69649100    1.85596800
 C                  4.11066600    3.28126200    3.19447600
 C                  3.54381300    1.95609100    3.62026900
 C                  4.16727400    1.14153100    4.56710900
 C                  3.61938500   -0.07549200    4.97580000
 C                  2.40239600   -0.48588900    4.45119900
 H                  2.06541500    4.79118900   -1.55720500
 H                  4.21535700    5.74617400   -0.78996500
 H                  5.16245200    5.04997100    1.39402900
 H                  3.85899300    4.04309100    3.94854400
 H                  5.20514500    3.23717700    3.16593500
 H                  5.11767900    1.46617400    4.98504700
 H                  4.14370900   -0.69490600    5.69593100
 H                  1.95725600   -1.42162900    4.77774100
 Ga                -0.00052800    3.18437400   -0.42249900
 C                 -0.15760700    3.11985000   -2.35893100
 C                  0.61773800    2.25851500   -3.11749700
 C                  0.61052000    2.26136900   -4.50294800
 C                 -0.22061800    3.15867900   -5.16904300
 C                 -1.01933800    4.03926000   -4.44290500
 C                 -0.96310900    4.00977700   -3.05526100
 F                  1.40732800    1.35848900   -2.49335700
 F                  1.37081100    1.41767500   -5.20343100
 F                 -0.25121600    3.17313000   -6.49507000
 F                 -1.80404800    4.90200100   -5.08586200
 F                 -1.70738600    4.90326800   -2.37790600
 C                 -1.58216300    3.64845700    0.60455800
 C                 -2.86397400    3.48449100    0.08869000
 C                 -3.97086600    4.12938200    0.62361500
 C                 -3.79914900    4.95344200    1.73273800
 C                 -2.53680700    5.12806400    2.28971500
 C                 -1.45474400    4.47335800    1.71773600
 F                 -3.05447000    2.70389200   -0.98193000
 F                 -5.18164800    4.00625600    0.08239700
 F                 -4.85253300    5.55882000    2.27703100
 F                 -2.38799100    5.92078400    3.35324800
 F                 -0.24864700    4.68430900    2.26904200
 Kr                 0.00217200    0.00098900    0.05259700
172
xan-B(C6H3(CF3)2)2_active
 Si                 0.01577300   -0.02669800    3.10447800
 C                  1.80323400   -0.13482500    3.40814000
 C                  2.69580300    0.90850400    3.08524600
 O                  2.26583900    1.79093100    2.14412700
 C                  3.12205500    2.79337200    1.69408800
 C                  2.67217100    3.53009000    0.59243600
 C                  3.55542600    4.48713400    0.06213200
 C                  4.79384200    4.74236700    0.64430000
 C                  5.18953400    3.99857300    1.74732000
 C                  4.36904700    3.00040500    2.27856400
 C                  4.84112900    2.17825100    3.44418900
 C                  3.92961800    1.02124400    3.72828500
 C                  4.27503600    0.04836800    4.66706600
 C                  3.43912600   -1.02524700    4.96615400
 C                  2.20955200   -1.12080300    4.33376200
 H                  3.25152200    5.05417800   -0.81410300
 H                  5.45114200    5.49909600    0.22693300
 H                  6.16588500    4.16473700    2.19643300
 H                  4.91817700    2.81059400    4.34097900
 H                  5.85639500    1.81093200    3.24930600
 H                  5.23460500    0.13562200    5.17023300
 H                  3.74456500   -1.77314600    5.68986300
 H                  1.53738000   -1.93614200    4.58433500
 B                  1.25207200    3.56063400   -0.05833800
 C                  1.19242600    3.42226200   -1.61012000
 C                  0.46309900    4.32427500   -2.40068200
 C                  0.52923800    4.27548900   -3.79132600
 C                  1.28657400    3.29615100   -4.42478700
 C                  2.00319300    2.38147700   -3.65173700
 C                  1.98288500    2.46250900   -2.26485600
 H                 -0.13560100    5.09848200   -1.93111500
 C                 -0.17850000    5.31821000   -4.61705100
 F                 -1.22134600    5.85883800   -3.95786300
 F                  0.65886600    6.33219900   -4.93386400
 F                 -0.64249500    4.81135600   -5.77416800
 H                  1.32014100    3.24357400   -5.50842800
 C                  2.79174600    1.30981700   -4.35131700
 F                  3.58692000    0.62761900   -3.49873700
 F                  1.97296800    0.40690600   -4.93752100
 F                  3.57735300    1.81465400   -5.31972200
 H                  2.59336500    1.78378900   -1.67888200
 C                  0.00237100    4.07491400    0.71931300
 C                 -1.29079900    4.00971300    0.17357500
 C                 -2.33648600    4.75635900    0.71104100
 C                 -2.11709600    5.58287800    1.81096400
 C                 -0.84933800    5.62893000    2.38831800
 C                  0.19398000    4.87764100    1.85639300
 H                 -1.47259300    3.40151700   -0.70734600
 C                 -3.66186600    4.79788100   -0.00104700
 F                 -3.97269300    3.61107300   -0.55728600
 F                 -4.67161100    5.13946600    0.82826500
 F                 -3.64530800    5.70812800   -0.99587100
 H                 -2.92099400    6.19712900    2.20368400
 C                 -0.58790000    6.59464600    3.51257700
 F                 -1.64995500    6.70056000    4.34414900
 F                  0.47265800    6.22809400    4.26173500
 F                 -0.33325000    7.83263100    3.04461700
 H                  1.18511800    4.95257700    2.29340900
 C                 -0.78499900    1.56834000    3.44168100
 C                 -2.13885100    1.81990400    3.13575300
 O                 -2.69330900    1.02135900    2.18497000
 C                 -3.99270700    1.26728900    1.74778300
 C                 -4.41010300    0.53164400    0.63264700
 C                 -5.68381000    0.82671800    0.11517100
 C                 -6.52249300    1.75791500    0.72108100
 C                 -6.07188100    2.44980600    1.83694100
 C                 -4.79440400    2.22906300    2.35744600
 C                 -4.31339900    3.02492200    3.53769600
 C                 -2.85198500    2.81625000    3.80449700
 C                 -2.17705300    3.58609500    4.75273100
 C                 -0.82636300    3.39791400    5.03739800
 C                 -0.12982500    2.39696700    4.37864300
 H                 -6.02623800    0.29784300   -0.77070300
 H                 -7.50878500    1.95599200    0.31260200
 H                 -6.70296600    3.20156800    2.30513300
 H                 -4.51117700    4.09072100    3.36920700
 H                 -4.89021000    2.75096600    4.43346600
 H                 -2.73079500    4.36185700    5.27547600
 H                 -0.32804400    4.02339200    5.77003200
 H                  0.91524000    2.22188200    4.61657600
 B                 -3.72434800   -0.69601000   -0.04804900
 C                 -3.58242800   -0.64463200   -1.59991900
 C                 -4.00459700   -1.71095100   -2.40994600
 C                 -4.00428200   -1.60082100   -3.79856200
 C                 -3.53794800   -0.44293400   -4.41154400
 C                 -3.09822500    0.61836100   -3.61967000
 C                 -3.14968200    0.53223800   -2.23345700
 H                 -4.37196500   -2.62611500   -1.95632300
 C                 -5.39464100   -3.90191500    3.45607400
 F                 -5.61440800   -2.82013900    4.23159300
 F                 -4.94476200   -4.89042600    4.26298700
 F                 -6.59223600   -4.29912000    2.98212200
 H                 -3.51643200   -0.36613100   -5.49409300
 C                 -2.30137700   -5.55873300   -0.10947700
 F                 -1.11305400   -5.21735000   -0.64439000
 F                 -2.09850500   -6.62826600    0.68997100
 F                 -3.08801800   -5.96971300   -1.12437200
 H                 -2.86242300    1.38817200   -1.63211900
 C                 -3.53234300   -2.05147200    0.69819900
 C                 -4.31562700   -2.31867400    1.83350400
 C                 -4.43342600   -3.61108800    2.33519100
 C                 -3.75474500   -4.66726300    1.72956800
 C                 -2.93543000   -4.41241700    0.63184900
 C                 -2.82438400   -3.12047300    0.12350300
 H                 -4.87926600   -1.51204100    2.29245400
 C                 -4.55863400   -2.71874300   -4.64310200
 F                 -5.85532500   -2.49146100   -4.95326200
 F                 -4.50623000   -3.90431600   -4.00621300
 F                 -3.89055400   -2.84752300   -5.80450900
 H                 -3.87642700   -5.68038500    2.09909400
 C                 -2.56395400    1.84974100   -4.29630600
 F                 -2.37734700    2.86582300   -3.42589600
 F                 -3.38901000    2.29170400   -5.26222800
 F                 -1.36847100    1.60431200   -4.87982800
 H                 -2.21366800   -2.94830300   -0.75757800
 C                 -0.96350800   -1.52292300    3.42215800
 C                 -0.50628600   -2.81463800    3.08704100
 O                  0.45586000   -2.87449200    2.12803000
 C                  0.90891900   -4.11261000    1.67842700
 C                  1.76604400   -4.08263600    0.57277100
 C                  2.16712300   -5.32191000    0.04349800
 C                  1.78765900   -6.52583000    0.63037300
 C                  0.94985900   -6.50522300    1.73689600
 C                  0.48185700   -5.30045500    2.26711900
 C                 -0.46935600   -5.31018700    3.43029500
 C                 -1.00842500   -3.94403300    3.73542000
 C                 -2.00434400   -3.76338900    4.69621300
 C                 -2.51500700   -2.50585500    5.00987800
 C                 -2.00226400   -1.38893900    4.36900300
 H                  2.80539400   -5.33611900   -0.83644300
 H                  2.12540700   -7.46994700    0.21388500
 H                  0.61959800   -7.43736500    2.18937200
 H                  0.03274800   -5.71263600    4.32215700
 H                 -1.29940500   -5.99627700    3.21991000
 H                 -2.39514200   -4.64128600    5.20446200
 H                 -3.30018700   -2.40208600    5.75085200
 H                 -2.37218100   -0.40161500    4.62904200
 B                  2.47587500   -2.85980700   -0.09392500
 C                  2.34016700   -2.73421800   -1.64210900
 C                  1.09592700   -2.94009000   -2.26212300
 C                  0.97648700   -2.91464700   -3.64598200
 C                  2.10466600   -2.74882000   -4.45095100
 C                  3.34853300   -2.58134600   -3.85231600
 C                  3.46282500   -2.54949100   -2.46424900
 H                  0.22031600   -3.13226700   -1.65147700
 C                 -0.36357600   -3.06189800   -4.31081900
 F                 -1.33314200   -3.39150400   -3.43008700
 F                 -0.74252000   -1.90669500   -4.90318800
 F                 -0.34937200   -4.00761100   -5.26761700
 H                  2.01219600   -2.75201900   -5.53251700
 C                  4.58049300   -2.48582600   -4.71446800
 F                  4.34236500   -1.81402000   -5.85601100
 F                  5.02220200   -3.71636300   -5.06175900
 F                  5.59354200   -1.86759800   -4.07771800
 H                  4.44508300   -2.41568400   -2.02205500
 C                  3.56173600   -2.03004000    0.65637500
 C                  4.13431700   -0.87711300    0.09307100
 C                  5.31796100   -0.34276200    0.59610800
 C                  5.95567600   -0.94406500    1.67916100
 C                  5.37924200   -2.06451200    2.27520900
 C                  4.19318700   -2.59489700    1.77733800
 H                  3.67327800   -0.41802400   -0.77622100
 C                  5.99602400    0.78227400   -0.13872900
 F                  6.74804100    0.30977000   -1.15331500
 F                  5.10831300    1.64282000   -0.67306900
 F                  6.81958500    1.48854600    0.66580800
 H                  6.90046800   -0.55403200    2.04403300
 C                  6.11862600   -2.76967200    3.38021300
 F                  5.29718800   -3.51609100    4.14680200
 F                  7.06128200   -3.59702400    2.88695600
 F                  6.75165300   -1.89841400    4.19952100
 H                  3.77620600   -3.49078000    2.22723200
173
xan-B(C6H3(CF3)2)2_He
 Si                -0.00644200    0.01174000   -3.11166700
 C                 -0.76595400   -1.60567700   -3.43581300
 C                 -2.10832000   -1.89512300   -3.11346500
 O                 -2.67463600   -1.10882700   -2.15929700
 C                 -3.96422500   -1.38563600   -1.71114900
 C                 -4.39402800   -0.65259600   -0.59905200
 C                 -5.65682800   -0.97610700   -0.07204600
 C                 -6.47533700   -1.93249800   -0.66626400
 C                 -6.01306400   -2.62190000   -1.77870000
 C                 -4.74417500   -2.37326900   -2.30765600
 C                 -4.24889300   -3.17059400   -3.48093900
 C                 -2.79930300   -2.91492400   -3.76964400
 C                 -2.11367000   -3.66737900   -4.72424900
 C                 -0.77241500   -3.44147800   -5.02507000
 C                 -0.09767000   -2.41860100   -4.37716800
 H                 -6.00771500   -0.44992800    0.81215900
 H                 -7.45422700   -2.15174900   -0.25085100
 H                 -6.62696300   -3.39349400   -2.23740200
 H                 -4.84629900   -2.93383200   -4.37364900
 H                 -4.40542200   -4.23985500   -3.29164600
 H                 -2.65098000   -4.46045900   -5.23802900
 H                 -0.26448600   -4.05484800   -5.76135900
 H                  0.93920900   -2.21454500   -4.62740300
 B                 -3.73676700    0.59529300    0.07330300
 C                 -3.57960600    0.55120400    1.62373000
 C                 -4.01627800    1.60929500    2.43656100
 C                 -3.99623100    1.50247700    3.82523300
 C                 -3.49508200    0.35714500    4.43464700
 C                 -3.04140300   -0.69604000    3.63935500
 C                 -3.11284400   -0.61447900    2.25414500
 H                 -4.41074700    2.51462600    1.98600600
 C                 -4.56572200    2.60704400    4.67694100
 F                 -4.56523200    3.79007600    4.03331400
 F                 -5.84744100    2.34116200    5.01759100
 F                 -3.87624800    2.76284400    5.82238000
 H                 -3.45807700    0.28292400    5.51697000
 C                 -2.47301800   -1.91318400    4.31369200
 F                 -1.28806900   -1.63418600    4.90289600
 F                 -2.25315600   -2.92040200    3.44075800
 F                 -3.28859300   -2.38331900    5.27472500
 H                 -2.81359400   -1.46468000    1.65070200
 C                 -3.59005000    1.95306200   -0.67918400
 C                 -2.91144800    3.04573500   -0.11324000
 C                 -3.06880300    4.33213200   -0.62307500
 C                 -3.90480600    4.55793000   -1.71471800
 C                 -4.55378900    3.47905400   -2.31250300
 C                 -4.39068600    2.19233300   -1.80852100
 H                 -2.28759100    2.89554900    0.76267600
 C                 -2.46838000    5.50056900    0.11142600
 F                 -3.26799100    5.89515800    1.12301900
 F                 -2.29586900    6.57086000   -0.69417200
 F                 -1.27170200    5.19680800    0.64988700
 H                 -4.06192800    5.56593000   -2.08498600
 C                 -5.53244300    3.73626600   -3.42634000
 F                 -5.72729500    2.64448000   -4.19490400
 F                 -5.11875700    4.73311500   -4.24196400
 F                 -6.73689600    4.10126700   -2.94403800
 H                 -4.93231400    1.36718400   -2.26088100
 C                 -1.02970600    1.47978400   -3.42157400
 C                 -0.60803400    2.78549500   -3.09439300
 O                  0.36189400    2.87822600   -2.14562000
 C                  0.76851100    4.13120400   -1.69277200
 C                  1.62485600    4.13138100   -0.58570400
 C                  1.97828000    5.38401100   -0.05367700
 C                  1.55511200    6.57408700   -0.63885600
 C                  0.72054000    6.52403800   -1.74672700
 C                  0.29899300    5.30349900   -2.27995700
 C                 -0.64617200    5.27910800   -3.44764200
 C                 -1.15051600    3.89715000   -3.74092600
 C                 -2.15084200    3.68442900   -4.69046100
 C                 -2.62684200    2.41132600   -4.99563900
 C                 -2.07341400    1.31225400   -4.35766800
 H                  2.61469500    5.42036400    0.82690900
 H                  1.85651200    7.52936700   -0.21996600
 H                  0.35594900    7.44376800   -2.19816500
 H                 -1.49316200    5.94770100   -3.24944800
 H                 -0.14802500    5.68331600   -4.34114200
 H                 -2.57284300    4.54894300   -5.19657000
 H                 -3.41655400    2.28183700   -5.72773400
 H                 -2.41595300    0.31351600   -4.61170700
 B                  2.38277600    2.93523000    0.07439100
 C                  2.27732000    2.81221100    1.62494600
 C                  3.41820000    2.65940300    2.42865400
 C                  3.32567300    2.68759900    3.81825500
 C                  2.08739900    2.81981600    4.43744600
 C                  0.94244200    2.95536400    3.65117500
 C                  1.03868000    2.98458000    2.26536500
 H                  4.39642600    2.55292700    1.97043700
 C                  4.57348500    2.62724700    4.66036000
 F                  5.59393900    2.03984100    4.00653900
 F                  4.98444000    3.86960400    5.00286000
 F                  4.37362800    1.94727600    5.80460300
 H                  2.01248000    2.81877200    5.52034800
 C                 -0.39134900    3.06394600    4.33550200
 F                 -1.37971800    3.38377200    3.47209900
 F                 -0.38536600    3.99647100    5.30513000
 F                 -0.73680700    1.89234600    4.91623300
 H                  0.14809900    3.15217800    1.66923800
 C                  3.48095900    2.13502600   -0.69043100
 C                  4.07956200    2.71579800   -1.82092400
 C                  5.27271300    2.21837100   -2.33604200
 C                  5.88865800    1.11495000   -1.74829600
 C                  5.28379500    0.49696900   -0.65566300
 C                  4.09378800    0.99900100   -0.13485300
 H                  3.63111300    3.59906700   -2.26542700
 C                  5.97566800    2.94443700   -3.45105500
 F                  5.12043500    3.65894400   -4.21189500
 F                  6.63057500    2.09349000   -4.27384800
 F                  6.89342900    3.80666000   -2.97061900
 H                  6.83835600    0.75082200   -2.12686700
 C                  6.00312300   -0.60919700    0.06831300
 F                  6.83665400   -1.29035100   -0.74761000
 F                  6.75385100   -0.11703300    1.07457200
 F                  5.14762700   -1.49615700    0.61190900
 H                  3.65866800    0.52841500    0.74162100
 C                  1.77449400    0.16547900   -3.43211400
 C                  2.69706800   -0.85325600   -3.11485000
 O                  2.29907100   -1.74375800   -2.16708500
 C                  3.18436400   -2.72372100   -1.72388400
 C                  2.76414400   -3.47023600   -0.61700900
 C                  3.67607300   -4.40480400   -0.09542900
 C                  4.91428900   -4.63059500   -0.69011900
 C                  5.28067300   -3.87753800   -1.79694300
 C                  4.43062000   -2.90000800   -2.31998700
 C                  4.87458800   -2.06333600   -3.48631600
 C                  3.92722600   -0.93526500   -3.76910900
 C                  4.23669800    0.04187300   -4.71620600
 C                  3.36948300    1.09121400   -5.01170200
 C                  2.14475800    1.15763100   -4.36603000
 H                  3.39542600   -4.97807500    0.78456200
 H                  5.59378600   -5.37102600   -0.27913700
 H                  6.25648100   -4.01921900   -2.25558200
 H                  4.97138300   -2.69248700   -4.38333600
 H                  5.87774700   -1.66396000   -3.29177200
 H                  5.19351000   -0.02177200   -5.22816200
 H                  3.64716300    1.84330900   -5.74217200
 H                  1.44889100    1.95420500   -4.61224300
 B                  1.35402900   -3.53111200    0.05304500
 C                  1.31137700   -3.38680100    1.60475900
 C                  2.08655500   -2.40554600    2.24527400
 C                  2.11857400   -2.31485500    3.63142500
 C                  1.43163200   -3.24113300    4.41727000
 C                  0.69156000   -4.24250900    3.79761300
 C                  0.61173200   -4.30108400    2.40825300
 H                  2.67446200   -1.71610100    1.64898500
 C                  2.88706300   -1.21992700    4.31680100
 F                  3.64870400   -0.51639800    3.45102900
 F                  2.05171100   -0.34019500    4.91465800
 F                  3.70236300   -1.69976200    5.27335100
 H                  1.47525700   -3.18143100    5.50026200
 C                  0.01798500   -5.29498800    4.63927900
 F                 -1.00121800   -5.88547100    3.98638500
 F                  0.89014600   -6.27118300    4.97958700
 F                 -0.46999700   -4.78374800    5.78486800
 H                  0.02557500   -5.09119500    1.94963400
 C                  0.10599200   -4.07641900   -0.70608200
 C                 -1.18057900   -4.03946000   -0.14204400
 C                 -2.21545300   -4.81375900   -0.66068100
 C                 -1.99141700   -5.64131900   -1.75913900
 C                 -0.73144100   -5.65969800   -2.35453300
 C                  0.30078500   -4.87987900   -1.84193000
 H                 -1.36374900   -3.43184800    0.73900500
 C                 -3.52868100   -4.88446800    0.07116400
 F                 -3.86588800   -3.70065100    0.61810000
 F                 -3.47152300   -5.78178100    1.07615200
 F                 -4.54022000   -5.26484000   -0.73897900
 H                 -2.78540800   -6.27779200   -2.13633100
 C                 -0.46269000   -6.62687500   -3.47565400
 F                  0.58090700   -6.24275500   -4.24001300
 F                 -0.17574100   -7.85588200   -3.00260400
 F                 -1.53162400   -6.76173900   -4.29362700
 H                  1.28705500   -4.93300000   -2.29286300
 He                -0.00184000   -0.02274200    0.31552300
136
xan-B(C6H2F3)2_active
 Si                 0.02842000    0.09864500    2.65245600
 C                 -0.02435400   -1.68129600    3.03947700
 C                  1.06293600   -2.54782600    2.79683200
 O                  1.94827100   -2.15494700    1.84476900
 C                  2.89325000   -3.06569500    1.37145100
 C                  3.48837400   -2.74858200    0.14631600
 C                  4.39244200   -3.68684500   -0.37909300
 C                  4.70243100   -4.86369100    0.29734700
 C                  4.07983200   -5.13801700    1.50956400
 C                  3.16247400   -4.24367000    2.06390700
 C                  2.47298800   -4.54496000    3.36460800
 C                  1.22048600   -3.73196900    3.52321000
 C                  0.21454300   -4.09712800    4.41746100
 C                 -0.91583100   -3.30539500    4.61682200
 C                 -1.02859200   -2.10023500    3.94156000
 H                  4.86164300   -3.48233600   -1.33816300
 H                  5.40910900   -5.57022800   -0.12762700
 H                  4.29069400   -6.06628700    2.03556100
 H                  3.14963800   -4.32990100    4.20638000
 H                  2.23873300   -5.61289900    3.42747700
 H                  0.32005900   -5.03170500    4.96327100
 H                 -1.69281300   -3.62350100    5.30429300
 H                 -1.88080700   -1.45683700    4.13458900
 B                  3.28653500   -1.41950200   -0.65992400
 C                  2.84190700   -1.56353500   -2.14714100
 C                  3.14146300   -0.62948400   -3.15916500
 C                  2.75168200   -0.86642500   -4.46681600
 C                  2.04213200   -2.01568800   -4.81730100
 C                  1.75529900   -2.94858700   -3.82318600
 C                  2.15662000   -2.73815700   -2.51736900
 H                  3.72831300    0.26092600   -2.96317500
 F                  1.10765000   -4.07140100   -4.15988100
 F                  1.68095100   -2.22656200   -6.07626200
 F                  3.06396500   -0.00411500   -5.43914800
 H                  1.96134900   -3.51718800   -1.79072700
 C                  3.72982100   -0.07039500   -0.01722900
 C                  3.40737500    1.18804500   -0.55851000
 C                  4.02265200    2.33058100   -0.08024900
 C                  4.93535100    2.27148500    0.96946400
 C                  5.22797900    1.03430300    1.53471300
 C                  4.63761800   -0.12080700    1.05703600
 H                  2.68627200    1.28530100   -1.36167500
 F                  3.77815700    3.53053000   -0.62883800
 F                  5.52046900    3.38078500    1.42186300
 F                  6.10807400    0.99094400    2.54512500
 H                  4.91846300   -1.06878500    1.50468500
 C                  1.61142900    0.95805200    2.92924800
 C                  1.80649600    2.31845500    2.60823100
 O                  0.98278200    2.83927200    1.66248200
 C                  1.26726400    4.09301600    1.12086400
 C                  0.63346400    4.39353800   -0.08879900
 C                  0.95766400    5.62384700   -0.68427500
 C                  1.84660200    6.51424100   -0.08777400
 C                  2.45705500    6.16784500    1.11208100
 C                  2.17918800    4.94905000    1.73343100
 C                  2.85312300    4.56320800    3.01988700
 C                  2.78243100    3.08187200    3.25570600
 C                  3.63926200    2.43825000    4.14834500
 C                  3.52884100    1.07551500    4.42210100
 C                  2.51423500    0.34307100    3.82593200
 H                  0.49745500    5.88403900   -1.63420800
 H                  2.07622800    7.46203500   -0.56543300
 H                  3.17506000    6.84081300    1.57514500
 H                  3.89750200    4.89280300    3.01015100
 H                  2.37585900    5.08438300    3.86436800
 H                  4.41780900    3.02294000    4.63260400
 H                  4.22191500    0.59653500    5.10601500
 H                  2.39214200   -0.70534600    4.07801200
 B                 -0.44635000    3.51191200   -0.80681600
 C                 -0.15774300    3.12239200   -2.28851000
 C                 -1.15304800    2.84500800   -3.24712900
 C                 -0.80249800    2.55370700   -4.55474000
 C                  0.53261300    2.51215600   -4.95823800
 C                  1.51967000    2.80077900   -4.01848000
 C                  1.18598300    3.11227400   -2.71379900
 H                 -2.20975400    2.90698200   -3.01264600
 F                 -1.74143600    2.32132200   -5.47741100
 F                  0.84718900    2.23710400   -6.21721500
 F                  2.80114400    2.79936800   -4.40756000
 H                  1.98369600    3.38298100   -2.03303700
 C                 -1.80699600    3.25376800   -0.09116100
 C                 -2.17100600    4.11780600    0.95856500
 C                 -3.44452900    4.07730300    1.49472600
 C                 -4.39339600    3.18101600    1.01301300
 C                 -4.03403700    2.31054700   -0.01249100
 C                 -2.75813400    2.32138700   -0.54599300
 H                 -1.47213600    4.85503000    1.34060900
 F                 -3.80272900    4.91026000    2.48224400
 F                 -5.62576900    3.15757600    1.52100400
 F                 -4.97443100    1.47731900   -0.48327700
 H                 -2.51654200    1.60731500   -1.32453400
 C                 -1.49250300    1.05636300    2.95448000
 C                 -2.78310400    0.53595900    2.71956900
 O                 -2.87066800   -0.48295000    1.82578900
 C                 -4.12433500   -0.87605300    1.35630500
 C                 -4.12848900   -1.62573200    0.17558800
 C                 -5.38487400   -1.97496500   -0.34718700
 C                 -6.56934200   -1.61558500    0.29034900
 C                 -6.51433200   -0.86353000    1.45803700
 C                 -5.28986300   -0.47931300    2.00738100
 C                 -5.22721700    0.34942000    3.25919900
 C                 -3.89901600    1.03595900    3.39747900
 C                 -3.72610900    2.14217600    4.22888900
 C                 -2.47785500    2.73511800    4.41451200
 C                 -1.36694500    2.18819500    3.79175000
 H                 -5.42761600   -2.54350500   -1.27277500
 H                 -7.52782100   -1.90291400   -0.13149300
 H                 -7.43166400   -0.55102600    1.95165900
 H                 -5.39455500   -0.28922500    4.14056100
 H                 -6.03507100    1.08880900    3.26135700
 H                 -4.59698500    2.55133000    4.73549400
 H                 -2.37527800    3.60733400    5.05189300
 H                 -0.38623300    2.61389400    3.97754100
 B                 -2.86436100   -2.16338600   -0.57983800
 C                 -2.74548700   -1.80200000   -2.09174200
 C                 -3.42612700   -0.65599800   -2.55025200
 C                 -3.39262900   -0.29122100   -3.88305100
 C                 -2.70434000   -1.06236100   -4.81714200
 C                 -2.05487500   -2.21670400   -4.37805800
 C                 -2.06212000   -2.58575900   -3.04325800
 H                 -4.01982000   -0.05623500   -1.87135300
 F                 -4.04861800    0.79797900   -4.30346300
 F                 -2.69199400   -0.72999200   -6.10122000
 F                 -1.43785800   -2.97228400   -5.29186300
 H                 -1.57741200   -3.51845100   -2.77747000
 C                 -1.92744900   -3.17820500    0.14335900
 C                 -0.66538500   -3.55706600   -0.35108600
 C                  0.00826600   -4.62853700    0.20646800
 C                 -0.51754900   -5.32453600    1.29164200
 C                 -1.74648900   -4.92870300    1.80985400
 C                 -2.44429000   -3.87350000    1.25243500
 H                 -0.20553600   -3.02996400   -1.17891400
 F                  1.17939100   -5.04801100   -0.29644200
 F                  0.14380900   -6.35399900    1.82111200
 F                 -2.24257400   -5.60691300    2.85449400
 H                 -3.41459700   -3.61875700    1.66658200
137
xan-B(C6H2F3)2_He
 Si                -0.13634600    0.21299200    2.64180700
 C                  1.03648600    1.57988100    2.91781300
 C                  0.76243800    2.90989600    2.53301200
 O                 -0.14731400    3.07502600    1.53836900
 C                 -0.29060200    4.32786700    0.94155100
 C                 -0.93641400    4.34241000   -0.29835300
 C                 -1.03023700    5.58386800   -0.94876600
 C                 -0.52957000    6.74989100   -0.37548800
 C                  0.10946000    6.68424600    0.85732300
 C                  0.24208900    5.47031100    1.53369700
 C                  0.95029600    5.39290300    2.85673800
 C                  1.38320400    3.98922500    3.16862000
 C                  2.36704000    3.71863600    4.11956200
 C                  2.72226000    2.41433700    4.46095400
 C                  2.05337000    1.35236100    3.87253000
 H                 -1.50914300    5.63034700   -1.92366100
 H                 -0.61964500    7.69883400   -0.89568300
 H                  0.53016500    7.58215600    1.30410700
 H                  0.28619700    5.75058200    3.65896900
 H                  1.81714600    6.06225900    2.85838000
 H                  2.87176600    4.55583700    4.59584400
 H                  3.50552600    2.23308300    5.18973700
 H                  2.29077500    0.33739100    4.17428200
 B                 -1.61094100    3.11287800   -0.99972400
 C                 -1.12782300    2.78209000   -2.44423900
 C                 -1.91426000    2.13863900   -3.42068400
 C                 -1.40952200    1.92015500   -4.69152300
 C                 -0.11571300    2.31155200   -5.03781700
 C                  0.65978900    2.96254800   -4.08104400
 C                  0.16394900    3.20689300   -2.81415300
 H                 -2.94223000    1.85013800   -3.23198200
 F                 -2.15974300    1.33961700   -5.63334900
 F                  0.34822900    2.09558200   -6.26180000
 F                  1.88914100    3.37371700   -4.41793900
 H                  0.78275000    3.76356400   -2.12102500
 C                 -2.83350400    2.42907000   -0.31612400
 C                 -3.38310400    1.20917200   -0.75283300
 C                 -4.60008800    0.77615400   -0.25895200
 C                 -5.28478300    1.50562100    0.70933200
 C                 -4.72639700    2.69213500    1.17434300
 C                 -3.52129900    3.15157100    0.67674800
 H                 -2.87463900    0.59493200   -1.48655400
 F                 -5.17133200   -0.34915600   -0.71459700
 F                 -6.45564000    1.07549500    1.17993300
 F                 -5.39513900    3.38455900    2.10745000
 H                 -3.13749900    4.09849900    1.04274400
 C                 -1.90695700    0.59355000    2.84496900
 C                 -2.92697100   -0.34934600    2.59559700
 O                 -2.61571200   -1.36774400    1.75262200
 C                 -3.63214900   -2.19280700    1.26999000
 C                 -3.32087900   -2.94669200    0.13382700
 C                 -4.35209500   -3.73390400   -0.40515100
 C                 -5.61609900   -3.78375000    0.17651900
 C                 -5.88004200   -3.01068600    1.30110700
 C                 -4.89229800   -2.20000500    1.86315000
 C                 -5.18151400   -1.34832300    3.06670400
 C                 -4.17749600   -0.24127900    3.21142800
 C                 -4.43531300    0.88627900    3.99065000
 C                 -3.47776400    1.88079200    4.18545100
 C                 -2.21823800    1.72894600    3.62708300
 H                 -4.15156600   -4.32015800   -1.29839500
 H                 -6.39448900   -4.40517700   -0.25607000
 H                 -6.87090000   -3.01701400    1.74943800
 H                 -6.19235900   -0.93249900    2.99831100
 H                 -5.16666500   -1.96779000    3.97699300
 H                 -5.41681600    0.98713200    4.44780400
 H                 -3.71182700    2.75754800    4.78047000
 H                 -1.45380000    2.47406000    3.82207300
 B                 -1.91553300   -3.04085900   -0.55484600
 C                 -1.86101900   -2.71805600   -2.07899600
 C                 -0.90526900   -3.24692000   -2.96963700
 C                 -0.96591600   -2.94611200   -4.32011600
 C                 -1.95601800   -2.10844500   -4.83516900
 C                 -2.91083800   -1.59324300   -3.96124300
 C                 -2.87573800   -1.89871600   -2.61358900
 H                 -0.13910800   -3.94158000   -2.64411800
 F                 -0.08319900   -3.46974700   -5.17645000
 F                 -2.00237200   -1.84036100   -6.13333100
 F                 -3.88471300   -0.81727300   -4.45427100
 H                 -3.67083800   -1.51970600   -1.98317800
 C                 -0.72038400   -3.63944900    0.24778900
 C                 -1.01586600   -4.42571300    1.37710100
 C                 -0.02353900   -5.15149000    2.00931900
 C                  1.28886000   -5.11802500    1.54878800
 C                  1.59142000   -4.32751800    0.44333900
 C                  0.61588000   -3.57904600   -0.18967800
 H                 -2.03214600   -4.50593100    1.74945500
 F                 -0.30292400   -5.91790300    3.07327800
 F                  2.23920900   -5.83305100    2.15125000
 F                  2.85643500   -4.33549200   -0.00370400
 H                  0.90359900   -2.96017500   -1.03142700
 C                  0.40933400   -1.45829100    3.12079900
 C                  1.73773700   -1.90780100    2.96122500
 O                  2.48486800   -1.27196800    2.02150900
 C                  3.70245600   -1.82714100    1.62567400
 C                  4.21402100   -1.37754000    0.40386200
 C                  5.40406300   -1.97693100   -0.04209300
 C                  6.05896400   -2.95176700    0.70565800
 C                  5.50874700   -3.36995800    1.91162400
 C                  4.31992500   -2.81523700    2.38871600
 C                  3.71360400   -3.27460400    3.68435800
 C                  2.25217800   -2.93775100    3.75472000
 C                  1.38782300   -3.59208700    4.63185400
 C                  0.04693900   -3.22889400    4.75074800
 C                 -0.43533000   -2.16167600    4.00964400
 H                  5.82193400   -1.66506700   -0.99594200
 H                  6.98063400   -3.39527800    0.34095700
 H                  5.99416700   -4.14986200    2.49379000
 H                  4.23266000   -2.79823200    4.53078200
 H                  3.85808200   -4.35320400    3.80649600
 H                  1.77839300   -4.41229100    5.22948600
 H                 -0.60861200   -3.76764800    5.42713900
 H                 -1.46424500   -1.84245000    4.13978500
 B                  3.62252300   -0.22635400   -0.47969900
 C                  3.34043200   -0.56542300   -1.97470400
 C                  3.10077600   -1.91313200   -2.30950500
 C                  2.86667400   -2.29175400   -3.61802700
 C                  2.89043100   -1.35372700   -4.64782900
 C                  3.16543700   -0.02298900   -4.33038700
 C                  3.37717800    0.37736000   -3.02141600
 H                  3.13018300   -2.68543000   -1.55072300
 F                  2.64154500   -3.57666700   -3.92133000
 F                  2.69069700   -1.71855600   -5.90766500
 F                  3.23797100    0.85663200   -5.33387100
 H                  3.62570700    1.41843400   -2.84746700
 C                  3.54167400    1.21596600    0.10549300
 C                  2.83111700    2.26147800   -0.51291900
 C                  2.98230700    3.56323700   -0.07132200
 C                  3.80334600    3.86540600    1.01173000
 C                  4.47987900    2.83044000    1.64970300
 C                  4.35329700    1.52501900    1.21274400
 H                  2.16622700    2.07103600   -1.34727600
 F                  2.36071700    4.58032500   -0.68777400
 F                  3.94086100    5.12491700    1.42704700
 F                  5.26802400    3.13491600    2.69066100
 H                  4.92224200    0.75194900    1.71932900
 He                 0.04468100   -0.05054500   -0.69982000
137
xan-BPh2_Kr_pes-3.0A
 Si                -0.00258600   -0.00514700   -2.41507300
 C                  1.72663500    0.41728400   -2.77236000
 C                  2.79148400   -0.40863500   -2.37822100
 O                  2.52697300   -1.30776400   -1.39056600
 C                  3.59255400   -1.80024900   -0.64533800
 C                  3.29279000   -2.28137600    0.63754000
 C                  4.39281700   -2.64491600    1.43596600
 C                  5.70235600   -2.58961700    0.96221900
 C                  5.93992500   -2.16071000   -0.33897100
 C                  4.88618200   -1.75561600   -1.16092600
 C                  5.12276100   -1.27280900   -2.56609800
 C                  4.04411500   -0.31632700   -2.98493500
 C                  4.22925200    0.65324200   -3.96969900
 C                  3.20380000    1.51769100   -4.35082800
 C                  1.95570900    1.40127600   -3.75324900
 H                  4.20426400   -3.00125600    2.44472900
 H                  6.52915100   -2.88682200    1.60085400
 H                  6.95561700   -2.12056700   -0.72688200
 H                  5.14290400   -2.13011000   -3.25736400
 H                  6.10599700   -0.79565800   -2.64459000
 H                  5.20628700    0.73585800   -4.44104400
 H                  3.37773900    2.27187200   -5.11220300
 H                  1.14400200    2.05481700   -4.06068100
 B                  1.87940800   -2.67670100    1.18963000
 C                  1.60715600   -2.46958700    2.71257300
 C                  1.03967000   -3.50011800    3.48837800
 C                  0.92175000   -3.38724300    4.87233500
 C                  1.33573000   -2.21889400    5.51212400
 C                  1.87529700   -1.17144300    4.76475700
 C                  2.02627600   -1.30920300    3.38941000
 H                  0.72723400   -4.42189400    3.00467300
 H                  0.51005900   -4.21080100    5.45066700
 H                  1.24077900   -2.12476100    6.59133900
 H                  2.18885200   -0.25394400    5.25079000
 H                  2.47891100   -0.49701200    2.82865100
 C                  0.88992200   -3.51368600    0.32919700
 C                 -0.43845600   -3.72334200    0.74594400
 C                 -1.26400900   -4.65243600    0.12531700
 C                 -0.77968600   -5.39027600   -0.95482400
 C                  0.51885700   -5.17758900   -1.41824300
 C                  1.33812000   -4.24834900   -0.78487000
 H                 -0.82480700   -3.16026900    1.58842400
 H                 -2.27535800   -4.80539900    0.48836500
 H                 -1.41388700   -6.13159300   -1.43530500
 H                  0.89453700   -5.74753900   -2.26382200
 H                  2.35955700   -4.11727500   -1.13295300
 C                 -0.50184500   -1.71520000   -2.76509000
 C                 -1.75004100   -2.22196700   -2.36943000
 O                 -2.39614800   -1.53908600   -1.38457500
 C                 -3.35638500   -2.21192900   -0.63723500
 C                 -3.62291500   -1.70692000    0.64382600
 C                 -4.48830200   -2.47432600    1.44500100
 C                 -5.09610000   -3.63728100    0.97539400
 C                 -4.84370600   -4.06234800   -0.32424700
 C                 -3.96534600   -3.35601900   -1.14867800
 C                 -3.66509000   -3.80828100   -2.55184600
 C                 -2.29701700   -3.35486600   -2.97192400
 C                 -1.55007400   -4.00439900   -3.95388600
 C                 -0.28821500   -3.55104000   -4.33630300
 C                  0.23558800   -2.40998300   -3.74301800
 H                 -4.70230800   -2.12919700    2.45258200
 H                 -5.76724000   -4.20196500    1.61607800
 H                 -5.31737200   -4.96312600   -0.70889800
 H                 -3.74382900   -4.89866900   -2.62563600
 H                 -4.41708400   -3.39975900   -3.24526000
 H                 -1.96752700   -4.89340800   -4.42184600
 H                  0.27784700   -4.08216700   -5.09539000
 H                  1.20775900   -2.03562300   -4.05158700
 B                 -3.25831100   -0.28344500    1.19110400
 C                 -2.94208800   -0.14639500    2.71348800
 C                 -3.55034000    0.86279700    3.48641500
 C                 -3.39286200    0.91277600    4.87016100
 C                 -2.58770200   -0.02793100    5.51244700
 C                 -1.95058700   -1.02113200    4.76779700
 C                 -2.14618800   -1.08730000    3.39279200
 H                 -4.19258600    1.59280100    3.00072700
 H                 -3.89990200    1.68287500    5.44639700
 H                 -2.45821000    0.01054500    6.59149100
 H                 -1.31225200   -1.74972800    5.25564700
 H                 -1.66959400   -1.88727000    2.83428800
 C                 -3.48895800    0.98906400    0.32665400
 C                 -4.34970800    0.96410700   -0.78701500
 C                 -4.74576100    2.13589700   -1.42408100
 C                 -4.28113100    3.36856500   -0.96491800
 C                 -3.39950500    3.42310200    0.11464700
 C                 -3.00675400    2.24591200    0.73906900
 H                 -4.74668900    0.01268400   -1.13175900
 H                 -5.42746200    2.09235400   -2.26928100
 H                 -4.60678500    4.28672400   -1.44821700
 H                 -3.02665500    4.37681800    0.47438200
 H                 -2.32569000    2.30218100    1.58117100
 C                 -1.23446800    1.28067900   -2.76937700
 C                 -1.05033600    2.61642000   -2.37804600
 O                 -0.13606500    2.83836700   -1.39395500
 C                 -0.23929300    4.00866600   -0.65040200
 C                  0.33190600    3.99148600    0.63044300
 C                  0.09959500    5.12705800    1.42805500
 C                 -0.60458500    6.23291500    0.95513800
 C                 -1.09930600    6.22238000   -0.34434800
 C                 -0.92637100    5.10598300   -1.16523900
 C                 -1.46791300    5.06718900   -2.56840800
 C                 -1.75870400    3.65415200   -2.98384100
 C                 -2.69441000    3.32822200   -3.96480000
 C                 -2.93167100    2.00732800   -4.34301100
 C                 -2.20463800    0.98560100   -3.74641800
 H                  0.50590200    5.14327500    2.43542500
 H                 -0.75840800    7.09843100    1.59309900
 H                 -1.64314900    7.08142400   -0.73164900
 H                 -0.73792800    5.51190800   -3.26308500
 H                 -2.37289900    5.68017100   -2.64465200
 H                 -3.25612200    4.13234600   -4.43538800
 H                 -3.67444800    1.77966500   -5.10142100
 H                 -2.36579600   -0.04460700   -4.05170100
 B                  1.38342800    2.96653200    1.18024700
 C                  1.34602000    2.63000200    2.70398400
 C                  0.13437500    2.41138900    3.38533600
 C                  0.09573700    2.21471200    4.76125400
 C                  1.27504100    2.27562200    5.50448800
 C                  2.49117600    2.50235500    4.86003400
 C                  2.52486600    2.65793600    3.47557100
 H                 -0.79719400    2.39360700    2.82774100
 H                 -0.85352800    2.02634500    5.25086700
 H                  1.24493400    2.14887600    6.58412300
 H                  3.41209000    2.56077800    5.43510500
 H                  3.47729600    2.84879800    2.98796800
 C                  2.60057200    2.52792700    0.31660800
 C                  3.44917700    1.48448900    0.73290200
 C                  4.66421400    1.23360700    0.10785100
 C                  5.05572700    2.01943600   -0.97606300
 C                  4.21937900    3.03563400   -1.43877000
 C                  3.00729400    3.28083900   -0.80117700
 H                  3.15896400    0.87083000    1.57866200
 H                  5.30468800    0.43585600    0.47036100
 H                  6.01311100    1.84063800   -1.45987300
 H                  4.52105000    3.64401400   -2.28720600
 H                  2.38070800    4.09821500   -1.14895400
 Kr                 0.00055000    0.00165800    0.58491700
137
xan-BPh2_Kr_pes-4.0A
 Si                -0.01667800    0.01073000    2.27506300
 C                 -0.79845100    1.62339900    2.60554400
 C                 -2.15664500    1.88817800    2.33246900
 O                 -2.75098300    1.11391900    1.38868600
 C                 -3.96093100    1.52727500    0.83516700
 C                 -4.30473700    0.96887100   -0.40172000
 C                 -5.47671200    1.45633000   -1.00585200
 C                 -6.27197000    2.42648200   -0.40117300
 C                 -5.89459400    2.94263000    0.83388300
 C                 -4.73539300    2.49704600    1.47083000
 C                 -4.32676900    3.03863200    2.81171300
 C                 -2.85138800    2.87758000    3.03356500
 C                 -2.15004100    3.66523200    3.94396600
 C                 -0.78775400    3.48418200    4.17398600
 C                 -0.11870000    2.46438900    3.51417300
 H                 -5.76298000    1.05964300   -1.97640800
 H                 -7.17307800    2.78248300   -0.89210300
 H                 -6.49931900    3.70701100    1.31725000
 H                 -4.87480300    2.51242300    3.60928700
 H                 -4.61013500    4.09394500    2.89780900
 H                 -2.68863600    4.44526200    4.47797500
 H                 -0.25826600    4.12111000    4.87576000
 H                  0.93084600    2.28875700    3.72671900
 B                 -3.54385600   -0.18587600   -1.14856700
 C                 -3.20720400    0.04881800   -2.65105100
 C                 -3.03718400   -0.99558500   -3.58080800
 C                 -2.66443500   -0.74080000   -4.89754700
 C                 -2.44075300    0.56932000   -5.32040800
 C                 -2.62962000    1.62667900   -4.43016000
 C                 -3.02253200    1.36428200   -3.12328300
 H                 -3.22368800   -2.02063600   -3.27450000
 H                 -2.54876300   -1.56281000   -5.59838700
 H                 -2.13542000    0.76611600   -6.34504900
 H                 -2.48052700    2.65213400   -4.75708700
 H                 -3.18585700    2.19480700   -2.44390500
 C                 -3.30965800   -1.55012600   -0.43834500
 C                 -2.38504000   -2.51179700   -0.89205100
 C                 -2.34098500   -3.79197100   -0.35200700
 C                 -3.22114000   -4.14442900    0.67125900
 C                 -4.12437200   -3.20442100    1.16612400
 C                 -4.15725600   -1.92348700    0.62318800
 H                 -1.68917200   -2.25128100   -1.68152900
 H                 -1.62472000   -4.52057900   -0.72136300
 H                 -3.19742100   -5.15028900    1.08320100
 H                 -4.80463400   -3.47266100    1.97001600
 H                 -4.87751300   -1.20323900    1.00412800
 C                 -1.02654200   -1.46824100    2.61465300
 C                 -0.57778600   -2.78063000    2.35893300
 O                  0.40004000   -2.92125700    1.42687800
 C                  0.64219900   -4.18114500    0.88366500
 C                  1.30460000   -4.21370800   -0.34937200
 C                  1.46226800   -5.47837500   -0.94301600
 C                  1.00898800   -6.64464100   -0.33171000
 C                  0.36787300   -6.56200200    0.89961600
 C                  0.17908900   -5.32894700    1.52569000
 C                 -0.50145400   -5.23053800    2.86173900
 C                 -1.09824900   -3.86873500    3.06478300
 C                 -2.14031400   -3.64369700    3.96178200
 C                 -2.66309700   -2.36968500    4.17408700
 C                 -2.10407200   -1.28842100    3.50977500
 H                  1.95394200   -5.53885800   -1.91038600
 H                  1.14725700   -7.60756200   -0.81480400
 H                 -0.00040400   -7.46154700    1.38830600
 H                 -1.27565800   -6.00117600    2.95154400
 H                  0.22312700   -5.43444900    3.66592500
 H                 -2.55505000   -4.49385200    4.49928800
 H                 -3.48641600   -2.22042300    4.86575000
 H                 -2.47582100   -0.28852800    3.70890900
 B                  1.94219200   -2.99100400   -1.10247800
 C                  1.59517500   -2.83438600   -2.61290500
 C                  2.43976100   -2.18970900   -3.53755300
 C                  2.06044200   -2.01185300   -4.86510100
 C                  0.81633300   -2.46463800   -5.30372700
 C                 -0.03052300   -3.13081600   -4.41731900
 C                  0.36638700   -3.32447000   -3.09972500
 H                  3.41870500   -1.84478100   -3.21795900
 H                  2.73458400   -1.52156000   -5.56195600
 H                  0.51460100   -2.31262400   -6.33704900
 H                 -0.99214100   -3.50686700   -4.75591000
 H                 -0.29166500   -3.86109000   -2.42354000
 C                  2.99912900   -2.10018600   -0.38845600
 C                  3.72814100   -2.63488200    0.69183500
 C                  4.81397200   -1.96121900    1.24283000
 C                  5.18623500   -0.71586800    0.73780700
 C                  4.45876200   -0.14214800   -0.30507500
 C                  3.38001300   -0.82588800   -0.85406200
 H                  3.45624000   -3.61302700    1.08162500
 H                  5.37278300   -2.40662000    2.06150200
 H                  6.03973500   -0.18849900    1.15661300
 H                  4.73989900    0.83690000   -0.68312400
 H                  2.82104000   -0.36350900   -1.65973800
 C                  1.76575000   -0.11993800    2.63305800
 C                  2.67971100    0.92178700    2.37163600
 O                  2.32095600    1.82435400    1.42255900
 C                  3.29435500    2.65908100    0.87817300
 C                  3.00047900    3.23385100   -0.36400800
 C                  4.02035400    3.99712700   -0.95869200
 C                  5.25197300    4.19603800   -0.33992900
 C                  5.49163900    3.61509500    0.90082700
 C                  4.51397400    2.84193700    1.52881800
 C                  4.75718800    2.22222200    2.87603400
 C                  3.87500900    1.02694600    3.08828500
 C                  4.19231600    0.02610200    4.00405800
 C                  3.34898100   -1.06111700    4.22380200
 C                  2.14011000   -1.12898300    3.54779800
 H                  3.83378300    4.44172100   -1.93274000
 H                  6.02011600    4.79207100   -0.82409400
 H                  6.45049900    3.75367200    1.39580000
 H                  4.56373600    2.96299700    3.66799100
 H                  5.81100100    1.93920800    2.97971100
 H                  5.13011300    0.10094500    4.55051000
 H                  3.62468600   -1.83781900    4.93039600
 H                  1.45867700   -1.94818700    3.75285500
 B                  1.62754400    3.16142200   -1.12438600
 C                  1.67432500    2.76460300   -2.62950100
 C                  2.71915700    1.94290500   -3.09867500
 C                  2.75624400    1.47929500   -4.40815300
 C                  1.75643800    1.85883000   -5.30418900
 C                  0.73750700    2.71348100   -4.88415100
 C                  0.69521500    3.15368500   -3.56428300
 H                  3.51236400    1.65855800   -2.41448500
 H                  3.56633800    0.83208600   -4.73293000
 H                  1.77984900    1.50239800   -6.33097200
 H                 -0.02307100    3.03628700   -5.58954900
 H                 -0.09732700    3.83028900   -3.25852100
 C                  0.32232100    3.63702200   -0.42387200
 C                 -0.96846900    3.32155800   -0.89295500
 C                 -2.10347500    3.92440200   -0.36293500
 C                 -1.97765600    4.85865300    0.66531800
 C                 -0.71677400    5.16513500    1.17578300
 C                  0.41337200    4.55277600    0.64257400
 H                 -1.08418500    2.59140400   -1.68606800
 H                 -3.08912400    3.67281900   -0.74447200
 H                 -2.86370500    5.34219900    1.06915100
 H                 -0.61609400    5.88463700    1.98395400
 H                  1.39371600    4.81247100    1.03523600
 Kr                 0.02036900   -0.00770000   -1.72472300
137
xan-BPh2_Kr_pes-5.0A
 Si                 0.00223400   -0.00056700    2.33298400
 C                  0.30130600   -1.76649500    2.68142400
 C                  1.53356100   -2.40805500    2.43521800
 O                  2.34003000   -1.84940600    1.49602400
 C                  3.37328300   -2.61023900    0.95287100
 C                  3.85861700   -2.20803900   -0.29836800
 C                  4.83018300   -3.03555300   -0.88861300
 C                  5.30564900   -4.18387900   -0.26041900
 C                  4.80047700   -4.53540300    0.98662500
 C                  3.83060800   -3.75019400    1.61208700
 C                  3.28665300   -4.11048300    2.96552000
 C                  1.91034400   -3.54396100    3.15772900
 C                  1.00105600   -4.09426900    4.05809000
 C                 -0.25967400   -3.53578200    4.25811200
 C                 -0.60254600   -2.37549200    3.58066900
 H                  5.21666200   -2.76273300   -1.86688200
 H                  6.05734500   -4.80254700   -0.74197200
 H                  5.15435900   -5.43309300    1.48916500
 H                  3.95380200   -3.72243100    3.75154600
 H                  3.27108600   -5.19880400    3.09317100
 H                  1.28992900   -4.98754600    4.60780900
 H                 -0.96004300   -3.99049200    4.95185300
 H                 -1.56372900   -1.91069900    3.77311800
 B                  3.47080900   -0.89642600   -1.06764000
 C                  3.17281700   -1.01697800   -2.59072300
 C                  3.38776500    0.04244700   -3.49464400
 C                  3.03592400   -0.06636100   -4.83682200
 C                  2.44521800   -1.23829000   -5.31106800
 C                  2.24652900   -2.31494100   -4.44588800
 C                  2.62484200   -2.20637800   -3.11219800
 H                  3.85086100    0.95948600   -3.14170300
 H                  3.21743100    0.76288600   -5.51540200
 H                  2.15328500   -1.31712800   -6.35532600
 H                  1.80157100   -3.23625300   -4.81219500
 H                  2.47625400   -3.05478700   -2.45142400
 C                  3.56838200    0.48660900   -0.36280000
 C                  2.92043100    1.64404000   -0.83938900
 C                  3.20939000    2.90108900   -0.31941700
 C                  4.14749300    3.03292900    0.70427700
 C                  4.77452400    1.90087300    1.22356600
 C                  4.47739900    0.64588400    0.70115600
 H                  2.18419000    1.55570100   -1.63206100
 H                  2.71122500    3.78503000   -0.70597200
 H                  4.38422000    4.01878700    1.09653200
 H                  5.49794200    1.99887500    2.02851100
 H                  4.98631800   -0.22942800    1.09822800
 C                  1.38252900    1.14107700    2.68082000
 C                  1.32188900    2.52924100    2.43579600
 O                  0.43367000    2.94926100    1.49808300
 C                  0.57569400    4.22477000    0.95551300
 C                 -0.01668600    4.44493400   -0.29488700
 C                  0.21398400    5.70034400   -0.88470200
 C                  0.97193700    6.68559200   -0.25689900
 C                  1.53031600    6.42292500    0.98933900
 C                  1.33543000    5.19013200    1.61436500
 C                  1.92096800    4.89820900    2.96689100
 C                  2.11830500    3.42284300    3.15793900
 C                  3.05061200    2.90972000    4.05671100
 C                  3.19730900    1.53848700    4.25554300
 C                  2.36289300    0.66202400    3.57854500
 H                 -0.21665800    5.89935100   -1.86232100
 H                  1.13171700    7.64610700   -0.73812100
 H                  2.13175500    7.17769300    1.49155900
 H                  2.87160500    5.42848600    3.09367700
 H                  1.25245500    5.28172900    3.75398000
 H                  3.68064500    3.60601800    4.60608500
 H                  3.94210500    1.15867800    4.94806000
 H                  2.44112600   -0.40292600    3.77020400
 B                 -0.96011100    3.45423000   -1.06358300
 C                 -0.70904100    3.25787000   -2.58727200
 C                 -1.73544500    2.91561700   -3.49006700
 C                 -1.46742200    2.66719500   -4.83302800
 C                 -0.15793900    2.74233400   -5.30931800
 C                  0.87520300    3.10726500   -4.44524400
 C                  0.59417500    3.37858900   -3.11069200
 H                 -2.76063500    2.85771800   -3.13563500
 H                 -2.27743400    2.41076600   -5.51067000
 H                  0.05461900    2.53051100   -6.35424900
 H                  1.89498400    3.18311000   -4.81304900
 H                  1.40434900    3.67297900   -2.45080400
 C                 -2.20555400    2.84675800   -0.35716400
 C                 -2.79570800    3.55326200    0.70879200
 C                 -4.03041100    3.18314000    1.23293400
 C                 -4.69890800    2.07521500    0.71334800
 C                 -4.11789000    1.32966100   -0.31228200
 C                 -2.88546600    1.70787300   -0.83395400
 H                 -2.29094300    4.43085900    1.10611700
 H                 -4.47524200    3.75990700    2.03936800
 H                 -5.67058200    1.78746400    1.10689200
 H                 -4.63554300    0.45712100   -0.69911900
 H                 -2.44272400    1.11507400   -1.62814000
 C                 -1.67598900    0.62362100    2.68410500
 C                 -2.84830500   -0.12248800    2.43986900
 O                 -2.76938300   -1.10061900    1.50090400
 C                 -3.94585900   -1.61451000    0.95931100
 C                 -3.84222800   -2.23633400   -0.29190900
 C                 -5.04571700   -2.66329000   -0.88053200
 C                 -6.27705600   -2.49969700   -0.25097000
 C                 -6.32688600   -1.88608100    0.99597400
 C                 -5.16083100   -1.43958700    1.61995700
 C                 -5.19876600   -0.78835700    2.97340000
 C                 -4.01935000    0.11981900    3.16391100
 C                 -4.03973800    1.18280500    4.06386100
 C                 -2.92511500    1.99499100    4.26214800
 C                 -1.74983300    1.71109900    3.58325000
 H                 -5.00419600   -3.13476600   -1.85868300
 H                 -7.18952900   -2.84077000   -0.73133900
 H                 -7.28052300   -1.74285600    1.49964800
 H                 -5.19551800   -1.56013900    3.75943300
 H                 -6.13308100   -0.23032100    3.10232900
 H                 -4.95700100    1.37986800    4.61466000
 H                 -2.96748200    2.82914500    4.95565200
 H                 -0.86628800    2.31092000    3.77437100
 B                 -2.51371800   -2.55745500   -1.06290300
 C                 -2.47148200   -2.24068600   -2.58640000
 C                 -3.22811200   -1.17183400   -3.10792800
 C                 -3.13536900   -0.79183100   -4.44233200
 C                 -2.30421700   -1.50370100   -5.30813800
 C                 -1.58402300   -2.60073000   -4.83369100
 C                 -1.66329800   -2.95795600   -3.49085600
 H                 -3.88730200   -0.61785700   -2.44678300
 H                 -3.71127900    0.05378200   -4.80873300
 H                 -2.22847200   -1.21295100   -6.35295900
 H                 -0.95805200   -3.17367500   -5.51264200
 H                 -1.10029100   -3.81725700   -3.13783300
 C                 -1.36377300   -3.33294500   -0.35904500
 C                 -0.03816600   -3.35129500   -0.83769800
 C                  0.90666500   -4.22953700   -0.31805900
 C                  0.55337100   -5.10641300    0.70742000
 C                 -0.73975200   -5.08270900    1.22858900
 C                 -1.67880000   -4.19857600    0.70638300
 H                  0.25241900   -2.67068400   -1.63176200
 H                  1.92065400   -4.24077400   -0.70616000
 H                  1.28941900   -5.80375800    1.09953800
 H                 -1.01542900   -5.75715900    2.03480900
 H                 -2.69069100   -4.20109400    1.10503000
 Kr                -0.00268500   -0.00012200   -2.66701400
137
xan-BPh2_Kr_pes-7.5A
 Si                 2.53578500    0.45622100    0.35101000
 C                  2.70427900    2.04945500   -0.51541800
 C                  2.13327400    3.24977700   -0.04400700
 O                  1.05985300    3.13776100    0.78028300
 C                  0.24083700    4.24749300    0.97696000
 C                 -1.07517000    3.99788200    1.39346100
 C                 -1.91591900    5.12072500    1.50578700
 C                 -1.47435100    6.41180600    1.22883200
 C                 -0.16082100    6.60656400    0.81814200
 C                  0.71537100    5.52722300    0.69336400
 C                  2.13986400    5.72864800    0.25988800
 C                  2.67924500    4.48919800   -0.39068300
 C                  3.73031300    4.52337600   -1.30389500
 C                  4.25320300    3.35813900   -1.86259000
 C                  3.75085800    2.12957900   -1.46129600
 H                 -2.94396000    4.96698200    1.82009700
 H                 -2.15085800    7.25605200    1.32509600
 H                  0.20049600    7.60636000    0.58674400
 H                  2.76414500    5.98359800    1.13099700
 H                  2.21309900    6.58142400   -0.42437700
 H                  4.14207100    5.48989800   -1.58652900
 H                  5.06136500    3.40879300   -2.58573000
 H                  4.19199500    1.21805900   -1.85185800
 B                 -1.68301700    2.61466700    1.82125200
 C                 -3.16386500    2.33403600    1.41731200
 C                 -4.04950200    1.70407200    2.31503200
 C                 -5.41367700    1.61162900    2.04798900
 C                 -5.92615300    2.12057800    0.85567200
 C                 -5.07051300    2.72867700   -0.06484200
 C                 -3.71601600    2.84612500    0.22500500
 H                 -3.66974800    1.32263800    3.25879200
 H                 -6.07798700    1.14544000    2.77118300
 H                 -6.98893400    2.04185300    0.64133500
 H                 -5.46451400    3.12060200   -0.99903700
 H                 -3.07104400    3.35999300   -0.48128700
 C                 -0.95062400    1.70998200    2.85188400
 C                 -1.28466000    0.35471500    3.04553900
 C                 -0.81188500   -0.35400700    4.14533100
 C                  0.01758600    0.27361100    5.07498300
 C                  0.39531900    1.60245000    4.88714000
 C                 -0.07563300    2.30365600    3.78169000
 H                 -1.94178900   -0.13727500    2.33233100
 H                 -1.08862100   -1.39289100    4.29462800
 H                  0.36704000   -0.27815300    5.94391200
 H                  1.04764800    2.09122900    5.60545600
 H                  0.20307000    3.34715800    3.65578600
 C                  2.60706900    0.49604400    2.17047200
 C                  2.41686000   -0.64653300    2.97512700
 O                  1.71059700   -1.67099500    2.43095200
 C                  1.17805200   -2.64580100    3.27177700
 C                  0.08417900   -3.37461500    2.78238100
 C                 -0.49796700   -4.29627700    3.67195000
 C                 -0.01738800   -4.48742100    4.96478300
 C                  1.07007300   -3.74041500    5.40252400
 C                  1.68600100   -2.81455100    4.55879100
 C                  2.87053800   -2.01154100    5.01728600
 C                  2.96579800   -0.72066800    4.25867300
 C                  3.61217200    0.40067200    4.77335500
 C                  3.73318700    1.57853600    4.03747900
 C                  3.24334500    1.62112100    2.74090800
 H                 -1.35127200   -4.87520400    3.33105200
 H                 -0.49144000   -5.20702600    5.62594400
 H                  1.45447300   -3.86847100    6.41224700
 H                  2.80586300   -1.81719600    6.09380800
 H                  3.79565100   -2.59071000    4.86818300
 H                  4.02374600    0.34740100    5.77902800
 H                  4.22630300    2.44632300    4.46458700
 H                  3.38333900    2.51765400    2.14534800
 B                 -0.50280100   -3.32493300    1.32701100
 C                 -2.05289900   -3.42253000    1.17768200
 C                 -2.63711200   -4.16635500    0.13208000
 C                 -4.00983000   -4.39695100    0.07999900
 C                 -4.84327700   -3.86492500    1.06264900
 C                 -4.29753100   -3.10617000    2.09944200
 C                 -2.92315500   -2.90614400    2.15980000
 H                 -1.99942100   -4.61024700   -0.62711700
 H                 -4.42952200   -4.99661900   -0.72370000
 H                 -5.91582500   -4.03643600    1.01971000
 H                 -4.94453200   -2.67960400    2.86166400
 H                 -2.51070300   -2.34658000    2.99375400
 C                  0.42800400   -3.47564200    0.09098000
 C                  1.64250600   -4.17446200    0.22843900
 C                  2.37606900   -4.58136500   -0.88163900
 C                  1.91779300   -4.27754300   -2.16301900
 C                  0.74160400   -3.54570400   -2.32810700
 C                  0.01302700   -3.14326100   -1.21372900
 H                  1.99186600   -4.43990800    1.22343300
 H                  3.29681700   -5.14317500   -0.75055100
 H                  2.47431300   -4.60780600   -3.03649600
 H                  0.39963900   -3.30248800   -3.32932100
 H                 -0.90722100   -2.58067400   -1.34898800
 C                  3.25814300   -1.00128900   -0.46796500
 C                  3.20136300   -1.20460300   -1.86201500
 O                  2.20373000   -0.57345900   -2.53368200
 C                  1.86297000   -1.01854300   -3.80880400
 C                  0.56832900   -0.72024500   -4.25739100
 C                  0.20486900   -1.25350800   -5.50775500
 C                  1.07786400   -2.02720200   -6.26808900
 C                  2.35234700   -2.29241000   -5.77995900
 C                  2.76372500   -1.78522500   -4.54649600
 C                  4.14263100   -2.05404100   -4.01272800
 C                  4.15434800   -1.99256100   -2.51360900
 C                  5.10116100   -2.66485300   -1.74435500
 C                  5.12518400   -2.55821300   -0.35441800
 C                  4.21638900   -1.72308600    0.27789200
 H                 -0.79269200   -1.05027300   -5.88605300
 H                  0.76428300   -2.42473900   -7.22899400
 H                  3.04539900   -2.90255000   -6.35533900
 H                  4.84993100   -1.31037700   -4.41310100
 H                  4.50240200   -3.02985700   -4.35772600
 H                  5.83200500   -3.29200300   -2.25045200
 H                  5.86173200   -3.10455700    0.22665300
 H                  4.26524400   -1.59569200    1.35474800
 B                 -0.48138300    0.20740500   -3.54764900
 C                 -1.97785500   -0.22872300   -3.61321400
 C                 -2.34808500   -1.58916800   -3.63736900
 C                 -3.66718500   -1.98690800   -3.82396700
 C                 -4.65824500   -1.02587400   -4.03029100
 C                 -4.32367700    0.32765000   -4.02458200
 C                 -3.00492700    0.71799300   -3.80455800
 H                 -1.58219100   -2.35009700   -3.52244200
 H                 -3.92285400   -3.04337700   -3.82370200
 H                 -5.68853800   -1.33215900   -4.19241800
 H                 -5.09076500    1.07868300   -4.19536000
 H                 -2.75764000    1.77565400   -3.82697100
 C                 -0.08270000    1.63260600   -3.07080300
 C                 -0.87859200    2.38815700   -2.18687700
 C                 -0.65033700    3.74644600   -1.99153500
 C                  0.39446700    4.38088800   -2.66374900
 C                  1.22440500    3.64854900   -3.51173200
 C                  0.99069500    2.29036400   -3.70196100
 H                 -1.69941900    1.90202500   -1.66526500
 H                 -1.28304400    4.32271500   -1.32379100
 H                  0.55813700    5.44628200   -2.52254500
 H                  2.04414300    4.13857500   -4.02986700
 H                  1.62533700    1.73255400   -4.38641400
 Kr                -4.79833400   -0.81098900   -0.57358100
137
xan-BPh2_Kr_pes-10.0A
 Si                 2.61517200    0.00774300   -0.01319900
 C                  2.97163000   -1.73598600   -0.42232500
 C                  2.72158900   -2.28494100   -1.69705400
 O                  1.78162000   -1.66251700   -2.45163900
 C                  1.24392100   -2.32881000   -3.54968300
 C                 -0.01269300   -1.89076000   -3.98046200
 C                 -0.59519200   -2.60313800   -5.04142000
 C                  0.04507800   -3.68639100   -5.63979900
 C                  1.28867500   -4.09260900   -5.16613200
 C                  1.90791100   -3.41628800   -4.11355500
 C                  3.24838300   -3.84313800   -3.58324000
 C                  3.43523000   -3.39281000   -2.16242300
 C                  4.32480000   -4.01968500   -1.29285100
 C                  4.52548400   -3.55875800    0.00741800
 C                  3.86279100   -2.41806300    0.43523400
 H                 -1.57605800   -2.29819700   -5.39684400
 H                 -0.42858100   -4.21894600   -6.45944700
 H                  1.79133600   -4.94935700   -5.60982800
 H                  4.05090300   -3.41882700   -4.20711300
 H                  3.35548400   -4.93162100   -3.65380300
 H                  4.86716500   -4.89455700   -1.64504100
 H                  5.21165500   -4.07311000    0.67311600
 H                  4.05979500   -2.02678900    1.42768900
 B                 -0.78190200   -0.65569700   -3.38197800
 C                 -2.26320400   -0.87840500   -2.95104400
 C                 -3.20355000    0.16814500   -2.84995400
 C                 -4.53280900   -0.07630800   -2.51782700
 C                 -4.96519400   -1.38046700   -2.27960400
 C                 -4.06269100   -2.43908600   -2.37416900
 C                 -2.73880600   -2.18550100   -2.71082600
 H                 -2.90022000    1.18681000   -3.06794300
 H                 -5.23479300    0.74997900   -2.45519800
 H                 -6.00583000   -1.57548700   -2.03828700
 H                 -4.39352300   -3.45967900   -2.19730600
 H                 -2.05614500   -3.02299900   -2.80393400
 C                 -0.09742800    0.74058700   -3.43999700
 C                 -0.50393400    1.85553600   -2.68084900
 C                 -0.00349800    3.12662000   -2.94209000
 C                  0.94547400    3.31449300   -3.94630800
 C                  1.40639500    2.22172100   -4.67832400
 C                  0.89038800    0.95525400   -4.42254900
 H                 -1.22228700    1.72651300   -1.87654400
 H                 -0.34060900    3.98052900   -2.36434100
 H                  1.32660400    4.31213200   -4.14997000
 H                  2.15690500    2.35876500   -5.45237000
 H                  1.23573200    0.11346500   -5.01765000
 C                  2.96239700    1.23337600   -1.32158500
 C                  2.71661700    2.61241900   -1.15653300
 O                  1.78436100    2.95551200   -0.23293300
 C                  1.25384900    4.24291300   -0.25000400
 C                  0.00587900    4.40177500    0.36124900
 C                 -0.56915200    5.68099100    0.29016900
 C                  0.07029800    6.74041200   -0.35030800
 C                  1.30469300    6.52850900   -0.95626100
 C                  1.91624600    5.27436400   -0.91245500
 C                  3.24718200    5.02455100   -1.56551900
 C                  3.42697600    3.56842100   -1.88780000
 C                  4.30755200    3.12754300   -2.87302300
 C                  4.50278700    1.77084100   -3.12724200
 C                  3.84427900    0.83082400   -2.34878700
 H                 -1.54326200    5.84018400    0.74537100
 H                 -0.39698600    7.72017100   -0.38927500
 H                  1.80617100    7.34100500   -1.47773900
 H                  3.34283500    5.62899200   -2.47484300
 H                  4.05986400    5.35164900   -0.89785200
 H                  4.84719500    3.86931000   -3.45799400
 H                  5.18178100    1.45071300   -3.91146400
 H                  4.03781700   -0.22453100   -2.50865600
 B                 -0.76039100    3.26560800    1.13468100
 C                 -2.24259500    3.00309000    0.73008900
 C                 -3.18154600    2.38892100    1.58513500
 C                 -4.51079700    2.22301200    1.20820200
 C                 -4.94588300    2.67369300   -0.03777000
 C                 -4.04586000    3.29074600   -0.90543900
 C                 -2.72107500    3.45354200   -0.51919600
 H                 -2.87782600    2.06633800    2.57546200
 H                 -5.21097300    1.75225700    1.89186000
 H                 -5.98712700    2.56277800   -0.32535800
 H                 -4.37821700    3.65569700   -1.87435300
 H                 -2.04023100    3.95652100   -1.19698200
 C                 -0.06694700    2.61541100    2.36685500
 C                  0.92106200    3.36095700    3.04165800
 C                  1.44546900    2.94726700    4.26207800
 C                  0.99204900    1.76360200    4.84145500
 C                  0.04277400    0.98609800    4.17912200
 C                 -0.46485900    1.39671400    2.95114300
 H                  1.26035600    4.30001600    2.61145500
 H                  2.19648600    3.55035000    4.76553000
 H                  1.37937000    1.43989500    5.80437800
 H                 -0.28871100    0.05616100    4.62859200
 H                 -1.18157900    0.76208100    2.43834700
 C                  2.97707000    0.52674900    1.69976900
 C                  2.74171800   -0.30751300    2.81226700
 O                  1.81041700   -1.28097600    2.65353200
 C                  1.29009000   -1.91231600    3.78038600
 C                  0.04073500   -2.52131300    3.62255400
 C                 -0.52455300   -3.10006500    4.77052800
 C                  0.12549500   -3.07602300    6.00266300
 C                  1.36068800   -2.44500700    6.11213000
 C                  1.96262200   -1.85486500    4.99944500
 C                  3.29373300   -1.16317900    5.09880000
 C                  3.46160200   -0.15279300    4.00012300
 C                  4.34128100    0.92218800    4.10523700
 C                  4.52748700    1.82170600    3.05666200
 C                  3.85992100    1.61783000    1.85830100
 H                 -1.49936200   -3.57390900    4.68891400
 H                 -0.33449000   -3.53251200    6.87434000
 H                  1.87013500   -2.39989000    7.07233100
 H                  4.10658600   -1.90399700    5.03777700
 H                  3.39866300   -0.68071900    6.07734800
 H                  4.88831700    1.05754900    5.03584900
 H                  5.20661000    2.66144500    3.16691400
 H                  4.04621700    2.28490200    1.02337100
 B                 -0.73807600   -2.62176300    2.25884800
 C                 -2.21750800   -2.13085900    2.24503600
 C                 -2.68442400   -1.27372400    3.26470300
 C                 -4.00762800   -0.85436500    3.32897100
 C                 -4.91785400   -1.29427600    2.36887600
 C                 -4.49386800   -2.14685600    1.35002400
 C                 -3.16608000   -2.55953700    1.29288000
 H                 -1.99603700   -0.94122200    4.03385200
 H                 -4.33116700   -0.19813400    4.13330200
 H                 -5.95801100   -0.98766500    2.42687200
 H                 -5.20168100   -2.50039400    0.60612400
 H                 -2.87106200   -3.25536400    0.51452800
 C                 -0.05939100   -3.36873100    1.07434800
 C                 -0.46579400   -3.25755700   -0.26995100
 C                  0.02263000   -4.12062400   -1.24501600
 C                  0.96130000   -5.09631900   -0.91159000
 C                  1.42343500   -5.19481500    0.39958200
 C                  0.91800200   -4.33955400    1.37352800
 H                 -1.17502500   -2.48632900   -0.55559700
 H                 -0.31628300   -4.03895200   -2.27220100
 H                  1.33356600   -5.77242600   -1.67730200
 H                  2.16612600   -5.94321100    0.66320500
 H                  1.26247400   -4.44418300    2.39936500
 Kr                -7.38463700   -0.00513300    0.04724300
138
xan-BPh2_N2
 Si                -0.00221600    0.00941400    2.27970200
 C                 -1.32217100   -1.16713000    2.74714800
 C                 -1.28061600   -2.51122900    2.35607900
 O                 -0.41532400   -2.81387900    1.34222500
 C                 -0.63038300   -3.97879900    0.61681100
 C                 -0.07267600   -4.02674800   -0.66977700
 C                 -0.41827700   -5.14074200   -1.45646200
 C                 -1.21676800   -6.17259900   -0.96635400
 C                 -1.68992600   -6.10730100    0.33964600
 C                 -1.40568100   -5.00612300    1.15065700
 C                 -1.91979200   -4.91410800    2.56154100
 C                 -2.06128100   -3.48040800    2.98396400
 C                 -2.92771400   -3.06996700    3.99716400
 C                 -3.01687500   -1.73494200    4.38549700
 C                 -2.20970900   -0.78653000    3.76606600
 H                 -0.02496700   -5.20241000   -2.46726800
 H                 -1.45855900   -7.02472500   -1.59495400
 H                 -2.30392300   -6.91084100    0.74098000
 H                 -1.22804700   -5.43225500    3.24428100
 H                 -2.88022000   -5.43414200    2.65126700
 H                 -3.54823400   -3.81768400    4.48659200
 H                 -3.70429500   -1.43834900    5.17191500
 H                 -2.25406900    0.25256200    4.08112300
 B                  1.06422400   -3.10528000   -1.22825600
 C                  1.06460100   -2.77787600   -2.75389000
 C                  2.24202600   -2.90476200   -3.51928400
 C                  2.23071000   -2.74021700   -4.90249300
 C                  1.04320200   -2.40343300   -5.55323500
 C                 -0.13148600   -2.24616600   -4.81758800
 C                 -0.11945900   -2.45477900   -3.44259800
 H                  3.17111800   -3.18055800   -3.02736600
 H                  3.14633800   -2.87739000   -5.47260100
 H                  1.03191900   -2.26778000   -6.63211400
 H                 -1.05768900   -1.97416500   -5.31238000
 H                 -1.05058100   -2.36418100   -2.89198300
 C                  2.30122000   -2.74581500   -0.35574200
 C                  3.24049000   -1.78882100   -0.78575300
 C                  4.46598200   -1.62517300   -0.15171400
 C                  4.77538300   -2.40995200    0.95873600
 C                  3.85031900   -3.33888500    1.43674900
 C                  2.63081300   -3.49981900    0.78802700
 H                  3.01374000   -1.17741400   -1.65204600
 H                  5.17729000   -0.89665800   -0.52760300
 H                  5.73817500   -2.29898200    1.45156400
 H                  4.08874000   -3.94551900    2.30605000
 H                  1.93513500   -4.25303600    1.14815900
 C                  1.67711800   -0.54135200    2.75008600
 C                  2.82074800    0.16204000    2.35136400
 O                  2.65029600    1.05230700    1.32853900
 C                  3.76658500    1.44637100    0.60214100
 C                  3.52880300    1.94770000   -0.68661700
 C                  4.66593300    2.20370700   -1.47433600
 C                  5.95899700    2.03127300   -0.98361200
 C                  6.13944500    1.59423300    0.32411200
 C                  5.04409400    1.29218000    1.13660000
 C                  5.22297500    0.80820400    2.54980700
 C                  4.05050500   -0.02467000    2.98055500
 C                  4.12773900   -0.97050900    4.00294500
 C                  3.01591700   -1.71087900    4.39875000
 C                  1.79093300   -1.49103600    3.77758700
 H                  4.52235900    2.57120700   -2.48654100
 H                  6.81765100    2.24630100   -1.61304900
 H                  7.14248200    1.46694200    0.72593300
 H                  6.15161900    0.23333200    2.64021100
 H                  5.33125500    1.66971500    3.22741400
 H                  5.08562900   -1.13008700    4.49351900
 H                  3.10259700   -2.44710700    5.19210800
 H                  0.91290500   -2.04538900    4.09813300
 B                  2.16126100    2.46647400   -1.24742800
 C                  1.87606400    2.29270500   -2.77152600
 C                  1.38585000    3.36647900   -3.54285800
 C                  1.24538200    3.26370400   -4.92492400
 C                  1.55581900    2.06516200   -5.56851000
 C                  2.01933300    0.97836400   -4.82696500
 C                  2.19682300    1.10396100   -3.45334400
 H                  1.15408200    4.31058300   -3.05687700
 H                  0.89724500    4.11839700   -5.49983000
 H                  1.44138300    1.97932100   -6.64649400
 H                  2.25386100    0.03900300   -5.31611300
 H                  2.59346500    0.25987100   -2.89798100
 C                  1.22997900    3.35994000   -0.37854300
 C                  1.71909100    4.03103200    0.75978000
 C                  0.96933100    5.00956400    1.40344500
 C                 -0.29909000    5.34084700    0.92545200
 C                 -0.82493000    4.67187400   -0.17937700
 C                 -0.07012100    3.68914600   -0.80791700
 H                  2.72034400    3.80953300    1.11955700
 H                  1.37615300    5.52597000    2.26851800
 H                 -0.87686000    6.12177500    1.41380900
 H                 -1.81249100    4.91934100   -0.55539200
 H                 -0.48762400    3.18014200   -1.66954400
 C                 -0.36600400    1.74165500    2.74025200
 C                 -1.54952900    2.37461700    2.34052800
 O                 -2.23695300    1.77284600    1.32407900
 C                 -3.13468200    2.53799900    0.59076700
 C                 -3.44645000    2.07434700   -0.69642600
 C                 -4.23429000    2.92728100   -1.49084100
 C                 -4.73280100    4.13590800   -1.00774000
 C                 -4.44857400    4.51739200    0.29894300
 C                 -3.64148000    3.72406400    1.11776700
 C                 -3.31447500    4.12792400    2.52973800
 C                 -2.00441900    3.53600300    2.96275100
 C                 -1.22308500    4.08466500    3.97975700
 C                 -0.02383400    3.49722000    4.37707800
 C                  0.40007300    2.32350800    3.76265200
 H                 -4.47794900    2.61392200   -2.50210600
 H                 -5.34645400    4.76878900   -1.64225400
 H                 -4.84126300    5.45162400    0.69485700
 H                 -4.11338700    3.78965900    3.20827100
 H                 -3.28585900    5.22001300    2.61611600
 H                 -1.56494700    4.99644900    4.46498800
 H                  0.57088800    3.94694900    5.16639200
 H                  1.32101100    1.84468200    4.08441600
 B                 -3.21379900    0.62659300   -1.24766000
 C                 -2.92396000    0.45498300   -2.77129200
 C                 -2.05306900    1.31730000   -3.46322800
 C                 -1.86473000    1.21700500   -4.83751900
 C                 -2.58496700    0.27276600   -5.56943600
 C                 -3.46850400   -0.58659100   -4.91539500
 C                 -3.61876900   -0.50719900   -3.53275300
 H                 -1.51121200    2.08225200   -2.91582700
 H                 -1.16700200    1.88223800   -5.33483100
 H                 -2.46069300    0.20990500   -6.64791800
 H                 -4.04210300   -1.31571000   -5.48245700
 H                 -4.32099400   -1.17332200   -3.03841700
 C                 -3.52698700   -0.61988200   -0.37075500
 C                 -3.16484200   -1.91454900   -0.78984500
 C                 -3.64146000   -3.05344100   -0.15235600
 C                 -4.48454700   -2.92197100    0.95064500
 C                 -4.82974400   -1.65336200    1.41806900
 C                 -4.35405500   -0.52104300    0.76572600
 H                 -2.51510200   -2.02996500   -1.65028600
 H                 -3.36366000   -4.03604600   -0.52009100
 H                 -4.87420300   -3.80813000    1.44569600
 H                 -5.48114000   -1.55081300    2.28162200
 H                 -4.66145200    0.46030800    1.11704800
 N                  0.00025900    0.00302100    0.29213200
 N                  0.00054700    0.00484000   -0.81074900